# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_kb3001
_database_code_depnum_ccdc_archive 'CCDC 2488110'
loop_
_audit_author_name
_audit_author_address
'Luc Van Meervelt'
;KU Leuven
Belgium
;
_audit_update_record             
;
2025-09-15 deposited with the CCDC.	2026-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C16 H36 K O8), 0.125(C4 F12 N2 O8 S4)'
_chemical_formula_sum            'C8.50 H18 F1.50 K0.50 N0.25 O5 S0.50'
_chemical_formula_weight         267.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 0.0101 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1411 0.1573 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0831 0.0770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6966(4)
_cell_length_b                   8.7794(4)
_cell_length_c                   20.5773(10)
_cell_angle_alpha                80.5648(14)
_cell_angle_beta                 79.6470(14)
_cell_angle_gamma                88.3127(14)
_cell_volume                     1524.61(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      23.6554
_cell_measurement_theta_min      2.7438
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             567
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82585
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.670
_diffrn_reflns_theta_min         1.878
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω-scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8781
_reflns_number_total             9344
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.199
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         9344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1140P)²+1.3385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2003
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N2(0.5) S1(0.5) O9(0.5) O10(0.5) C17(0.5) F1(0.5) F2(0.5) F3(0.5)
 S2(0.5) O11(0.5) O12(0.5) C18(0.5) F4(0.5) F5(0.5) F6(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
  C15(H15A,H15B)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.61405(4) 0.87267(4) 0.74998(2) 0.02355(9) Uani 1 1 d . . . . .
C1 C 0.9281(3) 0.9720(4) 0.81912(13) 0.0507(6) Uani 1 1 d . . . . .
H1A H 1.036760 0.992879 0.821665 0.076 Uiso 1 1 calc R U . . .
H1B H 0.889269 0.883062 0.852885 0.076 Uiso 1 1 calc R U . . .
H1C H 0.863660 1.062679 0.827434 0.076 Uiso 1 1 calc R U . . .
O1 O 0.92027(17) 0.9395(2) 0.75448(8) 0.0358(3) Uani 1 1 d . . . . .
C2 C 0.9823(3) 1.0613(3) 0.70318(12) 0.0394(4) Uani 1 1 d . . . . .
H2A H 1.092839 1.079559 0.705405 0.047 Uiso 1 1 calc R U . . .
H2B H 0.922847 1.157418 0.709155 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9710(2) 1.0183(3) 0.63648(11) 0.0370(4) Uani 1 1 d . . . . .
H3A H 1.023856 1.097170 0.599934 0.044 Uiso 1 1 calc R U . . .
H3B H 1.022637 0.917593 0.631995 0.044 Uiso 1 1 calc R U . . .
O2 O 0.80995(16) 1.00892(19) 0.63227(7) 0.0326(3) Uani 1 1 d . . . . .
C4 C 0.7923(3) 0.9615(3) 0.57110(10) 0.0370(4) Uani 1 1 d . . . . .
H4A H 0.834765 0.856069 0.569420 0.044 Uiso 1 1 calc R U . . .
H4B H 0.850214 1.032419 0.532691 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6216(3) 0.9638(3) 0.56742(9) 0.0348(4) Uani 1 1 d . . . . .
H5A H 0.579584 1.069607 0.568492 0.042 Uiso 1 1 calc R U . . .
H5B H 0.606136 0.931836 0.525100 0.042 Uiso 1 1 calc R U . . .
O3 O 0.54205(17) 0.86061(18) 0.62292(7) 0.0323(3) Uani 1 1 d . . . . .
C6 C 0.3806(3) 0.8492(3) 0.62105(11) 0.0362(4) Uani 1 1 d . . . . .
H6A H 0.366877 0.808692 0.580308 0.043 Uiso 1 1 calc R U . . .
H6B H 0.331373 0.952513 0.619894 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3051(3) 0.7426(3) 0.68226(12) 0.0388(4) Uani 1 1 d . . . . .
H7A H 0.195316 0.722729 0.679195 0.047 Uiso 1 1 calc R U . . .
H7B H 0.361317 0.642684 0.685850 0.047 Uiso 1 1 calc R U . . .
O4 O 0.30974(17) 0.81212(17) 0.73939(8) 0.0335(3) Uani 1 1 d . . . . .
C8 C 0.2440(3) 0.7133(3) 0.79892(14) 0.0478(6) Uani 1 1 d . . . . .
H8A H 0.136046 0.688331 0.796883 0.072 Uiso 1 1 calc R U . . .
H8B H 0.245040 0.765253 0.837510 0.072 Uiso 1 1 calc R U . . .
H8C H 0.305443 0.618006 0.803509 0.072 Uiso 1 1 calc R U . . .
C9 C 0.7732(3) 0.5507(3) 0.68648(12) 0.0459(5) Uani 1 1 d . . . . .
H9A H 0.718615 0.594366 0.649942 0.069 Uiso 1 1 calc R U . . .
H9B H 0.797350 0.441855 0.683896 0.069 Uiso 1 1 calc R U . . .
H9C H 0.870405 0.607751 0.682580 0.069 Uiso 1 1 calc R U . . .
O5 O 0.67547(18) 0.56234(17) 0.74929(7) 0.0327(3) Uani 1 1 d . . . . .
C10 C 0.7495(3) 0.4986(2) 0.80368(11) 0.0348(4) Uani 1 1 d . . . . .
H10A H 0.850145 0.551909 0.800219 0.042 Uiso 1 1 calc R U . . .
H10B H 0.771306 0.387707 0.802506 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6445(2) 0.5177(2) 0.86810(10) 0.0326(4) Uani 1 1 d . . . . .
H11A H 0.540620 0.472343 0.869914 0.039 Uiso 1 1 calc R U . . .
H11B H 0.689596 0.463806 0.906511 0.039 Uiso 1 1 calc R U . . .
O6 O 0.62914(17) 0.67807(16) 0.87154(7) 0.0292(3) Uani 1 1 d . . . . .
C12 C 0.5249(3) 0.7040(2) 0.93025(9) 0.0332(4) Uani 1 1 d . . . . .
H12A H 0.560955 0.646935 0.970405 0.040 Uiso 1 1 calc R U . . .
H12B H 0.419000 0.666816 0.929450 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5205(3) 0.8743(2) 0.93271(9) 0.0328(4) Uani 1 1 d . . . . .
H13A H 0.448194 0.895007 0.973283 0.039 Uiso 1 1 calc R U . . .
H13B H 0.626006 0.910602 0.934764 0.039 Uiso 1 1 calc R U . . .
O7 O 0.46933(17) 0.95457(17) 0.87447(7) 0.0309(3) Uani 1 1 d . . . . .
C14 C 0.4599(3) 1.1159(2) 0.87526(11) 0.0352(4) Uani 1 1 d . . . . .
H14A H 0.562777 1.155893 0.878860 0.042 Uiso 1 1 calc R U . . .
H14B H 0.382550 1.137503 0.914228 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4108(3) 1.1936(3) 0.81096(11) 0.0364(4) Uani 1 1 d . . . . .
H15A H 0.314554 1.144629 0.804681 0.044 Uiso 1 1 calc R U . . .
H15B H 0.388804 1.304171 0.812887 0.044 Uiso 1 1 calc R U . . .
O8 O 0.53364(19) 1.17831(17) 0.75689(8) 0.0339(3) Uani 1 1 d . . . . .
C16 C 0.4964(4) 1.2515(3) 0.69472(13) 0.0445(5) Uani 1 1 d . . . . .
H16A H 0.401900 1.204743 0.686865 0.067 Uiso 1 1 calc R U . . .
H16B H 0.583466 1.238515 0.658535 0.067 Uiso 1 1 calc R U . . .
H16C H 0.478343 1.361834 0.695899 0.067 Uiso 1 1 calc R U . . .
N2 N -0.0744(4) 0.4916(4) 0.97457(18) 0.0327(6) Uani 0.5 1 d . . P . .
S1 S 0.08304(12) 0.45208(15) 0.95635(5) 0.03003(19) Uani 0.5 1 d . . P A 1
O9 O 0.2437(4) 0.4261(5) 0.9294(2) 0.0425(8) Uani 0.5 1 d . . P A 1
O10 O -0.0169(4) 0.5294(4) 0.91302(17) 0.0431(7) Uani 0.5 1 d . . P A 1
C17 C 0.0057(6) 0.2579(7) 0.9803(3) 0.0357(9) Uani 0.5 1 d . . P A 1
F1 F -0.1402(3) 0.2540(4) 1.0148(2) 0.0539(8) Uani 0.5 1 d . . P A 1
F2 F 0.0951(4) 0.1693(4) 1.01905(18) 0.0511(7) Uani 0.5 1 d . . P A 1
F3 F 0.0079(5) 0.1892(4) 0.92701(18) 0.0578(9) Uani 0.5 1 d . . P A 1
S2 S 0.05965(12) 0.38872(14) 0.94193(5) 0.03089(19) Uani 0.5 1 d . . P A 2
O11 O 0.2088(4) 0.3966(5) 0.9624(3) 0.0450(8) Uani 0.5 1 d . . P A 2
O12 O 0.0526(5) 0.4007(4) 0.87210(16) 0.0465(8) Uani 0.5 1 d . . P A 2
C18 C -0.0126(6) 0.1932(7) 0.9746(3) 0.0351(9) Uani 0.5 1 d . . P A 2
F4 F -0.0371(5) 0.1638(4) 1.04083(16) 0.0604(9) Uani 0.5 1 d . . P A 2
F5 F 0.0902(4) 0.0930(4) 0.9506(2) 0.0526(8) Uani 0.5 1 d . . P A 2
F6 F -0.1461(3) 0.1734(4) 0.95510(17) 0.0476(7) Uani 0.5 1 d . . P A 2


_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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 C1 3.491(2) . ?
K1 O1 2.7646(15) . ?
K1 O2 2.8084(15) . ?
K1 O3 2.8146(14) . ?
K1 O4 2.7680(15) . ?
K1 C8 3.459(3) . ?
K1 C9 3.456(2) . ?
K1 O5 2.7627(15) . ?
K1 O6 2.8102(14) . ?
K1 O7 2.8381(14) . ?
K1 O8 2.7727(15) . ?
K1 C16 3.519(2) . ?
S2b N2 2.180(4) 2_567 ?
S1a N2 1.569(4) 2_567 ?
S1a S1 2.348(2) 2_567 ?
S1a O9 1.434(4) . ?
S1a O10 1.434(3) . ?
S1a C17 1.810(6) . ?
C17a F1 1.337(6) . ?
C17a F2 1.353(6) . ?
C17a F3 1.331(6) . ?
S2b O11 1.441(4) . ?
S2b O12 1.436(3) . ?
S2b C18 1.823(6) . ?
C18b F4 1.325(6) . ?
C18b F5 1.325(6) . ?
C18b F6 1.319(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.419(3) . ?
O1 C2 1.417(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.502(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 O2 1.424(2) . ?
O2 C4 1.423(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.499(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 O3 1.420(3) . ?
O3 C6 1.418(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.499(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 O4 1.418(3) . ?
O4 C8 1.417(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 O5 1.431(3) . ?
O5 C10 1.419(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.499(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 O6 1.423(2) . ?
O6 C12 1.420(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.504(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 O7 1.424(2) . ?
O7 C14 1.419(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.513(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 O8 1.418(3) . ?
O8 C16 1.422(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2 N2 1.828(7) 2_567 ?
N2 S1 1.569(4) 2_567 ?
N2 S1 1.402(4) . ?
N2 O10 1.268(5) . ?
N2 S2 1.575(4) . ?
N2 S2 2.180(4) 2_567 ?

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
C18b S2b N2 109.1(2) . 2_567 ?
O11b S2b N2 61.3(2) . 2_567 ?
O12b S2b N2 108.3(2) . . ?
C1 K1 C16 96.89(8) . . ?
O12b S2b N2 147.42(19) . 2_567 ?
O10a S1a N2 116.5(2) . 2_567 ?
O11b S2b N2 116.0(2) . . ?
O1 K1 C1 22.63(5) . . ?
O1 K1 O2 60.76(4) . . ?
O1 K1 O3 116.78(5) . . ?
O9a S1a N2 108.7(2) . 2_567 ?
F3a C17a S1 111.4(4) . . ?
F1a C17a S1 112.5(4) . . ?
F2a C17a S1 110.5(4) . . ?
O9a S1a S1 143.65(19) . 2_567 ?
O10a S1a S1 86.55(17) . 2_567 ?
O1 K1 O4 177.38(5) . . ?
O1 K1 C8 159.52(5) . . ?
O1 K1 C9 84.37(6) . . ?
O1 K1 O6 83.63(4) . . ?
O1 K1 O7 98.76(4) . . ?
O1 K1 O8 89.75(5) . . ?
O1 K1 C16 97.41(6) . . ?
O2 K1 C1 80.79(6) . . ?
O2 K1 O3 58.64(5) . . ?
O2 K1 C8 138.86(6) . . ?
O2 K1 C9 78.64(5) . . ?
C17a S1a S1 94.08(17) . 2_567 ?
O10a S1a O9 119.3(3) . . ?
O10a S1a C17 104.4(2) . . ?
O9a S1a C17 102.5(2) . . ?
F3a C17a F1 108.8(5) . . ?
F3a C17a F2 106.0(5) . . ?
F1a C17a F2 107.4(4) . . ?
F4b C18b S2 112.3(4) . . ?
F6b C18b S2 110.0(3) . . ?
F5b C18b S2 109.2(3) . . ?
O12b S2b O11 119.6(3) . . ?
O11b S2b C18 105.9(3) . . ?
O12b S2b C18 101.8(2) . . ?
F6b C18b F4 107.9(4) . . ?
F4b C18b F5 109.1(4) . . ?
O2 K1 O6 140.42(4) . . ?
O2 K1 O7 138.27(5) . . ?
O2 K1 C16 68.17(6) . . ?
F6b C18b F5 108.4(5) . . ?
S1a N2 N2 48.02(17) 2_567 2_567 ?
S1a N2 N2 56.27(19) . 2_567 ?
O10a N2 N2 109.9(4) . 2_567 ?
O3 K1 C1 138.76(6) . . ?
O3 K1 C8 80.86(6) . . ?
O3 K1 C9 68.10(6) . . ?
S2b N2 N2 79.3(2) . 2_567 ?
S1a N2 S1 104.3(2) . 2_567 ?
O10a N2 S1 64.7(2) . . ?
O3 K1 O7 139.17(4) . . ?
O3 K1 C16 75.94(5) . . ?
O10a N2 S1 141.1(3) . 2_567 ?
S2b N2 S2 124.5(2) . 2_567 ?
O4 K1 C1 159.49(6) . . ?
O4 K1 O2 116.62(4) . . ?
O4 K1 O3 60.80(5) . . ?
O4 K1 C8 23.06(5) . . ?
O4 K1 C9 95.36(6) . . ?
O4 K1 O6 98.91(4) . . ?
O4 K1 O7 83.16(5) . . ?
O4 K1 O8 89.65(5) . . ?
O4 K1 C16 81.12(6) . . ?
C8 K1 C1 140.23(6) . . ?
C8 K1 C16 97.07(7) . . ?
C9 K1 C1 98.92(8) . . ?
C9 K1 C8 93.66(7) . . ?
C9 K1 C16 140.18(6) . . ?
O5 K1 C1 99.86(7) . . ?
O5 K1 O1 93.16(5) . . ?
O5 K1 O2 101.83(5) . . ?
O5 K1 O3 82.92(4) . . ?
O5 K1 O4 87.56(5) . . ?
O5 K1 C8 78.08(6) . . ?
O5 K1 C9 23.36(5) . . ?
O5 K1 O6 60.87(4) . . ?
O5 K1 O7 116.12(4) . . ?
O5 K1 O8 176.05(5) . . ?
O5 K1 C16 158.83(5) . . ?
O6 K1 C1 69.02(6) . . ?
O6 K1 O3 140.06(4) . . ?
O6 K1 C8 75.92(5) . . ?
O6 K1 C9 81.35(5) . . ?
O6 K1 O7 58.63(4) . . ?
O6 K1 C16 138.46(5) . . ?
O7 K1 C1 76.40(5) . . ?
O7 K1 C8 69.56(6) . . ?
O7 K1 C9 138.94(5) . . ?
O7 K1 C16 80.37(5) . . ?
O8 K1 C1 81.87(7) . . ?
O8 K1 O2 81.92(5) . . ?
O8 K1 O3 98.15(5) . . ?
O8 K1 C8 98.30(6) . . ?
O8 K1 C9 160.14(5) . . ?
O8 K1 O6 116.90(4) . . ?
O8 K1 O7 60.72(4) . . ?
O8 K1 C16 22.35(5) . . ?
K1 C1 H1A 158.0 . . ?
K1 C1 H1B 81.3 . . ?
K1 C1 H1C 83.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 K1 48.55(10) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C1 O1 K1 108.82(13) . . ?
C2 O1 K1 112.15(12) . . ?
C2 O1 C1 112.1(2) . . ?
O1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
O1 C2 C3 109.03(19) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O2 C3 C2 108.35(17) . . ?
O2 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
C3 O2 K1 115.62(12) . . ?
C4 O2 K1 117.77(13) . . ?
C4 O2 C3 110.74(15) . . ?
O2 C4 H4A 110.0 . . ?
O2 C4 H4B 110.0 . . ?
O2 C4 C5 108.34(16) . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
O3 C5 C4 108.65(16) . . ?
O3 C5 H5A 110.0 . . ?
O3 C5 H5B 110.0 . . ?
C5 O3 K1 117.93(12) . . ?
C6 O3 K1 115.27(12) . . ?
C6 O3 C5 112.20(15) . . ?
O3 C6 H6A 110.0 . . ?
O3 C6 H6B 110.0 . . ?
O3 C6 C7 108.67(16) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
K1 C7 H7A 156.7 . . ?
K1 C7 H7B 84.5 . . ?
C6 C7 K1 82.29(11) . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O4 C7 K1 46.83(9) . . ?
O4 C7 C6 108.80(17) . . ?
O4 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C7 O4 K1 111.23(13) . . ?
C8 O4 K1 107.02(13) . . ?
C8 O4 C7 110.97(19) . . ?
K1 C8 H8A 159.4 . . ?
K1 C8 H8B 81.9 . . ?
K1 C8 H8C 81.3 . . ?
O4 C8 K1 49.92(10) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
K1 C9 H9A 81.3 . . ?
K1 C9 H9B 159.4 . . ?
K1 C9 H9C 81.8 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C9 K1 49.98(10) . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
C9 O5 K1 106.66(13) . . ?
C10 O5 K1 110.91(12) . . ?
C10 O5 C9 111.29(18) . . ?
K1 C10 H10A 83.9 . . ?
K1 C10 H10B 156.9 . . ?
O5 C10 K1 47.02(9) . . ?
O5 C10 H10A 109.8 . . ?
O5 C10 H10B 109.8 . . ?
O5 C10 C11 109.17(17) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 K1 82.94(11) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O6 C11 C10 108.51(16) . . ?
O6 C11 H11A 110.0 . . ?
O6 C11 H11B 110.0 . . ?
C11 O6 K1 115.72(11) . . ?
C12 O6 K1 119.03(12) . . ?
C12 O6 C11 111.16(15) . . ?
O6 C12 H12A 110.0 . . ?
O6 C12 H12B 110.0 . . ?
O6 C12 C13 108.49(15) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
O7 C13 C12 109.24(15) . . ?
O7 C13 H13A 109.8 . . ?
O7 C13 H13B 109.8 . . ?
C13 O7 K1 116.73(11) . . ?
C14 O7 K1 114.41(12) . . ?
C14 O7 C13 111.33(15) . . ?
O7 C14 H14A 110.0 . . ?
O7 C14 H14B 110.0 . . ?
O7 C14 C15 108.27(16) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
O8 C15 C14 108.59(17) . . ?
O8 C15 H15A 110.0 . . ?
O8 C15 H15B 110.0 . . ?
C15 O8 K1 112.48(12) . . ?
C15 O8 C16 111.63(18) . . ?
C16 O8 K1 109.80(12) . . ?
K1 C16 H16A 86.3 . . ?
K1 C16 H16B 79.4 . . ?
K1 C16 H16C 156.8 . . ?
O8 C16 K1 47.86(9) . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 N2 S2 45.24(17) 2_567 2_567 ?
N2 S1a N2 75.7(2) . 2_567 ?
N2 S2b N2 55.5(2) . 2_567 ?
N2 S1a S1 40.35(15) . 2_567 ?
N2 O10a S1 62.2(2) . . ?
N2 S1a S1 35.36(13) 2_567 2_567 ?
N2 S1a O9 172.2(3) . . ?
N2 S1a O10 53.1(2) . . ?
N2 S1a C17 102.9(2) 2_567 . ?
N2 S1a C17 82.5(2) . . ?
N2 S2b C18 102.7(2) . . ?

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
O11b S2b C18b F5b -58.1(4) . . . . ?
S1a S1a C17a F2a -95.6(3) 2_567 . . . ?
O11b S2b C18b F4b 63.1(4) . . . . ?
O9a S1a C17a F3a -65.6(4) . . . . ?
O11b S2b C18b F6b -176.8(4) . . . . ?
S1a S1a C17a F3a 147.0(4) 2_567 . . . ?
O9a S1a C17a F2a 51.9(4) . . . . ?
O10a S1a C17a F1a -63.0(4) . . . . ?
O12b S2b C18b F6b -51.1(4) . . . . ?
O9a S1a C17a F1a 172.0(4) . . . . ?
O12b S2b C18b F4b -171.1(4) . . . . ?
S1a S1a C17a F1a 24.5(4) 2_567 . . . ?
O12b S2b C18b F5b 67.7(4) . . . . ?
O10a S1a C17a F2a 177.0(3) . . . . ?
O10a S1a C17a F3a 59.5(4) . . . . ?
C17a S1a O10a N2 68.8(3) . . . . ?
O9a S1a O10a N2 -177.6(3) . . . . ?
S1a S1a O10a N2 -24.6(2) 2_567 . . . ?
K1 C1 O1 C2 124.6(2) . . . . ?
K1 O1 C2 C3 -57.6(2) . . . . ?
K1 O2 C4 C5 47.5(2) . . . . ?
K1 O3 C6 C7 -39.4(2) . . . . ?
K1 C7 O4 C8 -119.02(18) . . . . ?
K1 C9 O5 C10 -121.09(18) . . . . ?
K1 O5 C10 C11 59.87(18) . . . . ?
K1 C10 C11 O6 -26.12(13) . . . . ?
K1 O6 C12 C13 -44.65(19) . . . . ?
K1 O7 C14 C15 42.9(2) . . . . ?
S2b N2 S2b C18b 104.7(3) 2_567 . . . ?
O10a N2 S1a S1a 140.1(3) . . . 2_567 ?
O10a N2 S1a C17a -114.4(3) . . . . ?
S1a N2 O10a S1a 81.4(5) 2_567 . . . ?
S2b N2 S2b O11b -10.3(4) 2_567 . . . ?
S2b N2 S2b O12b -148.2(3) 2_567 . . . ?
S1a N2 S1a O10a -140.1(3) 2_567 . . . ?
S1a N2 S1a C17a 105.5(3) 2_567 . . . ?
O10a N2 S1a N2 140.1(3) . . . 2_567 ?
S1a N2 S1a N2 0.002(0) 2_567 . . 2_567 ?
S2b N2 S2b N2 0.001(1) 2_567 . . 2_567 ?
C1 O1 C2 C3 179.64(19) . . . . ?
O1 C2 C3 O2 65.6(2) . . . . ?
C2 C3 O2 K1 -40.1(2) . . . . ?
C2 C3 O2 C4 -177.34(19) . . . . ?
C3 O2 C4 C5 -176.30(18) . . . . ?
O2 C4 C5 O3 -60.0(2) . . . . ?
C4 C5 O3 K1 45.87(19) . . . . ?
C4 C5 O3 C6 -176.57(17) . . . . ?
C5 O3 C6 C7 -178.17(17) . . . . ?
O3 C6 C7 K1 27.45(14) . . . . ?
O3 C6 C7 O4 66.6(2) . . . . ?
C6 C7 O4 K1 -59.09(18) . . . . ?
C6 C7 O4 C8 -178.11(18) . . . . ?
C7 O4 C8 K1 121.53(18) . . . . ?
C9 O5 C10 K1 118.57(19) . . . . ?
C9 O5 C10 C11 178.44(18) . . . . ?
O5 C10 C11 O6 -65.7(2) . . . . ?
C10 C11 O6 K1 37.51(19) . . . . ?
C10 C11 O6 C12 177.33(16) . . . . ?
C11 O6 C12 C13 177.01(16) . . . . ?
O6 C12 C13 O7 59.3(2) . . . . ?
C12 C13 O7 K1 -47.43(19) . . . . ?
C12 C13 O7 C14 178.67(17) . . . . ?
C13 O7 C14 C15 177.94(17) . . . . ?
O7 C14 C15 O8 -67.6(2) . . . . ?
C14 C15 O8 K1 57.15(18) . . . . ?
C14 C15 O8 C16 -178.91(18) . . . . ?
C15 O8 C16 K1 -125.44(18) . . . . ?
N2 S2b C18b F5b -122.7(4) 2_567 . . . ?
N2 S2b C18b F4b -1.5(4) 2_567 . . . ?
N2 S2b C18b F6b 118.6(4) 2_567 . . . ?
N2 S1a C17a F1a -14.2(4) . . . . ?
N2 S2b C18b F5b 179.8(4) . . . . ?
N2 S2b C18b F4b -59.0(4) . . . . ?
N2 S1a C17a F3a -178.4(4) 2_567 . . . ?
N2 S1a C17a F3a 108.2(4) . . . . ?
N2 S1a C17a F2a -134.3(4) . . . . ?
N2 S1a C17a F2a -60.9(4) 2_567 . . . ?
N2 S2b C18b F6b 61.1(4) . . . . ?
N2 S1a C17a F1a 59.2(4) 2_567 . . . ?
N2 S1a O10a N2 -44.0(4) 2_567 . . . ?
N2 N2 S1a O10a -140.1(3) 2_567 . . . ?
N2 N2 O10a S1a 34.5(3) 2_567 . . . ?
N2 N2 S1a C17a 105.5(3) 2_567 . . . ?
N2 N2 S2b O12b -148.2(3) 2_567 . . . ?
N2 N2 S2b C18b 104.7(3) 2_567 . . . ?
N2 N2 S2b O11b -10.3(4) 2_567 . . . ?
N2 N2 S1a S1a -0.002(1) 2_567 . . 2_567 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.540 0.500 0.500 311.1 140.0 '1 C2N1S2O4F6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
