# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1057090'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        iPrGe5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H70 Ge5'
_chemical_formula_sum            'C40 H70 Ge5'
_chemical_formula_weight         913.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y-1/2, -z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   11.2890(2)
_cell_length_b                   49.9471(9)
_cell_length_c                   16.5855(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9351.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    110205
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             3760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.200
_shelx_estimated_absorpt_T_min   0.612
_shelx_estimated_absorpt_T_max   0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            152447
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10726
_reflns_number_gt                9182
_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+43.0176P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10726
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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
Ge1 Ge 0.79705(4) 0.06577(2) 0.54488(3) 0.02200(10) Uani 1 1 d . . . . .
Ge2 Ge 0.38889(4) 0.05249(2) 0.43152(3) 0.02100(9) Uani 1 1 d . . . . .
Ge3 Ge 0.22077(4) 0.13960(2) 0.33251(3) 0.02180(10) Uani 1 1 d . . . . .
Ge4 Ge 0.50543(4) 0.21126(2) 0.41380(3) 0.02534(10) Uani 1 1 d . . . . .
Ge5 Ge 0.70213(4) 0.15822(2) 0.62895(3) 0.02580(10) Uani 1 1 d . . . . .
C1 C 0.6472(4) 0.06020(8) 0.4931(3) 0.0255(9) Uani 1 1 d . . . . .
C2 C 0.5485(4) 0.05749(8) 0.4671(3) 0.0259(9) Uani 1 1 d . . . . .
C3 C 0.3328(4) 0.08576(8) 0.3892(2) 0.0237(8) Uani 1 1 d . . . . .
C4 C 0.2923(4) 0.10646(8) 0.3652(2) 0.0248(8) Uani 1 1 d . . . . .
C5 C 0.3396(4) 0.16662(8) 0.3482(3) 0.0238(8) Uani 1 1 d . . . . .
C6 C 0.4077(4) 0.18413(8) 0.3670(2) 0.0243(9) Uani 1 1 d . . . . .
C7 C 0.6060(5) 0.19220(9) 0.4869(3) 0.0352(11) Uani 1 1 d . . . . .
C8 C 0.6538(4) 0.17898(9) 0.5379(3) 0.0325(10) Uani 1 1 d . . . . .
C9 C 0.7723(4) 0.12570(8) 0.5919(3) 0.0269(9) Uani 1 1 d . . . . .
C10 C 0.7938(4) 0.10286(8) 0.5735(3) 0.0268(9) Uani 1 1 d . . . . .
C11 C 0.7985(4) 0.04432(8) 0.6432(3) 0.0300(10) Uani 1 1 d . . . . .
H11 H 0.7976 0.0251 0.6267 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6869(4) 0.04935(10) 0.6933(3) 0.0361(11) Uani 1 1 d . . . . .
H12A H 0.6861 0.0680 0.7118 0.043 Uiso 1 1 calc R U . . .
H12B H 0.6865 0.0374 0.7400 0.043 Uiso 1 1 calc R U . . .
H12C H 0.6166 0.0459 0.6602 0.043 Uiso 1 1 calc R U . . .
C13 C 0.9098(5) 0.04889(13) 0.6917(3) 0.0526(15) Uani 1 1 d . . . . .
H13A H 0.9103 0.0369 0.7384 0.063 Uiso 1 1 calc R U . . .
H13B H 0.9121 0.0675 0.7102 0.063 Uiso 1 1 calc R U . . .
H13C H 0.9792 0.0453 0.6579 0.063 Uiso 1 1 calc R U . . .
C14 C 0.9296(4) 0.05686(9) 0.4748(3) 0.0350(11) Uani 1 1 d . . . . .
H14 H 1.0026 0.0576 0.5089 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9473(6) 0.07613(11) 0.4082(4) 0.0631(19) Uani 1 1 d . . . . .
H15A H 0.9581 0.0941 0.4304 0.076 Uiso 1 1 calc R U . . .
H15B H 0.8777 0.0760 0.3728 0.076 Uiso 1 1 calc R U . . .
H15C H 1.0177 0.0711 0.3772 0.076 Uiso 1 1 calc R U . . .
C16 C 0.9192(5) 0.02833(9) 0.4446(3) 0.0443(13) Uani 1 1 d . . . . .
H16A H 0.9891 0.0238 0.4123 0.053 Uiso 1 1 calc R U . . .
H16B H 0.8479 0.0266 0.4114 0.053 Uiso 1 1 calc R U . . .
H16C H 0.9139 0.0161 0.4907 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2921(4) 0.04338(8) 0.5256(3) 0.0291(9) Uani 1 1 d . . . . .
H17 H 0.2122 0.0379 0.5056 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2752(6) 0.06721(10) 0.5810(3) 0.0500(15) Uani 1 1 d . . . . .
H18A H 0.2230 0.0622 0.6257 0.060 Uiso 1 1 calc R U . . .
H18B H 0.2393 0.0820 0.5507 0.060 Uiso 1 1 calc R U . . .
H18C H 0.3521 0.0729 0.6023 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3454(5) 0.01958(9) 0.5706(3) 0.0350(11) Uani 1 1 d . . . . .
H19A H 0.3541 0.0044 0.5335 0.042 Uiso 1 1 calc R U . . .
H19B H 0.2931 0.0145 0.6152 0.042 Uiso 1 1 calc R U . . .
H19C H 0.4233 0.0246 0.5920 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3836(4) 0.02548(8) 0.3466(3) 0.0247(9) Uani 1 1 d . . . . .
H20 H 0.3879 0.0075 0.3730 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4890(4) 0.02787(10) 0.2899(3) 0.0357(11) Uani 1 1 d . . . . .
H21A H 0.5626 0.0265 0.3210 0.043 Uiso 1 1 calc R U . . .
H21B H 0.4863 0.0452 0.2623 0.043 Uiso 1 1 calc R U . . .
H21C H 0.4860 0.0134 0.2500 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2660(4) 0.02702(9) 0.3013(3) 0.0320(10) Uani 1 1 d . . . . .
H22A H 0.2595 0.0444 0.2744 0.038 Uiso 1 1 calc R U . . .
H22B H 0.2004 0.0249 0.3395 0.038 Uiso 1 1 calc R U . . .
H22C H 0.2626 0.0127 0.2610 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0924(4) 0.14764(8) 0.4077(3) 0.0304(10) Uani 1 1 d . . . . .
H23 H 0.0259 0.1350 0.3960 0.036 Uiso 1 1 calc R U . . .
C24 C 0.1310(6) 0.14311(12) 0.4951(3) 0.0540(16) Uani 1 1 d . . . . .
H24A H 0.0624 0.1450 0.5308 0.065 Uiso 1 1 calc R U . . .
H24B H 0.1911 0.1564 0.5098 0.065 Uiso 1 1 calc R U . . .
H24C H 0.1643 0.1251 0.5006 0.065 Uiso 1 1 calc R U . . .
C25 C 0.0459(4) 0.17601(9) 0.3954(3) 0.0381(11) Uani 1 1 d . . . . .
H25A H -0.0201 0.1793 0.4325 0.046 Uiso 1 1 calc R U . . .
H25B H 0.0183 0.1781 0.3397 0.046 Uiso 1 1 calc R U . . .
H25C H 0.1095 0.1889 0.4061 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1708(4) 0.13660(9) 0.2203(3) 0.0291(9) Uani 1 1 d . . . . .
H26 H 0.1159 0.1518 0.2084 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1028(5) 0.11053(10) 0.2079(3) 0.0451(13) Uani 1 1 d . . . . .
H27A H 0.0348 0.1100 0.2446 0.054 Uiso 1 1 calc R U . . .
H27B H 0.1551 0.0953 0.2191 0.054 Uiso 1 1 calc R U . . .
H27C H 0.0748 0.1095 0.1520 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2755(5) 0.13856(11) 0.1632(3) 0.0466(13) Uani 1 1 d . . . . .
H28A H 0.3322 0.1243 0.1754 0.056 Uiso 1 1 calc R U . . .
H28B H 0.3141 0.1560 0.1700 0.056 Uiso 1 1 calc R U . . .
H28C H 0.2478 0.1367 0.1075 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4062(5) 0.23457(9) 0.4801(3) 0.0380(11) Uani 1 1 d . . . . .
H29 H 0.3502 0.2443 0.4436 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3337(6) 0.21834(12) 0.5397(4) 0.0587(17) Uani 1 1 d . . . . .
H30A H 0.2843 0.2304 0.5719 0.070 Uiso 1 1 calc R U . . .
H30B H 0.3871 0.2084 0.5754 0.070 Uiso 1 1 calc R U . . .
H30C H 0.2831 0.2057 0.5103 0.070 Uiso 1 1 calc R U . . .
C31 C 0.4825(6) 0.25538(10) 0.5232(3) 0.0538(16) Uani 1 1 d . . . . .
H31A H 0.4317 0.2672 0.5553 0.065 Uiso 1 1 calc R U . . .
H31B H 0.5258 0.2660 0.4833 0.065 Uiso 1 1 calc R U . . .
H31C H 0.5391 0.2463 0.5587 0.065 Uiso 1 1 calc R U . . .
C32 C 0.5928(4) 0.23096(8) 0.3314(3) 0.0323(10) Uani 1 1 d . . . . .
H32 H 0.6230 0.2478 0.3566 0.039 Uiso 1 1 calc R U . . .
C33 C 0.5102(5) 0.23888(9) 0.2632(3) 0.0389(11) Uani 1 1 d . . . . .
H33A H 0.4815 0.2227 0.2359 0.047 Uiso 1 1 calc R U . . .
H33B H 0.5529 0.2502 0.2246 0.047 Uiso 1 1 calc R U . . .
H33C H 0.4427 0.2489 0.2852 0.047 Uiso 1 1 calc R U . . .
C34 C 0.6990(5) 0.21539(11) 0.3005(4) 0.0499(14) Uani 1 1 d . . . . .
H34A H 0.6723 0.1984 0.2769 0.060 Uiso 1 1 calc R U . . .
H34B H 0.7533 0.2117 0.3453 0.060 Uiso 1 1 calc R U . . .
H34C H 0.7401 0.2260 0.2593 0.060 Uiso 1 1 calc R U . . .
C35 C 0.5603(5) 0.14761(10) 0.6869(3) 0.0428(13) Uani 1 1 d . . . . .
H35 H 0.5180 0.1643 0.7034 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4763(6) 0.13164(13) 0.6330(5) 0.072(2) Uani 1 1 d . . . . .
H36A H 0.4599 0.1418 0.5838 0.087 Uiso 1 1 calc R U . . .
H36B H 0.4020 0.1283 0.6619 0.087 Uiso 1 1 calc R U . . .
H36C H 0.5131 0.1145 0.6188 0.087 Uiso 1 1 calc R U . . .
C37 C 0.5907(6) 0.13223(12) 0.7637(4) 0.0627(18) Uani 1 1 d . . . . .
H37A H 0.6349 0.1160 0.7497 0.075 Uiso 1 1 calc R U . . .
H37B H 0.5175 0.1273 0.7917 0.075 Uiso 1 1 calc R U . . .
H37C H 0.6392 0.1435 0.7989 0.075 Uiso 1 1 calc R U . . .
C38 C 0.8110(4) 0.17986(8) 0.6928(3) 0.0275(9) Uani 1 1 d . . . . .
H38 H 0.8423 0.1685 0.7377 0.033 Uiso 1 1 calc R U . . .
C39 C 0.9147(4) 0.18926(10) 0.6426(3) 0.0386(11) Uani 1 1 d . . . . .
H39A H 0.8856 0.2001 0.5975 0.046 Uiso 1 1 calc R U . . .
H39B H 0.9577 0.1737 0.6217 0.046 Uiso 1 1 calc R U . . .
H39C H 0.9679 0.2001 0.6761 0.046 Uiso 1 1 calc R U . . .
C40 C 0.7443(5) 0.20347(10) 0.7300(3) 0.0451(14) Uani 1 1 d . . . . .
H40A H 0.7998 0.2147 0.7605 0.054 Uiso 1 1 calc R U . . .
H40B H 0.6826 0.1967 0.7664 0.054 Uiso 1 1 calc R U . . .
H40C H 0.7077 0.2141 0.6871 0.054 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 C10 1.912(4) . ?
Ge1 C1 1.917(4) . ?
Ge1 C14 1.947(5) . ?
Ge1 C11 1.951(4) . ?
Ge2 C3 1.912(4) . ?
Ge2 C2 1.913(5) . ?
Ge2 C20 1.951(4) . ?
Ge2 C17 1.958(4) . ?
Ge3 C4 1.920(4) . ?
Ge3 C5 1.920(4) . ?
Ge3 C26 1.950(4) . ?
Ge3 C23 1.953(4) . ?
Ge4 C6 1.912(4) . ?
Ge4 C7 1.914(5) . ?
Ge4 C32 1.952(5) . ?
Ge4 C29 1.954(5) . ?
Ge5 C9 1.909(4) . ?
Ge5 C8 1.911(5) . ?
Ge5 C35 1.942(5) . ?
Ge5 C38 1.950(4) . ?
C1 C2 1.203(6) . ?
C3 C4 1.199(6) . ?
C5 C6 1.206(6) . ?
C7 C8 1.201(6) . ?
C9 C10 1.206(6) . ?
C11 C13 1.509(7) . ?
C11 C12 1.529(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.478(7) . ?
C14 C16 1.514(6) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.516(6) . ?
C17 C19 1.527(6) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.521(6) . ?
C20 C22 1.527(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.525(6) . ?
C23 C24 1.531(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.517(7) . ?
C26 C27 1.526(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.518(8) . ?
C29 C31 1.528(7) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.518(6) . ?
C32 C34 1.519(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.526(8) . ?
C35 C36 1.527(8) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.511(6) . ?
C38 C40 1.530(6) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C10 Ge1 C1 103.58(18) . . ?
C10 Ge1 C14 112.61(19) . . ?
C1 Ge1 C14 112.16(19) . . ?
C10 Ge1 C11 108.95(18) . . ?
C1 Ge1 C11 107.56(19) . . ?
C14 Ge1 C11 111.6(2) . . ?
C3 Ge2 C2 108.16(17) . . ?
C3 Ge2 C20 109.00(17) . . ?
C2 Ge2 C20 110.00(18) . . ?
C3 Ge2 C17 108.07(18) . . ?
C2 Ge2 C17 108.06(19) . . ?
C20 Ge2 C17 113.41(18) . . ?
C4 Ge3 C5 105.90(18) . . ?
C4 Ge3 C26 108.96(18) . . ?
C5 Ge3 C26 112.66(18) . . ?
C4 Ge3 C23 107.99(18) . . ?
C5 Ge3 C23 106.70(19) . . ?
C26 Ge3 C23 114.2(2) . . ?
C6 Ge4 C7 104.30(18) . . ?
C6 Ge4 C32 111.37(18) . . ?
C7 Ge4 C32 113.2(2) . . ?
C6 Ge4 C29 108.7(2) . . ?
C7 Ge4 C29 106.3(2) . . ?
C32 Ge4 C29 112.5(2) . . ?
C9 Ge5 C8 109.00(19) . . ?
C9 Ge5 C35 105.6(2) . . ?
C8 Ge5 C35 107.7(2) . . ?
C9 Ge5 C38 112.64(19) . . ?
C8 Ge5 C38 108.00(19) . . ?
C35 Ge5 C38 113.7(2) . . ?
C2 C1 Ge1 174.0(4) . . ?
C1 C2 Ge2 176.8(4) . . ?
C4 C3 Ge2 176.4(4) . . ?
C3 C4 Ge3 176.4(4) . . ?
C6 C5 Ge3 172.0(4) . . ?
C5 C6 Ge4 170.8(4) . . ?
C8 C7 Ge4 170.3(5) . . ?
C7 C8 Ge5 169.4(5) . . ?
C10 C9 Ge5 166.0(4) . . ?
C9 C10 Ge1 169.5(4) . . ?
C13 C11 C12 111.8(4) . . ?
C13 C11 Ge1 111.6(3) . . ?
C12 C11 Ge1 110.9(3) . . ?
C13 C11 H11 107.4 . . ?
C12 C11 H11 107.4 . . ?
Ge1 C11 H11 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 112.1(4) . . ?
C15 C14 Ge1 113.6(4) . . ?
C16 C14 Ge1 110.7(3) . . ?
C15 C14 H14 106.6 . . ?
C16 C14 H14 106.6 . . ?
Ge1 C14 H14 106.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 111.4(4) . . ?
C18 C17 Ge2 111.8(3) . . ?
C19 C17 Ge2 110.5(3) . . ?
C18 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
Ge2 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 111.9(4) . . ?
C21 C20 Ge2 111.6(3) . . ?
C22 C20 Ge2 110.3(3) . . ?
C21 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
Ge2 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 111.2(4) . . ?
C25 C23 Ge3 111.2(3) . . ?
C24 C23 Ge3 111.3(3) . . ?
C25 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
Ge3 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 111.3(4) . . ?
C28 C26 Ge3 111.4(3) . . ?
C27 C26 Ge3 109.9(3) . . ?
C28 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
Ge3 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 111.2(4) . . ?
C30 C29 Ge4 110.9(3) . . ?
C31 C29 Ge4 110.2(4) . . ?
C30 C29 H29 108.1 . . ?
C31 C29 H29 108.1 . . ?
Ge4 C29 H29 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 111.6(4) . . ?
C33 C32 Ge4 110.0(3) . . ?
C34 C32 Ge4 112.2(3) . . ?
C33 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
Ge4 C32 H32 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 111.4(5) . . ?
C37 C35 Ge5 111.4(4) . . ?
C36 C35 Ge5 111.4(4) . . ?
C37 C35 H35 107.5 . . ?
C36 C35 H35 107.5 . . ?
Ge5 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C40 111.4(4) . . ?
C39 C38 Ge5 111.2(3) . . ?
C40 C38 Ge5 109.6(3) . . ?
C39 C38 H38 108.2 . . ?
C40 C38 H38 108.2 . . ?
Ge5 C38 H38 108.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Ge5 C9 C10 Ge1 19(4) . . . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.120

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1057091'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        iPrGe10
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H140 Ge10'
_chemical_formula_sum            'C80 H140 Ge10'
_chemical_formula_weight         1827.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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                   8.62692(16)
_cell_length_b                   16.1073(3)
_cell_length_c                   18.5212(3)
_cell_angle_alpha                105.9307(7)
_cell_angle_beta                 96.9004(7)
_cell_angle_gamma                104.5367(7)
_cell_volume                     2345.65(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    35010
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.189
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            40719
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.995
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_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             10722
_reflns_number_gt                10056
_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0238P)²+0.8821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10722
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0170
_refine_ls_wR_factor_ref         0.0490
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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
Ge1 Ge 0.70966(2) 0.95066(2) 0.74862(2) 0.02068(4) Uani 1 1 d . . . . .
Ge2 Ge 0.73297(2) 0.63799(2) 0.61901(2) 0.01543(4) Uani 1 1 d . . . . .
Ge3 Ge 0.86774(2) 0.73351(2) 0.39798(2) 0.01786(4) Uani 1 1 d . . . . .
Ge4 Ge 0.89386(2) 0.57332(2) 0.12914(2) 0.01630(4) Uani 1 1 d . . . . .
Ge5 Ge 0.85432(2) 0.83092(2) 0.03234(2) 0.01833(4) Uani 1 1 d . . . . .
C1 C 0.87860(19) 1.01698(10) 0.83787(9) 0.0267(3) Uani 1 1 d . . . . .
C2 C 0.73723(18) 0.83468(10) 0.70462(8) 0.0237(3) Uani 1 1 d . . . . .
C3 C 0.74244(18) 0.75955(9) 0.67370(8) 0.0215(3) Uani 1 1 d . . . . .
C4 C 0.77744(17) 0.64739(9) 0.52232(8) 0.0196(3) Uani 1 1 d . . . . .
C5 C 0.80781(17) 0.66619(9) 0.46562(8) 0.0210(3) Uani 1 1 d . . . . .
C6 C 0.88755(17) 0.65920(10) 0.30150(8) 0.0208(3) Uani 1 1 d . . . . .
C7 C 0.89319(17) 0.62500(9) 0.23557(8) 0.0201(3) Uani 1 1 d . . . . .
C8 C 0.86713(18) 0.66369(10) 0.08395(8) 0.0220(3) Uani 1 1 d . . . . .
C9 C 0.85912(18) 0.72542(10) 0.06050(8) 0.0226(3) Uani 1 1 d . . . . .
C10 C 1.01747(19) 0.92717(10) 0.11023(9) 0.0271(3) Uani 1 1 d . . . . .
C11 C 0.5000(2) 0.93309(11) 0.78176(10) 0.0305(3) Uani 1 1 d . . . . .
H11 H 0.5040 0.9914 0.8201 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4792(2) 0.86175(13) 0.82253(11) 0.0401(4) Uani 1 1 d . . . . .
H12A H 0.4693 0.8029 0.7858 0.048 Uiso 1 1 calc R U . . .
H12B H 0.3803 0.8581 0.8441 0.048 Uiso 1 1 calc R U . . .
H12C H 0.5746 0.8784 0.8639 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3539(2) 0.90958(15) 0.71707(13) 0.0471(5) Uani 1 1 d . . . . .
H13A H 0.3521 0.8555 0.6762 0.057 Uiso 1 1 calc R U . . .
H13B H 0.3627 0.9602 0.6966 0.057 Uiso 1 1 calc R U . . .
H13C H 0.2528 0.8979 0.7367 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7442(2) 1.02174(10) 0.67817(9) 0.0288(3) Uani 1 1 d . . . . .
H14 H 0.8605 1.0316 0.6722 0.035 Uiso 1 1 calc R U . . .
C15 C 0.7240(3) 1.11478(12) 0.71513(12) 0.0408(4) Uani 1 1 d . . . . .
H15A H 0.8019 1.1449 0.7642 0.049 Uiso 1 1 calc R U . . .
H15B H 0.6123 1.1076 0.7239 0.049 Uiso 1 1 calc R U . . .
H15C H 0.7449 1.1514 0.6810 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6368(3) 0.97260(15) 0.59833(11) 0.0498(5) Uani 1 1 d . . . . .
H16A H 0.6673 1.0079 0.5640 0.060 Uiso 1 1 calc R U . . .
H16B H 0.5218 0.9654 0.6014 0.060 Uiso 1 1 calc R U . . .
H16C H 0.6523 0.9129 0.5784 0.060 Uiso 1 1 calc R U . . .
C17 C 0.50973(17) 0.56315(9) 0.60744(8) 0.0215(3) Uani 1 1 d . . . . .
H17 H 0.4964 0.5018 0.5712 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4775(2) 0.55241(12) 0.68438(10) 0.0343(4) Uani 1 1 d . . . . .
H18A H 0.4910 0.6119 0.7210 0.041 Uiso 1 1 calc R U . . .
H18B H 0.5552 0.5249 0.7042 0.041 Uiso 1 1 calc R U . . .
H18C H 0.3657 0.5136 0.6772 0.041 Uiso 1 1 calc R U . . .
C19 C 0.38720(19) 0.60274(12) 0.57304(10) 0.0314(3) Uani 1 1 d . . . . .
H19A H 0.3952 0.6620 0.6086 0.038 Uiso 1 1 calc R U . . .
H19B H 0.2762 0.5621 0.5642 0.038 Uiso 1 1 calc R U . . .
H19C H 0.4115 0.6096 0.5243 0.038 Uiso 1 1 calc R U . . .
C20 C 0.90501(18) 0.60240(10) 0.67021(8) 0.0224(3) Uani 1 1 d . . . . .
H20 H 0.8782 0.5980 0.7203 0.027 Uiso 1 1 calc R U . . .
C21 C 0.9102(2) 0.50935(11) 0.62311(10) 0.0339(4) Uani 1 1 d . . . . .
H21A H 0.8024 0.4652 0.6133 0.041 Uiso 1 1 calc R U . . .
H21B H 0.9918 0.4910 0.6516 0.041 Uiso 1 1 calc R U . . .
H21C H 0.9398 0.5122 0.5742 0.041 Uiso 1 1 calc R U . . .
C22 C 1.0701(2) 0.67440(12) 0.68720(11) 0.0354(4) Uani 1 1 d . . . . .
H22A H 1.0975 0.6817 0.6390 0.042 Uiso 1 1 calc R U . . .
H22B H 1.1547 0.6557 0.7132 0.042 Uiso 1 1 calc R U . . .
H22C H 1.0639 0.7320 0.7203 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6938(2) 0.78581(11) 0.37434(9) 0.0302(3) Uani 1 1 d . . . . .
H23 H 0.6773 0.8238 0.4237 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5339(2) 0.71132(14) 0.33481(13) 0.0461(5) Uani 1 1 d . . . . .
H24A H 0.5041 0.6743 0.3680 0.055 Uiso 1 1 calc R U . . .
H24B H 0.5474 0.6732 0.2861 0.055 Uiso 1 1 calc R U . . .
H24C H 0.4472 0.7385 0.3249 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7455(3) 0.84674(15) 0.32596(14) 0.0509(5) Uani 1 1 d . . . . .
H25A H 0.7644 0.8109 0.2776 0.061 Uiso 1 1 calc R U . . .
H25B H 0.8464 0.8949 0.3540 0.061 Uiso 1 1 calc R U . . .
H25C H 0.6589 0.8736 0.3151 0.061 Uiso 1 1 calc R U . . .
C26 C 1.0783(2) 0.82251(11) 0.45082(9) 0.0306(3) Uani 1 1 d . . . . .
H26 H 1.1136 0.8594 0.4169 0.037 Uiso 1 1 calc R U . . .
C27 C 1.0616(3) 0.88649(13) 0.52561(11) 0.0451(5) Uani 1 1 d . . . . .
H27A H 1.0294 0.8521 0.5604 0.054 Uiso 1 1 calc R U . . .
H27B H 0.9781 0.9153 0.5146 0.054 Uiso 1 1 calc R U . . .
H27C H 1.1666 0.9330 0.5498 0.054 Uiso 1 1 calc R U . . .
C28 C 1.2078(2) 0.77614(15) 0.46453(12) 0.0468(5) Uani 1 1 d . . . . .
H28A H 1.1774 0.7407 0.4988 0.056 Uiso 1 1 calc R U . . .
H28B H 1.3138 0.8219 0.4881 0.056 Uiso 1 1 calc R U . . .
H28C H 1.2153 0.7359 0.4155 0.056 Uiso 1 1 calc R U . . .
C29 C 0.70311(19) 0.46619(10) 0.08549(9) 0.0277(3) Uani 1 1 d . . . . .
H29 H 0.6960 0.4435 0.0289 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5479(2) 0.49147(14) 0.09934(11) 0.0393(4) Uani 1 1 d . . . . .
H30A H 0.5449 0.5431 0.0815 0.047 Uiso 1 1 calc R U . . .
H30B H 0.5471 0.5077 0.1543 0.047 Uiso 1 1 calc R U . . .
H30C H 0.4521 0.4399 0.0711 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7183(3) 0.39084(13) 0.11828(16) 0.0583(6) Uani 1 1 d . . . . .
H31A H 0.8113 0.3706 0.1034 0.070 Uiso 1 1 calc R U . . .
H31B H 0.6178 0.3400 0.0982 0.070 Uiso 1 1 calc R U . . .
H31C H 0.7357 0.4135 0.1743 0.070 Uiso 1 1 calc R U . . .
C32 C 1.10874(18) 0.55572(10) 0.12076(8) 0.0218(3) Uani 1 1 d . . . . .
H32 H 1.0982 0.5114 0.0693 0.026 Uiso 1 1 calc R U . . .
C33 C 1.1633(2) 0.51610(13) 0.18210(11) 0.0365(4) Uani 1 1 d . . . . .
H33A H 1.1736 0.5584 0.2331 0.044 Uiso 1 1 calc R U . . .
H33B H 1.2693 0.5060 0.1766 0.044 Uiso 1 1 calc R U . . .
H33C H 1.0821 0.4585 0.1759 0.044 Uiso 1 1 calc R U . . .
C34 C 1.2346(2) 0.64427(12) 0.12689(11) 0.0348(4) Uani 1 1 d . . . . .
H34A H 1.2455 0.6890 0.1768 0.042 Uiso 1 1 calc R U . . .
H34B H 1.1985 0.6670 0.0859 0.042 Uiso 1 1 calc R U . . .
H34C H 1.3404 0.6337 0.1220 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6425(2) 0.85202(11) 0.03775(10) 0.0304(3) Uani 1 1 d . . . . .
H35 H 0.5632 0.8114 -0.0104 0.037 Uiso 1 1 calc R U . . .
C36 C 0.5774(3) 0.83051(15) 0.10545(15) 0.0527(6) Uani 1 1 d . . . . .
H36A H 0.6528 0.8703 0.1533 0.063 Uiso 1 1 calc R U . . .
H36B H 0.5678 0.7673 0.1011 0.063 Uiso 1 1 calc R U . . .
H36C H 0.4696 0.8401 0.1055 0.063 Uiso 1 1 calc R U . . .
C37 C 0.6565(3) 0.94993(13) 0.04228(11) 0.0414(4) Uani 1 1 d . . . . .
H37A H 0.7313 0.9909 0.0899 0.050 Uiso 1 1 calc R U . . .
H37B H 0.5484 0.9592 0.0414 0.050 Uiso 1 1 calc R U . . .
H37C H 0.6988 0.9625 -0.0017 0.050 Uiso 1 1 calc R U . . .
C38 C 0.9159(2) 0.81655(11) -0.06744(9) 0.0328(4) Uani 1 1 d . . . . .
H38 H 0.9124 0.8710 -0.0828 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7939(3) 0.73307(13) -0.12732(10) 0.0463(5) Uani 1 1 d . . . . .
H39A H 0.7948 0.6793 -0.1125 0.056 Uiso 1 1 calc R U . . .
H39B H 0.8247 0.7263 -0.1774 0.056 Uiso 1 1 calc R U . . .
H39C H 0.6840 0.7401 -0.1305 0.056 Uiso 1 1 calc R U . . .
C40 C 1.0894(3) 0.80958(16) -0.06169(15) 0.0603(6) Uani 1 1 d . . . . .
H40A H 1.1642 0.8632 -0.0220 0.072 Uiso 1 1 calc R U . . .
H40B H 1.1221 0.8058 -0.1111 0.072 Uiso 1 1 calc R U . . .
H40C H 1.0937 0.7553 -0.0483 0.072 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 C2 1.9091(15) . ?
Ge1 C1 1.9152(16) . ?
Ge1 C11 1.9583(16) . ?
Ge1 C14 1.9607(16) . ?
Ge2 C4 1.9137(14) . ?
Ge2 C3 1.9176(14) . ?
Ge2 C17 1.9499(14) . ?
Ge2 C20 1.9539(14) . ?
Ge3 C5 1.9058(14) . ?
Ge3 C6 1.9124(14) . ?
Ge3 C26 1.9516(16) . ?
Ge3 C23 1.9575(16) . ?
Ge4 C8 1.9141(14) . ?
Ge4 C7 1.9190(14) . ?
Ge4 C29 1.9566(15) . ?
Ge4 C32 1.9621(14) . ?
Ge5 C10 1.9117(15) . ?
Ge5 C9 1.9178(15) . ?
Ge5 C35 1.9498(16) . ?
Ge5 C38 1.9529(16) . ?
C1 C10 1.204(2) 2_776 ?
C2 C3 1.203(2) . ?
C4 C5 1.210(2) . ?
C6 C7 1.206(2) . ?
C8 C9 1.203(2) . ?
C10 C1 1.204(2) 2_776 ?
C11 C13 1.522(3) . ?
C11 C12 1.526(2) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.527(2) . ?
C14 C15 1.530(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.526(2) . ?
C17 C18 1.531(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.528(2) . ?
C20 C22 1.528(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.524(3) . ?
C23 C25 1.524(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.524(3) . ?
C26 C27 1.530(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.524(2) . ?
C29 C31 1.525(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.526(2) . ?
C32 C33 1.530(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.523(3) . ?
C35 C37 1.529(2) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.522(3) . ?
C38 C39 1.528(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C2 Ge1 C1 109.07(6) . . ?
C2 Ge1 C11 108.34(7) . . ?
C1 Ge1 C11 107.62(7) . . ?
C2 Ge1 C14 109.99(7) . . ?
C1 Ge1 C14 104.90(7) . . ?
C11 Ge1 C14 116.66(7) . . ?
C4 Ge2 C3 102.38(6) . . ?
C4 Ge2 C17 110.99(6) . . ?
C3 Ge2 C17 106.74(6) . . ?
C4 Ge2 C20 109.73(6) . . ?
C3 Ge2 C20 110.28(6) . . ?
C17 Ge2 C20 115.84(6) . . ?
C5 Ge3 C6 112.50(6) . . ?
C5 Ge3 C26 105.62(7) . . ?
C6 Ge3 C26 109.98(7) . . ?
C5 Ge3 C23 108.87(7) . . ?
C6 Ge3 C23 105.70(7) . . ?
C26 Ge3 C23 114.32(7) . . ?
C8 Ge4 C7 104.65(6) . . ?
C8 Ge4 C29 108.94(7) . . ?
C7 Ge4 C29 108.19(6) . . ?
C8 Ge4 C32 109.03(6) . . ?
C7 Ge4 C32 108.44(6) . . ?
C29 Ge4 C32 116.90(6) . . ?
C10 Ge5 C9 103.95(6) . . ?
C10 Ge5 C35 108.57(7) . . ?
C9 Ge5 C35 109.89(7) . . ?
C10 Ge5 C38 110.43(7) . . ?
C9 Ge5 C38 108.24(6) . . ?
C35 Ge5 C38 115.16(8) . . ?
C10 C1 Ge1 167.37(14) 2_776 . ?
C3 C2 Ge1 174.93(14) . . ?
C2 C3 Ge2 175.11(14) . . ?
C5 C4 Ge2 170.73(12) . . ?
C4 C5 Ge3 161.75(12) . . ?
C7 C6 Ge3 167.47(13) . . ?
C6 C7 Ge4 177.07(13) . . ?
C9 C8 Ge4 174.83(14) . . ?
C8 C9 Ge5 174.87(13) . . ?
C1 C10 Ge5 174.95(14) 2_776 . ?
C13 C11 C12 111.08(15) . . ?
C13 C11 Ge1 113.61(13) . . ?
C12 C11 Ge1 109.72(11) . . ?
C13 C11 H11 107.4 . . ?
C12 C11 H11 107.4 . . ?
Ge1 C11 H11 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 113.20(16) . . ?
C16 C14 Ge1 112.82(12) . . ?
C15 C14 Ge1 109.03(11) . . ?
C16 C14 H14 107.1 . . ?
C15 C14 H14 107.1 . . ?
Ge1 C14 H14 107.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 111.22(13) . . ?
C19 C17 Ge2 110.54(10) . . ?
C18 C17 Ge2 110.68(10) . . ?
C19 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
Ge2 C17 H17 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 111.91(13) . . ?
C21 C20 Ge2 110.94(10) . . ?
C22 C20 Ge2 110.58(10) . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
Ge2 C20 H20 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 111.98(16) . . ?
C24 C23 Ge3 110.42(12) . . ?
C25 C23 Ge3 109.83(12) . . ?
C24 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
Ge3 C23 H23 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 111.76(15) . . ?
C28 C26 Ge3 110.85(12) . . ?
C27 C26 Ge3 110.49(12) . . ?
C28 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
Ge3 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 110.78(16) . . ?
C30 C29 Ge4 109.88(11) . . ?
C31 C29 Ge4 111.51(13) . . ?
C30 C29 H29 108.2 . . ?
C31 C29 H29 108.2 . . ?
Ge4 C29 H29 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 111.19(14) . . ?
C34 C32 Ge4 110.90(10) . . ?
C33 C32 Ge4 109.97(10) . . ?
C34 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
Ge4 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 110.72(15) . . ?
C36 C35 Ge5 111.71(12) . . ?
C37 C35 Ge5 109.65(12) . . ?
C36 C35 H35 108.2 . . ?
C37 C35 H35 108.2 . . ?
Ge5 C35 H35 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C39 111.39(16) . . ?
C40 C38 Ge5 109.70(14) . . ?
C39 C38 Ge5 109.67(12) . . ?
C40 C38 H38 108.7 . . ?
C39 C38 H38 108.7 . . ?
Ge5 C38 H38 108.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?


_refine_diff_density_max         0.652
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.064

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1057092'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        PhGe5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H50 Ge5'
_chemical_formula_sum            'C70 H50 Ge5'
_chemical_formula_weight         1254.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.5446(3)
_cell_length_b                   25.9092(5)
_cell_length_c                   27.6526(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.9890(10)
_cell_angle_gamma                90
_cell_volume                     12197.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    69917
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      25.39

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             5312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.564
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            172747
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_full        25.242
_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             22297
_reflns_number_gt                14811
_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0696P)²+42.9906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22297
_refine_ls_number_parameters     1436
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.1948
_refine_ls_wR_factor_gt          0.1746
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.083
_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
Ge1 Ge 1.17439(5) 0.29999(3) 0.30594(3) 0.0416(2) Uani 1 1 d . . . . .
Ge2 Ge 1.09572(5) 0.44302(3) 0.40503(3) 0.0420(2) Uani 1 1 d . . . . .
Ge3 Ge 0.95633(5) 0.57215(3) 0.27927(3) 0.0460(2) Uani 1 1 d . . . . .
Ge4 Ge 0.79401(5) 0.45605(3) 0.14977(3) 0.0438(2) Uani 1 1 d . . . . .
Ge5 Ge 0.97745(5) 0.30980(3) 0.14120(3) 0.0433(2) Uani 1 1 d . . . . .
Ge6 Ge 0.32983(5) 0.44791(4) 0.18261(3) 0.0536(2) Uani 1 1 d . . . . .
Ge7 Ge 0.42833(5) 0.30492(3) 0.09254(3) 0.0481(2) Uani 1 1 d . . . . .
Ge8 Ge 0.56521(5) 0.17870(3) 0.22255(3) 0.0456(2) Uani 1 1 d . . . . .
Ge9 Ge 0.71618(5) 0.30141(3) 0.34991(3) 0.0501(2) Uani 1 1 d . . . . .
Ge10 Ge 0.52429(5) 0.44403(4) 0.34839(3) 0.0536(2) Uani 1 1 d . . . . .
C1 C 1.1534(4) 0.3544(3) 0.3465(3) 0.0423(18) Uani 1 1 d . . . . .
C2 C 1.1383(5) 0.3896(3) 0.3718(3) 0.0452(19) Uani 1 1 d . . . . .
C3 C 1.0477(5) 0.4911(3) 0.3541(3) 0.0481(19) Uani 1 1 d . . . . .
C4 C 1.0147(5) 0.5225(3) 0.3244(3) 0.049(2) Uani 1 1 d . . . . .
C5 C 0.8842(4) 0.5321(3) 0.2321(3) 0.0454(19) Uani 1 1 d . . . . .
C6 C 0.8476(5) 0.5033(3) 0.1999(3) 0.0466(19) Uani 1 1 d . . . . .
C7 C 0.8681(4) 0.4040(3) 0.1420(3) 0.0461(19) Uani 1 1 d . . . . .
C8 C 0.9131(4) 0.3689(3) 0.1404(3) 0.0429(18) Uani 1 1 d . . . . .
C9 C 1.0515(4) 0.3091(3) 0.2047(3) 0.0402(17) Uani 1 1 d . . . . .
C10 C 1.0990(4) 0.3068(3) 0.2440(3) 0.0401(17) Uani 1 1 d . . . . .
C11 C 1.1576(5) 0.2348(3) 0.3362(3) 0.0463(19) Uani 1 1 d . . . . .
C12 C 1.0937(5) 0.2265(3) 0.3561(3) 0.056(2) Uani 1 1 d . . . . .
H12 H 1.0555 0.2529 0.3545 0.067 Uiso 1 1 calc R U . . .
C13 C 1.0852(6) 0.1799(4) 0.3784(3) 0.073(3) Uani 1 1 d . . . . .
H13 H 1.0435 0.1755 0.3945 0.088 Uiso 1 1 calc R U . . .
C14 C 1.1364(7) 0.1395(4) 0.3776(4) 0.075(3) Uani 1 1 d . . . . .
H14 H 1.1280 0.1067 0.3909 0.089 Uiso 1 1 calc R U . . .
C15 C 1.1978(8) 0.1473(4) 0.3580(4) 0.086(3) Uani 1 1 d . . . . .
H15 H 1.2340 0.1200 0.3583 0.104 Uiso 1 1 calc R U . . .
C16 C 1.2101(6) 0.1949(3) 0.3369(3) 0.062(2) Uani 1 1 d . . . . .
H16 H 1.2542 0.1997 0.3232 0.075 Uiso 1 1 calc R U . . .
C17 C 1.2788(4) 0.3045(3) 0.2970(3) 0.0460(19) Uani 1 1 d . . . . .
C18 C 1.3435(5) 0.3040(4) 0.3398(3) 0.066(3) Uani 1 1 d . . . . .
H18 H 1.3342 0.3026 0.3722 0.079 Uiso 1 1 calc R U . . .
C19 C 1.4194(6) 0.3055(4) 0.3341(4) 0.078(3) Uani 1 1 d . . . . .
H19 H 1.4619 0.3067 0.3628 0.094 Uiso 1 1 calc R U . . .
C20 C 1.4346(5) 0.3052(3) 0.2883(4) 0.062(2) Uani 1 1 d . . . . .
H20 H 1.4872 0.3049 0.2850 0.074 Uiso 1 1 calc R U . . .
C21 C 1.3732(6) 0.3055(3) 0.2467(3) 0.057(2) Uani 1 1 d . . . . .
H21 H 1.3841 0.3056 0.2147 0.068 Uiso 1 1 calc R U . . .
C22 C 1.2954(5) 0.3055(3) 0.2502(3) 0.0474(19) Uani 1 1 d . . . . .
H22 H 1.2539 0.3063 0.2209 0.057 Uiso 1 1 calc R U . . .
C23 C 1.0217(5) 0.4104(3) 0.4366(3) 0.0462(19) Uani 1 1 d . . . . .
C24 C 0.9807(6) 0.4381(4) 0.4624(5) 0.093(4) Uani 1 1 d . . . . .
H24 H 0.9878 0.4744 0.4646 0.111 Uiso 1 1 calc R U . . .
C25 C 0.9269(6) 0.4146(5) 0.4865(5) 0.104(4) Uani 1 1 d . . . . .
H25 H 0.8981 0.4352 0.5043 0.124 Uiso 1 1 calc R U . . .
C26 C 0.9171(6) 0.3648(4) 0.4842(4) 0.069(3) Uani 1 1 d . . . . .
H26 H 0.8823 0.3493 0.5015 0.083 Uiso 1 1 calc R U . . .
C27 C 0.9553(7) 0.3346(4) 0.4578(4) 0.090(3) Uani 1 1 d . . . . .
H27 H 0.9459 0.2985 0.4552 0.108 Uiso 1 1 calc R U . . .
C28 C 1.0092(7) 0.3580(4) 0.4341(4) 0.091(4) Uani 1 1 d . . . . .
H28 H 1.0374 0.3371 0.4161 0.109 Uiso 1 1 calc R U . . .
C29 C 1.1723(4) 0.4824(3) 0.4536(3) 0.0379(17) Uani 1 1 d . . . . .
C30 C 1.1935(4) 0.4671(3) 0.5025(3) 0.0448(18) Uani 1 1 d . . . . .
H30 H 1.1730 0.4359 0.5123 0.054 Uiso 1 1 calc R U . . .
C31 C 1.2451(5) 0.4971(3) 0.5382(3) 0.061(2) Uani 1 1 d . . . . .
H31 H 1.2603 0.4859 0.5719 0.073 Uiso 1 1 calc R U . . .
C32 C 1.2734(5) 0.5427(3) 0.5243(3) 0.054(2) Uani 1 1 d . . . . .
H32 H 1.3072 0.5635 0.5486 0.065 Uiso 1 1 calc R U . . .
C33 C 1.2531(5) 0.5582(3) 0.4756(3) 0.050(2) Uani 1 1 d . . . . .
H33 H 1.2734 0.5896 0.4661 0.060 Uiso 1 1 calc R U . . .
C34 C 1.2027(5) 0.5279(3) 0.4399(3) 0.053(2) Uani 1 1 d . . . . .
H34 H 1.1892 0.5387 0.4061 0.064 Uiso 1 1 calc R U . . .
C35 C 0.9092(5) 0.6165(3) 0.3196(3) 0.050(2) Uani 1 1 d . . . . .
C36 C 0.9184(5) 0.6063(3) 0.3710(3) 0.058(2) Uani 1 1 d . . . . .
H36 H 0.9444 0.5756 0.3849 0.070 Uiso 1 1 calc R U . . .
C37 C 0.8904(6) 0.6399(4) 0.4013(4) 0.075(3) Uani 1 1 d . . . . .
H37 H 0.8964 0.6325 0.4357 0.089 Uiso 1 1 calc R U . . .
C38 C 0.8536(6) 0.6844(4) 0.3809(4) 0.072(3) Uani 1 1 d . . . . .
H38 H 0.8340 0.7078 0.4015 0.086 Uiso 1 1 calc R U . . .
C39 C 0.8447(6) 0.6956(4) 0.3322(4) 0.073(3) Uani 1 1 d . . . . .
H39 H 0.8191 0.7266 0.3188 0.087 Uiso 1 1 calc R U . . .
C40 C 0.8731(5) 0.6616(3) 0.3014(3) 0.061(2) Uani 1 1 d . . . . .
H40 H 0.8672 0.6700 0.2673 0.073 Uiso 1 1 calc R U . . .
C41 C 1.0217(5) 0.6087(3) 0.2438(3) 0.054(2) Uani 1 1 d . . . . .
C42 C 1.0468(7) 0.6563(4) 0.2550(4) 0.086(4) Uani 1 1 d . . . . .
H42 H 1.0304 0.6739 0.2808 0.103 Uiso 1 1 calc R U . . .
C43 C 1.0965(8) 0.6814(5) 0.2304(4) 0.105(5) Uani 1 1 d . . . . .
H43 H 1.1143 0.7153 0.2403 0.126 Uiso 1 1 calc R U . . .
C44 C 1.1186(7) 0.6594(6) 0.1942(6) 0.106(4) Uani 1 1 d . . . . .
H44 H 1.1531 0.6767 0.1780 0.128 Uiso 1 1 calc R U . . .
C45 C 1.0915(8) 0.6095(6) 0.1790(5) 0.110(5) Uani 1 1 d . . . . .
H45 H 1.1061 0.5934 0.1517 0.132 Uiso 1 1 calc R U . . .
C46 C 1.0432(6) 0.5840(4) 0.2041(5) 0.087(4) Uani 1 1 d . . . . .
H46 H 1.0249 0.5502 0.1945 0.104 Uiso 1 1 calc R U . . .
C47 C 0.7107(4) 0.4230(3) 0.1729(3) 0.0428(18) Uani 1 1 d . . . . .
C48 C 0.6675(7) 0.4499(5) 0.1978(4) 0.094(4) Uani 1 1 d . . . . .
H48 H 0.6794 0.4853 0.2053 0.112 Uiso 1 1 calc R U . . .
C49 C 0.6041(7) 0.4265(6) 0.2133(4) 0.108(5) Uani 1 1 d . . . . .
H49 H 0.5713 0.4465 0.2287 0.130 Uiso 1 1 calc R U . . .
C50 C 0.5909(6) 0.3759(5) 0.2058(4) 0.083(4) Uani 1 1 d . . . . .
H50 H 0.5488 0.3597 0.2161 0.100 Uiso 1 1 calc R U . . .
C51 C 0.6379(7) 0.3481(5) 0.1836(6) 0.127(6) Uani 1 1 d . . . . .
H51 H 0.6308 0.3118 0.1803 0.153 Uiso 1 1 calc R U . . .
C52 C 0.6968(5) 0.3717(4) 0.1652(5) 0.093(4) Uani 1 1 d . . . . .
H52 H 0.7268 0.3520 0.1474 0.112 Uiso 1 1 calc R U . . .
C53 C 0.7607(5) 0.4926(3) 0.0877(3) 0.049(2) Uani 1 1 d . . . . .
C54 C 0.7934(7) 0.4851(5) 0.0487(4) 0.094(4) Uani 1 1 d . . . . .
H54 H 0.8353 0.4611 0.0524 0.113 Uiso 1 1 calc R U . . .
C55 C 0.7687(9) 0.5105(6) 0.0039(5) 0.126(5) Uani 1 1 d . . . . .
H55 H 0.7927 0.5036 -0.0227 0.151 Uiso 1 1 calc R U . . .
C56 C 0.7093(8) 0.5457(4) -0.0019(4) 0.091(4) Uani 1 1 d . . . . .
H56 H 0.6924 0.5638 -0.0325 0.109 Uiso 1 1 calc R U . . .
C57 C 0.6750(7) 0.5549(4) 0.0354(4) 0.077(3) Uani 1 1 d . . . . .
H57 H 0.6343 0.5799 0.0315 0.092 Uiso 1 1 calc R U . . .
C58 C 0.6989(6) 0.5276(3) 0.0806(3) 0.063(2) Uani 1 1 d . . . . .
H58 H 0.6727 0.5332 0.1064 0.075 Uiso 1 1 calc R U . . .
C59 C 0.9082(4) 0.2516(3) 0.1339(3) 0.048(2) Uani 1 1 d . . . . .
C60 C 0.8376(5) 0.2547(3) 0.1492(3) 0.053(2) Uani 1 1 d . . . . .
H60 H 0.8228 0.2864 0.1616 0.063 Uiso 1 1 calc R U . . .
C61 C 0.7894(5) 0.2120(4) 0.1463(4) 0.065(2) Uani 1 1 d . . . . .
H61 H 0.7424 0.2147 0.1574 0.078 Uiso 1 1 calc R U . . .
C62 C 0.8077(6) 0.1663(4) 0.1280(4) 0.073(3) Uani 1 1 d . . . . .
H62 H 0.7732 0.1376 0.1253 0.087 Uiso 1 1 calc R U . . .
C63 C 0.8773(7) 0.1622(3) 0.1135(3) 0.074(3) Uani 1 1 d . . . . .
H63 H 0.8912 0.1299 0.1019 0.089 Uiso 1 1 calc R U . . .
C64 C 0.9276(5) 0.2038(3) 0.1153(3) 0.050(2) Uani 1 1 d . . . . .
H64 H 0.9746 0.2003 0.1042 0.060 Uiso 1 1 calc R U . . .
C65 C 1.0376(5) 0.3116(4) 0.0922(3) 0.055(2) Uani 1 1 d . . . . .
C66 C 1.1142(5) 0.3273(3) 0.1025(3) 0.059(2) Uani 1 1 d . . . . .
H66 H 1.1379 0.3381 0.1356 0.070 Uiso 1 1 calc R U . . .
C67 C 1.1597(5) 0.3284(4) 0.0680(4) 0.067(3) Uani 1 1 d . . . . .
H67 H 1.2127 0.3397 0.0775 0.080 Uiso 1 1 calc R U . . .
C68 C 1.1291(6) 0.3140(5) 0.0228(4) 0.094(4) Uani 1 1 d . . . . .
H68 H 1.1571 0.3193 -0.0022 0.113 Uiso 1 1 calc R U . . .
C69 C 1.0555(7) 0.2907(5) 0.0104(4) 0.098(4) Uani 1 1 d . . . . .
H69 H 1.0364 0.2752 -0.0214 0.118 Uiso 1 1 calc R U . . .
C70 C 1.0112(6) 0.2904(5) 0.0449(4) 0.086(3) Uani 1 1 d . . . . .
H70 H 0.9605 0.2752 0.0362 0.103 Uiso 1 1 calc R U . . .
C71 C 0.3560(5) 0.3912(4) 0.1460(3) 0.056(2) Uani 1 1 d . . . . .
C72 C 0.3807(5) 0.3558(3) 0.1243(3) 0.051(2) Uani 1 1 d . . . . .
C73 C 0.4804(5) 0.2574(3) 0.1420(3) 0.051(2) Uani 1 1 d . . . . .
C74 C 0.5134(5) 0.2260(3) 0.1714(3) 0.057(2) Uani 1 1 d . . . . .
C75 C 0.6311(5) 0.2203(3) 0.2720(3) 0.052(2) Uani 1 1 d . . . . .
C76 C 0.6669(5) 0.2501(3) 0.3029(3) 0.051(2) Uani 1 1 d . . . . .
C77 C 0.6389(4) 0.3511(3) 0.3521(3) 0.049(2) Uani 1 1 d . . . . .
C78 C 0.5915(4) 0.3858(3) 0.3499(3) 0.049(2) Uani 1 1 d . . . . .
C79 C 0.4491(5) 0.4436(3) 0.2863(3) 0.059(2) Uani 1 1 d . . . . .
C80 C 0.4010(5) 0.4457(3) 0.2460(3) 0.057(2) Uani 1 1 d . . . . .
C81 C 0.2233(5) 0.4460(3) 0.1907(3) 0.052(2) Uani 1 1 d . . . . .
C82 C 0.2089(5) 0.4397(3) 0.2376(3) 0.051(2) Uani 1 1 d . . . . .
H82 H 0.2513 0.4338 0.2657 0.061 Uiso 1 1 calc R U . . .
C83 C 0.1332(5) 0.4421(3) 0.2433(3) 0.061(2) Uani 1 1 d . . . . .
H83 H 0.1242 0.4391 0.2757 0.073 Uiso 1 1 calc R U . . .
C84 C 0.0704(5) 0.4487(3) 0.2030(3) 0.059(2) Uani 1 1 d . . . . .
H84 H 0.0185 0.4503 0.2075 0.071 Uiso 1 1 calc R U . . .
C85 C 0.0838(5) 0.4530(3) 0.1567(3) 0.062(2) Uani 1 1 d . . . . .
H85 H 0.0407 0.4568 0.1286 0.074 Uiso 1 1 calc R U . . .
C86 C 0.1592(5) 0.4520(3) 0.1501(3) 0.062(2) Uani 1 1 d . . . . .
H86 H 0.1674 0.4555 0.1175 0.075 Uiso 1 1 calc R U . . .
C87 C 0.3438(6) 0.5108(4) 0.1482(3) 0.064(2) Uani 1 1 d . . . . .
C88 C 0.2941(7) 0.5517(4) 0.1475(4) 0.085(3) Uani 1 1 d . . . . .
H88 H 0.2519 0.5483 0.1633 0.102 Uiso 1 1 calc R U . . .
C89 C 0.3037(10) 0.5982(5) 0.1242(5) 0.115(5) Uani 1 1 d . . . . .
H89 H 0.2696 0.6267 0.1242 0.139 Uiso 1 1 calc R U . . .
C90 C 0.3654(11) 0.6008(6) 0.1012(5) 0.124(5) Uani 1 1 d . . . . .
H90 H 0.3742 0.6326 0.0863 0.149 Uiso 1 1 calc R U . . .
C91 C 0.4154(9) 0.5598(6) 0.0984(5) 0.110(4) Uani 1 1 d . . . . .
H91 H 0.4550 0.5626 0.0804 0.132 Uiso 1 1 calc R U . . .
C92 C 0.4047(7) 0.5130(5) 0.1237(4) 0.086(3) Uani 1 1 d . . . . .
H92 H 0.4382 0.4842 0.1238 0.104 Uiso 1 1 calc R U . . .
C93 C 0.3511(5) 0.2653(3) 0.0452(3) 0.051(2) Uani 1 1 d . . . . .
C94 C 0.3241(6) 0.2808(5) -0.0037(3) 0.078(3) Uani 1 1 d . . . . .
H94 H 0.3423 0.3127 -0.0137 0.093 Uiso 1 1 calc R U . . .
C95 C 0.2741(7) 0.2534(7) -0.0375(4) 0.109(5) Uani 1 1 d . . . . .
H95 H 0.2586 0.2652 -0.0709 0.131 Uiso 1 1 calc R U . . .
C96 C 0.2442(7) 0.2075(5) -0.0242(4) 0.088(4) Uani 1 1 d . . . . .
H96 H 0.2087 0.1877 -0.0485 0.106 Uiso 1 1 calc R U . . .
C97 C 0.2661(6) 0.1904(4) 0.0247(4) 0.087(3) Uani 1 1 d . . . . .
H97 H 0.2447 0.1596 0.0346 0.104 Uiso 1 1 calc R U . . .
C98 C 0.3217(6) 0.2204(3) 0.0598(3) 0.070(3) Uani 1 1 d . . . . .
H98 H 0.3384 0.2092 0.0934 0.084 Uiso 1 1 calc R U . . .
C99 C 0.5031(5) 0.3411(4) 0.0639(3) 0.062(2) Uani 1 1 d . . . . .
C100 C 0.5036(6) 0.3926(4) 0.0607(4) 0.075(3) Uani 1 1 d . . . . .
H100 H 0.4653 0.4119 0.0721 0.090 Uiso 1 1 calc R U . . .
C101 C 0.5582(8) 0.4184(5) 0.0414(5) 0.097(4) Uani 1 1 d . . . . .
H101 H 0.5560 0.4550 0.0388 0.116 Uiso 1 1 calc R U . . .
C102 C 0.6126(9) 0.3933(8) 0.0266(5) 0.117(5) Uani 1 1 d . . . . .
H102 H 0.6521 0.4119 0.0159 0.140 Uiso 1 1 calc R U . . .
C103 C 0.6141(11) 0.3422(8) 0.0263(9) 0.196(11) Uani 1 1 d . . . . .
H103 H 0.6513 0.3243 0.0126 0.236 Uiso 1 1 calc R U . . .
C104 C 0.5589(9) 0.3145(5) 0.0468(7) 0.152(7) Uani 1 1 d . . . . .
H104 H 0.5607 0.2779 0.0485 0.182 Uiso 1 1 calc R U . . .
C105 C 0.4875(5) 0.1460(3) 0.2487(4) 0.061(2) Uani 1 1 d . . . . .
C106 C 0.4143(7) 0.1701(4) 0.2434(4) 0.084(3) Uani 1 1 d . . . . .
H106 H 0.4054 0.2026 0.2270 0.100 Uiso 1 1 calc R U . . .
C107 C 0.3543(7) 0.1477(6) 0.2613(5) 0.112(5) Uani 1 1 d . . . . .
H107 H 0.3054 0.1650 0.2573 0.134 Uiso 1 1 calc R U . . .
C108 C 0.3661(8) 0.0999(6) 0.2852(5) 0.103(4) Uani 1 1 d . . . . .
H108 H 0.3271 0.0854 0.2997 0.124 Uiso 1 1 calc R U . . .
C109 C 0.4342(8) 0.0745(6) 0.2873(5) 0.114(5) Uani 1 1 d . . . . .
H109 H 0.4422 0.0411 0.3018 0.137 Uiso 1 1 calc R U . . .
C110 C 0.4940(6) 0.0979(4) 0.2678(4) 0.084(3) Uani 1 1 d . . . . .
H110 H 0.5404 0.0788 0.2683 0.101 Uiso 1 1 calc R U . . .
C111 C 0.6280(5) 0.1289(3) 0.1976(3) 0.051(2) Uani 1 1 d . . . . .
C112 C 0.6068(5) 0.1098(4) 0.1503(4) 0.064(2) Uani 1 1 d . . . . .
H112 H 0.5637 0.1245 0.1268 0.077 Uiso 1 1 calc R U . . .
C113 C 0.6498(6) 0.0671(4) 0.1358(4) 0.072(3) Uani 1 1 d . . . . .
H113 H 0.6335 0.0528 0.1033 0.087 Uiso 1 1 calc R U . . .
C114 C 0.7143(7) 0.0472(4) 0.1691(4) 0.079(3) Uani 1 1 d . . . . .
H114 H 0.7413 0.0186 0.1596 0.095 Uiso 1 1 calc R U . . .
C115 C 0.7406(6) 0.0681(4) 0.2162(4) 0.075(3) Uani 1 1 d . . . . .
H115 H 0.7871 0.0555 0.2383 0.090 Uiso 1 1 calc R U . . .
C116 C 0.6974(6) 0.1083(3) 0.2309(3) 0.064(2) Uani 1 1 d . . . . .
H116 H 0.7144 0.1222 0.2635 0.077 Uiso 1 1 calc R U . . .
C117 C 0.7475(5) 0.2694(4) 0.4143(3) 0.063(2) Uani 1 1 d . . . . .
C118 C 0.7899(8) 0.2241(5) 0.4207(4) 0.112(5) Uani 1 1 d . . . . .
H118 H 0.8048 0.2092 0.3930 0.135 Uiso 1 1 calc R U . . .
C119 C 0.8120(10) 0.1991(7) 0.4678(6) 0.158(7) Uani 1 1 d . . . . .
H119 H 0.8413 0.1679 0.4711 0.189 Uiso 1 1 calc R U . . .
C120 C 0.7921(9) 0.2191(6) 0.5071(6) 0.110(5) Uani 1 1 d . . . . .
H120 H 0.8067 0.2020 0.5383 0.132 Uiso 1 1 calc R U . . .
C121 C 0.7505(8) 0.2644(7) 0.5030(5) 0.110(5) Uani 1 1 d . . . . .
H121 H 0.7361 0.2786 0.5312 0.131 Uiso 1 1 calc R U . . .
C122 C 0.7290(6) 0.2899(5) 0.4556(4) 0.087(3) Uani 1 1 d . . . . .
H122 H 0.7014 0.3217 0.4529 0.104 Uiso 1 1 calc R U . . .
C123 C 0.7988(5) 0.3344(3) 0.3258(3) 0.059(2) Uani 1 1 d . . . . .
C124 C 0.8136(6) 0.3876(4) 0.3354(5) 0.084(3) Uani 1 1 d . . . . .
H124 H 0.7846 0.4070 0.3540 0.101 Uiso 1 1 calc R U . . .
C125 C 0.8740(6) 0.4112(5) 0.3159(6) 0.107(5) Uani 1 1 d . . . . .
H125 H 0.8848 0.4470 0.3209 0.129 Uiso 1 1 calc R U . . .
C126 C 0.9155(7) 0.3826(6) 0.2906(4) 0.096(4) Uani 1 1 d . . . . .
H126 H 0.9571 0.3980 0.2791 0.115 Uiso 1 1 calc R U . . .
C127 C 0.8992(9) 0.3348(6) 0.2820(6) 0.142(7) Uani 1 1 d . . . . .
H127 H 0.9278 0.3150 0.2635 0.170 Uiso 1 1 calc R U . . .
C128 C 0.8399(9) 0.3120(5) 0.2996(6) 0.146(7) Uani 1 1 d . . . . .
H128 H 0.8287 0.2767 0.2916 0.175 Uiso 1 1 calc R U . . .
C29A C 0.4696(9) 0.4266(7) 0.4060(6) 0.053(4) Uani 0.567(12) 1 d D . P A 1
C30A C 0.5124(10) 0.4010(7) 0.4483(5) 0.095(8) Uani 0.567(12) 1 d D . P A 1
H30A H 0.5658 0.3924 0.4504 0.114 Uiso 0.567(12) 1 calc R U P A 1
C31A C 0.4793(11) 0.3876(8) 0.4875(7) 0.122(10) Uani 0.567(12) 1 d D . P A 1
H31A H 0.5078 0.3687 0.5155 0.146 Uiso 0.567(12) 1 calc R U P A 1
C32A C 0.4017(10) 0.4035(9) 0.4834(7) 0.092(8) Uani 0.567(12) 1 d D . P A 1
H32A H 0.3781 0.3982 0.5105 0.110 Uiso 0.567(12) 1 calc R U P A 1
C33A C 0.3593(12) 0.4268(10) 0.4405(9) 0.076(8) Uani 0.567(12) 1 d D . P A 1
H33A H 0.3061 0.4357 0.4384 0.092 Uiso 0.567(12) 1 calc R U P A 1
C34A C 0.3907(12) 0.4376(10) 0.4009(9) 0.067(8) Uani 0.567(12) 1 d D . P A 1
H34A H 0.3596 0.4522 0.3711 0.080 Uiso 0.567(12) 1 calc R U P A 1
C29B C 0.4726(9) 0.4500(6) 0.3965(6) 0.025(4) Uiso 0.433(12) 1 d D . P A 2
C30B C 0.5077(10) 0.4720(7) 0.4420(6) 0.045(5) Uani 0.433(12) 1 d D . P A 2
H30B H 0.5581 0.4875 0.4475 0.053 Uiso 0.433(12) 1 calc R U P A 2
C31B C 0.4671(18) 0.4707(13) 0.4796(14) 0.59(10) Uiso 0.433(12) 1 d D . P A 2
H31B H 0.4914 0.4844 0.5115 0.704 Uiso 0.433(12) 1 calc R U P A 2
C32B C 0.3920(14) 0.4499(8) 0.4718(8) 0.050(5) Uani 0.433(12) 1 d D . P A 2
H32B H 0.3631 0.4511 0.4967 0.060 Uiso 0.433(12) 1 calc R U P A 2
C33B C 0.361(2) 0.4271(14) 0.4255(10) 0.062(10) Uiso 0.433(12) 1 d D . P A 2
H33B H 0.3104 0.4123 0.4196 0.074 Uiso 0.433(12) 1 calc R U P A 2
C34B C 0.4001(13) 0.4244(9) 0.3873(11) 0.041(6) Uani 0.433(12) 1 d D . P A 2
H34B H 0.3790 0.4065 0.3571 0.049 Uiso 0.433(12) 1 calc R U P A 2
C35A C 0.6023(17) 0.5011(11) 0.3452(9) 0.062(11) Uiso 0.41(2) 1 d D . P A 1
C40A C 0.6710(15) 0.4913(11) 0.3287(10) 0.061(8) Uani 0.41(2) 1 d D . P A 1
H40A H 0.6788 0.4578 0.3170 0.073 Uiso 0.41(2) 1 calc R U P A 1
C36A C 0.5875(14) 0.5507(8) 0.3614(9) 0.058(7) Uani 0.41(2) 1 d D . P A 1
H36A H 0.5417 0.5574 0.3729 0.069 Uiso 0.41(2) 1 calc R U P A 1
C38A C 0.7076(18) 0.5783(12) 0.3427(15) 0.076(11) Uani 0.41(2) 1 d D . P A 1
H38A H 0.7417 0.6059 0.3397 0.092 Uiso 0.41(2) 1 calc R U P A 1
C39A C 0.7283(18) 0.5293(9) 0.3290(10) 0.078(9) Uani 0.41(2) 1 d D . P A 1
H39A H 0.7768 0.5223 0.3206 0.093 Uiso 0.41(2) 1 calc R U P A 1
C37A C 0.6423(15) 0.5905(10) 0.3601(11) 0.051(9) Uiso 0.41(2) 1 d D . P A 1
H37A H 0.6344 0.6244 0.3708 0.061 Uiso 0.41(2) 1 calc R U P A 1
C36B C 0.5644(10) 0.5454(6) 0.3876(7) 0.061(5) Uani 0.59(2) 1 d D . P A 2
H36B H 0.5244 0.5418 0.4052 0.073 Uiso 0.59(2) 1 calc R U P A 2
C37B C 0.6084(11) 0.5907(6) 0.3898(8) 0.080(7) Uani 0.59(2) 1 d D . P A 2
H37B H 0.5965 0.6187 0.4089 0.096 Uiso 0.59(2) 1 calc R U P A 2
C39B C 0.6858(14) 0.5565(9) 0.3374(10) 0.088(11) Uani 0.59(2) 1 d D . P A 2
H39B H 0.7268 0.5598 0.3205 0.105 Uiso 0.59(2) 1 calc R U P A 2
C38B C 0.6691(14) 0.5970(10) 0.3653(8) 0.100(11) Uani 0.59(2) 1 d D . P A 2
H38B H 0.6978 0.6284 0.3680 0.119 Uiso 0.59(2) 1 calc R U P A 2
C35B C 0.5824(9) 0.5059(6) 0.3583(6) 0.051(4) Uani 0.59(2) 1 d D . P A 2
C40B C 0.6430(11) 0.5105(8) 0.3335(6) 0.066(6) Uani 0.59(2) 1 d D . P A 2
H40B H 0.6549 0.4827 0.3143 0.080 Uiso 0.59(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
Ge1 C1 1.892(8) . ?
Ge1 C10 1.902(8) . ?
Ge1 C17 1.909(8) . ?
Ge1 C11 1.940(8) . ?
Ge2 C2 1.910(8) . ?
Ge2 C3 1.916(8) . ?
Ge2 C23 1.925(8) . ?
Ge2 C29 1.943(7) . ?
Ge3 C5 1.892(8) . ?
Ge3 C4 1.910(8) . ?
Ge3 C35 1.922(9) . ?
Ge3 C41 1.929(8) . ?
Ge4 C6 1.916(8) . ?
Ge4 C7 1.920(9) . ?
Ge4 C53 1.923(8) . ?
Ge4 C47 1.933(8) . ?
Ge5 C8 1.900(8) . ?
Ge5 C65 1.908(8) . ?
Ge5 C59 1.915(8) . ?
Ge5 C9 1.915(8) . ?
Ge6 C80 1.891(8) . ?
Ge6 C71 1.902(9) . ?
Ge6 C87 1.933(10) . ?
Ge6 C81 1.935(9) . ?
Ge7 C72 1.889(9) . ?
Ge7 C73 1.902(9) . ?
Ge7 C99 1.930(9) . ?
Ge7 C93 1.935(8) . ?
Ge8 C105 1.891(9) . ?
Ge8 C75 1.898(9) . ?
Ge8 C74 1.926(9) . ?
Ge8 C111 1.929(8) . ?
Ge9 C77 1.881(9) . ?
Ge9 C76 1.913(8) . ?
Ge9 C117 1.920(10) . ?
Ge9 C123 1.935(9) . ?
Ge10 C29B 1.787(16) . ?
Ge10 C35B 1.884(15) . ?
Ge10 C79 1.896(8) . ?
Ge10 C78 1.909(9) . ?
Ge10 C35A 2.03(3) . ?
Ge10 C29A 2.099(17) . ?
C1 C2 1.218(10) . ?
C3 C4 1.200(10) . ?
C5 C6 1.220(10) . ?
C7 C8 1.212(10) . ?
C9 C10 1.201(10) . ?
C11 C12 1.380(11) . ?
C11 C16 1.381(11) . ?
C12 C13 1.380(12) . ?
C13 C14 1.384(14) . ?
C14 C15 1.333(14) . ?
C15 C16 1.403(13) . ?
C17 C22 1.395(10) . ?
C17 C18 1.428(11) . ?
C18 C19 1.379(12) . ?
C19 C20 1.357(13) . ?
C20 C21 1.371(12) . ?
C21 C22 1.391(11) . ?
C23 C24 1.337(12) . ?
C23 C28 1.375(12) . ?
C24 C25 1.418(14) . ?
C25 C26 1.301(14) . ?
C26 C27 1.354(13) . ?
C27 C28 1.410(13) . ?
C29 C30 1.373(10) . ?
C29 C34 1.384(10) . ?
C30 C31 1.403(11) . ?
C31 C32 1.371(12) . ?
C32 C33 1.367(11) . ?
C33 C34 1.397(11) . ?
C35 C40 1.366(11) . ?
C35 C36 1.416(11) . ?
C36 C37 1.381(12) . ?
C37 C38 1.374(13) . ?
C38 C39 1.350(13) . ?
C39 C40 1.397(12) . ?
C41 C42 1.319(12) . ?
C41 C46 1.397(13) . ?
C42 C43 1.390(14) . ?
C43 C44 1.291(16) . ?
C44 C45 1.406(18) . ?
C45 C46 1.386(15) . ?
C47 C48 1.338(12) . ?
C47 C52 1.358(12) . ?
C48 C49 1.422(14) . ?
C49 C50 1.338(16) . ?
C50 C51 1.351(16) . ?
C51 C52 1.398(14) . ?
C53 C54 1.351(12) . ?
C53 C58 1.390(12) . ?
C54 C55 1.378(14) . ?
C55 C56 1.364(16) . ?
C56 C57 1.335(14) . ?
C57 C58 1.408(12) . ?
C59 C60 1.405(11) . ?
C59 C64 1.414(11) . ?
C60 C61 1.383(11) . ?
C61 C62 1.357(13) . ?
C62 C63 1.377(14) . ?
C63 C64 1.388(13) . ?
C65 C66 1.367(11) . ?
C65 C70 1.391(12) . ?
C66 C67 1.384(12) . ?
C67 C68 1.292(13) . ?
C68 C69 1.392(15) . ?
C69 C70 1.369(13) . ?
C71 C72 1.229(11) . ?
C73 C74 1.195(11) . ?
C75 C76 1.209(11) . ?
C77 C78 1.216(11) . ?
C79 C80 1.226(11) . ?
C81 C82 1.390(11) . ?
C81 C86 1.394(11) . ?
C82 C83 1.375(11) . ?
C83 C84 1.374(12) . ?
C84 C85 1.362(12) . ?
C85 C86 1.378(12) . ?
C87 C88 1.369(13) . ?
C87 C92 1.397(14) . ?
C88 C89 1.396(15) . ?
C89 C90 1.384(18) . ?
C90 C91 1.392(18) . ?
C91 C92 1.435(16) . ?
C93 C98 1.375(12) . ?
C93 C94 1.380(11) . ?
C94 C95 1.322(15) . ?
C95 C96 1.385(17) . ?
C96 C97 1.386(15) . ?
C97 C98 1.427(12) . ?
C99 C100 1.338(12) . ?
C99 C104 1.371(13) . ?
C100 C101 1.378(14) . ?
C101 C102 1.301(18) . ?
C102 C103 1.32(2) . ?
C103 C104 1.429(18) . ?
C105 C110 1.346(12) . ?
C105 C106 1.404(13) . ?
C106 C107 1.394(14) . ?
C107 C108 1.396(18) . ?
C108 C109 1.352(17) . ?
C109 C110 1.426(15) . ?
C111 C112 1.364(11) . ?
C111 C116 1.439(12) . ?
C112 C113 1.449(13) . ?
C113 C114 1.376(13) . ?
C114 C115 1.384(13) . ?
C115 C116 1.404(12) . ?
C117 C122 1.368(13) . ?
C117 C118 1.380(14) . ?
C118 C119 1.421(18) . ?
C119 C120 1.325(19) . ?
C120 C121 1.371(18) . ?
C121 C122 1.435(16) . ?
C123 C128 1.279(13) . ?
C123 C124 1.416(13) . ?
C124 C125 1.436(15) . ?
C125 C126 1.348(16) . ?
C126 C127 1.280(17) . ?
C127 C128 1.385(16) . ?
C29A C34A 1.387(16) . ?
C29A C30A 1.395(16) . ?
C30A C31A 1.393(16) . ?
C31A C32A 1.400(16) . ?
C32A C33A 1.377(17) . ?
C33A C34A 1.368(18) . ?
C29B C30B 1.383(15) . ?
C29B C34B 1.403(18) . ?
C30B C31B 1.40(2) . ?
C31B C32B 1.39(2) . ?
C32B C33B 1.395(19) . ?
C33B C34B 1.389(19) . ?
C35A C36A 1.404(19) . ?
C35A C40A 1.412(18) . ?
C40A C39A 1.407(18) . ?
C36A C37A 1.415(18) . ?
C38A C37A 1.382(19) . ?
C38A C39A 1.396(19) . ?
C36B C35B 1.388(16) . ?
C36B C37B 1.398(16) . ?
C37B C38B 1.403(18) . ?
C39B C38B 1.378(18) . ?
C39B C40B 1.398(17) . ?
C35B C40B 1.404(17) . ?

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
C1 Ge1 C10 105.8(3) . . ?
C1 Ge1 C17 111.2(3) . . ?
C10 Ge1 C17 111.0(3) . . ?
C1 Ge1 C11 108.8(3) . . ?
C10 Ge1 C11 108.9(3) . . ?
C17 Ge1 C11 111.1(3) . . ?
C2 Ge2 C3 105.7(3) . . ?
C2 Ge2 C23 106.6(3) . . ?
C3 Ge2 C23 113.1(3) . . ?
C2 Ge2 C29 115.3(3) . . ?
C3 Ge2 C29 105.9(3) . . ?
C23 Ge2 C29 110.3(3) . . ?
C5 Ge3 C4 104.1(3) . . ?
C5 Ge3 C35 114.7(3) . . ?
C4 Ge3 C35 105.2(3) . . ?
C5 Ge3 C41 107.5(4) . . ?
C4 Ge3 C41 111.9(3) . . ?
C35 Ge3 C41 113.2(4) . . ?
C6 Ge4 C7 107.6(3) . . ?
C6 Ge4 C53 108.8(3) . . ?
C7 Ge4 C53 108.3(3) . . ?
C6 Ge4 C47 108.8(3) . . ?
C7 Ge4 C47 108.2(3) . . ?
C53 Ge4 C47 115.0(3) . . ?
C8 Ge5 C65 113.6(4) . . ?
C8 Ge5 C59 105.9(3) . . ?
C65 Ge5 C59 113.0(4) . . ?
C8 Ge5 C9 106.8(3) . . ?
C65 Ge5 C9 106.3(3) . . ?
C59 Ge5 C9 111.2(3) . . ?
C80 Ge6 C71 106.2(4) . . ?
C80 Ge6 C87 110.4(4) . . ?
C71 Ge6 C87 108.3(4) . . ?
C80 Ge6 C81 109.4(4) . . ?
C71 Ge6 C81 113.9(3) . . ?
C87 Ge6 C81 108.6(4) . . ?
C72 Ge7 C73 107.9(4) . . ?
C72 Ge7 C99 105.8(4) . . ?
C73 Ge7 C99 110.7(4) . . ?
C72 Ge7 C93 111.7(3) . . ?
C73 Ge7 C93 106.2(3) . . ?
C99 Ge7 C93 114.4(4) . . ?
C105 Ge8 C75 110.4(4) . . ?
C105 Ge8 C74 108.1(4) . . ?
C75 Ge8 C74 105.3(3) . . ?
C105 Ge8 C111 111.3(4) . . ?
C75 Ge8 C111 109.7(4) . . ?
C74 Ge8 C111 111.8(4) . . ?
C77 Ge9 C76 106.7(3) . . ?
C77 Ge9 C117 108.2(4) . . ?
C76 Ge9 C117 108.2(4) . . ?
C77 Ge9 C123 108.3(4) . . ?
C76 Ge9 C123 109.0(3) . . ?
C117 Ge9 C123 116.1(4) . . ?
C29B Ge10 C35B 99.8(8) . . ?
C29B Ge10 C79 107.9(6) . . ?
C35B Ge10 C79 111.7(5) . . ?
C29B Ge10 C78 118.3(6) . . ?
C35B Ge10 C78 111.1(6) . . ?
C79 Ge10 C78 107.8(3) . . ?
C79 Ge10 C35A 107.1(8) . . ?
C78 Ge10 C35A 99.1(8) . . ?
C79 Ge10 C29A 109.9(5) . . ?
C78 Ge10 C29A 101.9(5) . . ?
C35A Ge10 C29A 128.7(8) . . ?
C2 C1 Ge1 178.6(7) . . ?
C1 C2 Ge2 169.8(7) . . ?
C4 C3 Ge2 175.4(8) . . ?
C3 C4 Ge3 176.1(8) . . ?
C6 C5 Ge3 170.2(7) . . ?
C5 C6 Ge4 177.6(7) . . ?
C8 C7 Ge4 174.5(7) . . ?
C7 C8 Ge5 174.2(7) . . ?
C10 C9 Ge5 177.4(7) . . ?
C9 C10 Ge1 177.6(7) . . ?
C12 C11 C16 118.8(8) . . ?
C12 C11 Ge1 122.0(6) . . ?
C16 C11 Ge1 119.2(6) . . ?
C11 C12 C13 120.0(9) . . ?
C12 C13 C14 121.0(9) . . ?
C15 C14 C13 118.9(9) . . ?
C14 C15 C16 121.5(10) . . ?
C11 C16 C15 119.7(9) . . ?
C22 C17 C18 117.8(7) . . ?
C22 C17 Ge1 123.0(6) . . ?
C18 C17 Ge1 119.2(6) . . ?
C19 C18 C17 120.0(8) . . ?
C20 C19 C18 121.4(9) . . ?
C19 C20 C21 119.4(8) . . ?
C20 C21 C22 121.8(8) . . ?
C21 C22 C17 119.5(8) . . ?
C24 C23 C28 117.1(9) . . ?
C24 C23 Ge2 121.0(7) . . ?
C28 C23 Ge2 121.9(7) . . ?
C23 C24 C25 121.8(10) . . ?
C26 C25 C24 119.8(10) . . ?
C25 C26 C27 121.5(10) . . ?
C26 C27 C28 118.5(10) . . ?
C23 C28 C27 121.2(10) . . ?
C30 C29 C34 119.0(7) . . ?
C30 C29 Ge2 120.4(6) . . ?
C34 C29 Ge2 120.5(6) . . ?
C29 C30 C31 120.5(8) . . ?
C32 C31 C30 119.7(8) . . ?
C33 C32 C31 120.3(8) . . ?
C32 C33 C34 120.0(8) . . ?
C29 C34 C33 120.4(8) . . ?
C40 C35 C36 117.4(8) . . ?
C40 C35 Ge3 121.6(7) . . ?
C36 C35 Ge3 120.6(6) . . ?
C37 C36 C35 121.3(9) . . ?
C38 C37 C36 118.8(10) . . ?
C39 C38 C37 121.3(10) . . ?
C38 C39 C40 120.0(9) . . ?
C35 C40 C39 121.1(9) . . ?
C42 C41 C46 118.3(9) . . ?
C42 C41 Ge3 123.0(8) . . ?
C46 C41 Ge3 118.7(7) . . ?
C41 C42 C43 122.4(11) . . ?
C44 C43 C42 120.9(12) . . ?
C43 C44 C45 119.7(12) . . ?
C46 C45 C44 119.4(13) . . ?
C45 C46 C41 119.3(12) . . ?
C48 C47 C52 119.3(9) . . ?
C48 C47 Ge4 120.4(7) . . ?
C52 C47 Ge4 120.2(7) . . ?
C47 C48 C49 120.9(12) . . ?
C50 C49 C48 119.5(12) . . ?
C49 C50 C51 119.4(11) . . ?
C50 C51 C52 121.3(12) . . ?
C47 C52 C51 119.4(11) . . ?
C54 C53 C58 116.6(9) . . ?
C54 C53 Ge4 123.0(7) . . ?
C58 C53 Ge4 120.4(7) . . ?
C53 C54 C55 123.1(11) . . ?
C56 C55 C54 119.3(12) . . ?
C57 C56 C55 120.2(10) . . ?
C56 C57 C58 120.1(10) . . ?
C53 C58 C57 120.6(9) . . ?
C60 C59 C64 117.8(7) . . ?
C60 C59 Ge5 120.5(6) . . ?
C64 C59 Ge5 121.7(6) . . ?
C61 C60 C59 120.5(8) . . ?
C62 C61 C60 121.6(9) . . ?
C61 C62 C63 118.8(9) . . ?
C62 C63 C64 122.1(9) . . ?
C63 C64 C59 119.1(8) . . ?
C66 C65 C70 113.6(8) . . ?
C66 C65 Ge5 123.0(6) . . ?
C70 C65 Ge5 122.9(7) . . ?
C65 C66 C67 124.3(9) . . ?
C68 C67 C66 119.2(9) . . ?
C67 C68 C69 120.5(10) . . ?
C70 C69 C68 118.6(11) . . ?
C69 C70 C65 122.6(11) . . ?
C72 C71 Ge6 173.5(7) . . ?
C71 C72 Ge7 174.3(7) . . ?
C74 C73 Ge7 176.9(8) . . ?
C73 C74 Ge8 175.7(8) . . ?
C76 C75 Ge8 173.7(8) . . ?
C75 C76 Ge9 175.0(8) . . ?
C78 C77 Ge9 173.7(8) . . ?
C77 C78 Ge10 175.2(7) . . ?
C80 C79 Ge10 177.1(8) . . ?
C79 C80 Ge6 177.9(8) . . ?
C82 C81 C86 118.1(8) . . ?
C82 C81 Ge6 120.7(6) . . ?
C86 C81 Ge6 121.2(7) . . ?
C83 C82 C81 120.0(8) . . ?
C84 C83 C82 121.3(9) . . ?
C85 C84 C83 119.0(9) . . ?
C84 C85 C86 120.9(8) . . ?
C85 C86 C81 120.6(9) . . ?
C88 C87 C92 121.4(10) . . ?
C88 C87 Ge6 120.2(8) . . ?
C92 C87 Ge6 118.4(8) . . ?
C87 C88 C89 121.7(12) . . ?
C90 C89 C88 116.8(13) . . ?
C89 C90 C91 124.1(14) . . ?
C90 C91 C92 117.4(13) . . ?
C87 C92 C91 118.4(12) . . ?
C98 C93 C94 118.1(9) . . ?
C98 C93 Ge7 120.1(6) . . ?
C94 C93 Ge7 121.9(7) . . ?
C95 C94 C93 123.2(11) . . ?
C94 C95 C96 120.2(11) . . ?
C95 C96 C97 120.0(10) . . ?
C96 C97 C98 118.2(11) . . ?
C93 C98 C97 120.3(9) . . ?
C100 C99 C104 117.4(10) . . ?
C100 C99 Ge7 121.8(7) . . ?
C104 C99 Ge7 120.7(8) . . ?
C99 C100 C101 121.8(11) . . ?
C102 C101 C100 120.6(13) . . ?
C101 C102 C103 121.4(14) . . ?
C102 C103 C104 118.9(14) . . ?
C99 C104 C103 119.6(13) . . ?
C110 C105 C106 116.2(9) . . ?
C110 C105 Ge8 124.4(8) . . ?
C106 C105 Ge8 119.1(7) . . ?
C107 C106 C105 121.9(12) . . ?
C106 C107 C108 119.9(13) . . ?
C109 C108 C107 118.8(12) . . ?
C108 C109 C110 120.0(12) . . ?
C105 C110 C109 122.8(11) . . ?
C112 C111 C116 118.1(8) . . ?
C112 C111 Ge8 122.6(7) . . ?
C116 C111 Ge8 119.2(6) . . ?
C111 C112 C113 120.2(9) . . ?
C114 C113 C112 120.0(9) . . ?
C113 C114 C115 121.1(10) . . ?
C114 C115 C116 118.8(10) . . ?
C115 C116 C111 121.5(9) . . ?
C122 C117 C118 116.9(11) . . ?
C122 C117 Ge9 122.4(9) . . ?
C118 C117 Ge9 120.7(8) . . ?
C117 C118 C119 121.7(13) . . ?
C120 C119 C118 120.3(15) . . ?
C119 C120 C121 120.6(15) . . ?
C120 C121 C122 119.1(13) . . ?
C117 C122 C121 121.4(13) . . ?
C128 C123 C124 116.5(10) . . ?
C128 C123 Ge9 124.4(8) . . ?
C124 C123 Ge9 119.0(7) . . ?
C123 C124 C125 117.6(11) . . ?
C126 C125 C124 120.0(12) . . ?
C127 C126 C125 120.3(11) . . ?
C126 C127 C128 120.1(12) . . ?
C123 C128 C127 125.4(12) . . ?
C34A C29A C30A 120.3(18) . . ?
C34A C29A Ge10 120.5(14) . . ?
C30A C29A Ge10 119.1(11) . . ?
C31A C30A C29A 122.0(17) . . ?
C30A C31A C32A 116.3(17) . . ?
C33A C32A C31A 120.7(16) . . ?
C34A C33A C32A 122.8(19) . . ?
C33A C34A C29A 117(2) . . ?
C30B C29B C34B 122.9(18) . . ?
C30B C29B Ge10 121.3(13) . . ?
C34B C29B Ge10 115.2(14) . . ?
C29B C30B C31B 118(2) . . ?
C32B C31B C30B 122(3) . . ?
C31B C32B C33B 117(3) . . ?
C34B C33B C32B 125(3) . . ?
C33B C34B C29B 115(3) . . ?
C36A C35A C40A 120(3) . . ?
C36A C35A Ge10 118.4(18) . . ?
C40A C35A Ge10 121.3(18) . . ?
C39A C40A C35A 123(3) . . ?
C35A C36A C37A 119(3) . . ?
C37A C38A C39A 126(3) . . ?
C38A C39A C40A 114(3) . . ?
C38A C37A C36A 118(3) . . ?
C35B C36B C37B 116.3(16) . . ?
C36B C37B C38B 124(2) . . ?
C38B C39B C40B 121(2) . . ?
C39B C38B C37B 118(2) . . ?
C36B C35B C40B 121.9(15) . . ?
C36B C35B Ge10 121.4(12) . . ?
C40B C35B Ge10 116.7(13) . . ?
C39B C40B C35B 119.5(19) . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.098

_shelxl_version_number           2014-3




# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 203 28 ' '
2 0.000 0.000 0.500 203 28 ' '
3 0.071 0.742 0.118 7 1 ' '
4 0.071 0.758 0.618 7 1 ' '
5 0.154 0.004 0.118 10 1 ' '
6 0.154 0.496 0.618 10 1 ' '
7 0.286 0.273 0.146 7 1 ' '
8 0.286 0.227 0.646 7 1 ' '
9 0.494 0.773 0.563 135 25 ' '
10 0.494 0.727 1.063 135 25 ' '
11 0.506 0.227 0.437 135 25 ' '
12 0.506 0.273 0.937 135 25 ' '
13 0.500 0.500 0.500 16 4 ' '
14 0.500 1.000 1.000 16 4 ' '
15 0.714 0.773 0.354 7 1 ' '
16 0.714 0.727 0.854 7 1 ' '
17 0.845 0.504 0.382 10 1 ' '
18 0.845 0.996 0.882 10 1 ' '
19 0.929 0.242 0.382 7 1 ' '
20 0.929 0.258 0.882 7 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



_vrf_PLAT222_Ph-Ge(5)_2          
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio, and Ueq value of C31B (0.590).
RESPONSE:
Disorder by presence of strongly vibrating phenyl groups.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1057093'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        PhGe10
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C140 H100 Ge10'
_chemical_formula_sum            'C140 H100 Ge10'
_chemical_formula_weight         2508.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   20.2535(4)
_cell_length_b                   8.91367(16)
_cell_length_c                   34.6372(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.4092(7)
_cell_angle_gamma                90
_cell_volume                     6028.38(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    71486
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             2604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.549
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            101212
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13814
_reflns_number_gt                11679
_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0278P)²+3.2159P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13814
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_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 1.08930(2) 0.71135(2) 0.10201(2) 0.02182(5) Uani 1 1 d . . . . .
Ge2 Ge 1.05228(2) 0.45465(2) 0.22353(2) 0.02360(5) Uani 1 1 d . . . . .
Ge3 Ge 0.84504(2) 0.12882(2) 0.17446(2) 0.02067(5) Uani 1 1 d . . . . .
Ge4 Ge 0.68611(2) 0.42786(2) 0.06635(2) 0.02348(5) Uani 1 1 d . . . . .
Ge5 Ge 0.69886(2) 0.49571(2) -0.07232(2) 0.02315(5) Uani 1 1 d . . . . .
C1 C 1.17238(10) 0.6281(2) 0.09434(6) 0.0250(4) Uani 1 1 d . . . . .
C2 C 1.07433(10) 0.6112(2) 0.14765(6) 0.0252(4) Uani 1 1 d . . . . .
C3 C 1.06598(10) 0.5494(2) 0.17681(6) 0.0256(4) Uani 1 1 d . . . . .
C4 C 0.97563(10) 0.3233(2) 0.20643(6) 0.0240(4) Uani 1 1 d . . . . .
C5 C 0.92677(10) 0.2435(2) 0.19478(6) 0.0244(4) Uani 1 1 d . . . . .
C6 C 0.78719(10) 0.2507(2) 0.13421(6) 0.0255(4) Uani 1 1 d . . . . .
C7 C 0.75081(11) 0.3230(2) 0.10763(6) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.70944(11) 0.4261(2) 0.01664(7) 0.0278(5) Uani 1 1 d . . . . .
C9 C 0.70999(10) 0.4415(2) -0.01762(6) 0.0264(4) Uani 1 1 d . . . . .
C10 C 0.77658(11) 0.4211(2) -0.08774(6) 0.0255(4) Uani 1 1 d . . . . .
C11 C 1.01246(11) 0.6781(3) 0.05576(7) 0.0315(5) Uani 1 1 d . . . . .
C12 C 0.97464(12) 0.5478(3) 0.05052(8) 0.0411(6) Uani 1 1 d . . . . .
H12 H 0.9862 0.4700 0.0699 0.049 Uiso 1 1 calc R U . . .
C13 C 0.91893(13) 0.5297(4) 0.01654(9) 0.0535(8) Uani 1 1 d . . . . .
H13 H 0.8929 0.4397 0.0129 0.064 Uiso 1 1 calc R U . . .
C14 C 0.90249(15) 0.6416(4) -0.01121(9) 0.0644(10) Uani 1 1 d . . . . .
H14 H 0.8649 0.6289 -0.0342 0.077 Uiso 1 1 calc R U . . .
C15 C 0.93912(19) 0.7708(4) -0.00644(9) 0.0751(12) Uani 1 1 d . . . . .
H15 H 0.9272 0.8480 -0.0260 0.090 Uiso 1 1 calc R U . . .
C16 C 0.99447(16) 0.7902(3) 0.02724(8) 0.0569(8) Uani 1 1 d . . . . .
H16 H 1.0199 0.8810 0.0306 0.068 Uiso 1 1 calc R U . . .
C17 C 1.10240(10) 0.9231(2) 0.11272(6) 0.0237(4) Uani 1 1 d . . . . .
C18 C 1.15983(12) 0.9968(3) 0.10772(7) 0.0351(5) Uani 1 1 d . . . . .
H18 H 1.1943 0.9422 0.0998 0.042 Uiso 1 1 calc R U . . .
C19 C 1.16714(14) 1.1502(3) 0.11430(9) 0.0454(6) Uani 1 1 d . . . . .
H19 H 1.2069 1.1998 0.1112 0.054 Uiso 1 1 calc R U . . .
C20 C 1.11734(14) 1.2304(3) 0.12520(8) 0.0410(6) Uani 1 1 d . . . . .
H20 H 1.1225 1.3356 0.1295 0.049 Uiso 1 1 calc R U . . .
C21 C 1.06011(14) 1.1591(3) 0.12997(8) 0.0417(6) Uani 1 1 d . . . . .
H21 H 1.0257 1.2150 0.1376 0.050 Uiso 1 1 calc R U . . .
C22 C 1.05217(12) 1.0056(3) 0.12378(7) 0.0345(5) Uani 1 1 d . . . . .
H22 H 1.0123 0.9568 0.1271 0.041 Uiso 1 1 calc R U . . .
C23 C 1.03092(11) 0.6095(2) 0.25737(6) 0.0273(4) Uani 1 1 d . . . . .
C24 C 0.99003(11) 0.5778(3) 0.28276(7) 0.0319(5) Uani 1 1 d . . . . .
H24 H 0.9713 0.4802 0.2829 0.038 Uiso 1 1 calc R U . . .
C25 C 0.97630(12) 0.6877(3) 0.30804(7) 0.0378(5) Uani 1 1 d . . . . .
H25 H 0.9487 0.6644 0.3256 0.045 Uiso 1 1 calc R U . . .
C26 C 1.00252(13) 0.8301(3) 0.30778(7) 0.0392(6) Uani 1 1 d . . . . .
H26 H 0.9931 0.9050 0.3251 0.047 Uiso 1 1 calc R U . . .
C27 C 1.04209(16) 0.8634(3) 0.28253(8) 0.0488(7) Uani 1 1 d . . . . .
H27 H 1.0599 0.9618 0.2822 0.059 Uiso 1 1 calc R U . . .
C28 C 1.05653(14) 0.7542(3) 0.25723(8) 0.0441(6) Uani 1 1 d . . . . .
H28 H 1.0840 0.7786 0.2398 0.053 Uiso 1 1 calc R U . . .
C29 C 1.13036(10) 0.3332(3) 0.25014(6) 0.0279(5) Uani 1 1 d . . . . .
C30 C 1.18486(12) 0.3941(3) 0.27945(7) 0.0404(6) Uani 1 1 d . . . . .
H30 H 1.1839 0.4966 0.2869 0.048 Uiso 1 1 calc R U . . .
C31 C 1.24084(13) 0.3041(4) 0.29788(8) 0.0524(8) Uani 1 1 d . . . . .
H31 H 1.2782 0.3463 0.3175 0.063 Uiso 1 1 calc R U . . .
C32 C 1.24257(13) 0.1563(4) 0.28805(8) 0.0514(7) Uani 1 1 d . . . . .
H32 H 1.2808 0.0962 0.3009 0.062 Uiso 1 1 calc R U . . .
C33 C 1.18884(13) 0.0943(3) 0.25945(8) 0.0479(7) Uani 1 1 d . . . . .
H33 H 1.1900 -0.0088 0.2527 0.057 Uiso 1 1 calc R U . . .
C34 C 1.13299(12) 0.1824(3) 0.24053(7) 0.0371(5) Uani 1 1 d . . . . .
H34 H 1.0962 0.1389 0.2208 0.045 Uiso 1 1 calc R U . . .
C35 C 0.80315(11) 0.0946(2) 0.21768(6) 0.0259(4) Uani 1 1 d . . . . .
C36 C 0.73357(12) 0.1079(3) 0.21271(7) 0.0384(6) Uani 1 1 d . . . . .
H36 H 0.7053 0.1441 0.1880 0.046 Uiso 1 1 calc R U . . .
C37 C 0.70405(13) 0.0690(4) 0.24323(8) 0.0511(7) Uani 1 1 d . . . . .
H37 H 0.6562 0.0811 0.2395 0.061 Uiso 1 1 calc R U . . .
C38 C 0.74349(15) 0.0136(3) 0.27845(8) 0.0506(7) Uani 1 1 d . . . . .
H38 H 0.7228 -0.0180 0.2987 0.061 Uiso 1 1 calc R U . . .
C39 C 0.81372(15) 0.0033(4) 0.28479(8) 0.0559(8) Uani 1 1 d . . . . .
H39 H 0.8415 -0.0317 0.3097 0.067 Uiso 1 1 calc R U . . .
C40 C 0.84357(13) 0.0441(3) 0.25467(7) 0.0429(6) Uani 1 1 d . . . . .
H40 H 0.8918 0.0378 0.2592 0.052 Uiso 1 1 calc R U . . .
C41 C 0.86189(10) -0.0590(2) 0.15086(6) 0.0257(4) Uani 1 1 d . . . . .
C42 C 0.88131(12) -0.1846(3) 0.17494(8) 0.0365(5) Uani 1 1 d . . . . .
H42 H 0.8899 -0.1756 0.2032 0.044 Uiso 1 1 calc R U . . .
C43 C 0.88831(13) -0.3225(3) 0.15828(9) 0.0444(6) Uani 1 1 d . . . . .
H43 H 0.9010 -0.4079 0.1750 0.053 Uiso 1 1 calc R U . . .
C44 C 0.87695(12) -0.3365(3) 0.11766(9) 0.0475(7) Uani 1 1 d . . . . .
H44 H 0.8818 -0.4317 0.1064 0.057 Uiso 1 1 calc R U . . .
C45 C 0.85865(14) -0.2137(3) 0.09315(9) 0.0501(7) Uani 1 1 d . . . . .
H45 H 0.8516 -0.2234 0.0650 0.060 Uiso 1 1 calc R U . . .
C46 C 0.85047(13) -0.0749(3) 0.10979(7) 0.0397(6) Uani 1 1 d . . . . .
H46 H 0.8369 0.0096 0.0928 0.048 Uiso 1 1 calc R U . . .
C47 C 0.68056(10) 0.6338(2) 0.08252(7) 0.0279(5) Uani 1 1 d . . . . .
C48 C 0.65796(13) 0.7458(3) 0.05439(8) 0.0415(6) Uani 1 1 d . . . . .
H48 H 0.6475 0.7228 0.0266 0.050 Uiso 1 1 calc R U . . .
C49 C 0.65059(14) 0.8921(3) 0.06675(9) 0.0516(7) Uani 1 1 d . . . . .
H49 H 0.6353 0.9687 0.0474 0.062 Uiso 1 1 calc R U . . .
C50 C 0.66533(12) 0.9263(3) 0.10682(9) 0.0482(7) Uani 1 1 d . . . . .
H50 H 0.6598 1.0260 0.1151 0.058 Uiso 1 1 calc R U . . .
C51 C 0.68805(13) 0.8162(3) 0.13483(8) 0.0430(6) Uani 1 1 d . . . . .
H51 H 0.6981 0.8394 0.1626 0.052 Uiso 1 1 calc R U . . .
C52 C 0.69633(12) 0.6708(3) 0.12259(7) 0.0352(5) Uani 1 1 d . . . . .
H52 H 0.7131 0.5955 0.1421 0.042 Uiso 1 1 calc R U . . .
C53 C 0.59993(10) 0.3217(2) 0.05696(6) 0.0269(4) Uani 1 1 d . . . . .
C54 C 0.56933(12) 0.2985(3) 0.08774(7) 0.0369(5) Uani 1 1 d . . . . .
H54 H 0.5909 0.3347 0.1138 0.044 Uiso 1 1 calc R U . . .
C55 C 0.50726(12) 0.2228(3) 0.08082(8) 0.0439(6) Uani 1 1 d . . . . .
H55 H 0.4868 0.2073 0.1022 0.053 Uiso 1 1 calc R U . . .
C56 C 0.47565(13) 0.1709(3) 0.04361(8) 0.0464(7) Uani 1 1 d . . . . .
H56 H 0.4328 0.1208 0.0389 0.056 Uiso 1 1 calc R U . . .
C57 C 0.50582(14) 0.1909(3) 0.01258(8) 0.0514(7) Uani 1 1 d . . . . .
H57 H 0.4840 0.1534 -0.0133 0.062 Uiso 1 1 calc R U . . .
C58 C 0.56789(12) 0.2655(3) 0.01922(7) 0.0400(6) Uani 1 1 d . . . . .
H58 H 0.5886 0.2784 -0.0021 0.048 Uiso 1 1 calc R U . . .
C59 C 0.69292(10) 0.7132(2) -0.07321(7) 0.0279(5) Uani 1 1 d . . . . .
C60 C 0.65615(11) 0.7868(3) -0.10762(8) 0.0377(6) Uani 1 1 d . . . . .
H60 H 0.6358 0.7311 -0.1312 0.045 Uiso 1 1 calc R U . . .
C61 C 0.67867(14) 1.0228(3) -0.07341(11) 0.0538(8) Uani 1 1 d . . . . .
H61 H 0.6739 1.1289 -0.0735 0.065 Uiso 1 1 calc R U . . .
C62 C 0.64913(13) 0.9421(3) -0.10757(10) 0.0515(8) Uani 1 1 d . . . . .
H62 H 0.6240 0.9924 -0.1311 0.062 Uiso 1 1 calc R U . . .
C63 C 0.71477(15) 0.9514(3) -0.03935(10) 0.0502(7) Uani 1 1 d . . . . .
H63 H 0.7349 1.0079 -0.0159 0.060 Uiso 1 1 calc R U . . .
C64 C 0.72203(13) 0.7959(3) -0.03901(8) 0.0377(5) Uani 1 1 d . . . . .
H64 H 0.7469 0.7465 -0.0153 0.045 Uiso 1 1 calc R U . . .
C65 C 0.61593(10) 0.4044(2) -0.10484(6) 0.0249(4) Uani 1 1 d . . . . .
C66 C 0.55763(11) 0.4000(3) -0.09052(7) 0.0319(5) Uani 1 1 d . . . . .
H66 H 0.5591 0.4431 -0.0652 0.038 Uiso 1 1 calc R U . . .
C67 C 0.49785(12) 0.3336(3) -0.11275(7) 0.0374(5) Uani 1 1 d . . . . .
H67 H 0.4587 0.3300 -0.1026 0.045 Uiso 1 1 calc R U . . .
C68 C 0.49527(12) 0.2727(3) -0.14980(8) 0.0373(5) Uani 1 1 d . . . . .
H68 H 0.4543 0.2268 -0.1651 0.045 Uiso 1 1 calc R U . . .
C69 C 0.55216(12) 0.2783(3) -0.16460(7) 0.0347(5) Uani 1 1 d . . . . .
H69 H 0.5499 0.2378 -0.1903 0.042 Uiso 1 1 calc R U . . .
C70 C 0.61243(11) 0.3427(2) -0.14226(6) 0.0285(5) Uani 1 1 d . . . . .
H70 H 0.6515 0.3449 -0.1525 0.034 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 C2 1.909(2) . ?
Ge1 C1 1.921(2) . ?
Ge1 C17 1.929(2) . ?
Ge1 C11 1.937(2) . ?
Ge2 C4 1.909(2) . ?
Ge2 C3 1.910(2) . ?
Ge2 C23 1.933(2) . ?
Ge2 C29 1.936(2) . ?
Ge3 C6 1.905(2) . ?
Ge3 C5 1.914(2) . ?
Ge3 C35 1.931(2) . ?
Ge3 C41 1.933(2) . ?
Ge4 C8 1.903(2) . ?
Ge4 C7 1.908(2) . ?
Ge4 C47 1.931(2) . ?
Ge4 C53 1.936(2) . ?
Ge5 C9 1.909(2) . ?
Ge5 C10 1.911(2) . ?
Ge5 C65 1.936(2) . ?
Ge5 C59 1.942(2) . ?
C1 C10 1.200(3) 3_765 ?
C2 C3 1.201(3) . ?
C4 C5 1.198(3) . ?
C6 C7 1.202(3) . ?
C8 C9 1.198(3) . ?
C10 C1 1.199(3) 3_765 ?
C11 C12 1.376(3) . ?
C11 C16 1.385(4) . ?
C12 C13 1.407(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.356(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 C22 1.389(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 C28 1.391(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.389(3) . ?
C29 C30 1.396(3) . ?
C30 C31 1.398(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.363(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.379(3) . ?
C35 C40 1.399(3) . ?
C36 C37 1.389(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.361(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.387(3) . ?
C41 C42 1.389(3) . ?
C42 C43 1.381(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.379(3) . ?
C47 C48 1.385(3) . ?
C48 C49 1.392(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.371(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.388(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.384(3) . ?
C53 C58 1.389(3) . ?
C54 C55 1.390(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.359(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.387(3) . ?
C59 C60 1.391(3) . ?
C60 C62 1.391(4) . ?
C60 H60 0.9500 . ?
C61 C63 1.369(4) . ?
C61 C62 1.378(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.393(3) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.392(3) . ?
C65 C66 1.397(3) . ?
C66 C67 1.383(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.381(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.385(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?

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
C2 Ge1 C1 105.77(9) . . ?
C2 Ge1 C17 110.04(9) . . ?
C1 Ge1 C17 108.90(9) . . ?
C2 Ge1 C11 110.11(9) . . ?
C1 Ge1 C11 111.54(9) . . ?
C17 Ge1 C11 110.38(9) . . ?
C4 Ge2 C3 107.32(9) . . ?
C4 Ge2 C23 109.37(9) . . ?
C3 Ge2 C23 107.73(9) . . ?
C4 Ge2 C29 107.38(9) . . ?
C3 Ge2 C29 111.50(9) . . ?
C23 Ge2 C29 113.37(9) . . ?
C6 Ge3 C5 105.56(9) . . ?
C6 Ge3 C35 110.23(9) . . ?
C5 Ge3 C35 108.33(9) . . ?
C6 Ge3 C41 109.14(9) . . ?
C5 Ge3 C41 112.68(8) . . ?
C35 Ge3 C41 110.76(9) . . ?
C8 Ge4 C7 112.82(9) . . ?
C8 Ge4 C47 108.53(9) . . ?
C7 Ge4 C47 109.27(9) . . ?
C8 Ge4 C53 105.87(9) . . ?
C7 Ge4 C53 107.18(9) . . ?
C47 Ge4 C53 113.21(9) . . ?
C9 Ge5 C10 107.49(9) . . ?
C9 Ge5 C65 109.05(9) . . ?
C10 Ge5 C65 110.04(9) . . ?
C9 Ge5 C59 105.00(9) . . ?
C10 Ge5 C59 113.27(9) . . ?
C65 Ge5 C59 111.71(9) . . ?
C10 C1 Ge1 176.88(19) 3_765 . ?
C3 C2 Ge1 178.79(19) . . ?
C2 C3 Ge2 178.9(2) . . ?
C5 C4 Ge2 178.1(2) . . ?
C4 C5 Ge3 175.81(19) . . ?
C7 C6 Ge3 177.2(2) . . ?
C6 C7 Ge4 174.73(19) . . ?
C9 C8 Ge4 164.93(19) . . ?
C8 C9 Ge5 169.25(19) . . ?
C1 C10 Ge5 174.91(19) 3_765 . ?
C12 C11 C16 118.9(2) . . ?
C12 C11 Ge1 122.37(19) . . ?
C16 C11 Ge1 118.73(19) . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.4(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C22 119.0(2) . . ?
C18 C17 Ge1 121.13(16) . . ?
C22 C17 Ge1 119.84(16) . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C28 118.5(2) . . ?
C24 C23 Ge2 120.44(16) . . ?
C28 C23 Ge2 121.08(17) . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.6(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 120.4(2) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C34 C29 C30 118.5(2) . . ?
C34 C29 Ge2 120.36(16) . . ?
C30 C29 Ge2 121.11(19) . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.8(2) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 120.8(2) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C40 118.1(2) . . ?
C36 C35 Ge3 122.34(17) . . ?
C40 C35 Ge3 119.35(16) . . ?
C35 C36 C37 121.1(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.5(2) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C46 C41 C42 118.5(2) . . ?
C46 C41 Ge3 121.51(17) . . ?
C42 C41 Ge3 119.87(17) . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.4(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.6(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 120.6(2) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C52 C47 C48 118.7(2) . . ?
C52 C47 Ge4 120.20(17) . . ?
C48 C47 Ge4 121.00(18) . . ?
C47 C48 C49 120.1(2) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.4(2) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C51 C50 C49 119.9(2) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 119.8(3) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 121.1(2) . . ?
C47 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C58 118.6(2) . . ?
C54 C53 Ge4 120.79(16) . . ?
C58 C53 Ge4 120.61(17) . . ?
C53 C54 C55 120.6(2) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 120.4(2) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 120.0(2) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C58 120.1(2) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C53 120.4(2) . . ?
C57 C58 H58 119.8 . . ?
C53 C58 H58 119.8 . . ?
C64 C59 C60 119.4(2) . . ?
C64 C59 Ge5 120.43(17) . . ?
C60 C59 Ge5 120.09(18) . . ?
C59 C60 C62 120.0(3) . . ?
C59 C60 H60 120.0 . . ?
C62 C60 H60 120.0 . . ?
C63 C61 C62 120.5(2) . . ?
C63 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C60 120.0(3) . . ?
C61 C62 H62 120.0 . . ?
C60 C62 H62 120.0 . . ?
C61 C63 C64 120.1(3) . . ?
C61 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 C63 120.1(2) . . ?
C59 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C70 C65 C66 118.7(2) . . ?
C70 C65 Ge5 121.96(16) . . ?
C66 C65 Ge5 119.31(16) . . ?
C67 C66 C65 120.8(2) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C68 C67 C66 119.8(2) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C69 C68 C67 120.1(2) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 120.4(2) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C69 C70 C65 120.2(2) . . ?
C69 C70 H70 119.9 . . ?
C65 C70 H70 119.9 . . ?

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
Ge4 C8 C9 Ge5 21.5(17) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
Ge1 C11 C12 C13 179.48(18) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C12 C11 C16 C15 -0.5(4) . . . . ?
Ge1 C11 C16 C15 -179.7(3) . . . . ?
C14 C15 C16 C11 0.3(5) . . . . ?
C22 C17 C18 C19 0.9(4) . . . . ?
Ge1 C17 C18 C19 177.8(2) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C17 0.1(4) . . . . ?
C18 C17 C22 C21 -0.5(3) . . . . ?
Ge1 C17 C22 C21 -177.44(19) . . . . ?
C28 C23 C24 C25 -1.3(3) . . . . ?
Ge2 C23 C24 C25 178.00(17) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C24 C23 C28 C27 1.0(4) . . . . ?
Ge2 C23 C28 C27 -178.4(2) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C34 C29 C30 C31 1.0(4) . . . . ?
Ge2 C29 C30 C31 -179.41(19) . . . . ?
C29 C30 C31 C32 -1.0(4) . . . . ?
C30 C31 C32 C33 0.4(4) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C30 C29 C34 C33 -0.5(4) . . . . ?
Ge2 C29 C34 C33 179.96(19) . . . . ?
C32 C33 C34 C29 -0.1(4) . . . . ?
C40 C35 C36 C37 -1.4(4) . . . . ?
Ge3 C35 C36 C37 173.9(2) . . . . ?
C35 C36 C37 C38 -1.5(4) . . . . ?
C36 C37 C38 C39 3.5(5) . . . . ?
C37 C38 C39 C40 -2.4(5) . . . . ?
C38 C39 C40 C35 -0.6(5) . . . . ?
C36 C35 C40 C39 2.4(4) . . . . ?
Ge3 C35 C40 C39 -173.0(2) . . . . ?
C46 C41 C42 C43 -0.7(3) . . . . ?
Ge3 C41 C42 C43 174.85(18) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C43 C44 C45 C46 -1.1(4) . . . . ?
C42 C41 C46 C45 -0.3(4) . . . . ?
Ge3 C41 C46 C45 -175.8(2) . . . . ?
C44 C45 C46 C41 1.2(4) . . . . ?
C52 C47 C48 C49 -0.9(4) . . . . ?
Ge4 C47 C48 C49 176.3(2) . . . . ?
C47 C48 C49 C50 -0.3(4) . . . . ?
C48 C49 C50 C51 0.6(4) . . . . ?
C49 C50 C51 C52 0.2(4) . . . . ?
C48 C47 C52 C51 1.8(4) . . . . ?
Ge4 C47 C52 C51 -175.43(18) . . . . ?
C50 C51 C52 C47 -1.5(4) . . . . ?
C58 C53 C54 C55 -1.0(4) . . . . ?
Ge4 C53 C54 C55 179.70(19) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C54 C55 C56 C57 1.2(4) . . . . ?
C55 C56 C57 C58 -0.8(4) . . . . ?
C56 C57 C58 C53 -0.5(4) . . . . ?
C54 C53 C58 C57 1.4(4) . . . . ?
Ge4 C53 C58 C57 -179.4(2) . . . . ?
C64 C59 C60 C62 0.3(3) . . . . ?
Ge5 C59 C60 C62 176.82(18) . . . . ?
C63 C61 C62 C60 -0.3(4) . . . . ?
C59 C60 C62 C61 0.0(4) . . . . ?
C62 C61 C63 C64 0.1(4) . . . . ?
C60 C59 C64 C63 -0.5(3) . . . . ?
Ge5 C59 C64 C63 -176.96(19) . . . . ?
C61 C63 C64 C59 0.3(4) . . . . ?
C70 C65 C66 C67 1.0(3) . . . . ?
Ge5 C65 C66 C67 -179.06(18) . . . . ?
C65 C66 C67 C68 -0.9(4) . . . . ?
C66 C67 C68 C69 -0.2(4) . . . . ?
C67 C68 C69 C70 1.1(4) . . . . ?
C68 C69 C70 C65 -0.9(3) . . . . ?
C66 C65 C70 C69 -0.1(3) . . . . ?
Ge5 C65 C70 C69 179.96(16) . . . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.065

_shelxl_version_number           2014-3



# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.881 0.168 0.035 67 9 ' '
2 0.119 -0.168 0.965 67 9 ' '
3 0.770 0.184 0.684 29 1 ' '
4 0.381 0.332 0.535 67 9 ' '
5 0.270 0.316 0.184 29 1 ' '
6 0.619 0.668 0.465 67 9 ' '
7 0.730 0.684 0.816 29 1 ' '
8 0.230 0.816 0.316 29 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

