#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001627.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_7001627
loop_
_publ_author_name
'Krummenacher, Ivo'
'Fernández, Ignacio'
'Rüegger, Heinz'
'Weigend, Florian'
'Breher, Frank'
_publ_section_title
;
 Neutral and cationic main group element cages of germanium(ii) with
 pyrazolyl ligands: solid state structures, DFT calculations and
 advanced solution NMR investigations
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              5335
_journal_page_last               5347
_journal_paper_doi               10.1039/b901711a
_journal_year                    2009
_chemical_formula_moiety         'C15 H3 F18 Ge2 N6, C F3 O3 S'
_chemical_formula_sum            'C16 H3 F21 Ge2 N6 O3 S'
_chemical_formula_weight         903.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.789(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.664(1)
_cell_length_b                   11.6115(6)
_cell_length_c                   15.4412(8)
_cell_measurement_reflns_used    11541
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.19
_cell_volume                     2786.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex with CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11541
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  0.4948
_exptl_absorpt_correction_T_min  0.3079
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped crystal'
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         5899
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0535P)²+0.2682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                5758
_reflns_number_total             5899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901711a.txt
_cod_data_source_block           Ge2CF3CF3cat
_cod_original_cell_volume        2786.3(3)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7001627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.443278(17) 0.47728(2) 0.68872(2) 0.02479(8) Uani 1 1 d . . .
N1 N 0.58390(15) 0.4047(2) 0.93068(18) 0.0238(5) Uani 1 1 d . . .
Ge2 Ge 0.52836(2) 0.24591(2) 0.90483(2) 0.02557(8) Uani 1 1 d . . .
N2 N 0.55330(15) 0.4884(2) 0.85346(19) 0.0243(5) Uani 1 1 d . . .
S3 S 0.23325(4) 0.32254(6) 0.42831(6) 0.02713(15) Uani 1 1 d . . .
N3 N 0.41353(15) 0.3422(2) 0.8301(2) 0.0253(5) Uani 1 1 d . . .
N4 N 0.38246(15) 0.4220(2) 0.7497(2) 0.0271(5) Uani 1 1 d . . .
N5 N 0.49227(15) 0.2300(2) 0.7503(2) 0.0240(5) Uani 1 1 d . . .
N6 N 0.48979(14) 0.3203(2) 0.69250(18) 0.0222(4) Uani 1 1 d . . .
O10 O 0.17424(15) 0.2926(2) 0.4515(2) 0.0372(5) Uani 1 1 d . . .
F10 F 0.64566(18) 0.7682(2) 0.9043(2) 0.0614(7) Uani 1 1 d . . .
C10 C 0.5918(2) 0.6856(3) 0.8377(3) 0.0337(6) Uani 1 1 d . . .
F11 F 0.51203(15) 0.72448(18) 0.7879(2) 0.0484(5) Uani 1 1 d . . .
O11 O 0.31796(15) 0.3530(2) 0.5243(2) 0.0458(6) Uani 1 1 d . . .
C11 C 0.60801(18) 0.5778(2) 0.9000(2) 0.0252(5) Uani 1 1 d . . .
F12 F 0.6006(2) 0.6708(2) 0.7602(2) 0.0587(6) Uani 1 1 d . . .
O12 O 0.19753(18) 0.3940(3) 0.3351(2) 0.0498(6) Uani 1 1 d . . .
C12 C 0.67420(19) 0.5542(3) 1.0081(2) 0.0305(6) Uani 1 1 d . . .
H12 H 0.7212 0.6025 1.0601 0.037 Uiso 1 1 calc R . .
C13 C 0.65677(18) 0.4456(3) 1.0235(2) 0.0271(6) Uani 1 1 d . . .
F13 F 0.72813(19) 0.4537(2) 1.21115(17) 0.0644(8) Uani 1 1 d . . .
F14 F 0.78102(14) 0.3409(2) 1.15785(18) 0.0490(5) Uani 1 1 d . . .
C14 C 0.7081(2) 0.3827(3) 1.1315(2) 0.0339(7) Uani 1 1 d . . .
F15 F 0.66499(15) 0.2945(2) 1.13230(17) 0.0510(5) Uani 1 1 d . . .
C20 C 0.2596(2) 0.5621(3) 0.6487(3) 0.0456(9) Uani 1 1 d D . .
C21 C 0.31018(19) 0.4666(3) 0.7288(3) 0.0322(7) Uani 1 1 d . B .
C22 C 0.2935(2) 0.4162(3) 0.7944(3) 0.0353(7) Uani 1 1 d . . .
H22 H 0.2472 0.4315 0.7967 0.042 Uiso 1 1 calc R B .
C23 C 0.35984(19) 0.3377(3) 0.8563(2) 0.0297(6) Uani 1 1 d . B .
F23 F 0.45234(18) 0.2787(3) 1.03871(19) 0.0603(7) Uani 1 1 d . B .
F24 F 0.3773(2) 0.1492(2) 0.9211(2) 0.0679(8) Uani 1 1 d . B .
C24 C 0.3759(3) 0.2594(3) 0.9429(3) 0.0407(8) Uani 1 1 d . . .
F25 F 0.3190(3) 0.2742(4) 0.9600(4) 0.1009(14) Uani 1 1 d . B .
C30 C 0.4981(2) 0.3535(3) 0.5396(3) 0.0373(7) Uani 1 1 d D . .
C31 C 0.49362(17) 0.2782(3) 0.6149(2) 0.0253(5) Uani 1 1 d . A .
C32 C 0.4985(2) 0.1599(3) 0.6198(3) 0.0309(6) Uani 1 1 d . . .
H32 H 0.5019 0.1087 0.5746 0.037 Uiso 1 1 calc R A .
C33 C 0.49711(19) 0.1334(2) 0.7055(2) 0.0278(6) Uani 1 1 d . A .
C34 C 0.4965(3) 0.0149(3) 0.7441(3) 0.0403(8) Uani 1 1 d D . .
C90 C 0.2522(2) 0.1844(3) 0.3898(3) 0.0373(7) Uani 1 1 d . . .
F90 F 0.29029(17) 0.1099(2) 0.4718(2) 0.0559(6) Uani 1 1 d . . .
F91 F 0.17800(16) 0.1370(3) 0.3075(2) 0.0701(9) Uani 1 1 d . . .
F92 F 0.30239(18) 0.1949(2) 0.3607(2) 0.0597(6) Uani 1 1 d . . .
F30 F 0.5201(6) 0.2982(8) 0.4865(6) 0.078(3) Uani 0.50 1 d PDU A 1
F31 F 0.5508(5) 0.4427(7) 0.5915(9) 0.056(3) Uani 0.50 1 d PDU A 1
F32 F 0.4221(4) 0.4044(7) 0.4635(5) 0.059(2) Uani 0.50 1 d PDU A 1
F30' F 0.5590(5) 0.3077(7) 0.5362(7) 0.071(2) Uani 0.50 1 d PDU A 2
F31' F 0.5254(5) 0.4587(6) 0.5797(9) 0.054(2) Uani 0.50 1 d PDU A 2
F32' F 0.4280(4) 0.3615(8) 0.4403(5) 0.073(3) Uani 0.50 1 d PDU A 2
F20 F 0.1766(7) 0.5304(12) 0.5926(13) 0.056(4) Uani 0.20 1 d PDU B 1
F21 F 0.2698(13) 0.5782(16) 0.5727(14) 0.049(5) Uani 0.20 1 d PDU B 1
F22 F 0.2681(9) 0.6561(10) 0.6945(11) 0.050(4) Uani 0.20 1 d PDU B 1
F20' F 0.2500(4) 0.5481(5) 0.5570(4) 0.0566(13) Uani 0.80 1 d PDU B 2
F21' F 0.3029(4) 0.6618(4) 0.6899(4) 0.098(2) Uani 0.80 1 d PDU B 2
F22' F 0.1857(3) 0.5769(6) 0.6247(5) 0.101(2) Uani 0.80 1 d PDU B 2
F33 F 0.5380(4) -0.0557(6) 0.7189(6) 0.0539(16) Uani 0.50 1 d PDU A 1
F34 F 0.5370(5) 0.0033(10) 0.8470(4) 0.061(3) Uani 0.50 1 d PDU A 1
F35 F 0.4196(4) -0.0262(9) 0.6881(7) 0.081(3) Uani 0.50 1 d PDU A 1
F33' F 0.4979(7) -0.0641(7) 0.6848(7) 0.098(4) Uani 0.50 1 d PDU A 2
F34' F 0.5600(5) -0.0020(11) 0.8467(5) 0.061(3) Uani 0.50 1 d PDU A 2
F35' F 0.4260(4) -0.0014(9) 0.7350(9) 0.104(4) Uani 0.50 1 d PDU A 2
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_
_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
N6 Ge1 N4 94.96(9) . . ?
N6 Ge1 N2 84.74(9) . . ?
N4 Ge1 N2 85.41(10) . . ?
C13 N1 N2 107.0(2) . . ?
C13 N1 Ge2 128.0(2) . . ?
N2 N1 Ge2 125.04(18) . . ?
N5 Ge2 N1 94.09(9) . . ?
N5 Ge2 N3 85.41(10) . . ?
N1 Ge2 N3 83.95(9) . . ?
C11 N2 N1 107.7(2) . . ?
C11 N2 Ge1 125.96(19) . . ?
N1 N2 Ge1 126.27(18) . . ?
O12 S3 O11 116.23(18) . . ?
O12 S3 O10 114.62(16) . . ?
O11 S3 O10 113.65(16) . . ?
O12 S3 C90 104.84(18) . . ?
O11 S3 C90 102.25(15) . . ?
O10 S3 C90 102.94(16) . . ?
C23 N3 N4 107.8(2) . . ?
C23 N3 Ge2 126.0(2) . . ?
N4 N3 Ge2 126.19(18) . . ?
C21 N4 N3 107.3(3) . . ?
C21 N4 Ge1 126.9(2) . . ?
N3 N4 Ge1 125.30(18) . . ?
C33 N5 N6 106.9(2) . . ?
C33 N5 Ge2 126.25(19) . . ?
N6 N5 Ge2 123.04(19) . . ?
C31 N6 N5 107.9(2) . . ?
C31 N6 Ge1 125.15(19) . . ?
N5 N6 Ge1 123.23(18) . . ?
F12 C10 F10 108.1(3) . . ?
F12 C10 F11 106.5(3) . . ?
F10 C10 F11 107.5(3) . . ?
F12 C10 C11 112.4(3) . . ?
F10 C10 C11 110.6(3) . . ?
F11 C10 C11 111.6(3) . . ?
N2 C11 C12 110.3(3) . . ?
N2 C11 C10 121.3(3) . . ?
C12 C11 C10 128.3(3) . . ?
C13 C12 C11 104.1(3) . . ?
C13 C12 H12 128.0 . . ?
C11 C12 H12 128.0 . . ?
N1 C13 C12 110.9(3) . . ?
N1 C13 C14 124.1(3) . . ?
C12 C13 C14 124.8(3) . . ?
F14 C14 F13 107.1(3) . . ?
F14 C14 F15 107.0(3) . . ?
F13 C14 F15 107.3(3) . . ?
F14 C14 C13 112.6(3) . . ?
F13 C14 C13 110.0(3) . . ?
F15 C14 C13 112.6(3) . . ?
F22 C20 F22' 77.3(6) . . ?
F22 C20 F20' 126.4(8) . . ?
F22' C20 F20' 108.4(4) . . ?
F22 C20 F21 109.7(8) . . ?
F22' C20 F21 119.3(10) . . ?
F22' C20 F21' 107.5(4) . . ?
F20' C20 F21' 104.2(5) . . ?
F21 C20 F21' 84.3(8) . . ?
F22 C20 F20 106.9(7) . . ?
F20' C20 F20 87.4(8) . . ?
F21 C20 F20 104.5(8) . . ?
F21' C20 F20 134.9(7) . . ?
F22 C20 C21 112.8(8) . . ?
F22' C20 C21 113.8(4) . . ?
F20' C20 C21 112.4(4) . . ?
F21 C20 C21 117.0(9) . . ?
F21' C20 C21 109.9(3) . . ?
F20 C20 C21 105.0(8) . . ?
N4 C21 C22 110.6(3) . . ?
N4 C21 C20 123.3(3) . . ?
C22 C21 C20 126.0(3) . . ?
C21 C22 C23 103.9(3) . . ?
C21 C22 H22 128.1 . . ?
C23 C22 H22 128.1 . . ?
N3 C23 C22 110.4(3) . . ?
N3 C23 C24 121.5(3) . . ?
C22 C23 C24 128.0(3) . . ?
F25 C24 F24 109.3(4) . . ?
F25 C24 F23 106.0(4) . . ?
F24 C24 F23 105.0(3) . . ?
F25 C24 C23 111.5(3) . . ?
F24 C24 C23 112.9(3) . . ?
F23 C24 C23 111.8(3) . . ?
F32' C30 F30 79.2(5) . . ?
F32' C30 F31' 108.7(6) . . ?
F30 C30 F31' 123.4(8) . . ?
F32' C30 F31 122.0(8) . . ?
F30 C30 F31 108.9(6) . . ?
F32' C30 F30' 108.1(5) . . ?
F31' C30 F30' 105.6(5) . . ?
F31 C30 F30' 86.9(6) . . ?
F30 C30 F32 106.6(5) . . ?
F31' C30 F32 85.3(6) . . ?
F31 C30 F32 102.9(5) . . ?
F30' C30 F32 132.9(5) . . ?
F32' C30 C31 115.8(5) . . ?
F30 C30 C31 113.6(5) . . ?
F31' C30 C31 112.0(6) . . ?
F31 C30 C31 112.4(6) . . ?
F30' C30 C31 106.1(4) . . ?
F32 C30 C31 111.8(4) . . ?
N6 C31 C32 110.9(3) . . ?
N6 C31 C30 122.9(3) . . ?
C32 C31 C30 126.1(3) . . ?
C33 C32 C31 103.6(3) . . ?
C33 C32 H32 128.2 . . ?
C31 C32 H32 128.2 . . ?
N5 C33 C32 110.8(3) . . ?
N5 C33 C34 122.5(3) . . ?
C32 C33 C34 126.6(3) . . ?
F34 C34 F35 112.1(6) . . ?
F35 C34 F34' 128.2(8) . . ?
F34 C34 F33' 122.2(8) . . ?
F35 C34 F33' 77.9(7) . . ?
F34' C34 F33' 109.4(6) . . ?
F34 C34 F35' 86.0(7) . . ?
F34' C34 F35' 105.6(6) . . ?
F33' C34 F35' 107.3(6) . . ?
F34 C34 F33 105.4(5) . . ?
F35 C34 F33 104.3(5) . . ?
F34' C34 F33 87.8(6) . . ?
F35' C34 F33 130.8(6) . . ?
F34 C34 C33 116.1(6) . . ?
F35 C34 C33 111.3(6) . . ?
F34' C34 C33 112.8(6) . . ?
F33' C34 C33 110.8(5) . . ?
F35' C34 C33 110.6(5) . . ?
F33 C34 C33 106.6(5) . . ?
F92 C90 F90 106.5(3) . . ?
F92 C90 F91 108.9(3) . . ?
F90 C90 F91 106.8(3) . . ?
F92 C90 S3 112.0(3) . . ?
F90 C90 S3 111.8(2) . . ?
F91 C90 S3 110.5(2) . . ?
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 N6 2.024(2) . ?
Ge1 N4 2.027(3) . ?
Ge1 N2 2.103(2) . ?
N1 C13 1.347(4) . ?
N1 N2 1.359(3) . ?
N1 Ge2 2.054(2) . ?
Ge2 N5 2.039(3) . ?
Ge2 N3 2.118(2) . ?
N2 C11 1.343(4) . ?
S3 O12 1.420(3) . ?
S3 O11 1.439(2) . ?
S3 O10 1.451(2) . ?
S3 C90 1.827(4) . ?
N3 C23 1.343(4) . ?
N3 N4 1.358(3) . ?
N4 C21 1.353(4) . ?
N5 C33 1.351(4) . ?
N5 N6 1.359(3) . ?
N6 C31 1.338(4) . ?
F10 C10 1.329(4) . ?
C10 F12 1.321(4) . ?
C10 F11 1.333(4) . ?
C10 C11 1.489(4) . ?
C11 C12 1.376(4) . ?
C12 C13 1.366(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.506(4) . ?
F13 C14 1.325(4) . ?
F14 C14 1.319(4) . ?
C14 F15 1.334(4) . ?
C20 F22 1.255(9) . ?
C20 F22' 1.272(6) . ?
C20 F20' 1.319(6) . ?
C20 F21 1.319(10) . ?
C20 F21' 1.344(6) . ?
C20 F20 1.348(9) . ?
C20 C21 1.496(5) . ?
C21 C22 1.372(5) . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.482(5) . ?
F23 C24 1.332(5) . ?
F24 C24 1.328(5) . ?
C24 F25 1.308(5) . ?
C30 F32' 1.292(6) . ?
C30 F30 1.307(6) . ?
C30 F31' 1.325(7) . ?
C30 F31 1.332(7) . ?
C30 F30' 1.341(6) . ?
C30 F32 1.346(6) . ?
C30 C31 1.499(4) . ?
C31 C32 1.376(4) . ?
C32 C33 1.375(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.502(4) . ?
C34 F34 1.276(7) . ?
C34 F35 1.289(7) . ?
C34 F34' 1.298(7) . ?
C34 F33' 1.308(7) . ?
C34 F35' 1.319(7) . ?
C34 F33 1.371(6) . ?
C90 F92 1.316(4) . ?
C90 F90 1.323(4) . ?
C90 F91 1.332(4) . ?
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
C13 N1 Ge2 N5 -141.3(2) . . . . ?
N2 N1 Ge2 N5 37.0(2) . . . . ?
C13 N1 Ge2 N3 133.8(2) . . . . ?
N2 N1 Ge2 N3 -47.9(2) . . . . ?
C13 N1 N2 C11 0.5(3) . . . . ?
Ge2 N1 N2 C11 -178.12(19) . . . . ?
C13 N1 N2 Ge1 177.87(19) . . . . ?
Ge2 N1 N2 Ge1 -0.7(3) . . . . ?
N6 Ge1 N2 C11 131.5(2) . . . . ?
N4 Ge1 N2 C11 -133.0(2) . . . . ?
N6 Ge1 N2 N1 -45.4(2) . . . . ?
N4 Ge1 N2 N1 50.0(2) . . . . ?
N5 Ge2 N3 C23 140.5(3) . . . . ?
N1 Ge2 N3 C23 -124.9(3) . . . . ?
N5 Ge2 N3 N4 -41.8(2) . . . . ?
N1 Ge2 N3 N4 52.8(2) . . . . ?
C23 N3 N4 C21 0.8(3) . . . . ?
Ge2 N3 N4 C21 -177.3(2) . . . . ?
C23 N3 N4 Ge1 173.4(2) . . . . ?
Ge2 N3 N4 Ge1 -4.7(3) . . . . ?
N6 Ge1 N4 C21 -150.0(3) . . . . ?
N2 Ge1 N4 C21 125.7(3) . . . . ?
N6 Ge1 N4 N3 38.9(2) . . . . ?
N2 Ge1 N4 N3 -45.4(2) . . . . ?
N1 Ge2 N5 C33 138.9(2) . . . . ?
N3 Ge2 N5 C33 -137.5(3) . . . . ?
N1 Ge2 N5 N6 -16.0(2) . . . . ?
N3 Ge2 N5 N6 67.6(2) . . . . ?
C33 N5 N6 C31 -0.4(3) . . . . ?
Ge2 N5 N6 C31 158.75(18) . . . . ?
C33 N5 N6 Ge1 158.72(19) . . . . ?
Ge2 N5 N6 Ge1 -42.2(3) . . . . ?
N4 Ge1 N6 C31 139.9(2) . . . . ?
N2 Ge1 N6 C31 -135.2(2) . . . . ?
N4 Ge1 N6 N5 -15.5(2) . . . . ?
N2 Ge1 N6 N5 69.4(2) . . . . ?
N1 N2 C11 C12 -0.7(3) . . . . ?
Ge1 N2 C11 C12 -178.2(2) . . . . ?
N1 N2 C11 C10 -178.4(3) . . . . ?
Ge1 N2 C11 C10 4.2(4) . . . . ?
F12 C10 C11 N2 -69.6(4) . . . . ?
F10 C10 C11 N2 169.5(3) . . . . ?
F11 C10 C11 N2 49.9(4) . . . . ?
F12 C10 C11 C12 113.2(4) . . . . ?
F10 C10 C11 C12 -7.7(5) . . . . ?
F11 C10 C11 C12 -127.3(3) . . . . ?
N2 C11 C12 C13 0.7(3) . . . . ?
C10 C11 C12 C13 178.1(3) . . . . ?
N2 N1 C13 C12 0.0(3) . . . . ?
Ge2 N1 C13 C12 178.5(2) . . . . ?
N2 N1 C13 C14 175.8(3) . . . . ?
Ge2 N1 C13 C14 -5.6(4) . . . . ?
C11 C12 C13 N1 -0.4(3) . . . . ?
C11 C12 C13 C14 -176.2(3) . . . . ?
N1 C13 C14 F14 107.5(3) . . . . ?
C12 C13 C14 F14 -77.2(4) . . . . ?
N1 C13 C14 F13 -133.2(3) . . . . ?
C12 C13 C14 F13 42.2(4) . . . . ?
N1 C13 C14 F15 -13.6(4) . . . . ?
C12 C13 C14 F15 161.7(3) . . . . ?
N3 N4 C21 C22 -0.3(3) . . . . ?
Ge1 N4 C21 C22 -172.8(2) . . . . ?
N3 N4 C21 C20 176.7(3) . . . . ?
Ge1 N4 C21 C20 4.3(4) . . . . ?
F22 C20 C21 N4 -107.2(8) . . . . ?
F22' C20 C21 N4 167.1(4) . . . . ?
F20' C20 C21 N4 43.3(5) . . . . ?
F21 C20 C21 N4 21.5(9) . . . . ?
F21' C20 C21 N4 -72.3(5) . . . . ?
F20 C20 C21 N4 136.8(7) . . . . ?
F22 C20 C21 C22 69.4(8) . . . . ?
F22' C20 C21 C22 -16.3(6) . . . . ?
F20' C20 C21 C22 -140.1(4) . . . . ?
F21 C20 C21 C22 -161.9(9) . . . . ?
F21' C20 C21 C22 104.3(5) . . . . ?
F20 C20 C21 C22 -46.6(8) . . . . ?
N4 C21 C22 C23 -0.2(4) . . . . ?
C20 C21 C22 C23 -177.2(3) . . . . ?
N4 N3 C23 C22 -0.9(3) . . . . ?
Ge2 N3 C23 C22 177.1(2) . . . . ?
N4 N3 C23 C24 -179.3(3) . . . . ?
Ge2 N3 C23 C24 -1.3(4) . . . . ?
C21 C22 C23 N3 0.7(4) . . . . ?
C21 C22 C23 C24 179.0(3) . . . . ?
N3 C23 C24 F25 175.9(4) . . . . ?
C22 C23 C24 F25 -2.2(6) . . . . ?
N3 C23 C24 F24 -60.6(4) . . . . ?
C22 C23 C24 F24 121.3(4) . . . . ?
N3 C23 C24 F23 57.4(4) . . . . ?
C22 C23 C24 F23 -120.7(4) . . . . ?
N5 N6 C31 C32 0.2(3) . . . . ?
Ge1 N6 C31 C32 -158.4(2) . . . . ?
N5 N6 C31 C30 -176.0(3) . . . . ?
Ge1 N6 C31 C30 25.4(4) . . . . ?
F32' C30 C31 N6 -105.0(6) . . . . ?
F30 C30 C31 N6 165.9(5) . . . . ?
F31' C30 C31 N6 20.4(6) . . . . ?
F31 C30 C31 N6 41.7(6) . . . . ?
F30' C30 C31 N6 135.1(5) . . . . ?
F32 C30 C31 N6 -73.4(5) . . . . ?
F32' C30 C31 C32 79.5(6) . . . . ?
F30 C30 C31 C32 -9.6(6) . . . . ?
F31' C30 C31 C32 -155.1(5) . . . . ?
F31 C30 C31 C32 -133.8(5) . . . . ?
F30' C30 C31 C32 -40.4(6) . . . . ?
F32 C30 C31 C32 111.0(5) . . . . ?
N6 C31 C32 C33 0.1(3) . . . . ?
C30 C31 C32 C33 176.1(3) . . . . ?
N6 N5 C33 C32 0.4(3) . . . . ?
Ge2 N5 C33 C32 -157.8(2) . . . . ?
N6 N5 C33 C34 -176.8(3) . . . . ?
Ge2 N5 C33 C34 24.9(4) . . . . ?
C31 C32 C33 N5 -0.3(3) . . . . ?
C31 C32 C33 C34 176.8(3) . . . . ?
N5 C33 C34 F34 -37.5(7) . . . . ?
C32 C33 C34 F34 145.7(6) . . . . ?
N5 C33 C34 F35 92.4(6) . . . . ?
C32 C33 C34 F35 -84.4(6) . . . . ?
N5 C33 C34 F34' -59.8(6) . . . . ?
C32 C33 C34 F34' 123.4(6) . . . . ?
N5 C33 C34 F33' 177.2(6) . . . . ?
C32 C33 C34 F33' 0.4(7) . . . . ?
N5 C33 C34 F35' 58.3(7) . . . . ?
C32 C33 C34 F35' -118.5(6) . . . . ?
N5 C33 C34 F33 -154.5(4) . . . . ?
C32 C33 C34 F33 28.7(5) . . . . ?
O12 S3 C90 F92 57.0(3) . . . . ?
O11 S3 C90 F92 -64.7(3) . . . . ?
O10 S3 C90 F92 177.2(3) . . . . ?
O12 S3 C90 F90 176.5(2) . . . . ?
O11 S3 C90 F90 54.8(3) . . . . ?
O10 S3 C90 F90 -63.3(3) . . . . ?
O12 S3 C90 F91 -64.7(3) . . . . ?
O11 S3 C90 F91 173.6(3) . . . . ?
O10 S3 C90 F91 55.5(3) . . . . ?
