# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_GraAn1_fine
_database_code_depnum_ccdc_archive 'CCDC 2286080'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;TUM School of Natural Sciences, WACKER Institute of Silicon Chemistry and Catalysis Research Center
Germany
;
_audit_update_record             
;
2023-08-30 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

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

# start Validation Reply Form
_vrf_PLAT094_GraAn1_fine         
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.90 Report
RESPONSE: A residual electron density is found at a 1.35A distance from F22. The
data was carefully checked for unaccounted twinning, disorder, and missing
atoms. No indication of the origin of the electron density could be found. The
soundness of the structural model does not suffer from this electron density
artifact
;
# end Validation Reply Form


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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
1-MeCN
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H3 F24 Ge N O4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C14 H3 F24 Ge N O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         777.78
_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
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'
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'
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'

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

# 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_
_space_group_symop_id
_space_group_symop_operation_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                   23.5238(15)
_cell_length_b                   8.6067(5)
_cell_length_c                   21.8982(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4433.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    102
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      2.6855
_cell_measurement_theta_max      25.6469
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.068
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.330
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2992
_exptl_absorpt_coefficient_mu    1.611
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_T_max  0.7453

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F. Hanusch
scanspeed                           3
dx                                  46
2325 frames measured in 6 data sets
phi-scans with delta_phi = 0.5
omega-scans with delta_omega = 0.5
;
_diffrn_ambient_temperature      102
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Photon CMOS'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_detector                 'CMOS plate'
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            117042
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4064
# number of observed reflections (> n sig(I))
_reflns_number_gt                3029
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² 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 F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² 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     
'W=1/[Σ²(FO²)+(0.0725P)²+16.9312P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4064
_refine_ls_number_parameters     398
_refine_ls_number_restraints     270
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.384
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.116

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

# 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge Uani 0.33828(2) 0.74777(5) 0.55392(2) 1.000 0.0095(1) d U . .
F1 F Uani 0.45328(10) 0.6557(3) 0.60306(11) 1.000 0.0183(8) d U . .
F2 F Uani 0.42907(11) 0.4428(3) 0.64598(12) 1.000 0.0227(9) d U . .
F3 F Uani 0.46893(11) 0.6204(3) 0.69964(11) 1.000 0.0234(9) d U . .
F4 F Uani 0.35379(13) 0.4384(3) 0.72581(12) 1.000 0.0275(9) d U . .
F5 F Uani 0.37730(11) 0.6440(3) 0.77573(11) 1.000 0.0228(8) d U . .
F6 F Uani 0.29411(11) 0.6216(3) 0.73589(11) 1.000 0.0213(8) d U . .
F7 F Uani 0.47038(11) 0.9093(3) 0.65848(12) 1.000 0.0224(8) d U . .
F8 F Uani 0.43368(11) 0.9024(3) 0.74880(11) 1.000 0.0218(8) d U . .
F9 F Uani 0.41723(12) 1.0939(3) 0.68848(13) 1.000 0.0270(9) d U . .
F10 F Uani 0.31644(11) 0.9208(3) 0.75472(11) 1.000 0.0196(8) d U . .
F11 F Uani 0.31210(12) 1.0778(3) 0.67857(12) 1.000 0.0233(9) d U . .
F12 F Uani 0.26977(10) 0.8590(3) 0.67305(11) 1.000 0.0179(8) d U . .
F13 F Uani 0.41291(12) 0.3945(3) 0.41880(13) 1.000 0.0254(9) d U . .
F14 F Uani 0.46837(11) 0.5715(3) 0.45162(12) 1.000 0.0235(9) d U . .
F15 F Uani 0.43380(11) 0.5865(3) 0.36059(11) 1.000 0.0216(8) d U . .
F16 F Uani 0.26905(10) 0.6439(3) 0.43378(11) 1.000 0.0179(8) d U . .
F17 F Uani 0.31570(11) 0.5775(3) 0.35281(11) 1.000 0.0194(8) d U . .
F18 F Uani 0.30819(11) 0.4214(3) 0.42917(12) 1.000 0.0220(8) d U . .
F19 F Uani 0.47204(11) 0.8590(3) 0.40993(12) 1.000 0.0252(9) d U . .
F20 F Uani 0.45420(10) 0.8280(3) 0.50631(11) 1.000 0.0197(8) d U . .
F21 F Uani 0.43378(12) 1.0415(3) 0.46236(13) 1.000 0.0256(9) d U . .
F22 F Uani 0.38039(11) 0.8497(3) 0.33230(11) 1.000 0.0231(9) d U . .
F23 F Uani 0.29705(11) 0.8770(3) 0.37096(11) 1.000 0.0222(8) d U . .
F24 F Uani 0.35838(13) 1.0560(3) 0.38287(12) 1.000 0.0264(9) d U . .
O1 O Uani 0.33775(12) 0.6162(3) 0.61940(13) 1.000 0.0130(8) d U . .
O2 O Uani 0.36771(13) 0.8946(3) 0.60270(13) 1.000 0.0129(9) d U . .
O3 O Uani 0.36521(12) 0.5988(3) 0.50537(13) 1.000 0.0128(9) d U . .
O4 O Uani 0.33989(12) 0.8794(3) 0.48814(13) 1.000 0.0128(9) d U . .
N1 N Uani 0.25610(16) 0.7508(4) 0.55370(15) 1.000 0.0142(11) d U . .
C1 C Uani 0.37170(18) 0.6672(5) 0.66746(18) 1.000 0.0122(11) d U . .
C2 C Uani 0.37074(18) 0.8543(5) 0.66481(19) 1.000 0.0135(11) d U . .
C3 C Uani 0.37008(19) 0.6381(5) 0.44360(19) 1.000 0.0135(11) d U . .
C4 C Uani 0.37340(19) 0.8254(5) 0.44096(18) 1.000 0.0119(11) d U . .
C5 C Uani 0.43200(19) 0.5960(5) 0.6550(2) 1.000 0.0167(12) d U . .
C6 C Uani 0.3487(2) 0.5926(5) 0.7275(2) 1.000 0.0180(14) d U . .
C7 C Uani 0.4243(2) 0.9404(6) 0.6904(2) 1.000 0.0187(12) d U . .
C8 C Uani 0.3163(2) 0.9284(5) 0.6941(2) 1.000 0.0160(12) d U . .
C9 C Uani 0.42202(19) 0.5467(6) 0.4181(2) 1.000 0.0177(12) d U . .
C10 C Uani 0.31529(19) 0.5703(5) 0.4133(2) 1.000 0.0153(12) d U . .
C11 C Uani 0.4349(2) 0.8893(6) 0.4539(2) 1.000 0.0173(14) d U . .
C12 C Uani 0.3521(2) 0.9030(5) 0.38057(19) 1.000 0.0157(12) d U . .
C13 C Uani 0.2077(2) 0.7488(5) 0.55307(19) 1.000 0.0137(12) d U . .
C14 C Uani 0.1462(2) 0.7449(6) 0.5518(2) 1.000 0.0227(14) d U . .
H14A H Uiso 0.13343 0.69242 0.51453 1.000 0.0340 c RU . .
H14B H Uiso 0.13139 0.85131 0.55243 1.000 0.0340 c RU . .
H14C H Uiso 0.13216 0.68830 0.58758 1.000 0.0340 c RU . .


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

# 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 O1 1.827(3) . . yes
Ge1 O2 1.794(3) . . yes
Ge1 O3 1.782(3) . . yes
Ge1 O4 1.833(3) . . yes
Ge1 N1 1.933(4) . . yes
F1 C5 1.345(5) . . yes
F2 C5 1.335(5) . . yes
F3 C5 1.325(5) . . yes
F4 C6 1.333(5) . . yes
F5 C6 1.328(5) . . yes
F6 C6 1.321(5) . . yes
F7 C7 1.317(5) . . yes
F8 C7 1.338(5) . . yes
F9 C7 1.332(6) . . yes
F10 C8 1.329(5) . . yes
F11 C8 1.334(5) . . yes
F12 C8 1.329(5) . . yes
F13 C9 1.327(6) . . yes
F14 C9 1.332(5) . . yes
F15 C9 1.334(5) . . yes
F16 C10 1.336(5) . . yes
F17 C10 1.326(5) . . yes
F18 C10 1.338(5) . . yes
F19 C11 1.326(5) . . yes
F20 C11 1.342(5) . . yes
F21 C11 1.323(6) . . yes
F22 C12 1.331(5) . . yes
F23 C12 1.331(5) . . yes
F24 C12 1.326(5) . . yes
O1 C1 1.392(5) . . yes
O2 C2 1.405(5) . . yes
O3 C3 1.399(5) . . yes
O4 C4 1.380(5) . . yes
N1 C13 1.139(6) . . yes
C1 C2 1.612(6) . . no
C1 C5 1.569(6) . . no
C1 C6 1.560(6) . . no
C2 C7 1.565(6) . . no
C2 C8 1.568(6) . . no
C3 C4 1.615(6) . . no
C3 C9 1.557(6) . . no
C3 C10 1.563(6) . . no
C4 C11 1.573(7) . . no
C4 C12 1.564(6) . . no
C13 C14 1.447(7) . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 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
O1 Ge1 O2 88.39(12) . . . yes
O1 Ge1 O3 91.42(12) . . . yes
O1 Ge1 O4 179.20(13) . . . yes
O1 Ge1 N1 90.20(13) . . . yes
O2 Ge1 O3 136.47(13) . . . yes
O2 Ge1 O4 91.41(12) . . . yes
O2 Ge1 N1 112.20(14) . . . yes
O3 Ge1 O4 88.20(12) . . . yes
O3 Ge1 N1 111.33(14) . . . yes
O4 Ge1 N1 90.59(13) . . . yes
Ge1 O1 C1 113.2(2) . . . yes
Ge1 O2 C2 115.0(2) . . . yes
Ge1 O3 C3 115.6(2) . . . yes
Ge1 O4 C4 113.1(2) . . . yes
Ge1 N1 C13 178.3(4) . . . yes
O1 C1 C2 106.3(3) . . . yes
O1 C1 C5 105.3(3) . . . yes
O1 C1 C6 108.0(3) . . . yes
C2 C1 C5 113.4(3) . . . no
C2 C1 C6 115.9(3) . . . no
C5 C1 C6 107.4(3) . . . no
O2 C2 C1 106.4(3) . . . yes
O2 C2 C7 105.7(3) . . . yes
O2 C2 C8 104.7(3) . . . yes
C1 C2 C7 116.7(4) . . . no
C1 C2 C8 113.8(3) . . . no
C7 C2 C8 108.6(3) . . . no
O3 C3 C4 106.3(3) . . . yes
O3 C3 C9 106.8(3) . . . yes
O3 C3 C10 104.6(3) . . . yes
C4 C3 C9 117.0(4) . . . no
C4 C3 C10 113.4(3) . . . no
C9 C3 C10 107.8(3) . . . no
O4 C4 C3 106.4(3) . . . yes
O4 C4 C11 105.8(3) . . . yes
O4 C4 C12 107.8(3) . . . yes
C3 C4 C11 112.8(4) . . . no
C3 C4 C12 116.2(3) . . . no
C11 C4 C12 107.3(3) . . . no
F1 C5 F2 105.8(3) . . . yes
F1 C5 F3 108.6(3) . . . yes
F1 C5 C1 109.5(3) . . . yes
F2 C5 F3 107.4(3) . . . yes
F2 C5 C1 111.4(3) . . . yes
F3 C5 C1 113.8(3) . . . yes
F4 C6 F5 108.0(3) . . . yes
F4 C6 F6 106.2(4) . . . yes
F4 C6 C1 110.8(3) . . . yes
F5 C6 F6 108.6(3) . . . yes
F5 C6 C1 110.9(4) . . . yes
F6 C6 C1 112.1(4) . . . yes
F7 C7 F8 108.8(4) . . . yes
F7 C7 F9 106.7(4) . . . yes
F7 C7 C2 112.1(4) . . . yes
F8 C7 F9 107.0(4) . . . yes
F8 C7 C2 111.0(4) . . . yes
F9 C7 C2 111.0(4) . . . yes
F10 C8 F11 107.6(3) . . . yes
F10 C8 F12 109.0(4) . . . yes
F10 C8 C2 112.7(4) . . . yes
F11 C8 F12 106.5(4) . . . yes
F11 C8 C2 110.4(4) . . . yes
F12 C8 C2 110.4(3) . . . yes
F13 C9 F14 106.5(4) . . . yes
F13 C9 F15 107.3(4) . . . yes
F13 C9 C3 111.6(4) . . . yes
F14 C9 F15 108.0(4) . . . yes
F14 C9 C3 111.3(4) . . . yes
F15 C9 C3 111.8(4) . . . yes
F16 C10 F17 108.6(3) . . . yes
F16 C10 F18 105.4(3) . . . yes
F16 C10 C3 110.6(3) . . . yes
F17 C10 F18 107.8(3) . . . yes
F17 C10 C3 113.6(4) . . . yes
F18 C10 C3 110.5(3) . . . yes
F19 C11 F20 108.7(4) . . . yes
F19 C11 F21 108.0(4) . . . yes
F19 C11 C4 114.0(4) . . . yes
F20 C11 F21 106.0(4) . . . yes
F20 C11 C4 109.1(4) . . . yes
F21 C11 C4 110.7(4) . . . yes
F22 C12 F23 107.6(3) . . . yes
F22 C12 F24 108.5(3) . . . yes
F22 C12 C4 111.4(4) . . . yes
F23 C12 F24 106.3(4) . . . yes
F23 C12 C4 111.9(3) . . . yes
F24 C12 C4 110.9(3) . . . yes
N1 C13 C14 179.4(5) . . . yes
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 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
O2 Ge1 O1 C1 -16.1(3) . . . . no
O3 Ge1 O1 C1 120.3(3) . . . . no
N1 Ge1 O1 C1 -128.3(3) . . . . no
O1 Ge1 O2 C2 -6.6(3) . . . . no
O3 Ge1 O2 C2 -97.0(3) . . . . no
O4 Ge1 O2 C2 174.2(3) . . . . no
N1 Ge1 O2 C2 83.0(3) . . . . no
O1 Ge1 O3 C3 175.2(3) . . . . no
O2 Ge1 O3 C3 -95.6(3) . . . . no
O4 Ge1 O3 C3 -5.5(3) . . . . no
N1 Ge1 O3 C3 84.5(3) . . . . no
O2 Ge1 O4 C4 119.5(3) . . . . no
O3 Ge1 O4 C4 -17.0(3) . . . . no
N1 Ge1 O4 C4 -128.3(3) . . . . no
Ge1 O1 C1 C2 30.8(4) . . . . no
Ge1 O1 C1 C5 -89.7(3) . . . . no
Ge1 O1 C1 C6 155.8(3) . . . . no
Ge1 O2 C2 C1 23.7(4) . . . . no
Ge1 O2 C2 C7 148.4(3) . . . . no
Ge1 O2 C2 C8 -97.1(3) . . . . no
Ge1 O3 C3 C4 22.4(4) . . . . no
Ge1 O3 C3 C9 148.0(3) . . . . no
Ge1 O3 C3 C10 -97.9(3) . . . . no
Ge1 O4 C4 C3 31.0(4) . . . . no
Ge1 O4 C4 C11 -89.1(3) . . . . no
Ge1 O4 C4 C12 156.3(3) . . . . no
O1 C1 C2 O2 -34.2(4) . . . . no
O1 C1 C2 C7 -151.8(3) . . . . no
O1 C1 C2 C8 80.6(4) . . . . no
C5 C1 C2 O2 81.0(4) . . . . no
C5 C1 C2 C7 -36.6(5) . . . . no
C5 C1 C2 C8 -164.2(3) . . . . no
C6 C1 C2 O2 -154.1(3) . . . . no
C6 C1 C2 C7 88.3(5) . . . . no
C6 C1 C2 C8 -39.3(5) . . . . no
O1 C1 C5 F1 64.3(4) . . . . no
O1 C1 C5 F2 -52.3(4) . . . . no
O1 C1 C5 F3 -173.9(3) . . . . no
C2 C1 C5 F1 -51.4(4) . . . . no
C2 C1 C5 F2 -168.0(3) . . . . no
C2 C1 C5 F3 70.4(4) . . . . no
C6 C1 C5 F1 179.2(3) . . . . no
C6 C1 C5 F2 62.6(4) . . . . no
C6 C1 C5 F3 -59.0(4) . . . . no
O1 C1 C6 F4 63.8(4) . . . . no
O1 C1 C6 F5 -176.3(3) . . . . no
O1 C1 C6 F6 -54.7(4) . . . . no
C2 C1 C6 F4 -177.3(3) . . . . no
C2 C1 C6 F5 -57.4(5) . . . . no
C2 C1 C6 F6 64.3(5) . . . . no
C5 C1 C6 F4 -49.3(5) . . . . no
C5 C1 C6 F5 70.6(4) . . . . no
C5 C1 C6 F6 -167.8(3) . . . . no
O2 C2 C7 F7 -54.1(5) . . . . no
O2 C2 C7 F8 -176.0(3) . . . . no
O2 C2 C7 F9 65.1(4) . . . . no
C1 C2 C7 F7 63.9(5) . . . . no
C1 C2 C7 F8 -58.0(5) . . . . no
C1 C2 C7 F9 -176.9(3) . . . . no
C8 C2 C7 F7 -166.0(4) . . . . no
C8 C2 C7 F8 72.2(5) . . . . no
C8 C2 C7 F9 -46.8(5) . . . . no
O2 C2 C8 F10 -170.8(3) . . . . no
O2 C2 C8 F11 -50.5(4) . . . . no
O2 C2 C8 F12 67.0(4) . . . . no
C1 C2 C8 F10 73.4(4) . . . . no
C1 C2 C8 F11 -166.2(3) . . . . no
C1 C2 C8 F12 -48.8(5) . . . . no
C7 C2 C8 F10 -58.3(5) . . . . no
C7 C2 C8 F11 62.1(4) . . . . no
C7 C2 C8 F12 179.5(3) . . . . no
O3 C3 C4 O4 -33.5(4) . . . . no
O3 C3 C4 C11 82.0(4) . . . . no
O3 C3 C4 C12 -153.5(4) . . . . no
C9 C3 C4 O4 -152.6(3) . . . . no
C9 C3 C4 C11 -37.1(5) . . . . no
C9 C3 C4 C12 87.4(5) . . . . no
C10 C3 C4 O4 80.9(4) . . . . no
C10 C3 C4 C11 -163.6(3) . . . . no
C10 C3 C4 C12 -39.1(5) . . . . no
O3 C3 C9 F13 65.5(4) . . . . no
O3 C3 C9 F14 -53.4(5) . . . . no
O3 C3 C9 F15 -174.3(3) . . . . no
C4 C3 C9 F13 -175.7(3) . . . . no
C4 C3 C9 F14 65.5(5) . . . . no
C4 C3 C9 F15 -55.5(5) . . . . no
C10 C3 C9 F13 -46.5(5) . . . . no
C10 C3 C9 F14 -165.3(4) . . . . no
C10 C3 C9 F15 73.7(5) . . . . no
O3 C3 C10 F16 66.2(4) . . . . no
O3 C3 C10 F17 -171.4(3) . . . . no
O3 C3 C10 F18 -50.1(4) . . . . no
C4 C3 C10 F16 -49.2(5) . . . . no
C4 C3 C10 F17 73.3(4) . . . . no
C4 C3 C10 F18 -165.5(3) . . . . no
C9 C3 C10 F16 179.6(3) . . . . no
C9 C3 C10 F17 -57.9(5) . . . . no
C9 C3 C10 F18 63.3(4) . . . . no
O4 C4 C11 F19 -174.7(4) . . . . no
O4 C4 C11 F20 63.6(4) . . . . no
O4 C4 C11 F21 -52.7(4) . . . . no
C3 C4 C11 F19 69.5(5) . . . . no
C3 C4 C11 F20 -52.3(5) . . . . no
C3 C4 C11 F21 -168.6(3) . . . . no
C12 C4 C11 F19 -59.7(5) . . . . no
C12 C4 C11 F20 178.6(3) . . . . no
C12 C4 C11 F21 62.3(4) . . . . no
O4 C4 C12 F22 -176.5(3) . . . . no
O4 C4 C12 F23 -55.9(4) . . . . no
O4 C4 C12 F24 62.7(5) . . . . no
C3 C4 C12 F22 -57.3(5) . . . . no
C3 C4 C12 F23 63.3(5) . . . . no
C3 C4 C12 F24 -178.1(4) . . . . no
C11 C4 C12 F22 70.0(4) . . . . no
C11 C4 C12 F23 -169.5(3) . . . . no
C11 C4 C12 F24 -50.9(5) . . . . 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)
#
C14 H14A F21 0.9800 2.3400 3.231(5) 150.00 7_545 yes
C14 H14B O3 0.9800 2.3700 3.222(6) 145.00 7_555 yes
C14 H14C O2 0.9800 2.5500 3.231(6) 127.00 7_545 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

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

data_TscFl23_fine
_database_code_depnum_ccdc_archive 'CCDC 2286081'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;TUM School of Natural Sciences, WACKER Institute of Silicon Chemistry and Catalysis Research Center
Germany
;
_audit_update_record             
;
2023-08-30 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic        2
_chemical_name_common            ?
_chemical_formula_moiety         'C12 F24 O4 Si'
_chemical_formula_sum            'C12 F24 O4 Si'
_chemical_compound_source        'see text'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_iupac          ?
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_weight         692.21
_exptl_crystal_recrystallization_method 'slow sublimation'
_chemical_melting_point          ?
_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'
_diffrn_ambient_temperature      100
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'
F F 0.0171 0.0103 ' 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'
Si Si 0.0817 0.0704 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================
# 6. CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   8.3203(6)
_cell_length_b                   10.3400(7)
_cell_length_c                   11.4331(8)
_cell_angle_alpha                89.998(2)
_cell_angle_beta                 90.021(2)
_cell_angle_gamma                90.062(2)
_cell_volume                     983.61(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8755
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.2265
_cell_measurement_theta_min      2.6559
_cell_special_details            
;
;
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6656
# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_meas_temp ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.16
_exptl_crystal_size_rad          ?
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details           
;
Diffractometer operator             F. Hanusch
scanspeed                           10
dx                                  50
1827 frames measured in 6 data sets
phi-scans with delta_phi = 0.5
omega-scans with delta_omega = 0.5
;
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
# number of measured reflections (redundant set)
_diffrn_reflns_number            20649
_diffrn_reflns_reduction_process 
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.97
_diffrn_detector                 'CMOS plate'
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Photon CMOS'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'IMS microsource'
# number of observed reflections (> n sig(I))
_reflns_number_gt                3069
# number of unique reflections
_reflns_number_total             3587
_reflns_threshold_expression     I>2σ(I)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     407
_refine_ls_number_reflns         3587
_refine_ls_number_restraints     1746
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      0.881
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0386P)²+2.8953P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1203
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details          
;
 Refinement on F² 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 F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;

_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
#===============================================================================
# 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si Uani 0.7489(4) 0.7499(3) 0.3704(2) 0.519(3) 0.0151(7) d DUP A 2
Si1D Si Uani 0.7513(5) 0.7495(3) 0.3707(2) 0.481(3) 0.0153(7) d DUP A 1
F1 F Uani 0.8928(7) 0.5303(7) 0.6341(6) 0.519(3) 0.0258(7) d DUP A 2
F2 F Uani 0.6383(7) 0.4808(6) 0.6604(7) 0.519(3) 0.0258(7) d DUP A 2
F3 F Uani 0.7574(10) 0.6172(7) 0.7746(5) 0.519(3) 0.0258(7) d DUP A 2
F4 F Uani 0.7559(10) 0.8830(6) 0.7739(5) 0.519(3) 0.0253(7) d DUP A 2
F5 F Uani 0.6050(7) 0.9739(7) 0.6455(6) 0.519(3) 0.0253(7) d DUP A 2
F6 F Uani 0.8426(7) 1.0276(6) 0.6540(5) 0.519(3) 0.0253(7) d DUP A 2
F7 F Uani 1.0175(8) 0.7476(11) 0.7075(6) 0.519(3) 0.0252(7) d DUP A 2
F8 F Uani 1.0369(7) 0.6987(6) 0.5188(6) 0.519(3) 0.0252(7) d DUP A 2
F9 F Uani 1.0696(7) 0.8949(6) 0.5723(6) 0.519(3) 0.0252(7) d DUP A 2
F10 F Uani 0.4196(7) 0.6130(6) 0.5780(6) 0.519(3) 0.0268(7) d DUP A 2
F11 F Uani 0.4702(9) 0.7519(11) 0.6996(6) 0.519(3) 0.0268(7) d DUP A 2
F12 F Uani 0.4666(7) 0.8047(6) 0.5192(6) 0.519(3) 0.0268(7) d DUP A 2
F13 F Uani 1.0305(9) 0.6348(6) 0.1008(7) 0.519(3) 0.0292(5) d DUP A 2
F14 F Uani 1.0884(9) 0.8353(7) 0.0876(6) 0.519(3) 0.0292(5) d DUP A 2
F15 F Uani 0.9173(9) 0.7425(8) -0.0322(4) 0.519(3) 0.0292(5) d DUP A 2
F16 F Uani 0.5905(7) 0.7411(8) -0.0343(3) 0.519(3) 0.0268(5) d DUP A 2
F17 F Uani 0.4159(6) 0.6614(6) 0.0760(5) 0.519(3) 0.0268(5) d DUP A 2
F18 F Uani 0.4702(7) 0.8612(5) 0.1028(6) 0.519(3) 0.0268(5) d DUP A 2
F19 F Uani 0.7615(11) 0.5301(8) 0.0373(7) 0.519(3) 0.0261(5) d DUP A 2
F20 F Uani 0.8124(7) 0.5160(6) 0.2193(6) 0.519(3) 0.0261(5) d DUP A 2
F21 F Uani 0.5701(7) 0.4911(6) 0.1599(6) 0.519(3) 0.0261(5) d DUP A 2
F22 F Uani 0.7402(12) 0.9642(8) 0.0342(7) 0.519(3) 0.0268(5) d DUP A 2
F23 F Uani 0.6862(7) 0.9810(6) 0.2216(6) 0.519(3) 0.0268(5) d DUP A 2
F24 F Uani 0.9263(7) 1.0119(6) 0.1632(7) 0.519(3) 0.0268(5) d DUP A 2
O1 O Uani 0.7054(8) 0.6376(5) 0.4643(6) 0.519(3) 0.0170(8) d DUP A 2
O2 O Uani 0.7910(7) 0.8649(5) 0.4649(6) 0.519(3) 0.0175(8) d DUP A 2
O3 O Uani 0.6084(5) 0.7837(5) 0.2751(3) 0.519(3) 0.0165(7) d DUP A 2
O4 O Uani 0.8917(5) 0.7171(5) 0.2768(3) 0.519(3) 0.0166(7) d DUP A 2
F1D F Uani 0.8654(7) 0.4801(6) 0.6646(6) 0.481(3) 0.0258(7) d DUP A 1
F2D F Uani 0.6119(7) 0.5292(7) 0.6316(6) 0.481(3) 0.0258(7) d DUP A 1
F3D F Uani 0.7423(10) 0.6172(7) 0.7748(5) 0.481(3) 0.0258(7) d DUP A 1
F4D F Uani 0.7440(11) 0.8823(7) 0.7743(5) 0.481(3) 0.0253(7) d DUP A 1
F5D F Uani 0.6540(8) 1.0284(6) 0.6578(6) 0.481(3) 0.0253(7) d DUP A 1
F6D F Uani 0.8908(7) 0.9751(7) 0.6443(6) 0.481(3) 0.0253(7) d DUP A 1
F7D F Uani 0.4819(10) 0.7488(12) 0.7065(6) 0.481(3) 0.0252(7) d DUP A 1
F8D F Uani 0.4309(7) 0.8965(6) 0.5702(6) 0.481(3) 0.0252(7) d DUP A 1
F9D F Uani 0.4639(8) 0.7006(6) 0.5177(6) 0.481(3) 0.0252(7) d DUP A 1
F10D F Uani 1.0311(9) 0.7497(11) 0.6982(6) 0.481(3) 0.0268(7) d DUP A 1
F11D F Uani 1.0799(8) 0.6114(7) 0.5757(7) 0.481(3) 0.0268(7) d DUP A 1
F12D F Uani 1.0323(7) 0.8030(7) 0.5177(6) 0.481(3) 0.0268(7) d DUP A 1
F13D F Uani 1.0916(9) 0.6659(7) 0.0766(7) 0.481(3) 0.0292(5) d DUP A 1
F14D F Uani 1.0246(10) 0.8618(6) 0.1082(7) 0.481(3) 0.0292(5) d DUP A 1
F15D F Uani 0.9172(10) 0.7497(9) -0.0342(4) 0.481(3) 0.0292(5) d DUP A 1
F16D F Uani 0.5749(8) 0.7631(8) -0.0315(4) 0.481(3) 0.0268(5) d DUP A 1
F17D F Uani 0.4046(7) 0.8303(6) 0.0895(6) 0.481(3) 0.0268(5) d DUP A 1
F18D F Uani 0.4734(8) 0.6329(5) 0.1062(6) 0.481(3) 0.0268(5) d DUP A 1
F19D F Uani 0.7578(12) 0.9716(8) 0.0401(8) 0.481(3) 0.0261(5) d DUP A 1
F20D F Uani 0.5778(7) 1.0148(6) 0.1657(7) 0.481(3) 0.0261(5) d DUP A 1
F21D F Uani 0.8164(7) 0.9757(6) 0.2243(6) 0.481(3) 0.0261(5) d DUP A 1
F22D F Uani 0.7400(12) 0.5362(8) 0.0336(7) 0.481(3) 0.0268(5) d DUP A 1
F23D F Uani 0.9253(8) 0.4886(6) 0.1625(7) 0.481(3) 0.0268(5) d DUP A 1
F24D F Uani 0.6857(8) 0.5208(7) 0.2215(7) 0.481(3) 0.0268(5) d DUP A 1
C1 C Uani 0.6926(7) 0.6855(6) 0.5803(7) 0.519(3) 0.0192(7) d DUP A 2
O1D O Uani 0.7923(8) 0.6366(6) 0.4645(6) 0.481(3) 0.0170(8) d DUP A 1
C2 C Uani 0.8004(7) 0.8136(6) 0.5797(7) 0.519(3) 0.0197(7) d DUP A 2
O2D O Uani 0.7112(8) 0.8649(6) 0.4651(6) 0.481(3) 0.0175(8) d DUP A 1
C3 C Uani 0.6705(6) 0.7057(5) 0.1602(4) 0.519(3) 0.0190(7) d DUP A 2
O3D O Uani 0.6092(5) 0.7150(5) 0.2771(4) 0.481(3) 0.0165(7) d DUP A 1
C4 C Uani 0.8318(5) 0.7938(4) 0.1614(4) 0.519(3) 0.0191(7) d DUP A 2
O4D O Uani 0.8912(5) 0.7849(6) 0.2756(4) 0.481(3) 0.0166(7) d DUP A 1
C5 C Uani 0.7464(8) 0.5736(6) 0.6650(6) 0.519(3) 0.0210(9) d DUP A 2
C6 C Uani 0.7519(8) 0.9244(6) 0.6643(6) 0.519(3) 0.0215(9) d DUP A 2
C7 C Uani 0.5334(6) 0.752(3) 0.0751(4) 0.519(3) 0.0219(8) d DUP A 2
C8 C Uani 0.9703(6) 0.7524(7) 0.0776(4) 0.519(3) 0.0223(7) d DUP A 2
C9 C Uani 0.7086(8) 0.5580(5) 0.1428(5) 0.519(3) 0.0215(8) d DUP A 2
C10 C Uani 0.7959(8) 0.9419(5) 0.1448(5) 0.519(3) 0.0218(8) d DUP A 2
C11 C Uani 0.9865(11) 0.7873(6) 0.5974(6) 0.519(3) 0.0214(9) d DUP A 2
C12 C Uani 0.5088(11) 0.7140(6) 0.5954(6) 0.519(3) 0.0226(9) d DUP A 2
C1D C Uani 0.8068(7) 0.6849(7) 0.5804(7) 0.481(3) 0.0192(7) d DUP A 1
C2D C Uani 0.7003(7) 0.8136(6) 0.5798(7) 0.481(3) 0.0197(7) d DUP A 1
C3D C Uani 0.6676(6) 0.7940(5) 0.1614(4) 0.481(3) 0.0190(7) d DUP A 1
C4D C Uani 0.8298(6) 0.7074(4) 0.1607(4) 0.481(3) 0.0191(7) d DUP A 1
C5D C Uani 0.7528(7) 0.5734(6) 0.6654(6) 0.481(3) 0.0210(9) d DUP A 1
C6D C Uani 0.7493(8) 0.9239(6) 0.6648(7) 0.481(3) 0.0215(9) d DUP A 1
C7D C Uani 0.5277(6) 0.746(3) 0.0795(4) 0.481(3) 0.0219(8) d DUP A 1
C8D C Uani 0.9677(6) 0.7491(7) 0.0765(4) 0.481(3) 0.0223(7) d DUP A 1
C9D C Uani 0.7022(8) 0.9422(5) 0.1445(5) 0.481(3) 0.0215(8) d DUP A 1
C10D C Uani 0.7943(8) 0.5591(5) 0.1445(5) 0.481(3) 0.0218(8) d DUP A 1
C11D C Uani 0.5139(11) 0.7881(6) 0.5963(7) 0.481(3) 0.0214(9) d DUP A 1
C12D C Uani 0.9912(11) 0.7123(7) 0.5941(7) 0.481(3) 0.0226(9) d DUP A 1


#===============================================================================
# 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
Si1 O1 1.622(7) . . yes
Si1 O2 1.644(7) . . yes
Si1 O3 1.636(5) . . yes
Si1 O4 1.635(5) . . yes
Si1D O1D 1.622(7) . . yes
Si1D O2D 1.644(7) . . yes
Si1D O3D 1.634(6) . . yes
Si1D O4D 1.634(6) . . yes
F1 C5 1.346(9) . . yes
F2 C5 1.316(9) . . yes
F3 C5 1.335(9) . . yes
F4 C6 1.325(9) . . yes
F5 C6 1.343(9) . . yes
F6 C6 1.312(9) . . yes
F7 C11 1.349(10) . . yes
F8 C11 1.351(9) . . yes
F9 C11 1.340(9) . . yes
F10 C12 1.296(10) . . yes
F11 C12 1.295(10) . . yes
F12 C12 1.328(9) . . yes
F13 C8 1.342(9) . . yes
F14 C8 1.308(10) . . yes
F15 C8 1.334(7) . . yes
F16 C7 1.343(7) . . yes
F17 C7 1.35(2) . . yes
F18 C7 1.29(3) . . yes
F19 C9 1.316(10) . . yes
F20 C9 1.304(9) . . yes
F21 C9 1.358(9) . . yes
F22 C10 1.366(10) . . yes
F23 C10 1.330(9) . . yes
F24 C10 1.320(9) . . yes
O1 C1 1.420(10) . . yes
O2 C2 1.418(10) . . yes
O3 C3 1.626(6) . . yes
O4 C4 1.618(6) . . yes
F1D C5D 1.346(9) . . yes
F2D C5D 1.316(9) . . yes
F3D C5D 1.333(9) . . yes
F4D C6D 1.325(10) . . yes
F5D C6D 1.343(9) . . yes
F6D C6D 1.312(9) . . yes
F7D C11D 1.350(11) . . yes
F8D C11D 1.351(9) . . yes
F9D C11D 1.341(10) . . yes
F10D C12D 1.295(11) . . yes
F11D C12D 1.296(11) . . yes
F12D C12D 1.326(10) . . yes
F13D C8D 1.343(10) . . yes
F14D C8D 1.309(10) . . yes
F15D C8D 1.333(7) . . yes
F16D C7D 1.340(8) . . yes
F17D C7D 1.35(2) . . yes
F18D C7D 1.29(3) . . yes
F19D C9D 1.316(11) . . yes
F20D C9D 1.302(9) . . yes
F21D C9D 1.362(9) . . yes
F22D C10D 1.367(10) . . yes
F23D C10D 1.328(9) . . yes
F24D C10D 1.322(10) . . yes
C1 C2 1.599(9) . . no
C1 C5 1.574(9) . . no
C1 C12 1.567(11) . . no
O1D C1D 1.421(10) . . yes
C2 C6 1.553(9) . . no
C2 C11 1.585(11) . . no
O2D C2D 1.418(10) . . yes
C3 C4 1.621(7) . . no
C3 C7 1.574(12) . . no
C3 C9 1.573(7) . . no
O3D C3D 1.629(7) . . yes
C4 C8 1.559(7) . . no
C4 C10 1.572(7) . . no
O4D C4D 1.621(7) . . yes
C1D C2D 1.600(9) . . no
C1D C5D 1.573(10) . . no
C1D C12D 1.568(11) . . no
C2D C6D 1.553(10) . . no
C2D C11D 1.584(11) . . no
C3D C4D 1.620(7) . . no
C3D C7D 1.574(12) . . no
C3D C9D 1.571(7) . . no
C4D C8D 1.559(7) . . no
C4D C10D 1.572(7) . . 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
O1 Si1 O2 97.5(3) . . . yes
O1 Si1 O3 115.8(3) . . . yes
O1 Si1 O4 116.5(3) . . . yes
O2 Si1 O3 115.8(3) . . . yes
O2 Si1 O4 115.2(3) . . . yes
O3 Si1 O4 97.4(2) . . . yes
O1D Si1D O2D 97.6(3) . . . yes
O1D Si1D O3D 115.4(4) . . . yes
O1D Si1D O4D 116.8(4) . . . yes
O2D Si1D O3D 116.2(4) . . . yes
O2D Si1D O4D 114.8(4) . . . yes
O3D Si1D O4D 97.4(3) . . . yes
Si1 O1 C1 112.7(4) . . . yes
Si1 O2 C2 110.5(4) . . . yes
Si1 O3 C3 101.8(3) . . . yes
Si1 O4 C4 102.0(3) . . . yes
O1 C1 C2 104.0(6) . . . yes
O1 C1 C5 107.3(5) . . . yes
O1 C1 C12 104.0(6) . . . yes
C2 C1 C5 116.9(5) . . . no
C2 C1 C12 113.0(5) . . . no
C5 C1 C12 110.4(5) . . . no
Si1D O1D C1D 112.4(5) . . . yes
O2 C2 C1 106.4(6) . . . yes
O2 C2 C6 106.6(5) . . . yes
O2 C2 C11 103.7(5) . . . yes
C1 C2 C6 117.5(5) . . . no
C1 C2 C11 113.9(5) . . . no
C6 C2 C11 107.6(5) . . . no
Si1D O2D C2D 110.4(5) . . . yes
O3 C3 C4 88.7(3) . . . yes
O3 C3 C7 96.8(7) . . . yes
O3 C3 C9 130.4(4) . . . yes
C4 C3 C7 115.7(9) . . . no
C4 C3 C9 112.3(4) . . . no
C7 C3 C9 111.4(11) . . . no
Si1D O3D C3D 101.9(3) . . . yes
O4 C4 C3 89.2(3) . . . yes
O4 C4 C8 98.0(3) . . . yes
O4 C4 C10 129.4(4) . . . yes
C3 C4 C8 116.9(4) . . . no
C3 C4 C10 112.9(4) . . . no
C8 C4 C10 109.6(4) . . . no
Si1D O4D C4D 101.8(3) . . . yes
F1 C5 F2 111.4(6) . . . yes
F1 C5 F3 107.3(7) . . . yes
F1 C5 C1 110.0(6) . . . yes
F2 C5 F3 109.3(7) . . . yes
F2 C5 C1 108.5(6) . . . yes
F3 C5 C1 110.4(6) . . . yes
F4 C6 F5 107.3(7) . . . yes
F4 C6 F6 109.5(6) . . . yes
F4 C6 C2 110.1(6) . . . yes
F5 C6 F6 101.5(6) . . . yes
F5 C6 C2 114.8(6) . . . yes
F6 C6 C2 113.2(6) . . . yes
F16 C7 F17 101.8(14) . . . yes
F16 C7 F18 116.6(18) . . . yes
F16 C7 C3 107.1(8) . . . yes
F17 C7 F18 108.1(6) . . . yes
F17 C7 C3 107.9(17) . . . yes
F18 C7 C3 114.3(11) . . . yes
F13 C8 F14 107.2(6) . . . yes
F13 C8 F15 103.9(6) . . . yes
F13 C8 C4 113.8(5) . . . yes
F14 C8 F15 112.3(6) . . . yes
F14 C8 C4 108.8(5) . . . yes
F15 C8 C4 110.8(5) . . . yes
F19 C9 F20 108.7(7) . . . yes
F19 C9 F21 107.7(6) . . . yes
F19 C9 C3 113.4(5) . . . yes
F20 C9 F21 107.2(5) . . . yes
F20 C9 C3 111.9(5) . . . yes
F21 C9 C3 107.7(5) . . . yes
F22 C10 F23 109.1(7) . . . yes
F22 C10 F24 109.5(6) . . . yes
F22 C10 C4 109.9(5) . . . yes
F23 C10 F24 107.0(6) . . . yes
F23 C10 C4 110.3(5) . . . yes
F24 C10 C4 111.0(5) . . . yes
F7 C11 F8 110.8(7) . . . yes
F7 C11 F9 110.7(7) . . . yes
F7 C11 C2 111.0(7) . . . yes
F8 C11 F9 105.1(7) . . . yes
F8 C11 C2 109.6(6) . . . yes
F9 C11 C2 109.5(6) . . . yes
F10 C12 F11 104.1(8) . . . yes
F10 C12 F12 108.5(7) . . . yes
F10 C12 C1 112.9(6) . . . yes
F11 C12 F12 108.9(7) . . . yes
F11 C12 C1 113.6(7) . . . yes
F12 C12 C1 108.6(6) . . . yes
O1D C1D C2D 104.0(6) . . . yes
O1D C1D C5D 107.1(6) . . . yes
O1D C1D C12D 103.8(6) . . . yes
C2D C1D C5D 117.0(5) . . . no
C2D C1D C12D 113.1(5) . . . no
C5D C1D C12D 110.5(6) . . . no
O2D C2D C1D 106.3(6) . . . yes
O2D C2D C6D 106.7(5) . . . yes
O2D C2D C11D 103.6(6) . . . yes
C1D C2D C6D 117.6(5) . . . no
C1D C2D C11D 113.8(5) . . . no
C6D C2D C11D 107.7(5) . . . no
O3D C3D C4D 88.6(3) . . . yes
O3D C3D C7D 96.0(7) . . . yes
O3D C3D C9D 130.1(4) . . . yes
C4D C3D C7D 116.0(9) . . . no
C4D C3D C9D 112.7(4) . . . no
C7D C3D C9D 111.7(11) . . . no
O4D C4D C3D 89.1(3) . . . yes
O4D C4D C8D 97.6(4) . . . yes
O4D C4D C10D 129.5(4) . . . yes
C3D C4D C8D 117.6(4) . . . no
C3D C4D C10D 112.6(4) . . . no
C8D C4D C10D 109.5(4) . . . no
F1D C5D F2D 111.7(6) . . . yes
F1D C5D F3D 107.2(6) . . . yes
F1D C5D C1D 108.8(5) . . . yes
F2D C5D F3D 109.6(6) . . . yes
F2D C5D C1D 109.1(6) . . . yes
F3D C5D C1D 110.5(6) . . . yes
F4D C6D F5D 107.3(7) . . . yes
F4D C6D F6D 109.3(7) . . . yes
F4D C6D C2D 110.2(6) . . . yes
F5D C6D F6D 101.3(6) . . . yes
F5D C6D C2D 113.5(6) . . . yes
F6D C6D C2D 114.8(6) . . . yes
F16D C7D F17D 102.6(14) . . . yes
F16D C7D F18D 116.5(18) . . . yes
F16D C7D C3D 107.8(9) . . . yes
F17D C7D F18D 107.5(7) . . . yes
F17D C7D C3D 107.9(16) . . . yes
F18D C7D C3D 113.8(11) . . . yes
F13D C8D F14D 107.0(6) . . . yes
F13D C8D F15D 104.2(6) . . . yes
F13D C8D C4D 112.8(6) . . . yes
F14D C8D F15D 111.9(7) . . . yes
F14D C8D C4D 109.9(5) . . . yes
F15D C8D C4D 110.9(5) . . . yes
F19D C9D F20D 108.4(7) . . . yes
F19D C9D F21D 107.7(7) . . . yes
F19D C9D C3D 113.6(5) . . . yes
F20D C9D F21D 106.5(6) . . . yes
F20D C9D C3D 113.2(5) . . . yes
F21D C9D C3D 107.0(5) . . . yes
F22D C10D F23D 108.7(6) . . . yes
F22D C10D F24D 109.9(7) . . . yes
F22D C10D C4D 109.9(5) . . . yes
F23D C10D F24D 107.1(6) . . . yes
F23D C10D C4D 111.3(5) . . . yes
F24D C10D C4D 110.0(5) . . . yes
F7D C11D F8D 110.8(8) . . . yes
F7D C11D F9D 111.2(7) . . . yes
F7D C11D C2D 110.7(7) . . . yes
F8D C11D F9D 104.7(7) . . . yes
F8D C11D C2D 109.7(6) . . . yes
F9D C11D C2D 109.6(7) . . . yes
F10D C12D F11D 104.1(8) . . . yes
F10D C12D F12D 109.2(8) . . . yes
F10D C12D C1D 113.3(7) . . . yes
F11D C12D F12D 108.4(8) . . . yes
F11D C12D C1D 113.4(7) . . . yes
F12D C12D C1D 108.3(7) . . . yes

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
Si1 O1 C1 C2 -24.6(6) . . . . no
Si1 O1 C1 C5 -149.0(5) . . . . no
Si1 O1 C1 C12 94.0(6) . . . . no
Si1 O2 C2 C1 -25.1(6) . . . . no
Si1 O2 C2 C6 -151.3(4) . . . . no
Si1 O2 C2 C11 95.3(5) . . . . no
Si1 O3 C3 C4 -61.2(3) . . . . no
Si1 O3 C3 C7 -176.9(9) . . . . no
Si1 O3 C3 C9 57.5(6) . . . . no
Si1 O4 C4 C3 -60.8(3) . . . . no
Si1 O4 C4 C8 -177.9(4) . . . . no
Si1 O4 C4 C10 58.6(6) . . . . no
O1 Si1 O2 C2 10.4(5) . . . . no
O1 Si1 O3 C3 -100.6(4) . . . . no
O1 Si1 O4 C4 146.4(4) . . . . no
O1 C1 C2 O2 30.9(6) . . . . no
O1 C1 C2 C6 150.2(6) . . . . no
O1 C1 C2 C11 -82.7(7) . . . . no
O1 C1 C5 F1 53.7(7) . . . . no
O1 C1 C5 F2 -68.4(7) . . . . no
O1 C1 C5 F3 171.9(6) . . . . no
O1 C1 C12 F10 57.8(7) . . . . no
O1 C1 C12 F11 176.1(7) . . . . no
O1 C1 C12 F12 -62.6(7) . . . . no
O2 Si1 O1 C1 10.3(6) . . . . no
O2 Si1 O3 C3 146.3(4) . . . . no
O2 Si1 O4 C4 -100.3(4) . . . . no
O2 C2 C6 F4 179.2(6) . . . . no
O2 C2 C6 F5 58.0(7) . . . . no
O2 C2 C6 F6 -57.9(7) . . . . no
O2 C2 C11 F7 174.9(7) . . . . no
O2 C2 C11 F8 -62.4(7) . . . . no
O2 C2 C11 F9 52.4(7) . . . . no
O3 Si1 O1 C1 -113.1(5) . . . . no
O3 Si1 O2 C2 133.8(4) . . . . no
O3 Si1 O4 C4 22.8(4) . . . . no
O3 C3 C4 O4 71.5(3) . . . . no
O3 C3 C4 C8 170.0(4) . . . . no
O3 C3 C4 C10 -61.6(4) . . . . no
O3 C3 C7 F16 156.8(16) . . . . no
O3 C3 C7 F17 -94.3(10) . . . . no
O3 C3 C7 F18 26.0(12) . . . . no
O3 C3 C9 F19 -178.1(6) . . . . no
O3 C3 C9 F20 -54.8(8) . . . . no
O3 C3 C9 F21 62.8(7) . . . . no
O4 Si1 O1 C1 133.3(5) . . . . no
O4 Si1 O2 C2 -113.6(5) . . . . no
O4 Si1 O3 C3 23.6(4) . . . . no
O4 C4 C8 F13 31.0(6) . . . . no
O4 C4 C8 F14 -88.4(5) . . . . no
O4 C4 C8 F15 147.6(6) . . . . no
O4 C4 C10 F22 -177.0(6) . . . . no
O4 C4 C10 F23 -56.7(7) . . . . no
O4 C4 C10 F24 61.8(7) . . . . no
C1 C2 C6 F4 60.0(8) . . . . no
C1 C2 C6 F5 -61.3(8) . . . . no
C1 C2 C6 F6 -177.1(6) . . . . no
C1 C2 C11 F7 -69.9(9) . . . . no
C1 C2 C11 F8 52.8(8) . . . . no
C1 C2 C11 F9 167.6(6) . . . . no
C2 C1 C5 F1 -62.5(8) . . . . no
C2 C1 C5 F2 175.4(6) . . . . no
C2 C1 C5 F3 55.7(8) . . . . no
C2 C1 C12 F10 170.0(6) . . . . no
C2 C1 C12 F11 -71.7(9) . . . . no
C2 C1 C12 F12 49.7(8) . . . . no
C3 C4 C8 F13 -62.2(6) . . . . no
C3 C4 C8 F14 178.4(5) . . . . no
C3 C4 C8 F15 54.5(7) . . . . no
C3 C4 C10 F22 -67.9(7) . . . . no
C3 C4 C10 F23 52.4(6) . . . . no
C3 C4 C10 F24 170.9(5) . . . . no
C4 C3 C7 F16 65(2) . . . . no
C4 C3 C7 F17 173.8(6) . . . . no
C4 C3 C7 F18 -65.9(9) . . . . no
C4 C3 C9 F19 -69.6(7) . . . . no
C4 C3 C9 F20 53.7(6) . . . . no
C4 C3 C9 F21 171.3(5) . . . . no
C5 C1 C2 O2 148.9(6) . . . . no
C5 C1 C2 C6 -91.8(7) . . . . no
C5 C1 C2 C11 35.3(9) . . . . no
C5 C1 C12 F10 -57.0(8) . . . . no
C5 C1 C12 F11 61.3(9) . . . . no
C5 C1 C12 F12 -177.3(6) . . . . no
C6 C2 C11 F7 62.2(8) . . . . no
C6 C2 C11 F8 -175.1(6) . . . . no
C6 C2 C11 F9 -60.3(7) . . . . no
C7 C3 C4 O4 168.4(8) . . . . no
C7 C3 C4 C8 -93.1(8) . . . . no
C7 C3 C4 C10 35.3(9) . . . . no
C7 C3 C9 F19 62.0(8) . . . . no
C7 C3 C9 F20 -174.7(6) . . . . no
C7 C3 C9 F21 -57.1(7) . . . . no
C8 C4 C10 F22 64.2(7) . . . . no
C8 C4 C10 F23 -175.5(5) . . . . no
C8 C4 C10 F24 -57.1(6) . . . . no
C9 C3 C4 O4 -62.3(4) . . . . no
C9 C3 C4 C8 36.2(6) . . . . no
C9 C3 C4 C10 164.6(4) . . . . no
C9 C3 C7 F16 -64.9(18) . . . . no
C9 C3 C7 F17 44.0(9) . . . . no
C9 C3 C7 F18 164.3(10) . . . . no
C10 C4 C8 F13 167.9(5) . . . . no
C10 C4 C8 F14 48.5(6) . . . . no
C10 C4 C8 F15 -75.5(7) . . . . no
C11 C2 C6 F4 -70.1(7) . . . . no
C11 C2 C6 F5 168.7(6) . . . . no
C11 C2 C6 F6 52.8(8) . . . . no
C12 C1 C2 O2 -81.3(7) . . . . no
C12 C1 C2 C6 38.0(9) . . . . no
C12 C1 C2 C11 165.1(6) . . . . no
C12 C1 C5 F1 166.5(6) . . . . no
C12 C1 C5 F2 44.4(8) . . . . no
C12 C1 C5 F3 -75.4(7) . . . . no

# Loop Mechanism for Extra Tables(s)
#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?
#_geom_table_footnote_A
#;
# ?
#;
#_geom_table_footnote_B
#;
# ?
#;
#_geom_table_footnote_A
#;
# ?
#;
#_geom_table_footnote_B
#;
# ?
#;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5586
2 0.4414

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

data_publication_text
_database_code_depnum_ccdc_archive 'CCDC 2286082'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;TUM School of Natural Sciences, WACKER Institute of Silicon Chemistry and Catalysis Research Center
Germany
;
_audit_update_record             
;
2023-08-30 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
3
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H8 F24 Ge2 O6'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C16 H8 F24 Ge2 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         897.44
_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
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'
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'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   11.8448(8)
_cell_length_b                   7.7953(5)
_cell_length_c                   14.4848(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.398(2)
_cell_angle_gamma                90
_cell_volume                     1335.09(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    2443
_cell_measurement_theta_min      25.72
_cell_measurement_theta_max      2.33
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.154
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    2.454
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_T_max  0.745

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator				Sebastian Stigler
scanspeed					8 s per frame
dx						56 mm
phi-scans with delta-phi			= 0.5
omega-scans with delta-omega			= 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device_type  'Bruker Photon CMOS'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            54591
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             2443
# number of observed reflections (> n sig(I))
_reflns_number_gt                2317
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'OLEX2 (Puschmann, 2015), SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011), MERCURY (Wood, 2020)'
_computing_publication_material  'PLATON (Spek, 2011)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² 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 F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² 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     
'W=1/[Σ²(FO²)+(0.0333P)²+4.3382P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         2443
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.092

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

# 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge01 Ge Uani 0.65242(3) 0.81549(5) 0.37116(2) 1.000 0.0210(1) d . . .
F1 F Uani 0.4260(2) 0.7821(3) 0.06308(16) 1.000 0.0361(8) d . . .
F2 F Uani 0.5457(2) 0.5780(3) 0.08624(17) 1.000 0.0400(8) d . . .
F3 F Uani 0.4061(2) 0.5984(3) 0.17107(16) 1.000 0.0340(7) d . . .
F4 F Uani 0.7208(2) 0.7451(3) 0.11721(17) 1.000 0.0361(8) d . . .
F5 F Uani 0.6289(2) 0.9686(3) 0.07109(15) 1.000 0.0323(7) d . . .
F6 F Uani 0.72384(18) 0.9670(3) 0.20294(15) 1.000 0.0287(7) d . . .
F7 F Uani 0.5750(2) 1.2086(3) 0.19326(16) 1.000 0.0307(7) d . . .
F8 F Uani 0.4293(2) 1.1127(3) 0.11260(15) 1.000 0.0324(7) d . . .
F9 F Uani 0.4099(2) 1.2376(3) 0.24232(17) 1.000 0.0337(7) d . . .
F10 F Uani 0.3299(2) 1.0104(3) 0.33989(18) 1.000 0.0407(8) d . . .
F11 F Uani 0.29238(18) 0.8959(3) 0.20635(17) 1.000 0.0376(8) d . . .
F12 F Uani 0.37023(19) 0.7488(3) 0.31956(16) 1.000 0.0323(7) d . . .
O1 O Uani 0.6012(2) 0.6994(3) 0.26520(16) 1.000 0.0199(7) d . . .
O2 O Uani 0.5506(2) 0.9851(3) 0.33256(16) 1.000 0.0208(7) d . . .
O3 O Uani 0.5531(3) 0.6193(4) 0.44518(17) 1.000 0.0330(9) d . . .
C1 C Uani 0.5538(3) 0.8046(4) 0.1971(2) 1.000 0.0176(9) d . . .
C2 C Uani 0.4880(3) 0.9558(4) 0.2499(2) 1.000 0.0186(10) d . . .
C3 C Uani 0.4760(3) 1.1302(5) 0.1980(3) 1.000 0.0249(11) d . . .
C4 C Uani 0.3681(3) 0.9013(5) 0.2783(3) 1.000 0.0279(11) d . . .
C5 C Uani 0.6569(3) 0.8730(5) 0.1450(2) 1.000 0.0236(11) d . . .
C6 C Uani 0.4814(3) 0.6901(5) 0.1281(3) 1.000 0.0261(11) d . . .
C7 C Uani 0.5093(4) 0.4582(5) 0.4068(3) 1.000 0.0337(13) d . . .
C8 C Uani 0.5885(5) 0.5957(8) 0.5436(3) 1.000 0.0511(16) d . . .
H7A H Uiso 0.48687 0.47325 0.34035 1.000 0.0400 c RU . .
H7B H Uiso 0.56875 0.36897 0.41249 1.000 0.0400 c RU . .
H8A H Uiso 0.64860 0.50751 0.55006 1.000 0.0610 c RU . .
H8B H Uiso 0.61908 0.70458 0.56979 1.000 0.0610 c RU . .


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

# 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
Ge01 O1 1.853(2) . . yes
Ge01 O2 1.854(2) . . yes
Ge01 O3 2.241(3) . . yes
F1 C6 1.326(5) . . yes
F2 C6 1.329(5) . . yes
F3 C6 1.327(5) . . yes
F4 C5 1.329(4) . . yes
F5 C5 1.330(4) . . yes
F6 C5 1.338(4) . . yes
F7 C3 1.328(4) . . yes
F8 C3 1.332(5) . . yes
F9 C3 1.336(5) . . yes
F10 C4 1.331(5) . . yes
F11 C4 1.335(5) . . yes
F12 C4 1.330(5) . . yes
O1 C1 1.377(4) . . yes
O2 C2 1.389(4) . . yes
O3 C7 1.456(5) . . yes
O3 C8 1.474(5) . . yes
C1 C2 1.629(5) . . no
C1 C5 1.567(5) . . no
C1 C6 1.559(5) . . no
C2 C3 1.556(5) . . no
C2 C4 1.561(5) . . no
C7 C8 1.461(7) . 3_666 no
C7 H7A 0.9900 . . no
C7 H7B 0.9900 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . 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
O1 Ge01 O2 85.60(10) . . . yes
O1 Ge01 O3 84.70(10) . . . yes
O2 Ge01 O3 106.29(11) . . . yes
Ge01 O1 C1 113.72(19) . . . yes
Ge01 O2 C2 116.6(2) . . . yes
Ge01 O3 C7 126.2(2) . . . yes
Ge01 O3 C8 114.9(3) . . . yes
C7 O3 C8 109.6(3) . . . yes
O1 C1 C2 106.3(2) . . . yes
O1 C1 C5 104.6(3) . . . yes
O1 C1 C6 107.7(3) . . . yes
C2 C1 C5 112.9(3) . . . no
C2 C1 C6 117.1(3) . . . no
C5 C1 C6 107.5(3) . . . no
O2 C2 C1 106.1(3) . . . yes
O2 C2 C3 107.6(3) . . . yes
O2 C2 C4 105.4(3) . . . yes
C1 C2 C3 116.0(3) . . . no
C1 C2 C4 113.3(3) . . . no
C3 C2 C4 107.9(3) . . . no
F7 C3 F8 108.6(3) . . . yes
F7 C3 F9 106.3(3) . . . yes
F7 C3 C2 111.8(3) . . . yes
F8 C3 F9 106.7(3) . . . yes
F8 C3 C2 112.4(3) . . . yes
F9 C3 C2 110.8(3) . . . yes
F10 C4 F11 107.7(3) . . . yes
F10 C4 F12 105.6(3) . . . yes
F10 C4 C2 110.7(3) . . . yes
F11 C4 F12 108.5(3) . . . yes
F11 C4 C2 112.5(3) . . . yes
F12 C4 C2 111.6(3) . . . yes
F4 C5 F5 107.2(3) . . . yes
F4 C5 F6 105.9(3) . . . yes
F4 C5 C1 111.4(3) . . . yes
F5 C5 F6 108.0(3) . . . yes
F5 C5 C1 114.5(3) . . . yes
F6 C5 C1 109.5(2) . . . yes
F1 C6 F2 107.7(3) . . . yes
F1 C6 F3 107.9(3) . . . yes
F1 C6 C1 112.1(3) . . . yes
F2 C6 F3 106.2(3) . . . yes
F2 C6 C1 111.1(3) . . . yes
F3 C6 C1 111.6(3) . . . yes
O3 C7 C8 109.6(4) . . 3_666 yes
O3 C8 C7 108.9(4) . . 3_666 yes
O3 C7 H7A 110.00 . . . no
O3 C7 H7B 110.00 . . . no
H7A C7 H7B 108.00 . . . no
C8 C7 H7A 110.00 3_666 . . no
C8 C7 H7B 110.00 3_666 . . no
O3 C8 H8A 110.00 . . . no
O3 C8 H8B 110.00 . . . no
H8A C8 H8B 108.00 . . . no
C7 C8 H8A 110.00 3_666 . . no
C7 C8 H8B 110.00 3_666 . . 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
O2 Ge01 O1 C1 22.9(2) . . . . no
O3 Ge01 O1 C1 129.8(2) . . . . no
O1 Ge01 O2 C2 -0.6(2) . . . . no
O3 Ge01 O2 C2 -83.7(2) . . . . no
O1 Ge01 O3 C7 15.3(3) . . . . no
O1 Ge01 O3 C8 158.4(3) . . . . no
O2 Ge01 O3 C7 99.2(3) . . . . no
O2 Ge01 O3 C8 -117.8(3) . . . . no
Ge01 O1 C1 C2 -35.7(3) . . . . no
Ge01 O1 C1 C5 83.9(2) . . . . no
Ge01 O1 C1 C6 -162.0(2) . . . . no
Ge01 O2 C2 C1 -17.4(3) . . . . no
Ge01 O2 C2 C3 -142.2(2) . . . . no
Ge01 O2 C2 C4 103.0(3) . . . . no
Ge01 O3 C7 C8 -154.8(3) . . . 3_666 no
C8 O3 C7 C8 60.6(5) . . . 3_666 no
Ge01 O3 C8 C7 150.9(3) . . . 3_666 no
C7 O3 C8 C7 -60.1(5) . . . 3_666 no
O1 C1 C2 O2 33.2(3) . . . . no
O1 C1 C2 C3 152.5(3) . . . . no
O1 C1 C2 C4 -82.0(3) . . . . no
C5 C1 C2 O2 -80.9(3) . . . . no
C5 C1 C2 C3 38.5(4) . . . . no
C5 C1 C2 C4 164.0(3) . . . . no
C6 C1 C2 O2 153.5(3) . . . . no
C6 C1 C2 C3 -87.2(4) . . . . no
C6 C1 C2 C4 38.4(4) . . . . no
O1 C1 C5 F4 53.4(3) . . . . no
O1 C1 C5 F5 175.2(3) . . . . no
O1 C1 C5 F6 -63.4(3) . . . . no
C2 C1 C5 F4 168.5(2) . . . . no
C2 C1 C5 F5 -69.7(3) . . . . no
C2 C1 C5 F6 51.7(4) . . . . no
C6 C1 C5 F4 -60.9(3) . . . . no
C6 C1 C5 F5 61.0(4) . . . . no
C6 C1 C5 F6 -177.7(3) . . . . no
O1 C1 C6 F1 175.8(3) . . . . no
O1 C1 C6 F2 -63.6(4) . . . . no
O1 C1 C6 F3 54.7(4) . . . . no
C2 C1 C6 F1 56.2(4) . . . . no
C2 C1 C6 F2 176.8(3) . . . . no
C2 C1 C6 F3 -64.9(4) . . . . no
C5 C1 C6 F1 -72.1(4) . . . . no
C5 C1 C6 F2 48.6(4) . . . . no
C5 C1 C6 F3 166.9(3) . . . . no
O2 C2 C3 F7 49.8(4) . . . . no
O2 C2 C3 F8 172.2(3) . . . . no
O2 C2 C3 F9 -68.6(4) . . . . no
C1 C2 C3 F7 -68.7(4) . . . . no
C1 C2 C3 F8 53.6(4) . . . . no
C1 C2 C3 F9 172.9(3) . . . . no
C4 C2 C3 F7 163.0(3) . . . . no
C4 C2 C3 F8 -74.6(4) . . . . no
C4 C2 C3 F9 44.7(4) . . . . no
O2 C2 C4 F10 49.1(4) . . . . no
O2 C2 C4 F11 169.6(3) . . . . no
O2 C2 C4 F12 -68.2(4) . . . . no
C1 C2 C4 F10 164.6(3) . . . . no
C1 C2 C4 F11 -74.8(4) . . . . no
C1 C2 C4 F12 47.4(4) . . . . no
C3 C2 C4 F10 -65.6(4) . . . . no
C3 C2 C4 F11 55.0(4) . . . . no
C3 C2 C4 F12 177.1(3) . . . . no
O3 C7 C8 O3 -60.1(5) . . 3_666 3_666 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)
#
C7 H7A F9 0.9900 2.4600 3.112(5) 123.00 1_545 yes
C7 H7A O1 0.9900 2.5100 3.032(5) 113.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

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

data_mo_tscfl29_0m
_database_code_depnum_ccdc_archive 'CCDC 2286083'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;TUM School of Natural Sciences, WACKER Institute of Silicon Chemistry and Catalysis Research Center
Germany
;
_audit_update_record             
;
2023-08-30 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
[K(18-c-6)][F-1]
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H22.774 F24.997 Ge K O10, C24 H24 F25 Ge K O10'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C48 H46.78 F49.99 Ge2 K2 O20'
_chemical_formula_iupac          ?
_chemical_formula_weight         2116.91
_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
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'
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'
K K 0.2009 0.2494 ' 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'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   11.2001(10)
_cell_length_b                   15.7831(14)
_cell_length_c                   22.3057(19)
_cell_angle_alpha                107.062(3)
_cell_angle_beta                 102.834(3)
_cell_angle_gamma                95.235(3)
_cell_volume                     3623.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9510
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.72
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.279
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2093
_exptl_absorpt_coefficient_mu    1.141
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   ' multi-scan'
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.745

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator				Sebastian Stigler
scanspeed					5 s per frame
dx						44 mm
phi-scans with delta-phi			= 0.5
omega-scans with delta-omega			= 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device_type  'Bruker Photon CMOS'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            133009
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             13270
# number of observed reflections (> n sig(I))
_reflns_number_gt                11373
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'OLEX2 (Puschmann, 2015),SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011), MERCURY (Wood, 2020)'
_computing_publication_material  'PLATON (Spek, 2011)'

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

# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0165P)²+7.4261P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         13270
_refine_ls_number_parameters     1277
_refine_ls_number_restraints     56
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.067

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

# 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge Uani 0.70928(3) 0.74577(2) 0.87867(2) 1.000 0.0154(1) d . . .
Ge2 Ge Uani 0.14247(2) 0.76294(2) 0.37613(2) 1.000 0.0147(1) d . . .
K1 K Uani 1.09944(5) 0.73902(4) 0.87868(3) 1.000 0.0195(2) d . . .
K2 K Uani 0.53297(5) 0.76394(4) 0.37336(3) 1.000 0.0199(2) d D . .
F1 F Uani 0.86535(15) 0.74279(13) 0.90561(8) 1.000 0.0298(6) d . . .
F2 F Uani 0.41876(16) 0.69921(13) 0.85858(8) 1.000 0.0313(6) d . . .
F3 F Uani 0.40800(18) 0.82363(14) 0.92622(10) 1.000 0.0414(7) d . . .
F4 F Uani 0.34294(16) 0.70025(15) 0.93987(10) 1.000 0.0415(7) d . . .
F5 F Uani 0.5216(2) 0.86491(13) 1.04322(10) 1.000 0.0445(7) d . . .
F6 F Uani 0.68660(19) 0.81406(13) 1.07210(8) 1.000 0.0383(6) d . . .
F7 F Uani 0.50851(19) 0.73660(13) 1.05822(9) 1.000 0.0393(7) d . . .
F8 F Uani 0.42198(18) 0.54926(13) 0.87269(9) 1.000 0.0390(6) d . . .
F9 F Uani 0.45087(17) 0.57121(12) 0.97501(8) 1.000 0.0301(6) d . . .
F10 F Uani 0.5584(2) 0.48858(12) 0.92086(10) 1.000 0.0426(7) d . . .
F11 F Uani 0.69269(17) 0.63116(14) 1.04823(9) 1.000 0.0362(6) d . . .
F12 F Uani 0.7760(2) 0.56950(15) 0.97188(11) 1.000 0.0474(8) d . . .
F13 F Uani 0.81207(15) 0.71159(14) 1.01416(9) 1.000 0.0366(6) d . . .
F14 F Uani 0.57725(16) 0.76733(13) 0.65440(8) 1.000 0.0348(6) d . . .
F15 F Uani 0.58304(17) 0.63130(13) 0.65290(8) 1.000 0.0358(6) d . . .
F16 F Uani 0.45996(15) 0.70498(13) 0.69951(8) 1.000 0.0321(6) d . . .
F17 F Uani 0.82268(17) 0.75271(15) 0.69010(9) 1.000 0.0398(7) d . . .
F18 F Uani 0.80003(18) 0.63614(13) 0.71978(10) 1.000 0.0400(7) d . . .
F19 F Uani 0.89790(15) 0.76030(12) 0.78916(8) 1.000 0.0259(5) d . . .
F20 F Uani 0.49947(17) 0.88986(14) 0.74352(10) 1.000 0.0378(7) d . . .
F21 F Uani 0.56679(19) 0.95561(12) 0.84676(10) 1.000 0.0398(7) d . . .
F22 F Uani 0.48225(15) 0.81817(12) 0.81064(9) 1.000 0.0286(5) d . . .
F23 F Uani 0.74860(18) 1.00404(12) 0.81176(11) 1.000 0.0406(7) d . . .
F24 F Uani 0.8874(8) 0.9171(13) 0.7959(9) 0.56(8) 0.028(3) d DP A 1
F24A F Uani 0.8861(12) 0.931(2) 0.815(2) 0.44(8) 0.041(5) d DP A 2
F25 F Uani 0.7308(7) 0.9142(3) 0.71964(13) 0.80(2) 0.0318(12) d DP A 1
F25A F Uani 0.792(3) 0.8940(12) 0.7262(6) 0.20(2) 0.031(5) d DP A 2
O1 O Uani 0.64382(17) 0.80052(13) 0.94440(9) 1.000 0.0196(6) d . . .
O2 O Uani 0.64833(19) 0.63878(13) 0.88717(9) 1.000 0.0217(6) d . . .
O3 O Uani 0.65068(17) 0.69339(12) 0.79164(9) 1.000 0.0180(6) d . . .
O4 O Uani 0.73914(18) 0.85282(13) 0.86236(9) 1.000 0.0201(6) d . . .
O9 O Uani 1.16382(19) 0.92043(14) 0.89854(10) 1.000 0.0274(7) d . . .
O10 O Uani 1.1693(2) 0.85765(14) 1.00632(10) 1.000 0.0291(7) d . . .
O11 O Uani 1.08588(19) 0.67441(14) 0.98062(10) 1.000 0.0264(7) d . . .
O12 O Uani 1.0813(2) 0.55465(14) 0.86085(10) 1.000 0.0280(7) d . . .
O13 O Uani 1.09986(18) 0.61779(14) 0.75702(10) 1.000 0.0249(6) d . . .
O14 O Uani 1.19561(18) 0.79811(14) 0.78732(10) 1.000 0.0241(6) d . . .
F26 F Uani 0.28152(16) 0.54162(12) 0.36758(9) 1.000 0.0292(6) d . . .
F27 F Uani 0.09113(16) 0.47256(11) 0.38726(9) 1.000 0.0285(6) d . . .
F28 F Uani -0.03553(14) 0.55415(11) 0.42328(8) 1.000 0.0229(5) d . . .
F29 F Uani 0.12056(15) 0.53245(12) 0.49019(8) 1.000 0.0267(5) d . . .
F30 F Uani -0.18404(15) 0.82575(12) 0.39754(8) 1.000 0.0287(6) d . . .
F31 F Uani 0.14838(17) 0.80262(13) 0.21017(8) 1.000 0.0326(6) d . . .
F32 F Uani -0.26826(15) 0.78676(12) 0.29525(9) 1.000 0.0310(6) d . . .
F33 F Uani 0.27506(17) 0.81301(13) 0.60014(8) 1.000 0.0340(6) d . . .
F34 F Uani 0.02886(16) 0.99720(11) 0.34374(9) 1.000 0.0310(6) d . . .
F35 F Uani 0.27541(17) 0.67118(13) 0.57600(8) 0.997(7) 0.0330(7) d . . .
F36 F Uani -0.14728(14) 0.70569(11) 0.33474(8) 1.000 0.0236(5) d . . .
F37 F Uani -0.11188(18) 0.97650(12) 0.39028(9) 1.000 0.0366(6) d . . .
F38 F Uani -0.15845(16) 0.94290(12) 0.28659(9) 1.000 0.0348(6) d . . .
F39 F Uani -0.18529(16) 0.79157(13) 0.19032(9) 1.000 0.0341(6) d . . .
F40 F Uani 0.39368(15) 0.75361(13) 0.54338(8) 1.000 0.0331(6) d . . .
F41 F Uani 0.37188(14) 0.67460(11) 0.42551(8) 1.000 0.0245(5) d . . .
F42 F Uani 0.28733(14) 0.79622(11) 0.36763(8) 1.000 0.0242(5) d . . .
F43 F Uani 0.34901(15) 0.57270(12) 0.47111(9) 1.000 0.0304(6) d . . .
F44 F Uani -0.04172(14) 0.72080(11) 0.45802(8) 1.000 0.0244(5) d . . .
F45 F Uani 0.02519(16) 0.68245(13) 0.54347(8) 1.000 0.0311(6) d . . .
F46 F Uani 0.05733(17) 0.82064(12) 0.54708(9) 1.000 0.0345(6) d . . .
F47 F Uani -0.17309(16) 0.66881(12) 0.21314(8) 1.000 0.0316(6) d . . .
F48 F Uani -0.05927(18) 0.70564(13) 0.15672(8) 1.000 0.0362(6) d . . .
F49 F Uani 0.03205(16) 0.90460(13) 0.22070(9) 1.000 0.0326(6) d . . .
F50 F Uani 0.17874(15) 0.90382(11) 0.30203(8) 1.000 0.0268(5) d . . .
C1 C Uani 0.5657(2) 0.74416(18) 0.96228(13) 1.000 0.0178(8) d . . .
C2 C Uani 0.6101(3) 0.64697(19) 0.94278(13) 1.000 0.0196(8) d . . .
C3 C Uani 0.6762(2) 0.74607(19) 0.75442(13) 1.000 0.0183(8) d . . .
C4 C Uani 0.6870(3) 0.84966(19) 0.79956(14) 1.000 0.0195(8) d . . .
O5 O Uani 0.20133(17) 0.79279(12) 0.46534(9) 1.000 0.0187(6) d . . .
C5 C Uani 0.4319(3) 0.7419(2) 0.92167(16) 1.000 0.0289(10) d . . .
C6 C Uani 0.5716(3) 0.7899(2) 1.03508(15) 1.000 0.0294(10) d . . .
O6 O Uani 0.11189(16) 0.64718(12) 0.37414(9) 1.000 0.0163(5) d . . .
C7 C Uani 0.5082(3) 0.5636(2) 0.92784(15) 1.000 0.0283(10) d . . .
O7 O Uani 0.06265(17) 0.72698(12) 0.28829(9) 1.000 0.0181(6) d . . .
O8 O Uani 0.04837(17) 0.85121(12) 0.38674(9) 1.000 0.0177(5) d . . .
C8 C Uani 0.7236(3) 0.6401(2) 0.99547(16) 1.000 0.0296(10) d . . .
C9 C Uani 0.5722(3) 0.7128(2) 0.68959(14) 1.000 0.0260(9) d . . .
C10 C Uani 0.8006(3) 0.7234(2) 0.73783(14) 1.000 0.0239(9) d . . .
C11 C Uani 0.5569(3) 0.8786(2) 0.79954(16) 1.000 0.0281(10) d . . .
C12 C Uani 0.7674(3) 0.9215(2) 0.78339(15) 1.000 0.0264(9) d D . .
C13 C Uani 1.2059(3) 0.9775(2) 0.96449(16) 1.000 0.0370(11) d . . .
C14 C Uani 1.1355(3) 0.9418(2) 1.00413(16) 1.000 0.0362(11) d . . .
O15 O Uani 0.6903(3) 0.7098(3) 0.46683(17) 0.774(4) 0.0255(10) d DP B 1
C15 C Uani 1.1131(4) 0.8244(2) 1.04810(16) 1.000 0.0367(10) d . . .
O15A O Uani 0.6946(9) 0.7650(8) 0.4934(6) 0.226(4) 0.027(4) d DP B 2
O16 O Uani 0.5562(3) 0.5800(2) 0.35042(18) 0.774(4) 0.0288(10) d DP B 1
C16 C Uani 1.1442(3) 0.7336(2) 1.04439(15) 1.000 0.0340(11) d . . .
O16A O Uani 0.5941(9) 0.5991(6) 0.3969(5) 0.226(4) 0.022(3) d DP B 2
O17 O Uani 0.4593(3) 0.6410(2) 0.24594(16) 0.774(4) 0.0299(10) d DP B 1
C17 C Uani 1.1024(3) 0.5848(2) 0.97310(17) 1.000 0.0343(11) d . . .
O17A O Uani 0.5029(10) 0.6022(6) 0.2710(4) 0.226(4) 0.028(3) d DP B 2
C18 C Uani 1.0291(4) 0.5281(2) 0.90632(17) 1.000 0.0381(11) d . . .
O18 O Uani 0.4452(3) 0.8217(2) 0.26735(15) 0.774(4) 0.0293(10) d DP B 1
O18A O Uani 0.4336(9) 0.7567(8) 0.2465(5) 0.226(4) 0.033(4) d DP B 2
C19 C Uani 1.0203(3) 0.5047(2) 0.79483(15) 1.000 0.0299(10) d . . .
O19 O Uani 0.5914(3) 0.9451(2) 0.38436(19) 0.774(4) 0.0261(10) d DP B 1
O19A O Uani 0.5560(10) 0.9197(7) 0.3413(6) 0.226(4) 0.030(3) d DP B 2
O20 O Uani 0.6526(3) 0.8896(2) 0.49484(16) 0.774(4) 0.0256(10) d DP B 1
C20 C Uani 1.1004(3) 0.5261(2) 0.75408(15) 1.000 0.0291(9) d . . .
O20A O Uani 0.6295(10) 0.9235(7) 0.4719(6) 0.226(4) 0.031(4) d DP B 2
C21 C Uani 1.1809(3) 0.6461(2) 0.72283(15) 1.000 0.0274(9) d . . .
C22 C Uani 1.1627(3) 0.7385(2) 0.72227(14) 1.000 0.0284(9) d . . .
C23 C Uani 1.1816(3) 0.8879(2) 0.79010(16) 1.000 0.0298(10) d . . .
C24 C Uani 1.2310(3) 0.9485(2) 0.85835(16) 1.000 0.0304(10) d . . .
C13A C Uani 0.3939(16) 0.5983(11) 0.2220(7) 0.226(4) 0.043(6) d DP B 2
C14A C Uani 0.420(2) 0.6740(11) 0.1962(8) 0.226(4) 0.036(6) d DP B 2
C16A C Uani 0.4741(14) 0.8312(9) 0.2292(7) 0.226(4) 0.038(6) d DP B 2
C17A C Uani 0.478(3) 0.9153(16) 0.2810(10) 0.226(4) 0.0393(17) d DP B 2
C19A C Uani 0.5449(14) 0.9919(10) 0.3941(7) 0.226(4) 0.036(6) d DP B 2
C20A C Uani 0.648(2) 1.0025(15) 0.4536(12) 0.226(4) 0.035(8) d DP B 2
C22A C Uani 0.7270(16) 0.9242(11) 0.5249(8) 0.226(4) 0.044(7) d DP B 2
C23A C Uani 0.700(2) 0.8434(13) 0.5454(9) 0.226(4) 0.040(8) d DP B 2
C25 C Uani 0.0841(3) 0.54670(19) 0.43332(14) 1.000 0.0205(8) d . . .
C25A C Uani 0.6761(14) 0.6843(10) 0.5087(6) 0.226(4) 0.035(5) d DP B 2
C26 C Uani 0.6629(4) 0.5636(3) 0.3907(3) 0.774(4) 0.0348(16) d DP B 1
C26A C Uani 0.689(4) 0.609(2) 0.4533(13) 0.226(4) 0.039(11) d DP B 2
C27 C Uani 0.0903(3) 0.8510(2) 0.25035(15) 1.000 0.0250(9) d . . .
C28 C Uani 0.1650(2) 0.63087(18) 0.43139(13) 1.000 0.0169(8) d . . .
C29 C Uani 0.5334(10) 0.5262(5) 0.2836(4) 0.774(4) 0.032(2) d DP B 1
C29A C Uani 0.6118(13) 0.5334(8) 0.3409(7) 0.226(4) 0.032(6) d DP B 2
C30 C Uani 0.1767(2) 0.72431(19) 0.48976(13) 1.000 0.0188(8) d . . .
C31 C Uani 0.4243(4) 0.5519(3) 0.2451(2) 0.774(4) 0.0331(16) d DP B 1
C31A C Uani 0.501(3) 0.5222(15) 0.2867(13) 0.226(4) 0.045(10) d DP B 2
C32 C Uani 0.4978(8) 0.9083(5) 0.2715(3) 0.774(4) 0.044(2) d DP B 1
C33 C Uani 0.2821(3) 0.7400(2) 0.55270(14) 1.000 0.0248(9) d . . .
C34 C Uani 0.0530(3) 0.7362(2) 0.50974(14) 1.000 0.0244(9) d . . .
C35 C Uani 0.2941(3) 0.6045(2) 0.42442(14) 1.000 0.0227(9) d . . .
C36 C Uani -0.0016(2) 0.78992(19) 0.26974(13) 1.000 0.0191(8) d . . .
C37 C Uani 0.4234(4) 0.7598(3) 0.2040(2) 0.774(4) 0.0340(14) d DP B 1
C38 C Uani -0.0466(2) 0.84415(18) 0.33234(13) 1.000 0.0181(8) d . . .
C39 C Uani 0.6732(13) 0.6158(7) 0.4596(5) 0.774(4) 0.031(3) d DP B 1
C40 C Uani 0.5065(4) 0.9709(3) 0.3375(2) 0.774(4) 0.0393(17) d DP B 1
C41 C Uani -0.1632(3) 0.7905(2) 0.33968(14) 1.000 0.0225(9) d . . .
C42 C Uani 0.6035(7) 1.0037(5) 0.4482(4) 0.774(4) 0.034(2) d DP B 1
C43 C Uani 0.6967(4) 0.9778(3) 0.4960(2) 0.774(4) 0.0322(16) d DP B 1
C44 C Uani -0.0722(3) 0.9416(2) 0.33811(15) 1.000 0.0240(9) d . . .
C45 C Uani 0.7413(5) 0.8608(5) 0.5383(3) 0.774(4) 0.0323(19) d DP B 1
C46 C Uani 0.6992(4) 0.7647(4) 0.5310(3) 0.774(4) 0.0329(18) d DP B 1
C47 C Uani -0.1068(3) 0.7385(2) 0.20696(14) 1.000 0.0267(9) d . . .
C48 C Uani 0.3681(5) 0.6702(4) 0.2046(3) 0.774(4) 0.0330(17) d DP B 1
H13C H Uiso 1.19191 1.03950 0.96752 1.000 0.0440 c RU . .
H13D H Uiso 1.29598 0.97903 0.98112 1.000 0.0440 c RU . .
H14C H Uiso 1.15494 0.98494 1.04873 1.000 0.0430 c RU . .
H14D H Uiso 1.04507 0.93387 0.98450 1.000 0.0430 c RU . .
H15A H Uiso 1.02188 0.82063 1.03460 1.000 0.0440 c RU . .
H15B H Uiso 1.14417 0.86562 1.09334 1.000 0.0440 c RU . .
H16B H Uiso 1.23536 0.73603 1.05373 1.000 0.0410 c RU . .
H16C H Uiso 1.11409 0.71216 1.07675 1.000 0.0410 c RU . .
H17C H Uiso 1.07302 0.56443 1.00607 1.000 0.0410 c RU . .
H17D H Uiso 1.19149 0.58005 0.97873 1.000 0.0410 c RU . .
H18A H Uiso 1.03231 0.46382 0.90057 1.000 0.0460 c RU . .
H18B H Uiso 0.94116 0.53655 0.89961 1.000 0.0460 c RU . .
H19C H Uiso 0.93765 0.52161 0.78233 1.000 0.0360 c RU . .
H19D H Uiso 1.00876 0.43945 0.78874 1.000 0.0360 c RU . .
H20C H Uiso 1.18622 0.51692 0.77058 1.000 0.0350 c RU . .
H20D H Uiso 1.06793 0.48601 0.70857 1.000 0.0350 c RU . .
H21A H Uiso 1.16142 0.60427 0.67779 1.000 0.0330 c RU . .
H21B H Uiso 1.26832 0.64661 0.74465 1.000 0.0330 c RU . .
H22C H Uiso 1.21523 0.75894 0.69721 1.000 0.0340 c RU . .
H22D H Uiso 1.07483 0.73794 0.70121 1.000 0.0340 c RU . .
H23B H Uiso 1.09267 0.89094 0.77435 1.000 0.0360 c RU . .
H23C H Uiso 1.22727 0.90725 0.76185 1.000 0.0360 c RU . .
H24A H Uiso 1.32033 0.94632 0.87380 1.000 0.0360 c RU . .
H24B H Uiso 1.22234 1.01112 0.86068 1.000 0.0360 c RU . .
H13A H Uiso 0.32162 0.60524 0.24060 0.226(4) 0.0510 c RUP B 2
H13B H Uiso 0.37554 0.53988 0.18665 0.226(4) 0.0510 c RUP B 2
H14A H Uiso 0.49726 0.66999 0.18159 0.226(4) 0.0420 c RUP B 2
H14B H Uiso 0.35095 0.67026 0.15868 0.226(4) 0.0420 c RUP B 2
H16A H Uiso 0.49558 0.82761 0.18980 0.226(4) 0.0450 c RUP B 2
H17A H Uiso 0.50848 0.96681 0.26840 0.226(4) 0.0470 c RUP B 2
H17B H Uiso 0.39318 0.92066 0.28567 0.226(4) 0.0470 c RUP B 2
H19A H Uiso 0.46346 0.98015 0.40314 0.226(4) 0.0430 c RUP B 2
H19B H Uiso 0.54942 1.04818 0.38291 0.226(4) 0.0430 c RUP B 2
H20A H Uiso 0.72970 1.00933 0.44391 0.226(4) 0.0420 c RUP B 2
H20B H Uiso 0.64570 1.05658 0.48947 0.226(4) 0.0420 c RUP B 2
H22A H Uiso 0.73576 0.97972 0.56185 0.226(4) 0.0530 c RUP B 2
H22B H Uiso 0.80623 0.92377 0.51220 0.226(4) 0.0530 c RUP B 2
H23A H Uiso 0.68847 0.84483 0.58656 0.226(4) 0.0470 c RUP B 2
H25A H Uiso 0.59237 0.67445 0.51565 0.226(4) 0.0410 c RUP B 2
H25B H Uiso 0.73856 0.68812 0.54893 0.226(4) 0.0410 c RUP B 2
H26A H Uiso 0.73827 0.58200 0.37829 0.774(4) 0.0420 c RUP B 1
H26B H Uiso 0.65562 0.49864 0.38531 0.774(4) 0.0420 c RUP B 1
H26C H Uiso 0.77115 0.62074 0.44504 0.226(4) 0.0450 c RUP B 2
H26D H Uiso 0.68366 0.55234 0.46417 0.226(4) 0.0450 c RUP B 2
H29A H Uiso 0.51613 0.46168 0.27913 0.774(4) 0.0380 c RUP B 1
H29B H Uiso 0.60726 0.53653 0.26761 0.774(4) 0.0380 c RUP B 1
H29C H Uiso 0.61955 0.47559 0.34922 0.226(4) 0.0380 c RUP B 2
H29D H Uiso 0.68815 0.55423 0.33031 0.226(4) 0.0380 c RUP B 2
H31A H Uiso 0.39926 0.51029 0.19983 0.774(4) 0.0400 c RUP B 1
H31B H Uiso 0.35308 0.54862 0.26434 0.774(4) 0.0400 c RUP B 1
H31C H Uiso 0.50279 0.47133 0.24846 0.226(4) 0.0520 c RUP B 2
H31D H Uiso 0.42448 0.50915 0.29981 0.226(4) 0.0520 c RUP B 2
H32 H Uiso 0.52343 0.92423 0.23788 0.774(4) 0.0520 c RUP B 1
H37A H Uiso 0.50237 0.75573 0.19114 0.774(4) 0.0410 c RUP B 1
H37B H Uiso 0.36564 0.77988 0.17241 0.774(4) 0.0410 c RUP B 1
H39A H Uiso 0.59687 0.59878 0.47173 0.774(4) 0.0370 c RUP B 1
H39B H Uiso 0.74467 0.60263 0.48857 0.774(4) 0.0370 c RUP B 1
H40A H Uiso 0.53595 1.03333 0.34018 0.774(4) 0.0470 c RUP B 1
H40B H Uiso 0.42361 0.96837 0.34632 0.774(4) 0.0470 c RUP B 1
H42A H Uiso 0.52220 0.99995 0.45866 0.774(4) 0.0400 c RUP B 1
H42B H Uiso 0.63045 1.06643 0.45078 0.774(4) 0.0400 c RUP B 1
H43A H Uiso 0.77727 0.97911 0.48456 0.774(4) 0.0380 c RUP B 1
H43B H Uiso 0.70950 1.02099 0.54008 0.774(4) 0.0380 c RUP B 1
H45A H Uiso 0.75070 0.89906 0.58360 0.774(4) 0.0390 c RUP B 1
H45B H Uiso 0.82310 0.86716 0.52857 0.774(4) 0.0390 c RUP B 1
H46A H Uiso 0.75912 0.74559 0.56229 0.774(4) 0.0400 c RUP B 1
H46B H Uiso 0.61722 0.75824 0.54055 0.774(4) 0.0400 c RUP B 1
H48A H Uiso 0.29296 0.67534 0.22100 0.774(4) 0.0400 c RUP B 1
H48B H Uiso 0.34411 0.62639 0.16009 0.774(4) 0.0400 c RUP B 1


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

# 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 F1 1.7274(18) . . yes
Ge1 O1 1.812(2) . . yes
Ge1 O2 1.841(2) . . yes
Ge1 O3 1.8100(19) . . yes
Ge1 O4 1.847(2) . . yes
Ge2 O7 1.8539(19) . . yes
Ge2 O8 1.815(2) . . yes
Ge2 O6 1.814(2) . . yes
Ge2 F42 1.7274(17) . . yes
Ge2 O5 1.8511(19) . . yes
K1 O9 2.766(2) . . yes
K1 O10 2.800(2) . . yes
K1 O11 2.778(2) . . yes
K1 O12 2.801(2) . . yes
K1 F1 2.8188(18) . . yes
K1 F19 2.7794(18) . . yes
K1 O14 2.844(2) . . yes
K1 F4 2.969(2) . 1_655 yes
K1 O13 2.826(2) . . yes
K2 O16A 2.912(10) . . yes
K2 O17A 2.815(9) . . yes
K2 O20 2.796(3) . . yes
K2 O15A 2.874(12) . . yes
K2 F41 2.8333(18) . . yes
K2 F42 2.8254(18) . . yes
K2 O15 2.805(4) . . yes
K2 O16 2.843(3) . . yes
K2 O17 2.820(3) . . yes
K2 O18 2.790(3) . . yes
K2 O19 2.800(3) . . yes
K2 O18A 2.765(11) . . yes
K2 O19A 2.760(12) . . yes
K2 O20A 2.746(12) . . yes
F2 C5 1.338(4) . . yes
F3 C5 1.321(4) . . yes
F4 C5 1.344(4) . . yes
F5 C6 1.337(4) . . yes
F6 C6 1.319(4) . . yes
F7 C6 1.335(4) . . yes
F8 C7 1.329(4) . . yes
F9 C7 1.332(4) . . yes
F10 C7 1.340(4) . . yes
F11 C8 1.340(4) . . yes
F12 C8 1.332(4) . . yes
F13 C8 1.329(4) . . yes
F14 C9 1.329(4) . . yes
F15 C9 1.339(4) . . yes
F16 C9 1.325(4) . . yes
F17 C10 1.339(4) . . yes
F18 C10 1.316(4) . . yes
F19 C10 1.333(4) . . yes
F20 C11 1.342(4) . . yes
F21 C11 1.331(4) . . yes
F22 C11 1.325(4) . . yes
F23 C12 1.329(4) . . yes
F24 C12 1.323(11) . . yes
F24A C12 1.33(3) . . yes
F25 C12 1.356(4) . . yes
F25A C12 1.321(19) . . yes
O1 C1 1.392(3) . . yes
O2 C2 1.375(4) . . yes
O3 C3 1.389(4) . . yes
O4 C4 1.377(3) . . yes
O9 C24 1.428(4) . . yes
O9 C13 1.426(4) . . yes
O10 C14 1.425(4) . . yes
O10 C15 1.424(4) . . yes
O11 C17 1.409(4) . . yes
O11 C16 1.421(4) . . yes
O12 C19 1.425(4) . . yes
O12 C18 1.419(4) . . yes
O13 C20 1.430(4) . . yes
O13 C21 1.428(4) . . yes
O14 C23 1.425(4) . . yes
O14 C22 1.423(4) . . yes
F26 C35 1.330(4) . . yes
F27 C25 1.334(4) . . yes
F28 C25 1.331(4) . . yes
F29 C25 1.334(3) . . yes
F30 C41 1.329(3) . . yes
F31 C27 1.326(4) . . yes
F32 C41 1.344(4) . . yes
F33 C33 1.339(4) . . yes
F34 C44 1.326(4) . . yes
F35 C33 1.338(4) . . yes
F36 C41 1.342(4) . . yes
F37 C44 1.324(4) . . yes
F38 C44 1.334(4) . . yes
F39 C47 1.336(4) . . yes
F40 C33 1.321(4) . . yes
F41 C35 1.335(4) . . yes
F43 C35 1.339(4) . . yes
F44 C34 1.327(4) . . yes
F45 C34 1.347(4) . . yes
F46 C34 1.338(4) . . yes
F47 C47 1.329(4) . . yes
F48 C47 1.335(4) . . yes
F49 C27 1.348(4) . . yes
F50 C27 1.335(4) . . yes
C1 C6 1.555(4) . . no
C1 C2 1.623(4) . . no
C1 C5 1.561(4) . . no
C2 C8 1.564(5) . . no
C2 C7 1.564(5) . . no
C3 C9 1.555(4) . . no
C3 C10 1.565(4) . . no
C3 C4 1.627(4) . . no
C4 C12 1.557(5) . . no
C4 C11 1.566(5) . . no
O5 C30 1.378(4) . . yes
O6 C28 1.391(3) . . yes
O7 C36 1.384(4) . . yes
O8 C38 1.394(3) . . yes
C13 C14 1.497(5) . . no
O15 C39 1.435(13) . . yes
C15 C16 1.489(5) . . no
O15 C46 1.415(7) . . yes
O15A C23A 1.41(2) . . yes
O15A C25A 1.42(2) . . yes
O16 C26 1.421(6) . . yes
O16 C29 1.434(9) . . yes
O16A C26A 1.41(4) . . yes
O16A C29A 1.436(18) . . yes
O17 C48 1.422(7) . . yes
C17 C18 1.495(5) . . no
O17 C31 1.419(6) . . yes
O17A C31A 1.41(3) . . yes
O17A C13A 1.429(19) . . yes
O18 C32 1.407(9) . . yes
O18 C37 1.416(5) . . yes
O18A C16A 1.41(2) . . yes
O18A C14A 1.42(2) . . yes
O19 C40 1.429(6) . . yes
O19 C42 1.421(9) . . yes
C19 C20 1.494(5) . . no
O19A C17A 1.41(3) . . yes
O19A C19A 1.416(19) . . yes
O20 C45 1.431(7) . . yes
O20 C43 1.425(6) . . yes
O20A C22A 1.42(2) . . yes
O20A C20A 1.43(3) . . yes
C21 C22 1.494(5) . . no
C23 C24 1.488(5) . . no
C13 H13D 0.9900 . . no
C13 H13C 0.9900 . . no
C14 H14D 0.9900 . . no
C14 H14C 0.9900 . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C16 H16C 0.9900 . . no
C16 H16B 0.9900 . . no
C17 H17C 0.9900 . . no
C17 H17D 0.9900 . . no
C18 H18A 0.9900 . . no
C18 H18B 0.9900 . . no
C19 H19C 0.9900 . . no
C19 H19D 0.9900 . . no
C20 H20C 0.9900 . . no
C20 H20D 0.9900 . . no
C21 H21B 0.9900 . . no
C21 H21A 0.9900 . . no
C22 H22D 0.9900 . . no
C22 H22C 0.9900 . . no
C23 H23B 0.9900 . . no
C23 H23C 0.9900 . . no
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
C13A C14A 1.50(3) . . no
C16A C17A 1.47(3) . . no
C19A C20A 1.51(3) . . no
C22A C23A 1.50(3) . . no
C25 C28 1.555(4) . . no
C25A C26A 1.49(3) . . no
C26 C39 1.488(12) . . no
C27 C36 1.561(4) . . no
C28 C30 1.628(4) . . no
C28 C35 1.568(4) . . no
C29 C31 1.491(11) . . no
C29A C31A 1.48(3) . . no
C30 C33 1.560(4) . . no
C30 C34 1.558(4) . . no
C32 C40 1.489(8) . . no
C36 C38 1.621(4) . . no
C36 C47 1.560(4) . . no
C37 C48 1.496(8) . . no
C38 C41 1.557(4) . . no
C38 C44 1.564(4) . . no
C42 C43 1.494(9) . . no
C45 C46 1.497(10) . . no
C13A H13A 0.9900 . . no
C13A H13B 0.9900 . . no
C14A H14A 0.9900 . . no
C14A H14B 0.9900 . . no
C16A H16A 0.9500 . . no
C17A H17B 0.9900 . . no
C17A H17A 0.9900 . . no
C19A H19B 0.9900 . . no
C19A H19A 0.9900 . . no
C20A H20B 0.9900 . . no
C20A H20A 0.9900 . . no
C22A H22A 0.9900 . . no
C22A H22B 0.9900 . . no
C23A H23A 0.9500 . . no
C25A H25A 0.9900 . . no
C25A H25B 0.9900 . . no
C26 H26A 0.9900 . . no
C26 H26B 0.9900 . . no
C26A H26D 0.9900 . . no
C26A H26C 0.9900 . . no
C29 H29B 0.9900 . . no
C29 H29A 0.9900 . . no
C29A H29C 0.9900 . . no
C29A H29D 0.9900 . . no
C31 H31B 0.9900 . . no
C31 H31A 0.9900 . . no
C31A H31D 0.9900 . . no
C31A H31C 0.9900 . . no
C32 H32 0.9500 . . no
C37 H37B 0.9900 . . no
C37 H37A 0.9900 . . no
C39 H39A 0.9900 . . no
C39 H39B 0.9900 . . no
C40 H40B 0.9900 . . no
C40 H40A 0.9900 . . no
C42 H42A 0.9900 . . no
C42 H42B 0.9900 . . no
C43 H43A 0.9900 . . no
C43 H43B 0.9900 . . no
C45 H45A 0.9900 . . no
C45 H45B 0.9900 . . no
C46 H46A 0.9900 . . no
C46 H46B 0.9900 . . no
C48 H48A 0.9900 . . no
C48 H48B 0.9900 . . 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
F1 Ge1 O1 112.26(9) . . . yes
F1 Ge1 O2 97.51(10) . . . yes
F1 Ge1 O3 112.28(9) . . . yes
F1 Ge1 O4 93.38(10) . . . yes
O1 Ge1 O2 86.71(9) . . . yes
O1 Ge1 O3 135.46(9) . . . yes
O1 Ge1 O4 90.59(9) . . . yes
O2 Ge1 O3 87.58(9) . . . yes
O2 Ge1 O4 169.01(9) . . . yes
O3 Ge1 O4 86.89(9) . . . yes
O5 Ge2 O6 86.92(9) . . . yes
O5 Ge2 O7 172.04(9) . . . yes
O5 Ge2 O8 90.36(9) . . . yes
F42 Ge2 O5 92.36(8) . . . yes
F42 Ge2 O6 114.79(9) . . . yes
F42 Ge2 O7 95.58(8) . . . yes
F42 Ge2 O8 113.85(9) . . . yes
O6 Ge2 O7 89.19(9) . . . yes
O6 Ge2 O8 131.36(9) . . . yes
O7 Ge2 O8 87.01(9) . . . yes
F1 K1 F19 59.76(5) . . . yes
F1 K1 O9 98.29(7) . . . yes
F1 K1 O10 79.87(6) . . . yes
F19 K1 O14 72.98(6) . . . yes
F4 K1 F19 163.09(6) 1_655 . . yes
O9 K1 O10 61.54(6) . . . yes
O9 K1 O11 121.73(7) . . . yes
O9 K1 O12 169.36(7) . . . yes
F1 K1 O11 67.91(6) . . . yes
F1 K1 O12 91.88(7) . . . yes
F1 K1 O13 115.35(6) . . . yes
F1 K1 O14 130.76(6) . . . yes
F1 K1 F4 135.93(6) . . 1_655 yes
F19 K1 O9 81.07(6) . . . yes
F19 K1 O10 119.82(6) . . . yes
F19 K1 O11 125.59(6) . . . yes
F19 K1 O12 106.98(6) . . . yes
F19 K1 O13 74.04(6) . . . yes
O11 K1 O14 161.18(7) . . . yes
F4 K1 O11 68.35(6) 1_655 . . yes
O12 K1 O13 60.06(6) . . . yes
O12 K1 O14 115.64(7) . . . yes
F4 K1 O12 70.38(7) 1_655 . . yes
O13 K1 O14 58.60(7) . . . yes
F4 K1 O13 90.84(6) 1_655 . . yes
F4 K1 O14 92.84(6) 1_655 . . yes
O9 K1 O14 59.33(6) . . . yes
F4 K1 O9 99.87(7) 1_655 . . yes
O10 K1 O11 60.35(7) . . . yes
O10 K1 O12 117.74(7) . . . yes
O10 K1 O13 164.16(7) . . . yes
O10 K1 O14 115.67(7) . . . yes
F4 K1 O10 74.29(6) 1_655 . . yes
O11 K1 O12 59.53(6) . . . yes
O11 K1 O13 119.58(7) . . . yes
O9 K1 O13 117.34(7) . . . yes
F42 K2 O19 86.00(8) . . . yes
F42 K2 O20 98.91(8) . . . yes
F42 K2 O16A 117.5(2) . . . yes
F42 K2 O17A 103.6(2) . . . yes
F42 K2 O15A 120.4(2) . . . yes
F41 K2 O16A 62.2(2) . . . yes
F41 K2 O17A 88.7(2) . . . yes
F41 K2 O18A 114.6(2) . . . yes
F41 K2 O19A 138.0(2) . . . yes
F41 K2 O20A 102.9(3) . . . yes
F42 K2 O15 127.87(8) . . . yes
F42 K2 O16 113.54(8) . . . yes
F42 K2 O17 91.53(8) . . . yes
F42 K2 O18 70.28(8) . . . yes
O16 K2 O19 159.42(10) . . . yes
O16 K2 O20 119.26(10) . . . yes
O17 K2 O18 59.30(10) . . . yes
O17 K2 O19 116.09(11) . . . yes
O17 K2 O20 168.56(10) . . . yes
O18 K2 O19 60.05(10) . . . yes
O18 K2 O20 120.02(10) . . . yes
O19 K2 O20 60.45(11) . . . yes
O15A K2 O16A 57.9(3) . . . yes
O15A K2 O17A 113.4(3) . . . yes
O15A K2 O18A 164.8(3) . . . yes
O15A K2 O19A 117.0(4) . . . yes
O15A K2 O20A 60.0(4) . . . yes
O16A K2 O17A 58.1(3) . . . yes
O16A K2 O18A 118.1(3) . . . yes
O16A K2 O19A 159.6(3) . . . yes
O16A K2 O20A 117.8(3) . . . yes
O17A K2 O18A 60.0(3) . . . yes
O17A K2 O19A 116.0(3) . . . yes
O17A K2 O20A 164.1(3) . . . yes
O18A K2 O19A 60.9(4) . . . yes
F42 K2 O18A 74.8(2) . . . yes
F42 K2 O19A 82.6(2) . . . yes
F42 K2 O20A 91.9(2) . . . yes
O15 K2 O16 59.18(12) . . . yes
O15 K2 O17 116.30(11) . . . yes
O15 K2 O18 161.76(10) . . . yes
O15 K2 O19 114.63(12) . . . yes
O15 K2 O20 60.30(11) . . . yes
O16 K2 O17 59.59(10) . . . yes
O16 K2 O18 118.84(10) . . . yes
F41 K2 F42 57.85(5) . . . yes
F41 K2 O15 74.89(9) . . . yes
F41 K2 O16 67.43(8) . . . yes
F41 K2 O17 96.80(8) . . . yes
F41 K2 O18 122.28(8) . . . yes
F41 K2 O19 132.09(9) . . . yes
F41 K2 O20 92.74(8) . . . yes
F41 K2 O15A 77.5(2) . . . yes
O19A K2 O20A 61.8(4) . . . yes
O18A K2 O20A 122.3(4) . . . yes
Ge1 F1 K1 148.04(9) . . . yes
K1 F4 C5 108.42(19) 1_455 . . yes
K1 F19 C10 149.09(19) . . . yes
Ge1 O1 C1 115.82(17) . . . yes
Ge1 O2 C2 114.88(18) . . . yes
Ge1 O3 C3 115.50(17) . . . yes
Ge1 O4 C4 114.82(18) . . . yes
C13 O9 C24 111.7(2) . . . yes
K1 O9 C13 116.38(18) . . . yes
K1 O9 C24 119.65(18) . . . yes
K1 O10 C14 107.30(17) . . . yes
K1 O10 C15 111.88(18) . . . yes
C14 O10 C15 111.5(3) . . . yes
K1 O11 C16 116.75(18) . . . yes
C16 O11 C17 112.6(2) . . . yes
K1 O11 C17 117.78(18) . . . yes
C18 O12 C19 113.8(3) . . . yes
K1 O12 C19 109.72(18) . . . yes
K1 O12 C18 113.47(18) . . . yes
K1 O13 C20 115.87(17) . . . yes
K1 O13 C21 117.34(17) . . . yes
C20 O13 C21 112.2(2) . . . yes
K1 O14 C22 116.74(18) . . . yes
C22 O14 C23 111.9(2) . . . yes
K1 O14 C23 113.95(17) . . . yes
K2 F41 C35 153.74(17) . . . yes
Ge2 F42 K2 147.96(9) . . . yes
C2 C1 C6 117.2(2) . . . no
O1 C1 C6 107.8(2) . . . yes
C2 C1 C5 112.3(2) . . . no
O1 C1 C2 105.7(2) . . . yes
O1 C1 C5 105.5(2) . . . yes
C5 C1 C6 107.6(2) . . . no
C1 C2 C7 115.8(3) . . . no
C7 C2 C8 107.2(2) . . . no
O2 C2 C7 107.4(2) . . . yes
C1 C2 C8 112.7(2) . . . no
O2 C2 C1 106.1(2) . . . yes
O2 C2 C8 107.2(3) . . . yes
O3 C3 C4 105.9(2) . . . yes
C9 C3 C10 107.4(2) . . . no
O3 C3 C10 105.9(2) . . . yes
C4 C3 C9 116.5(2) . . . no
O3 C3 C9 107.1(2) . . . yes
C4 C3 C10 113.4(2) . . . no
O4 C4 C3 106.1(2) . . . yes
O4 C4 C11 105.6(2) . . . yes
C11 C4 C12 107.9(3) . . . no
C3 C4 C12 115.7(2) . . . no
C3 C4 C11 112.5(2) . . . no
O4 C4 C12 108.5(2) . . . yes
F2 C5 C1 110.6(3) . . . yes
F2 C5 F4 107.5(3) . . . yes
F4 C5 C1 113.0(3) . . . yes
F3 C5 F4 107.3(3) . . . yes
F3 C5 C1 111.7(3) . . . yes
F2 C5 F3 106.4(3) . . . yes
Ge2 O5 C30 114.74(16) . . . yes
F6 C6 C1 112.4(3) . . . yes
F7 C6 C1 111.9(3) . . . yes
F5 C6 C1 110.8(3) . . . yes
F5 C6 F6 106.3(3) . . . yes
F5 C6 F7 106.8(3) . . . yes
F6 C6 F7 108.3(3) . . . yes
Ge2 O6 C28 115.49(17) . . . yes
F8 C7 F9 107.8(3) . . . yes
Ge2 O7 C36 113.93(16) . . . yes
F8 C7 C2 112.4(3) . . . yes
F9 C7 F10 107.1(3) . . . yes
F8 C7 F10 106.1(3) . . . yes
F10 C7 C2 110.7(3) . . . yes
F9 C7 C2 112.5(2) . . . yes
F11 C8 C2 112.9(3) . . . yes
F11 C8 F13 108.4(3) . . . yes
F11 C8 F12 107.1(3) . . . yes
Ge2 O8 C38 115.25(16) . . . yes
F12 C8 F13 105.8(3) . . . yes
F12 C8 C2 111.0(3) . . . yes
F13 C8 C2 111.3(3) . . . yes
F14 C9 F15 106.9(2) . . . yes
F14 C9 F16 108.5(3) . . . yes
F14 C9 C3 111.9(3) . . . yes
F15 C9 F16 106.4(3) . . . yes
F16 C9 C3 112.0(2) . . . yes
F15 C9 C3 110.9(3) . . . yes
F18 C10 C3 111.1(3) . . . yes
F19 C10 C3 111.6(2) . . . yes
F17 C10 F18 107.6(2) . . . yes
F17 C10 F19 106.9(3) . . . yes
F17 C10 C3 112.8(3) . . . yes
F18 C10 F19 106.6(3) . . . yes
F20 C11 F21 107.3(3) . . . yes
F20 C11 F22 107.8(3) . . . yes
F20 C11 C4 113.3(3) . . . yes
F21 C11 F22 106.2(3) . . . yes
F21 C11 C4 111.1(3) . . . yes
F22 C11 C4 110.8(3) . . . yes
F23 C12 F24 110.9(9) . . . yes
F23 C12 F25 101.6(3) . . . yes
F25A C12 C4 115.3(10) . . . yes
F23 C12 F24A 98.0(15) . . . yes
F23 C12 F25A 124.8(9) . . . yes
F23 C12 C4 111.5(3) . . . yes
F24 C12 C4 114.3(9) . . . yes
F25 C12 C4 111.6(4) . . . yes
F24A C12 C4 110.0(15) . . . yes
O9 C13 C14 108.7(3) . . . yes
O10 C14 C13 109.3(3) . . . yes
O10 C15 C16 108.9(3) . . . yes
C39 O15 C46 112.5(6) . . . yes
K2 O15 C39 117.2(5) . . . yes
K2 O15 C46 112.4(3) . . . yes
C23A O15A C25A 113.6(13) . . . yes
K2 O15A C25A 114.8(8) . . . yes
K2 O15A C23A 112.5(11) . . . yes
O11 C16 C15 107.9(3) . . . yes
K2 O16 C26 115.5(3) . . . yes
C26 O16 C29 112.5(5) . . . yes
K2 O16 C29 115.8(4) . . . yes
C26A O16A C29A 111.6(17) . . . yes
K2 O16A C26A 116.6(14) . . . yes
K2 O16A C29A 113.4(8) . . . yes
K2 O17 C48 111.5(3) . . . yes
K2 O17 C31 112.0(2) . . . yes
O11 C17 C18 107.7(3) . . . yes
C31 O17 C48 113.6(4) . . . yes
K2 O17A C13A 107.6(9) . . . yes
K2 O17A C31A 117.4(12) . . . yes
C13A O17A C31A 111.3(16) . . . yes
O12 C18 C17 108.1(3) . . . yes
C32 O18 C37 111.9(4) . . . yes
K2 O18 C32 116.9(3) . . . yes
K2 O18 C37 118.5(3) . . . yes
C14A O18A C16A 112.4(12) . . . yes
K2 O18A C16A 116.4(8) . . . yes
K2 O18A C14A 118.4(10) . . . yes
O12 C19 C20 107.4(3) . . . yes
C40 O19 C42 110.8(4) . . . yes
K2 O19 C40 113.0(3) . . . yes
K2 O19 C42 112.4(4) . . . yes
K2 O19A C17A 115.2(12) . . . yes
C17A O19A C19A 113.6(15) . . . yes
K2 O19A C19A 108.4(9) . . . yes
O13 C20 C19 108.3(3) . . . yes
K2 O20 C43 117.0(2) . . . yes
K2 O20 C45 117.4(3) . . . yes
C43 O20 C45 110.9(4) . . . yes
K2 O20A C20A 117.1(12) . . . yes
K2 O20A C22A 118.5(10) . . . yes
C20A O20A C22A 111.8(14) . . . yes
O13 C21 C22 108.0(3) . . . yes
O14 C22 C21 109.1(2) . . . yes
O14 C23 C24 109.3(3) . . . yes
O9 C24 C23 109.3(3) . . . yes
C14 C13 H13C 110.00 . . . no
O9 C13 H13C 110.00 . . . no
O9 C13 H13D 110.00 . . . no
H13C C13 H13D 108.00 . . . no
C14 C13 H13D 110.00 . . . no
C13 C14 H14D 110.00 . . . no
C13 C14 H14C 110.00 . . . no
O10 C14 H14C 110.00 . . . no
H14C C14 H14D 108.00 . . . no
O10 C14 H14D 110.00 . . . no
O10 C15 H15A 110.00 . . . no
O10 C15 H15B 110.00 . . . no
H15A C15 H15B 108.00 . . . no
C16 C15 H15A 110.00 . . . no
C16 C15 H15B 110.00 . . . no
O11 C16 H16B 110.00 . . . no
O11 C16 H16C 110.00 . . . no
C15 C16 H16B 110.00 . . . no
C15 C16 H16C 110.00 . . . no
H16B C16 H16C 108.00 . . . no
C18 C17 H17D 110.00 . . . no
O11 C17 H17C 110.00 . . . no
O11 C17 H17D 110.00 . . . no
H17C C17 H17D 108.00 . . . no
C18 C17 H17C 110.00 . . . no
O12 C18 H18A 110.00 . . . no
O12 C18 H18B 110.00 . . . no
H18A C18 H18B 108.00 . . . no
C17 C18 H18A 110.00 . . . no
C17 C18 H18B 110.00 . . . no
O12 C19 H19C 110.00 . . . no
C20 C19 H19D 110.00 . . . no
O12 C19 H19D 110.00 . . . no
C20 C19 H19C 110.00 . . . no
H19C C19 H19D 108.00 . . . no
H20C C20 H20D 108.00 . . . no
C19 C20 H20D 110.00 . . . no
O13 C20 H20C 110.00 . . . no
O13 C20 H20D 110.00 . . . no
C19 C20 H20C 110.00 . . . no
C22 C21 H21B 110.00 . . . no
H21A C21 H21B 108.00 . . . no
C22 C21 H21A 110.00 . . . no
O13 C21 H21B 110.00 . . . no
O13 C21 H21A 110.00 . . . no
O14 C22 H22D 110.00 . . . no
C21 C22 H22C 110.00 . . . no
O14 C22 H22C 110.00 . . . no
H22C C22 H22D 108.00 . . . no
C21 C22 H22D 110.00 . . . no
O14 C23 H23C 110.00 . . . no
O14 C23 H23B 110.00 . . . no
C24 C23 H23C 110.00 . . . no
H23B C23 H23C 108.00 . . . no
C24 C23 H23B 110.00 . . . no
C23 C24 H24B 110.00 . . . no
H24A C24 H24B 108.00 . . . no
O9 C24 H24A 110.00 . . . no
O9 C24 H24B 110.00 . . . no
C23 C24 H24A 110.00 . . . no
O17A C13A C14A 106.8(14) . . . yes
O18A C14A C13A 108.6(13) . . . yes
O18A C16A C17A 110.2(15) . . . yes
O19A C17A C16A 113(2) . . . yes
O19A C19A C20A 109.8(15) . . . yes
O20A C20A C19A 107.5(17) . . . yes
O20A C22A C23A 110.1(15) . . . yes
O15A C23A C22A 108.8(15) . . . yes
F27 C25 F29 107.1(2) . . . yes
F27 C25 C28 111.5(2) . . . yes
F27 C25 F28 106.4(2) . . . yes
F28 C25 C28 112.0(2) . . . yes
F29 C25 C28 111.6(2) . . . yes
F28 C25 F29 108.1(2) . . . yes
O15A C25A C26A 107.8(16) . . . yes
O16 C26 C39 109.0(6) . . . yes
O16A C26A C25A 110(3) . . . yes
F31 C27 F50 106.3(3) . . . yes
F31 C27 C36 111.5(3) . . . yes
F49 C27 C36 112.1(3) . . . yes
F50 C27 C36 111.7(2) . . . yes
F49 C27 F50 107.5(3) . . . yes
F31 C27 F49 107.4(2) . . . yes
C25 C28 C30 116.6(2) . . . no
C25 C28 C35 107.3(2) . . . no
C30 C28 C35 113.2(2) . . . no
O6 C28 C30 105.9(2) . . . yes
O6 C28 C35 105.4(2) . . . yes
O6 C28 C25 107.8(2) . . . yes
O16 C29 C31 108.3(7) . . . yes
O16A C29A C31A 106.6(15) . . . yes
O5 C30 C28 106.3(2) . . . yes
O5 C30 C34 106.1(2) . . . yes
C28 C30 C33 115.7(2) . . . no
C28 C30 C34 112.8(2) . . . no
C33 C30 C34 107.9(2) . . . no
O5 C30 C33 107.4(2) . . . yes
O17 C31 C29 107.9(5) . . . yes
O17A C31A C29A 108.3(19) . . . yes
O18 C32 C40 108.6(5) . . . yes
F40 C33 C30 112.2(2) . . . yes
F35 C33 C30 112.2(3) . . . yes
F33 C33 F35 106.5(2) . . . yes
F33 C33 F40 106.3(3) . . . yes
F33 C33 C30 111.1(3) . . . yes
F35 C33 F40 108.4(3) . . . yes
F44 C34 C30 111.1(2) . . . yes
F45 C34 F46 106.6(2) . . . yes
F44 C34 F46 105.9(3) . . . yes
F44 C34 F45 108.2(3) . . . yes
F45 C34 C30 113.5(3) . . . yes
F46 C34 C30 111.2(3) . . . yes
F41 C35 C28 111.2(3) . . . yes
F26 C35 C28 110.6(2) . . . yes
F41 C35 F43 108.1(2) . . . yes
F26 C35 F41 106.1(2) . . . yes
F26 C35 F43 107.6(3) . . . yes
F43 C35 C28 112.9(2) . . . yes
C38 C36 C47 116.0(2) . . . no
O7 C36 C38 105.8(2) . . . yes
C27 C36 C47 106.9(2) . . . no
O7 C36 C27 107.1(2) . . . yes
O7 C36 C47 107.6(2) . . . yes
C27 C36 C38 113.0(2) . . . no
O18 C37 C48 107.9(4) . . . yes
C36 C38 C41 112.2(2) . . . no
C36 C38 C44 117.6(2) . . . no
C41 C38 C44 107.7(2) . . . no
O8 C38 C44 106.8(2) . . . yes
O8 C38 C36 106.23(19) . . . yes
O8 C38 C41 105.5(2) . . . yes
O15 C39 C26 108.7(7) . . . yes
O19 C40 C32 108.8(5) . . . yes
F32 C41 C38 113.6(2) . . . yes
F30 C41 F32 106.6(3) . . . yes
F30 C41 F36 106.2(2) . . . yes
F36 C41 C38 110.6(3) . . . yes
F32 C41 F36 107.6(2) . . . yes
F30 C41 C38 111.9(2) . . . yes
O19 C42 C43 109.8(6) . . . yes
O20 C43 C42 109.1(4) . . . yes
F37 C44 C38 111.0(2) . . . yes
F38 C44 C38 111.6(2) . . . yes
F34 C44 C38 112.4(3) . . . yes
F34 C44 F37 106.4(3) . . . yes
F34 C44 F38 107.6(3) . . . yes
F37 C44 F38 107.5(3) . . . yes
O20 C45 C46 109.9(5) . . . yes
O15 C46 C45 109.6(5) . . . yes
F48 C47 C36 110.8(3) . . . yes
F39 C47 F48 107.1(2) . . . yes
F47 C47 C36 112.3(2) . . . yes
F39 C47 F47 107.7(3) . . . yes
F39 C47 C36 112.2(3) . . . yes
F47 C47 F48 106.5(2) . . . yes
O17 C48 C37 107.7(4) . . . yes
H13A C13A H13B 109.00 . . . no
O17A C13A H13A 110.00 . . . no
O17A C13A H13B 110.00 . . . no
C14A C13A H13A 110.00 . . . no
C14A C13A H13B 110.00 . . . no
C13A C14A H14B 110.00 . . . no
H14A C14A H14B 108.00 . . . no
C13A C14A H14A 110.00 . . . no
O18A C14A H14B 110.00 . . . no
O18A C14A H14A 110.00 . . . no
O18A C16A H16A 125.00 . . . no
C17A C16A H16A 125.00 . . . no
H17A C17A H17B 108.00 . . . no
O19A C17A H17A 109.00 . . . no
O19A C17A H17B 109.00 . . . no
C16A C17A H17A 109.00 . . . no
C16A C17A H17B 109.00 . . . no
O19A C19A H19B 110.00 . . . no
C20A C19A H19A 110.00 . . . no
O19A C19A H19A 110.00 . . . no
H19A C19A H19B 108.00 . . . no
C20A C19A H19B 110.00 . . . no
C19A C20A H20A 110.00 . . . no
O20A C20A H20B 110.00 . . . no
O20A C20A H20A 110.00 . . . no
C19A C20A H20B 110.00 . . . no
H20A C20A H20B 108.00 . . . no
H22A C22A H22B 108.00 . . . no
O20A C22A H22A 110.00 . . . no
O20A C22A H22B 110.00 . . . no
C23A C22A H22A 110.00 . . . no
C23A C22A H22B 110.00 . . . no
O15A C23A H23A 126.00 . . . no
C22A C23A H23A 126.00 . . . no
O15A C25A H25A 110.00 . . . no
H25A C25A H25B 108.00 . . . no
C26A C25A H25B 110.00 . . . no
O15A C25A H25B 110.00 . . . no
C26A C25A H25A 110.00 . . . no
C39 C26 H26A 110.00 . . . no
O16 C26 H26B 110.00 . . . no
O16 C26 H26A 110.00 . . . no
C39 C26 H26B 110.00 . . . no
H26A C26 H26B 108.00 . . . no
H26C C26A H26D 108.00 . . . no
C25A C26A H26D 110.00 . . . no
O16A C26A H26C 110.00 . . . no
O16A C26A H26D 109.00 . . . no
C25A C26A H26C 110.00 . . . no
C31 C29 H29A 110.00 . . . no
C31 C29 H29B 110.00 . . . no
H29A C29 H29B 108.00 . . . no
O16 C29 H29B 110.00 . . . no
O16 C29 H29A 110.00 . . . no
O16A C29A H29C 110.00 . . . no
O16A C29A H29D 110.00 . . . no
C31A C29A H29C 110.00 . . . no
H29C C29A H29D 109.00 . . . no
C31A C29A H29D 110.00 . . . no
C29 C31 H31A 110.00 . . . no
C29 C31 H31B 110.00 . . . no
H31A C31 H31B 108.00 . . . no
O17 C31 H31B 110.00 . . . no
O17 C31 H31A 110.00 . . . no
O17A C31A H31C 110.00 . . . no
H31C C31A H31D 108.00 . . . no
C29A C31A H31D 110.00 . . . no
O17A C31A H31D 110.00 . . . no
C29A C31A H31C 110.00 . . . no
O18 C32 H32 126.00 . . . no
C40 C32 H32 126.00 . . . no
O18 C37 H37A 110.00 . . . no
O18 C37 H37B 110.00 . . . no
C48 C37 H37A 110.00 . . . no
C48 C37 H37B 110.00 . . . no
H37A C37 H37B 108.00 . . . no
O15 C39 H39A 110.00 . . . no
O15 C39 H39B 110.00 . . . no
C26 C39 H39A 110.00 . . . no
H39A C39 H39B 108.00 . . . no
C26 C39 H39B 110.00 . . . no
O19 C40 H40A 110.00 . . . no
H40A C40 H40B 108.00 . . . no
C32 C40 H40B 110.00 . . . no
O19 C40 H40B 110.00 . . . no
C32 C40 H40A 110.00 . . . no
O19 C42 H42A 110.00 . . . no
C43 C42 H42B 110.00 . . . no
O19 C42 H42B 110.00 . . . no
C43 C42 H42A 110.00 . . . no
H42A C42 H42B 108.00 . . . no
C42 C43 H43A 110.00 . . . no
O20 C43 H43A 110.00 . . . no
O20 C43 H43B 110.00 . . . no
H43A C43 H43B 108.00 . . . no
C42 C43 H43B 110.00 . . . no
O20 C45 H45A 110.00 . . . no
H45A C45 H45B 108.00 . . . no
C46 C45 H45B 110.00 . . . no
O20 C45 H45B 110.00 . . . no
C46 C45 H45A 110.00 . . . no
C45 C46 H46A 110.00 . . . no
O15 C46 H46B 110.00 . . . no
C45 C46 H46B 110.00 . . . no
H46A C46 H46B 108.00 . . . no
O15 C46 H46A 110.00 . . . no
O17 C48 H48A 110.00 . . . no
O17 C48 H48B 110.00 . . . no
C37 C48 H48B 110.00 . . . no
H48A C48 H48B 108.00 . . . no
C37 C48 H48A 110.00 . . . 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
O1 Ge1 F1 K1 -151.42(18) . . . . no
O2 Ge1 F1 K1 119.1(2) . . . . no
O3 Ge1 F1 K1 28.6(2) . . . . no
O4 Ge1 F1 K1 -59.4(2) . . . . no
F1 Ge1 O1 C1 -107.10(18) . . . . no
O2 Ge1 O1 C1 -10.33(18) . . . . no
O3 Ge1 O1 C1 72.9(2) . . . . no
O4 Ge1 O1 C1 159.01(18) . . . . no
F1 Ge1 O2 C2 98.9(2) . . . . no
O1 Ge1 O2 C2 -13.1(2) . . . . no
O3 Ge1 O2 C2 -148.9(2) . . . . no
F1 Ge1 O3 C3 -80.00(19) . . . . no
O1 Ge1 O3 C3 100.1(2) . . . . no
O2 Ge1 O3 C3 -177.12(18) . . . . no
O4 Ge1 O3 C3 12.38(17) . . . . no
F1 Ge1 O4 C4 123.4(2) . . . . no
O1 Ge1 O4 C4 -124.3(2) . . . . no
O3 Ge1 O4 C4 11.2(2) . . . . no
F42 Ge2 O7 C36 -99.20(17) . . . . no
O6 Ge2 O7 C36 145.97(17) . . . . no
O8 Ge2 O7 C36 14.48(17) . . . . no
F42 Ge2 O8 C38 104.49(18) . . . . no
O5 Ge2 O8 C38 -162.78(18) . . . . no
O6 Ge2 O8 C38 -76.6(2) . . . . no
O7 Ge2 O8 C38 9.71(18) . . . . no
O8 Ge2 O5 C30 120.54(17) . . . . no
O5 Ge2 F42 K2 69.57(17) . . . . no
O6 Ge2 F42 K2 -18.12(19) . . . . no
O7 Ge2 F42 K2 -109.81(16) . . . . no
O8 Ge2 F42 K2 161.00(15) . . . . no
F42 Ge2 O5 C30 -125.57(17) . . . . no
O6 Ge2 O5 C30 -10.86(17) . . . . no
O7 Ge2 O6 C28 174.51(17) . . . . no
F42 Ge2 O6 C28 78.74(17) . . . . no
O5 Ge2 O6 C28 -12.43(17) . . . . no
O8 Ge2 O6 C28 -100.19(18) . . . . no
F4 K1 F1 Ge1 -165.96(17) 1_655 . . . no
O10 K1 O9 C13 3.66(19) . . . . no
O10 K1 O9 C24 142.9(2) . . . . no
O11 K1 O9 C13 8.2(2) . . . . no
O11 K1 O9 C24 147.42(19) . . . . no
F1 K1 F19 C10 -90.7(3) . . . . no
O9 K1 F19 C10 164.2(3) . . . . no
O10 K1 F19 C10 -146.0(3) . . . . no
O11 K1 F19 C10 -73.0(3) . . . . no
O12 K1 F19 C10 -8.7(4) . . . . no
O13 K1 F19 C10 42.3(3) . . . . no
O14 K1 F19 C10 103.7(3) . . . . no
F1 K1 O9 C13 77.3(2) . . . . no
F1 K1 O9 C24 -143.5(2) . . . . no
F19 K1 O9 C13 134.8(2) . . . . no
F19 K1 O9 C24 -86.0(2) . . . . no
O9 K1 O10 C15 152.4(2) . . . . no
O11 K1 O10 C14 -145.8(2) . . . . no
O11 K1 O10 C15 -23.2(2) . . . . no
O12 K1 O10 C14 -162.35(18) . . . . no
O12 K1 O10 C15 -39.7(2) . . . . no
O14 K1 O10 C14 55.0(2) . . . . no
O14 K1 O10 C15 177.6(2) . . . . no
F4 K1 O10 C14 140.5(2) 1_655 . . . no
F4 K1 O10 C15 -96.9(2) 1_655 . . . no
F1 K1 O11 C16 -102.4(2) . . . . no
F1 K1 O11 C17 118.9(2) . . . . no
F19 K1 O11 C16 -118.9(2) . . . . no
F19 K1 O11 C17 102.4(2) . . . . no
O9 K1 O11 C16 -16.3(2) . . . . no
O9 K1 O11 C17 -155.0(2) . . . . no
O10 K1 O11 C16 -11.62(19) . . . . no
O10 K1 O11 C17 -150.3(2) . . . . no
O12 K1 O11 C16 151.4(2) . . . . no
O12 K1 O11 C17 12.7(2) . . . . no
O13 K1 O11 C16 150.14(19) . . . . no
O13 K1 O9 C13 -158.44(19) . . . . no
O13 K1 O9 C24 -19.3(2) . . . . no
O14 K1 O9 C13 -149.8(2) . . . . no
O14 K1 O9 C24 -10.58(19) . . . . no
F4 K1 O9 C13 -62.3(2) 1_655 . . . no
F4 K1 O9 C24 76.9(2) 1_655 . . . no
F1 K1 O10 C14 -75.57(19) . . . . no
F1 K1 O10 C15 47.1(2) . . . . no
F19 K1 O10 C14 -29.4(2) . . . . no
F19 K1 O10 C15 93.3(2) . . . . no
O9 K1 O10 C14 29.70(18) . . . . no
O13 K1 O12 C18 -158.7(2) . . . . no
O13 K1 O12 C19 -30.17(18) . . . . no
O14 K1 O12 C18 -178.1(2) . . . . no
O14 K1 O12 C19 -49.6(2) . . . . no
F4 K1 O12 C18 98.4(2) 1_655 . . . no
F4 K1 O12 C19 -133.1(2) 1_655 . . . no
F1 K1 O13 C20 -81.5(2) . . . . no
F1 K1 O13 C21 142.08(19) . . . . no
F19 K1 O13 C20 -125.9(2) . . . . no
F19 K1 O13 C21 97.7(2) . . . . no
O9 K1 O13 C20 163.35(19) . . . . no
O9 K1 O13 C21 27.0(2) . . . . no
O11 K1 O13 C20 -3.6(2) . . . . no
O11 K1 O13 C21 -140.02(19) . . . . no
O12 K1 O13 C20 -4.88(19) . . . . no
O12 K1 O13 C21 -141.3(2) . . . . no
O14 K1 O13 C20 154.6(2) . . . . no
O14 K1 O13 C21 18.21(19) . . . . no
F4 K1 O13 C20 61.8(2) 1_655 . . . no
F4 K1 O13 C21 -74.6(2) 1_655 . . . no
F1 K1 O14 C22 -81.8(2) . . . . no
F1 K1 O14 C23 51.2(2) . . . . no
F19 K1 O14 C22 -65.30(19) . . . . no
F19 K1 O14 C23 67.61(19) . . . . no
O9 K1 O14 C22 -154.9(2) . . . . no
O9 K1 O14 C23 -21.98(18) . . . . no
O10 K1 O14 C22 179.23(19) . . . . no
O10 K1 O14 C23 -47.9(2) . . . . no
O12 K1 O14 C22 35.8(2) . . . . no
O12 K1 O14 C23 168.67(18) . . . . no
O13 K1 O14 C22 16.07(19) . . . . no
O13 K1 O14 C23 149.0(2) . . . . no
F4 K1 O14 C22 105.3(2) 1_655 . . . no
F4 K1 O14 C23 -121.77(19) 1_655 . . . no
F1 K1 F4 C5 -155.96(18) . . 1_655 1_655 no
O9 K1 F4 C5 -43.0(2) . . 1_655 1_655 no
O10 K1 F4 C5 -99.6(2) . . 1_655 1_655 no
O11 K1 F4 C5 -163.4(2) . . 1_655 1_655 no
O12 K1 F4 C5 132.6(2) . . 1_655 1_655 no
O13 K1 F4 C5 74.94(19) . . 1_655 1_655 no
O14 K1 F4 C5 16.34(19) . . 1_655 1_655 no
F1 K1 O12 C19 88.22(19) . . . . no
F19 K1 O12 C18 -99.2(2) . . . . no
F19 K1 O12 C19 29.3(2) . . . . no
O10 K1 O12 C18 39.2(2) . . . . no
O10 K1 O12 C19 167.76(18) . . . . no
O11 K1 O12 C18 22.6(2) . . . . no
O11 K1 O12 C19 151.1(2) . . . . no
F19 K1 F1 Ge1 5.96(18) . . . . no
O9 K1 F1 Ge1 80.5(2) . . . . no
O10 K1 F1 Ge1 139.5(2) . . . . no
O11 K1 F1 Ge1 -158.5(2) . . . . no
O13 K1 O11 C17 11.4(2) . . . . no
F4 K1 O11 C16 72.1(2) 1_655 . . . no
F4 K1 O11 C17 -66.6(2) 1_655 . . . no
F1 K1 O12 C18 -40.3(2) . . . . no
O14 K1 F1 Ge1 24.2(2) . . . . no
O12 K1 F1 Ge1 -102.7(2) . . . . no
O13 K1 F1 Ge1 -45.1(2) . . . . no
O18 K2 O16 C26 140.9(3) . . . . no
O18 K2 O16 C29 6.3(6) . . . . no
O19 K2 O16 C26 59.8(5) . . . . no
O19 K2 O16 C29 -74.8(6) . . . . no
F41 K2 O17 C48 96.2(3) . . . . no
F42 K2 O17 C31 -90.1(3) . . . . no
F42 K2 O17 C48 38.4(3) . . . . no
O15 K2 O17 C31 44.2(3) . . . . no
O20 K2 O16 C26 -23.6(3) . . . . no
O20 K2 O16 C29 -158.1(5) . . . . no
F41 K2 O17 C31 -32.3(3) . . . . no
F42 K2 F41 C35 101.4(4) . . . . no
O15 K2 F41 C35 -101.6(4) . . . . no
O16 K2 F41 C35 -39.2(4) . . . . no
O17 K2 F41 C35 13.9(4) . . . . no
O18 K2 F41 C35 71.7(4) . . . . no
O19 K2 F41 C35 148.6(4) . . . . no
O20 K2 F41 C35 -159.8(4) . . . . no
F41 K2 F42 Ge2 -13.36(15) . . . . no
O15 K2 F42 Ge2 -41.9(2) . . . . no
O16 K2 F42 Ge2 26.45(19) . . . . no
O17 K2 F42 Ge2 83.72(18) . . . . no
O18 K2 F42 Ge2 140.21(18) . . . . no
O19 K2 F42 Ge2 -160.24(18) . . . . no
O20 K2 F42 Ge2 -100.99(17) . . . . no
F41 K2 O15 C39 56.6(6) . . . . no
F41 K2 O15 C46 -76.0(3) . . . . no
F42 K2 O15 C39 81.4(6) . . . . no
F42 K2 O15 C46 -51.3(4) . . . . no
O16 K2 O15 C39 -15.8(6) . . . . no
O16 K2 O15 C46 -148.4(4) . . . . no
O17 K2 O15 C39 -33.6(7) . . . . no
O17 K2 O15 C46 -166.2(3) . . . . no
O19 K2 O15 C39 -173.6(6) . . . . no
O19 K2 O15 C46 53.8(3) . . . . no
O20 K2 O15 C39 158.8(7) . . . . no
O20 K2 O15 C46 26.2(3) . . . . no
F41 K2 O16 C26 -103.6(3) . . . . no
F41 K2 O16 C29 121.9(5) . . . . no
F42 K2 O16 C26 -139.5(3) . . . . no
F42 K2 O16 C29 86.0(5) . . . . no
O15 K2 O16 C26 -18.2(3) . . . . no
O15 K2 O16 C29 -152.7(6) . . . . no
O17 K2 O16 C26 143.3(3) . . . . no
O17 K2 O16 C29 8.8(5) . . . . no
F41 K2 O19 C42 40.0(4) . . . . no
F42 K2 O19 C40 -47.6(3) . . . . no
F42 K2 O19 C42 78.6(4) . . . . no
O15 K2 O19 C40 -177.8(3) . . . . no
O15 K2 O19 C42 -51.6(4) . . . . no
O16 K2 O19 C40 114.7(4) . . . . no
O16 K2 O19 C42 -119.1(5) . . . . no
O17 K2 O19 C40 42.1(3) . . . . no
O17 K2 O19 C42 168.4(4) . . . . no
O18 K2 O19 C40 21.9(3) . . . . no
O18 K2 O19 C42 148.1(4) . . . . no
O15 K2 O17 C48 172.7(3) . . . . no
O16 K2 O17 C31 26.5(3) . . . . no
O16 K2 O17 C48 155.0(4) . . . . no
O18 K2 O17 C31 -155.9(3) . . . . no
O18 K2 O17 C48 -27.5(3) . . . . no
O19 K2 O17 C31 -176.3(3) . . . . no
O19 K2 O17 C48 -47.9(3) . . . . no
F41 K2 O18 C32 136.0(4) . . . . no
F41 K2 O18 C37 -85.2(3) . . . . no
F42 K2 O18 C32 109.6(4) . . . . no
F42 K2 O18 C37 -111.6(3) . . . . no
O16 K2 O18 C32 -143.8(4) . . . . no
O16 K2 O18 C37 -5.0(3) . . . . no
O17 K2 O18 C32 -146.2(5) . . . . no
O17 K2 O18 C37 -7.4(3) . . . . no
O19 K2 O18 C32 12.6(4) . . . . no
O19 K2 O18 C37 151.4(3) . . . . no
O20 K2 O18 C32 20.5(5) . . . . no
O20 K2 O18 C37 159.3(3) . . . . no
F41 K2 O19 C40 -86.2(3) . . . . no
F42 K2 O20 C43 -89.5(3) . . . . no
F42 K2 O20 C45 134.9(3) . . . . no
O15 K2 O20 C43 141.8(3) . . . . no
O15 K2 O20 C45 6.2(3) . . . . no
O16 K2 O20 C43 147.1(3) . . . . no
O16 K2 O20 C45 11.5(4) . . . . no
O18 K2 O20 C43 -17.1(3) . . . . no
O18 K2 O20 C45 -152.8(3) . . . . no
O19 K2 O20 C43 -9.2(3) . . . . no
O19 K2 O20 C45 -144.9(4) . . . . no
F41 K2 O20 C43 -147.3(3) . . . . no
O20 K2 O19 C40 -150.2(3) . . . . no
O20 K2 O19 C42 -24.0(4) . . . . no
F41 K2 O20 C45 77.0(3) . . . . no
K1 F4 C5 C1 167.39(19) 1_455 . . . no
K1 F4 C5 F2 -70.3(3) 1_455 . . . no
K1 F4 C5 F3 43.8(3) 1_455 . . . no
K1 F19 C10 C3 119.2(3) . . . . no
K1 F19 C10 F17 -117.2(3) . . . . no
K1 F19 C10 F18 -2.3(5) . . . . no
Ge1 O1 C1 C6 152.66(18) . . . . no
Ge1 O1 C1 C2 26.6(2) . . . . no
Ge1 O1 C1 C5 -92.6(2) . . . . no
Ge1 O2 C2 C7 153.20(19) . . . . no
Ge1 O2 C2 C1 28.8(3) . . . . no
Ge1 O2 C2 C8 -91.9(2) . . . . no
Ge1 O3 C3 C10 92.4(2) . . . . no
Ge1 O3 C3 C4 -28.3(2) . . . . no
Ge1 O3 C3 C9 -153.20(18) . . . . no
Ge1 O4 C4 C3 -27.3(3) . . . . no
Ge1 O4 C4 C11 92.3(2) . . . . no
Ge1 O4 C4 C12 -152.3(2) . . . . no
C13 O9 C24 C23 -178.8(3) . . . . no
K1 O9 C13 C14 -35.2(3) . . . . no
C24 O9 C13 C14 -177.5(3) . . . . no
K1 O9 C24 C23 40.2(3) . . . . no
K1 O10 C15 C16 55.6(3) . . . . no
C14 O10 C15 C16 175.8(3) . . . . no
C15 O10 C14 C13 174.9(3) . . . . no
K1 O10 C14 C13 -62.2(3) . . . . no
K1 O11 C16 C15 43.3(3) . . . . no
C17 O11 C16 C15 -175.9(3) . . . . no
K1 O11 C17 C18 -44.1(3) . . . . no
C16 O11 C17 C18 175.5(3) . . . . no
C19 O12 C18 C17 179.4(3) . . . . no
K1 O12 C19 C20 63.5(3) . . . . no
C18 O12 C19 C20 -168.2(3) . . . . no
K1 O12 C18 C17 -54.3(3) . . . . no
K1 O13 C20 C19 37.6(3) . . . . no
C21 O13 C20 C19 176.1(2) . . . . no
K1 O13 C21 C22 -48.5(3) . . . . no
C20 O13 C21 C22 173.6(2) . . . . no
K1 O14 C23 C24 51.3(3) . . . . no
C22 O14 C23 C24 -173.5(3) . . . . no
C23 O14 C22 C21 179.3(3) . . . . no
K1 O14 C22 C21 -46.8(3) . . . . no
K2 F41 C35 F26 -2.7(5) . . . . no
K2 F41 C35 F43 112.4(3) . . . . no
K2 F41 C35 C28 -123.1(3) . . . . no
C6 C1 C5 F3 64.7(3) . . . . no
C6 C1 C5 F4 -56.4(3) . . . . no
O1 C1 C6 F5 66.9(3) . . . . no
O1 C1 C6 F6 -51.9(3) . . . . no
O1 C1 C6 F7 -174.0(2) . . . . no
C2 C1 C6 F5 -174.1(2) . . . . no
C2 C1 C6 F6 67.1(3) . . . . no
C2 C1 C6 F7 -55.1(3) . . . . no
C5 C1 C6 F5 -46.4(3) . . . . no
C5 C1 C6 F6 -165.3(3) . . . . no
C5 C1 C6 F7 72.6(3) . . . . no
O1 C1 C5 F3 -50.1(3) . . . . no
O1 C1 C5 F4 -171.2(2) . . . . no
C2 C1 C5 F2 -46.5(3) . . . . no
C2 C1 C5 F3 -164.8(2) . . . . no
C2 C1 C5 F4 74.1(3) . . . . no
O1 C1 C2 O2 -34.3(3) . . . . no
O1 C1 C2 C7 -153.3(2) . . . . no
O1 C1 C2 C8 82.7(3) . . . . no
C5 C1 C2 O2 80.3(3) . . . . no
C5 C1 C2 C7 -38.8(3) . . . . no
C5 C1 C2 C8 -162.7(3) . . . . no
C6 C1 C2 O2 -154.4(2) . . . . no
C6 C1 C2 C7 86.6(3) . . . . no
C6 C1 C2 C8 -37.3(4) . . . . no
O1 C1 C5 F2 68.2(3) . . . . no
C6 C1 C5 F2 -177.0(3) . . . . no
O2 C2 C7 F8 -48.5(3) . . . . no
O2 C2 C7 F9 -170.4(2) . . . . no
C1 C2 C7 F8 69.8(3) . . . . no
C1 C2 C7 F9 -52.0(3) . . . . no
O2 C2 C7 F10 69.9(3) . . . . no
O2 C2 C8 F13 68.9(3) . . . . no
C1 C2 C7 F10 -171.8(2) . . . . no
C8 C2 C7 F8 -163.5(3) . . . . no
C8 C2 C7 F9 74.7(3) . . . . no
C8 C2 C7 F10 -45.1(3) . . . . no
O2 C2 C8 F11 -168.9(3) . . . . no
O2 C2 C8 F12 -48.7(3) . . . . no
C1 C2 C8 F13 -47.5(3) . . . . no
C1 C2 C8 F11 74.7(3) . . . . no
C1 C2 C8 F12 -165.1(2) . . . . no
C7 C2 C8 F13 -176.1(2) . . . . no
C7 C2 C8 F11 -53.9(3) . . . . no
C7 C2 C8 F12 66.4(3) . . . . no
O3 C3 C4 C12 155.0(2) . . . . no
C10 C3 C9 F15 43.3(3) . . . . no
C10 C3 C9 F16 162.0(3) . . . . no
C9 C3 C4 O4 153.5(2) . . . . no
C9 C3 C4 C11 38.5(3) . . . . no
C9 C3 C4 C12 -86.2(3) . . . . no
C10 C3 C4 O4 -81.1(3) . . . . no
C10 C3 C4 C11 163.9(2) . . . . no
C10 C3 C4 C12 39.3(3) . . . . no
O3 C3 C9 F14 170.6(2) . . . . no
O3 C3 C9 F15 -70.1(3) . . . . no
O3 C3 C9 F16 48.6(3) . . . . no
C4 C3 C9 F14 52.4(3) . . . . no
C4 C3 C9 F15 171.7(2) . . . . no
C4 C3 C9 F16 -69.6(3) . . . . no
C10 C3 C9 F14 -76.0(3) . . . . no
O3 C3 C4 O4 34.6(3) . . . . no
O3 C3 C4 C11 -80.4(3) . . . . no
C9 C3 C10 F17 51.3(3) . . . . no
O3 C3 C10 F17 165.4(2) . . . . no
O3 C3 C10 F18 44.5(3) . . . . no
O3 C3 C10 F19 -74.3(3) . . . . no
C4 C3 C10 F17 -78.9(3) . . . . no
C4 C3 C10 F18 160.2(2) . . . . no
C4 C3 C10 F19 41.4(3) . . . . no
C9 C3 C10 F18 -69.6(3) . . . . no
C9 C3 C10 F19 171.5(3) . . . . no
C12 C4 C11 F22 177.7(2) . . . . no
O4 C4 C11 F20 172.3(3) . . . . no
O4 C4 C11 F21 51.4(3) . . . . no
O4 C4 C11 F22 -66.4(3) . . . . no
C3 C4 C11 F20 -72.5(3) . . . . no
C3 C4 C11 F21 166.7(2) . . . . no
C3 C4 C11 F22 48.8(3) . . . . no
O4 C4 C12 F23 -75.2(3) . . . . no
O4 C4 C12 F24 51.6(9) . . . . no
O4 C4 C12 F25 172.0(4) . . . . no
C3 C4 C12 F23 165.7(2) . . . . no
C3 C4 C12 F24 -67.5(9) . . . . no
C3 C4 C12 F25 52.9(5) . . . . no
C11 C4 C12 F23 38.8(3) . . . . no
C11 C4 C12 F24 165.6(9) . . . . no
C11 C4 C12 F25 -74.0(4) . . . . no
C12 C4 C11 F21 -64.5(3) . . . . no
C12 C4 C11 F20 56.3(3) . . . . no
Ge2 O5 C30 C28 26.9(2) . . . . no
Ge2 O5 C30 C33 151.35(18) . . . . no
Ge2 O5 C30 C34 -93.4(2) . . . . no
Ge2 O6 C28 C25 153.64(18) . . . . no
Ge2 O6 C28 C30 28.1(2) . . . . no
Ge2 O6 C28 C35 -92.1(2) . . . . no
Ge2 O7 C36 C38 -30.5(2) . . . . no
Ge2 O7 C36 C47 -155.09(18) . . . . no
Ge2 O7 C36 C27 90.3(2) . . . . no
Ge2 O8 C38 C36 -27.1(3) . . . . no
Ge2 O8 C38 C44 -153.36(18) . . . . no
Ge2 O8 C38 C41 92.3(2) . . . . no
O9 C13 C14 O10 67.2(3) . . . . no
K2 O15 C46 C45 -56.1(4) . . . . no
C39 O15 C46 C45 169.0(7) . . . . no
C46 O15 C39 C26 179.1(6) . . . . no
K2 O15 C39 C26 46.6(11) . . . . no
O10 C15 C16 O11 -66.1(4) . . . . no
C26 O16 C29 C31 -177.0(5) . . . . no
K2 O16 C26 C39 49.0(6) . . . . no
C29 O16 C26 C39 -175.0(7) . . . . no
K2 O16 C29 C31 -41.1(7) . . . . no
K2 O17 C31 C29 -59.6(5) . . . . no
C48 O17 C31 C29 173.1(5) . . . . no
K2 O17 C48 C37 59.3(4) . . . . no
O11 C17 C18 O12 64.7(4) . . . . no
C31 O17 C48 C37 -173.1(4) . . . . no
K2 O18 C32 C40 -43.9(7) . . . . no
C37 O18 C32 C40 174.7(5) . . . . no
C32 O18 C37 C48 179.8(5) . . . . no
K2 O18 C37 C48 39.1(5) . . . . no
C42 O19 C40 C32 179.5(6) . . . . no
K2 O19 C42 C43 55.0(6) . . . . no
O12 C19 C20 O13 -68.2(3) . . . . no
K2 O19 C40 C32 -53.4(5) . . . . no
C40 O19 C42 C43 -177.6(5) . . . . no
K2 O20 C43 C42 39.5(5) . . . . no
C45 O20 C43 C42 177.9(5) . . . . no
C43 O20 C45 C46 -174.0(4) . . . . no
K2 O20 C45 C46 -35.8(5) . . . . no
O13 C21 C22 O14 61.9(3) . . . . no
O14 C23 C24 O9 -59.9(3) . . . . no
F27 C25 C28 O6 67.4(3) . . . . no
F27 C25 C28 C30 -173.7(2) . . . . no
F27 C25 C28 C35 -45.7(3) . . . . no
F28 C25 C28 O6 -51.6(3) . . . . no
F28 C25 C28 C30 67.3(3) . . . . no
F28 C25 C28 C35 -164.7(2) . . . . no
F29 C25 C28 O6 -172.9(2) . . . . no
F29 C25 C28 C30 -54.0(3) . . . . no
F29 C25 C28 C35 74.0(3) . . . . no
O16 C26 C39 O15 -62.6(10) . . . . no
F31 C27 C36 O7 48.7(3) . . . . no
F31 C27 C36 C38 164.8(2) . . . . no
F31 C27 C36 C47 -66.4(3) . . . . no
F49 C27 C36 O7 169.1(2) . . . . no
F49 C27 C36 C38 -74.8(3) . . . . no
F49 C27 C36 C47 54.0(3) . . . . no
F50 C27 C36 O7 -70.2(3) . . . . no
F50 C27 C36 C38 45.9(3) . . . . no
F50 C27 C36 C47 174.8(2) . . . . no
O6 C28 C30 O5 -34.3(2) . . . . no
O6 C28 C30 C33 -153.4(2) . . . . no
O6 C28 C30 C34 81.7(3) . . . . no
C25 C28 C30 O5 -154.2(2) . . . . no
C25 C28 C30 C33 86.7(3) . . . . no
C25 C28 C30 C34 -38.2(3) . . . . no
C35 C28 C30 O5 80.7(3) . . . . no
C35 C28 C30 C33 -38.4(3) . . . . no
C35 C28 C30 C34 -163.4(2) . . . . no
O6 C28 C35 F26 -49.4(3) . . . . no
O6 C28 C35 F41 68.3(3) . . . . no
O6 C28 C35 F43 -170.0(2) . . . . no
C25 C28 C35 F26 65.3(3) . . . . no
C25 C28 C35 F41 -177.0(2) . . . . no
C25 C28 C35 F43 -55.3(3) . . . . no
C30 C28 C35 F26 -164.7(2) . . . . no
C30 C28 C35 F41 -47.0(3) . . . . no
C30 C28 C35 F43 74.8(3) . . . . no
O16 C29 C31 O17 67.4(7) . . . . no
O5 C30 C33 F33 68.6(3) . . . . no
O5 C30 C33 F35 -172.4(2) . . . . no
O5 C30 C33 F40 -50.1(3) . . . . no
C28 C30 C33 F33 -172.9(2) . . . . no
C28 C30 C33 F35 -53.8(3) . . . . no
C28 C30 C33 F40 68.4(3) . . . . no
C34 C30 C33 F33 -45.4(3) . . . . no
C34 C30 C33 F35 73.6(3) . . . . no
C34 C30 C33 F40 -164.2(3) . . . . no
O5 C30 C34 F44 67.2(3) . . . . no
O5 C30 C34 F45 -170.7(2) . . . . no
O5 C30 C34 F46 -50.5(3) . . . . no
C28 C30 C34 F44 -48.9(3) . . . . no
C28 C30 C34 F45 73.3(3) . . . . no
C28 C30 C34 F46 -166.5(2) . . . . no
C33 C30 C34 F44 -178.0(2) . . . . no
C33 C30 C34 F45 -55.8(3) . . . . no
C33 C30 C34 F46 64.4(3) . . . . no
O18 C32 C40 O19 64.8(7) . . . . no
O7 C36 C38 O8 36.0(3) . . . . no
O7 C36 C38 C41 -78.8(3) . . . . no
O7 C36 C38 C44 155.5(2) . . . . no
C27 C36 C38 O8 -80.8(3) . . . . no
C27 C36 C38 C41 164.4(2) . . . . no
C27 C36 C38 C44 38.6(3) . . . . no
C47 C36 C38 O8 155.2(2) . . . . no
C47 C36 C38 C41 40.4(3) . . . . no
C47 C36 C38 C44 -85.4(3) . . . . no
O7 C36 C47 F39 171.1(2) . . . . no
O7 C36 C47 F47 49.6(3) . . . . no
O7 C36 C47 F48 -69.3(3) . . . . no
C27 C36 C47 F39 -74.2(3) . . . . no
C27 C36 C47 F47 164.3(3) . . . . no
C27 C36 C47 F48 45.4(3) . . . . no
C38 C36 C47 F39 52.9(3) . . . . no
C38 C36 C47 F47 -68.6(3) . . . . no
C38 C36 C47 F48 172.5(2) . . . . no
O18 C37 C48 O17 -65.2(5) . . . . no
O8 C38 C41 F30 51.5(3) . . . . no
O8 C38 C41 F32 172.2(2) . . . . no
O8 C38 C41 F36 -66.6(3) . . . . no
C36 C38 C41 F30 166.8(2) . . . . no
C36 C38 C41 F32 -72.5(3) . . . . no
C36 C38 C41 F36 48.6(3) . . . . no
C44 C38 C41 F30 -62.2(3) . . . . no
C44 C38 C41 F32 58.5(3) . . . . no
C44 C38 C41 F36 179.6(2) . . . . no
O8 C38 C44 F34 56.2(3) . . . . no
O8 C38 C44 F37 -62.8(3) . . . . no
O8 C38 C44 F38 177.2(2) . . . . no
C36 C38 C44 F34 -63.0(3) . . . . no
C36 C38 C44 F37 178.0(2) . . . . no
C36 C38 C44 F38 58.1(3) . . . . no
C41 C38 C44 F34 169.1(2) . . . . no
C41 C38 C44 F37 50.1(3) . . . . no
C41 C38 C44 F38 -69.9(3) . . . . no
O19 C42 C43 O20 -63.3(6) . . . . no
O20 C45 C46 O15 61.5(5) . . . . 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)
#
C15 H15B F23 0.9900 2.4500 3.409(4) 162.00 2_777 yes
C23 H23B F24 0.9900 2.5000 3.394(11) 150.00 . yes
C31 H31A O2 0.9900 2.4900 3.421(5) 156.00 2_666 yes
C40 H40A F20 0.9900 2.4900 3.226(5) 131.00 2_676 yes
C46 H46B F40 0.9900 2.5100 3.486(5) 167.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

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

data_mo_tscfl26_2_0ma
_database_code_depnum_ccdc_archive 'CCDC 2286830'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;TUM School of Natural Sciences, WACKER Institute of Silicon Chemistry and Catalysis Research Center
Germany
;
_audit_update_record             
;
2023-08-30 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SYMMS02_mo_tscfl26_2_0ma    
;
PROBLEM: All angles should not be 90 for a monoclinic cell
RESPONSE: Further refinement could not be performed due to muliple problems within the crystal structure, highly disordered ligands and bad R-values.  Therefore the bonding situation could not be discussed in detail. For proof of connectivity the crystal structure is included in the manuscript.
;
_vrf_PLAT035_mo_tscfl26_2_0ma    
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !
RESPONSE: Further refinement could not be performed due to muliple problems within the crystal structure, highly disordered ligands and bad R-values.  Therefore the bonding situation could not be discussed in detail. For proof of connectivity the crystal structure is included in the manuscript.
;
_vrf_PLAT090_mo_tscfl26_2_0ma    
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.47 Note
RESPONSE: Further refinement could not be performed due to muliple problems within the crystal structure, highly disordered ligands and bad R-values.  Therefore the bonding situation could not be discussed in detail. For proof of connectivity the crystal structure is included in the manuscript.
;
_vrf_PLAT181_mo_tscfl26_2_0ma    
;
PROBLEM: All Angles Exactly 90 Degrees in Monoclinic Cell     Please Check
RESPONSE: Further refinement could not be performed due to muliple problems within the crystal structure, highly disordered ligands and bad R-values.  Therefore the bonding situation could not be discussed in detail. For proof of connectivity the crystal structure is included in the manuscript.
;
_vrf_PLAT182_mo_tscfl26_2_0ma    
;
PROBLEM: All Angles with zero s.u. in Monoclinic Cell ...     Please Check
RESPONSE: Further refinement could not be performed due to muliple problems within the crystal structure, highly disordered ligands and bad R-values.  Therefore the bonding situation could not be discussed in detail. For proof of connectivity the crystal structure is included in the manuscript.
;
_vrf_PLAT341_mo_tscfl26_2_0ma    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.032 Ang.
RESPONSE: Further refinement could not be performed due to muliple problems within the crystal structure, highly disordered ligands and bad R-values.  Therefore the bonding situation could not be discussed in detail. For proof of connectivity the crystal structure is included in the manuscript.
;
# Added during the CSD deposition process: Wednesday 30 August 2023 12:33 PM
# end Validation Reply Form


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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
1
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '0.143(C12 F24 Ge O4)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C1.71 F3.43 Ge0.14 O0.57'
_chemical_formula_iupac          ?
_chemical_formula_weight         105.24
_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
C C 0.0033 0.0016 ' 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'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,-z

_cell_length_a                   18.7356(9)
_cell_length_b                   18.5219(10)
_cell_length_c                   11.6384(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4038.7(4)
_cell_formula_units_Z            56
_cell_measurement_temperature    100
_cell_measurement_reflns_used    14642
_cell_measurement_theta_min      26.02
_cell_measurement_theta_max      2.06
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.201
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2816
_exptl_absorpt_coefficient_mu    1.760
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   ' multi-scan'
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_T_max  0.745

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device_type  'Bruker Photon CMOS'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            148566
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             15897
# number of observed reflections (> n sig(I))
_reflns_number_gt                14642
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'OLEX2 (Puschmann, 2015), SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011), MERCURY (Wood, 2020)'
_computing_publication_material  'PLATON (Spek, 2011)'
#===============================================================================

# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.1611P)²+20.2823P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.061(4)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         15897
_refine_ls_number_parameters     1838
_refine_ls_number_restraints     4213
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0840
_refine_ls_wR_factor_ref         0.2352
_refine_ls_wR_factor_gt          0.2274
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.684
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.183

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

# 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge4 Ge Uani 0.25001(7) 0.27731(9) 0.82631(11) 1.000 0.0338(4) d . . .
Ge1 Ge Uani 0.55450(7) 0.57850(7) 0.49668(10) 1.000 0.0266(3) d U . .
Ge2 Ge Uani 0.25002(6) 0.77730(8) 0.75477(9) 1.000 0.0268(3) d U . .
Ge3 Ge Uani 0.05448(7) 0.47607(7) 0.50322(10) 1.000 0.0266(4) d U . .
F73 F Uani 0.2151(19) 0.0589(19) 0.834(3) 0.585(8) 0.067(7) d UP A 1
F73D F Uani 0.2518(17) 0.153(2) 0.980(3) 0.415(8) 0.072(8) d UP A 2
F74 F Uani 0.1136(12) 0.0556(10) 0.892(2) 0.585(8) 0.073(6) d UP A 1
F74D F Uani 0.151(3) 0.088(3) 0.998(4) 0.415(8) 0.104(10) d UP A 2
F75 F Uani 0.2000(13) 0.0705(12) 1.0105(19) 0.585(8) 0.066(6) d UP A 1
F75D F Uani 0.154(3) 0.197(3) 1.091(5) 0.415(8) 0.074(10) d UP A 2
F76 F Uani 0.0665(13) 0.1797(17) 1.014(2) 0.585(8) 0.076(7) d UP A 1
F76D F Uani 0.031(3) 0.250(3) 0.813(3) 0.415(8) 0.067(9) d UP A 2
F77 F Uani 0.1286(11) 0.2763(13) 0.9851(17) 0.585(8) 0.068(5) d UP A 1
F77D F Uani 0.0442(19) 0.224(3) 1.013(3) 0.415(8) 0.077(9) d UP A 2
F78 F Uani 0.1719(18) 0.181(2) 1.093(3) 0.585(8) 0.067(8) d UP A 1
F78D F Uani 0.0333(19) 0.136(2) 0.888(4) 0.415(8) 0.091(9) d UP A 2
F79 F Uani 0.1483(19) 0.1944(19) 0.572(3) 0.585(8) 0.074(9) d UP A 1
F79D F Uani 0.198(2) 0.0684(17) 0.646(3) 0.415(8) 0.086(9) d UP A 2
F80 F Uani 0.1314(17) 0.0925(12) 0.659(2) 0.585(8) 0.084(7) d UP A 1
F80D F Uani 0.123(2) 0.0490(19) 0.788(4) 0.415(8) 0.098(9) d UP A 2
F81 F Uani 0.2373(14) 0.1507(11) 0.6700(19) 0.585(8) 0.071(6) d UP A 1
F81D F Uani 0.232(3) 0.057(3) 0.812(5) 0.415(8) 0.079(10) d UP A 2
F82 F Uani 0.0255(13) 0.1480(15) 0.777(3) 0.585(8) 0.099(8) d UP A 1
F82D F Uani 0.174(3) 0.184(3) 0.561(4) 0.415(8) 0.070(10) d UP A 2
F83 F Uani 0.0405(14) 0.2288(16) 0.646(3) 0.585(8) 0.094(8) d UP A 1
F83D F Uani 0.1268(15) 0.2721(18) 0.674(2) 0.415(8) 0.063(7) d UP A 2
F84 F Uani 0.033(2) 0.257(3) 0.852(3) 0.585(8) 0.090(8) d UP A 1
F84D F Uani 0.0639(19) 0.165(2) 0.656(3) 0.415(8) 0.085(9) d UP A 2
F85 F Uani 0.343(2) 0.364(3) 1.089(3) 0.585(8) 0.074(8) d UP A 1
F85D F Uani 0.4536(19) 0.333(3) 1.012(3) 0.415(8) 0.080(9) d UP A 2
F86 F Uani 0.4333(13) 0.3737(17) 1.013(2) 0.585(8) 0.077(7) d UP A 1
F86D F Uani 0.477(2) 0.404(2) 0.871(4) 0.415(8) 0.100(10) d UP A 2
F87 F Uani 0.3723(11) 0.2818(13) 0.9853(17) 0.585(8) 0.066(5) d UP A 1
F87D F Uani 0.468(2) 0.305(3) 0.813(4) 0.415(8) 0.064(8) d UP A 2
F88 F Uani 0.2723(15) 0.4972(15) 0.832(3) 0.585(8) 0.064(7) d UP A 1
F88D F Uani 0.2480(17) 0.4012(19) 0.980(3) 0.415(8) 0.068(8) d UP A 2
F89 F Uani 0.3854(12) 0.4996(10) 0.891(2) 0.585(8) 0.074(7) d UP A 1
F89D F Uani 0.348(3) 0.470(2) 0.999(4) 0.415(8) 0.099(10) d UP A 2
F90 F Uani 0.3003(13) 0.4833(11) 1.0104(19) 0.585(8) 0.066(6) d UP A 1
F90D F Uani 0.324(3) 0.369(4) 1.094(5) 0.415(8) 0.074(10) d UP A 2
F91 F Uani 0.467(2) 0.298(2) 0.853(3) 0.585(8) 0.087(9) d UP A 1
F91D F Uani 0.3730(14) 0.2851(16) 0.673(2) 0.415(8) 0.057(6) d UP A 2
F92 F Uani 0.4736(14) 0.4078(15) 0.774(3) 0.585(8) 0.097(8) d UP A 1
F92D F Uani 0.4359(18) 0.387(2) 0.654(3) 0.415(8) 0.081(9) d UP A 2
F93 F Uani 0.4580(14) 0.3263(16) 0.646(3) 0.585(8) 0.094(8) d UP A 1
F93D F Uani 0.326(2) 0.370(3) 0.561(4) 0.415(8) 0.065(9) d UP A 2
F94 F Uani 0.3513(18) 0.3583(17) 0.572(3) 0.585(8) 0.067(8) d UP A 1
F94D F Uani 0.303(2) 0.4846(17) 0.645(3) 0.415(8) 0.081(8) d UP A 2
F95 F Uani 0.3663(18) 0.4626(11) 0.661(2) 0.585(8) 0.086(7) d UP A 1
F95D F Uani 0.3783(19) 0.5050(18) 0.785(3) 0.415(8) 0.081(7) d UP A 2
F96 F Uani 0.2621(13) 0.4034(11) 0.6682(19) 0.585(8) 0.070(6) d UP A 1
F96D F Uani 0.293(3) 0.495(4) 0.817(6) 0.415(8) 0.075(7) d UP A 2
O13 O Uani 0.2415(10) 0.1959(10) 0.9011(16) 0.585(8) 0.040(4) d UP A 1
O13D O Uani 0.1703(12) 0.2692(15) 0.899(2) 0.415(8) 0.041(5) d UP A 2
O14 O Uani 0.1676(12) 0.2704(12) 0.7521(18) 0.585(8) 0.055(5) d UP A 1
O14D O Uani 0.2435(14) 0.1962(15) 0.751(2) 0.415(8) 0.042(6) d UP A 2
O15 O Uani 0.2584(10) 0.3595(10) 0.9016(16) 0.585(8) 0.040(4) d UP A 1
O15D O Uani 0.3296(12) 0.2849(15) 0.899(2) 0.415(8) 0.040(5) d UP A 2
O16 O Uani 0.3331(12) 0.2848(12) 0.7530(19) 0.585(8) 0.055(5) d UP A 1
O16D O Uani 0.2560(15) 0.3599(16) 0.751(2) 0.415(8) 0.045(6) d UP A 2
F1 F Uani 0.5530(11) 0.6642(9) 0.2951(12) 1.000 0.096(5) d U . .
F2 F Uani 0.5376(15) 0.6216(11) 0.1247(15) 1.000 0.130(7) d U . .
F3 F Uani 0.6348(15) 0.6097(19) 0.194(3) 1.000 0.172(10) d U . .
F4 F Uani 0.6375(8) 0.4772(12) 0.1804(15) 1.000 0.111(6) d U . .
F5 F Uani 0.5332(7) 0.4687(11) 0.1160(11) 1.000 0.101(6) d U . .
F6 F Uani 0.5698(15) 0.4086(14) 0.267(2) 1.000 0.139(8) d U . .
F7 F Uani 0.4270(12) 0.6517(11) 0.2390(19) 1.000 0.119(6) d U . .
F8 F Uani 0.3502(9) 0.5710(13) 0.2859(16) 1.000 0.115(6) d U . .
F9 F Uani 0.4204(11) 0.5444(11) 0.1424(13) 1.000 0.109(6) d U . .
F10 F Uani 0.3843(13) 0.4740(16) 0.422(2) 1.000 0.143(8) d U . .
F11 F Uani 0.4889(10) 0.4325(8) 0.4360(12) 1.000 0.096(5) d U . .
F12 F Uani 0.4253(11) 0.4258(9) 0.2774(13) 1.000 0.100(6) d U . .
F13 F Uani 0.6796(8) 0.7133(8) 0.7926(11) 1.000 0.084(5) d U . .
F14 F Uani 0.6463(10) 0.7825(11) 0.6495(14) 1.000 0.106(5) d U . .
F15 F Uani 0.7195(10) 0.6947(12) 0.6280(15) 1.000 0.112(6) d U . .
F16 F Uani 0.4701(8) 0.6644(10) 0.6794(15) 1.000 0.091(5) d U . .
F17 F Uani 0.5174(12) 0.7644(11) 0.6322(17) 1.000 0.117(6) d U . .
F18 F Uani 0.5308(8) 0.7268(9) 0.8009(14) 1.000 0.094(5) d U . .
F19 F Uani 0.6720(12) 0.4813(10) 0.7101(16) 1.000 0.113(6) d U . .
F20 F Uani 0.7221(8) 0.5741(11) 0.7664(12) 1.000 0.097(5) d U . .
F21 F Uani 0.6989(8) 0.5611(10) 0.5821(12) 1.000 0.094(5) d U . .
F22 F Uani 0.5053(7) 0.5885(10) 0.8465(11) 1.000 0.086(4) d U . .
F23 F Uani 0.6090(7) 0.6188(7) 0.9028(9) 1.000 0.068(4) d U . .
F24 F Uani 0.5857(10) 0.5090(9) 0.8611(11) 1.000 0.089(5) d U . .
O1 O Uani 0.5951(7) 0.5344(8) 0.3842(11) 1.000 0.061(3) d U . .
O2 O Uani 0.4702(7) 0.5835(8) 0.4289(11) 1.000 0.059(3) d U . .
O3 O Uani 0.5899(8) 0.6611(7) 0.5404(11) 1.000 0.058(3) d U . .
O4 O Uani 0.5538(8) 0.5444(8) 0.6363(11) 1.000 0.060(3) d U . .
C37 C Uani 0.1701(17) 0.1732(17) 0.892(3) 0.585(8) 0.044(4) d UP A 1
C37D C Uani 0.142(3) 0.199(3) 0.893(4) 0.415(8) 0.049(5) d UP A 2
C38 C Uani 0.1408(18) 0.2019(18) 0.766(3) 0.585(8) 0.052(5) d UP A 1
C38D C Uani 0.172(3) 0.171(3) 0.765(4) 0.415(8) 0.050(5) d UP A 2
C39 C Uani 0.1769(17) 0.0862(16) 0.902(3) 0.585(8) 0.052(5) d UP A 1
C39D C Uani 0.184(3) 0.152(3) 0.997(5) 0.415(8) 0.067(6) d UP A 2
C40 C Uani 0.1280(19) 0.206(2) 0.989(3) 0.585(8) 0.059(5) d UP A 1
C40D C Uani 0.058(3) 0.200(3) 0.902(5) 0.415(8) 0.064(6) d UP A 2
C41 C Uani 0.166(3) 0.159(2) 0.665(3) 0.585(8) 0.067(5) d UP A 1
C41D C Uani 0.184(3) 0.082(3) 0.756(5) 0.415(8) 0.067(6) d UP A 2
C42 C Uani 0.049(2) 0.212(3) 0.777(5) 0.585(8) 0.075(6) d UP A 1
C42D C Uani 0.134(3) 0.192(3) 0.668(4) 0.415(8) 0.058(6) d UP A 2
C43 C Uani 0.3309(17) 0.3818(17) 0.890(3) 0.585(8) 0.043(4) d UP A 1
C43D C Uani 0.357(3) 0.355(3) 0.893(4) 0.415(8) 0.049(5) d UP A 2
C44 C Uani 0.3596(18) 0.3522(18) 0.768(3) 0.585(8) 0.052(5) d UP A 1
C44D C Uani 0.330(3) 0.384(3) 0.763(4) 0.415(8) 0.052(5) d UP A 2
C45 C Uani 0.3714(19) 0.350(2) 0.990(3) 0.585(8) 0.058(5) d UP A 1
C45D C Uani 0.440(3) 0.355(3) 0.907(5) 0.415(8) 0.065(6) d UP A 2
C46 C Uani 0.3239(18) 0.4686(16) 0.903(3) 0.585(8) 0.056(5) d UP A 1
C46D C Uani 0.322(3) 0.400(3) 0.996(5) 0.415(8) 0.066(6) d UP A 2
C47 C Uani 0.446(2) 0.345(3) 0.769(4) 0.585(8) 0.076(6) d UP A 1
C47D C Uani 0.367(3) 0.362(3) 0.667(4) 0.415(8) 0.056(6) d UP A 2
C48 C Uani 0.336(2) 0.3929(19) 0.670(3) 0.585(8) 0.062(5) d UP A 1
C48D C Uani 0.321(3) 0.472(3) 0.753(5) 0.415(8) 0.068(6) d UP A 2
F25 F Uani 0.1368(9) 0.7031(11) 0.4741(12) 1.000 0.092(5) d U . .
F26 F Uani 0.1787(7) 0.7670(13) 0.3499(8) 1.000 0.099(6) d U . .
F27 F Uani 0.0985(8) 0.8058(11) 0.4622(13) 1.000 0.102(6) d U . .
F28 F Uani 0.2307(8) 0.8969(10) 0.4228(13) 1.000 0.094(5) d U . .
F29 F Uani 0.2601(10) 0.9054(9) 0.6020(16) 1.000 0.092(5) d U . .
F30 F Uani 0.1541(9) 0.9084(10) 0.5535(15) 1.000 0.099(5) d U . .
F31 F Uani 0.3462(9) 0.6457(10) 0.5546(15) 1.000 0.097(5) d U . .
F32 F Uani 0.2679(8) 0.6558(10) 0.4243(13) 1.000 0.096(6) d U . .
F33 F Uani 0.2409(9) 0.6481(9) 0.6012(15) 1.000 0.089(5) d U . .
F34 F Uani 0.4013(8) 0.7491(11) 0.4624(13) 1.000 0.099(6) d U . .
F35 F Uani 0.3639(9) 0.8534(10) 0.4753(11) 1.000 0.092(5) d U . .
F36 F Uani 0.3205(7) 0.7880(13) 0.3496(8) 1.000 0.095(6) d U . .
F37 F Uani 0.1575(11) 0.6775(10) 1.0285(12) 1.000 0.102(5) d U . .
F38 F Uani 0.2370(9) 0.7086(7) 1.1596(9) 1.000 0.078(5) d U . .
F39 F Uani 0.2425(13) 0.6209(8) 1.0446(13) 1.000 0.111(6) d U . .
F40 F Uani 0.3691(8) 0.7498(11) 1.0832(11) 1.000 0.101(6) d U . .
F41 F Uani 0.3768(7) 0.7676(12) 0.9005(11) 1.000 0.093(5) d U . .
F42 F Uani 0.3609(12) 0.6571(12) 0.9502(17) 1.000 0.123(7) d U . .
F43 F Uani 0.1232(7) 0.7825(14) 0.9017(11) 1.000 0.103(6) d U . .
F44 F Uani 0.1392(12) 0.8975(12) 0.9510(17) 1.000 0.125(7) d U . .
F45 F Uani 0.1315(8) 0.8049(12) 1.0830(12) 1.000 0.104(6) d U . .
F46 F Uani 0.2592(14) 0.9333(9) 1.0462(14) 1.000 0.116(6) d U . .
F47 F Uani 0.3440(11) 0.8769(10) 1.0271(13) 1.000 0.104(5) d U . .
F48 F Uani 0.2623(9) 0.8466(7) 1.1591(9) 1.000 0.076(4) d U . .
C1 C Uani 0.5476(13) 0.5351(14) 0.2881(18) 1.000 0.068(4) d U . .
C2 C Uani 0.4726(12) 0.5455(13) 0.3248(17) 1.000 0.064(4) d U . .
C3 C Uani 0.5725(18) 0.6100(17) 0.228(2) 1.000 0.089(5) d U . .
C4 C Uani 0.5735(14) 0.4749(19) 0.212(2) 1.000 0.087(4) d U . .
C5 C Uani 0.4138(15) 0.5790(17) 0.250(2) 1.000 0.083(4) d U . .
O5 O Uani 0.1823(6) 0.7781(10) 0.6529(8) 1.000 0.055(3) d U . .
O6 O Uani 0.3176(6) 0.7787(10) 0.6523(8) 1.000 0.055(3) d U . .
C6 C Uani 0.4431(15) 0.4650(14) 0.3620(19) 1.000 0.078(4) d U . .
O7 O Uani 0.2486(8) 0.7092(7) 0.8559(10) 1.000 0.053(4) d U . .
C7 C Uani 0.5988(11) 0.6645(10) 0.6581(15) 1.000 0.056(3) d U . .
C8 C Uani 0.6003(10) 0.5853(10) 0.7047(14) 1.000 0.051(3) d U . .
O8 O Uani 0.2508(8) 0.8456(7) 0.8570(10) 1.000 0.052(3) d U . .
C9 C Uani 0.6638(15) 0.7144(15) 0.686(2) 1.000 0.080(4) d U . .
C10 C Uani 0.5271(13) 0.7043(15) 0.700(2) 1.000 0.075(4) d U . .
C11 C Uani 0.6771(13) 0.5533(14) 0.6933(19) 1.000 0.073(4) d U . .
C12 C Uani 0.5743(11) 0.5769(12) 0.8330(15) 1.000 0.061(3) d U . .
F49 F Uani 0.0050(7) 0.4655(10) 0.1531(11) 1.000 0.086(5) d U . .
F50 F Uani 0.1094(7) 0.4358(7) 0.0970(8) 1.000 0.069(4) d U . .
F51 F Uani 0.0853(10) 0.5462(8) 0.1392(11) 1.000 0.089(5) d U . .
F52 F Uani 0.1724(12) 0.5723(10) 0.2923(16) 1.000 0.111(6) d U . .
F53 F Uani 0.2221(8) 0.4788(11) 0.2343(13) 1.000 0.099(5) d U . .
F54 F Uani 0.1988(8) 0.4911(10) 0.4187(12) 1.000 0.093(5) d U . .
F55 F Uani 0.0182(12) 0.2908(10) 0.3688(17) 1.000 0.115(7) d U . .
F56 F Uani 0.0299(8) 0.3279(9) 0.1979(14) 1.000 0.094(5) d U . .
F57 F Uani -0.0299(7) 0.3893(10) 0.3208(14) 1.000 0.089(5) d U . .
F58 F Uani 0.1492(11) 0.2755(12) 0.3517(14) 1.000 0.113(6) d U . .
F59 F Uani 0.2225(10) 0.3634(12) 0.3706(15) 1.000 0.119(6) d U . .
F60 F Uani 0.1792(8) 0.3403(8) 0.2067(10) 1.000 0.084(5) d U . .
F61 F Uani -0.0725(11) 0.6300(9) 0.7238(13) 1.000 0.105(6) d U . .
F62 F Uani -0.1171(12) 0.5834(16) 0.584(2) 1.000 0.146(8) d U . .
F63 F Uani -0.0112(10) 0.6217(8) 0.5636(12) 1.000 0.093(5) d U . .
F64 F Uani -0.0738(12) 0.4044(11) 0.7603(19) 1.000 0.120(7) d U . .
F65 F Uani -0.1486(10) 0.4816(14) 0.7166(15) 1.000 0.116(7) d U . .
F66 F Uani -0.0791(11) 0.5090(11) 0.8576(12) 1.000 0.110(6) d U . .
F67 F Uani 0.0338(7) 0.5844(12) 0.8843(11) 1.000 0.105(6) d U . .
F68 F Uani 0.0682(14) 0.6456(14) 0.733(2) 1.000 0.137(8) d U . .
F69 F Uani 0.1376(8) 0.5747(12) 0.8213(15) 1.000 0.111(6) d U . .
F70 F Uani 0.1395(13) 0.4392(16) 0.793(2) 1.000 0.153(9) d U . .
F71 F Uani 0.0538(10) 0.3881(9) 0.7050(13) 1.000 0.091(5) d U . .
F72 F Uani 0.0356(16) 0.4327(14) 0.8732(15) 1.000 0.146(8) d U . .
O9 O Uani 0.0527(8) 0.5096(8) 0.3628(11) 1.000 0.064(4) d U . .
O10 O Uani 0.0904(8) 0.3929(7) 0.4607(11) 1.000 0.059(3) d U . .
O11 O Uani -0.0299(6) 0.4721(8) 0.5714(10) 1.000 0.056(3) d U . .
O12 O Uani 0.0947(7) 0.5211(8) 0.6150(12) 1.000 0.061(4) d U . .
C13 C Uani 0.2114(9) 0.7958(12) 0.5407(13) 1.000 0.055(3) d U . .
C14 C Uani 0.2887(9) 0.7592(12) 0.5403(13) 1.000 0.055(3) d U . .
C15 C Uani 0.1552(10) 0.7642(16) 0.4576(14) 1.000 0.065(4) d U . .
C16 C Uani 0.2155(14) 0.8784(16) 0.530(2) 1.000 0.079(5) d U . .
C17 C Uani 0.2837(14) 0.6756(16) 0.529(2) 1.000 0.079(5) d U . .
C18 C Uani 0.3448(9) 0.7916(16) 0.4572(14) 1.000 0.064(4) d U . .
C19 C Uani 0.2655(10) 0.7374(9) 0.9649(13) 1.000 0.046(3) d U . .
C20 C Uani 0.2348(10) 0.8174(9) 0.9649(13) 1.000 0.046(3) d U . .
C21 C Uani 0.2325(16) 0.6830(12) 1.0536(17) 1.000 0.074(4) d U . .
C22 C Uani 0.3436(13) 0.7292(16) 0.9767(19) 1.000 0.075(4) d U . .
C23 C Uani 0.1567(13) 0.8242(16) 0.9777(19) 1.000 0.076(4) d U . .
C24 C Uani 0.2672(16) 0.8714(12) 1.0563(17) 1.000 0.076(4) d U . .
C25 C Uani 0.1002(11) 0.4699(10) 0.2952(15) 1.000 0.053(4) d U . .
C26 C Uani 0.0971(11) 0.3900(11) 0.3418(16) 1.000 0.057(4) d U . .
C27 C Uani 0.0739(11) 0.4782(13) 0.1657(16) 1.000 0.063(4) d U . .
C28 C Uani 0.1774(13) 0.5003(13) 0.3070(19) 1.000 0.070(4) d U . .
C29 C Uani 0.0275(13) 0.3500(14) 0.302(2) 1.000 0.073(4) d U . .
C30 C Uani 0.1634(15) 0.3391(16) 0.314(2) 1.000 0.083(5) d U . .
C31 C Uani -0.0271(12) 0.5089(12) 0.6742(17) 1.000 0.062(4) d U . .
C32 C Uani 0.0482(12) 0.5226(14) 0.7116(18) 1.000 0.068(4) d U . .
C33 C Uani -0.0564(14) 0.5904(14) 0.6373(19) 1.000 0.074(5) d U . .
C34 C Uani -0.0853(15) 0.4743(16) 0.751(2) 1.000 0.081(5) d U . .
C35 C Uani 0.0738(14) 0.5753(19) 0.793(2) 1.000 0.090(5) d U . .
C36 C Uani 0.0739(18) 0.4445(17) 0.772(2) 1.000 0.090(5) d U . .


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

# 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
Ge4 O13 1.748(19) . . yes
Ge4 O14 1.77(2) . . yes
Ge4 O15 1.764(19) . . yes
Ge4 O16 1.78(2) . . yes
Ge4 O13D 1.72(2) . . yes
Ge4 O14D 1.74(3) . . yes
Ge4 O15D 1.72(2) . . yes
Ge4 O16D 1.77(3) . . yes
Ge1 O2 1.768(13) . . yes
Ge1 O3 1.743(13) . . yes
Ge1 O4 1.743(13) . . yes
Ge1 O1 1.720(13) . . yes
Ge2 O5 1.737(10) . . yes
Ge2 O7 1.725(12) . . yes
Ge2 O8 1.737(12) . . yes
Ge2 O6 1.740(10) . . yes
Ge3 O10 1.752(13) . . yes
Ge3 O11 1.770(11) . . yes
Ge3 O9 1.749(13) . . yes
Ge3 O12 1.719(14) . . yes
F73 C39 1.18(5) . . yes
F73D C39D 1.29(6) . . yes
F74 C39 1.32(4) . . yes
F74D C39D 1.34(8) . . yes
F75 C39 1.37(4) . . yes
F75D C39D 1.49(8) . . yes
F76 C40 1.28(4) . . yes
F76D C40D 1.48(7) . . yes
F77 C40 1.30(4) . . yes
F77D C40D 1.39(7) . . yes
F78 C40 1.54(5) . . yes
F78D C40D 1.28(7) . . yes
F79 C41 1.31(5) . . yes
F79D C41D 1.33(7) . . yes
F80 C41 1.39(5) . . yes
F80D C41D 1.35(7) . . yes
F81 C41 1.35(6) . . yes
F81D C41D 1.20(8) . . yes
F82 C42 1.27(6) . . yes
F82D C42D 1.46(7) . . yes
F83 C42 1.56(7) . . yes
F83D C42D 1.49(6) . . yes
F84 C42 1.24(7) . . yes
F84D C42D 1.41(7) . . yes
F85 C45 1.30(5) . . yes
F85D C45D 1.31(7) . . yes
F86 C45 1.27(4) . . yes
F86D C45D 1.22(7) . . yes
F87 C45 1.26(4) . . yes
F87D C45D 1.53(8) . . yes
F88 C46 1.38(5) . . yes
F88D C46D 1.40(6) . . yes
F89 C46 1.30(4) . . yes
F89D C46D 1.39(7) . . yes
F90 C46 1.35(4) . . yes
F90D C46D 1.28(8) . . yes
F91 C47 1.37(6) . . yes
F91D C47D 1.43(6) . . yes
F92 C47 1.27(6) . . yes
F92D C47D 1.38(7) . . yes
F93 C47 1.49(6) . . yes
F93D C47D 1.46(7) . . yes
F94 C48 1.34(5) . . yes
F94D C48D 1.32(7) . . yes
F95 C48 1.41(4) . . yes
F95D C48D 1.29(7) . . yes
F95D F96D 1.65(7) . . yes
F96 C48 1.40(4) . . yes
F96D C48D 1.01(9) . . yes
O13 C37 1.41(4) . . yes
O13D C37D 1.41(6) . . yes
O14 C38 1.37(4) . . yes
O14D C38D 1.43(6) . . yes
O15 C43 1.43(4) . . yes
O15D C43D 1.40(6) . . yes
O16 C44 1.36(4) . . yes
O16D C44D 1.46(6) . . yes
F1 C3 1.32(3) . . yes
F2 C3 1.39(3) . . yes
F3 C3 1.23(4) . . yes
F4 C4 1.26(3) . . yes
F5 C4 1.35(3) . . yes
F6 C4 1.39(4) . . yes
F7 C5 1.38(4) . . yes
F8 C5 1.27(3) . . yes
F9 C5 1.41(3) . . yes
F10 C6 1.32(4) . . yes
F11 C6 1.36(3) . . yes
F12 C6 1.27(3) . . yes
F13 C9 1.28(3) . . yes
F14 C9 1.37(3) . . yes
F15 C9 1.30(3) . . yes
F16 C10 1.32(3) . . yes
F17 C10 1.38(3) . . yes
F18 C10 1.25(3) . . yes
F19 C11 1.35(3) . . yes
F20 C11 1.26(3) . . yes
F21 C11 1.37(3) . . yes
F22 C12 1.32(2) . . yes
F23 C12 1.30(2) . . yes
F24 C12 1.32(3) . . yes
O1 C1 1.43(3) . . yes
O2 C2 1.40(2) . . yes
O3 C7 1.38(2) . . yes
O4 C8 1.40(2) . . yes
C37 C39 1.62(4) . . no
C37 C38 1.65(5) . . no
C37 C40 1.51(5) . . no
C37D C40D 1.58(8) . . no
C37D C39D 1.69(8) . . no
C37D C38D 1.68(7) . . no
C38 C42 1.74(5) . . no
C38 C41 1.50(5) . . no
C38D C42D 1.39(7) . . no
C38D C41D 1.67(8) . . no
C43 C45 1.51(5) . . no
C43 C46 1.62(4) . . no
C43 C44 1.61(5) . . no
C43D C44D 1.68(7) . . no
C43D C46D 1.60(8) . . no
C43D C45D 1.56(8) . . no
C44 C48 1.44(5) . . no
C44 C47 1.62(5) . . no
C44D C47D 1.38(7) . . no
C44D C48D 1.64(8) . . no
F25 C15 1.20(3) . . yes
F26 C15 1.330(19) . . yes
F27 C15 1.31(3) . . yes
F28 C16 1.33(3) . . yes
F29 C16 1.29(3) . . yes
F30 C16 1.31(3) . . yes
F31 C17 1.33(3) . . yes
F32 C17 1.31(3) . . yes
F33 C17 1.27(3) . . yes
F34 C18 1.32(3) . . yes
F35 C18 1.22(3) . . yes
F36 C18 1.334(19) . . yes
F37 C21 1.44(4) . . yes
F38 C21 1.32(2) . . yes
F39 C21 1.17(3) . . yes
F40 C22 1.38(3) . . yes
F41 C22 1.30(3) . . yes
F42 C22 1.41(4) . . yes
F43 C23 1.33(3) . . yes
F44 C23 1.43(4) . . yes
F45 C23 1.36(3) . . yes
F46 C24 1.16(3) . . yes
F47 C24 1.48(4) . . yes
F48 C24 1.29(2) . . yes
C1 C2 1.48(3) . . no
C1 C3 1.62(4) . . no
C1 C4 1.50(4) . . no
C2 C6 1.65(4) . . no
C2 C5 1.54(3) . . no
O5 C13 1.453(19) . . yes
O6 C14 1.457(19) . . yes
C7 C8 1.56(3) . . no
O7 C19 1.41(2) . . yes
C7 C9 1.56(3) . . no
C7 C10 1.61(3) . . no
O8 C20 1.39(2) . . yes
C8 C11 1.56(3) . . no
C8 C12 1.58(2) . . no
F49 C27 1.32(2) . . yes
F50 C27 1.30(2) . . yes
F51 C27 1.31(3) . . yes
F52 C28 1.35(3) . . yes
F53 C28 1.26(3) . . yes
F54 C28 1.37(3) . . yes
F55 C29 1.36(3) . . yes
F56 C29 1.28(3) . . yes
F57 C29 1.32(3) . . yes
F58 C30 1.29(4) . . yes
F59 C30 1.37(3) . . yes
F60 C30 1.28(3) . . yes
F61 C33 1.28(3) . . yes
F62 C33 1.30(3) . . yes
F63 C33 1.34(3) . . yes
F64 C34 1.32(4) . . yes
F65 C34 1.26(3) . . yes
F66 C34 1.40(3) . . yes
F67 C35 1.31(3) . . yes
F68 C35 1.48(4) . . yes
F69 C35 1.24(3) . . yes
F70 C36 1.26(4) . . yes
F71 C36 1.36(3) . . yes
F72 C36 1.40(3) . . yes
O9 C25 1.40(2) . . yes
O10 C26 1.39(2) . . yes
O11 C31 1.38(2) . . yes
O12 C32 1.42(3) . . yes
C13 C15 1.55(3) . . no
C13 C16 1.54(4) . . no
C13 C14 1.60(3) . . no
C14 C18 1.55(3) . . no
C14 C17 1.56(4) . . no
C19 C20 1.59(2) . . no
C19 C21 1.57(3) . . no
C19 C22 1.48(3) . . no
C20 C23 1.48(3) . . no
C20 C24 1.58(3) . . no
C25 C26 1.58(3) . . no
C25 C27 1.59(3) . . no
C25 C28 1.56(3) . . no
C26 C29 1.57(3) . . no
C26 C30 1.59(4) . . no
C31 C32 1.50(3) . . no
C31 C33 1.66(3) . . no
C31 C34 1.55(3) . . no
C32 C35 1.44(4) . . no
C32 C36 1.68(4) . . 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
O13 Ge4 O14 95.8(9) . . . yes
O13 Ge4 O15 120.4(9) . . . yes
O13 Ge4 O16 112.7(9) . . . yes
O14 Ge4 O15 112.5(9) . . . yes
O14 Ge4 O16 122.2(10) . . . yes
O15 Ge4 O16 95.3(9) . . . yes
O13D Ge4 O14D 96.4(12) . . . yes
O13D Ge4 O15D 121.1(11) . . . yes
O13D Ge4 O16D 112.0(13) . . . yes
O14D Ge4 O15D 112.2(12) . . . yes
O14D Ge4 O16D 120.1(11) . . . yes
O15D Ge4 O16D 96.8(13) . . . yes
O2 Ge1 O4 115.4(7) . . . yes
O3 Ge1 O4 92.8(6) . . . yes
O1 Ge1 O2 94.6(6) . . . yes
O1 Ge1 O3 118.1(7) . . . yes
O1 Ge1 O4 122.7(7) . . . yes
O2 Ge1 O3 115.1(7) . . . yes
O6 Ge2 O7 119.3(7) . . . yes
O6 Ge2 O8 116.9(7) . . . yes
O5 Ge2 O8 117.9(7) . . . yes
O5 Ge2 O7 117.4(7) . . . yes
O5 Ge2 O6 93.7(5) . . . yes
O7 Ge2 O8 93.7(6) . . . yes
O10 Ge3 O11 115.7(7) . . . yes
O9 Ge3 O12 122.9(7) . . . yes
O9 Ge3 O10 93.2(6) . . . yes
O9 Ge3 O11 114.6(6) . . . yes
O11 Ge3 O12 94.2(6) . . . yes
O10 Ge3 O12 118.2(7) . . . yes
F96D F95D C48D 38(4) . . . yes
F95D F96D C48D 51(4) . . . yes
Ge4 O13 C37 107.9(17) . . . yes
Ge4 O13D C37D 113(3) . . . yes
Ge4 O14 C38 109.1(19) . . . yes
Ge4 O14D C38D 107(3) . . . yes
Ge4 O15 C43 106.7(17) . . . yes
Ge4 O15D C43D 112(3) . . . yes
Ge4 O16 C44 109(2) . . . yes
Ge4 O16D C44D 106(3) . . . yes
Ge1 O1 C1 108.4(13) . . . yes
Ge1 O2 C2 109.3(12) . . . yes
Ge1 O3 C7 112.1(11) . . . yes
Ge1 O4 C8 109.2(11) . . . yes
O13 C37 C39 103(2) . . . yes
O13 C37 C38 107(2) . . . yes
C38 C37 C40 111(3) . . . no
C39 C37 C40 113(3) . . . no
C38 C37 C39 114(3) . . . no
O13 C37 C40 109(3) . . . yes
C39D C37D C40D 115(4) . . . no
O13D C37D C39D 105(4) . . . yes
C38D C37D C40D 113(4) . . . no
C38D C37D C39D 109(4) . . . no
O13D C37D C38D 102(4) . . . yes
O13D C37D C40D 111(4) . . . yes
C37 C38 C41 115(3) . . . no
O14 C38 C37 106(3) . . . yes
O14 C38 C41 106(3) . . . yes
O14 C38 C42 106(3) . . . yes
C37 C38 C42 107(3) . . . no
C41 C38 C42 115(3) . . . no
O14D C38D C41D 101(4) . . . yes
C41D C38D C42D 107(4) . . . no
O14D C38D C37D 108(4) . . . yes
C37D C38D C41D 114(4) . . . no
C37D C38D C42D 118(5) . . . no
O14D C38D C42D 107(4) . . . yes
F73 C39 F74 108(3) . . . yes
F74 C39 C37 111(2) . . . yes
F73 C39 C37 115(3) . . . yes
F74 C39 F75 106(3) . . . yes
F75 C39 C37 108(3) . . . yes
F73 C39 F75 110(3) . . . yes
F74D C39D F75D 108(5) . . . yes
F75D C39D C37D 94(4) . . . yes
F73D C39D C37D 110(4) . . . yes
F73D C39D F74D 118(5) . . . yes
F73D C39D F75D 119(5) . . . yes
F74D C39D C37D 104(5) . . . yes
F76 C40 F77 113(3) . . . yes
F77 C40 C37 112(3) . . . yes
F77 C40 F78 109(3) . . . yes
F76 C40 F78 101(3) . . . yes
F78 C40 C37 101(3) . . . yes
F76 C40 C37 119(3) . . . yes
F78D C40D C37D 110(5) . . . yes
F76D C40D F77D 113(5) . . . yes
F77D C40D F78D 110(5) . . . yes
F77D C40D C37D 105(4) . . . yes
F76D C40D F78D 112(5) . . . yes
F76D C40D C37D 108(4) . . . yes
F79 C41 C38 108(4) . . . yes
F81 C41 C38 110(3) . . . yes
F79 C41 F80 107(4) . . . yes
F80 C41 F81 111(3) . . . yes
F79 C41 F81 110(4) . . . yes
F80 C41 C38 111(3) . . . yes
F79D C41D C38D 106(4) . . . yes
F81D C41D C38D 117(5) . . . yes
F79D C41D F81D 108(5) . . . yes
F80D C41D F81D 108(5) . . . yes
F79D C41D F80D 110(5) . . . yes
F80D C41D C38D 109(4) . . . yes
F82 C42 F84 123(5) . . . yes
F82 C42 C38 104(3) . . . yes
F82 C42 F83 99(4) . . . yes
F83 C42 C38 93(3) . . . yes
F83 C42 F84 122(5) . . . yes
F84 C42 C38 111(4) . . . yes
F84D C42D C38D 117(5) . . . yes
F82D C42D C38D 114(5) . . . yes
F83D C42D C38D 107(4) . . . yes
F82D C42D F84D 111(4) . . . yes
F83D C42D F84D 106(4) . . . yes
F82D C42D F83D 101(4) . . . yes
C44 C43 C45 112(3) . . . no
O15 C43 C45 107(3) . . . yes
C44 C43 C46 117(3) . . . no
O15 C43 C46 102(2) . . . yes
C45 C43 C46 111(3) . . . no
O15 C43 C44 108(2) . . . yes
O15D C43D C46D 107(4) . . . yes
C44D C43D C46D 113(4) . . . no
C45D C43D C46D 109(4) . . . no
C44D C43D C45D 113(4) . . . no
O15D C43D C45D 111(4) . . . yes
O15D C43D C44D 103(4) . . . yes
C43 C44 C48 115(3) . . . no
C43 C44 C47 111(3) . . . no
O16 C44 C43 108(3) . . . yes
C47 C44 C48 111(3) . . . no
O16 C44 C48 106(3) . . . yes
O16 C44 C47 107(3) . . . yes
C47D C44D C48D 107(4) . . . no
C43D C44D C47D 119(5) . . . no
O16D C44D C48D 102(4) . . . yes
O16D C44D C43D 106(4) . . . yes
C43D C44D C48D 114(4) . . . no
O16D C44D C47D 108(4) . . . yes
F86 C45 F87 110(3) . . . yes
F85 C45 F86 97(3) . . . yes
F86 C45 C43 119(3) . . . yes
F85 C45 F87 104(4) . . . yes
F87 C45 C43 111(3) . . . yes
F85 C45 C43 114(3) . . . yes
F85D C45D F87D 114(5) . . . yes
F86D C45D F87D 91(4) . . . yes
F85D C45D C43D 107(4) . . . yes
F86D C45D C43D 122(5) . . . yes
F85D C45D F86D 116(5) . . . yes
F87D C45D C43D 106(4) . . . yes
F89 C46 F90 108(3) . . . yes
F88 C46 F90 104(3) . . . yes
F88 C46 F89 113(3) . . . yes
F90 C46 C43 108(3) . . . yes
F89 C46 C43 111(3) . . . yes
F88 C46 C43 113(3) . . . yes
F89D C46D C43D 111(5) . . . yes
F90D C46D C43D 115(5) . . . yes
F89D C46D F90D 113(6) . . . yes
F88D C46D C43D 108(4) . . . yes
F88D C46D F89D 110(5) . . . yes
F88D C46D F90D 99(5) . . . yes
F91 C47 F93 120(4) . . . yes
F92 C47 F93 101(4) . . . yes
F91 C47 C44 110(3) . . . yes
F93 C47 C44 99(3) . . . yes
F92 C47 C44 109(4) . . . yes
F91 C47 F92 116(4) . . . yes
F91D C47D C44D 107(4) . . . yes
F91D C47D F93D 101(4) . . . yes
F91D C47D F92D 105(4) . . . yes
F92D C47D F93D 111(4) . . . yes
F93D C47D C44D 113(5) . . . yes
F92D C47D C44D 117(5) . . . yes
F94 C48 F95 107(3) . . . yes
F95 C48 F96 106(3) . . . yes
F95 C48 C44 115(3) . . . yes
F96 C48 C44 113(3) . . . yes
F94 C48 F96 105(3) . . . yes
F94 C48 C44 111(3) . . . yes
F95D C48D F96D 91(6) . . . yes
F96D C48D C44D 115(6) . . . yes
F95D C48D C44D 111(4) . . . yes
F94D C48D F95D 114(5) . . . yes
F94D C48D C44D 106(4) . . . yes
F94D C48D F96D 120(6) . . . yes
O1 C1 C4 104.7(19) . . . yes
C2 C1 C3 107(2) . . . no
C2 C1 C4 125(2) . . . no
C3 C1 C4 107(2) . . . no
O1 C1 C2 111.5(17) . . . yes
O1 C1 C3 99.6(18) . . . yes
O2 C2 C5 105.3(19) . . . yes
C1 C2 C5 124.7(19) . . . no
O2 C2 C1 110.2(18) . . . yes
O2 C2 C6 102.5(16) . . . yes
C5 C2 C6 106(2) . . . no
C1 C2 C6 106(2) . . . no
F3 C3 C1 114(3) . . . yes
F2 C3 C1 112(2) . . . yes
F2 C3 F3 100(3) . . . yes
F1 C3 F2 105(2) . . . yes
F1 C3 C1 108(2) . . . yes
F1 C3 F3 117(3) . . . yes
F4 C4 F6 102(3) . . . yes
F4 C4 C1 117(3) . . . yes
F4 C4 F5 107.1(19) . . . yes
F5 C4 C1 112(2) . . . yes
F6 C4 C1 112(2) . . . yes
F5 C4 F6 106(3) . . . yes
Ge2 O5 C13 110.0(9) . . . yes
F7 C5 C2 109(2) . . . yes
F7 C5 F8 108(3) . . . yes
F7 C5 F9 110(2) . . . yes
F8 C5 C2 116(2) . . . yes
F9 C5 C2 105(2) . . . yes
F8 C5 F9 109(2) . . . yes
F12 C6 C2 113.7(18) . . . yes
F11 C6 F12 114(2) . . . yes
F11 C6 C2 111(2) . . . yes
F10 C6 C2 108(2) . . . yes
F10 C6 F11 104(2) . . . yes
F10 C6 F12 105(2) . . . yes
Ge2 O6 C14 109.8(10) . . . yes
O3 C7 C10 102.8(16) . . . yes
O3 C7 C9 109.1(16) . . . yes
C8 C7 C10 109.9(16) . . . no
O3 C7 C8 107.7(14) . . . yes
C9 C7 C10 108.5(17) . . . no
Ge2 O7 C19 109.9(10) . . . yes
C8 C7 C9 117.9(17) . . . no
O4 C8 C7 107.4(14) . . . yes
O4 C8 C11 108.6(16) . . . yes
C7 C8 C11 110.1(16) . . . no
C7 C8 C12 114.5(15) . . . no
Ge2 O8 C20 110.0(10) . . . yes
C11 C8 C12 109.1(15) . . . no
O4 C8 C12 107.0(15) . . . yes
F15 C9 C7 111(2) . . . yes
F14 C9 C7 107(2) . . . yes
F13 C9 C7 112(2) . . . yes
F13 C9 F15 108(2) . . . yes
F14 C9 F15 107(2) . . . yes
F13 C9 F14 112(2) . . . yes
F18 C10 C7 113.1(19) . . . yes
F16 C10 F17 104(2) . . . yes
F16 C10 F18 114(2) . . . yes
F16 C10 C7 111(2) . . . yes
F17 C10 C7 107.9(19) . . . yes
F17 C10 F18 106(2) . . . yes
F19 C11 F21 105(2) . . . yes
F21 C11 C8 108.4(17) . . . yes
F20 C11 C8 116.3(19) . . . yes
F19 C11 F20 105(2) . . . yes
F20 C11 F21 114(2) . . . yes
F19 C11 C8 107(2) . . . yes
F23 C12 F24 109.5(16) . . . yes
F22 C12 F23 108.6(17) . . . yes
F22 C12 C8 113.5(15) . . . yes
F24 C12 C8 106.2(16) . . . yes
F23 C12 C8 112.3(16) . . . yes
F22 C12 F24 106.5(18) . . . yes
Ge3 O9 C25 109.1(11) . . . yes
Ge3 O10 C26 110.5(12) . . . yes
Ge3 O11 C31 109.6(12) . . . yes
Ge3 O12 C32 109.8(12) . . . yes
O5 C13 C14 104.3(13) . . . yes
C14 C13 C16 112.1(17) . . . no
C15 C13 C16 111.1(18) . . . no
O5 C13 C15 102.8(14) . . . yes
O5 C13 C16 108.4(16) . . . yes
C14 C13 C15 117.1(17) . . . no
O6 C14 C13 103.2(13) . . . yes
O6 C14 C17 110.2(16) . . . yes
O6 C14 C18 102.1(14) . . . yes
C13 C14 C17 111.6(17) . . . no
C13 C14 C18 116.9(16) . . . no
C17 C14 C18 111.9(18) . . . no
F25 C15 F26 106(2) . . . yes
F25 C15 F27 108.4(19) . . . yes
F25 C15 C13 117.0(18) . . . yes
F26 C15 F27 106.5(18) . . . yes
F27 C15 C13 108(2) . . . yes
F26 C15 C13 110.5(16) . . . yes
F29 C16 F30 106(2) . . . yes
F29 C16 C13 112(2) . . . yes
F28 C16 C13 110(2) . . . yes
F28 C16 F30 106(2) . . . yes
F28 C16 F29 112(2) . . . yes
F30 C16 C13 111(2) . . . yes
F31 C17 F32 107(2) . . . yes
F31 C17 F33 104(2) . . . yes
F32 C17 C14 112(2) . . . yes
F33 C17 C14 112(2) . . . yes
F31 C17 C14 110(2) . . . yes
F32 C17 F33 111(2) . . . yes
F34 C18 C14 107(2) . . . yes
F34 C18 F35 108.5(17) . . . yes
F34 C18 F36 106.7(18) . . . yes
F36 C18 C14 109.6(16) . . . yes
F35 C18 F36 108(2) . . . yes
F35 C18 C14 117.1(18) . . . yes
O7 C19 C21 105.4(14) . . . yes
C20 C19 C22 117.0(17) . . . no
O7 C19 C22 105.6(15) . . . yes
C20 C19 C21 117.1(15) . . . no
O7 C19 C20 105.3(13) . . . yes
C21 C19 C22 105.3(18) . . . no
O8 C20 C23 105.8(15) . . . yes
O8 C20 C24 106.7(14) . . . yes
O8 C20 C19 105.8(13) . . . yes
C19 C20 C24 116.8(15) . . . no
C23 C20 C24 105.0(17) . . . no
C19 C20 C23 116.0(17) . . . no
F38 C21 F39 115.2(19) . . . yes
F38 C21 C19 111.0(18) . . . yes
F39 C21 C19 121(2) . . . yes
F37 C21 F38 106(2) . . . yes
F37 C21 F39 94(2) . . . yes
F37 C21 C19 107.3(17) . . . yes
F40 C22 F41 107(2) . . . yes
F40 C22 F42 112(2) . . . yes
F40 C22 C19 113.4(18) . . . yes
F42 C22 C19 108(2) . . . yes
F41 C22 F42 105(2) . . . yes
F41 C22 C19 110.8(19) . . . yes
F43 C23 F44 107(2) . . . yes
F44 C23 F45 111(2) . . . yes
F43 C23 F45 106(2) . . . yes
F43 C23 C20 110.5(19) . . . yes
F45 C23 C20 114.4(19) . . . yes
F44 C23 C20 107(2) . . . yes
F46 C24 C20 120(2) . . . yes
F46 C24 F48 116(2) . . . yes
F48 C24 C20 111.9(18) . . . yes
F47 C24 F48 108(2) . . . yes
F47 C24 C20 105.2(16) . . . yes
F46 C24 F47 92(2) . . . yes
O9 C25 C26 106.1(15) . . . yes
O9 C25 C27 106.6(15) . . . yes
O9 C25 C28 110.6(16) . . . yes
C26 C25 C27 113.9(16) . . . no
C26 C25 C28 110.1(16) . . . no
C27 C25 C28 109.6(16) . . . no
O10 C26 C25 108.0(15) . . . yes
O10 C26 C29 103.7(16) . . . yes
O10 C26 C30 107.2(16) . . . yes
C25 C26 C29 111.8(17) . . . no
C25 C26 C30 117.2(18) . . . no
C29 C26 C30 108.0(18) . . . no
F49 C27 F50 108.9(18) . . . yes
F49 C27 F51 107.7(19) . . . yes
F49 C27 C25 113.0(16) . . . yes
F50 C27 F51 110.5(17) . . . yes
F50 C27 C25 111.4(17) . . . yes
F51 C27 C25 105.3(16) . . . yes
F52 C28 F53 106(2) . . . yes
F52 C28 F54 105.3(19) . . . yes
F52 C28 C25 106.4(19) . . . yes
F53 C28 F54 114(2) . . . yes
F53 C28 C25 116.4(19) . . . yes
F54 C28 C25 108.1(17) . . . yes
F55 C29 F56 107(2) . . . yes
F55 C29 F57 104(2) . . . yes
F55 C29 C26 108.6(19) . . . yes
F56 C29 F57 111(2) . . . yes
F56 C29 C26 113.7(19) . . . yes
F57 C29 C26 112(2) . . . yes
F58 C30 F59 108(2) . . . yes
F58 C30 F60 113(2) . . . yes
F58 C30 C26 108(2) . . . yes
F59 C30 F60 106(2) . . . yes
F59 C30 C26 110(2) . . . yes
F60 C30 C26 112(2) . . . yes
O11 C31 C32 111.8(17) . . . yes
O11 C31 C33 102.3(15) . . . yes
O11 C31 C34 105.6(18) . . . yes
C32 C31 C33 103.4(18) . . . no
C32 C31 C34 124.4(18) . . . no
C33 C31 C34 107.0(19) . . . no
O12 C32 C31 110.1(17) . . . yes
O12 C32 C35 109.2(19) . . . yes
O12 C32 C36 98.0(18) . . . yes
C31 C32 C35 128(2) . . . no
C31 C32 C36 104(2) . . . no
C35 C32 C36 102(2) . . . no
F61 C33 F62 103(2) . . . yes
F61 C33 F63 114(2) . . . yes
F61 C33 C31 113.2(18) . . . yes
F62 C33 F63 107(2) . . . yes
F62 C33 C31 109(2) . . . yes
F63 C33 C31 110.5(19) . . . yes
F64 C34 F65 107(3) . . . yes
F64 C34 F66 111(2) . . . yes
F64 C34 C31 110(2) . . . yes
F65 C34 F66 108(2) . . . yes
F65 C34 C31 116(2) . . . yes
F66 C34 C31 105(2) . . . yes
F67 C35 F68 103(3) . . . yes
F67 C35 F69 110(2) . . . yes
F67 C35 C32 115(2) . . . yes
F68 C35 F69 102(2) . . . yes
F68 C35 C32 105(2) . . . yes
F69 C35 C32 119(3) . . . yes
F70 C36 F71 109(3) . . . yes
F70 C36 F72 109(2) . . . yes
F70 C36 C32 115(3) . . . yes
F71 C36 F72 103(2) . . . yes
F71 C36 C32 110(2) . . . yes
F72 C36 C32 110(2) . . . yes

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
O14 Ge4 O13 C37 -14.4(19) . . . . no
O15 Ge4 O13 C37 105.9(19) . . . . no
O16 Ge4 O13 C37 -142.9(18) . . . . no
O13 Ge4 O14 C38 -12(2) . . . . no
O15 Ge4 O14 C38 -137.7(19) . . . . no
O16 Ge4 O14 C38 110(2) . . . . no
O13 Ge4 O15 C43 106.8(18) . . . . no
O14 Ge4 O15 C43 -141.6(18) . . . . no
O16 Ge4 O15 C43 -13.5(19) . . . . no
O13 Ge4 O16 C44 -137(2) . . . . no
O14 Ge4 O16 C44 110(2) . . . . no
O15 Ge4 O16 C44 -11(2) . . . . no
O2 Ge1 O3 C7 117.6(13) . . . . no
O4 Ge1 O3 C7 -2.2(14) . . . . no
O1 Ge1 O4 C8 107.3(12) . . . . no
O2 Ge1 O4 C8 -138.5(12) . . . . no
O3 Ge1 O4 C8 -19.0(13) . . . . no
O3 Ge1 O2 C2 129.2(13) . . . . no
O4 Ge1 O2 C2 -124.4(13) . . . . no
O1 Ge1 O3 C7 -131.9(13) . . . . no
O2 Ge1 O1 C1 10.1(14) . . . . no
O3 Ge1 O1 C1 -111.6(14) . . . . no
O4 Ge1 O1 C1 134.3(14) . . . . no
O1 Ge1 O2 C2 5.2(14) . . . . no
O6 Ge2 O8 C20 -138.3(12) . . . . no
O7 Ge2 O8 C20 -12.6(13) . . . . no
O8 Ge2 O5 C13 110.3(13) . . . . no
O8 Ge2 O6 C14 -140.1(13) . . . . no
O5 Ge2 O7 C19 -137.9(12) . . . . no
O6 Ge2 O7 C19 110.1(12) . . . . no
O8 Ge2 O7 C19 -13.7(13) . . . . no
O5 Ge2 O8 C20 111.3(12) . . . . no
O7 Ge2 O5 C13 -138.7(13) . . . . no
O5 Ge2 O6 C14 -16.1(15) . . . . no
O7 Ge2 O6 C14 108.3(13) . . . . no
O6 Ge2 O5 C13 -12.8(15) . . . . no
O10 Ge3 O12 C32 -112.4(14) . . . . no
O9 Ge3 O10 C26 -3.1(13) . . . . no
O11 Ge3 O10 C26 116.3(12) . . . . no
O12 Ge3 O11 C31 3.8(13) . . . . no
O9 Ge3 O12 C32 132.7(14) . . . . no
O10 Ge3 O9 C25 -20.4(13) . . . . no
O11 Ge3 O12 C32 9.7(14) . . . . no
O12 Ge3 O9 C25 106.4(13) . . . . no
O10 Ge3 O11 C31 127.8(13) . . . . no
O12 Ge3 O10 C26 -133.4(12) . . . . no
O9 Ge3 O11 C31 -125.5(13) . . . . no
O11 Ge3 O9 C25 -140.5(12) . . . . no
Ge4 O13 C37 C38 32(3) . . . . no
Ge4 O13 C37 C40 -88(3) . . . . no
Ge4 O13 C37 C39 151.9(19) . . . . no
Ge4 O14 C38 C42 143(3) . . . . no
Ge4 O14 C38 C37 30(3) . . . . no
Ge4 O14 C38 C41 -93(3) . . . . no
Ge4 O15 C43 C46 153.3(19) . . . . no
Ge4 O15 C43 C44 30(3) . . . . no
Ge4 O15 C43 C45 -90(2) . . . . no
Ge4 O16 C44 C43 29(3) . . . . no
Ge4 O16 C44 C47 148(2) . . . . no
Ge4 O16 C44 C48 -94(3) . . . . no
Ge1 O1 C1 C4 -160.0(16) . . . . no
Ge1 O1 C1 C3 89.8(17) . . . . no
Ge1 O1 C1 C2 -22(2) . . . . no
Ge1 O2 C2 C6 94.0(16) . . . . no
Ge1 O2 C2 C5 -155.5(15) . . . . no
Ge1 O2 C2 C1 -19(2) . . . . no
Ge1 O3 C7 C10 -95.7(15) . . . . no
Ge1 O3 C7 C9 149.3(14) . . . . no
Ge1 O3 C7 C8 20.2(18) . . . . no
Ge1 O4 C8 C7 32.4(16) . . . . no
Ge1 O4 C8 C12 155.8(12) . . . . no
Ge1 O4 C8 C11 -86.6(15) . . . . no
C38 C37 C39 F74 -64(3) . . . . no
C39 C37 C40 F78 59(3) . . . . no
C38 C37 C39 F73 59(4) . . . . no
O13 C37 C40 F77 61(4) . . . . no
O13 C37 C40 F78 -55(3) . . . . no
C38 C37 C40 F76 79(4) . . . . no
C38 C37 C40 F77 -56(4) . . . . no
C38 C37 C40 F78 -172(3) . . . . no
C39 C37 C40 F76 -51(4) . . . . no
C39 C37 C40 F77 174(3) . . . . no
O13 C37 C39 F74 -178(3) . . . . no
O13 C37 C39 F75 66(3) . . . . no
C39 C37 C38 C41 -36(4) . . . . no
C39 C37 C38 C42 94(3) . . . . no
C38 C37 C39 F75 -179(3) . . . . no
O13 C37 C38 O14 -41(3) . . . . no
O13 C37 C38 C41 77(4) . . . . no
O13 C37 C38 C42 -154(3) . . . . no
C39 C37 C38 O14 -153(3) . . . . no
O13 C37 C40 F76 -164(3) . . . . no
C40 C37 C38 C42 -35(4) . . . . no
C40 C37 C38 O14 78(3) . . . . no
C40 C37 C38 C41 -165(3) . . . . no
O13 C37 C39 F73 -56(4) . . . . no
C40 C37 C39 F75 -51(3) . . . . no
C40 C37 C39 F73 -173(3) . . . . no
C40 C37 C39 F74 65(4) . . . . no
O14 C38 C41 F81 67(3) . . . . no
O14 C38 C41 F80 -169(3) . . . . no
C37 C38 C41 F79 -170(3) . . . . no
C41 C38 C42 F83 -44(4) . . . . no
C41 C38 C42 F84 -170(4) . . . . no
C37 C38 C42 F83 -174(3) . . . . no
O14 C38 C41 F79 -53(4) . . . . no
C42 C38 C41 F80 -52(4) . . . . no
C42 C38 C41 F81 -176(3) . . . . no
O14 C38 C42 F82 173(4) . . . . no
O14 C38 C42 F83 73(3) . . . . no
O14 C38 C42 F84 -52(5) . . . . no
C37 C38 C42 F82 -74(4) . . . . no
C37 C38 C41 F81 -50(4) . . . . no
C37 C38 C42 F84 61(5) . . . . no
C41 C38 C42 F82 56(5) . . . . no
C37 C38 C41 F80 74(4) . . . . no
C42 C38 C41 F79 64(5) . . . . no
C46 C43 C45 F86 -56(4) . . . . no
C46 C43 C45 F85 58(4) . . . . no
C44 C43 C45 F86 77(4) . . . . no
C46 C43 C45 F87 175(3) . . . . no
C46 C43 C44 O16 -153(3) . . . . no
C46 C43 C44 C47 90(4) . . . . no
C46 C43 C44 C48 -36(4) . . . . no
O15 C43 C45 F85 -52(4) . . . . no
O15 C43 C45 F86 -166(3) . . . . no
O15 C43 C45 F87 65(3) . . . . no
C44 C43 C45 F85 -170(4) . . . . no
C45 C43 C46 F88 -164(3) . . . . no
C44 C43 C45 F87 -53(4) . . . . no
C45 C43 C46 F90 -49(3) . . . . no
O15 C43 C46 F89 -178(3) . . . . no
O15 C43 C44 O16 -40(3) . . . . no
O15 C43 C44 C47 -157(3) . . . . no
O15 C43 C44 C48 77(3) . . . . no
C45 C43 C44 O16 78(3) . . . . no
C45 C43 C44 C47 -39(4) . . . . no
C45 C43 C44 C48 -165(3) . . . . no
O15 C43 C46 F88 -50(3) . . . . no
O15 C43 C46 F90 64(3) . . . . no
C44 C43 C46 F88 66(4) . . . . no
C44 C43 C46 F89 -61(4) . . . . no
C44 C43 C46 F90 -179(3) . . . . no
C45 C43 C46 F89 69(4) . . . . no
C47 C44 C48 F96 -177(3) . . . . no
C43 C44 C47 F92 -68(4) . . . . no
O16 C44 C47 F91 -57(4) . . . . no
O16 C44 C47 F92 175(3) . . . . no
O16 C44 C47 F93 70(4) . . . . no
C43 C44 C48 F94 -169(3) . . . . no
C43 C44 C47 F93 -173(3) . . . . no
C48 C44 C47 F91 -172(3) . . . . no
C43 C44 C47 F91 60(4) . . . . no
O16 C44 C48 F94 -51(4) . . . . no
O16 C44 C48 F95 -172(3) . . . . no
O16 C44 C48 F96 67(3) . . . . no
C47 C44 C48 F94 65(4) . . . . no
C43 C44 C48 F95 70(4) . . . . no
C43 C44 C48 F96 -51(4) . . . . no
C47 C44 C48 F95 -56(4) . . . . no
C48 C44 C47 F93 -45(4) . . . . no
C48 C44 C47 F92 61(4) . . . . no
O1 C1 C3 F3 63(3) . . . . no
O1 C1 C3 F1 -69(3) . . . . no
O1 C1 C3 F2 175(2) . . . . no
C2 C1 C3 F1 47(3) . . . . no
C2 C1 C3 F2 -69(3) . . . . no
C3 C1 C4 F6 166(2) . . . . no
C4 C1 C2 C6 44(3) . . . . no
O1 C1 C2 O2 27(3) . . . . no
O1 C1 C2 C5 154(2) . . . . no
O1 C1 C2 C6 -83(2) . . . . no
C3 C1 C2 O2 -81(2) . . . . no
C3 C1 C2 C5 46(3) . . . . no
C3 C1 C2 C6 169.1(17) . . . . no
C4 C1 C2 O2 154(2) . . . . no
C4 C1 C2 C5 -79(3) . . . . no
C2 C1 C4 F5 50(3) . . . . no
C2 C1 C4 F6 -69(3) . . . . no
C3 C1 C4 F4 49(3) . . . . no
C3 C1 C4 F5 -75(3) . . . . no
O1 C1 C4 F4 -56(3) . . . . no
O1 C1 C4 F5 180(2) . . . . no
O1 C1 C4 F6 61(3) . . . . no
C2 C1 C3 F3 179(3) . . . . no
C4 C1 C3 F1 -178(2) . . . . no
C4 C1 C3 F2 67(3) . . . . no
C4 C1 C3 F3 -45(3) . . . . no
C2 C1 C4 F4 174(2) . . . . no
C5 C2 C6 F12 55(3) . . . . no
O2 C2 C5 F8 -65(3) . . . . no
C5 C2 C6 F11 -175.4(19) . . . . no
C1 C2 C6 F10 164(2) . . . . no
C1 C2 C6 F11 50(2) . . . . no
C1 C2 C6 F12 -80(3) . . . . no
C5 C2 C6 F10 -62(2) . . . . no
C6 C2 C5 F7 165.7(19) . . . . no
O2 C2 C5 F7 58(2) . . . . no
C6 C2 C5 F9 -76(2) . . . . no
O2 C2 C5 F9 175.5(19) . . . . no
C1 C2 C5 F7 -71(3) . . . . no
C1 C2 C5 F8 167(2) . . . . no
C1 C2 C5 F9 47(3) . . . . no
O2 C2 C6 F10 49(2) . . . . no
C6 C2 C5 F8 44(3) . . . . no
O2 C2 C6 F12 165(2) . . . . no
O2 C2 C6 F11 -65(2) . . . . no
Ge2 O5 C13 C16 -84.8(17) . . . . no
Ge2 O5 C13 C14 34.8(18) . . . . no
Ge2 O5 C13 C15 157.5(15) . . . . no
Ge2 O6 C14 C18 158.6(14) . . . . no
Ge2 O6 C14 C13 36.9(18) . . . . no
Ge2 O6 C14 C17 -82.4(17) . . . . no
C8 C7 C9 F14 -172.4(16) . . . . no
O3 C7 C8 O4 -34(2) . . . . no
O3 C7 C8 C11 84.0(19) . . . . no
O3 C7 C8 C12 -152.7(16) . . . . no
C9 C7 C8 O4 -158.0(16) . . . . no
C9 C7 C8 C11 -40(2) . . . . no
C9 C7 C8 C12 83(2) . . . . no
C10 C7 C8 O4 77.1(18) . . . . no
C10 C7 C8 C11 -164.9(16) . . . . no
C10 C7 C8 C12 -42(2) . . . . no
O3 C7 C9 F13 -172.7(19) . . . . no
O3 C7 C9 F14 64(2) . . . . no
O3 C7 C9 F15 -52(2) . . . . no
C8 C7 C9 F13 -50(3) . . . . no
O3 C7 C10 F18 -165(2) . . . . no
C8 C7 C9 F15 71(2) . . . . no
C10 C7 C9 F13 76(2) . . . . no
C10 C7 C9 F14 -47(2) . . . . no
C10 C7 C9 F15 -162.9(19) . . . . no
O3 C7 C10 F16 65(2) . . . . no
O3 C7 C10 F17 -49(2) . . . . no
Ge2 O7 C19 C22 -92.0(16) . . . . no
C8 C7 C10 F16 -49(2) . . . . no
C8 C7 C10 F17 -162.8(17) . . . . no
C8 C7 C10 F18 80(2) . . . . no
C9 C7 C10 F16 -179.6(18) . . . . no
C9 C7 C10 F17 67(2) . . . . no
C9 C7 C10 F18 -50(3) . . . . no
Ge2 O7 C19 C21 156.9(14) . . . . no
Ge2 O7 C19 C20 32.4(16) . . . . no
O4 C8 C11 F20 -166.0(19) . . . . no
C11 C8 C12 F24 -50(2) . . . . no
C7 C8 C11 F20 77(2) . . . . no
O4 C8 C11 F21 64(2) . . . . no
C7 C8 C11 F19 -166.6(16) . . . . no
O4 C8 C11 F19 -49(2) . . . . no
Ge2 O8 C20 C19 31.7(16) . . . . no
Ge2 O8 C20 C23 -91.9(16) . . . . no
Ge2 O8 C20 C24 156.7(14) . . . . no
O4 C8 C12 F22 -50(2) . . . . no
O4 C8 C12 F23 -173.1(16) . . . . no
O4 C8 C12 F24 67.2(19) . . . . no
C7 C8 C12 F22 69(2) . . . . no
C7 C8 C12 F23 -54(2) . . . . no
C7 C8 C12 F24 -173.9(16) . . . . no
C11 C8 C12 F22 -166.8(19) . . . . no
C11 C8 C12 F23 70(2) . . . . no
C12 C8 C11 F21 -179.9(18) . . . . no
C7 C8 C11 F21 -53(2) . . . . no
C12 C8 C11 F19 67(2) . . . . no
C12 C8 C11 F20 -50(3) . . . . no
Ge3 O9 C25 C27 156.6(12) . . . . no
Ge3 O9 C25 C28 -84.4(16) . . . . no
Ge3 O9 C25 C26 34.9(17) . . . . no
Ge3 O10 C26 C25 22.7(18) . . . . no
Ge3 O10 C26 C29 -96.1(16) . . . . no
Ge3 O10 C26 C30 149.9(15) . . . . no
Ge3 O11 C31 C34 -153.8(15) . . . . no
Ge3 O11 C31 C32 -16(2) . . . . no
Ge3 O11 C31 C33 94.4(15) . . . . no
Ge3 O12 C32 C35 -165.4(17) . . . . no
Ge3 O12 C32 C36 88.6(16) . . . . no
Ge3 O12 C32 C31 -20(2) . . . . no
C15 C13 C16 F28 -58(2) . . . . no
C15 C13 C16 F29 177.5(18) . . . . no
C15 C13 C16 F30 60(2) . . . . no
O5 C13 C16 F30 -53(2) . . . . no
C14 C13 C16 F28 76(2) . . . . no
C14 C13 C16 F29 -49(2) . . . . no
C14 C13 C16 F30 -167.2(16) . . . . no
O5 C13 C14 O6 -45.1(19) . . . . no
O5 C13 C14 C17 73.1(18) . . . . no
O5 C13 C14 C18 -156.3(16) . . . . no
C15 C13 C14 O6 -157.9(16) . . . . no
C15 C13 C14 C17 -40(2) . . . . no
C15 C13 C14 C18 91(2) . . . . no
C16 C13 C14 O6 72.0(18) . . . . no
C16 C13 C14 C17 -169.8(16) . . . . no
C16 C13 C14 C18 -39(2) . . . . no
O5 C13 C15 F25 -49(2) . . . . no
O5 C13 C15 F26 -171(2) . . . . no
O5 C13 C15 F27 73(2) . . . . no
C14 C13 C15 F25 64(2) . . . . no
C14 C13 C15 F26 -58(3) . . . . no
C14 C13 C15 F27 -173.6(16) . . . . no
C16 C13 C15 F25 -165.2(19) . . . . no
C16 C13 C15 F26 73(3) . . . . no
C16 C13 C15 F27 -43(2) . . . . no
O5 C13 C16 F28 -169.9(16) . . . . no
O5 C13 C16 F29 65(2) . . . . no
C18 C14 C17 F32 -58(2) . . . . no
C18 C14 C17 F33 176.2(18) . . . . no
O6 C14 C18 F34 75(2) . . . . no
O6 C14 C18 F35 -47(2) . . . . no
O6 C14 C18 F36 -171(2) . . . . no
C13 C14 C18 F34 -173.7(16) . . . . no
C13 C14 C18 F35 65(2) . . . . no
C13 C14 C18 F36 -59(3) . . . . no
O6 C14 C17 F31 -52(2) . . . . no
O6 C14 C17 F32 -170.7(17) . . . . no
O6 C14 C17 F33 63(2) . . . . no
C13 C14 C17 F31 -166.1(16) . . . . no
C13 C14 C17 F32 75(2) . . . . no
C13 C14 C17 F33 -51(2) . . . . no
C18 C14 C17 F31 61(2) . . . . no
C17 C14 C18 F36 72(2) . . . . no
C17 C14 C18 F34 -43(2) . . . . no
C17 C14 C18 F35 -164.9(18) . . . . no
C22 C19 C20 O8 75.5(18) . . . . no
O7 C19 C21 F38 -172.0(19) . . . . no
O7 C19 C21 F39 49(3) . . . . no
C20 C19 C21 F37 60(2) . . . . no
C20 C19 C21 F38 -55(3) . . . . no
C22 C19 C20 C23 -167.6(17) . . . . no
C22 C19 C20 C24 -43(2) . . . . no
O7 C19 C21 F37 -56.5(19) . . . . no
O7 C19 C20 O8 -41.4(18) . . . . no
O7 C19 C20 C23 75.6(18) . . . . no
O7 C19 C20 C24 -159.8(16) . . . . no
C21 C19 C20 O8 -158.1(16) . . . . no
C21 C19 C20 C23 -41(2) . . . . no
C21 C19 C20 C24 83(2) . . . . no
C20 C19 C22 F41 -53(2) . . . . no
C20 C19 C22 F42 -167.6(15) . . . . no
C21 C19 C22 F40 -65(3) . . . . no
C21 C19 C22 F41 174.8(19) . . . . no
C21 C19 C22 F42 60(2) . . . . no
O7 C19 C22 F41 64(2) . . . . no
O7 C19 C22 F42 -51(2) . . . . no
C20 C19 C21 F39 166(2) . . . . no
C22 C19 C21 F37 -167.9(17) . . . . no
C22 C19 C21 F38 77(2) . . . . no
C22 C19 C21 F39 -62(3) . . . . no
O7 C19 C22 F40 -175.7(19) . . . . no
C20 C19 C22 F40 68(2) . . . . no
C23 C20 C24 F47 -168.0(17) . . . . no
C23 C20 C24 F48 75(2) . . . . no
O8 C20 C24 F48 -172.9(19) . . . . no
C19 C20 C24 F46 164(2) . . . . no
C19 C20 C24 F47 61.9(19) . . . . no
C19 C20 C24 F48 -55(3) . . . . no
C23 C20 C24 F46 -67(3) . . . . no
O8 C20 C23 F43 65(2) . . . . no
O8 C20 C23 F44 -51(2) . . . . no
O8 C20 C23 F45 -175(2) . . . . no
C19 C20 C23 F43 -52(2) . . . . no
C19 C20 C23 F44 -167.9(15) . . . . no
C19 C20 C23 F45 69(3) . . . . no
C24 C20 C23 F43 178.0(19) . . . . no
C24 C20 C23 F44 61.6(19) . . . . no
C24 C20 C23 F45 -62(3) . . . . no
O8 C20 C24 F46 46(3) . . . . no
O8 C20 C24 F47 -56.0(19) . . . . no
O9 C25 C26 O10 -38(2) . . . . no
O9 C25 C26 C29 75.9(19) . . . . no
O9 C25 C26 C30 -158.7(17) . . . . no
C27 C25 C26 O10 -154.5(16) . . . . no
C27 C25 C26 C29 -41(2) . . . . no
C27 C25 C26 C30 85(2) . . . . no
C28 C25 C26 O10 82.0(19) . . . . no
C28 C25 C26 C29 -164.5(17) . . . . no
C28 C25 C26 C30 -39(2) . . . . no
O9 C25 C27 F49 -49(2) . . . . no
O9 C25 C27 F50 -172.0(16) . . . . no
O9 C25 C27 F51 68(2) . . . . no
C26 C25 C27 F49 68(2) . . . . no
C26 C25 C27 F50 -55(2) . . . . no
C26 C25 C27 F51 -175.3(17) . . . . no
C28 C25 C27 F49 -168.8(19) . . . . no
C28 C25 C27 F50 68(2) . . . . no
C28 C25 C27 F51 -52(2) . . . . no
O9 C25 C28 F52 -49(2) . . . . no
O9 C25 C28 F53 -166.5(19) . . . . no
O9 C25 C28 F54 64(2) . . . . no
C26 C25 C28 F52 -165.6(16) . . . . no
C26 C25 C28 F53 77(2) . . . . no
C26 C25 C28 F54 -53(2) . . . . no
C27 C25 C28 F52 69(2) . . . . no
C27 C25 C28 F53 -49(3) . . . . no
C27 C25 C28 F54 -178.9(17) . . . . no
O10 C26 C29 F55 -47(2) . . . . no
O10 C26 C29 F56 -165.8(19) . . . . no
O10 C26 C29 F57 67(2) . . . . no
C25 C26 C29 F55 -163.2(18) . . . . no
C25 C26 C29 F56 78(2) . . . . no
C25 C26 C29 F57 -49(2) . . . . no
C30 C26 C29 F55 66(2) . . . . no
C30 C26 C29 F56 -52(3) . . . . no
C30 C26 C29 F57 -179.1(18) . . . . no
O10 C26 C30 F58 63(2) . . . . no
O10 C26 C30 F59 -55(2) . . . . no
O10 C26 C30 F60 -172.0(19) . . . . no
C25 C26 C30 F58 -175.7(17) . . . . no
C25 C26 C30 F59 67(2) . . . . no
C25 C26 C30 F60 -50(3) . . . . no
C29 C26 C30 F58 -48(2) . . . . no
C29 C26 C30 F59 -165.8(19) . . . . no
C29 C26 C30 F60 77(2) . . . . no
O11 C31 C32 O12 23(3) . . . . no
O11 C31 C32 C35 161(2) . . . . no
O11 C31 C32 C36 -81(2) . . . . no
C33 C31 C32 O12 -86(2) . . . . no
C33 C31 C32 C35 51(3) . . . . no
C33 C31 C32 C36 169.8(16) . . . . no
C34 C31 C32 O12 152(2) . . . . no
C34 C31 C32 C35 -71(4) . . . . no
C34 C31 C32 C36 48(3) . . . . no
O11 C31 C33 F61 166(2) . . . . no
O11 C31 C33 F62 52(2) . . . . no
O11 C31 C33 F63 -65(2) . . . . no
C32 C31 C33 F61 -77(2) . . . . no
C32 C31 C33 F62 168.7(19) . . . . no
C32 C31 C33 F63 52(2) . . . . no
C34 C31 C33 F61 56(3) . . . . no
C34 C31 C33 F62 -58(2) . . . . no
C34 C31 C33 F63 -175.4(18) . . . . no
O11 C31 C34 F64 57(2) . . . . no
O11 C31 C34 F65 -64(3) . . . . no
O11 C31 C34 F66 176.5(18) . . . . no
C32 C31 C34 F64 -75(3) . . . . no
C32 C31 C34 F65 164(2) . . . . no
C32 C31 C34 F66 45(3) . . . . no
C33 C31 C34 F64 165(2) . . . . no
C33 C31 C34 F65 44(3) . . . . no
C33 C31 C34 F66 -75(2) . . . . no
O12 C32 C35 F67 177(2) . . . . no
O12 C32 C35 F68 64(2) . . . . no
O12 C32 C35 F69 -49(3) . . . . no
C31 C32 C35 F67 40(4) . . . . no
C31 C32 C35 F68 -73(3) . . . . no
C31 C32 C35 F69 174(2) . . . . no
C36 C32 C35 F67 -80(3) . . . . no
C36 C32 C35 F68 167(2) . . . . no
C36 C32 C35 F69 54(3) . . . . no
O12 C32 C36 F70 56(3) . . . . no
O12 C32 C36 F71 -68(2) . . . . no
O12 C32 C36 F72 179(2) . . . . no
C31 C32 C36 F70 169(2) . . . . no
C31 C32 C36 F71 45(3) . . . . no
C31 C32 C36 F72 -68(3) . . . . no
C35 C32 C36 F70 -56(3) . . . . no
C35 C32 C36 F71 -180(2) . . . . no
C35 C32 C36 F72 68(3) . . . . no

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

