Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Andreas Schnepf'
_publ_contact_author_address     
;
Institut fur Anorganische Chemie
Universitat Karksruhe(TH)
Engesserstr Geb 30.45
Karlsruhe
D-76128
GERMANY
;

_publ_contact_author_email       SCHNEPF@CHEMIE.UNI-KARLSRUHE.DE

_publ_section_title              
;
Ge8R6: The Ligands Defien The Bonding Situation Within
The Cluster Core
;
loop_
_publ_author_name
'Andreas Schnepf'
'Christian Drost'

data_fh2et2o
_database_code_depnum_ccdc_archive 'CCDC 255631'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H136 Ge8 O13'
_chemical_formula_weight         1982.69

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.856(3)
_cell_length_b                   13.981(3)
_cell_length_c                   15.252(3)
_cell_angle_alpha                64.18(3)
_cell_angle_beta                 73.81(3)
_cell_angle_gamma                61.41(3)
_cell_volume                     2326.4(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    16129
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      27.14

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange.red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_type   numeric
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_T_max  0.8594
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25179
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.14
_reflns_number_total             10222
_reflns_number_gt                6514
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10222
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge -0.16238(3) 0.01985(3) 0.06993(3) 0.02249(9) Uani 1 1 d . . .
Ge2 Ge 0.05722(3) 0.09548(3) 0.03880(3) 0.02244(9) Uani 1 1 d . . .
Ge3 Ge 0.10701(3) -0.17928(3) 0.05106(3) 0.02327(9) Uani 1 1 d . . .
Ge4 Ge 0.00210(3) -0.06635(3) 0.16263(3) 0.02362(9) Uani 1 1 d . . .
O1 O -0.3422(2) 0.1347(3) -0.0474(2) 0.0380(7) Uani 1 1 d . . .
O2 O -0.2838(2) -0.0283(2) 0.28162(18) 0.0324(6) Uani 1 1 d . . .
O3 O 0.1032(3) 0.2864(3) -0.1098(2) 0.0576(10) Uani 1 1 d . . .
O4 O 0.1007(2) 0.1009(2) 0.22707(18) 0.0331(6) Uani 1 1 d . . .
O5 O 0.1832(2) -0.3880(2) 0.24860(19) 0.0372(6) Uani 1 1 d . . .
O6 O 0.2399(2) -0.2848(2) -0.0900(2) 0.0381(7) Uani 1 1 d . . .
C1 C -0.3195(3) 0.0550(3) 0.1177(3) 0.0249(7) Uani 1 1 d . . .
C2 C -0.3929(3) 0.1134(3) 0.0453(3) 0.0289(8) Uani 1 1 d . . .
C3 C -0.5057(3) 0.1465(4) 0.0697(3) 0.0352(9) Uani 1 1 d . . .
H3 H -0.5553 0.1868 0.0204 0.042 Uiso 1 1 calc R . .
C4 C -0.5438(3) 0.1193(3) 0.1667(3) 0.0354(9) Uani 1 1 d . . .
H4 H -0.6208 0.1412 0.1840 0.042 Uiso 1 1 calc R . .
C5 C -0.4748(3) 0.0617(4) 0.2399(3) 0.0357(9) Uani 1 1 d . . .
H5 H -0.5036 0.0444 0.3065 0.043 Uiso 1 1 calc R . .
C6 C -0.3616(3) 0.0290(3) 0.2148(3) 0.0289(8) Uani 1 1 d . . .
C7 C -0.3953(3) 0.1891(3) -0.1367(3) 0.0310(8) Uani 1 1 d . . .
C7C C -0.2975(3) 0.1845(4) -0.2131(3) 0.0348(9) Uani 1 1 d . . .
H7C1 H -0.2632 0.2304 -0.2109 0.052 Uiso 1 1 calc R . .
H7C2 H -0.3227 0.2168 -0.2781 0.052 Uiso 1 1 calc R . .
H7C3 H -0.2435 0.1033 -0.1998 0.052 Uiso 1 1 calc R . .
C7B C -0.4749(4) 0.3153(4) -0.1507(3) 0.0468(11) Uani 1 1 d . . .
H7B1 H -0.5400 0.3174 -0.1037 0.070 Uiso 1 1 calc R . .
H7B2 H -0.4977 0.3558 -0.2174 0.070 Uiso 1 1 calc R . .
H7B3 H -0.4383 0.3540 -0.1401 0.070 Uiso 1 1 calc R . .
C7A C -0.4474(4) 0.1161(4) -0.1383(4) 0.0493(11) Uani 1 1 d . . .
H7A1 H -0.3929 0.0350 -0.1240 0.074 Uiso 1 1 calc R . .
H7A2 H -0.4724 0.1467 -0.2031 0.074 Uiso 1 1 calc R . .
H7A3 H -0.5106 0.1194 -0.0889 0.074 Uiso 1 1 calc R . .
C8 C -0.3071(3) -0.0694(4) 0.3872(3) 0.0334(8) Uani 1 1 d . . .
C8C C -0.3556(3) -0.1587(4) 0.4227(3) 0.0394(9) Uani 1 1 d . . .
H8C1 H -0.4307 -0.1199 0.4030 0.059 Uiso 1 1 calc R . .
H8C2 H -0.3576 -0.1947 0.4942 0.059 Uiso 1 1 calc R . .
H8C3 H -0.3098 -0.2189 0.3940 0.059 Uiso 1 1 calc R . .
C8B C -0.3788(4) 0.0322(4) 0.4239(3) 0.0422(10) Uani 1 1 d . . .
H8B1 H -0.3444 0.0873 0.3991 0.063 Uiso 1 1 calc R . .
H8B2 H -0.3855 0.0021 0.4956 0.063 Uiso 1 1 calc R . .
H8B3 H -0.4522 0.0720 0.4005 0.063 Uiso 1 1 calc R . .
C8A C -0.1930(3) -0.1282(4) 0.4221(3) 0.0382(9) Uani 1 1 d . . .
H8A1 H -0.1448 -0.1897 0.3951 0.057 Uiso 1 1 calc R . .
H8A2 H -0.1981 -0.1626 0.4937 0.057 Uiso 1 1 calc R . .
H8A3 H -0.1623 -0.0704 0.4000 0.057 Uiso 1 1 calc R . .
C10 C 0.1038(3) 0.1982(3) 0.0577(3) 0.0269(7) Uani 1 1 d . . .
C11 C 0.1220(4) 0.2855(4) -0.0259(3) 0.0382(9) Uani 1 1 d . . .
C12 C 0.1524(5) 0.3633(5) -0.0206(3) 0.0550(13) Uani 1 1 d . . .
H12 H 0.1639 0.4227 -0.0784 0.066 Uiso 1 1 calc R . .
C13 C 0.1659(4) 0.3538(4) 0.0695(3) 0.0421(10) Uani 1 1 d . . .
H13 H 0.1864 0.4075 0.0735 0.051 Uiso 1 1 calc R . .
C14 C 0.1501(3) 0.2686(3) 0.1530(3) 0.0323(8) Uani 1 1 d . . .
H14 H 0.1602 0.2631 0.2145 0.039 Uiso 1 1 calc R . .
C15 C 0.1194(3) 0.1898(3) 0.1484(3) 0.0269(7) Uani 1 1 d . . .
C16 C 0.1316(3) 0.3539(3) -0.2077(3) 0.0321(8) Uani 1 1 d . . .
C16C C 0.1052(3) 0.3077(3) -0.2674(3) 0.0347(9) Uani 1 1 d . . .
H16A H 0.1505 0.2236 -0.2495 0.052 Uiso 1 1 calc R . .
H16B H 0.1212 0.3473 -0.3371 0.052 Uiso 1 1 calc R . .
H16C H 0.0270 0.3223 -0.2541 0.052 Uiso 1 1 calc R . .
C16B C 0.0577(4) 0.4820(4) -0.2303(4) 0.0559(13) Uani 1 1 d . . .
H16D H -0.0197 0.4930 -0.2153 0.084 Uiso 1 1 calc R . .
H16E H 0.0705 0.5254 -0.2998 0.084 Uiso 1 1 calc R . .
H16F H 0.0742 0.5107 -0.1905 0.084 Uiso 1 1 calc R . .
C16A C 0.2527(4) 0.3277(5) -0.2248(5) 0.0641(15) Uani 1 1 d . . .
H16G H 0.2690 0.3592 -0.1873 0.096 Uiso 1 1 calc R . .
H16H H 0.2718 0.3637 -0.2946 0.096 Uiso 1 1 calc R . .
H16I H 0.2960 0.2430 -0.2037 0.096 Uiso 1 1 calc R . .
C17 C 0.1118(3) 0.0750(4) 0.3280(3) 0.0326(8) Uani 1 1 d . . .
C17C C 0.0292(3) 0.1752(4) 0.3631(3) 0.0384(9) Uani 1 1 d . . .
H17A H 0.0492 0.2419 0.3294 0.058 Uiso 1 1 calc R . .
H17B H 0.0305 0.1498 0.4337 0.058 Uiso 1 1 calc R . .
H17C H -0.0450 0.1981 0.3485 0.058 Uiso 1 1 calc R . .
C17B C 0.2298(3) 0.0385(4) 0.3442(3) 0.0423(10) Uani 1 1 d . . .
H17D H 0.2809 -0.0139 0.3090 0.063 Uiso 1 1 calc R . .
H17E H 0.2396 -0.0020 0.4143 0.063 Uiso 1 1 calc R . .
H17F H 0.2449 0.1079 0.3199 0.063 Uiso 1 1 calc R . .
C17A C 0.0825(4) -0.0305(4) 0.3820(3) 0.0392(9) Uani 1 1 d . . .
H17G H 0.0074 -0.0083 0.3702 0.059 Uiso 1 1 calc R . .
H17H H 0.0870 -0.0568 0.4523 0.059 Uiso 1 1 calc R . .
H17I H 0.1345 -0.0938 0.3580 0.059 Uiso 1 1 calc R . .
C20 C 0.2154(3) -0.3430(3) 0.0789(3) 0.0287(8) Uani 1 1 d . . .
C21 C 0.2717(3) -0.3738(3) -0.0032(3) 0.0319(8) Uani 1 1 d . . .
C22 C 0.3533(3) -0.4855(4) 0.0081(3) 0.0408(10) Uani 1 1 d . . .
H22 H 0.3937 -0.5051 -0.0476 0.049 Uiso 1 1 calc R . .
C23 C 0.3749(3) -0.5668(4) 0.0999(4) 0.0436(11) Uani 1 1 d . . .
H23 H 0.4294 -0.6436 0.1073 0.052 Uiso 1 1 calc R . .
C24 C 0.3191(3) -0.5397(4) 0.1821(3) 0.0417(10) Uani 1 1 d . . .
H24 H 0.3342 -0.5981 0.2453 0.050 Uiso 1 1 calc R . .
C25 C 0.2405(3) -0.4264(3) 0.1722(3) 0.0326(8) Uani 1 1 d . . .
C26 C 0.2019(4) -0.4562(4) 0.3508(3) 0.0431(10) Uani 1 1 d . . .
C26C C 0.1629(4) -0.5542(4) 0.3884(4) 0.0549(12) Uani 1 1 d . . .
H26A H 0.0856 -0.5209 0.3758 0.082 Uiso 1 1 calc R . .
H26B H 0.1696 -0.5949 0.4589 0.082 Uiso 1 1 calc R . .
H26C H 0.2085 -0.6096 0.3547 0.082 Uiso 1 1 calc R . .
C26B C 0.3208(4) -0.5031(4) 0.3710(3) 0.0505(12) Uani 1 1 d . . .
H26D H 0.3669 -0.5690 0.3487 0.076 Uiso 1 1 calc R . .
H26E H 0.3247 -0.5292 0.4414 0.076 Uiso 1 1 calc R . .
H26F H 0.3475 -0.4414 0.3359 0.076 Uiso 1 1 calc R . .
C26A C 0.1278(4) -0.3681(4) 0.4000(3) 0.0512(12) Uani 1 1 d . . .
H26G H 0.1524 -0.3052 0.3761 0.077 Uiso 1 1 calc R . .
H26H H 0.1315 -0.4067 0.4709 0.077 Uiso 1 1 calc R . .
H26I H 0.0516 -0.3355 0.3847 0.077 Uiso 1 1 calc R . .
C27 C 0.2637(3) -0.2990(3) -0.1834(3) 0.0319(8) Uani 1 1 d . . .
C27C C 0.3840(3) -0.3239(4) -0.2213(3) 0.0449(10) Uani 1 1 d . . .
H27A H 0.4028 -0.2661 -0.2186 0.067 Uiso 1 1 calc R . .
H27B H 0.3954 -0.3195 -0.2891 0.067 Uiso 1 1 calc R . .
H27C H 0.4314 -0.4022 -0.1807 0.067 Uiso 1 1 calc R . .
C27B C 0.1902(3) -0.1786(3) -0.2476(3) 0.0326(8) Uani 1 1 d . . .
H27D H 0.1127 -0.1633 -0.2240 0.049 Uiso 1 1 calc R . .
H27E H 0.2032 -0.1751 -0.3152 0.049 Uiso 1 1 calc R . .
H27F H 0.2075 -0.1197 -0.2448 0.049 Uiso 1 1 calc R . .
C27A C 0.2275(4) -0.3888(4) -0.1775(4) 0.0453(10) Uani 1 1 d . . .
H27G H 0.2752 -0.4666 -0.1365 0.068 Uiso 1 1 calc R . .
H27H H 0.2330 -0.3879 -0.2433 0.068 Uiso 1 1 calc R . .
H27I H 0.1509 -0.3699 -0.1489 0.068 Uiso 1 1 calc R . .
O10 O 0.5000 -0.5000 0.5000 0.099(2) Uiso 1 2 d S . .
C100 C 0.4724(14) -0.3965(15) 0.4644(13) 0.110(5) Uiso 0.50 1 d P A 1
H10A H 0.4639 -0.3686 0.3940 0.132 Uiso 0.50 1 calc PR A 1
H10B H 0.5296 -0.3771 0.4705 0.132 Uiso 0.50 1 calc PR A 1
C102 C 0.3479(13) -0.3285(16) 0.5242(13) 0.098(5) Uiso 0.50 1 d P A 1
H10A' H 0.2906 -0.2802 0.4783 0.148 Uiso 0.50 1 calc PR A 1
H10B' H 0.3561 -0.2792 0.5492 0.148 Uiso 0.50 1 calc PR A 1
H10C H 0.3268 -0.3878 0.5788 0.148 Uiso 0.50 1 calc PR A 1
C101 C 0.4029(12) -0.4246(13) 0.5497(11) 0.086(4) Uiso 0.50 1 d P A 2
H10D' H 0.4126 -0.4516 0.6197 0.103 Uiso 0.50 1 calc PR A 2
H10E H 0.3334 -0.4250 0.5444 0.103 Uiso 0.50 1 calc PR A 2
C103 C 0.4023(14) -0.3025(14) 0.4938(12) 0.098(5) Uiso 0.50 1 d P A 2
H10D H 0.4505 -0.2933 0.5230 0.147 Uiso 0.50 1 calc PR A 2
H10E' H 0.3269 -0.2432 0.4974 0.147 Uiso 0.50 1 calc PR A 2
H10F H 0.4291 -0.2933 0.4252 0.147 Uiso 0.50 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.01895(18) 0.02255(19) 0.0252(2) -0.00923(16) -0.00017(15) -0.00840(15)
Ge2 0.02172(18) 0.02124(19) 0.0249(2) -0.00830(16) -0.00169(15) -0.00941(15)
Ge3 0.02117(19) 0.02008(19) 0.0262(2) -0.00779(16) -0.00230(15) -0.00710(15)
Ge4 0.02322(19) 0.0235(2) 0.0234(2) -0.00769(16) -0.00172(15) -0.00987(16)
O1 0.0234(13) 0.0506(18) 0.0303(14) -0.0083(13) -0.0078(11) -0.0107(12)
O2 0.0254(13) 0.0423(16) 0.0258(13) -0.0121(12) 0.0052(10) -0.0153(12)
O3 0.119(3) 0.064(2) 0.0235(14) 0.0006(14) -0.0119(17) -0.074(2)
O4 0.0462(16) 0.0378(15) 0.0252(13) -0.0095(12) -0.0039(12) -0.0260(13)
O5 0.0406(16) 0.0263(14) 0.0312(14) -0.0015(12) -0.0118(12) -0.0069(12)
O6 0.0422(16) 0.0294(14) 0.0336(15) -0.0158(12) -0.0010(12) -0.0051(12)
C1 0.0186(16) 0.0253(17) 0.0335(19) -0.0139(15) 0.0023(14) -0.0105(14)
C2 0.0233(17) 0.0264(18) 0.0332(19) -0.0088(16) -0.0034(15) -0.0087(15)
C3 0.0240(18) 0.034(2) 0.044(2) -0.0152(18) -0.0041(17) -0.0079(16)
C4 0.0215(18) 0.034(2) 0.047(2) -0.0146(19) 0.0023(16) -0.0116(16)
C5 0.0278(19) 0.037(2) 0.037(2) -0.0137(18) 0.0058(16) -0.0138(17)
C6 0.0263(18) 0.0274(19) 0.034(2) -0.0138(16) 0.0020(15) -0.0116(15)
C7 0.0276(18) 0.0290(19) 0.033(2) -0.0097(16) -0.0124(15) -0.0057(15)
C7C 0.0297(19) 0.038(2) 0.035(2) -0.0150(18) -0.0074(16) -0.0084(17)
C7B 0.040(2) 0.028(2) 0.053(3) -0.012(2) -0.003(2) -0.0027(18)
C7A 0.048(3) 0.056(3) 0.061(3) -0.028(3) -0.005(2) -0.027(2)
C8 0.036(2) 0.038(2) 0.0272(19) -0.0122(17) 0.0071(16) -0.0206(17)
C8C 0.038(2) 0.037(2) 0.036(2) -0.0103(19) 0.0042(18) -0.0176(18)
C8B 0.046(2) 0.046(3) 0.037(2) -0.018(2) 0.0109(19) -0.026(2)
C8A 0.044(2) 0.042(2) 0.0268(19) -0.0111(18) -0.0010(17) -0.0188(19)
C10 0.0267(18) 0.0257(18) 0.0297(19) -0.0090(15) -0.0038(15) -0.0120(15)
C11 0.061(3) 0.039(2) 0.0257(19) -0.0042(17) -0.0064(18) -0.034(2)
C12 0.098(4) 0.062(3) 0.031(2) -0.005(2) -0.005(2) -0.062(3)
C13 0.061(3) 0.045(2) 0.039(2) -0.016(2) -0.002(2) -0.036(2)
C14 0.037(2) 0.040(2) 0.0290(19) -0.0163(17) -0.0012(16) -0.0207(18)
C15 0.0238(17) 0.0317(19) 0.0286(18) -0.0137(16) 0.0004(14) -0.0131(15)
C16 0.040(2) 0.033(2) 0.0265(18) -0.0063(16) -0.0027(16) -0.0210(17)
C16C 0.042(2) 0.033(2) 0.0290(19) -0.0081(17) -0.0049(17) -0.0170(18)
C16B 0.067(3) 0.034(2) 0.071(3) -0.021(2) -0.025(3) -0.012(2)
C16A 0.041(3) 0.083(4) 0.090(4) -0.049(4) -0.002(3) -0.028(3)
C17 0.038(2) 0.038(2) 0.0249(18) -0.0119(16) -0.0021(16) -0.0171(17)
C17C 0.040(2) 0.043(2) 0.034(2) -0.0175(19) 0.0027(18) -0.0185(19)
C17B 0.041(2) 0.049(3) 0.037(2) -0.016(2) -0.0080(19) -0.016(2)
C17A 0.044(2) 0.042(2) 0.029(2) -0.0099(18) -0.0008(18) -0.0206(19)
C20 0.0245(17) 0.0190(17) 0.040(2) -0.0083(16) -0.0097(15) -0.0056(14)
C21 0.0299(19) 0.0242(18) 0.041(2) -0.0135(17) -0.0046(16) -0.0087(15)
C22 0.036(2) 0.029(2) 0.054(3) -0.019(2) -0.0113(19) -0.0024(17)
C23 0.037(2) 0.025(2) 0.068(3) -0.022(2) -0.025(2) 0.0030(17)
C24 0.042(2) 0.029(2) 0.050(3) -0.0078(19) -0.022(2) -0.0074(18)
C25 0.0280(19) 0.0257(19) 0.046(2) -0.0099(17) -0.0107(17) -0.0108(15)
C26 0.044(2) 0.039(2) 0.035(2) 0.0009(19) -0.0133(19) -0.0160(19)
C26C 0.053(3) 0.044(3) 0.053(3) 0.008(2) -0.020(2) -0.023(2)
C26B 0.045(3) 0.049(3) 0.048(3) -0.008(2) -0.023(2) -0.011(2)
C26A 0.054(3) 0.052(3) 0.032(2) -0.008(2) -0.010(2) -0.013(2)
C27 0.0307(19) 0.033(2) 0.038(2) -0.0204(18) 0.0027(16) -0.0142(16)
C27C 0.029(2) 0.050(3) 0.057(3) -0.027(2) 0.0036(19) -0.0144(19)
C27B 0.0276(18) 0.032(2) 0.040(2) -0.0180(18) 0.0015(16) -0.0121(16)
C27A 0.046(2) 0.037(2) 0.062(3) -0.017(2) -0.012(2) -0.021(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 1.978(3) . ?
Ge1 Ge2 2.4913(10) 2 ?
Ge1 Ge3 2.4954(11) 2 ?
Ge1 Ge4 2.5159(11) . ?
Ge2 C10 1.978(4) . ?
Ge2 Ge1 2.4913(10) 2 ?
Ge2 Ge3 2.4937(11) 2 ?
Ge2 Ge4 2.5292(11) . ?
Ge3 C20 1.974(4) . ?
Ge3 Ge2 2.4937(11) 2 ?
Ge3 Ge1 2.4954(11) 2 ?
Ge3 Ge4 2.5033(11) . ?
O1 C2 1.364(5) . ?
O1 C7 1.448(4) . ?
O2 C6 1.383(4) . ?
O2 C8 1.452(4) . ?
O3 C11 1.371(5) . ?
O3 C16 1.440(5) . ?
O4 C15 1.374(5) . ?
O4 C17 1.456(4) . ?
O5 C25 1.378(5) . ?
O5 C26 1.449(5) . ?
O6 C21 1.365(5) . ?
O6 C27 1.448(4) . ?
C1 C6 1.385(5) . ?
C1 C2 1.403(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.370(6) . ?
C4 C5 1.373(6) . ?
C5 C6 1.395(5) . ?
C7 C7C 1.517(5) . ?
C7 C7A 1.517(6) . ?
C7 C7B 1.522(5) . ?
C8 C8A 1.518(6) . ?
C8 C8C 1.521(6) . ?
C8 C8B 1.533(5) . ?
C10 C11 1.393(5) . ?
C10 C15 1.406(5) . ?
C11 C12 1.378(6) . ?
C12 C13 1.380(6) . ?
C13 C14 1.365(6) . ?
C14 C15 1.391(5) . ?
C16 C16A 1.506(6) . ?
C16 C16B 1.510(6) . ?
C16 C16C 1.518(5) . ?
C17 C17B 1.520(5) . ?
C17 C17C 1.528(5) . ?
C17 C17A 1.531(6) . ?
C20 C25 1.396(5) . ?
C20 C21 1.401(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.365(6) . ?
C23 C24 1.381(6) . ?
C24 C25 1.397(5) . ?
C26 C26A 1.516(6) . ?
C26 C26B 1.521(6) . ?
C26 C26C 1.534(6) . ?
C27 C27B 1.520(6) . ?
C27 C27A 1.522(5) . ?
C27 C27C 1.522(5) . ?
O10 C100 1.199(18) . ?
O10 C100 1.199(18) 2_646 ?
O10 C101 1.506(14) 2_646 ?
O10 C101 1.506(14) . ?
C100 C102 1.74(2) . ?
C101 C103 1.54(2) . ?

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 Ge2 123.45(10) . 2 ?
C1 Ge1 Ge3 120.04(11) . 2 ?
Ge2 Ge1 Ge3 88.82(3) 2 2 ?
C1 Ge1 Ge4 130.09(11) . . ?
Ge2 Ge1 Ge4 92.57(3) 2 . ?
Ge3 Ge1 Ge4 90.80(4) 2 . ?
C10 Ge2 Ge1 124.21(10) . 2 ?
C10 Ge2 Ge3 120.76(11) . 2 ?
Ge1 Ge2 Ge3 87.68(3) 2 2 ?
C10 Ge2 Ge4 130.43(11) . . ?
Ge1 Ge2 Ge4 91.43(3) 2 . ?
Ge3 Ge2 Ge4 90.53(4) 2 . ?
C20 Ge3 Ge2 122.01(11) . 2 ?
C20 Ge3 Ge1 119.19(12) . 2 ?
Ge2 Ge3 Ge1 89.97(4) 2 2 ?
C20 Ge3 Ge4 130.55(12) . . ?
Ge2 Ge3 Ge4 92.82(3) 2 . ?
Ge1 Ge3 Ge4 91.94(3) 2 . ?
Ge3 Ge4 Ge1 86.93(3) . . ?
Ge3 Ge4 Ge2 87.80(3) . . ?
Ge1 Ge4 Ge2 88.70(4) . . ?
C2 O1 C7 126.1(3) . . ?
C6 O2 C8 125.1(3) . . ?
C11 O3 C16 125.2(3) . . ?
C15 O4 C17 124.3(3) . . ?
C25 O5 C26 125.1(3) . . ?
C21 O6 C27 124.8(3) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 Ge1 125.6(3) . . ?
C2 C1 Ge1 115.8(3) . . ?
O1 C2 C3 125.5(3) . . ?
O1 C2 C1 113.3(3) . . ?
C3 C2 C1 121.1(3) . . ?
C4 C3 C2 118.3(4) . . ?
C3 C4 C5 122.5(4) . . ?
C4 C5 C6 118.9(4) . . ?
O2 C6 C1 115.0(3) . . ?
O2 C6 C5 124.4(3) . . ?
C1 C6 C5 120.6(4) . . ?
O1 C7 C7C 101.4(3) . . ?
O1 C7 C7A 110.3(3) . . ?
C7C C7 C7A 109.7(3) . . ?
O1 C7 C7B 110.4(3) . . ?
C7C C7 C7B 110.1(3) . . ?
C7A C7 C7B 114.1(4) . . ?
O2 C8 C8A 102.1(3) . . ?
O2 C8 C8C 111.9(3) . . ?
C8A C8 C8C 109.5(3) . . ?
O2 C8 C8B 111.6(3) . . ?
C8A C8 C8B 108.7(3) . . ?
C8C C8 C8B 112.4(3) . . ?
C11 C10 C15 118.0(3) . . ?
C11 C10 Ge2 116.9(3) . . ?
C15 C10 Ge2 125.1(3) . . ?
O3 C11 C12 125.4(4) . . ?
O3 C11 C10 113.0(3) . . ?
C12 C11 C10 121.6(4) . . ?
C11 C12 C13 119.2(4) . . ?
C14 C13 C12 121.1(4) . . ?
C13 C14 C15 120.1(4) . . ?
O4 C15 C14 125.6(3) . . ?
O4 C15 C10 114.4(3) . . ?
C14 C15 C10 120.1(3) . . ?
O3 C16 C16A 111.6(4) . . ?
O3 C16 C16B 110.5(4) . . ?
C16A C16 C16B 113.4(4) . . ?
O3 C16 C16C 101.0(3) . . ?
C16A C16 C16C 109.7(3) . . ?
C16B C16 C16C 110.0(3) . . ?
O4 C17 C17B 112.0(3) . . ?
O4 C17 C17C 111.8(3) . . ?
C17B C17 C17C 112.3(3) . . ?
O4 C17 C17A 101.5(3) . . ?
C17B C17 C17A 109.0(3) . . ?
C17C C17 C17A 109.7(3) . . ?
C25 C20 C21 119.3(3) . . ?
C25 C20 Ge3 125.0(3) . . ?
C21 C20 Ge3 115.7(3) . . ?
O6 C21 C22 125.9(4) . . ?
O6 C21 C20 113.8(3) . . ?
C22 C21 C20 120.4(4) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C23 C24 121.4(4) . . ?
C23 C24 C25 119.8(4) . . ?
O5 C25 C20 115.5(3) . . ?
O5 C25 C24 125.1(4) . . ?
C20 C25 C24 119.4(4) . . ?
O5 C26 C26A 102.7(3) . . ?
O5 C26 C26B 113.2(4) . . ?
C26A C26 C26B 109.5(4) . . ?
O5 C26 C26C 110.4(4) . . ?
C26A C26 C26C 109.2(4) . . ?
C26B C26 C26C 111.5(4) . . ?
O6 C27 C27B 101.5(3) . . ?
O6 C27 C27A 110.8(3) . . ?
C27B C27 C27A 109.5(3) . . ?
O6 C27 C27C 110.7(3) . . ?
C27B C27 C27C 109.5(3) . . ?
C27A C27 C27C 114.1(3) . . ?
C100 O10 C100 180.0(10) . 2_646 ?
C100 O10 C101 118.2(9) . 2_646 ?
C100 O10 C101 61.8(9) 2_646 2_646 ?
C100 O10 C101 61.8(9) . . ?
C100 O10 C101 118.2(9) 2_646 . ?
C101 O10 C101 180.0(10) 2_646 . ?
O10 C100 C102 109.2(14) . . ?
O10 C101 C103 103.7(11) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.14
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.080

data_fh2p
_database_code_depnum_ccdc_archive 'CCDC 255632'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H63 Br Ge O6'
_chemical_formula_weight         816.42

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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.042(2)
_cell_length_b                   12.137(2)
_cell_length_c                   17.962(4)
_cell_angle_alpha                90.49(3)
_cell_angle_beta                 90.97(3)
_cell_angle_gamma                107.26(3)
_cell_volume                     2090.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    51234
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      27.06

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_type   numeric
_exptl_absorpt_correction_T_min  0.3711
_exptl_absorpt_correction_T_max  0.6492
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22843
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.06
_reflns_number_total             8495
_reflns_number_gt                7861
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+2.2864P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8495
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.21400(2) 0.173978(19) 0.260194(12) 0.01852(7) Uani 1 1 d . . .
Br1 Br -0.01544(2) 0.19107(2) 0.267228(13) 0.02907(8) Uani 1 1 d . . .
O1 O 0.2860(2) -0.04855(15) 0.30155(9) 0.0280(4) Uani 1 1 d . . .
O2 O 0.1827(2) 0.26650(14) 0.40508(9) 0.0280(4) Uani 1 1 d . . .
O3 O 0.02085(18) -0.05645(16) 0.22255(9) 0.0285(4) Uani 1 1 d . . .
O4 O 0.40891(18) 0.21128(15) 0.12351(9) 0.0294(4) Uani 1 1 d . . .
O5 O 0.48368(17) 0.31756(16) 0.35591(9) 0.0259(4) Uani 1 1 d . . .
O6 O 0.19839(18) 0.35064(15) 0.14942(9) 0.0270(4) Uani 1 1 d . . .
C1 C 0.2268(2) 0.10375(19) 0.35675(12) 0.0209(4) Uani 1 1 d . . .
C2 C 0.2524(3) -0.0029(2) 0.36549(13) 0.0249(5) Uani 1 1 d . . .
C3 C 0.2450(3) -0.0522(2) 0.43570(15) 0.0363(6) Uani 1 1 d . . .
H3 H 0.2610 -0.1250 0.4418 0.044 Uiso 1 1 calc R . .
C4 C 0.2144(4) 0.0056(3) 0.49594(15) 0.0427(7) Uani 1 1 d . . .
H4 H 0.2072 -0.0293 0.5434 0.051 Uiso 1 1 calc R . .
C5 C 0.1936(4) 0.1129(2) 0.48998(14) 0.0387(7) Uani 1 1 d . . .
H5 H 0.1751 0.1522 0.5327 0.046 Uiso 1 1 calc R . .
C6 C 0.2006(3) 0.1618(2) 0.41983(13) 0.0258(5) Uani 1 1 d . . .
C7 C 0.1817(3) 0.3546(2) 0.45995(13) 0.0283(5) Uani 1 1 d . . .
C7C C 0.1830(3) 0.4567(2) 0.41146(16) 0.0356(6) Uani 1 1 d . . .
H7C1 H 0.2679 0.4778 0.3820 0.053 Uiso 1 1 calc R . .
H7C2 H 0.1811 0.5224 0.4431 0.053 Uiso 1 1 calc R . .
H7C3 H 0.1010 0.4359 0.3780 0.053 Uiso 1 1 calc R . .
C7B C 0.0481(3) 0.3209(3) 0.50425(17) 0.0415(7) Uani 1 1 d . . .
H7B1 H -0.0325 0.2959 0.4699 0.062 Uiso 1 1 calc R . .
H7B2 H 0.0419 0.3874 0.5337 0.062 Uiso 1 1 calc R . .
H7B3 H 0.0488 0.2575 0.5376 0.062 Uiso 1 1 calc R . .
C7A C 0.3128(4) 0.3831(3) 0.50876(17) 0.0438(7) Uani 1 1 d . . .
H7A1 H 0.3035 0.3229 0.5460 0.066 Uiso 1 1 calc R . .
H7A2 H 0.3258 0.4576 0.5340 0.066 Uiso 1 1 calc R . .
H7A3 H 0.3935 0.3873 0.4778 0.066 Uiso 1 1 calc R . .
C8 C 0.3348(3) -0.1499(2) 0.29692(15) 0.0313(5) Uani 1 1 d . . .
C8C C 0.4698(3) -0.1329(3) 0.34178(19) 0.0433(7) Uani 1 1 d . . .
H8C1 H 0.5416 -0.0656 0.3233 0.065 Uiso 1 1 calc R . .
H8C2 H 0.5012 -0.2017 0.3365 0.065 Uiso 1 1 calc R . .
H8C3 H 0.4536 -0.1205 0.3944 0.065 Uiso 1 1 calc R . .
C8B C 0.3630(4) -0.1536(3) 0.21423(16) 0.0426(7) Uani 1 1 d . . .
H8B1 H 0.2755 -0.1662 0.1858 0.064 Uiso 1 1 calc R . .
H8B2 H 0.4024 -0.2168 0.2038 0.064 Uiso 1 1 calc R . .
H8B3 H 0.4292 -0.0803 0.1998 0.064 Uiso 1 1 calc R . .
C8A C 0.2229(4) -0.2591(2) 0.3187(2) 0.0455(7) Uani 1 1 d . . .
H8A1 H 0.2160 -0.2619 0.3731 0.068 Uiso 1 1 calc R . .
H8A2 H 0.2475 -0.3267 0.3005 0.068 Uiso 1 1 calc R . .
H8A3 H 0.1330 -0.2590 0.2966 0.068 Uiso 1 1 calc R . .
C10 C 0.2044(2) 0.08159(19) 0.16873(12) 0.0205(4) Uani 1 1 d . . .
C11 C 0.0936(2) -0.0203(2) 0.15948(13) 0.0249(5) Uani 1 1 d . . .
C12 C 0.0674(3) -0.0789(2) 0.09159(15) 0.0347(6) Uani 1 1 d . . .
H12 H -0.0105 -0.1458 0.0853 0.042 Uiso 1 1 calc R . .
C13 C 0.1555(3) -0.0389(3) 0.03367(15) 0.0367(6) Uani 1 1 d . . .
H13 H 0.1367 -0.0779 -0.0131 0.044 Uiso 1 1 calc R . .
C14 C 0.2709(3) 0.0569(2) 0.04197(14) 0.0313(5) Uani 1 1 d . . .
H14 H 0.3325 0.0816 0.0018 0.038 Uiso 1 1 calc R . .
C15 C 0.2964(2) 0.1171(2) 0.10959(13) 0.0239(5) Uani 1 1 d . . .
C16C C -0.2206(3) -0.0962(3) 0.17749(17) 0.0419(7) Uani 1 1 d . . .
H16A H -0.2165 -0.0179 0.1935 0.063 Uiso 1 1 calc R . .
H16B H -0.3153 -0.1478 0.1838 0.063 Uiso 1 1 calc R . .
H16C H -0.1957 -0.0958 0.1249 0.063 Uiso 1 1 calc R . .
C16 C -0.1188(3) -0.1382(3) 0.22420(15) 0.0344(6) Uani 1 1 d . . .
C16B C -0.1499(3) -0.1350(3) 0.30647(16) 0.0428(7) Uani 1 1 d . . .
H16D H -0.0776 -0.1555 0.3357 0.064 Uiso 1 1 calc R . .
H16E H -0.2410 -0.1903 0.3161 0.064 Uiso 1 1 calc R . .
H16F H -0.1511 -0.0572 0.3207 0.064 Uiso 1 1 calc R . .
C16A C -0.1202(4) -0.2611(3) 0.2013(2) 0.0515(8) Uani 1 1 d . . .
H16G H -0.1304 -0.2700 0.1471 0.077 Uiso 1 1 calc R . .
H16H H -0.1986 -0.3174 0.2248 0.077 Uiso 1 1 calc R . .
H16I H -0.0325 -0.2742 0.2176 0.077 Uiso 1 1 calc R . .
C17 C 0.5122(3) 0.2646(2) 0.06812(15) 0.0338(6) Uani 1 1 d . . .
C17C C 0.5957(3) 0.1853(3) 0.0453(2) 0.0556(9) Uani 1 1 d . . .
H17A H 0.6207 0.1484 0.0895 0.083 Uiso 1 1 calc R . .
H17B H 0.6809 0.2301 0.0209 0.083 Uiso 1 1 calc R . .
H17C H 0.5399 0.1260 0.0107 0.083 Uiso 1 1 calc R . .
C17B C 0.6069(4) 0.3666(3) 0.11033(19) 0.0517(9) Uani 1 1 d . . .
H17D H 0.5526 0.4167 0.1275 0.078 Uiso 1 1 calc R . .
H17E H 0.6806 0.4100 0.0776 0.078 Uiso 1 1 calc R . .
H17F H 0.6489 0.3394 0.1534 0.078 Uiso 1 1 calc R . .
C17A C 0.4440(4) 0.3076(3) 0.0024(2) 0.0538(9) Uani 1 1 d . . .
H17G H 0.4058 0.2440 -0.0333 0.081 Uiso 1 1 calc R . .
H17H H 0.5138 0.3701 -0.0221 0.081 Uiso 1 1 calc R . .
H17I H 0.3686 0.3363 0.0203 0.081 Uiso 1 1 calc R . .
C20 C 0.3357(2) 0.3339(2) 0.25278(12) 0.0210(4) Uani 1 1 d . . .
C21 C 0.4500(2) 0.3823(2) 0.30031(12) 0.0228(4) Uani 1 1 d . . .
C22 C 0.5225(3) 0.4995(2) 0.29813(14) 0.0290(5) Uani 1 1 d . . .
H22 H 0.5986 0.5317 0.3316 0.035 Uiso 1 1 calc R . .
C23 C 0.4827(3) 0.5684(2) 0.24692(16) 0.0333(5) Uani 1 1 d . . .
H23 H 0.5315 0.6484 0.2456 0.040 Uiso 1 1 calc R . .
C24 C 0.3726(3) 0.5224(2) 0.19743(15) 0.0317(5) Uani 1 1 d . . .
H24 H 0.3467 0.5706 0.1622 0.038 Uiso 1 1 calc R . .
C25 C 0.3002(2) 0.4058(2) 0.19936(13) 0.0240(5) Uani 1 1 d . . .
C26 C 0.1050(3) 0.4043(2) 0.11115(15) 0.0327(6) Uani 1 1 d . . .
C26C C -0.0008(3) 0.3010(3) 0.07573(16) 0.0407(7) Uani 1 1 d . . .
H26A H 0.0473 0.2573 0.0458 0.061 Uiso 1 1 calc R . .
H26B H -0.0652 0.3271 0.0437 0.061 Uiso 1 1 calc R . .
H26C H -0.0533 0.2515 0.1147 0.061 Uiso 1 1 calc R . .
C26B C 0.1806(3) 0.4809(3) 0.04800(19) 0.0513(9) Uani 1 1 d . . .
H26D H 0.2377 0.5552 0.0687 0.077 Uiso 1 1 calc R . .
H26E H 0.1118 0.4938 0.0125 0.077 Uiso 1 1 calc R . .
H26F H 0.2406 0.4427 0.0225 0.077 Uiso 1 1 calc R . .
C26A C 0.0388(3) 0.4686(3) 0.1635(2) 0.0458(7) Uani 1 1 d . . .
H26G H 0.0025 0.4202 0.2063 0.069 Uiso 1 1 calc R . .
H26H H -0.0379 0.4879 0.1376 0.069 Uiso 1 1 calc R . .
H26I H 0.1085 0.5397 0.1807 0.069 Uiso 1 1 calc R . .
C27 C 0.6051(3) 0.2751(2) 0.34945(14) 0.0288(5) Uani 1 1 d . . .
C27C C 0.5788(3) 0.1866(2) 0.28623(16) 0.0331(5) Uani 1 1 d . . .
H27A H 0.4959 0.1223 0.2967 0.050 Uiso 1 1 calc R . .
H27B H 0.6597 0.1577 0.2817 0.050 Uiso 1 1 calc R . .
H27C H 0.5639 0.2228 0.2395 0.050 Uiso 1 1 calc R . .
C27B C 0.7395(3) 0.3713(3) 0.33725(17) 0.0358(6) Uani 1 1 d . . .
H27D H 0.7335 0.4077 0.2893 0.054 Uiso 1 1 calc R . .
H27E H 0.8183 0.3393 0.3372 0.054 Uiso 1 1 calc R . .
H27F H 0.7532 0.4291 0.3774 0.054 Uiso 1 1 calc R . .
C27A C 0.6093(3) 0.2190(3) 0.42428(17) 0.0447(7) Uani 1 1 d . . .
H27G H 0.6253 0.2776 0.4640 0.067 Uiso 1 1 calc R . .
H27H H 0.6850 0.1834 0.4252 0.067 Uiso 1 1 calc R . .
H27I H 0.5202 0.1597 0.4320 0.067 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.02036(13) 0.01964(12) 0.01713(11) 0.00103(8) -0.00049(8) 0.00840(10)
Br1 0.02429(13) 0.03378(14) 0.03222(13) 0.00327(10) 0.00291(9) 0.01314(11)
O1 0.0390(10) 0.0234(8) 0.0291(8) 0.0012(7) 0.0008(7) 0.0209(8)
O2 0.0468(11) 0.0212(8) 0.0199(7) -0.0014(6) -0.0007(7) 0.0163(8)
O3 0.0226(8) 0.0306(9) 0.0270(8) 0.0037(7) 0.0019(7) -0.0005(7)
O4 0.0258(9) 0.0299(9) 0.0261(8) -0.0021(7) 0.0070(7) -0.0019(8)
O5 0.0235(8) 0.0381(10) 0.0215(7) 0.0037(7) -0.0032(6) 0.0179(8)
O6 0.0292(9) 0.0265(8) 0.0263(8) 0.0022(7) -0.0112(7) 0.0101(8)
C1 0.0228(11) 0.0197(10) 0.0214(10) 0.0017(8) -0.0016(8) 0.0084(9)
C2 0.0287(12) 0.0226(11) 0.0264(11) 0.0033(9) -0.0012(9) 0.0125(10)
C3 0.0542(17) 0.0296(13) 0.0330(13) 0.0091(10) 0.0011(12) 0.0241(13)
C4 0.073(2) 0.0396(15) 0.0248(12) 0.0104(11) 0.0030(13) 0.0306(16)
C5 0.066(2) 0.0357(14) 0.0217(11) 0.0036(10) 0.0020(12) 0.0264(15)
C6 0.0355(13) 0.0244(11) 0.0215(10) 0.0017(9) -0.0014(9) 0.0150(10)
C7 0.0364(14) 0.0263(12) 0.0257(11) -0.0055(9) 0.0023(10) 0.0148(11)
C7C 0.0478(16) 0.0256(12) 0.0386(13) -0.0011(10) 0.0083(12) 0.0184(12)
C7B 0.0454(17) 0.0445(16) 0.0399(14) 0.0060(12) 0.0133(13) 0.0208(14)
C7A 0.0474(18) 0.0475(17) 0.0384(14) -0.0155(13) -0.0096(13) 0.0178(15)
C8 0.0366(14) 0.0237(12) 0.0404(13) -0.0006(10) -0.0019(11) 0.0194(11)
C8C 0.0403(16) 0.0421(16) 0.0560(17) 0.0005(13) -0.0082(14) 0.0256(14)
C8B 0.0579(19) 0.0409(16) 0.0418(15) -0.0031(12) 0.0035(14) 0.0344(15)
C8A 0.0497(18) 0.0249(13) 0.0624(19) 0.0010(13) 0.0001(15) 0.0119(13)
C10 0.0203(10) 0.0208(10) 0.0219(10) 0.0012(8) 0.0005(8) 0.0085(9)
C11 0.0213(11) 0.0259(11) 0.0269(11) 0.0007(9) 0.0013(9) 0.0063(10)
C12 0.0280(13) 0.0336(13) 0.0349(13) -0.0065(11) 0.0023(11) -0.0024(11)
C13 0.0344(14) 0.0406(15) 0.0294(12) -0.0121(11) 0.0015(11) 0.0026(13)
C14 0.0272(12) 0.0367(14) 0.0272(11) -0.0024(10) 0.0063(10) 0.0047(11)
C15 0.0212(11) 0.0249(11) 0.0259(11) 0.0002(9) 0.0018(9) 0.0071(9)
C16C 0.0265(13) 0.0537(18) 0.0401(15) 0.0041(13) -0.0038(12) 0.0039(13)
C16 0.0234(12) 0.0373(14) 0.0365(13) 0.0041(11) 0.0018(10) -0.0004(11)
C16B 0.0321(14) 0.0543(18) 0.0347(14) 0.0113(13) 0.0065(12) 0.0011(14)
C16A 0.0435(18) 0.0346(16) 0.069(2) 0.0015(15) 0.0031(16) -0.0002(14)
C17 0.0259(12) 0.0396(14) 0.0304(12) 0.0013(11) 0.0098(10) 0.0008(11)
C17C 0.0312(16) 0.059(2) 0.075(2) -0.0114(18) 0.0148(16) 0.0104(15)
C17B 0.0457(18) 0.0466(17) 0.0447(16) -0.0044(14) 0.0169(15) -0.0148(15)
C17A 0.0486(18) 0.057(2) 0.0490(18) 0.0221(16) 0.0063(15) 0.0046(17)
C20 0.0241(11) 0.0229(10) 0.0194(9) 0.0001(8) -0.0013(8) 0.0125(9)
C21 0.0235(11) 0.0287(11) 0.0206(10) -0.0011(9) -0.0017(8) 0.0145(10)
C22 0.0253(12) 0.0326(13) 0.0315(12) -0.0060(10) -0.0070(10) 0.0126(11)
C23 0.0341(14) 0.0218(12) 0.0445(14) -0.0008(10) -0.0054(11) 0.0095(11)
C24 0.0344(13) 0.0247(12) 0.0373(13) 0.0052(10) -0.0086(11) 0.0112(11)
C25 0.0251(11) 0.0239(11) 0.0250(10) 0.0012(9) -0.0043(9) 0.0107(10)
C26 0.0248(12) 0.0339(13) 0.0392(13) 0.0123(11) -0.0064(11) 0.0087(11)
C26C 0.0366(15) 0.0450(16) 0.0368(14) 0.0063(12) -0.0146(12) 0.0072(13)
C26B 0.0416(16) 0.057(2) 0.0493(17) 0.0292(16) -0.0095(14) 0.0056(16)
C26A 0.0401(16) 0.0415(16) 0.0613(19) 0.0036(14) -0.0067(14) 0.0206(14)
C27 0.0240(12) 0.0361(13) 0.0320(12) 0.0009(10) -0.0058(10) 0.0178(11)
C27C 0.0273(12) 0.0315(13) 0.0431(14) -0.0022(11) -0.0003(11) 0.0127(11)
C27B 0.0228(12) 0.0391(15) 0.0485(15) -0.0074(12) -0.0065(11) 0.0145(12)
C27A 0.0445(17) 0.058(2) 0.0395(15) 0.0124(14) -0.0103(13) 0.0284(16)

_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 1.958(2) . ?
Ge1 C10 1.966(2) . ?
Ge1 C20 1.970(2) . ?
Ge1 Br1 2.3791(6) . ?
O1 C2 1.362(3) . ?
O1 C8 1.455(3) . ?
O2 C6 1.363(3) . ?
O2 C7 1.451(3) . ?
O3 C11 1.362(3) . ?
O3 C16 1.459(3) . ?
O4 C15 1.366(3) . ?
O4 C17 1.460(3) . ?
O5 C21 1.375(3) . ?
O5 C27 1.464(3) . ?
O6 C25 1.361(3) . ?
O6 C26 1.457(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.402(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.373(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.391(3) . ?
C7 C7C 1.518(4) . ?
C7 C7A 1.518(4) . ?
C7 C7B 1.522(4) . ?
C8 C8B 1.519(4) . ?
C8 C8A 1.520(4) . ?
C8 C8C 1.525(4) . ?
C10 C11 1.403(3) . ?
C10 C15 1.404(3) . ?
C11 C12 1.388(4) . ?
C12 C13 1.373(4) . ?
C13 C14 1.381(4) . ?
C14 C15 1.392(3) . ?
C16C C16 1.515(4) . ?
C16 C16B 1.518(4) . ?
C16 C16A 1.540(4) . ?
C17 C17B 1.508(4) . ?
C17 C17C 1.510(4) . ?
C17 C17A 1.527(4) . ?
C20 C21 1.396(3) . ?
C20 C25 1.413(3) . ?
C21 C22 1.394(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.384(4) . ?
C24 C25 1.387(4) . ?
C26 C26A 1.501(4) . ?
C26 C26C 1.510(4) . ?
C26 C26B 1.535(4) . ?
C27 C27A 1.518(4) . ?
C27 C27B 1.521(4) . ?
C27 C27C 1.521(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ge1 C10 119.18(9) . . ?
C1 Ge1 C20 113.83(10) . . ?
C10 Ge1 C20 113.65(9) . . ?
C1 Ge1 Br1 99.63(7) . . ?
C10 Ge1 Br1 102.83(7) . . ?
C20 Ge1 Br1 104.67(7) . . ?
C2 O1 C8 125.27(19) . . ?
C6 O2 C7 125.78(18) . . ?
C11 O3 C16 124.7(2) . . ?
C15 O4 C17 124.07(19) . . ?
C21 O5 C27 120.52(17) . . ?
C25 O6 C26 124.6(2) . . ?
C6 C1 C2 118.9(2) . . ?
C6 C1 Ge1 116.95(16) . . ?
C2 C1 Ge1 124.01(17) . . ?
O1 C2 C3 125.5(2) . . ?
O1 C2 C1 114.38(19) . . ?
C3 C2 C1 120.1(2) . . ?
C4 C3 C2 119.2(2) . . ?
C3 C4 C5 122.4(2) . . ?
C4 C5 C6 118.3(2) . . ?
O2 C6 C5 125.2(2) . . ?
O2 C6 C1 113.85(19) . . ?
C5 C6 C1 121.0(2) . . ?
O2 C7 C7C 102.15(19) . . ?
O2 C7 C7A 110.5(2) . . ?
C7C C7 C7A 110.0(2) . . ?
O2 C7 C7B 111.3(2) . . ?
C7C C7 C7B 109.1(2) . . ?
C7A C7 C7B 113.2(2) . . ?
O1 C8 C8B 101.1(2) . . ?
O1 C8 C8A 112.0(2) . . ?
C8B C8 C8A 110.0(3) . . ?
O1 C8 C8C 111.5(2) . . ?
C8B C8 C8C 109.9(2) . . ?
C8A C8 C8C 111.9(2) . . ?
C11 C10 C15 118.2(2) . . ?
C11 C10 Ge1 118.38(16) . . ?
C15 C10 Ge1 123.20(18) . . ?
O3 C11 C12 124.6(2) . . ?
O3 C11 C10 114.2(2) . . ?
C12 C11 C10 121.1(2) . . ?
C13 C12 C11 119.1(2) . . ?
C12 C13 C14 121.5(2) . . ?
C13 C14 C15 119.6(2) . . ?
O4 C15 C14 123.8(2) . . ?
O4 C15 C10 116.0(2) . . ?
C14 C15 C10 120.2(2) . . ?
O3 C16 C16C 110.9(2) . . ?
O3 C16 C16B 100.8(2) . . ?
C16C C16 C16B 111.1(2) . . ?
O3 C16 C16A 112.2(2) . . ?
C16C C16 C16A 111.8(3) . . ?
C16B C16 C16A 109.5(3) . . ?
O4 C17 C17B 102.5(2) . . ?
O4 C17 C17C 111.5(2) . . ?
C17B C17 C17C 108.9(3) . . ?
O4 C17 C17A 110.8(2) . . ?
C17B C17 C17A 109.2(3) . . ?
C17C C17 C17A 113.4(3) . . ?
C21 C20 C25 118.1(2) . . ?
C21 C20 Ge1 123.71(17) . . ?
C25 C20 Ge1 118.11(17) . . ?
O5 C21 C22 118.3(2) . . ?
O5 C21 C20 120.2(2) . . ?
C22 C21 C20 121.1(2) . . ?
C23 C22 C21 119.4(2) . . ?
C22 C23 C24 120.8(2) . . ?
C23 C24 C25 119.9(2) . . ?
O6 C25 C24 124.4(2) . . ?
O6 C25 C20 115.0(2) . . ?
C24 C25 C20 120.5(2) . . ?
O6 C26 C26A 112.5(2) . . ?
O6 C26 C26C 101.7(2) . . ?
C26A C26 C26C 112.0(2) . . ?
O6 C26 C26B 110.6(2) . . ?
C26A C26 C26B 112.0(3) . . ?
C26C C26 C26B 107.4(2) . . ?
O5 C27 C27A 102.4(2) . . ?
O5 C27 C27B 112.7(2) . . ?
C27A C27 C27B 110.8(2) . . ?
O5 C27 C27C 109.1(2) . . ?
C27A C27 C27C 111.2(2) . . ?
C27B C27 C27C 110.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        27.06
_diffrn_measured_fraction_theta_full 0.926
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.069