# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Scheer, Manfred'
'Almstatter, Stefan'
'Gabor, Balazs'
'Bodensteiner, Michael'

_publ_contact_author_name        'Prof. Manfred Scheer'
_publ_contact_author_email       mascheer@chemie.uni-regensburg.de

_publ_section_title              
;
Germanium/Phosphorus Cage
Compounds with Germanium in Three Different Oxidation States
;

#==============================================================================

_audit_creation_date             'Sep 18 16:04:15 2010'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record             
;
;

_publ_section_exptl_refinement   
;
The structure was solved by direct methods (SIR-97) and refined by full-matrix
anisotropic least squares (SHELXL97). The H-atoms were calculated geometrically
and a riding model was used during refinement process. A severly disordered
hexane molecule has been treated with SQUEEZE (Sluis, Spek, 1990)
;

# Insert blank lines between references

_publ_section_references         
;
Altomare, A.; Burla, M. C.; Camalli, M.; Cascarano, G. L.; Giacovazzo, C.;
Guagliardi, A.; Moliterni, A. G. G.; Polidori, G.; Spagna, R.
(1999) J. Appl. Cryst. 32, 115-119.

Cosier, J.; Glazer, A.M. (1986) J. Appl. Cryst., 19, 105-107.

Farrugia, L. J. (1997) J. Appl. Cryst., 30, 565.

Sheldrick, G. M. (2008) Acta Cryst., A64, 112-122.

Sluis, P.; Spek, A. L. (1990) Acta Cryst., A46, 194-201.

Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
;
_publ_section_acknowledgements   
;
;
_publ_section_figure_captions    
; View of the title compound with the atom numbering scheme.
Displacement ellipsoids for non-H atoms are drawn at the 50% probability level.
;

# Attachment '- 1.cif'

# CIF-file generated for Scheer/ Almstaetter al91 R = 0.03
#===============================================================================

data_al91
_database_code_depnum_ccdc_archive 'CCDC 832663'
#TrackingRef '- 1.cif'

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 Cl6 Ge7 P4, C6 H14'
_chemical_formula_structural     ?
_chemical_formula_sum            'C22 H50 Cl6 Ge7 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1159.33
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_symmetry_Int_Tables_number      147

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z

_cell_length_a                   14.2614(4)
_cell_length_b                   14.2614(4)
_cell_length_c                   11.0241(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1941.77(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    1543
_cell_measurement_theta_min      3.5678
_cell_measurement_theta_max      62.8672
_cell_special_details            
;
;

_exptl_crystal_description       rod
_exptl_crystal_colour            'pale yellow'

_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    11.567
_exptl_crystal_density_meas_temp ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_T_max  0.630

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.5431

# number of measured reflections (redundant set)
_diffrn_reflns_number            3245
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         63.07
_diffrn_reflns_theta_full        63.07
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measured_fraction_theta_full 0.826
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             1745
# number of observed reflections (> n sig(I))
_reflns_number_gt                1154
_reflns_threshold_expression     >2\s(i)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except those
flagged by the user for potential systematic errors.
Weighted R-factors wR and all goodnesses 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
observed criterion of F^2^ > 2sigma(F^2^) is used only
for calculating -R-factor-obs 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^)+(0.0493P)^2^] 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    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         1745
_refine_ls_number_parameters     104
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.872
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.079

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Ge1 Ge Uani 0.38130(6) 0.85660(5) 0.45189(5) 1.000 0.0529(3) . .
Ge2 Ge Uani 0.33333 0.66667 0.13972(8) 1.000 0.0533(3) . .
Ge3 Ge Uani 0.54845(6) 0.87473(6) 0.35890(5) 1.000 0.0547(3) . .
Cl1 Cl Uani 0.65279(13) 1.01054(13) 0.24103(11) 1.000 0.0677(5) . .
Cl2 Cl Uani 0.66721(13) 0.88461(14) 0.49131(11) 1.000 0.0668(6) . .
P1 P Uani 0.33333 0.66667 0.50158(18) 1.000 0.0495(6) . .
P2 P Uani 0.29113(13) 0.78399(13) 0.25978(11) 1.000 0.0517(5) . .
C1 C Uani 0.33333 0.66667 0.6746(6) 1.000 0.054(2) . .
C2 C Uani 0.3196(5) 0.5593(5) 0.7179(4) 1.000 0.061(2) . .
C3 C Uani 0.2866(5) 0.8866(5) 0.1548(4) 1.000 0.063(3) . .
C4 C Uani 0.4036(6) 0.9606(6) 0.1111(5) 1.000 0.087(3) . .
C5 C Uani 0.2459(7) 0.9496(5) 0.2255(5) 1.000 0.089(3) . .
C6 C Uani 0.2144(5) 0.8290(5) 0.0485(4) 1.000 0.068(2) . .
H2A H Uiso 0.31780 0.55720 0.80680 1.000 0.0730 calc R
H2B H Uiso 0.38050 0.55180 0.68900 1.000 0.0730 calc R
H2C H Uiso 0.25170 0.49980 0.68600 1.000 0.0730 calc R
H4A H Uiso 0.42980 0.91690 0.07080 1.000 0.1040 calc R
H4B H Uiso 0.45000 0.99800 0.18080 1.000 0.1040 calc R
H4C H Uiso 0.40540 1.01410 0.05390 1.000 0.1040 calc R
H5A H Uiso 0.24890 1.00730 0.17430 1.000 0.1080 calc R
H5B H Uiso 0.29140 0.98170 0.29730 1.000 0.1080 calc R
H5C H Uiso 0.17100 0.90100 0.25080 1.000 0.1080 calc R
H6A H Uiso 0.14040 0.78110 0.07730 1.000 0.0810 calc R
H6B H Uiso 0.24100 0.78610 0.00690 1.000 0.0810 calc R
H6C H Uiso 0.21490 0.88240 -0.00790 1.000 0.0810 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 0.0663(5) 0.0602(5) 0.0317(3) -0.0010(3) -0.0003(3) 0.0313(4)
Ge2 0.0660(5) 0.0660(5) 0.0278(5) 0.0000 0.0000 0.0330(2)
Ge3 0.0647(5) 0.0621(5) 0.0341(3) -0.0012(3) 0.0008(3) 0.0292(4)
Cl1 0.0796(11) 0.0662(10) 0.0457(7) 0.0046(8) 0.0103(8) 0.0277(9)
Cl2 0.0722(11) 0.0809(11) 0.0442(6) -0.0060(8) -0.0106(8) 0.0360(9)
P1 0.0604(10) 0.0604(10) 0.0278(10) 0.0000 0.0000 0.0302(5)
P2 0.0635(10) 0.0605(10) 0.0298(6) 0.0009(7) -0.0004(7) 0.0300(9)
C1 0.074(4) 0.074(4) 0.015(3) 0.0000 0.0000 0.037(2)
C2 0.066(4) 0.076(4) 0.033(2) 0.010(3) 0.008(3) 0.030(4)
C3 0.075(5) 0.074(5) 0.037(3) 0.007(3) -0.002(3) 0.036(4)
C4 0.083(5) 0.084(5) 0.076(4) 0.036(4) 0.002(4) 0.028(4)
C5 0.160(8) 0.081(5) 0.051(3) -0.003(4) -0.016(4) 0.078(6)
C6 0.096(5) 0.075(4) 0.038(3) 0.005(3) -0.009(3) 0.047(4)

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 Ge3 2.4867(13) . . yes
Ge1 P1 2.5004(8) . . yes
Ge1 P2 2.4248(15) . . yes
Ge2 P2 2.4333(18) . . yes
Ge2 P2 2.433(2) . 2_665 yes
Ge2 P2 2.433(2) . 3_565 yes
Ge3 Cl1 2.1845(17) . . yes
Ge3 Cl2 2.1864(19) . . yes
Ge3 P2 2.3542(17) . 3_565 yes
P1 C1 1.907(7) . . yes
P2 C3 1.892(6) . . yes
C1 C2 1.520(7) . . no
C1 C2 1.520(9) . 2_665 no
C1 C2 1.520(10) . 3_565 no
C3 C4 1.539(11) . . no
C3 C5 1.508(11) . . no
C3 C6 1.504(8) . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C4 H4A 0.9800 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 0.9800 . . no
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ge3 Ge1 P1 86.09(4) . . . yes
Ge3 Ge1 P2 87.73(5) . . . yes
P1 Ge1 P2 85.95(6) . . . yes
P2 Ge2 P2 93.22(6) . . 2_665 yes
P2 Ge2 P2 93.22(7) . . 3_565 yes
P2 Ge2 P2 93.22(6) 2_665 . 3_565 yes
Ge1 Ge3 Cl1 122.01(7) . . . yes
Ge1 Ge3 Cl2 113.76(5) . . . yes
Ge1 Ge3 P2 105.26(7) . . 3_565 yes
Cl1 Ge3 Cl2 100.23(7) . . . yes
Cl1 Ge3 P2 110.65(6) . . 3_565 yes
Cl2 Ge3 P2 103.62(8) . . 3_565 yes
Ge1 P1 C1 102.66(5) . . . yes
Ge1 P1 Ge1 115.34(4) . . 2_665 yes
Ge1 P1 Ge1 115.34(4) . . 3_565 yes
Ge1 P1 C1 102.66(5) 2_665 . . yes
Ge1 P1 C1 102.66(5) 3_565 . . yes
Ge1 P1 Ge1 115.34(4) 2_665 . 3_565 yes
Ge1 P2 Ge2 120.53(8) . . . yes
Ge1 P2 C3 114.83(18) . . . yes
Ge1 P2 Ge3 91.21(5) . . 2_665 yes
Ge2 P2 C3 108.36(18) . . . yes
Ge2 P2 Ge3 107.73(7) . . 2_665 yes
Ge3 P2 C3 112.9(3) 2_665 . . yes
P1 C1 C2 108.3(3) . . . yes
P1 C1 C2 108.3(3) . . 2_665 yes
P1 C1 C2 108.3(3) . . 3_565 yes
C2 C1 C2 110.6(5) . . 2_665 no
C2 C1 C2 110.6(4) . . 3_565 no
C2 C1 C2 110.6(4) 2_665 . 3_565 no
P2 C3 C4 106.1(5) . . . yes
P2 C3 C5 108.5(3) . . . yes
P2 C3 C6 109.5(4) . . . yes
C4 C3 C5 111.2(6) . . . no
C4 C3 C6 110.0(4) . . . no
C5 C3 C6 111.5(7) . . . no
C1 C2 H2A 109.00 . . . no
C1 C2 H2B 109.00 . . . no
C1 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 110.00 . . . no
C3 C4 H4A 109.00 . . . no
C3 C4 H4B 109.00 . . . no
C3 C4 H4C 109.00 . . . no
H4A C4 H4B 109.00 . . . no
H4A C4 H4C 110.00 . . . no
H4B C4 H4C 109.00 . . . no
C3 C5 H5A 110.00 . . . no
C3 C5 H5B 109.00 . . . no
C3 C5 H5C 110.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 110.00 . . . no
C3 C6 H6A 109.00 . . . no
C3 C6 H6B 109.00 . . . no
C3 C6 H6C 109.00 . . . no
H6A C6 H6B 110.00 . . . no
H6A C6 H6C 110.00 . . . no
H6B C6 H6C 109.00 . . . no

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
P1 Ge1 Ge3 Cl1 166.63(7) . . . . no
P1 Ge1 Ge3 Cl2 -73.10(7) . . . . no
P1 Ge1 Ge3 P2 39.65(6) . . . 3_565 no
P2 Ge1 Ge3 Cl1 80.54(7) . . . . no
P2 Ge1 Ge3 Cl2 -159.19(7) . . . . no
P2 Ge1 Ge3 P2 -46.44(6) . . . 3_565 no
Ge3 Ge1 P1 C1 116.03(2) . . . . no
P2 Ge1 P1 C1 -155.97(5) . . . . no
Ge3 Ge1 P1 Ge1 -133.19(7) . . . 2_665 no
P2 Ge1 P1 Ge1 -45.19(8) . . . 2_665 no
Ge3 Ge1 P1 Ge1 5.25(7) . . . 3_565 no
P2 Ge1 P1 Ge1 93.25(9) . . . 3_565 no
Ge3 Ge1 P2 Ge2 37.09(7) . . . . no
P1 Ge1 P2 Ge2 -49.14(7) . . . . no
Ge3 Ge1 P2 C3 -95.4(3) . . . . no
P1 Ge1 P2 C3 178.3(3) . . . . no
Ge3 Ge1 P2 Ge3 148.57(6) . . . 2_665 no
P1 Ge1 P2 Ge3 62.33(6) . . . 2_665 no
P2 Ge2 P2 Ge1 81.01(8) 2_665 . . . no
P2 Ge2 P2 Ge1 -12.41(8) 3_565 . . . no
P2 Ge2 P2 C3 -143.8(2) 2_665 . . . no
P2 Ge2 P2 C3 122.8(2) 3_565 . . . no
Ge1 Ge3 P2 Ge1 -74.35(6) 2_665 2_665 . . no
Cl1 Ge3 P2 Ge1 152.03(8) 2_665 2_665 . . no
Cl2 Ge3 P2 Ge1 45.37(8) 2_665 2_665 . . no
Ge1 Ge3 P2 C3 167.95(18) 2_665 2_665 . . no
Cl1 Ge3 P2 C3 34.3(2) 2_665 2_665 . . no
Cl2 Ge3 P2 C3 -72.33(19) 2_665 2_665 . . no
Ge1 P1 C1 C2 -172.7(3) . . . . no
Ge1 P1 C1 C2 67.3(3) 2_665 . . . no
Ge1 P1 C1 C2 -52.7(3) 3_565 . . . no
Ge1 P1 C1 C2 -52.7(3) . . . 2_665 no
Ge1 P1 C1 C2 67.3(2) . . . 3_565 no
Ge1 P2 C3 C4 70.1(4) . . . . no
Ge2 P2 C3 C4 -68.0(4) . . . . no
Ge3 P2 C3 C4 172.8(3) 2_665 . . . no
Ge1 P2 C3 C5 -49.5(6) . . . . no
Ge2 P2 C3 C5 172.5(4) . . . . no
Ge3 P2 C3 C5 53.3(5) 2_665 . . . no
Ge1 P2 C3 C6 -171.3(4) . . . . no
Ge2 P2 C3 C6 50.7(5) . . . . no
Ge3 P2 C3 C6 -68.6(5) 2_665 . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ge1 Ge1 3.9331(9) . 4_676 no
Ge1 H5B 3.1700 . . no
Ge1 H2B 2.8800 . 2_665 no
Ge1 H2C 3.1200 . 3_565 no
Ge2 H6B 3.0000 . . no
Ge2 H4A 3.2100 . 2_665 no
Ge2 H6B 3.0000 . 2_665 no
Ge2 H4A 3.2100 . 3_565 no
Ge2 H6B 3.0000 . 3_565 no
Ge2 H4A 3.2100 . . no
Ge3 H5C 3.2000 . 3_565 no
Cl1 C4 3.558(9) . . no
Cl2 C5 3.646(8) . 3_565 no
Cl1 H4B 2.8800 . . no
Cl1 H6A 2.7500 . 3_565 no
Cl1 H2C 3.1000 . 6_666 no
Cl1 H6C 3.1000 . 4_675 no
Cl2 H2C 3.0600 . 2_665 no
Cl2 H5C 3.0300 . 3_565 no
Cl2 H5B 2.8800 . 4_676 no
C4 Cl1 3.558(9) . . no
C4 C4 3.425(11) . 4_675 no
C5 Cl2 3.646(6) . 2_665 no
C4 H4A 2.9300 . 4_675 no
H2A H2A 2.5300 . 2_665 no
H2A H2A 2.5300 . 3_565 no
H2B H2C 2.4900 . 2_665 no
H2B Ge1 2.8800 . 3_565 no
H2B H4B 2.5900 . 6_656 no
H2C Ge1 3.1200 . 2_665 no
H2C Cl2 3.0600 . 3_565 no
H2C H2B 2.4900 . 3_565 no
H2C Cl1 3.1000 . 5_456 no
H4A Ge2 3.2100 . . no
H4A H6B 2.4900 . . no
H4A C4 2.9300 . 4_675 no
H4A H4C 2.4600 . 4_675 no
H4B Cl1 2.8800 . . no
H4B H5B 2.5100 . . no
H4B H2B 2.5900 . 5_566 no
H4C H5A 2.5600 . . no
H4C H6C 2.5000 . . no
H4C H4A 2.4600 . 4_675 no
H5A H4C 2.5600 . . no
H5A H6C 2.5600 . . no
H5B Ge1 3.1700 . . no
H5B H4B 2.5100 . . no
H5B Cl2 2.8800 . 4_676 no
H5C H6A 2.4500 . . no
H5C Ge3 3.2000 . 2_665 no
H5C Cl2 3.0300 . 2_665 no
H6A H5C 2.4500 . . no
H6A Cl1 2.7500 . 2_665 no
H6B Ge2 3.0000 . . no
H6B H4A 2.4900 . . no
H6C H4C 2.5000 . . no
H6C H5A 2.5600 . . no
H6C Cl1 3.1000 . 4_675 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C6 H6A Cl1 0.9800 2.7500 3.653(7) 154.00 2_665 yes

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 0.000 -0.006 291 109 ' '

_platon_squeeze_details          
;
The struture contains severly disordered hexane molecules.
;

_vrf_REFLT03_al91                
;
PROBLEM: Reflection count < 85% complete (theta max?)
RESPONSE: Early versions of CrysAlis did not
compute proper strategies for highly
symmetric Laue classes.
;
_vrf_PLAT022_al91                
;
PROBLEM: Ratio Unique / Expected Reflections too Low .... 0.83
RESPONSE: Early versions of CrysAlis did not compute
proper strategies for highly
symmetric Laue classes.
;
_vrf_PLAT029_al91                
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.83
RESPONSE: Early versions of CrysAlis did not
compute proper strategies for highly
symmetric Laue classes.
;

#===END

# Attachment '- 2.cif'

# CIF-file generated for Scheer/Almstaetter al73 R = 0.04

data_al73
_database_code_depnum_ccdc_archive 'CCDC 832664'
#TrackingRef '- 2.cif'

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 Br6 Ge8 P4'
_chemical_formula_structural     '((tBu)P)4 Ge8 Br6'
_chemical_formula_sum            'C16 H36 Br6 Ge8 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1412.61
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,1/2-z
7 1/2-x,1/2+y,z
8 x,-y,1/2+z

_cell_length_a                   16.9638(2)
_cell_length_b                   13.8428(1)
_cell_length_c                   16.3948(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3849.93(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    6168
_cell_measurement_theta_min      2.6893
_cell_measurement_theta_max      62.0755
_cell_special_details            
; ?
;

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.024
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2632
_exptl_absorpt_coefficient_mu    15.928
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.5431

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            10878
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.12
_diffrn_reflns_theta_max         62.19
_diffrn_reflns_theta_full        62.19

_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_reduction_process 
; ?
;

# number of unique reflections
_reflns_number_total             3000
# number of observed reflections (> n sig(I))
_reflns_number_gt                2471
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
Refinement on F^2 for ALL reflections except those
flagged by the user for potential systematic errors.
Weighted R-factors wR and all goodnesses 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
observed criterion of F^2 > 2sigma(F^2) is used only
for calculating -R-factor-obs 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^)+(0.0751P)^2^+3.6744P] 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    noref

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3000
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.177

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br Uani 0.57787(5) -0.15484(5) 0.16067(5) 1.000 0.0392(3) . .
Br2 Br Uani 0.67249(5) -0.11434(5) 0.38692(5) 1.000 0.0429(3) . .
Br3 Br Uani 0.74101(5) 0.12852(6) 0.44906(5) 1.000 0.0461(3) . .
Ge1 Ge Uani 0.60538(4) 0.25770(5) 0.24192(5) 1.000 0.0276(2) . .
Ge2 Ge Uani 0.49611(5) 0.09231(5) 0.06295(5) 1.000 0.0292(2) . .
Ge3 Ge Uani 0.54184(4) 0.00461(5) 0.18732(5) 1.000 0.0271(3) . .
Ge4 Ge Uani 0.63742(5) 0.04915(5) 0.38348(5) 1.000 0.0294(2) . .
P1 P Uani 0.49248(10) 0.23132(11) 0.15241(10) 1.000 0.0259(5) . .
P2 P Uani 0.64643(10) 0.09318(11) 0.24417(10) 1.000 0.0261(5) . .
C1 C Uani 0.4896(4) 0.3396(5) 0.0829(4) 1.000 0.032(2) . .
C2 C Uani 0.4900(5) 0.4328(5) 0.1341(5) 1.000 0.036(2) . .
C3 C Uani 0.4158(4) 0.3355(5) 0.0308(5) 1.000 0.038(2) . .
C4 C Uani 0.5635(5) 0.3362(5) 0.0294(5) 1.000 0.039(2) . .
C5 C Uani 0.7437(4) 0.0813(5) 0.1895(5) 1.000 0.036(2) . .
C6 C Uani 0.8039(5) 0.1445(7) 0.2305(7) 1.000 0.065(4) . .
C7 C Uani 0.7289(6) 0.1103(10) 0.1020(6) 1.000 0.083(5) . .
C8 C Uani 0.7712(5) -0.0233(6) 0.1910(7) 1.000 0.064(4) . .
H2A H Uiso 0.49250 0.48890 0.09780 1.000 0.0540 calc R
H2B H Uiso 0.53610 0.43280 0.17020 1.000 0.0540 calc R
H2C H Uiso 0.44180 0.43600 0.16700 1.000 0.0540 calc R
H3A H Uiso 0.41470 0.39130 -0.00600 1.000 0.0570 calc R
H3B H Uiso 0.36920 0.33680 0.06600 1.000 0.0570 calc R
H3C H Uiso 0.41590 0.27580 -0.00140 1.000 0.0570 calc R
H4A H Uiso 0.56200 0.27830 -0.00490 1.000 0.0590 calc R
H4B H Uiso 0.61040 0.33440 0.06410 1.000 0.0590 calc R
H4C H Uiso 0.56520 0.39380 -0.00540 1.000 0.0590 calc R
H6A H Uiso 0.85460 0.13810 0.20230 1.000 0.0980 calc R
H6B H Uiso 0.80990 0.12460 0.28750 1.000 0.0980 calc R
H6C H Uiso 0.78650 0.21190 0.22840 1.000 0.0980 calc R
H7A H Uiso 0.71960 0.18010 0.09920 1.000 0.1240 calc R
H7B H Uiso 0.68260 0.07590 0.08130 1.000 0.1240 calc R
H7C H Uiso 0.77500 0.09370 0.06880 1.000 0.1240 calc R
H8A H Uiso 0.82230 -0.02840 0.16350 1.000 0.0950 calc R
H8B H Uiso 0.73250 -0.06390 0.16280 1.000 0.0950 calc R
H8C H Uiso 0.77640 -0.04480 0.24770 1.000 0.0950 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
Br1 0.0472(5) 0.0290(4) 0.0415(5) -0.0044(3) -0.0040(4) 0.0081(3)
Br2 0.0565(5) 0.0331(4) 0.0390(5) 0.0040(3) -0.0018(4) 0.0091(4)
Br3 0.0353(4) 0.0556(5) 0.0475(5) -0.0008(4) -0.0115(4) -0.0100(4)
Ge1 0.0245(4) 0.0255(4) 0.0328(4) 0.0017(3) 0.0009(3) -0.0003(3)
Ge2 0.0306(4) 0.0299(4) 0.0270(4) -0.0002(3) 0.0003(3) 0.0022(3)
Ge3 0.0271(4) 0.0260(4) 0.0283(5) -0.0006(3) -0.0011(3) 0.0021(3)
Ge4 0.0283(4) 0.0301(4) 0.0297(4) 0.0016(3) -0.0028(3) -0.0001(3)
P1 0.0246(9) 0.0256(8) 0.0276(8) 0.0011(7) 0.0007(7) 0.0014(7)
P2 0.0215(8) 0.0275(8) 0.0292(9) 0.0013(7) 0.0004(7) 0.0025(7)
C1 0.030(4) 0.034(4) 0.032(4) 0.008(3) -0.004(3) 0.001(3)
C2 0.042(4) 0.024(3) 0.042(4) 0.004(3) -0.009(3) -0.001(3)
C3 0.039(4) 0.037(4) 0.038(4) 0.005(3) -0.010(3) 0.004(3)
C4 0.042(4) 0.037(4) 0.039(4) 0.013(3) 0.011(4) 0.002(3)
C5 0.023(3) 0.039(4) 0.046(4) 0.001(3) 0.009(3) 0.003(3)
C6 0.026(4) 0.071(6) 0.099(8) -0.025(5) 0.024(5) -0.010(4)
C7 0.040(5) 0.161(12) 0.048(6) 0.031(6) 0.024(4) 0.034(6)
C8 0.037(5) 0.045(5) 0.109(9) -0.007(5) 0.023(5) 0.005(4)

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ge3 2.3316(10) . . yes
Br2 Ge4 2.3407(10) . . yes
Br3 Ge4 2.3348(12) . . yes
Ge1 P1 2.4403(18) . . yes
Ge1 P2 2.3818(17) . . yes
Ge1 P1 2.4271(18) . 4_655 yes
Ge2 P1 2.4203(17) . . yes
Ge3 P2 2.3494(18) . . yes
Ge4 P2 2.3688(18) . . yes
P1 C1 1.884(7) . . yes
P2 C5 1.885(7) . . yes
C1 C2 1.539(10) . . no
C1 C3 1.517(10) . . no
C1 C4 1.531(11) . . no
C5 C6 1.503(12) . . no
C5 C7 1.511(13) . . no
C5 C8 1.522(11) . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C3 H3C 0.9800 . . no
C4 H4A 0.9800 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
C7 H7C 0.9800 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ge1 P2 95.49(6) . . . yes
P1 Ge1 P1 82.53(6) . . 4_655 yes
P1 Ge1 P2 92.58(6) 4_655 . . yes
Br1 Ge3 P2 111.74(5) . . . yes
Br2 Ge4 Br3 104.63(4) . . . yes
Br2 Ge4 P2 104.81(5) . . . yes
Br3 Ge4 P2 105.92(5) . . . yes
Ge1 P1 Ge2 117.61(7) . . . yes
Ge1 P1 C1 105.4(2) . . . yes
Ge1 P1 Ge1 94.88(6) . . 4_655 yes
Ge2 P1 C1 105.5(2) . . . yes
Ge1 P1 Ge2 124.72(7) 4_655 . . yes
Ge1 P1 C1 107.1(2) 4_655 . . yes
Ge1 P2 Ge3 105.79(7) . . . yes
Ge1 P2 Ge4 104.01(7) . . . yes
Ge1 P2 C5 109.4(2) . . . yes
Ge3 P2 Ge4 101.51(7) . . . yes
Ge3 P2 C5 115.3(2) . . . yes
Ge4 P2 C5 119.5(3) . . . yes
P1 C1 C2 109.7(5) . . . yes
P1 C1 C3 109.4(5) . . . yes
P1 C1 C4 107.5(5) . . . yes
C2 C1 C3 110.0(6) . . . no
C2 C1 C4 109.6(6) . . . no
C3 C1 C4 110.6(6) . . . no
P2 C5 C6 109.4(6) . . . yes
P2 C5 C7 106.4(5) . . . yes
P2 C5 C8 110.1(5) . . . yes
C6 C5 C7 112.5(8) . . . no
C6 C5 C8 109.8(7) . . . no
C7 C5 C8 108.6(8) . . . no
C1 C2 H2A 109.00 . . . no
C1 C2 H2B 109.00 . . . no
C1 C2 H2C 110.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 110.00 . . . no
H2B C2 H2C 109.00 . . . no
C1 C3 H3A 109.00 . . . no
C1 C3 H3B 110.00 . . . no
C1 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 109.00 . . . no
H3B C3 H3C 110.00 . . . no
C1 C4 H4A 109.00 . . . no
C1 C4 H4B 109.00 . . . no
C1 C4 H4C 109.00 . . . no
H4A C4 H4B 110.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 110.00 . . . no
C5 C6 H6A 109.00 . . . no
C5 C6 H6B 109.00 . . . no
C5 C6 H6C 110.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 110.00 . . . no
H6B C6 H6C 109.00 . . . no
C5 C7 H7A 109.00 . . . no
C5 C7 H7B 109.00 . . . no
C5 C7 H7C 109.00 . . . no
H7A C7 H7B 110.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C5 C8 H8A 109.00 . . . no
C5 C8 H8B 109.00 . . . no
C5 C8 H8C 109.00 . . . no
H8A C8 H8B 110.00 . . . no
H8A C8 H8C 110.00 . . . no
H8B C8 H8C 109.00 . . . no

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
P2 Ge1 P1 Ge2 -24.50(9) . . . . no
P1 Ge1 P1 Ge2 -116.40(8) 4_655 . . . no
P2 Ge1 P1 C1 -141.6(2) . . . . no
P1 Ge1 P1 C1 126.5(2) 4_655 . . . no
P2 Ge1 P1 Ge1 109.11(6) . . . 4_655 no
P1 Ge1 P1 Ge1 17.21(6) 4_655 . . 4_655 no
P1 Ge1 P1 Ge1 -17.12(6) 4_655 4_655 . . no
P2 Ge1 P1 Ge1 -112.32(6) 4_655 4_655 . . no
P1 Ge1 P1 Ge2 111.57(9) 4_655 4_655 . . no
P2 Ge1 P1 Ge2 16.36(9) 4_655 4_655 . . no
P1 Ge1 P1 C1 -124.9(2) 4_655 4_655 . . no
P2 Ge1 P1 C1 139.9(2) 4_655 4_655 . . no
P1 Ge1 P2 Ge3 -12.44(8) . . . . no
P1 Ge1 P2 Ge3 70.30(7) 4_655 . . . no
P1 Ge1 P2 Ge4 -118.95(7) . . . . no
P1 Ge1 P2 Ge4 -36.22(7) 4_655 . . . no
P1 Ge1 P2 C5 112.3(3) . . . . no
P1 Ge1 P2 C5 -165.0(3) 4_655 . . . no
Br1 Ge3 P2 Ge1 169.25(5) . . . . no
Br1 Ge3 P2 Ge4 -82.43(7) . . . . no
Br1 Ge3 P2 C5 48.3(3) . . . . no
Br2 Ge4 P2 Ge1 177.75(5) . . . . no
Br3 Ge4 P2 Ge1 -71.94(7) . . . . no
Br2 Ge4 P2 Ge3 68.05(7) . . . . no
Br3 Ge4 P2 Ge3 178.37(5) . . . . no
Br2 Ge4 P2 C5 -60.0(3) . . . . no
Br3 Ge4 P2 C5 50.4(3) . . . . no
Ge1 P1 C1 C2 -53.0(5) . . . . no
Ge2 P1 C1 C2 -178.1(4) . . . . no
Ge1 P1 C1 C2 47.2(5) 4_655 . . . no
Ge1 P1 C1 C3 -173.8(4) . . . . no
Ge2 P1 C1 C3 61.1(5) . . . . no
Ge1 P1 C1 C3 -73.6(5) 4_655 . . . no
Ge1 P1 C1 C4 66.0(5) . . . . no
Ge2 P1 C1 C4 -59.0(5) . . . . no
Ge1 P1 C1 C4 166.2(4) 4_655 . . . no
Ge1 P2 C5 C6 58.8(6) . . . . no
Ge3 P2 C5 C6 177.8(5) . . . . no
Ge4 P2 C5 C6 -60.8(6) . . . . no
Ge1 P2 C5 C7 -63.0(7) . . . . no
Ge3 P2 C5 C7 56.1(7) . . . . no
Ge4 P2 C5 C7 177.4(6) . . . . no
Ge1 P2 C5 C8 179.5(5) . . . . no
Ge3 P2 C5 C8 -61.5(6) . . . . no
Ge4 P2 C5 C8 59.9(6) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Br1 Ge3 3.8996(11) . 4_655 no
Br1 Ge2 3.9706(12) . 5_655 no
Br1 C6 3.612(10) . 7_645 no
Br2 Br3 3.7002(11) . . no
Br2 C7 3.654(10) . 8_555 no
Br2 P2 3.7316(17) . . no
Br3 P2 3.7546(18) . . no
Br3 C6 3.745(11) . . no
Br3 Br2 3.7002(11) . . no
Br3 C4 3.602(8) . 2_655 no
Br1 H3C 3.1000 . 5_655 no
Br1 H8B 2.9100 . . no
Br1 H6A 3.1600 . 7_645 no
Br1 H6C 3.1500 . 7_645 no
Br2 H7B 3.2400 . 8_555 no
Br2 H8C 3.0400 . . no
Br3 H6B 2.9000 . . no
Br3 H4B 3.1900 . 2_655 no
Ge1 C8 3.778(9) . 7_655 no
Ge2 Ge2 3.2878(11) . 5_655 no
Ge2 Br1 3.9706(12) . 5_655 no
Ge3 Ge4 3.3128(11) . 4_655 no
Ge3 P2 3.6007(18) . 4_655 no
Ge3 Br1 3.8996(11) . 4_655 no
Ge4 Ge3 3.3128(11) . 4_655 no
Ge1 H6C 3.1500 . . no
Ge1 H3B 3.3600 . 4_655 no
Ge1 H2B 2.9400 . . no
Ge1 H4B 3.1000 . . no
Ge1 H2C 2.9900 . 4_655 no
Ge1 H7A 3.2200 . . no
Ge2 H4A 3.0200 . . no
Ge2 H3C 3.0700 . . no
Ge2 H7B 3.1900 . . no
Ge3 H7B 3.1100 . . no
P1 Ge3 3.2981(17) . . no
P1 P2 3.569(2) . . no
P1 Ge4 3.4002(18) . 4_655 no
P1 P1 3.210(2) . 4_655 no
P1 P2 3.476(2) . 4_655 no
P2 Br2 3.7316(17) . . no
P2 Br3 3.7546(18) . . no
P2 Ge2 3.9153(19) . . no
P2 P1 3.569(2) . . no
P2 Ge3 3.6007(18) . 4_655 no
P2 P1 3.476(2) . 4_655 no
C4 Br3 3.602(8) . 2_654 no
C6 Br1 3.612(10) . 7_655 no
C6 Br3 3.745(11) . . no
C7 Br2 3.654(10) . 8_554 no
C8 Ge1 3.778(9) . 7_645 no
C3 H7C 3.0500 . 3_455 no
H2A H3A 2.5400 . . no
H2A H4C 2.4700 . . no
H2A H4C 2.4300 . 5_665 no
H2B Ge1 2.9400 . . no
H2B H4B 2.5400 . . no
H2B H8A 2.4600 . 7_655 no
H2C H3B 2.4800 . . no
H2C Ge1 2.9900 . 4_655 no
H3A H2A 2.5400 . . no
H3A H4C 2.5500 . . no
H3A H7C 2.5900 . 3_455 no
H3B H2C 2.4800 . . no
H3B Ge1 3.3600 . 4_655 no
H3C Ge2 3.0700 . . no
H3C H4A 2.4800 . . no
H3C Br1 3.1000 . 5_655 no
H4A Ge2 3.0200 . . no
H4A H3C 2.4800 . . no
H4B Ge1 3.1000 . . no
H4B H2B 2.5400 . . no
H4B Br3 3.1900 . 2_654 no
H4C H2A 2.4700 . . no
H4C H3A 2.5500 . . no
H4C H2A 2.4300 . 5_665 no
H6A H8A 2.4500 . . no
H6A Br1 3.1600 . 7_655 no
H6B Br3 2.9000 . . no
H6B H8C 2.5000 . . no
H6C Ge1 3.1500 . . no
H6C H7A 2.4400 . . no
H6C Br1 3.1500 . 7_655 no
H7A Ge1 3.2200 . . no
H7A H6C 2.4400 . . no
H7B Ge2 3.1900 . . no
H7B Ge3 3.1100 . . no
H7B H8B 2.5000 . . no
H7B Br2 3.2400 . 8_554 no
H7C H8A 2.4300 . . no
H7C C3 3.0500 . 3_555 no
H7C H3A 2.5900 . 3_555 no
H8A H6A 2.4500 . . no
H8A H7C 2.4300 . . no
H8A H2B 2.4600 . 7_645 no
H8B Br1 2.9100 . . no
H8B H7B 2.5000 . . no
H8C Br2 3.0400 . . no
H8C H6B 2.5000 . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C6 H6B Br3 0.9800 2.9000 3.745(11) 146.00 . yes
C8 H8B Br1 0.9800 2.9100 3.784(9) 149.00 . yes

#===END