#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:48:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179264 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/84/4318453.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4318453
loop_
_publ_author_name
'Alan K. Brisdon'
'Ian R. Crossley'
'Robin G. Pritchard'
'John E. Warren'
_publ_section_title
;
 Spectroscopic and Structural Assignment of the Absolute Stereochemistry
 in a Series of 1,2-Difluorovinyl Organometalloids. The First
 Crystallographic Characterization and Structural Series of Group 14
 Fluorovinyl Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4748
_journal_page_last               4755
_journal_paper_doi               10.1021/ic025593o
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H15 F3 Ge'
_chemical_formula_structural     'C20 H15 F3 GE'
_chemical_formula_sum            'C20 H15 F3 Ge'
_chemical_formula_weight         384.91
_chemical_name_systematic
;
 (trifluorovinyl)triphenylgermanium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2001-06-28T15:32:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                103.05(4)
_cell_angle_beta                 95.43(3)
_cell_angle_gamma                108.91(2)
_cell_formula_units_Z            4
_cell_length_a                   10.087(2)
_cell_length_b                   10.338(5)
_cell_length_c                   18.704(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.16
_cell_measurement_theta_min      8.08
_cell_measurement_wavelength     0.71073
_cell_volume                     1767.5(13)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.8156E-2
_diffrn_orient_matrix_UB_12      0.61739E-1
_diffrn_orient_matrix_UB_13      -0.34782E-1
_diffrn_orient_matrix_UB_21      0.10569
_diffrn_orient_matrix_UB_22      0.25724E-1
_diffrn_orient_matrix_UB_23      0.8826E-2
_diffrn_orient_matrix_UB_31      -0.10148E-1
_diffrn_orient_matrix_UB_32      -0.82803E-1
_diffrn_orient_matrix_UB_33      -0.42779E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6534
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.14
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.5873
_exptl_absorpt_correction_T_min  0.1595
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0862P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.139
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                3254
_reflns_number_total             6147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025593o_s1_1.cif
_cod_data_source_block           ph3gepfv
_cod_original_cell_volume        1767.4(12)
_cod_database_code               4318453
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        0.528
_exptl_absorpt_correction_t_ave  0.4071
_diffrn_standards_decay_corr_max 1.059
_diffrn_standards_decay_corr_min 0.985
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.34126(5) 0.18595(4) 0.07537(3) 0.06313(14) Uani 1 d . . .
Ge31 Ge 0.30760(5) 0.16269(5) 0.44848(3) 0.07367(16) Uani 1 d . . .
F3 F 0.1305(3) 0.3942(4) 0.2188(2) 0.1563(16) Uani 1 d . . .
F2 F 0.2177(4) 0.2319(5) 0.2316(2) 0.1816(17) Uani 1 d . . .
F1 F 0.2016(5) 0.3863(4) 0.0898(3) 0.2112(16) Uani 1 d . . .
F33A F 0.0243(6) 0.3589(7) 0.3954(6) 0.177(4) Uani 0.5 d PD . .
F32A F 0.0298(8) 0.1468(7) 0.3546(4) 0.188(3) Uani 0.5 d PD . .
F31A F 0.2841(8) 0.4434(6) 0.4640(5) 0.142(3) Uani 0.5 d PD . .
F31B F 0.0717(7) 0.4160(7) 0.4201(5) 0.164(3) Uani 0.5 d PD A 1
F32B F 0.2670(10) 0.4497(8) 0.4957(5) 0.183(5) Uani 0.5 d PD A 1
F33B F 0.0203(8) 0.1534(8) 0.3835(5) 0.147(4) Uani 0.5 d PD A 1
C1 C 0.2363(6) 0.2975(5) 0.1274(3) 0.0938(18) Uani 1 d . . .
C2 C 0.1982(6) 0.3087(7) 0.1884(4) 0.117(2) Uani 1 d . . .
C31A C 0.2149(6) 0.2992(8) 0.4359(5) 0.085(4) Uani 0.5 d PD A .
C31B C 0.1631(8) 0.2377(6) 0.4159(6) 0.084(4) Uani 0.5 d PD A 1
C9 C 0.2695(4) 0.1429(4) -0.0308(2) 0.0631(13) Uani 1 d . . .
C10 C 0.3587(4) 0.1361(4) -0.0813(2) 0.0698(13) Uani 1 d . . .
H10 H 0.4554 0.1595 -0.0643 0.084 Uiso 1 calc R . .
C11 C 0.3067(5) 0.0948(5) -0.1573(3) 0.0875(16) Uani 1 d . . .
H11 H 0.3677 0.0883 -0.1911 0.105 Uiso 1 calc R . .
C12 C 0.1643(5) 0.0637(5) -0.1825(3) 0.0862(17) Uani 1 d . . .
H12 H 0.1289 0.037 -0.2334 0.103 Uiso 1 calc R . .
C13 C 0.0756(5) 0.0720(5) -0.1327(3) 0.0860(17) Uani 1 d . . .
H13 H -0.0207 0.0506 -0.1498 0.103 Uiso 1 calc R . .
C14 C 0.1265(4) 0.1113(4) -0.0581(3) 0.0742(14) Uani 1 d . . .
H14 H 0.0645 0.117 -0.0247 0.089 Uiso 1 calc R . .
C32A C 0.0919(7) 0.2740(9) 0.4021(6) 0.102(4) Uani 0.5 d PD A .
C32B C 0.1631(10) 0.3606(7) 0.4421(6) 0.109(5) Uani 0.5 d PD A 1
C3 C 0.3072(4) 0.0097(4) 0.1040(2) 0.0561(12) Uani 1 d . . .
C4 C 0.2366(4) -0.1193(4) 0.0506(2) 0.0672(14) Uani 1 d . . .
H4 H 0.2051 -0.1202 0.0021 0.081 Uiso 1 calc R . .
C5 C 0.2126(5) -0.2463(5) 0.0688(3) 0.0856(17) Uani 1 d . . .
H5 H 0.1651 -0.3319 0.0326 0.103 Uiso 1 calc R . .
C6 C 0.2588(5) -0.2459(5) 0.1402(3) 0.0828(16) Uani 1 d . . .
H6 H 0.2426 -0.3312 0.1527 0.099 Uiso 1 calc R . .
C7 C 0.3280(5) -0.1208(5) 0.1924(3) 0.0778(15) Uani 1 d . . .
H7 H 0.3591 -0.1212 0.2407 0.093 Uiso 1 calc R . .
C8 C 0.3536(4) 0.0073(4) 0.1756(2) 0.0690(14) Uani 1 d . . .
H8 H 0.402 0.092 0.2123 0.083 Uiso 1 calc R . .
C15 C 0.5407(4) 0.3044(4) 0.0993(2) 0.0649(13) Uani 1 d . . .
C16 C 0.5831(6) 0.4401(5) 0.0909(3) 0.0933(19) Uani 1 d . . .
H16 H 0.5145 0.4757 0.0762 0.112 Uiso 1 calc R . .
C17 C 0.7243(6) 0.5235(6) 0.1038(4) 0.121(3) Uani 1 d . . .
H17 H 0.7512 0.613 0.0954 0.146 Uiso 1 calc R . .
C18 C 0.8254(6) 0.4749(6) 0.1290(3) 0.115(2) Uani 1 d . . .
H18 H 0.9212 0.5326 0.1394 0.139 Uiso 1 calc R . .
C19 C 0.7860(5) 0.3408(6) 0.1389(3) 0.100(2) Uani 1 d . . .
H19 H 0.8548 0.3069 0.1553 0.12 Uiso 1 calc R . .
C20 C 0.6452(5) 0.2578(5) 0.1245(3) 0.0787(16) Uani 1 d . . .
H20 H 0.619 0.1675 0.1319 0.094 Uiso 1 calc R . .
C39 C 0.1928(4) -0.0369(5) 0.4146(2) 0.0726(14) Uani 1 d . A .
C40 C 0.1344(5) -0.0987(5) 0.3397(3) 0.0900(18) Uani 1 d . . .
H40 H 0.1478 -0.0426 0.3066 0.108 Uiso 1 calc R A .
C41 C 0.0563(6) -0.2430(6) 0.3132(3) 0.116(2) Uani 1 d . A .
H41 H 0.0171 -0.2827 0.2627 0.139 Uiso 1 calc R . .
C42 C 0.0368(6) -0.3264(7) 0.3609(4) 0.124(3) Uani 1 d . . .
H42 H -0.0155 -0.4232 0.3431 0.149 Uiso 1 calc R A .
C43 C 0.0946(6) -0.2674(6) 0.4354(4) 0.118(2) Uani 1 d . A .
H43 H 0.0821 -0.3247 0.4679 0.141 Uiso 1 calc R . .
C44 C 0.1712(5) -0.1236(5) 0.4624(3) 0.0897(18) Uani 1 d . . .
H44 H 0.2087 -0.0845 0.513 0.108 Uiso 1 calc R A .
C33 C 0.4637(5) 0.1995(4) 0.3960(2) 0.0707(14) Uani 1 d . A .
C34 C 0.5132(5) 0.3186(5) 0.3696(3) 0.0867(17) Uani 1 d . . .
H34 H 0.468 0.3848 0.3768 0.104 Uiso 1 calc R A .
C35 C 0.6283(6) 0.3414(6) 0.3329(3) 0.101(2) Uani 1 d . A .
H35 H 0.6584 0.4217 0.3155 0.121 Uiso 1 calc R . .
C36 C 0.6976(6) 0.2475(6) 0.3221(3) 0.102(2) Uani 1 d . . .
H36 H 0.7755 0.2637 0.2979 0.122 Uiso 1 calc R A .
C37 C 0.6512(5) 0.1295(6) 0.3471(3) 0.0930(17) Uani 1 d . A .
H37 H 0.6979 0.0646 0.3398 0.112 Uiso 1 calc R . .
C38 C 0.5358(5) 0.1045(5) 0.3833(2) 0.0772(15) Uani 1 d . . .
H38 H 0.5058 0.0227 0.3994 0.093 Uiso 1 calc R A .
C45 C 0.3747(5) 0.2261(4) 0.5554(2) 0.0679(13) Uani 1 d . A .
C46 C 0.5199(5) 0.2731(4) 0.5834(2) 0.0743(15) Uani 1 d . . .
H46 H 0.5838 0.272 0.5507 0.089 Uiso 1 calc R A .
C47 C 0.5699(6) 0.3216(5) 0.6597(3) 0.0931(18) Uani 1 d . A .
H47 H 0.6671 0.3537 0.6781 0.112 Uiso 1 calc R . .
C48 C 0.4762(6) 0.3222(5) 0.7078(3) 0.0970(19) Uani 1 d . . .
H48 H 0.5101 0.3547 0.759 0.116 Uiso 1 calc R A .
C49 C 0.3342(6) 0.2758(5) 0.6815(3) 0.0961(18) Uani 1 d . A .
H49 H 0.2708 0.277 0.7145 0.115 Uiso 1 calc R . .
C50 C 0.2838(5) 0.2264(5) 0.6048(3) 0.0797(15) Uani 1 d . . .
H50 H 0.1862 0.1929 0.587 0.096 Uiso 1 calc R A .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 -2 -2
2 -4 2
3 1 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Ge1 C9 110.41(18) . . ?
C15 Ge1 C3 112.00(18) . . ?
C9 Ge1 C3 109.62(16) . . ?
C15 Ge1 C1 107.41(19) . . ?
C9 Ge1 C1 106.4(2) . . ?
C3 Ge1 C1 110.9(2) . . ?
C33 Ge31 C39 109.07(19) . . ?
C33 Ge31 C45 111.02(18) . . ?
C39 Ge31 C45 112.33(19) . . ?
C33 Ge31 C31B 112.4(3) . . ?
C39 Ge31 C31B 98.1(2) . . ?
C45 Ge31 C31B 113.2(3) . . ?
C33 Ge31 C31A 105.8(3) . . ?
C39 Ge31 C31A 117.7(2) . . ?
C45 Ge31 C31A 100.5(3) . . ?
C31B Ge31 C31A 19.8(2) . . ?
F33B F33A C32A 95.9(11) . . ?
F33B F33A C32B 55.4(9) . . ?
C32A F33A C32B 40.6(4) . . ?
F31B F32A C32A 62.2(11) . . ?
F31B F32A C31B 64.8(11) . . ?
C32A F32A C31B 37.6(5) . . ?
F32B F31A C32B 84.6(12) . . ?
F32B F31A C31A 98.0(12) . . ?
C32B F31A C31A 42.0(5) . . ?
F33A F33B C32B 100.0(11) . . ?
F31A F32B C32B 66.9(10) . . ?
F31A F32B C31A 59.0(9) . . ?
C32B F32B C31A 36.2(5) . . ?
F32A F31B C32A 93.2(14) . . ?
F32A F31B C31B 94.5(13) . . ?
C32A F31B C31B 42.1(5) . . ?
C2 C1 F1 112.1(6) . . ?
C2 C1 Ge1 133.3(5) . . ?
F1 C1 Ge1 114.6(4) . . ?
C1 C2 F2 121.7(6) . . ?
C1 C2 F3 127.2(7) . . ?
F2 C2 F3 111.0(6) . . ?
C32B C31A C32A 53.6(7) . . ?
C32B C31A F31A 59.5(7) . . ?
C32A C31A F31A 109.8(8) . . ?
C32B C31A F32B 55.4(7) . . ?
C32A C31A F32B 108.9(8) . . ?
F31A C31A F32B 23.0(6) . . ?
C32B C31A Ge31 164.5(12) . . ?
C32A C31A Ge31 128.3(6) . . ?
F31A C31A Ge31 121.9(5) . . ?
F32B C31A Ge31 118.9(5) . . ?
C32A C31B C32B 53.4(7) . . ?
C32A C31B F31B 55.4(7) . . ?
C32B C31B F31B 105.6(8) . . ?
C32A C31B F32A 57.9(7) . . ?
C32B C31B F32A 111.3(8) . . ?
F31B C31B F32A 20.7(6) . . ?
C32A C31B Ge31 177.6(13) . . ?
C32B C31B Ge31 125.8(7) . . ?
F31B C31B Ge31 124.3(5) . . ?
F32A C31B Ge31 122.9(5) . . ?
C10 C9 C14 118.1(4) . . ?
C10 C9 Ge1 120.3(3) . . ?
C14 C9 Ge1 121.5(3) . . ?
C9 C10 C11 120.8(4) . . ?
C12 C11 C10 119.6(5) . . ?
C13 C12 C11 119.8(5) . . ?
C12 C13 C14 120.5(5) . . ?
C13 C14 C9 121.1(5) . . ?
C31B C32A F31B 82.5(9) . . ?
C31B C32A C31A 32.1(5) . . ?
F31B C32A C31A 114.0(9) . . ?
C31B C32A F33A 162.6(9) . . ?
F31B C32A F33A 114.4(7) . . ?
C31A C32A F33A 130.5(8) . . ?
C31B C32A F32A 84.5(8) . . ?
F31B C32A F32A 24.6(7) . . ?
C31A C32A F32A 115.7(8) . . ?
F33A C32A F32A 112.5(7) . . ?
C31A C32B F31A 78.5(8) . . ?
C31A C32B C31B 32.0(5) . . ?
F31A C32B C31B 110.0(9) . . ?
C31A C32B F32B 88.3(9) . . ?
F31A C32B F32B 28.5(7) . . ?
C31B C32B F32B 118.9(9) . . ?
C31A C32B F33B 155.1(12) . . ?
F31A C32B F33B 114.8(8) . . ?
C31B C32B F33B 127.6(8) . . ?
F32B C32B F33B 113.5(7) . . ?
C31A C32B F33A 132.8(9) . . ?
F31A C32B F33A 135.8(9) . . ?
C31B C32B F33A 103.0(7) . . ?
F32B C32B F33A 138.1(8) . . ?
F33B C32B F33A 24.7(4) . . ?
C8 C3 C4 118.2(4) . . ?
C8 C3 Ge1 122.5(3) . . ?
C4 C3 Ge1 119.3(3) . . ?
C5 C4 C3 120.8(4) . . ?
C6 C5 C4 120.0(4) . . ?
C7 C6 C5 119.6(5) . . ?
C6 C7 C8 121.6(5) . . ?
C7 C8 C3 119.9(4) . . ?
C16 C15 C20 117.6(4) . . ?
C16 C15 Ge1 120.2(4) . . ?
C20 C15 Ge1 122.2(3) . . ?
C17 C16 C15 121.3(5) . . ?
C18 C17 C16 119.8(6) . . ?
C17 C18 C19 120.1(5) . . ?
C20 C19 C18 119.5(6) . . ?
C19 C20 C15 121.6(5) . . ?
C40 C39 C46 118.0(4) . . ?
C40 C39 Ge31 119.7(4) . . ?
C44 C39 Ge31 122.2(3) . . ?
C39 C40 C41 121.0(5) . . ?
C42 C41 C40 120.1(5) . . ?
C41 C42 C43 119.9(6) . . ?
C42 C43 C44 120.4(6) . . ?
C43 C44 C39 120.6(5) . . ?
C34 C33 C38 116.3(5) . . ?
C34 C33 Ge31 123.9(4) . . ?
C38 C33 Ge31 119.8(3) . . ?
C35 C34 C33 121.6(5) . . ?
C36 C35 C34 120.7(5) . . ?
C35 C36 C37 119.0(6) . . ?
C36 C37 C38 121.0(6) . . ?
C37 C38 C33 121.3(5) . . ?
C66 C45 C46 118.3(4) . . ?
C50 C45 Ge31 122.1(3) . . ?
C46 C45 Ge31 119.6(3) . . ?
C47 C46 C45 120.3(5) . . ?
C48 C47 C46 120.0(5) . . ?
C49 C48 C47 120.5(5) . . ?
C48 C49 C50 119.6(5) . . ?
C45 C50 C49 121.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C15 1.932(4) . ?
Ge1 C9 1.946(4) . ?
Ge1 C3 1.947(4) . ?
Ge1 C1 1.969(6) . ?
Ge31 C33 1.913(5) . ?
Ge31 C39 1.929(4) . ?
Ge31 C45 1.938(4) . ?
Ge31 C31B 1.968(8) . ?
Ge31 C31A 1.971(8) . ?
F3 C2 1.345(7) . ?
F2 C2 1.298(8) . ?
F1 C1 1.383(7) . ?
F33A F33B 0.666(9) . ?
F33A C32A 1.293(10) . ?
F33A C32B 1.572(12) . ?
F32A F31B 0.551(14) . ?
F32A C32A 1.321(9) . ?
F32A C31B 1.552(10) . ?
F31A F32B 0.627(15) . ?
F31A C32B 1.208(10) . ?
F31A C31A 1.373(9) . ?
F33B C32B 1.313(10) . ?
F32B C32B 1.308(9) . ?
F32B C31A 1.587(11) . ?
F31B C32A 1.170(10) . ?
F31B C31B 1.409(9) . ?
C1 C2 1.230(8) . ?
C31A C32B 0.938(12) . ?
C31A C32A 1.255(7) . ?
C31B C32A 0.952(11) . ?
C31B C32B 1.254(8) . ?
C9 C10 1.370(6) . ?
C9 C14 1.388(6) . ?
C10 C11 1.386(6) . ?
C11 C12 1.375(6) . ?
C12 C13 1.359(7) . ?
C13 C14 1.361(6) . ?
C3 C8 1.385(6) . ?
C3 C4 1.390(5) . ?
C4 C5 1.381(6) . ?
C5 C6 1.372(7) . ?
C6 C7 1.352(6) . ?
C7 C8 1.378(6) . ?
C15 C16 1.378(6) . ?
C15 C20 1.380(7) . ?
C16 C17 1.369(7) . ?
C17 C18 1.366(9) . ?
C18 C19 1.374(8) . ?
C19 C20 1.363(6) . ?
C39 C40 1.384(6) . ?
C39 C44 1.386(7) . ?
C40 C41 1.386(7) . ?
C41 C42 1.359(9) . ?
C42 C43 1.374(9) . ?
C43 C44 1.380(7) . ?
C33 C34 1.390(6) . ?
C33 C38 1.393(7) . ?
C34 C35 1.386(7) . ?
C35 C36 1.360(8) . ?
C36 C37 1.363(8) . ?
C37 C38 1.382(7) . ?
C45 C50 1.362(6) . ?
C45 C46 1.391(6) . ?
C46 C47 1.385(6) . ?
C47 C48 1.366(8) . ?
C48 C49 1.356(7) . ?
C49 C50 1.393(6) . ?
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
C32A F33A F33B C32B -1.9(13) . . . . ?
C31A F31A F32B C32B -39.9(6) . . . . ?
C32B F31A F32B C31A 39.9(6) . . . . ?
C31B F32A F31B C32A 42.1(5) . . . . ?
C32A F32A F31B C31B -42.1(5) . . . . ?
C15 Ge1 C1 C2 -92.9(6) . . . . ?
C9 Ge1 C1 C2 148.9(5) . . . . ?
C3 Ge1 C1 C2 29.8(6) . . . . ?
C15 Ge1 C1 F1 84.4(4) . . . . ?
C9 Ge1 C1 F1 -33.9(4) . . . . ?
C3 Ge1 C1 F1 -153.0(3) . . . . ?
F1 C1 C2 F2 178.3(5) . . . . ?
Ge1 C1 C2 F2 -4.4(9) . . . . ?
F1 C1 C2 F3 0.0(8) . . . . ?
Ge1 C1 C2 F3 177.3(4) . . . . ?
F32B F31A C31A C32B 72.7(16) . . . . ?
F32B F31A C31A C32A 92.0(16) . . . . ?
C32B F31A C31A C32A 19.3(11) . . . . ?
C32B F31A C31A F32B -72.7(16) . . . . ?
F32B F31A C31A Ge31 -89.3(15) . . . . ?
C32B F31A C31A Ge31 -161.9(14) . . . . ?
F31A F32B C31A C32B -92.6(17) . . . . ?
F31A F32B C31A C32A -96.2(16) . . . . ?
C32B F32B C31A C32A -3.6(11) . . . . ?
C32B F32B C31A F31A 92.6(17) . . . . ?
F31A F32B C31A Ge31 104.4(14) . . . . ?
C32B F32B C31A Ge31 -163.0(14) . . . . ?
C33 Ge31 C31A C32B -154(3) . . . . ?
C39 Ge31 C31A C32B 84(3) . . . . ?
C45 Ge31 C31A C32B -39(3) . . . . ?
C31B Ge31 C31A C32B 93(3) . . . . ?
C33 Ge31 C31A C32A 114.9(10) . . . . ?
C39 Ge31 C31A C32A -7.3(12) . . . . ?
C45 Ge31 C31A C32A -129.5(10) . . . . ?
C31B Ge31 C31A C32A 2.3(12) . . . . ?
C33 Ge31 C31A F31A -63.6(9) . . . . ?
C39 Ge31 C31A F31A 174.2(7) . . . . ?
C45 Ge31 C31A F31A 52.0(9) . . . . ?
C31B Ge31 C31A F31A -176(2) . . . . ?
C33 Ge31 C31A F32B -90.2(7) . . . . ?
C39 Ge31 C31A F32B 147.7(6) . . . . ?
C45 Ge31 C31A F32B 25.4(7) . . . . ?
C31B Ge31 C31A F32B 157.3(18) . . . . ?
F32A F31B C31B C32A 89.8(18) . . . . ?
F32A F31B C31B C32B 109.3(17) . . . . ?
C32A F31B C31B C32B 19.5(11) . . . . ?
C32A F31B C31B F32A -89.8(18) . . . . ?
F32A F31B C31B Ge31 -93.1(17) . . . . ?
C32A F31B C31B Ge31 177.1(15) . . . . ?
F31B F32A C31B C32A -76.5(18) . . . . ?
F31B F32A C31B C32B -77.5(17) . . . . ?
C32A F32A C31B C32B -1.0(11) . . . . ?
C32A F32A C31B F31B 76.5(18) . . . . ?
F31B F32A C31B Ge31 100.8(16) . . . . ?
C32A F32A C31B Ge31 177.3(14) . . . . ?
C33 Ge31 C31B C32A -158(17) . . . . ?
C39 Ge31 C31B C32A 87(17) . . . . ?
C45 Ge31 C31B C32A -31(17) . . . . ?
C31A Ge31 C31B C32A -84(17) . . . . ?
C33 Ge31 C31B C32B -88.2(11) . . . . ?
C39 Ge31 C31B C32B 157.2(11) . . . . ?
C45 Ge31 C31B C32B 38.6(12) . . . . ?
C31A Ge31 C31B C32B -14.3(12) . . . . ?
C33 Ge31 C31B F31B 118.6(9) . . . . ?
C39 Ge31 C31B F31B 4.0(10) . . . . ?
C45 Ge31 C31B F31B -114.5(9) . . . . ?
C31A Ge31 C31B F31B -167(2) . . . . ?
C33 Ge31 C31B F32A 93.7(8) . . . . ?
C39 Ge31 C31B F32A -20.8(8) . . . . ?
C45 Ge31 C31B F32A -139.4(7) . . . . ?
C31A Ge31 C31B F32A 168(2) . . . . ?
C15 Ge1 C9 C10 29.5(4) . . . . ?
C3 Ge1 C9 C10 -94.4(4) . . . . ?
C1 Ge1 C9 C10 145.7(4) . . . . ?
C15 Ge1 C9 C14 -153.9(3) . . . . ?
C3 Ge1 C9 C14 82.2(4) . . . . ?
C1 Ge1 C9 C14 -37.7(4) . . . . ?
C14 C9 C10 C11 -1.8(7) . . . . ?
Ge1 C9 C10 C11 175.0(3) . . . . ?
C9 C10 C11 C12 1.6(7) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
C12 C13 C14 C9 -0.4(7) . . . . ?
C10 C9 C14 C13 1.2(7) . . . . ?
Ge1 C9 C14 C13 -175.5(4) . . . . ?
C32B C31B C32A F31B -156.4(13) . . . . ?
F32A C31B C32A F31B 24.7(7) . . . . ?
Ge31 C31B C32A F31B -85(17) . . . . ?
C32B C31B C32A C31A 12.2(17) . . . . ?
F31B C31B C32A C31A 168.6(17) . . . . ?
F32A C31B C32A C31A -166.7(16) . . . . ?
Ge31 C31B C32A C31A 84(17) . . . . ?
C32B C31B C32A F33A 10(5) . . . . ?
F31B C31B C32A F33A 167(5) . . . . ?
F32A C31B C32A F33A -169(5) . . . . ?
Ge31 C31B C32A F33A 82(18) . . . . ?
C32B C31B C32A F32A 178.9(13) . . . . ?
F31B C31B C32A F32A -24.7(7) . . . . ?
Ge31 C31B C32A F32A -110(17) . . . . ?
F32A F31B C32A C31B -93.2(18) . . . . ?
F32A F31B C32A C31A -99.7(18) . . . . ?
C31B F31B C32A C31A -6.6(10) . . . . ?
F32A F31B C32A F33A 91.1(18) . . . . ?
C31B F31B C32A F33A -175.7(17) . . . . ?
C31B F31B C32A F32A 93.2(18) . . . . ?
C32B C31A C32A C31B -164(2) . . . . ?
F31A C31A C32A C31B 176(2) . . . . ?
F32B C31A C32A C31B -160(2) . . . . ?
Ge31 C31A C32A C31B -3.0(16) . . . . ?
C32B C31A C32A F31B -151.2(17) . . . . ?
F31A C31A C32A F31B -172.0(10) . . . . ?
F32B C31A C32A F31B -147.6(10) . . . . ?
Ge31 C31A C32A F31B 9.4(17) . . . . ?
C32B C31A C32A F33A 15.7(16) . . . . ?
F31A C31A C32A F33A -5.1(18) . . . . ?
F32B C31A C32A F33A 19.3(17) . . . . ?
Ge31 C31A C32A F33A 176.3(10) . . . . ?
C32B C31A C32A F32A -178.4(16) . . . . ?
F31A C31A C32A F32A 160.9(10) . . . . ?
F32B C31A C32A F32A -174.7(9) . . . . ?
Ge31 C31A C32A F32A -17.8(16) . . . . ?
F33B F33A C32A C31B -8(5) . . . . ?
C32B F33A C32A C31B -10(4) . . . . ?
F33B F33A C32A F31B 157.8(15) . . . . ?
C32B F33A C32A F31B 155.4(17) . . . . ?
F33B F33A C32A C31A -9(2) . . . . ?
C32B F33A C32A C31A -11.5(12) . . . . ?
F33B F33A C32A F32A -175.4(15) . . . . ?
C32B F33A C32A F32A -177.8(16) . . . . ?
F31B F32A C32A C31B 84.0(18) . . . . ?
C31B F32A C32A F31B -84.0(18) . . . . ?
F31B F32A C32A C31A 91.8(18) . . . . ?
C31B F32A C32A C31A 7.8(9) . . . . ?
F31B F32A C32A F33A -99.7(18) . . . . ?
C31B F32A C32A F33A 176.3(16) . . . . ?
C32A C31A C32B F31A -157.2(13) . . . . ?
F32B C31A C32B F31A 27.0(7) . . . . ?
Ge31 C31A C32B F31A 100(3) . . . . ?
C32A C31A C32B C31B 12.4(18) . . . . ?
F31A C31A C32B C31B 169.6(17) . . . . ?
F32B C31A C32B C31B -163.4(16) . . . . ?
Ge31 C31A C32B C31B -90(3) . . . . ?
C32A C31A C32B F32B 175.8(13) . . . . ?
F31A C31A C32B F32B -27.0(7) . . . . ?
Ge31 C31A C32B F32B 73(3) . . . . ?
C32A C31A C32B F33B -32(3) . . . . ?
F31A C31A C32B F33B 125(3) . . . . ?
F32B C31A C32B F33B 152(3) . . . . ?
Ge31 C31A C32B F33B -135(3) . . . . ?
C32A C31A C32B F33A -13.3(12) . . . . ?
F31A C31A C32B F33A 143.9(18) . . . . ?
F32B C31A C32B F33A 170.9(19) . . . . ?
Ge31 C31A C32B F33A -116(3) . . . . ?
F32B F31A C32B C31A -108.3(16) . . . . ?
F32B F31A C32B C31B -114.1(15) . . . . ?
C31A F31A C32B C31B -5.8(9) . . . . ?
C31A F31A C32B F32B 108.3(16) . . . . ?
F32B F31A C32B F33B 94.0(16) . . . . ?
C31A F31A C32B F33B -157.7(17) . . . . ?
F32B F31A C32B F33A 110.1(18) . . . . ?
C31A F31A C32B F33A -141.7(19) . . . . ?
C32A C31B C32B C31A -164(2) . . . . ?
F31B C31B C32B C31A 176(2) . . . . ?
F32A C31B C32B C31A -162(2) . . . . ?
Ge31 C31B C32B C31A 19.3(16) . . . . ?
C32A C31B C32B F31A -152.7(16) . . . . ?
F31B C31B C32B F31A -172.7(10) . . . . ?
F32A C31B C32B F31A -151.7(9) . . . . ?
Ge31 C31B C32B F31A 30.1(16) . . . . ?
C32A C31B C32B F32B 177.4(17) . . . . ?
F31B C31B C32B F32B 157.4(11) . . . . ?
F32A C31B C32B F32B 178.4(10) . . . . ?
Ge31 C31B C32B F32B 0.2(17) . . . . ?
C32A C31B C32B F33B -5.4(14) . . . . ?
F31B C31B C32B F33B -25.4(17) . . . . ?
F32A C31B C32B F33B -4.3(17) . . . . ?
Ge31 C31B C32B F33B 177.4(9) . . . . ?
C32A C31B C32B F33A -2.6(11) . . . . ?
F31B C31B C32B F33A -22.6(12) . . . . ?
F32A C31B C32B F33A -1.6(12) . . . . ?
Ge31 C31B C32B F33A -179.8(7) . . . . ?
F31A F32B C32B C31A 68.6(15) . . . . ?
C31A F32B C32B F31A -68.6(15) . . . . ?
F31A F32B C32B C31B 78.5(17) . . . . ?
C31A F32B C32B C31B 10.0(9) . . . . ?
F31A F32B C32B F33B -99.0(16) . . . . ?
C31A F32B C32B F33B -167.6(17) . . . . ?
F31A F32B C32B F33A -101.4(19) . . . . ?
C31A F32B C32B F33A -170(2) . . . . ?
F33A F33B C32B C31A 34(3) . . . . ?
F33A F33B C32B F31A 152.5(15) . . . . ?
F33A F33B C32B C31B 6(2) . . . . ?
F33A F33B C32B F32B -176.2(15) . . . . ?
F33B F33A C32B C31A -161(2) . . . . ?
C32A F33A C32B C31A 16.0(15) . . . . ?
F33B F33A C32B F31A -37(2) . . . . ?
C32A F33A C32B F31A 140.1(19) . . . . ?
F33B F33A C32B C31B -174.7(17) . . . . ?
C32A F33A C32B C31B 2.4(10) . . . . ?
F33B F33A C32B F32B 5(2) . . . . ?
C32A F33A C32B F32B -178(2) . . . . ?
C32A F33A C32B F33B 177(2) . . . . ?
C15 Ge1 C3 C8 53.7(4) . . . . ?
C9 Ge1 C3 C8 176.6(3) . . . . ?
C1 Ge1 C3 C8 -66.3(4) . . . . ?
C15 Ge1 C3 C4 -124.8(3) . . . . ?
C9 Ge1 C3 C4 -1.9(4) . . . . ?
C1 Ge1 C3 C4 115.3(4) . . . . ?
C8 C3 C4 C5 0.5(7) . . . . ?
Ge1 C3 C4 C5 179.0(4) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C5 C6 C7 C8 0.0(8) . . . . ?
C6 C7 C8 C3 0.4(7) . . . . ?
C4 C3 C8 C7 -0.7(6) . . . . ?
Ge1 C3 C8 C7 -179.1(3) . . . . ?
C9 Ge1 C15 C16 64.9(4) . . . . ?
C9 Ge1 C15 C16 -172.7(4) . . . . ?
C1 Ge1 C15 C16 -50.7(4) . . . . ?
C9 Ge1 C15 C20 -114.6(4) . . . . ?
C3 Ge1 C15 C20 7.9(4) . . . . ?
C1 Ge1 C15 C20 129.9(4) . . . . ?
C20 C15 C16 C17 2.9(8) . . . . ?
Ge1 C15 C16 C17 -176.6(4) . . . . ?
C15 C16 C17 C18 -3.2(9) . . . . ?
C16 C17 C18 C19 2.2(9) . . . . ?
C17 C18 C19 C20 -1.0(9) . . . . ?
C18 C19 C20 C15 0.7(8) . . . . ?
C16 C15 C20 C19 -1.6(7) . . . . ?
Ge1 C15 C20 C19 177.8(4) . . . . ?
C33 Ge31 C39 C40 -57.5(4) . . . . ?
C45 Ge31 C39 C40 178.9(4) . . . . ?
C31B Ge31 C39 C40 59.7(5) . . . . ?
C31A Ge31 C39 C40 62.9(5) . . . . ?
C33 Ge31 C39 C44 119.5(4) . . . . ?
C43 Ge31 C39 C44 -4.1(5) . . . . ?
C31B Ge31 C39 C44 -123.3(5) . . . . ?
C31A Ge31 C39 C44 -120.1(5) . . . . ?
C44 C39 C40 C41 0.2(8) . . . . ?
Ge31 C39 C40 C41 177.4(4) . . . . ?
C39 C40 C41 C42 -0.5(9) . . . . ?
C40 C41 C42 C43 0.1(10) . . . . ?
C41 C42 C43 C44 0.6(10) . . . . ?
C42 C43 C44 C39 -0.9(9) . . . . ?
C40 C39 C44 C43 0.5(8) . . . . ?
Ge31 C39 C44 C43 -176.6(4) . . . . ?
C39 Ge31 C33 C34 139.6(4) . . . . ?
C43 Ge31 C33 C34 -96.2(4) . . . . ?
C31B Ge31 C33 C34 31.8(4) . . . . ?
C31A Ge31 C33 C34 12.1(4) . . . . ?
C39 Ge31 C33 C38 -41.4(4) . . . . ?
C45 Ge31 C33 C38 82.9(4) . . . . ?
C31B Ge31 C33 C38 -149.1(4) . . . . ?
C31A Ge31 C33 C38 -168.9(4) . . . . ?
C38 C33 C34 C35 -0.1(6) . . . . ?
Ge31 C33 C34 C35 179.0(4) . . . . ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C34 C35 C36 C37 0.8(8) . . . . ?
C35 C36 C37 C38 -0.2(7) . . . . ?
C36 C37 C38 C33 -0.6(7) . . . . ?
C34 C33 C38 C37 0.7(6) . . . . ?
Ge31 C33 C38 C37 -178.4(3) . . . . ?
C33 Ge31 C45 C50 172.4(4) . . . . ?
C39 Ge31 C45 C50 -65.2(4) . . . . ?
C31B Ge31 C45 C50 44.9(5) . . . . ?
C31A Ge31 C45 C50 60.8(4) . . . . ?
C33 Ge31 C45 C46 -7.6(4) . . . . ?
C39 Ge31 C45 C46 114.9(4) . . . . ?
C31B Ge31 C45 C46 -135.1(4) . . . . ?
C31A Ge31 C45 C46 -119.2(4) . . . . ?
C50 C45 C46 C47 -1.4(7) . . . . ?
Ge31 C45 C46 C47 178.6(4) . . . . ?
C45 C46 C47 C48 0.6(8) . . . . ?
C46 C47 C48 C49 -0.1(8) . . . . ?
C63 C48 C49 C50 0.4(8) . . . . ?
C46 C45 C50 C49 1.7(7) . . . . ?
Ge31 C45 C50 C49 -178.3(4) . . . . ?
C48 C49 C50 C45 -1.3(8) . . . . ?
