# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2022

####################################################################### 
# 
# 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_oc2m-lw-ksalt
_database_code_depnum_ccdc_archive 'CCDC 2157856'
loop_
_audit_author_name
_audit_author_address
'Elric Engelage'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 K N O9'
_chemical_formula_sum            'C18 H28 K N O9'
_chemical_formula_weight         441.51

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   8.0124(7)
_cell_length_b                   8.0124(7)
_cell_length_c                   33.848(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2173.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    4311
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      26.5

_exptl_crystal_description       'cut block'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.601
_exptl_crystal_size_mid          0.488
_exptl_crystal_size_min          0.439
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 -2 0.2022
2 0 -1 0.3267
-2 0 1 0.2651
1 -1 1 0.3765
-1 1 -1 0.2017
1 0 -1 0.3294
-1 2 -2 0.1784
1 0 -2 0.3420
2 -2 -1 0.3713
1 -1 -2 0.3718
-1 1 2 0.2446
0 -1 1 0.3620
0 2 -1 0.1390
0 1 0 0.1361
0 1 1 0.1501
0 -1 -1 0.3383
1 2 -2 0.1786
0 -10 -23 0.3131
5 0 -43 0.3113
2 -7 -37 0.3231
-5 -1 43 0.2123
-2 7 36 0.1989
3 11 8 0.1499
-7 -9 -1 0.3835
0 -2 48 0.1533
5 5 38 0.2161
-6 -7 -26 0.3077
-6 -6 -33 0.2792
-1 0 -48 0.2815
3 5 -41 0.2552
5 8 -25 0.2315
-8 -2 -34 0.2221
1 -5 42 0.2243
5 -2 42 0.2168
9 4 25 0.2145
8 8 -9 0.2073
-5 2 -43 0.2262
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0246 1.0066 -2.0320 0.1428 0.1446 -0.0008
2.0244 0.0023 -1.0013 -0.1047 -0.1093 0.0961
-2.0244 -0.0023 1.0013 0.1047 0.1093 -0.0961
1.0134 -1.0079 1.0201 -0.0675 -0.1035 -0.0307
-1.0134 1.0079 -1.0201 0.0675 0.1035 0.0307
1.0126 0.0011 -1.0048 -0.0447 -0.0592 0.0536
-1.0151 2.0170 -2.0368 0.0750 0.1570 0.1039
1.0133 0.0010 -2.0132 -0.0294 -0.0682 0.0647
2.0291 -2.0160 -0.9848 -0.0890 -0.2342 -0.0281
1.0157 -1.0081 -2.0050 -0.0216 -0.1307 0.0026
-1.0157 1.0081 2.0050 0.0216 0.1307 -0.0026
0.0016 -1.0091 1.0167 -0.0075 -0.0534 -0.0732
-0.0040 2.0182 -1.0249 -0.0003 0.1159 0.1353
-0.0023 1.0092 -0.0083 -0.0078 0.0625 0.0621
-0.0031 1.0093 1.0001 -0.0231 0.0715 0.0510
0.0031 -1.0093 -1.0001 0.0231 -0.0715 -0.0510
1.0086 2.0194 -2.0298 -0.0450 0.0567 0.1889
-0.4524 -9.9550 -23.4377 0.4635 -0.8028 -0.3750
5.0319 0.2943 -43.1220 0.3562 -0.6169 0.7018
1.9280 -7.1628 -36.5383 0.4996 -0.8653 0.0404
-5.1612 -0.8518 42.7166 -0.3379 0.5852 -0.7372
-1.7989 7.3603 35.9542 -0.4999 0.8659 -0.0164
2.5552 10.9650 7.8575 -0.3589 0.6217 0.6961
-6.9606 -9.0271 -1.3274 0.5050 -0.2248 -0.8334
0.1111 -1.6175 47.6396 -0.7190 0.3201 -0.6169
4.8742 4.9430 38.1833 -0.9098 0.4051 0.0905
-6.3241 -7.2995 -25.5897 0.8228 -0.3663 -0.4345
-5.5987 -6.0727 -33.1831 0.8856 -0.3943 -0.2453
-1.4702 -0.1515 -47.7228 0.8150 -0.3628 0.4518
2.8924 5.2834 -40.8666 0.4086 -0.1819 0.8944
5.4340 8.0240 -25.3668 -0.0000 0.0000 1.0000
-7.9724 -1.5226 -33.7421 0.9983 0.0000 -0.0587
0.9078 -5.3783 42.2763 -0.6544 0.0000 -0.7562
5.1880 -1.9144 42.0700 -0.9326 0.0000 -0.3610
9.0424 3.6759 24.7778 -0.9424 -0.0000 0.3344
8.0946 7.7528 -8.7108 -0.4091 0.0000 0.9125
-4.6920 2.3985 -42.6661 0.9084 -0.0000 0.4181
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.857
_oxdiff_exptl_absorpt_empirical_full_max 1.318
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      170(2)
_diffrn_reflns_number            16269
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.542
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_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 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             4311
_reflns_number_gt                4084
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_max     0.918
_reflns_Friedel_fraction_full    0.926
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0592390000
_diffrn_orient_matrix_UB_12      -0.0080200000
_diffrn_orient_matrix_UB_13      -0.0152268000
_diffrn_orient_matrix_UB_21      -0.0496351000
_diffrn_orient_matrix_UB_22      0.0618634000
_diffrn_orient_matrix_UB_23      0.0089360000
_diffrn_orient_matrix_UB_31      0.0419826000
_diffrn_orient_matrix_UB_32      0.0615563000
_diffrn_orient_matrix_UB_33      -0.0109568000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     76.00 114.00   0.50    7.00    --   30.00  54.00-120.00   76
  2  ω    -16.00  11.00   0.50    7.00    --   30.00  54.00 -30.00   54
  3  ω    -68.00  43.00   0.50    7.00    --   30.00  54.00  60.00  222
  4  ω     94.00 119.00   0.50    7.00    --   30.00  54.00  60.00   50
  5  ω    -67.00 118.00   0.50    7.00    --   30.00  54.00 -60.00  370
  6  ω      7.00  32.00   0.50    7.00    --   30.00  54.00-180.00   50
  7  ω    -12.00  15.00   0.50    7.00    --   30.00  54.00  90.00   54
;
_diffrn_measurement_method       'ω scans'

_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material  
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_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)+(0.0493P)²+0.2345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1647 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4311
_refine_ls_number_parameters     262
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.57645(9) 1.05642(9) 0.51826(2) 0.03275(18) Uani 1 1 d . . . . .
O1 O 0.5181(3) 0.7946(3) 0.45972(8) 0.0394(6) Uani 1 1 d . . . . .
O2 O 0.2629(3) 0.9054(3) 0.50959(8) 0.0406(6) Uani 1 1 d . . . . .
O3 O 0.3144(3) 1.1475(3) 0.56810(9) 0.0409(6) Uani 1 1 d . . . . .
O5 O 0.8328(4) 1.2792(3) 0.50373(9) 0.0436(6) Uani 1 1 d . . . . .
O6 O 0.7685(3) 1.0396(3) 0.44656(8) 0.0395(6) Uani 1 1 d . . . . .
O8 O 0.7392(4) 1.0215(4) 0.59254(9) 0.0459(7) Uani 1 1 d . . . . .
O7 O 0.7660(5) 0.8175(4) 0.55241(10) 0.0601(9) Uani 1 1 d . . . . .
O9 O 0.8898(4) 0.8095(4) 0.60880(10) 0.0569(8) Uani 1 1 d . . . . .
O4 O 0.5748(3) 1.3763(3) 0.55471(8) 0.0410(6) Uani 1 1 d . . . . .
N1 N 0.7981(4) 0.8824(4) 0.58510(10) 0.0390(7) Uani 1 1 d . . . . .
C1 C 0.3495(5) 0.7439(4) 0.45419(12) 0.0359(8) Uani 1 1 d . . . . .
H1 H 0.290626 0.827587 0.437267 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2706(5) 0.7407(5) 0.49441(12) 0.0430(9) Uani 1 1 d . . . . .
H2A H 0.156792 0.693309 0.492619 0.052 Uiso 1 1 calc R U . . .
H2AB H 0.337291 0.669384 0.512346 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1717(6) 0.9077(7) 0.54538(13) 0.0569(13) Uani 1 1 d . . . . .
H3A H 0.230137 0.839858 0.565533 0.068 Uiso 1 1 calc R U . . .
H3AB H 0.059588 0.858913 0.541113 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1552(5) 1.0836(6) 0.55953(16) 0.0552(12) Uani 1 1 d . . . . .
H4A H 0.101145 1.152597 0.538908 0.066 Uiso 1 1 calc R U . . .
H4AB H 0.084603 1.086995 0.583525 0.066 Uiso 1 1 calc R U . . .
C5 C 0.3095(5) 1.3137(6) 0.58131(16) 0.0512(11) Uani 1 1 d . . . . .
H5A H 0.239390 1.322212 0.605307 0.061 Uiso 1 1 calc R U . . .
H5AB H 0.260692 1.386199 0.560640 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4834(6) 1.3683(6) 0.59034(13) 0.0464(10) Uani 1 1 d . . . . .
H6A H 0.481786 1.479310 0.603170 0.056 Uiso 1 1 calc R U . . .
H6AB H 0.536720 1.288060 0.608661 0.056 Uiso 1 1 calc R U . . .
C7 C 0.7435(5) 1.4188(5) 0.56152(12) 0.0387(8) Uani 1 1 d . . . . .
H7A H 0.798272 1.330604 0.577390 0.046 Uiso 1 1 calc R U . . .
H7AB H 0.750001 1.524955 0.576411 0.046 Uiso 1 1 calc R U . . .
C8 C 0.8299(5) 1.4368(5) 0.52290(13) 0.0433(9) Uani 1 1 d . . . . .
H8A H 0.770434 1.519171 0.506269 0.052 Uiso 1 1 calc R U . . .
H8AB H 0.945393 1.477064 0.527102 0.052 Uiso 1 1 calc R U . . .
C9 C 0.9137(6) 1.2833(6) 0.46672(14) 0.0520(11) Uani 1 1 d . . . . .
H9A H 1.025460 1.334742 0.469419 0.062 Uiso 1 1 calc R U . . .
H9AB H 0.847827 1.350363 0.447745 0.062 Uiso 1 1 calc R U . . .
C10 C 0.9300(5) 1.1072(6) 0.45214(14) 0.0483(10) Uani 1 1 d . . . . .
H10A H 0.992243 1.105586 0.426886 0.058 Uiso 1 1 calc R U . . .
H10B H 0.992332 1.039458 0.471643 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7770(6) 0.8758(6) 0.43164(15) 0.0487(10) Uani 1 1 d . . . . .
H11A H 0.831779 0.801715 0.451123 0.058 Uiso 1 1 calc R U . . .
H11B H 0.843438 0.874086 0.406986 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6024(6) 0.8154(5) 0.42350(12) 0.0450(10) Uani 1 1 d . . . . .
H12A H 0.542487 0.897515 0.406880 0.054 Uiso 1 1 calc R U . . .
H12B H 0.606274 0.707862 0.409112 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3346(5) 0.5723(4) 0.43557(10) 0.0326(7) Uani 1 1 d . . . . .
C14 C 0.4404(5) 0.4429(5) 0.44580(13) 0.0447(9) Uani 1 1 d . . . . .
H14 H 0.526560 0.461315 0.464576 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4216(6) 0.2871(5) 0.42889(13) 0.0459(10) Uani 1 1 d . . . . .
H15 H 0.494662 0.198544 0.435891 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2951(5) 0.2612(5) 0.40161(12) 0.0428(9) Uani 1 1 d . . . . .
H16 H 0.281889 0.154733 0.389674 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1902(5) 0.3877(5) 0.39192(12) 0.0434(9) Uani 1 1 d . . . . .
H17 H 0.103041 0.369452 0.373399 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2101(5) 0.5421(5) 0.40889(11) 0.0371(8) Uani 1 1 d . . . . .
H18 H 0.135783 0.629701 0.401949 0.045 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 O7 2.703(3) . ?
K1 O5 2.765(3) . ?
K1 O3 2.791(3) . ?
K1 O2 2.804(3) . ?
K1 O4 2.844(3) . ?
K1 O8 2.846(3) . ?
K1 O6 2.877(3) . ?
K1 O1 2.923(3) . ?
K1 N1 3.197(3) . ?
K1 C7 3.517(4) . ?
O1 C12 1.410(5) . ?
O1 C1 1.423(4) . ?
O2 C3 1.415(5) . ?
O2 C2 1.417(5) . ?
O3 C4 1.405(5) . ?
O3 C5 1.405(5) . ?
O5 C9 1.411(5) . ?
O5 C8 1.420(5) . ?
O6 C11 1.408(5) . ?
O6 C10 1.415(5) . ?
O8 N1 1.237(4) . ?
O7 N1 1.249(5) . ?
O9 N1 1.234(4) . ?
O4 C6 1.412(5) . ?
O4 C7 1.414(5) . ?
C1 C2 1.501(5) . ?
C1 C13 1.517(5) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.495(7) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C6 1.492(6) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.486(6) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.500(6) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.506(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.367(5) . ?
C13 C14 1.384(6) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.357(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

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
O7 K1 O5 96.65(10) . . ?
O7 K1 O3 110.45(10) . . ?
O5 K1 O3 119.83(8) . . ?
O7 K1 O2 104.05(10) . . ?
O5 K1 O2 157.73(9) . . ?
O3 K1 O2 60.13(8) . . ?
O7 K1 O4 117.07(9) . . ?
O5 K1 O4 59.93(8) . . ?
O3 K1 O4 59.90(8) . . ?
O2 K1 O4 115.46(8) . . ?
O7 K1 O8 45.19(9) . . ?
O5 K1 O8 83.13(9) . . ?
O3 K1 O8 80.58(9) . . ?
O2 K1 O8 117.42(9) . . ?
O4 K1 O8 72.99(8) . . ?
O7 K1 O6 91.54(10) . . ?
O5 K1 O6 58.87(8) . . ?
O3 K1 O6 157.63(9) . . ?
O2 K1 O6 111.76(8) . . ?
O4 K1 O6 114.25(8) . . ?
O8 K1 O6 119.71(9) . . ?
O7 K1 O1 82.63(9) . . ?
O5 K1 O1 117.49(8) . . ?
O3 K1 O1 118.50(8) . . ?
O2 K1 O1 58.40(7) . . ?
O4 K1 O1 160.02(9) . . ?
O8 K1 O1 126.99(9) . . ?
O6 K1 O1 58.68(7) . . ?
O7 K1 N1 22.50(9) . . ?
O5 K1 N1 89.71(9) . . ?
O3 K1 N1 95.99(9) . . ?
O2 K1 N1 112.56(9) . . ?
O4 K1 N1 95.09(9) . . ?
O8 K1 N1 22.68(8) . . ?
O6 K1 N1 106.22(9) . . ?
O1 K1 N1 104.80(9) . . ?
O7 K1 C7 101.10(10) . . ?
O5 K1 C7 42.12(9) . . ?
O3 K1 C7 79.56(9) . . ?
O2 K1 C7 137.81(9) . . ?
O4 K1 C7 22.67(9) . . ?
O8 K1 C7 62.54(9) . . ?
O6 K1 C7 100.74(9) . . ?
O1 K1 C7 159.33(9) . . ?
N1 K1 C7 81.60(9) . . ?
C12 O1 C1 112.0(3) . . ?
C12 O1 K1 115.4(2) . . ?
C1 O1 K1 116.5(2) . . ?
C3 O2 C2 110.2(3) . . ?
C3 O2 K1 111.6(2) . . ?
C2 O2 K1 113.6(2) . . ?
C4 O3 C5 112.7(3) . . ?
C4 O3 K1 117.6(2) . . ?
C5 O3 K1 117.5(2) . . ?
C9 O5 C8 113.1(3) . . ?
C9 O5 K1 120.9(2) . . ?
C8 O5 K1 118.7(2) . . ?
C11 O6 C10 111.2(3) . . ?
C11 O6 K1 111.8(2) . . ?
C10 O6 K1 111.0(2) . . ?
N1 O8 K1 94.8(2) . . ?
N1 O7 K1 101.5(2) . . ?
C6 O4 C7 111.6(3) . . ?
C6 O4 K1 109.4(2) . . ?
C7 O4 K1 106.5(2) . . ?
O9 N1 O8 121.4(4) . . ?
O9 N1 O7 120.1(4) . . ?
O8 N1 O7 118.5(3) . . ?
O9 N1 K1 175.5(3) . . ?
O8 N1 K1 62.5(2) . . ?
O7 N1 K1 56.0(2) . . ?
O1 C1 C2 106.6(3) . . ?
O1 C1 C13 112.9(3) . . ?
C2 C1 C13 109.1(3) . . ?
O1 C1 H1 109.4 . . ?
C2 C1 H1 109.4 . . ?
C13 C1 H1 109.4 . . ?
O2 C2 C1 109.3(3) . . ?
O2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O2 C2 H2AB 109.8 . . ?
C1 C2 H2AB 109.8 . . ?
H2A C2 H2AB 108.3 . . ?
O2 C3 C4 109.4(4) . . ?
O2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
O2 C3 H3AB 109.8 . . ?
C4 C3 H3AB 109.8 . . ?
H3A C3 H3AB 108.2 . . ?
O3 C4 C3 109.2(4) . . ?
O3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O3 C4 H4AB 109.8 . . ?
C3 C4 H4AB 109.8 . . ?
H4A C4 H4AB 108.3 . . ?
O3 C5 C6 108.5(3) . . ?
O3 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
O3 C5 H5AB 110.0 . . ?
C6 C5 H5AB 110.0 . . ?
H5A C5 H5AB 108.4 . . ?
O4 C6 C5 108.8(4) . . ?
O4 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
O4 C6 H6AB 109.9 . . ?
C5 C6 H6AB 109.9 . . ?
H6A C6 H6AB 108.3 . . ?
O4 C7 C8 109.0(3) . . ?
O4 C7 K1 50.86(16) . . ?
C8 C7 K1 83.7(2) . . ?
O4 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
K1 C7 H7A 78.8 . . ?
O4 C7 H7AB 109.9 . . ?
C8 C7 H7AB 109.9 . . ?
K1 C7 H7AB 160.3 . . ?
H7A C7 H7AB 108.3 . . ?
O5 C8 C7 108.9(3) . . ?
O5 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O5 C8 H8AB 109.9 . . ?
C7 C8 H8AB 109.9 . . ?
H8A C8 H8AB 108.3 . . ?
O5 C9 C10 108.1(3) . . ?
O5 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
O5 C9 H9AB 110.1 . . ?
C10 C9 H9AB 110.1 . . ?
H9A C9 H9AB 108.4 . . ?
O6 C10 C9 108.9(4) . . ?
O6 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
O6 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O6 C11 C12 108.7(3) . . ?
O6 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
O6 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O1 C12 C11 108.9(3) . . ?
O1 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O1 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C18 C13 C14 118.6(3) . . ?
C18 C13 C1 119.5(3) . . ?
C14 C13 C1 121.8(3) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 121.4(4) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_oc2m-lw-m-50-cu
_database_code_depnum_ccdc_archive 'CCDC 2157857'
loop_
_audit_author_name
_audit_author_address
'Elric Engelage'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H32 K N O9'
_chemical_formula_weight         517.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6493(4)
_cell_length_b                   11.3747(5)
_cell_length_c                   23.4471(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2573.50(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4539
_cell_measurement_theta_min      3.8
_cell_measurement_theta_max      66.5

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             1092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.071
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 2 0.1376
-1 -2 -2 0.1381
0 -1 1 0.0851
0 -1 -2 0.0702
0 1 2 0.1048
0 -1 2 0.0682
0 1 -2 0.0757
1 0 -2 0.1285
-1 0 2 0.1078
1 0 1 0.1358
-1 0 -1 0.1327
0 0 1 0.0343
0 0 -1 0.0368
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0027 2.0002 1.9965 -0.3169 0.0682 -0.1062
-1.0027 -2.0002 -1.9965 0.3169 -0.0682 0.1062
-0.0009 -0.9997 1.0030 0.0388 -0.0053 0.1454
-0.0013 -1.0006 -1.9989 0.1766 0.0628 0.0219
0.0013 1.0006 1.9989 -0.1766 -0.0628 -0.0219
-0.0008 -0.9994 2.0036 -0.0072 -0.0279 0.1866
0.0008 0.9994 -2.0036 0.0072 0.0279 -0.1866
1.0002 -0.0010 -2.0014 0.0363 0.1938 -0.0623
-1.0002 0.0010 2.0014 -0.0363 -0.1938 0.0623
1.0006 -0.0001 1.0005 -0.1015 0.1258 0.0612
-1.0006 0.0001 -1.0005 0.1015 -0.1258 -0.0612
0.0001 0.0003 1.0006 -0.0459 -0.0227 0.0412
-0.0001 -0.0003 -1.0006 0.0459 0.0227 -0.0412
_exptl_absorpt_coefficient_mu    2.252
_shelx_estimated_absorpt_T_min   0.555
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.722
_oxdiff_exptl_absorpt_empirical_full_max 1.915
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      292.8(4)
_diffrn_ambient_environment      air
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            8501
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.770
_diffrn_reflns_theta_max         66.494
_diffrn_reflns_theta_full        66.494
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4539
_reflns_number_gt                3880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0555850000
_diffrn_orient_matrix_UB_12      -0.0847618000
_diffrn_orient_matrix_UB_13      -0.0458776000
_diffrn_orient_matrix_UB_21      0.1483734000
_diffrn_orient_matrix_UB_22      -0.0176264000
_diffrn_orient_matrix_UB_23      -0.0226815000
_diffrn_orient_matrix_UB_31      0.0199517000
_diffrn_orient_matrix_UB_32      -0.1041737000
_diffrn_orient_matrix_UB_33      0.0411667000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -58.00   1.00    2.00    --  -41.22-158.00  94.00   35
  2  ω     21.00  95.00   1.00    2.00    --   41.22  37.00  90.00   74
  3  ω    -30.00  70.00   1.00    2.00    --   41.22 -57.00 -90.00  100
  4  ω     30.00 108.00   1.00   10.00    --  106.28 -94.00 -30.00   78
  5  ω     28.00  55.00   1.00   10.00    --  106.28-111.00  90.00   27
  6  ω     79.00 153.00   1.00   10.00    --  106.28  77.00-120.00   74
  7  ω     36.00  88.00   1.00   10.00    --  106.28 -45.00 150.00   52
  8  ω     65.00  93.00   1.00   10.00    --  106.28-111.00  90.00   28
  9  ω     30.00 157.00   1.00   10.00    --  106.28   0.00-120.00  127
;
_diffrn_measurement_method       'ω scans'

_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material  
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_refine_special_details          syn
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1412 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(9)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4539
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.62957(9) 0.53281(7) 0.52512(3) 0.0578(2) Uani 1 1 d . . . . .
O1 O 0.5007(3) 0.5594(2) 0.63931(10) 0.0510(6) Uani 1 1 d . . . . .
O2 O 0.4207(3) 0.3808(3) 0.55594(13) 0.0721(8) Uani 1 1 d . . . . .
O3 O 0.4441(4) 0.4142(3) 0.44015(13) 0.0761(9) Uani 1 1 d . . . . .
O4 O 0.6485(3) 0.5689(3) 0.40424(12) 0.0728(8) Uani 1 1 d . . . . .
O5 O 0.7118(3) 0.7465(3) 0.48274(11) 0.0642(7) Uani 1 1 d . . . . .
O6 O 0.6950(3) 0.7148(2) 0.60111(10) 0.0522(6) Uani 1 1 d . . . . .
O7 O 0.9153(4) 0.4947(4) 0.52133(18) 0.1002(11) Uani 1 1 d . . . . .
O8 O 0.8313(4) 0.4482(3) 0.60267(16) 0.0846(9) Uani 1 1 d . . . . .
O9 O 1.0418(4) 0.5052(6) 0.5962(2) 0.140(2) Uani 1 1 d . . . . .
N1 N 0.9308(4) 0.4825(4) 0.5734(2) 0.0779(11) Uani 1 1 d . . . . .
C1 C 0.5436(4) 0.6082(3) 0.73880(15) 0.0483(8) Uani 1 1 d . . . . .
C2 C 0.4203(4) 0.6667(3) 0.75045(17) 0.0567(9) Uani 1 1 d . . . . .
H2 H 0.372103 0.702297 0.720761 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3681(5) 0.6731(4) 0.80499(19) 0.0671(10) Uani 1 1 d . . . . .
H3 H 0.285832 0.713069 0.812069 0.080 Uiso 1 1 calc R U . . .
C4 C 0.4388(5) 0.6198(4) 0.84900(19) 0.0703(11) Uani 1 1 d . . . . .
H4 H 0.404079 0.623337 0.885963 0.084 Uiso 1 1 calc R U . . .
C5 C 0.5594(5) 0.5620(4) 0.83836(19) 0.0735(12) Uani 1 1 d . . . . .
H5 H 0.606818 0.526347 0.868235 0.088 Uiso 1 1 calc R U . . .
C6 C 0.6121(4) 0.5557(4) 0.78384(17) 0.0605(9) Uani 1 1 d . . . . .
H6 H 0.694627 0.515661 0.777287 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6013(3) 0.6026(3) 0.67882(15) 0.0461(7) Uani 1 1 d . . . . .
H7 H 0.680887 0.548980 0.678705 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6506(4) 0.7240(3) 0.65928(14) 0.0454(7) Uani 1 1 d . . . . .
H8 H 0.572895 0.779295 0.661464 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7090(5) 0.8277(3) 0.57454(17) 0.0608(10) Uani 1 1 d . . . . .
H9A H 0.756157 0.881514 0.600086 0.073 Uiso 1 1 calc R U . . .
H9B H 0.618203 0.859715 0.565949 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7897(5) 0.8136(4) 0.52142(19) 0.0713(11) Uani 1 1 d . . . . .
H10A H 0.809867 0.890125 0.505119 0.086 Uiso 1 1 calc R U . . .
H10B H 0.876822 0.774537 0.529532 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7799(6) 0.7365(5) 0.4293(2) 0.0866(15) Uani 1 1 d . . . . .
H11A H 0.860776 0.686381 0.432899 0.104 Uiso 1 1 calc R U . . .
H11B H 0.810136 0.813400 0.416408 0.104 Uiso 1 1 calc R U . . .
C12 C 0.6820(7) 0.6857(5) 0.3882(2) 0.0878(16) Uani 1 1 d . . . . .
H12A H 0.598342 0.732937 0.386935 0.105 Uiso 1 1 calc R U . . .
H12B H 0.723016 0.685836 0.350380 0.105 Uiso 1 1 calc R U . . .
C13 C 0.5559(5) 0.5159(5) 0.36610(18) 0.0783(14) Uani 1 1 d . . . . .
H13A H 0.599035 0.507821 0.328940 0.094 Uiso 1 1 calc R U . . .
H13B H 0.473841 0.564473 0.361933 0.094 Uiso 1 1 calc R U . . .
C14 C 0.5169(6) 0.3987(5) 0.3884(2) 0.0848(15) Uani 1 1 d . . . . .
H14A H 0.458873 0.358056 0.360967 0.102 Uiso 1 1 calc R U . . .
H14B H 0.599348 0.351835 0.394881 0.102 Uiso 1 1 calc R U . . .
C15 C 0.3989(7) 0.3062(4) 0.4628(2) 0.0883(15) Uani 1 1 d . . . . .
H15A H 0.477750 0.254922 0.469084 0.106 Uiso 1 1 calc R U . . .
H15B H 0.336746 0.267952 0.436103 0.106 Uiso 1 1 calc R U . . .
C16 C 0.3265(6) 0.3273(5) 0.5172(2) 0.0854(15) Uani 1 1 d . . . . .
H16A H 0.247396 0.378400 0.511043 0.102 Uiso 1 1 calc R U . . .
H16B H 0.293235 0.253495 0.532787 0.102 Uiso 1 1 calc R U . . .
C17 C 0.3648(5) 0.3922(4) 0.61122(18) 0.0656(10) Uani 1 1 d . . . . .
H17A H 0.331828 0.316613 0.624684 0.079 Uiso 1 1 calc R U . . .
H17B H 0.287261 0.446535 0.610735 0.079 Uiso 1 1 calc R U . . .
C18 C 0.4751(5) 0.4369(3) 0.64942(17) 0.0604(10) Uani 1 1 d . . . . .
H18A H 0.447538 0.425633 0.688824 0.072 Uiso 1 1 calc R U . . .
H18B H 0.559686 0.392719 0.643016 0.072 Uiso 1 1 calc R U . . .
C19 C 0.7652(4) 0.7667(3) 0.69740(14) 0.0452(7) Uani 1 1 d . . . . .
C20 C 0.7513(4) 0.8691(3) 0.72866(15) 0.0533(8) Uani 1 1 d . . . . .
H20 H 0.672050 0.914837 0.724477 0.064 Uiso 1 1 calc R U . . .
C21 C 0.8548(5) 0.9045(4) 0.76634(17) 0.0664(11) Uani 1 1 d . . . . .
H21 H 0.844009 0.973342 0.787254 0.080 Uiso 1 1 calc R U . . .
C22 C 0.9722(5) 0.8386(4) 0.77274(18) 0.0653(10) Uani 1 1 d . . . . .
H22 H 1.040302 0.861428 0.798532 0.078 Uiso 1 1 calc R U . . .
C23 C 0.9889(4) 0.7377(4) 0.74060(17) 0.0618(10) Uani 1 1 d . . . . .
H23 H 1.069563 0.693639 0.744271 0.074 Uiso 1 1 calc R U . . .
C24 C 0.8872(4) 0.7018(3) 0.70313(16) 0.0534(8) Uani 1 1 d . . . . .
H24 H 0.899953 0.634068 0.681571 0.064 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 O5 2.743(3) . ?
K1 O2 2.752(3) . ?
K1 O7 2.792(4) . ?
K1 O6 2.803(3) . ?
K1 O8 2.832(4) . ?
K1 O4 2.869(3) . ?
K1 O1 2.968(3) . ?
K1 O3 2.999(3) . ?
K1 N1 3.172(4) . ?
K1 C18 3.450(4) . ?
K1 C11 3.539(5) . ?
O1 C7 1.429(4) . ?
O1 C18 1.435(4) . ?
O2 C17 1.410(5) . ?
O2 C16 1.422(5) . ?
O3 C15 1.408(6) . ?
O3 C14 1.413(6) . ?
O4 C13 1.401(6) . ?
O4 C12 1.419(7) . ?
O5 C10 1.404(5) . ?
O5 C11 1.419(5) . ?
O6 C8 1.433(4) . ?
O6 C9 1.433(4) . ?
O7 N1 1.238(5) . ?
O8 N1 1.244(5) . ?
O9 N1 1.225(6) . ?
C1 C6 1.382(5) . ?
C1 C2 1.390(5) . ?
C1 C7 1.514(5) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.532(4) . ?
C7 H7 0.9800 . ?
C8 C19 1.502(5) . ?
C8 H8 0.9800 . ?
C9 C10 1.478(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.469(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.481(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.474(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.481(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.383(5) . ?
C19 C24 1.396(5) . ?
C20 C21 1.393(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

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
O5 K1 O2 149.72(11) . . ?
O5 K1 O7 80.82(11) . . ?
O2 K1 O7 129.34(12) . . ?
O5 K1 O6 60.72(8) . . ?
O2 K1 O6 117.50(8) . . ?
O7 K1 O6 84.99(11) . . ?
O5 K1 O8 109.58(11) . . ?
O2 K1 O8 96.96(11) . . ?
O7 K1 O8 44.70(11) . . ?
O6 K1 O8 71.84(9) . . ?
O5 K1 O4 59.81(9) . . ?
O2 K1 O4 113.32(9) . . ?
O7 K1 O4 85.86(11) . . ?
O6 K1 O4 120.52(8) . . ?
O8 K1 O4 129.71(11) . . ?
O5 K1 O1 110.96(8) . . ?
O2 K1 O1 61.33(8) . . ?
O7 K1 O1 117.28(10) . . ?
O6 K1 O1 56.33(7) . . ?
O8 K1 O1 75.13(9) . . ?
O4 K1 O1 154.59(9) . . ?
O5 K1 O3 109.30(9) . . ?
O2 K1 O3 56.96(9) . . ?
O7 K1 O3 119.89(11) . . ?
O6 K1 O3 152.72(9) . . ?
O8 K1 O3 133.14(10) . . ?
O4 K1 O3 56.37(9) . . ?
O1 K1 O3 113.27(8) . . ?
O5 K1 N1 91.39(11) . . ?
O2 K1 N1 117.65(11) . . ?
O7 K1 N1 22.84(11) . . ?
O6 K1 N1 72.56(10) . . ?
O8 K1 N1 23.02(10) . . ?
O4 K1 N1 108.66(12) . . ?
O1 K1 N1 94.62(10) . . ?
O3 K1 N1 134.66(10) . . ?
O5 K1 C18 135.32(9) . . ?
O2 K1 C18 42.55(9) . . ?
O7 K1 C18 113.84(12) . . ?
O6 K1 C18 78.10(8) . . ?
O8 K1 C18 69.33(11) . . ?
O4 K1 C18 155.09(10) . . ?
O1 K1 C18 24.38(8) . . ?
O3 K1 C18 99.27(10) . . ?
N1 K1 C18 92.14(12) . . ?
O5 K1 C11 21.74(11) . . ?
O2 K1 C11 151.45(12) . . ?
O7 K1 C11 71.13(14) . . ?
O6 K1 C11 80.07(10) . . ?
O8 K1 C11 110.39(13) . . ?
O4 K1 C11 41.69(11) . . ?
O1 K1 C11 132.67(11) . . ?
O3 K1 C11 96.75(11) . . ?
N1 K1 C11 88.22(13) . . ?
C18 K1 C11 156.98(12) . . ?
C7 O1 C18 110.1(3) . . ?
C7 O1 K1 109.58(19) . . ?
C18 O1 K1 97.0(2) . . ?
C17 O2 C16 112.5(3) . . ?
C17 O2 K1 117.6(2) . . ?
C16 O2 K1 124.7(3) . . ?
C15 O3 C14 111.7(4) . . ?
C15 O3 K1 109.1(3) . . ?
C14 O3 K1 109.3(3) . . ?
C13 O4 C12 112.2(4) . . ?
C13 O4 K1 121.9(3) . . ?
C12 O4 K1 114.3(3) . . ?
C10 O5 C11 111.4(3) . . ?
C10 O5 K1 113.8(2) . . ?
C11 O5 K1 112.5(3) . . ?
C8 O6 C9 112.1(3) . . ?
C8 O6 K1 126.29(18) . . ?
C9 O6 K1 114.0(2) . . ?
N1 O7 K1 96.1(3) . . ?
N1 O8 K1 94.0(3) . . ?
O9 N1 O7 120.9(5) . . ?
O9 N1 O8 120.0(5) . . ?
O7 N1 O8 119.1(4) . . ?
O9 N1 K1 156.8(4) . . ?
O7 N1 K1 61.1(2) . . ?
O8 N1 K1 63.0(2) . . ?
C6 C1 C2 117.8(4) . . ?
C6 C1 C7 121.0(3) . . ?
C2 C1 C7 121.2(3) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O1 C7 C1 111.5(3) . . ?
O1 C7 C8 109.1(3) . . ?
C1 C7 C8 110.7(3) . . ?
O1 C7 H7 108.5 . . ?
C1 C7 H7 108.5 . . ?
C8 C7 H7 108.5 . . ?
O6 C8 C19 111.7(3) . . ?
O6 C8 C7 108.1(3) . . ?
C19 C8 C7 110.0(3) . . ?
O6 C8 H8 109.0 . . ?
C19 C8 H8 109.0 . . ?
C7 C8 H8 109.0 . . ?
O6 C9 C10 108.6(3) . . ?
O6 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
O6 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
O5 C10 C9 108.7(3) . . ?
O5 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
O5 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O5 C11 C12 108.2(4) . . ?
O5 C11 K1 45.7(2) . . ?
C12 C11 K1 84.0(3) . . ?
O5 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
K1 C11 H11A 83.7 . . ?
O5 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
K1 C11 H11B 155.7 . . ?
H11A C11 H11B 108.4 . . ?
O4 C12 C11 109.9(4) . . ?
O4 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O4 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O4 C13 C14 108.9(4) . . ?
O4 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
O4 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O3 C14 C13 108.5(4) . . ?
O3 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
O3 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
O3 C15 C16 109.3(4) . . ?
O3 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
O3 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
O2 C16 C15 108.6(4) . . ?
O2 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
O2 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.3 . . ?
O2 C17 C18 108.2(3) . . ?
O2 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
O2 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O1 C18 C17 110.9(3) . . ?
O1 C18 K1 58.61(17) . . ?
C17 C18 K1 84.7(2) . . ?
O1 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
K1 C18 H18A 164.8 . . ?
O1 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
K1 C18 H18B 70.7 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C24 118.4(3) . . ?
C20 C19 C8 121.1(3) . . ?
C24 C19 C8 120.5(3) . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.037



