# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_TU_K_150K
_database_code_depnum_ccdc_archive 'CCDC 2285425'
loop_
_audit_author_name
_audit_author_address
'VIKRAMJEET SINGH'
;IISER MOHALI
India
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_systematic        TU_K_150K
_chemical_formula_moiety         'C29 H43 K N2 O7 S'
_chemical_formula_sum            'C29 H43 K N2 O7 S'
_chemical_formula_weight         602.838
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
K 0.21174 0.26561 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.8580(3)
_cell_length_b                   21.3088(6)
_cell_length_c                   13.4896(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.703(2)
_cell_angle_gamma                90
_cell_volume                     3117.63(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4241
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      31.2020
_cell_measurement_theta_min      2.7030
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             1290.127
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27651
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9993
_diffrn_reflns_theta_full        24.9995
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9577
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -10.00   0.30   10.00    --   29.89  54.00-150.00  190
  2  ω     28.00 116.20   0.30   10.00    --   29.89  54.00-150.00  294
  3  ω    -66.00 -39.00   0.30   10.00    --   29.89  54.00 -90.00   90
  4  ω    -39.00  -9.90   0.30   10.00    --   29.89  54.00  60.00   97
  5  ω      9.00  34.80   0.30   10.00    --   29.89  54.00  60.00   86
  6  ω    -29.00  97.00   0.30   10.00    --   29.89  54.00   0.00  420
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini(ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0380624000
_diffrn_orient_matrix_UB_12      0.0270576000
_diffrn_orient_matrix_UB_13      -0.0027962000
_diffrn_orient_matrix_UB_21      -0.0519284000
_diffrn_orient_matrix_UB_22      -0.0186999000
_diffrn_orient_matrix_UB_23      0.0102137000
_diffrn_orient_matrix_UB_31      0.0113857000
_diffrn_orient_matrix_UB_32      0.0051599000
_diffrn_orient_matrix_UB_33      0.0515663000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4408
_reflns_number_total             5476
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.6555
_refine_diff_density_min         -0.4492
_refine_diff_density_rms         0.1142
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             8.3575
_refine_ls_goodness_of_fit_ref   1.0496
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.0496
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²+1.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1591
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C15(H15a,H15b), C18(H18a,H18b), C20(H20a,H20b), C21(H21a,
 H21b), C22(H22a,H22b), C26(H26a,H26b), C27(H27a,H27b), C28(H28a,H28b),
 C29(H29a,H29b)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2a), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
K1 K 0.11036(5) 0.60576(2) 0.27739(4) 0.03224(18) Uani 1.000000 .
S1 S -0.04645(5) 0.60173(3) 0.47499(4) 0.03224(19) Uani 1.000000 .
O1 O 0.16586(16) 0.73074(8) 0.32534(13) 0.0394(4) Uani 1.000000 .
O2 O -0.02919(15) 0.70017(8) 0.18452(13) 0.0373(4) Uani 1.000000 .
O3 O -0.04309(14) 0.57860(8) 0.10053(12) 0.0335(4) Uani 1.000000 .
O4 O 0.06928(16) 0.48450(8) 0.21729(12) 0.0394(4) Uani 1.000000 .
O5 O 0.29838(15) 0.51238(8) 0.31559(11) 0.0346(4) Uani 1.000000 .
O6 O 0.30262(15) 0.63054(8) 0.40833(13) 0.0378(4) Uani 1.000000 .
O7 O 0.25836(16) 0.64458(9) 0.11543(14) 0.0450(5) Uani 1.000000 .
N1 N -0.26788(19) 0.60029(10) 0.36848(17) 0.0377(5) Uani 1.000000 .
N2 N -0.16496(17) 0.50595(9) 0.39121(14) 0.0297(4) Uani 1.000000 .
H2 H -0.09885(17) 0.48868(9) 0.41597(14) 0.0356(5) Uiso 1.000000 R
C1 C -0.2189(2) 0.40059(12) 0.3455(2) 0.0397(6) Uani 1.000000 .
H1 H -0.1481(2) 0.38736(12) 0.3810(2) 0.0476(7) Uiso 1.000000 R
C2 C -0.2938(2) 0.35666(13) 0.2977(2) 0.0446(6) Uani 1.000000 .
H2a H -0.2738(2) 0.31429(13) 0.3023(2) 0.0535(8) Uiso 1.000000 R
C3 C -0.3985(2) 0.37535(14) 0.2427(2) 0.0436(6) Uani 1.000000 .
H3 H -0.4483(2) 0.34591(14) 0.2095(2) 0.0524(8) Uiso 1.000000 R
C4 C -0.4273(2) 0.43804(13) 0.2382(2) 0.0437(6) Uani 1.000000 .
H4 H -0.4980(2) 0.45070(13) 0.2019(2) 0.0524(8) Uiso 1.000000 R
C5 C -0.3538(2) 0.48309(12) 0.28630(19) 0.0364(6) Uani 1.000000 .
H5 H -0.3751(2) 0.52529(12) 0.28179(19) 0.0436(7) Uiso 1.000000 R
C6 C -0.2472(2) 0.46466(11) 0.34171(16) 0.0293(5) Uani 1.000000 .
C7 C -0.1727(2) 0.57034(11) 0.40688(16) 0.0297(5) Uani 1.000000 .
C8 C -0.2871(2) 0.66368(12) 0.38855(19) 0.0344(5) Uani 1.000000 .
C9 C -0.2932(2) 0.70633(13) 0.3096(2) 0.0444(7) Uani 1.000000 .
H9 H -0.2763(2) 0.69285(13) 0.2461(2) 0.0533(8) Uiso 1.000000 R
C10 C -0.3244(3) 0.76866(13) 0.3254(2) 0.0520(7) Uani 1.000000 .
H10 H -0.3266(3) 0.79654(13) 0.2723(2) 0.0624(9) Uiso 1.000000 R
C11 C -0.3520(2) 0.78992(13) 0.4180(2) 0.0460(7) Uani 1.000000 .
H11 H -0.3733(2) 0.83164(13) 0.4279(2) 0.0552(8) Uiso 1.000000 R
C12 C -0.3472(2) 0.74752(14) 0.4966(2) 0.0466(7) Uani 1.000000 .
H12 H -0.3662(2) 0.76098(14) 0.5597(2) 0.0559(8) Uiso 1.000000 R
C13 C -0.3146(2) 0.68580(12) 0.4820(2) 0.0418(6) Uani 1.000000 .
H13 H -0.3109(2) 0.65838(12) 0.5357(2) 0.0501(7) Uiso 1.000000 R
C14 C 0.4075(2) 0.59046(13) 0.4142(2) 0.0408(6) Uani 1.000000 .
H14a H 0.4604(2) 0.59925(13) 0.3599(2) 0.0490(7) Uiso 1.000000 R
H14b H 0.4545(2) 0.59748(13) 0.4762(2) 0.0490(7) Uiso 1.000000 R
C15 C 0.3637(2) 0.52394(13) 0.40859(18) 0.0409(6) Uani 1.000000 .
H15a H 0.3100(2) 0.51569(13) 0.46252(18) 0.0491(7) Uiso 1.000000 R
H15b H 0.4338(2) 0.49581(13) 0.41574(18) 0.0491(7) Uiso 1.000000 R
C16 C 0.2457(3) 0.45103(13) 0.3148(2) 0.0426(6) Uani 1.000000 .
H16a H 0.313(3) 0.4145(14) 0.320(2) 0.042(7) Uiso 1.000000 .
H16b H 0.194(2) 0.4461(13) 0.375(2) 0.039(7) Uiso 1.000000 .
C17 C 0.1688(3) 0.44118(13) 0.2203(2) 0.0436(6) Uani 1.000000 .
H17a H 0.135(3) 0.3966(14) 0.225(2) 0.051(8) Uiso 1.000000 .
H17b H 0.223(2) 0.4488(13) 0.162(2) 0.039(7) Uiso 1.000000 .
C18 C -0.0210(3) 0.47081(13) 0.1409(2) 0.0441(7) Uani 1.000000 .
H18a H 0.0188(3) 0.46368(13) 0.0790(2) 0.0529(8) Uiso 1.000000 R
H18b H -0.0652(3) 0.43296(13) 0.1574(2) 0.0529(8) Uiso 1.000000 R
C19 C -0.1093(3) 0.52445(13) 0.1292(2) 0.0422(6) Uani 1.000000 .
H19a H -0.151(2) 0.5351(11) 0.1948(19) 0.030(6) Uiso 1.000000 .
H19b H -0.173(3) 0.5153(14) 0.075(2) 0.055(8) Uiso 1.000000 .
C20 C -0.1224(2) 0.62937(12) 0.0705(2) 0.0399(6) Uani 1.000000 .
H20a H -0.1515(2) 0.62362(12) 0.0020(2) 0.0479(7) Uiso 1.000000 R
H20b H -0.1935(2) 0.63030(12) 0.1114(2) 0.0479(7) Uiso 1.000000 R
C21 C -0.0532(2) 0.68976(12) 0.08098(19) 0.0387(6) Uani 1.000000 .
H21a H -0.1018(2) 0.72393(12) 0.05214(19) 0.0465(7) Uiso 1.000000 R
H21b H 0.0236(2) 0.68718(12) 0.04726(19) 0.0465(7) Uiso 1.000000 R
C22 C 0.0114(3) 0.76247(13) 0.2052(2) 0.0501(7) Uani 1.000000 .
H22a H 0.0784(3) 0.77339(13) 0.1634(2) 0.0601(9) Uiso 1.000000 R
H22b H -0.0557(3) 0.79184(13) 0.1921(2) 0.0601(9) Uiso 1.000000 R
C23 C 0.0542(3) 0.76552(14) 0.3123(2) 0.0492(7) Uani 1.000000 .
H23a H -0.009(4) 0.7456(17) 0.358(3) 0.081(12) Uiso 1.000000 .
H23b H 0.072(3) 0.8100(15) 0.333(2) 0.047(8) Uiso 1.000000 .
C24 C 0.2135(3) 0.73107(13) 0.4262(2) 0.0440(6) Uani 1.000000 .
H24a H 0.153(3) 0.7139(14) 0.475(2) 0.051(8) Uiso 1.000000 .
H24b H 0.230(2) 0.7773(14) 0.4474(19) 0.040(7) Uiso 1.000000 .
C25 C 0.3312(3) 0.69418(13) 0.4315(2) 0.0440(6) Uani 1.000000 .
H25a H 0.396(3) 0.7114(14) 0.384(2) 0.054(8) Uiso 1.000000 .
H25b H 0.369(3) 0.6951(14) 0.502(2) 0.050(8) Uiso 1.000000 .
C26 C 0.2625(3) 0.59488(14) 0.0459(2) 0.0484(7) Uani 1.000000 .
H26a H 0.2024(3) 0.56297(14) 0.0607(2) 0.0581(8) Uiso 1.000000 R
H26b H 0.2439(3) 0.61045(14) -0.0207(2) 0.0581(8) Uiso 1.000000 R
C27 C 0.3887(4) 0.5681(2) 0.0534(4) 0.1022(16) Uani 1.000000 .
H27a H 0.3868(4) 0.5258(2) 0.0795(4) 0.123(2) Uiso 1.000000 R
H27b H 0.4234(4) 0.5669(2) -0.0115(4) 0.123(2) Uiso 1.000000 R
C28 C 0.4622(3) 0.6086(2) 0.1200(3) 0.0773(12) Uani 1.000000 .
H28a H 0.4857(3) 0.5867(2) 0.1809(3) 0.0928(14) Uiso 1.000000 R
H28b H 0.5364(3) 0.6222(2) 0.0888(3) 0.0928(14) Uiso 1.000000 R
C29 C 0.3820(3) 0.66370(16) 0.1409(3) 0.0585(8) Uani 1.000000 .
H29a H 0.4044(3) 0.69956(16) 0.1013(3) 0.0702(10) Uiso 1.000000 R
H29b H 0.3905(3) 0.67514(16) 0.2105(3) 0.0702(10) Uiso 1.000000 R


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 S1 3.2310(8) . ?
K1 O1 2.7995(17) . ?
K1 O2 2.7809(18) . ?
K1 O3 2.9031(17) . ?
K1 O4 2.7384(17) . ?
K1 O5 2.8799(17) . ?
K1 O6 2.7219(17) . ?
K1 O7 2.8933(19) . ?
K1 C19 3.498(3) . ?
K1 C23 3.494(3) . ?
K1 C24 3.493(3) . ?
S1 C7 1.747(2) . ?
O1 C23 1.425(3) . ?
O1 C24 1.432(3) . ?
O2 C21 1.426(3) . ?
O2 C22 1.422(3) . ?
O3 C19 1.423(3) . ?
O3 C20 1.430(3) . ?
O4 C17 1.420(3) . ?
O4 C18 1.418(3) . ?
O5 C15 1.433(3) . ?
O5 C16 1.427(3) . ?
O6 C14 1.423(3) . ?
O6 C25 1.423(3) . ?
O7 C26 1.416(3) . ?
O7 C29 1.429(3) . ?
N1 C7 1.301(3) . ?
N1 C8 1.395(3) . ?
N2 H2 0.8600 . ?
N2 C6 1.400(3) . ?
N2 C7 1.392(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(4) . ?
C1 C6 1.400(3) . ?
C2 H2a 0.9300 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(3) . ?
C8 C9 1.399(4) . ?
C8 C13 1.392(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9300 . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.496(4) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C16 H16a 1.06(3) . ?
C16 H16b 1.02(3) . ?
C16 C17 1.505(4) . ?
C17 H17a 1.02(3) . ?
C17 H17b 1.02(3) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C18 C19 1.496(4) . ?
C19 H19a 1.04(2) . ?
C19 H19b 1.01(3) . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C20 C21 1.494(4) . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C22 C23 1.499(4) . ?
C23 H23a 1.03(4) . ?
C23 H23b 1.00(3) . ?
C24 H24a 1.02(3) . ?
C24 H24b 1.04(3) . ?
C24 C25 1.500(4) . ?
C25 H25a 1.04(3) . ?
C25 H25b 1.01(3) . ?
C26 H26a 0.9700 . ?
C26 H26b 0.9700 . ?
C26 C27 1.483(5) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C27 C28 1.457(6) . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C28 C29 1.496(5) . ?
C29 H29a 0.9700 . ?
C29 H29b 0.9700 . ?

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 S1 87.18(4) . . ?
O2 K1 S1 95.38(4) . . ?
O2 K1 O1 61.49(5) . . ?
O3 K1 S1 111.62(3) . . ?
O3 K1 O1 119.24(5) . . ?
O3 K1 O2 59.64(5) . . ?
O4 K1 S1 97.72(4) . . ?
O4 K1 O1 175.08(5) . . ?
O4 K1 O2 118.13(5) . . ?
O4 K1 O3 59.29(5) . . ?
O5 K1 S1 103.34(4) . . ?
O5 K1 O1 118.22(5) . . ?
O5 K1 O2 161.27(5) . . ?
O5 K1 O3 112.57(5) . . ?
O5 K1 O4 60.34(5) . . ?
O6 K1 S1 83.55(4) . . ?
O6 K1 O1 61.01(5) . . ?
O6 K1 O2 122.48(5) . . ?
O6 K1 O3 164.76(5) . . ?
O6 K1 O4 118.97(5) . . ?
O6 K1 O5 60.16(5) . . ?
O7 K1 S1 164.50(4) . . ?
O7 K1 O1 77.37(5) . . ?
O7 K1 O2 76.31(5) . . ?
O7 K1 O3 75.77(5) . . ?
O7 K1 O4 97.74(5) . . ?
O7 K1 O5 85.31(5) . . ?
O7 K1 O6 89.90(5) . . ?
C19 K1 S1 94.98(5) . . ?
C19 K1 O1 137.45(6) . . ?
C19 K1 O2 76.02(6) . . ?
C19 K1 O3 23.39(6) . . ?
C19 K1 O4 42.80(6) . . ?
C19 K1 O5 102.62(6) . . ?
C19 K1 O6 161.49(6) . . ?
C19 K1 O7 95.62(6) . . ?
C23 K1 S1 79.19(6) . . ?
C23 K1 O1 22.95(6) . . ?
C23 K1 O2 42.36(6) . . ?
C23 K1 O3 102.01(6) . . ?
C23 K1 O4 158.77(6) . . ?
C23 K1 O5 140.88(6) . . ?
C23 K1 O6 81.78(6) . . ?
C23 K1 O7 85.99(7) . . ?
C23 K1 C19 116.16(7) . . ?
C24 K1 S1 73.34(5) . . ?
C24 K1 O1 23.12(6) . . ?
C24 K1 O2 81.89(6) . . ?
C24 K1 O3 141.32(6) . . ?
C24 K1 O4 159.20(6) . . ?
C24 K1 O5 102.72(6) . . ?
C24 K1 O6 42.57(6) . . ?
C24 K1 O7 92.35(6) . . ?
C24 K1 C19 153.96(7) . . ?
C24 K1 C23 39.73(7) . . ?
C7 S1 K1 90.42(7) . . ?
C23 O1 K1 107.07(15) . . ?
C24 O1 K1 106.75(15) . . ?
C24 O1 C23 112.4(2) . . ?
C21 O2 K1 113.53(13) . . ?
C22 O2 K1 115.45(14) . . ?
C22 O2 C21 112.2(2) . . ?
C19 O3 K1 102.50(14) . . ?
C20 O3 K1 113.38(14) . . ?
C20 O3 C19 112.66(19) . . ?
C17 O4 K1 119.46(15) . . ?
C18 O4 K1 120.43(15) . . ?
C18 O4 C17 112.7(2) . . ?
C15 O5 K1 110.82(14) . . ?
C16 O5 K1 110.58(14) . . ?
C16 O5 C15 110.22(18) . . ?
C14 O6 K1 120.48(14) . . ?
C25 O6 K1 118.72(15) . . ?
C25 O6 C14 113.19(19) . . ?
C26 O7 K1 108.79(16) . . ?
C29 O7 K1 116.67(17) . . ?
C29 O7 C26 108.3(2) . . ?
C8 N1 C7 121.4(2) . . ?
C6 N2 H2 114.73(12) . . ?
C7 N2 H2 114.73(12) . . ?
C7 N2 C6 130.55(19) . . ?
C2 C1 H1 119.29(16) . . ?
C6 C1 H1 119.29(14) . . ?
C6 C1 C2 121.4(2) . . ?
H2a C2 C1 119.82(16) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2a 119.82(16) . . ?
H3 C3 C2 120.56(16) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.56(15) . . ?
H4 C4 C3 119.12(15) . . ?
C5 C4 C3 121.8(2) . . ?
C5 C4 H4 119.12(15) . . ?
H5 C5 C4 120.12(15) . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.12(15) . . ?
C1 C6 N2 117.5(2) . . ?
C5 C6 N2 124.7(2) . . ?
C5 C6 C1 117.8(2) . . ?
N1 C7 S1 127.62(19) . . ?
N2 C7 S1 113.94(16) . . ?
N2 C7 N1 118.4(2) . . ?
C9 C8 N1 118.9(2) . . ?
C13 C8 N1 123.0(2) . . ?
C13 C8 C9 117.7(2) . . ?
H9 C9 C8 119.75(16) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.75(18) . . ?
H10 C10 C9 119.37(17) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.37(16) . . ?
H11 C11 C10 120.77(16) . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 H11 120.77(17) . . ?
H12 C12 C11 119.65(17) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.65(17) . . ?
C12 C13 C8 121.3(3) . . ?
H13 C13 C8 119.33(15) . . ?
H13 C13 C12 119.33(17) . . ?
H14a C14 O6 110.03(13) . . ?
H14b C14 O6 110.03(13) . . ?
H14b C14 H14a 108.4 . . ?
C15 C14 O6 108.3(2) . . ?
C15 C14 H14a 110.03(14) . . ?
C15 C14 H14b 110.03(14) . . ?
C14 C15 O5 110.5(2) . . ?
H15a C15 O5 109.55(13) . . ?
H15a C15 C14 109.55(14) . . ?
H15b C15 O5 109.55(13) . . ?
H15b C15 C14 109.55(14) . . ?
H15b C15 H15a 108.1 . . ?
H16a C16 O5 113.4(15) . . ?
H16b C16 O5 108.9(15) . . ?
H16b C16 H16a 106(2) . . ?
C17 C16 O5 109.9(2) . . ?
C17 C16 H16a 107.5(15) . . ?
C17 C16 H16b 111.1(15) . . ?
C16 C17 O4 109.0(2) . . ?
H17a C17 O4 109.5(17) . . ?
H17a C17 C16 104.9(17) . . ?
H17b C17 O4 109.9(15) . . ?
H17b C17 C16 108.4(15) . . ?
H17b C17 H17a 115(2) . . ?
H18a C18 O4 109.73(14) . . ?
H18b C18 O4 109.73(13) . . ?
H18b C18 H18a 108.2 . . ?
C19 C18 O4 109.7(2) . . ?
C19 C18 H18a 109.73(15) . . ?
C19 C18 H18b 109.73(14) . . ?
O3 C19 K1 54.11(11) . . ?
C18 C19 K1 84.35(15) . . ?
C18 C19 O3 108.6(2) . . ?
H19a C19 K1 73.7(13) . . ?
H19a C19 O3 107.6(14) . . ?
H19a C19 C18 112.3(14) . . ?
H19b C19 K1 160.3(18) . . ?
H19b C19 O3 107.4(18) . . ?
H19b C19 C18 110.3(18) . . ?
H19b C19 H19a 110(2) . . ?
H20a C20 O3 109.81(12) . . ?
H20b C20 O3 109.81(12) . . ?
H20b C20 H20a 108.3 . . ?
C21 C20 O3 109.35(19) . . ?
C21 C20 H20a 109.81(14) . . ?
C21 C20 H20b 109.81(14) . . ?
C20 C21 O2 107.1(2) . . ?
H21a C21 O2 110.29(12) . . ?
H21a C21 C20 110.29(13) . . ?
H21b C21 O2 110.29(12) . . ?
H21b C21 C20 110.29(14) . . ?
H21b C21 H21a 108.5 . . ?
H22a C22 O2 110.11(15) . . ?
H22b C22 O2 110.11(14) . . ?
H22b C22 H22a 108.4 . . ?
C23 C22 O2 108.0(2) . . ?
C23 C22 H22a 110.11(18) . . ?
C23 C22 H22b 110.11(15) . . ?
O1 C23 K1 49.98(12) . . ?
C22 C23 K1 82.87(15) . . ?
C22 C23 O1 108.6(2) . . ?
H23a C23 K1 79(2) . . ?
H23a C23 O1 107(2) . . ?
H23a C23 C22 112(2) . . ?
H23b C23 K1 157.6(16) . . ?
H23b C23 O1 107.8(16) . . ?
H23b C23 C22 110.9(16) . . ?
H23b C23 H23a 110(3) . . ?
O1 C24 K1 50.13(11) . . ?
H24a C24 K1 84.3(17) . . ?
H24a C24 O1 113.5(17) . . ?
H24b C24 K1 158.5(15) . . ?
H24b C24 O1 108.5(15) . . ?
H24b C24 H24a 106(2) . . ?
C25 C24 K1 82.91(15) . . ?
C25 C24 O1 108.2(2) . . ?
C25 C24 H24a 110.8(17) . . ?
C25 C24 H24b 110.1(15) . . ?
C24 C25 O6 108.2(2) . . ?
H25a C25 O6 110.4(17) . . ?
H25a C25 C24 112.5(17) . . ?
H25b C25 O6 107.3(17) . . ?
H25b C25 C24 109.8(16) . . ?
H25b C25 H25a 108(2) . . ?
H26a C26 O7 110.21(14) . . ?
H26b C26 O7 110.21(15) . . ?
H26b C26 H26a 108.5 . . ?
C27 C26 O7 107.5(3) . . ?
C27 C26 H26a 110.2(3) . . ?
C27 C26 H26b 110.2(2) . . ?
H27a C27 C26 110.3(3) . . ?
H27b C27 C26 110.3(2) . . ?
H27b C27 H27a 108.6 . . ?
C28 C27 C26 107.0(3) . . ?
C28 C27 H27a 110.3(3) . . ?
C28 C27 H27b 110.3(3) . . ?
H28a C28 C27 110.6(3) . . ?
H28b C28 C27 110.6(3) . . ?
H28b C28 H28a 108.7 . . ?
C29 C28 C27 105.9(3) . . ?
C29 C28 H28a 110.6(2) . . ?
C29 C28 H28b 110.56(19) . . ?
C28 C29 O7 106.2(3) . . ?
H29a C29 O7 110.48(15) . . ?
H29a C29 C28 110.5(2) . . ?
H29b C29 O7 110.48(16) . . ?
H29b C29 C28 110.5(2) . . ?
H29b C29 H29a 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 O1 C23 C22 -62.99(16) . . . . ?
K1 O1 C24 C25 63.67(15) . . . . ?
K1 O2 C21 C20 60.08(14) . . . . ?
K1 O2 C22 C23 -38.37(16) . . . . ?
K1 O3 C19 C18 -68.18(14) . . . . ?
K1 O3 C20 C21 41.58(14) . . . . ?
K1 O4 C17 C16 41.34(15) . . . . ?
K1 O4 C18 C19 -19.33(15) . . . . ?
K1 O5 C15 C14 -51.14(14) . . . . ?
K1 O5 C16 C17 52.54(15) . . . . ?
K1 O6 C14 C15 -41.96(15) . . . . ?
K1 O6 C25 C24 32.13(16) . . . . ?
K1 O7 C26 C27 -108.5(3) . . . . ?
K1 O7 C29 C28 99.5(2) . . . . ?
K1 C19 O3 C20 -122.20(14) . . . . ?
K1 C19 C18 O4 12.97(14) . . . . ?
K1 C23 O1 C24 -116.92(17) . . . . ?
K1 C23 C22 O2 26.71(15) . . . . ?
K1 C24 O1 C23 117.11(17) . . . . ?
K1 C24 C25 O6 -21.49(15) . . . . ?
S1 C7 N1 C8 -7.9(2) . . . . ?
S1 C7 N2 C6 179.30(14) . . . . ?
O1 C23 C22 O2 70.2(2) . . . . ?
O1 C24 C25 O6 -65.4(2) . . . . ?
O2 C21 C20 O3 -68.04(19) . . . . ?
O3 C19 C18 O4 62.1(2) . . . . ?
O4 C17 C16 O5 -63.1(2) . . . . ?
O5 C15 C14 O6 62.0(2) . . . . ?
O7 C26 C27 C28 -7.1(3) . . . . ?
O7 C29 C28 C27 18.6(3) . . . . ?
N1 C7 N2 C6 -2.5(3) . . . . ?
N1 C8 C9 C10 173.5(2) . . . . ?
N1 C8 C13 C12 -172.3(2) . . . . ?
N2 C6 C1 C2 -179.0(2) . . . . ?
N2 C6 C5 C4 178.4(2) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C8 C13 C12 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C26 C27 C28 C29 -7.1(4) . . . . ?


_olex2_submission_original_sample_id ak1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.037
_oxdiff_exptl_absorpt_empirical_full_min 0.975
