# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_FroTo2_0m
_database_code_depnum_ccdc_archive 'CCDC 2492264'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;Technical University Munich
Germany
;
_audit_update_record             
;
2025-09-29 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
''
''
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        '1 Me2NHCO'
_chemical_name_common            ?
_chemical_formula_sum            'C15 H7 F24 N O5 Si'
_chemical_formula_moiety         ?
_chemical_formula_weight         765.31
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.7034(3)
_cell_length_b                   7.8823(4)
_cell_length_c                   19.5828(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.096(2)
_cell_angle_gamma                90
_cell_volume                     1188.28(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9766
_cell_measurement_theta_min      2.584
_cell_measurement_theta_max      25.7315
_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7171
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;Diffractometer operator:      S. Stigler
scanspeed      8s per frame
dx                  40 mm

2405 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         "'IMS microsource'"
_diffrn_radiation_monochromator  "'Helios optic'"
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 "'CMOS plate'"
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_device       "'κ-geometry diffractometer'"
_diffrn_measurement_device_type  "'Bruker Photon CMOS'"
_diffrn_measurement_method       "'phi- and omega-rotation'"
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            41117
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         25.762
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4552
_reflns_number_gt                4442
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.995
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2022.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+0.9041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4552
_refine_ls_number_parameters     417
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_abs_structure_details 
;
 Flack x determined using 2167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.50668(10) 0.31253(11) 0.50242(5) 0.01176(18) Uani 1 1 d . . . . .
F1 F 0.7545(3) -0.0094(3) 0.37497(12) 0.0232(5) Uani 1 1 d . . . . .
F2 F 0.4998(3) -0.0844(3) 0.34220(12) 0.0235(5) Uani 1 1 d . . . . .
F3 F 0.6498(3) 0.0760(3) 0.27711(11) 0.0264(5) Uani 1 1 d . . . . .
F4 F 0.2720(2) 0.3686(3) 0.36852(10) 0.0178(4) Uani 1 1 d . . . . .
F5 F 0.2467(3) 0.1050(3) 0.34509(11) 0.0204(4) Uani 1 1 d . . . . .
F6 F 0.3601(3) 0.2709(3) 0.27205(10) 0.0219(4) Uani 1 1 d . . . . .
F7 F 0.8765(3) 0.2218(3) 0.44720(11) 0.0198(4) Uani 1 1 d . . . . .
F8 F 0.9225(3) 0.2703(3) 0.34003(11) 0.0227(5) Uani 1 1 d . . . . .
F9 F 0.9372(3) 0.4717(3) 0.41468(11) 0.0218(4) Uani 1 1 d . . . . .
F10 F 0.6693(3) 0.4274(3) 0.26409(10) 0.0225(5) Uani 1 1 d . . . . .
F11 F 0.7506(3) 0.6290(3) 0.33230(11) 0.0233(5) Uani 1 1 d . . . . .
F12 F 0.4812(3) 0.5716(3) 0.31924(10) 0.0188(4) Uani 1 1 d . . . . .
F13 F 0.9399(3) 0.1600(3) 0.60856(12) 0.0289(5) Uani 1 1 d . . . . .
F14 F 0.9307(3) 0.3842(3) 0.66941(11) 0.0320(6) Uani 1 1 d . . . . .
F15 F 0.8406(3) 0.1488(3) 0.71045(11) 0.0317(6) Uani 1 1 d . . . . .
F16 F 0.5783(3) 0.3747(3) 0.73631(11) 0.0321(6) Uani 1 1 d . . . . .
F17 F 0.4147(3) 0.4568(3) 0.64998(11) 0.0256(5) Uani 1 1 d . . . . .
F18 F 0.6667(3) 0.5637(3) 0.66591(12) 0.0312(5) Uani 1 1 d . . . . .
F19 F 0.7331(3) -0.1151(3) 0.63313(11) 0.0253(5) Uani 1 1 d . . . . .
F20 F 0.7298(3) -0.0015(3) 0.53270(11) 0.0215(4) Uani 1 1 d . . . . .
F21 F 0.5202(3) -0.1590(3) 0.56092(11) 0.0256(5) Uani 1 1 d . . . . .
F22 F 0.3286(3) -0.0790(3) 0.65449(12) 0.0300(5) Uani 1 1 d . . . . .
F23 F 0.3069(3) 0.1759(3) 0.68968(11) 0.0270(5) Uani 1 1 d . . . . .
F24 F 0.5191(3) 0.0193(3) 0.72730(11) 0.0300(5) Uani 1 1 d . . . . .
O1 O 0.3304(3) 0.4428(3) 0.51178(12) 0.0149(5) Uani 1 1 d . . . . .
O2 O 0.4929(3) 0.1613(3) 0.44154(11) 0.0125(5) Uani 1 1 d . . . . .
O3 O 0.5992(3) 0.4467(3) 0.44310(11) 0.0124(5) Uani 1 1 d . . . . .
O4 O 0.6699(3) 0.3528(3) 0.55978(12) 0.0156(5) Uani 1 1 d . . . . .
O5 O 0.4198(3) 0.1699(3) 0.55895(12) 0.0142(5) Uani 1 1 d . . . . .
N1 N 0.1749(4) 0.6837(4) 0.50533(15) 0.0169(6) Uani 1 1 d . . . . .
C1 C 0.3018(4) 0.5915(4) 0.48551(18) 0.0163(7) Uani 1 1 d . . . . .
H1 H 0.375127 0.633039 0.451303 0.020 Uiso 1 1 calc R U . . .
C2 C 0.1435(5) 0.8518(5) 0.4759(2) 0.0269(8) Uani 1 1 d . . . . .
H2A H 0.154709 0.937760 0.511952 0.040 Uiso 1 1 calc R U . . .
H2B H 0.026035 0.856145 0.454960 0.040 Uiso 1 1 calc R U . . .
H2C H 0.228595 0.874334 0.441022 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0589(5) 0.6287(5) 0.5589(2) 0.0266(9) Uani 1 1 d . . . . .
H3A H 0.061800 0.712293 0.596016 0.040 Uiso 1 1 calc R U . . .
H3B H 0.097510 0.518342 0.576864 0.040 Uiso 1 1 calc R U . . .
H3C H -0.059905 0.618775 0.539745 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5322(4) 0.2045(4) 0.37503(17) 0.0132(6) Uani 1 1 d . . . . .
C5 C 0.6535(4) 0.3709(4) 0.38345(17) 0.0122(6) Uani 1 1 d . . . . .
C6 C 0.6582(5) 0.2784(4) 0.62460(17) 0.0160(7) Uani 1 1 d . . . . .
C7 C 0.5325(5) 0.1179(4) 0.61155(17) 0.0156(7) Uani 1 1 d . . . . .
C8 C 0.6113(4) 0.0454(5) 0.34170(18) 0.0175(7) Uani 1 1 d . . . . .
C9 C 0.3505(4) 0.2386(4) 0.33854(18) 0.0154(7) Uani 1 1 d . . . . .
C10 C 0.8503(4) 0.3309(5) 0.39578(18) 0.0168(7) Uani 1 1 d . . . . .
C11 C 0.6386(4) 0.5014(5) 0.32368(17) 0.0167(7) Uani 1 1 d . . . . .
C12 C 0.8447(5) 0.2417(5) 0.65339(19) 0.0236(8) Uani 1 1 d . . . . .
C13 C 0.5769(5) 0.4198(5) 0.67035(18) 0.0223(8) Uani 1 1 d . . . . .
C14 C 0.6318(5) -0.0412(4) 0.58496(18) 0.0187(7) Uani 1 1 d . . . . .
C15 C 0.4214(5) 0.0590(5) 0.67230(18) 0.0212(8) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O4 1.685(2) . ?
Si1 O2 1.686(2) . ?
Si1 O1 1.718(2) . ?
Si1 O5 1.730(2) . ?
Si1 O3 1.743(2) . ?
F1 C8 1.332(4) . ?
F2 C8 1.336(4) . ?
F3 C8 1.332(4) . ?
F4 C9 1.337(4) . ?
F5 C9 1.332(4) . ?
F6 C9 1.331(4) . ?
F7 C10 1.334(4) . ?
F8 C10 1.332(4) . ?
F9 C10 1.341(4) . ?
F10 C11 1.334(4) . ?
F11 C11 1.332(4) . ?
F12 C11 1.332(4) . ?
F13 C12 1.331(5) . ?
F14 C12 1.336(4) . ?
F15 C12 1.337(4) . ?
F16 C13 1.340(4) . ?
F17 C13 1.330(5) . ?
F18 C13 1.333(4) . ?
F19 C14 1.336(4) . ?
F20 C14 1.331(4) . ?
F21 C14 1.339(4) . ?
F22 C15 1.341(4) . ?
F23 C15 1.328(4) . ?
F24 C15 1.328(4) . ?
O1 C1 1.296(4) . ?
O2 C4 1.390(4) . ?
O3 C5 1.390(4) . ?
O4 C6 1.404(4) . ?
O5 C7 1.384(4) . ?
N1 C1 1.289(5) . ?
N1 C2 1.462(5) . ?
N1 C3 1.469(5) . ?
C1 H1 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C8 1.549(5) . ?
C4 C9 1.571(4) . ?
C4 C5 1.615(4) . ?
C5 C10 1.559(4) . ?
C5 C11 1.560(4) . ?
C6 C12 1.551(5) . ?
C6 C13 1.574(5) . ?
C6 C7 1.608(5) . ?
C7 C15 1.561(5) . ?
C7 C14 1.568(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Si1 O2 129.09(13) . . ?
O4 Si1 O1 112.93(12) . . ?
O2 Si1 O1 117.94(12) . . ?
O4 Si1 O5 89.57(12) . . ?
O2 Si1 O5 88.70(12) . . ?
O1 Si1 O5 89.69(11) . . ?
O4 Si1 O3 90.96(11) . . ?
O2 Si1 O3 88.53(11) . . ?
O1 Si1 O3 93.00(11) . . ?
O5 Si1 O3 176.81(12) . . ?
C1 O1 Si1 128.5(2) . . ?
C4 O2 Si1 118.6(2) . . ?
C5 O3 Si1 116.2(2) . . ?
C6 O4 Si1 116.9(2) . . ?
C7 O5 Si1 115.0(2) . . ?
C1 N1 C2 120.6(3) . . ?
C1 N1 C3 122.5(3) . . ?
C2 N1 C3 116.9(3) . . ?
N1 C1 O1 120.7(3) . . ?
N1 C1 H1 119.7 . . ?
O1 C1 H1 119.7 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 C8 107.4(3) . . ?
O2 C4 C9 104.3(3) . . ?
C8 C4 C9 107.7(3) . . ?
O2 C4 C5 104.4(2) . . ?
C8 C4 C5 117.8(3) . . ?
C9 C4 C5 114.2(3) . . ?
O3 C5 C10 106.1(3) . . ?
O3 C5 C11 109.3(3) . . ?
C10 C5 C11 107.1(3) . . ?
O3 C5 C4 104.1(2) . . ?
C10 C5 C4 114.0(3) . . ?
C11 C5 C4 115.6(3) . . ?
O4 C6 C12 108.5(3) . . ?
O4 C6 C13 105.0(3) . . ?
C12 C6 C13 107.9(3) . . ?
O4 C6 C7 104.1(3) . . ?
C12 C6 C7 117.1(3) . . ?
C13 C6 C7 113.4(3) . . ?
O5 C7 C15 108.0(3) . . ?
O5 C7 C14 106.8(3) . . ?
C15 C7 C14 107.6(3) . . ?
O5 C7 C6 104.1(3) . . ?
C15 C7 C6 117.2(3) . . ?
C14 C7 C6 112.6(3) . . ?
F3 C8 F1 108.3(3) . . ?
F3 C8 F2 108.1(3) . . ?
F1 C8 F2 105.6(3) . . ?
F3 C8 C4 111.0(3) . . ?
F1 C8 C4 112.8(3) . . ?
F2 C8 C4 110.7(3) . . ?
F6 C9 F5 107.5(3) . . ?
F6 C9 F4 109.0(3) . . ?
F5 C9 F4 106.3(3) . . ?
F6 C9 C4 113.4(3) . . ?
F5 C9 C4 110.4(3) . . ?
F4 C9 C4 109.9(3) . . ?
F8 C10 F7 109.4(3) . . ?
F8 C10 F9 107.7(3) . . ?
F7 C10 F9 105.4(3) . . ?
F8 C10 C5 112.2(3) . . ?
F7 C10 C5 111.5(3) . . ?
F9 C10 C5 110.4(3) . . ?
F11 C11 F12 106.2(3) . . ?
F11 C11 F10 107.8(3) . . ?
F12 C11 F10 108.4(3) . . ?
F11 C11 C5 111.9(3) . . ?
F12 C11 C5 111.4(3) . . ?
F10 C11 C5 111.0(3) . . ?
F13 C12 F14 106.3(3) . . ?
F13 C12 F15 108.5(3) . . ?
F14 C12 F15 106.9(3) . . ?
F13 C12 C6 112.1(3) . . ?
F14 C12 C6 111.9(3) . . ?
F15 C12 C6 110.9(3) . . ?
F17 C13 F18 106.1(3) . . ?
F17 C13 F16 108.8(3) . . ?
F18 C13 F16 107.6(3) . . ?
F17 C13 C6 111.9(3) . . ?
F18 C13 C6 110.3(3) . . ?
F16 C13 C6 111.8(3) . . ?
F20 C14 F19 108.2(3) . . ?
F20 C14 F21 105.5(3) . . ?
F19 C14 F21 107.3(3) . . ?
F20 C14 C7 111.4(3) . . ?
F19 C14 C7 113.2(3) . . ?
F21 C14 C7 110.9(3) . . ?
F24 C15 F23 108.5(3) . . ?
F24 C15 F22 107.5(3) . . ?
F23 C15 F22 106.1(3) . . ?
F24 C15 C7 112.2(3) . . ?
F23 C15 C7 112.1(3) . . ?
F22 C15 C7 110.2(3) . . ?

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
O4 Si1 O1 C1 87.1(3) . . . . ?
O2 Si1 O1 C1 -95.1(3) . . . . ?
O5 Si1 O1 C1 176.5(3) . . . . ?
O3 Si1 O1 C1 -5.2(3) . . . . ?
O4 Si1 O2 C4 -97.9(2) . . . . ?
O1 Si1 O2 C4 84.8(2) . . . . ?
O5 Si1 O2 C4 173.7(2) . . . . ?
O3 Si1 O2 C4 -7.9(2) . . . . ?
O4 Si1 O3 C5 116.0(2) . . . . ?
O2 Si1 O3 C5 -13.0(2) . . . . ?
O1 Si1 O3 C5 -130.9(2) . . . . ?
O2 Si1 O4 C6 -94.4(3) . . . . ?
O1 Si1 O4 C6 83.0(2) . . . . ?
O5 Si1 O4 C6 -6.5(2) . . . . ?
O3 Si1 O4 C6 176.7(2) . . . . ?
O4 Si1 O5 C7 -16.5(2) . . . . ?
O2 Si1 O5 C7 112.6(2) . . . . ?
O1 Si1 O5 C7 -129.5(2) . . . . ?
C2 N1 C1 O1 179.7(3) . . . . ?
C3 N1 C1 O1 1.3(5) . . . . ?
Si1 O1 C1 N1 -169.9(3) . . . . ?
Si1 O2 C4 C8 148.1(2) . . . . ?
Si1 O2 C4 C9 -97.7(2) . . . . ?
Si1 O2 C4 C5 22.4(3) . . . . ?
Si1 O3 C5 C10 -94.7(3) . . . . ?
Si1 O3 C5 C11 150.1(2) . . . . ?
Si1 O3 C5 C4 26.0(3) . . . . ?
O2 C4 C5 O3 -28.6(3) . . . . ?
C8 C4 C5 O3 -147.5(3) . . . . ?
C9 C4 C5 O3 84.7(3) . . . . ?
O2 C4 C5 C10 86.6(3) . . . . ?
C8 C4 C5 C10 -32.3(4) . . . . ?
C9 C4 C5 C10 -160.1(3) . . . . ?
O2 C4 C5 C11 -148.5(3) . . . . ?
C8 C4 C5 C11 92.6(3) . . . . ?
C9 C4 C5 C11 -35.3(4) . . . . ?
Si1 O4 C6 C12 148.6(2) . . . . ?
Si1 O4 C6 C13 -96.2(3) . . . . ?
Si1 O4 C6 C7 23.2(3) . . . . ?
Si1 O5 C7 C15 155.8(2) . . . . ?
Si1 O5 C7 C14 -88.7(3) . . . . ?
Si1 O5 C7 C6 30.6(3) . . . . ?
O4 C6 C7 O5 -32.2(3) . . . . ?
C12 C6 C7 O5 -151.9(3) . . . . ?
C13 C6 C7 O5 81.3(3) . . . . ?
O4 C6 C7 C15 -151.3(3) . . . . ?
C12 C6 C7 C15 89.0(4) . . . . ?
C13 C6 C7 C15 -37.8(4) . . . . ?
O4 C6 C7 C14 83.1(3) . . . . ?
C12 C6 C7 C14 -36.6(4) . . . . ?
C13 C6 C7 C14 -163.4(3) . . . . ?
O2 C4 C8 F3 178.9(3) . . . . ?
C9 C4 C8 F3 67.1(3) . . . . ?
C5 C4 C8 F3 -63.8(4) . . . . ?
O2 C4 C8 F1 -59.3(4) . . . . ?
C9 C4 C8 F1 -171.2(3) . . . . ?
C5 C4 C8 F1 58.0(4) . . . . ?
O2 C4 C8 F2 58.8(3) . . . . ?
C9 C4 C8 F2 -53.0(3) . . . . ?
C5 C4 C8 F2 176.1(3) . . . . ?
O2 C4 C9 F6 -175.6(3) . . . . ?
C8 C4 C9 F6 -61.7(3) . . . . ?
C5 C4 C9 F6 71.1(3) . . . . ?
O2 C4 C9 F5 -54.9(3) . . . . ?
C8 C4 C9 F5 59.0(3) . . . . ?
C5 C4 C9 F5 -168.2(3) . . . . ?
O2 C4 C9 F4 62.2(3) . . . . ?
C8 C4 C9 F4 176.1(3) . . . . ?
C5 C4 C9 F4 -51.1(4) . . . . ?
O3 C5 C10 F8 -174.7(3) . . . . ?
C11 C5 C10 F8 -58.0(4) . . . . ?
C4 C5 C10 F8 71.2(4) . . . . ?
O3 C5 C10 F7 62.2(3) . . . . ?
C11 C5 C10 F7 178.9(3) . . . . ?
C4 C5 C10 F7 -51.8(4) . . . . ?
O3 C5 C10 F9 -54.6(3) . . . . ?
C11 C5 C10 F9 62.1(3) . . . . ?
C4 C5 C10 F9 -168.6(3) . . . . ?
O3 C5 C11 F11 67.1(3) . . . . ?
C10 C5 C11 F11 -47.5(3) . . . . ?
C4 C5 C11 F11 -175.8(3) . . . . ?
O3 C5 C11 F12 -51.6(4) . . . . ?
C10 C5 C11 F12 -166.2(3) . . . . ?
C4 C5 C11 F12 65.4(4) . . . . ?
O3 C5 C11 F10 -172.4(3) . . . . ?
C10 C5 C11 F10 73.0(3) . . . . ?
C4 C5 C11 F10 -55.3(4) . . . . ?
O4 C6 C12 F13 -49.7(4) . . . . ?
C13 C6 C12 F13 -162.9(3) . . . . ?
C7 C6 C12 F13 67.7(4) . . . . ?
O4 C6 C12 F14 69.7(4) . . . . ?
C13 C6 C12 F14 -43.6(4) . . . . ?
C7 C6 C12 F14 -173.0(3) . . . . ?
O4 C6 C12 F15 -171.0(3) . . . . ?
C13 C6 C12 F15 75.7(4) . . . . ?
C7 C6 C12 F15 -53.7(4) . . . . ?
O4 C6 C13 F17 65.7(4) . . . . ?
C12 C6 C13 F17 -178.7(3) . . . . ?
C7 C6 C13 F17 -47.3(4) . . . . ?
O4 C6 C13 F18 -52.2(4) . . . . ?
C12 C6 C13 F18 63.4(4) . . . . ?
C7 C6 C13 F18 -165.2(3) . . . . ?
O4 C6 C13 F16 -172.0(3) . . . . ?
C12 C6 C13 F16 -56.4(4) . . . . ?
C7 C6 C13 F16 75.1(4) . . . . ?
O5 C7 C14 F20 64.1(4) . . . . ?
C15 C7 C14 F20 179.8(3) . . . . ?
C6 C7 C14 F20 -49.5(4) . . . . ?
O5 C7 C14 F19 -173.7(3) . . . . ?
C15 C7 C14 F19 -58.0(4) . . . . ?
C6 C7 C14 F19 72.6(4) . . . . ?
O5 C7 C14 F21 -53.1(3) . . . . ?
C15 C7 C14 F21 62.6(3) . . . . ?
C6 C7 C14 F21 -166.7(3) . . . . ?
O5 C7 C15 F24 -175.0(3) . . . . ?
C14 C7 C15 F24 70.0(4) . . . . ?
C6 C7 C15 F24 -58.0(4) . . . . ?
O5 C7 C15 F23 -52.6(4) . . . . ?
C14 C7 C15 F23 -167.6(3) . . . . ?
C6 C7 C15 F23 64.3(4) . . . . ?
O5 C7 C15 F22 65.3(4) . . . . ?
C14 C7 C15 F22 -49.7(4) . . . . ?
C6 C7 C15 F22 -177.7(3) . . . . ?
_vrf_PLAT089_mo_FroTo2_0m        
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       5.49 Note  
RESPONSE: The data/parameter ratio is below the recommended threshold due to 
the poor quality of the crystal, which restricted the number of independent 
reflections that could be measured reliably. Despite this, the refinement 
proceeded smoothly, as all non-hydrogen atoms were located in the difference 
Fourier-map, bond lengths and angles are chemically reasonable, and the final 
R-factors are satisfactory. Given these considerations, the structure is 
considered reliable and suitable for publication. The low data/parameter ratio 
reflects experimental limitations rather than deficiencies in the refinement.
;
####################################################################### 
# 
# 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_FraDa315_0ma
_database_code_depnum_ccdc_archive 'CCDC 2492265'
loop_
_audit_author_name
_audit_author_address
'Sebastian Stigler'
;Technical University Munich
Germany
;
_audit_update_record             
;
2025-09-29 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
''
''
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        '2 Me2SO'
_chemical_name_common            ?
_chemical_formula_sum            'C16 H9 F24 Ge N O5 S'
_chemical_formula_moiety         ?
_chemical_formula_weight         855.89
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.9159(4)
_cell_length_b                   21.5040(7)
_cell_length_c                   11.1059(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.0560(10)
_cell_angle_gamma                90
_cell_volume                     2606.95(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9170
_cell_measurement_theta_min      2.615
_cell_measurement_theta_max      25.6595
_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.176
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;Diffractometer operator:      S. Stigler
scanspeed      5s per frame
dx                   45mm

1353 frames measured in 6 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         "'TXS rotating anode'"
_diffrn_radiation_monochromator  "'Helios optic'"
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           50.0
_diffrn_detector                 "'CMOS plate'"
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_device       "'κ-geometry diffractometer'"
_diffrn_measurement_device_type  "'Bruker Photon CMOS'"
_diffrn_measurement_method       "'phi- and omega-rotation'"
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            40316
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_theta_min         2.615
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4598
_reflns_number_gt                4491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²+1.5568P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4598
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0455
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.36794(2) 0.58564(2) 0.63486(2) 0.00938(5) Uani 1 1 d . . . . .
S1 S 0.36063(3) 0.60117(2) 0.36457(3) 0.01236(8) Uani 1 1 d . . . . .
F1 F 0.12042(7) 0.51585(4) 0.55367(7) 0.01815(17) Uani 1 1 d . . . . .
F2 F 0.00226(8) 0.58856(4) 0.61184(8) 0.0241(2) Uani 1 1 d . . . . .
F3 F -0.02039(8) 0.49700(4) 0.68650(8) 0.02280(19) Uani 1 1 d . . . . .
F4 F 0.00866(8) 0.62772(4) 0.82324(8) 0.0279(2) Uani 1 1 d . . . . .
F5 F 0.01649(9) 0.53934(5) 0.91236(8) 0.0301(2) Uani 1 1 d . . . . .
F6 F 0.15651(9) 0.60826(5) 0.94207(8) 0.0275(2) Uani 1 1 d . . . . .
F7 F 0.16630(8) 0.41700(4) 0.66337(8) 0.02059(19) Uani 1 1 d . . . . .
F8 F 0.11007(9) 0.42570(4) 0.84837(8) 0.0259(2) Uani 1 1 d . . . . .
F9 F 0.28978(9) 0.39168(4) 0.80355(9) 0.0275(2) Uani 1 1 d . . . . .
F10 F 0.24897(9) 0.49694(4) 0.99602(7) 0.0255(2) Uani 1 1 d . . . . .
F11 F 0.36791(8) 0.56552(4) 0.91368(7) 0.02001(18) Uani 1 1 d . . . . .
F12 F 0.41688(8) 0.46952(4) 0.91046(8) 0.02456(19) Uani 1 1 d . . . . .
F13 F 0.60523(7) 0.61625(4) 0.47038(7) 0.01883(18) Uani 1 1 d . . . . .
F14 F 0.73449(8) 0.57586(4) 0.59103(8) 0.02190(19) Uani 1 1 d . . . . .
F15 F 0.75231(8) 0.67237(4) 0.54401(8) 0.02317(19) Uani 1 1 d . . . . .
F16 F 0.74830(8) 0.60941(4) 0.80396(8) 0.0259(2) Uani 1 1 d . . . . .
F17 F 0.73118(8) 0.70832(4) 0.78094(8) 0.0273(2) Uani 1 1 d . . . . .
F18 F 0.60353(8) 0.65750(4) 0.89140(8) 0.02366(19) Uani 1 1 d . . . . .
F19 F 0.55465(8) 0.73036(4) 0.44974(8) 0.02313(19) Uani 1 1 d . . . . .
F20 F 0.62935(9) 0.77902(4) 0.60292(8) 0.0268(2) Uani 1 1 d . . . . .
F21 F 0.44306(9) 0.79422(4) 0.54690(9) 0.0283(2) Uani 1 1 d . . . . .
F22 F 0.33030(8) 0.76301(4) 0.73090(8) 0.02425(19) Uani 1 1 d . . . . .
F23 F 0.38839(8) 0.68574(4) 0.83652(7) 0.01872(18) Uani 1 1 d . . . . .
F24 F 0.50640(9) 0.76633(4) 0.81745(8) 0.02439(19) Uani 1 1 d . . . . .
O1 O 0.35260(9) 0.55777(4) 0.48084(8) 0.01294(19) Uani 1 1 d . . . . .
O2 O 0.22396(8) 0.60576(4) 0.70363(8) 0.01285(19) Uani 1 1 d . . . . .
O3 O 0.34623(8) 0.50615(4) 0.69120(8) 0.01219(19) Uani 1 1 d . . . . .
O4 O 0.51887(9) 0.58997(4) 0.70018(9) 0.01263(19) Uani 1 1 d . . . . .
O5 O 0.38967(8) 0.66751(4) 0.58713(8) 0.01296(19) Uani 1 1 d . . . . .
N1 N 0.40077(14) 0.67863(7) 0.15394(14) 0.0335(3) Uani 1 1 d . . . . .
C1 C 0.21472(14) 0.63834(7) 0.36250(14) 0.0206(3) Uani 1 1 d . . . . .
H2 H 0.150421 0.607364 0.376379 0.031 Uiso 1 1 calc R U . . .
H1 H 0.201885 0.658135 0.284010 0.031 Uiso 1 1 calc R U . . .
H3 H 0.211634 0.669963 0.425962 0.031 Uiso 1 1 calc R U . . .
C2 C 0.33636(14) 0.54353(7) 0.25286(13) 0.0193(3) Uani 1 1 d . . . . .
H4 H 0.404597 0.513915 0.253848 0.029 Uiso 1 1 calc R U . . .
H6 H 0.331449 0.563329 0.173524 0.029 Uiso 1 1 calc R U . . .
H5 H 0.259638 0.521492 0.269476 0.029 Uiso 1 1 calc R U . . .
C3 C 0.15748(12) 0.55620(6) 0.75069(12) 0.0138(3) Uani 1 1 d . . . . .
C4 C 0.25583(12) 0.50081(6) 0.77793(12) 0.0133(3) Uani 1 1 d . . . . .
C5 C 0.06285(13) 0.53864(7) 0.65003(13) 0.0168(3) Uani 1 1 d . . . . .
C6 C 0.08417(14) 0.58283(7) 0.85977(14) 0.0201(3) Uani 1 1 d . . . . .
C7 C 0.20411(14) 0.43289(7) 0.77284(13) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.32220(14) 0.50824(7) 0.90226(13) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.58529(12) 0.64412(6) 0.67719(12) 0.0138(3) Uani 1 1 d . . . . .
C10 C 0.48501(13) 0.69779(6) 0.64475(12) 0.0143(3) Uani 1 1 d . . . . .
C11 C 0.67151(13) 0.62752(7) 0.56877(13) 0.0169(3) Uani 1 1 d . . . . .
C12 C 0.66776(13) 0.65532(7) 0.79033(13) 0.0186(3) Uani 1 1 d . . . . .
C13 C 0.52948(14) 0.75107(7) 0.55949(13) 0.0192(3) Uani 1 1 d . . . . .
C14 C 0.42752(13) 0.72873(7) 0.75959(13) 0.0178(3) Uani 1 1 d . . . . .
C15 C 0.47482(15) 0.71473(7) 0.13626(13) 0.0225(3) Uani 1 1 d . . . . .
C16 C 0.56872(17) 0.76109(9) 0.11380(17) 0.0346(4) Uani 1 1 d . . . . .
H7 H 0.536008 0.793366 0.060396 0.052 Uiso 1 1 calc R U . . .
H8 H 0.639572 0.741272 0.075603 0.052 Uiso 1 1 calc R U . . .
H9 H 0.593980 0.779945 0.190229 0.052 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 O2 1.8009(9) . ?
Ge1 O4 1.8019(9) . ?
Ge1 O1 1.8201(9) . ?
Ge1 O3 1.8358(9) . ?
Ge1 O5 1.8538(9) . ?
S1 O1 1.5958(9) . ?
S1 C2 1.7734(14) . ?
S1 C1 1.7822(15) . ?
F1 C5 1.3347(16) . ?
F2 C5 1.3301(17) . ?
F3 C5 1.3387(17) . ?
F4 C6 1.3323(19) . ?
F5 C6 1.3277(18) . ?
F6 C6 1.3253(18) . ?
F7 C7 1.3283(17) . ?
F8 C7 1.3352(17) . ?
F9 C7 1.3324(18) . ?
F10 C8 1.3356(17) . ?
F11 C8 1.3348(17) . ?
F12 C8 1.3302(18) . ?
F13 C11 1.3322(17) . ?
F14 C11 1.3295(17) . ?
F15 C11 1.3359(16) . ?
F16 C12 1.3305(18) . ?
F17 C12 1.3377(17) . ?
F18 C12 1.3248(17) . ?
F19 C13 1.3266(17) . ?
F20 C13 1.3347(18) . ?
F21 C13 1.3304(18) . ?
F22 C14 1.3306(17) . ?
F23 C14 1.3296(17) . ?
F24 C14 1.3444(17) . ?
O2 C3 1.3916(16) . ?
O3 C4 1.3844(16) . ?
O4 C9 1.3954(16) . ?
O5 C10 1.3840(17) . ?
N1 C15 1.138(2) . ?
C1 H2 0.9800 . ?
C1 H1 0.9800 . ?
C1 H3 0.9800 . ?
C2 H4 0.9800 . ?
C2 H6 0.9800 . ?
C2 H5 0.9800 . ?
C3 C6 1.5614(19) . ?
C3 C5 1.5675(19) . ?
C3 C4 1.6315(19) . ?
C4 C7 1.5669(19) . ?
C4 C8 1.5670(19) . ?
C9 C12 1.5637(19) . ?
C9 C11 1.5700(19) . ?
C9 C10 1.6308(19) . ?
C10 C13 1.5640(19) . ?
C10 C14 1.5699(19) . ?
C15 C16 1.452(2) . ?
C16 H7 0.9800 . ?
C16 H8 0.9800 . ?
C16 H9 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ge1 O4 127.94(4) . . ?
O2 Ge1 O1 113.46(4) . . ?
O4 Ge1 O1 118.60(4) . . ?
O2 Ge1 O3 88.06(4) . . ?
O4 Ge1 O3 91.67(4) . . ?
O1 Ge1 O3 90.11(4) . . ?
O2 Ge1 O5 90.29(4) . . ?
O4 Ge1 O5 87.07(4) . . ?
O1 Ge1 O5 93.19(4) . . ?
O3 Ge1 O5 176.68(4) . . ?
O1 S1 C2 98.57(6) . . ?
O1 S1 C1 102.88(6) . . ?
C2 S1 C1 99.88(7) . . ?
S1 O1 Ge1 124.25(6) . . ?
C3 O2 Ge1 115.53(8) . . ?
C4 O3 Ge1 114.00(8) . . ?
C9 O4 Ge1 116.39(8) . . ?
C10 O5 Ge1 114.27(8) . . ?
S1 C1 H2 109.5 . . ?
S1 C1 H1 109.5 . . ?
H2 C1 H1 109.5 . . ?
S1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
S1 C2 H4 109.5 . . ?
S1 C2 H6 109.5 . . ?
H4 C2 H6 109.5 . . ?
S1 C2 H5 109.5 . . ?
H4 C2 H5 109.5 . . ?
H6 C2 H5 109.5 . . ?
O2 C3 C6 106.16(11) . . ?
O2 C3 C5 105.08(11) . . ?
C6 C3 C5 107.69(11) . . ?
O2 C3 C4 106.59(10) . . ?
C6 C3 C4 117.49(11) . . ?
C5 C3 C4 112.92(11) . . ?
O3 C4 C7 108.01(11) . . ?
O3 C4 C8 105.98(11) . . ?
C7 C4 C8 107.04(11) . . ?
O3 C4 C3 106.25(10) . . ?
C7 C4 C3 115.90(11) . . ?
C8 C4 C3 113.11(11) . . ?
F2 C5 F1 105.97(11) . . ?
F2 C5 F3 107.39(11) . . ?
F1 C5 F3 108.50(11) . . ?
F2 C5 C3 111.11(12) . . ?
F1 C5 C3 110.47(11) . . ?
F3 C5 C3 113.10(11) . . ?
F6 C6 F5 108.58(12) . . ?
F6 C6 F4 106.21(12) . . ?
F5 C6 F4 107.46(12) . . ?
F6 C6 C3 112.39(12) . . ?
F5 C6 C3 111.64(12) . . ?
F4 C6 C3 110.30(12) . . ?
F7 C7 F9 106.30(12) . . ?
F7 C7 F8 107.87(12) . . ?
F9 C7 F8 107.57(12) . . ?
F7 C7 C4 112.60(11) . . ?
F9 C7 C4 110.98(12) . . ?
F8 C7 C4 111.26(12) . . ?
F12 C8 F11 106.30(12) . . ?
F12 C8 F10 107.36(11) . . ?
F11 C8 F10 108.53(12) . . ?
F12 C8 C4 110.79(12) . . ?
F11 C8 C4 110.50(11) . . ?
F10 C8 C4 113.07(12) . . ?
O4 C9 C12 106.28(11) . . ?
O4 C9 C11 105.22(11) . . ?
C12 C9 C11 107.83(11) . . ?
O4 C9 C10 106.39(10) . . ?
C12 C9 C10 117.02(11) . . ?
C11 C9 C10 113.22(11) . . ?
O5 C10 C13 107.36(11) . . ?
O5 C10 C14 105.90(11) . . ?
C13 C10 C14 107.82(11) . . ?
O5 C10 C9 105.87(10) . . ?
C13 C10 C9 116.33(11) . . ?
C14 C10 C9 112.91(11) . . ?
F14 C11 F13 106.31(11) . . ?
F14 C11 F15 107.47(11) . . ?
F13 C11 F15 108.70(11) . . ?
F14 C11 C9 110.96(11) . . ?
F13 C11 C9 110.18(11) . . ?
F15 C11 C9 112.96(11) . . ?
F18 C12 F16 106.27(12) . . ?
F18 C12 F17 108.07(12) . . ?
F16 C12 F17 107.41(11) . . ?
F18 C12 C9 112.43(11) . . ?
F16 C12 C9 110.91(12) . . ?
F17 C12 C9 111.47(12) . . ?
F19 C13 F21 106.56(12) . . ?
F19 C13 F20 108.26(12) . . ?
F21 C13 F20 107.62(12) . . ?
F19 C13 C10 112.02(11) . . ?
F21 C13 C10 110.74(12) . . ?
F20 C13 C10 111.41(12) . . ?
F23 C14 F22 106.41(12) . . ?
F23 C14 F24 108.49(11) . . ?
F22 C14 F24 106.95(11) . . ?
F23 C14 C10 110.87(11) . . ?
F22 C14 C10 111.08(11) . . ?
F24 C14 C10 112.76(12) . . ?
N1 C15 C16 179.65(19) . . ?
C15 C16 H7 109.5 . . ?
C15 C16 H8 109.5 . . ?
H7 C16 H8 109.5 . . ?
C15 C16 H9 109.5 . . ?
H7 C16 H9 109.5 . . ?
H8 C16 H9 109.5 . . ?

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
C2 S1 O1 Ge1 -179.39(7) . . . . ?
C1 S1 O1 Ge1 -77.12(8) . . . . ?
O2 Ge1 O1 S1 92.06(7) . . . . ?
O4 Ge1 O1 S1 -88.04(7) . . . . ?
O3 Ge1 O1 S1 179.99(7) . . . . ?
O5 Ge1 O1 S1 0.36(7) . . . . ?
O4 Ge1 O2 C3 -98.10(9) . . . . ?
O1 Ge1 O2 C3 81.78(9) . . . . ?
O3 Ge1 O2 C3 -7.50(9) . . . . ?
O5 Ge1 O2 C3 175.39(9) . . . . ?
O2 Ge1 O3 C4 -14.40(9) . . . . ?
O4 Ge1 O3 C4 113.52(9) . . . . ?
O1 Ge1 O3 C4 -127.87(9) . . . . ?
O2 Ge1 O4 C9 -94.68(10) . . . . ?
O1 Ge1 O4 C9 85.44(9) . . . . ?
O3 Ge1 O4 C9 176.47(9) . . . . ?
O5 Ge1 O4 C9 -6.60(9) . . . . ?
O2 Ge1 O5 C10 112.24(9) . . . . ?
O4 Ge1 O5 C10 -15.75(9) . . . . ?
O1 Ge1 O5 C10 -134.25(9) . . . . ?
Ge1 O2 C3 C6 149.32(9) . . . . ?
Ge1 O2 C3 C5 -96.75(10) . . . . ?
Ge1 O2 C3 C4 23.32(12) . . . . ?
Ge1 O3 C4 C7 153.36(8) . . . . ?
Ge1 O3 C4 C8 -92.20(10) . . . . ?
Ge1 O3 C4 C3 28.39(12) . . . . ?
O2 C3 C4 O3 -32.38(13) . . . . ?
C6 C3 C4 O3 -151.22(11) . . . . ?
C5 C3 C4 O3 82.49(13) . . . . ?
O2 C3 C4 C7 -152.36(11) . . . . ?
C6 C3 C4 C7 88.81(15) . . . . ?
C5 C3 C4 C7 -37.48(15) . . . . ?
O2 C3 C4 C8 83.48(13) . . . . ?
C6 C3 C4 C8 -35.35(16) . . . . ?
C5 C3 C4 C8 -161.64(11) . . . . ?
O2 C3 C5 F2 -50.56(14) . . . . ?
C6 C3 C5 F2 62.30(14) . . . . ?
C4 C3 C5 F2 -166.34(11) . . . . ?
O2 C3 C5 F1 66.76(14) . . . . ?
C6 C3 C5 F1 179.61(11) . . . . ?
C4 C3 C5 F1 -49.02(15) . . . . ?
O2 C3 C5 F3 -171.41(11) . . . . ?
C6 C3 C5 F3 -58.56(15) . . . . ?
C4 C3 C5 F3 72.80(14) . . . . ?
O2 C3 C6 F6 -57.78(15) . . . . ?
C5 C3 C6 F6 -169.91(12) . . . . ?
C4 C3 C6 F6 61.28(16) . . . . ?
O2 C3 C6 F5 179.93(12) . . . . ?
C5 C3 C6 F5 67.81(15) . . . . ?
C4 C3 C6 F5 -61.00(16) . . . . ?
O2 C3 C6 F4 60.53(14) . . . . ?
C5 C3 C6 F4 -51.59(15) . . . . ?
C4 C3 C6 F4 179.60(11) . . . . ?
O3 C4 C7 F7 -54.22(15) . . . . ?
C8 C4 C7 F7 -167.96(12) . . . . ?
C3 C4 C7 F7 64.79(15) . . . . ?
O3 C4 C7 F9 64.80(14) . . . . ?
C8 C4 C7 F9 -48.93(15) . . . . ?
C3 C4 C7 F9 -176.18(11) . . . . ?
O3 C4 C7 F8 -175.46(11) . . . . ?
C8 C4 C7 F8 70.81(14) . . . . ?
C3 C4 C7 F8 -56.44(15) . . . . ?
O3 C4 C8 F12 -52.06(14) . . . . ?
C7 C4 C8 F12 63.04(14) . . . . ?
C3 C4 C8 F12 -168.09(11) . . . . ?
O3 C4 C8 F11 65.49(14) . . . . ?
C7 C4 C8 F11 -179.40(11) . . . . ?
C3 C4 C8 F11 -50.53(15) . . . . ?
O3 C4 C8 F10 -172.63(11) . . . . ?
C7 C4 C8 F10 -57.53(15) . . . . ?
C3 C4 C8 F10 71.34(15) . . . . ?
Ge1 O4 C9 C12 148.39(9) . . . . ?
Ge1 O4 C9 C11 -97.40(10) . . . . ?
Ge1 O4 C9 C10 22.99(12) . . . . ?
Ge1 O5 C10 C13 154.61(9) . . . . ?
Ge1 O5 C10 C14 -90.40(10) . . . . ?
Ge1 O5 C10 C9 29.72(12) . . . . ?
O4 C9 C10 O5 -32.78(13) . . . . ?
C12 C9 C10 O5 -151.33(11) . . . . ?
C11 C9 C10 O5 82.30(13) . . . . ?
O4 C9 C10 C13 -151.92(11) . . . . ?
C12 C9 C10 C13 89.53(15) . . . . ?
C11 C9 C10 C13 -36.83(16) . . . . ?
O4 C9 C10 C14 82.65(13) . . . . ?
C12 C9 C10 C14 -35.91(16) . . . . ?
C11 C9 C10 C14 -162.27(11) . . . . ?
O4 C9 C11 F14 -51.86(14) . . . . ?
C12 C9 C11 F14 61.26(14) . . . . ?
C10 C9 C11 F14 -167.64(11) . . . . ?
O4 C9 C11 F13 65.60(14) . . . . ?
C12 C9 C11 F13 178.72(11) . . . . ?
C10 C9 C11 F13 -50.18(15) . . . . ?
O4 C9 C11 F15 -172.62(11) . . . . ?
C12 C9 C11 F15 -59.50(15) . . . . ?
C10 C9 C11 F15 71.60(15) . . . . ?
O4 C9 C12 F18 -55.08(15) . . . . ?
C11 C9 C12 F18 -167.50(11) . . . . ?
C10 C9 C12 F18 63.53(15) . . . . ?
O4 C9 C12 F16 63.75(14) . . . . ?
C11 C9 C12 F16 -48.66(15) . . . . ?
C10 C9 C12 F16 -177.64(11) . . . . ?
O4 C9 C12 F17 -176.61(11) . . . . ?
C11 C9 C12 F17 70.98(15) . . . . ?
C10 C9 C12 F17 -58.00(16) . . . . ?
O5 C10 C13 F19 -52.52(15) . . . . ?
C14 C10 C13 F19 -166.22(12) . . . . ?
C9 C10 C13 F19 65.80(16) . . . . ?
O5 C10 C13 F21 66.29(14) . . . . ?
C14 C10 C13 F21 -47.41(15) . . . . ?
C9 C10 C13 F21 -175.39(11) . . . . ?
O5 C10 C13 F20 -173.96(11) . . . . ?
C14 C10 C13 F20 72.33(15) . . . . ?
C9 C10 C13 F20 -55.64(16) . . . . ?
O5 C10 C14 F23 65.72(14) . . . . ?
C13 C10 C14 F23 -179.60(11) . . . . ?
C9 C10 C14 F23 -49.69(15) . . . . ?
O5 C10 C14 F22 -52.38(14) . . . . ?
C13 C10 C14 F22 62.29(15) . . . . ?
C9 C10 C14 F22 -167.79(11) . . . . ?
O5 C10 C14 F24 -172.41(11) . . . . ?
C13 C10 C14 F24 -57.74(15) . . . . ?
C9 C10 C14 F24 72.18(14) . . . . ?
