# Supplementary Information (SI) for ChemComm.
# 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 
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data_iPr2N_H_K-crown
_database_code_depnum_ccdc_archive 'CCDC 2530033'
loop_
_audit_author_name
_audit_author_address
'Patrick Yorkgitis'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2026-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H43 F3 K N3 O8 S, C4 H8 O'
_chemical_formula_sum            'C38 H51 F3 K N3 O9 S'
_chemical_formula_weight         821.97
_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 0.0033 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'
K K 0.2009 0.2494 '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'
S S 0.1246 0.1234 '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                   9.1895(5)
_cell_length_b                   9.7786(5)
_cell_length_c                   22.9310(10)
_cell_angle_alpha                80.550(2)
_cell_angle_beta                 86.176(2)
_cell_angle_gamma                78.805(2)
_cell_volume                     1992.66(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.5628
_exptl_absorpt_correction_T_min  0.5218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0809 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.9271.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85746
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.717
_diffrn_reflns_theta_min         1.802
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker Photon III Area Detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'CPAD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7291
_reflns_number_total             8461
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         8461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.018
_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)+(0.0282P)²+1.1818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
1.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
1.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C20(H20), C21(H21), C22(H22),
 C23(H23), C30(H30), C31(H31), C32(H32), C33(H33)
1.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C)
;
_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 0.57225(3) 0.59480(3) 0.31251(2) 0.01592(8) Uani 1 1 d . . . . .
S1 S 0.76334(4) 0.84505(4) 0.22882(2) 0.01513(8) Uani 1 1 d . . . . .
F1 F 1.04135(10) 0.85516(12) 0.13629(4) 0.0399(3) Uani 1 1 d . . . . .
F2 F 1.03849(11) 1.02764(13) 0.06566(4) 0.0424(3) Uani 1 1 d . . . . .
F3 F 0.99696(12) 1.06903(13) 0.15463(5) 0.0463(3) Uani 1 1 d . . . . .
O1 O 0.62298(11) 0.86652(10) 0.26327(4) 0.0185(2) Uani 1 1 d . . . . .
O2 O 0.88003(11) 0.90320(11) 0.24921(4) 0.0211(2) Uani 1 1 d . . . . .
O3 O 0.51911(10) 0.34272(10) 0.27344(4) 0.0161(2) Uani 1 1 d . . . . .
O4 O 0.76506(10) 0.32397(10) 0.34006(4) 0.0173(2) Uani 1 1 d . . . . .
O5 O 0.74463(10) 0.52469(10) 0.41611(4) 0.0163(2) Uani 1 1 d . . . . .
O6 O 0.51497(10) 0.72835(10) 0.41769(4) 0.0174(2) Uani 1 1 d . . . . .
O7 O 0.29738(10) 0.76735(10) 0.33452(4) 0.0162(2) Uani 1 1 d . . . . .
O8 O 0.30631(10) 0.56307(10) 0.26257(4) 0.0165(2) Uani 1 1 d . . . . .
O9 O 1.00984(11) 0.82415(12) 0.46277(5) 0.0263(2) Uani 1 1 d . . . . .
N1 N 0.66834(14) 0.55416(14) 0.10767(5) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.70829(13) 0.63287(12) 0.19581(5) 0.0183(2) Uani 1 1 d . . . . .
N3 N 0.82454(13) 0.68866(12) 0.21992(5) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.74797(16) 0.60835(15) 0.14289(6) 0.0194(3) Uani 1 1 d . . . . .
H1 H 0.840644 0.630065 0.127324 0.023 Uiso 1 1 calc R U . . .
C2 C 0.70983(15) 0.94450(14) 0.15640(6) 0.0163(3) Uani 1 1 d . . . . .
C3 C 0.80595(16) 0.99413(15) 0.11080(6) 0.0185(3) Uani 1 1 d . . . . .
C4 C 0.74941(17) 1.05889(15) 0.05601(7) 0.0217(3) Uani 1 1 d . . . . .
H4 H 0.814600 1.091904 0.025320 0.026 Uiso 1 1 calc R U . . .
C5 C 0.59978(17) 1.07576(16) 0.04569(7) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.562889 1.119938 0.008148 0.029 Uiso 1 1 calc R U . . .
C6 C 0.50448(17) 1.02832(16) 0.08999(7) 0.0228(3) Uani 1 1 d . . . . .
H6 H 0.401527 1.040479 0.083288 0.027 Uiso 1 1 calc R U . . .
C7 C 0.55983(16) 0.96263(15) 0.14449(6) 0.0193(3) Uani 1 1 d . . . . .
H7 H 0.493545 0.929018 0.174584 0.023 Uiso 1 1 calc R U . . .
C8 C 0.96926(18) 0.98521(19) 0.11762(7) 0.0286(4) Uani 1 1 d . . . . .
C9 C 0.71832(18) 0.55026(17) 0.04545(7) 0.0254(3) Uani 1 1 d . . . . .
H9 H 0.632573 0.535240 0.024177 0.030 Uiso 1 1 calc R U . . .
C10 C 0.76116(18) 0.68815(17) 0.01446(7) 0.0279(3) Uani 1 1 d . . . . .
H10A H 0.682836 0.767556 0.021911 0.042 Uiso 1 1 calc R U . . .
H10B H 0.773523 0.686339 -0.028208 0.042 Uiso 1 1 calc R U . . .
H10C H 0.854620 0.699037 0.029776 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8433(2) 0.42453(18) 0.04053(8) 0.0370(4) Uani 1 1 d . . . . .
H11A H 0.930758 0.436617 0.059986 0.055 Uiso 1 1 calc R U . . .
H11B H 0.868529 0.418465 -0.001285 0.055 Uiso 1 1 calc R U . . .
H11C H 0.811076 0.337696 0.059738 0.055 Uiso 1 1 calc R U . . .
C12 C 0.51945(16) 0.52615(16) 0.12709(7) 0.0211(3) Uani 1 1 d . . . . .
H12 H 0.512463 0.518575 0.171168 0.025 Uiso 1 1 calc R U . . .
C13 C 0.39708(18) 0.64690(17) 0.10261(8) 0.0302(4) Uani 1 1 d . . . . .
H13A H 0.398685 0.655534 0.059397 0.045 Uiso 1 1 calc R U . . .
H13B H 0.413375 0.735147 0.113774 0.045 Uiso 1 1 calc R U . . .
H13C H 0.300522 0.627627 0.118935 0.045 Uiso 1 1 calc R U . . .
C14 C 0.49703(18) 0.38588(16) 0.11197(7) 0.0252(3) Uani 1 1 d . . . . .
H14A H 0.399303 0.367866 0.127330 0.038 Uiso 1 1 calc R U . . .
H14B H 0.574388 0.309914 0.129935 0.038 Uiso 1 1 calc R U . . .
H14C H 0.502961 0.389602 0.068928 0.038 Uiso 1 1 calc R U . . .
C15 C 0.64232(15) 0.22609(14) 0.27373(6) 0.0177(3) Uani 1 1 d . . . . .
H15A H 0.651372 0.189771 0.235557 0.021 Uiso 1 1 calc R U . . .
H15B H 0.627340 0.148542 0.305848 0.021 Uiso 1 1 calc R U . . .
C16 C 0.77951(15) 0.27990(15) 0.28333(6) 0.0177(3) Uani 1 1 d . . . . .
H16A H 0.868001 0.204449 0.281483 0.021 Uiso 1 1 calc R U . . .
H16B H 0.791599 0.360286 0.252154 0.021 Uiso 1 1 calc R U . . .
C17 C 0.89127(15) 0.37669(15) 0.35332(6) 0.0189(3) Uani 1 1 d . . . . .
H17A H 0.901433 0.463126 0.325310 0.023 Uiso 1 1 calc R U . . .
H17B H 0.982700 0.305295 0.350022 0.023 Uiso 1 1 calc R U . . .
C18 C 0.86797(15) 0.40909(15) 0.41546(6) 0.0182(3) Uani 1 1 d . . . . .
H18A H 0.846635 0.325339 0.442827 0.022 Uiso 1 1 calc R U . . .
H18B H 0.958372 0.435030 0.428304 0.022 Uiso 1 1 calc R U . . .
C19 C 0.69853(15) 0.56087(14) 0.47082(6) 0.0154(3) Uani 1 1 d . . . . .
C20 C 0.76625(16) 0.49731(15) 0.52325(6) 0.0184(3) Uani 1 1 d . . . . .
H20 H 0.850629 0.423857 0.522788 0.022 Uiso 1 1 calc R U . . .
C21 C 0.71073(16) 0.54100(15) 0.57675(6) 0.0209(3) Uani 1 1 d . . . . .
H21 H 0.757450 0.497130 0.612559 0.025 Uiso 1 1 calc R U . . .
C22 C 0.58860(16) 0.64736(16) 0.57774(6) 0.0213(3) Uani 1 1 d . . . . .
H22 H 0.551143 0.676946 0.614169 0.026 Uiso 1 1 calc R U . . .
C23 C 0.51980(16) 0.71174(15) 0.52514(6) 0.0194(3) Uani 1 1 d . . . . .
H23 H 0.435084 0.784726 0.525971 0.023 Uiso 1 1 calc R U . . .
C24 C 0.57417(15) 0.66998(14) 0.47171(6) 0.0157(3) Uani 1 1 d . . . . .
C25 C 0.38316(15) 0.83493(15) 0.41871(6) 0.0176(3) Uani 1 1 d . . . . .
H25A H 0.403757 0.915079 0.436124 0.021 Uiso 1 1 calc R U . . .
H25B H 0.303333 0.795591 0.442950 0.021 Uiso 1 1 calc R U . . .
C26 C 0.33606(16) 0.88384(14) 0.35607(6) 0.0174(3) Uani 1 1 d . . . . .
H26A H 0.249746 0.962481 0.354683 0.021 Uiso 1 1 calc R U . . .
H26B H 0.418225 0.917614 0.331282 0.021 Uiso 1 1 calc R U . . .
C27 C 0.24219(15) 0.80409(14) 0.27618(6) 0.0173(3) Uani 1 1 d . . . . .
H27A H 0.322640 0.827147 0.247533 0.021 Uiso 1 1 calc R U . . .
H27B H 0.161548 0.887946 0.274242 0.021 Uiso 1 1 calc R U . . .
C28 C 0.18458(15) 0.68152(14) 0.26103(6) 0.0175(3) Uani 1 1 d . . . . .
H28A H 0.104921 0.657594 0.289904 0.021 Uiso 1 1 calc R U . . .
H28B H 0.143020 0.705723 0.221109 0.021 Uiso 1 1 calc R U . . .
C29 C 0.27372(15) 0.44320(14) 0.24640(6) 0.0154(3) Uani 1 1 d . . . . .
C30 C 0.14101(15) 0.43589(15) 0.22264(6) 0.0184(3) Uani 1 1 d . . . . .
H30 H 0.063743 0.516495 0.217583 0.022 Uiso 1 1 calc R U . . .
C31 C 0.12150(16) 0.30926(16) 0.20615(7) 0.0210(3) Uani 1 1 d . . . . .
H31 H 0.032104 0.305007 0.188546 0.025 Uiso 1 1 calc R U . . .
C32 C 0.23115(16) 0.19066(16) 0.21528(7) 0.0215(3) Uani 1 1 d . . . . .
H32 H 0.215932 0.104432 0.204951 0.026 Uiso 1 1 calc R U . . .
C33 C 0.36447(16) 0.19674(15) 0.23965(6) 0.0187(3) Uani 1 1 d . . . . .
H33 H 0.439204 0.114422 0.246483 0.022 Uiso 1 1 calc R U . . .
C34 C 0.38763(15) 0.32261(15) 0.25381(6) 0.0155(3) Uani 1 1 d . . . . .
C35 C 0.88063(17) 0.87382(17) 0.49712(7) 0.0247(3) Uani 1 1 d . . . . .
H35A H 0.906535 0.923401 0.528184 0.030 Uiso 1 1 calc R U . . .
H35B H 0.833133 0.794361 0.516192 0.030 Uiso 1 1 calc R U . . .
C36 C 0.77774(17) 0.97454(17) 0.45331(8) 0.0278(4) Uani 1 1 d . . . . .
H36A H 0.788355 1.073437 0.453135 0.033 Uiso 1 1 calc R U . . .
H36B H 0.672888 0.966247 0.462971 0.033 Uiso 1 1 calc R U . . .
C37 C 0.8288(2) 0.9273(2) 0.39373(8) 0.0433(5) Uani 1 1 d . . . . .
H37A H 0.747391 0.897355 0.375781 0.052 Uiso 1 1 calc R U . . .
H37B H 0.862895 1.004425 0.365968 0.052 Uiso 1 1 calc R U . . .
C38 C 0.95479(17) 0.80510(17) 0.40840(7) 0.0256(3) Uani 1 1 d . . . . .
H38A H 0.919259 0.714468 0.413054 0.031 Uiso 1 1 calc R U . . .
H38B H 1.033465 0.805500 0.376740 0.031 Uiso 1 1 calc R U . . .


_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 O1 2.8244(10) . ?
K1 O3 2.8928(10) . ?
K1 O4 2.8862(10) . ?
K1 O5 2.8582(10) . ?
K1 O6 2.8979(10) . ?
K1 O7 2.8172(10) . ?
K1 O8 2.8574(10) . ?
K1 N2 2.8757(12) . ?
S1 O1 1.4647(10) . ?
S1 O2 1.4431(10) . ?
S1 N3 1.5652(12) . ?
S1 C2 1.8271(14) . ?
F1 C8 1.331(2) . ?
F2 C8 1.3547(18) . ?
F3 C8 1.340(2) . ?
O3 C15 1.4421(15) . ?
O3 C34 1.3766(16) . ?
O4 C16 1.4263(16) . ?
O4 C17 1.4263(16) . ?
O5 C18 1.4383(16) . ?
O5 C19 1.3765(16) . ?
O6 C24 1.3759(16) . ?
O6 C25 1.4380(16) . ?
O7 C26 1.4260(16) . ?
O7 C27 1.4276(16) . ?
O8 C28 1.4432(15) . ?
O8 C29 1.3767(16) . ?
O9 C35 1.4294(18) . ?
O9 C38 1.4289(19) . ?
N1 C1 1.3559(19) . ?
N1 C9 1.4738(18) . ?
N1 C12 1.4729(19) . ?
N2 N3 1.4659(16) . ?
N2 C1 1.2906(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.409(2) . ?
C2 C7 1.395(2) . ?
C3 C4 1.396(2) . ?
C3 C8 1.503(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(2) . ?
C7 H7 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.527(2) . ?
C9 C11 1.524(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.525(2) . ?
C12 C14 1.523(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.499(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.503(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.387(2) . ?
C19 C24 1.4055(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5021(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.498(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.387(2) . ?
C29 C34 1.4121(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.521(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.505(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

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
O1 K1 O3 139.00(3) . . ?
O1 K1 O4 133.36(3) . . ?
O1 K1 O5 103.56(3) . . ?
O1 K1 O6 81.05(3) . . ?
O1 K1 O8 106.21(3) . . ?
O1 K1 N2 61.64(3) . . ?
O3 K1 O6 137.80(3) . . ?
O4 K1 O3 57.32(3) . . ?
O4 K1 O6 109.55(3) . . ?
O5 K1 O3 110.81(3) . . ?
O5 K1 O4 58.45(3) . . ?
O5 K1 O6 53.88(3) . . ?
O5 K1 N2 121.73(3) . . ?
O7 K1 O1 77.67(3) . . ?
O7 K1 O3 108.95(3) . . ?
O7 K1 O4 147.23(3) . . ?
O7 K1 O5 110.72(3) . . ?
O7 K1 O6 58.30(3) . . ?
O7 K1 O8 58.63(3) . . ?
O7 K1 N2 118.54(3) . . ?
O8 K1 O3 53.85(3) . . ?
O8 K1 O4 110.25(3) . . ?
O8 K1 O5 144.51(3) . . ?
O8 K1 O6 112.66(3) . . ?
O8 K1 N2 89.66(3) . . ?
N2 K1 O3 81.17(3) . . ?
N2 K1 O4 90.26(3) . . ?
N2 K1 O6 141.03(3) . . ?
O1 S1 N3 114.75(6) . . ?
O1 S1 C2 101.89(6) . . ?
O2 S1 O1 114.81(6) . . ?
O2 S1 N3 109.44(6) . . ?
O2 S1 C2 108.05(6) . . ?
N3 S1 C2 107.16(6) . . ?
S1 O1 K1 106.20(5) . . ?
C15 O3 K1 117.34(7) . . ?
C34 O3 K1 126.58(8) . . ?
C34 O3 C15 116.08(10) . . ?
C16 O4 K1 99.95(7) . . ?
C16 O4 C17 112.46(10) . . ?
C17 O4 K1 96.54(7) . . ?
C18 O5 K1 115.59(7) . . ?
C19 O5 K1 125.67(8) . . ?
C19 O5 C18 115.95(10) . . ?
C24 O6 K1 124.10(8) . . ?
C24 O6 C25 116.09(10) . . ?
C25 O6 K1 116.56(7) . . ?
C26 O7 K1 104.28(7) . . ?
C26 O7 C27 112.80(10) . . ?
C27 O7 K1 100.56(7) . . ?
C28 O8 K1 116.00(7) . . ?
C29 O8 K1 127.91(8) . . ?
C29 O8 C28 115.58(10) . . ?
C38 O9 C35 104.98(11) . . ?
C1 N1 C9 119.00(12) . . ?
C1 N1 C12 120.58(12) . . ?
C12 N1 C9 119.30(12) . . ?
N3 N2 K1 88.89(7) . . ?
C1 N2 K1 158.25(10) . . ?
C1 N2 N3 109.35(11) . . ?
N2 N3 S1 109.21(8) . . ?
N1 C1 H1 117.3 . . ?
N2 C1 N1 125.40(13) . . ?
N2 C1 H1 117.3 . . ?
C3 C2 S1 126.51(11) . . ?
C7 C2 S1 115.47(11) . . ?
C7 C2 C3 117.83(13) . . ?
C2 C3 C8 123.79(13) . . ?
C4 C3 C2 119.73(13) . . ?
C4 C3 C8 116.47(13) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.01(14) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.85(14) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.59(14) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 119.0 . . ?
C6 C7 C2 121.99(14) . . ?
C6 C7 H7 119.0 . . ?
F1 C8 F2 105.33(13) . . ?
F1 C8 F3 107.71(13) . . ?
F1 C8 C3 113.60(13) . . ?
F2 C8 C3 111.83(13) . . ?
F3 C8 F2 105.14(13) . . ?
F3 C8 C3 112.60(14) . . ?
N1 C9 H9 107.0 . . ?
N1 C9 C10 113.29(13) . . ?
N1 C9 C11 110.67(13) . . ?
C10 C9 H9 107.0 . . ?
C11 C9 H9 107.0 . . ?
C11 C9 C10 111.61(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12 107.2 . . ?
N1 C12 C13 111.99(12) . . ?
N1 C12 C14 111.43(12) . . ?
C13 C12 H12 107.2 . . ?
C14 C12 H12 107.2 . . ?
C14 C12 C13 111.42(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 H15A 110.3 . . ?
O3 C15 H15B 110.3 . . ?
O3 C15 C16 107.27(11) . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
O4 C16 C15 108.35(11) . . ?
O4 C16 H16A 110.0 . . ?
O4 C16 H16B 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O4 C17 H17A 110.2 . . ?
O4 C17 H17B 110.2 . . ?
O4 C17 C18 107.39(11) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
O5 C18 C17 107.86(11) . . ?
O5 C18 H18A 110.1 . . ?
O5 C18 H18B 110.1 . . ?
C17 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O5 C19 C20 124.40(12) . . ?
O5 C19 C24 115.92(12) . . ?
C20 C19 C24 119.68(13) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.19(13) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.21(13) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.92(13) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.49(13) . . ?
C24 C23 H23 119.8 . . ?
O6 C24 C19 115.90(12) . . ?
O6 C24 C23 124.59(12) . . ?
C23 C24 C19 119.51(13) . . ?
O6 C25 H25A 110.1 . . ?
O6 C25 H25B 110.1 . . ?
O6 C25 C26 107.81(11) . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
O7 C26 C25 107.94(11) . . ?
O7 C26 H26A 110.1 . . ?
O7 C26 H26B 110.1 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
O7 C27 H27A 110.0 . . ?
O7 C27 H27B 110.0 . . ?
O7 C27 C28 108.69(11) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
O8 C28 C27 108.17(11) . . ?
O8 C28 H28A 110.1 . . ?
O8 C28 H28B 110.1 . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
O8 C29 C30 124.55(12) . . ?
O8 C29 C34 115.79(12) . . ?
C30 C29 C34 119.64(13) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.69(13) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.41(13) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.25(14) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.92(13) . . ?
C34 C33 H33 120.0 . . ?
O3 C34 C29 115.48(12) . . ?
O3 C34 C33 124.48(12) . . ?
C33 C34 C29 120.00(12) . . ?
O9 C35 H35A 110.7 . . ?
O9 C35 H35B 110.7 . . ?
O9 C35 C36 105.22(12) . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
C35 C36 C37 103.90(13) . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 C36 104.35(14) . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
O9 C38 C37 105.66(13) . . ?
O9 C38 H38A 110.6 . . ?
O9 C38 H38B 110.6 . . ?
C37 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?

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
K1 O3 C15 C16 -11.60(13) . . . . ?
K1 O3 C34 C29 7.23(16) . . . . ?
K1 O3 C34 C33 -175.07(10) . . . . ?
K1 O4 C16 C15 -78.81(10) . . . . ?
K1 O4 C17 C18 80.56(10) . . . . ?
K1 O5 C18 C17 12.22(13) . . . . ?
K1 O5 C19 C20 162.67(10) . . . . ?
K1 O5 C19 C24 -17.34(16) . . . . ?
K1 O6 C24 C19 18.00(15) . . . . ?
K1 O6 C24 C23 -162.12(11) . . . . ?
K1 O6 C25 C26 -19.07(13) . . . . ?
K1 O7 C26 C25 -75.31(10) . . . . ?
K1 O7 C27 C28 77.53(10) . . . . ?
K1 O8 C28 C27 10.94(13) . . . . ?
K1 O8 C29 C30 179.58(10) . . . . ?
K1 O8 C29 C34 -2.09(16) . . . . ?
K1 N2 N3 S1 -78.29(7) . . . . ?
K1 N2 C1 N1 33.4(4) . . . . ?
S1 C2 C3 C4 174.82(11) . . . . ?
S1 C2 C3 C8 -6.8(2) . . . . ?
S1 C2 C7 C6 -175.97(11) . . . . ?
O1 S1 N3 N2 52.66(10) . . . . ?
O1 S1 C2 C3 160.76(12) . . . . ?
O1 S1 C2 C7 -24.34(12) . . . . ?
O2 S1 O1 K1 -117.54(6) . . . . ?
O2 S1 N3 N2 -176.60(8) . . . . ?
O2 S1 C2 C3 39.45(14) . . . . ?
O2 S1 C2 C7 -145.65(10) . . . . ?
O3 C15 C16 O4 63.00(14) . . . . ?
O4 C17 C18 O5 -66.65(14) . . . . ?
O5 C19 C20 C21 -179.69(13) . . . . ?
O5 C19 C24 O6 -0.77(17) . . . . ?
O5 C19 C24 C23 179.35(12) . . . . ?
O6 C25 C26 O7 63.98(14) . . . . ?
O7 C27 C28 O8 -61.35(14) . . . . ?
O8 C29 C30 C31 178.13(13) . . . . ?
O8 C29 C34 O3 -3.18(17) . . . . ?
O8 C29 C34 C33 179.01(12) . . . . ?
O9 C35 C36 C37 23.29(17) . . . . ?
N3 S1 O1 K1 10.55(7) . . . . ?
N3 S1 C2 C3 -78.39(13) . . . . ?
N3 S1 C2 C7 96.52(11) . . . . ?
N3 N2 C1 N1 178.91(13) . . . . ?
C1 N1 C9 C10 -45.73(19) . . . . ?
C1 N1 C9 C11 80.50(17) . . . . ?
C1 N1 C12 C13 96.43(16) . . . . ?
C1 N1 C12 C14 -138.00(14) . . . . ?
C1 N2 N3 S1 113.82(11) . . . . ?
C2 S1 O1 K1 125.96(5) . . . . ?
C2 S1 N3 N2 -59.67(10) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C2 C3 C8 F1 54.9(2) . . . . ?
C2 C3 C8 F2 173.96(13) . . . . ?
C2 C3 C8 F3 -67.91(19) . . . . ?
C3 C2 C7 C6 -0.6(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C3 C8 F1 -126.67(14) . . . . ?
C4 C3 C8 F2 -7.6(2) . . . . ?
C4 C3 C8 F3 110.54(15) . . . . ?
C4 C5 C6 C7 -0.6(2) . . . . ?
C5 C6 C7 C2 0.9(2) . . . . ?
C7 C2 C3 C4 0.0(2) . . . . ?
C7 C2 C3 C8 178.42(14) . . . . ?
C8 C3 C4 C5 -178.29(14) . . . . ?
C9 N1 C1 N2 171.70(14) . . . . ?
C9 N1 C12 C13 -71.34(17) . . . . ?
C9 N1 C12 C14 54.22(18) . . . . ?
C12 N1 C1 N2 3.9(2) . . . . ?
C12 N1 C9 C10 122.24(15) . . . . ?
C12 N1 C9 C11 -111.53(15) . . . . ?
C15 O3 C34 C29 -172.05(11) . . . . ?
C15 O3 C34 C33 5.65(19) . . . . ?
C16 O4 C17 C18 -175.81(11) . . . . ?
C17 O4 C16 C15 179.80(11) . . . . ?
C18 O5 C19 C20 2.53(19) . . . . ?
C18 O5 C19 C24 -177.48(11) . . . . ?
C19 O5 C18 C17 174.40(11) . . . . ?
C19 C20 C21 C22 0.0(2) . . . . ?
C20 C19 C24 O6 179.22(12) . . . . ?
C20 C19 C24 C23 -0.7(2) . . . . ?
C20 C21 C22 C23 0.1(2) . . . . ?
C21 C22 C23 C24 -0.4(2) . . . . ?
C22 C23 C24 O6 -179.16(13) . . . . ?
C22 C23 C24 C19 0.7(2) . . . . ?
C24 O6 C25 C26 -179.58(11) . . . . ?
C24 C19 C20 C21 0.3(2) . . . . ?
C25 O6 C24 C19 176.88(12) . . . . ?
C25 O6 C24 C23 -3.24(19) . . . . ?
C26 O7 C27 C28 -171.94(11) . . . . ?
C27 O7 C26 C25 176.50(11) . . . . ?
C28 O8 C29 C30 8.14(18) . . . . ?
C28 O8 C29 C34 -173.53(11) . . . . ?
C29 O8 C28 C27 -176.57(11) . . . . ?
C29 C30 C31 C32 2.3(2) . . . . ?
C30 C29 C34 O3 175.24(12) . . . . ?
C30 C29 C34 C33 -2.6(2) . . . . ?
C30 C31 C32 C33 -1.7(2) . . . . ?
C31 C32 C33 C34 -1.0(2) . . . . ?
C32 C33 C34 O3 -174.45(13) . . . . ?
C32 C33 C34 C29 3.2(2) . . . . ?
C34 O3 C15 C16 167.75(11) . . . . ?
C34 C29 C30 C31 -0.1(2) . . . . ?
C35 O9 C38 C37 39.26(16) . . . . ?
C35 C36 C37 C38 0.04(19) . . . . ?
C36 C37 C38 O9 -23.42(19) . . . . ?
C38 O9 C35 C36 -39.03(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
