# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_fm3m
_database_code_depnum_ccdc_archive 'CCDC 2168158'
loop_
_audit_author_name
_audit_author_address
'Richard Wilson'
;Argonne National Laboratory
United States of America
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H24 Am K N8 O18'
_chemical_formula_weight         802.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Am Am -7.8990 4.5130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

_cell_length_a                   13.7426(11)
_cell_length_b                   13.7426(11)
_cell_length_c                   13.7426(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2595.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11716
_cell_measurement_theta_min      2.567
_cell_measurement_theta_max      32.974

_exptl_crystal_description       Prism
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.205
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11716
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.567
_diffrn_reflns_theta_max         32.974
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             297
_reflns_number_gt                297
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX II'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         297
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0134
_refine_ls_wR_factor_ref         0.0314
_refine_ls_wR_factor_gt          0.0314
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
Am1 Am 0.0000 0.0000 0.0000 0.02548(9) Uani 1 48 d S T P . .
K1 K 0.0000 0.0000 0.5000 0.0278(3) Uani 1 48 d S T P . .
N1 N 0.0000 0.0000 0.2196(3) 0.0580(10) Uani 1 8 d S T P . .
O1 O 0.0781(2) 0.0000 0.1725(2) 0.0565(7) Uani 0.5 2 d S T P . .
N2 N 0.2500 0.2500 0.2500 0.0396(12) Uani 1 24 d S T P . .
C1 C 0.3214(5) 0.2156(9) 0.1786(5) 0.108(6) Uani 0.3333 2 d S T P . .
O2 O 0.0000 0.0243(14) 0.3085(3) 0.068(6) Uani 0.25 2 d S T P . .


_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
Am1 O1 2.602(3) . ?
Am1 O1 2.602(3) 118 ?
Am1 O1 2.602(3) 97 ?
Am1 O1 2.602(3) 22 ?
Am1 O1 2.602(3) 113 ?
Am1 O1 2.602(3) 5 ?
Am1 O1 2.602(3) 101 ?
Am1 O1 2.602(3) 17 ?
Am1 O1 2.602(3) 110 ?
Am1 O1 2.602(3) 9 ?
Am1 O1 2.602(3) 105 ?
Am1 O1 2.602(3) 14 ?
K1 O2 2.652(5) 137 ?
K1 O2 2.652(5) 41_545 ?
K1 O2 2.652(5) 130 ?
K1 O2 2.652(5) 34_545 ?
K1 O2 2.652(5) 150 ?
K1 O2 2.652(5) 54_455 ?
K1 O2 2.652(5) 166 ?
K1 O2 2.652(5) 70_455 ?
K1 O2 2.652(5) 109 ?
K1 O2 2.652(5) 13_556 ?
K1 O2 2.652(5) 2 ?
K1 O2 2.652(5) 98_556 ?
N1 O1 1.254(4) . ?
N1 O1 1.254(4) 109 ?
N1 O1 1.254(4) 2 ?
N1 O1 1.254(4) 110 ?
N1 O2 1.267(8) . ?
N1 O2 1.267(8) 110 ?
N1 O2 1.267(8) 2 ?
N1 O2 1.267(8) 109 ?
O1 O1 1.518(5) 109 ?
O1 O1 1.518(5) 110 ?
O1 O1 1.834(7) 22 ?
N2 C1 1.466(9) . ?
N2 C1 1.466(9) 84 ?
N2 C1 1.466(9) 56 ?
N2 C1 1.466(9) 28 ?
N2 C1 1.466(9) 74 ?
N2 C1 1.466(9) 58 ?
N2 C1 1.466(9) 30 ?
N2 C1 1.466(9) 5 ?
N2 C1 1.466(9) 51 ?
N2 C1 1.466(9) 9 ?
N2 C1 1.466(9) 79 ?
N2 C1 1.466(9) 35 ?
C1 C1 0.72(2) 58 ?
C1 C1 0.72(2) 79 ?
O2 O2 0.47(3) 109 ?
O2 O2 0.47(3) 110 ?
O2 O2 0.67(4) 2 ?

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 Am1 O1 138.72(15) . 118 ?
O1 Am1 O1 180.0 . 97 ?
O1 Am1 O1 41.28(15) 118 97 ?
O1 Am1 O1 41.28(15) . 22 ?
O1 Am1 O1 180.00(15) 118 22 ?
O1 Am1 O1 138.72(15) 97 22 ?
O1 Am1 O1 99.79(6) . 113 ?
O1 Am1 O1 67.93(5) 118 113 ?
O1 Am1 O1 80.20(6) 97 113 ?
O1 Am1 O1 112.07(5) 22 113 ?
O1 Am1 O1 67.93(5) . 5 ?
O1 Am1 O1 146.09(10) 118 5 ?
O1 Am1 O1 112.07(5) 97 5 ?
O1 Am1 O1 33.91(10) 22 5 ?
O1 Am1 O1 138.72(15) 113 5 ?
O1 Am1 O1 112.07(5) . 101 ?
O1 Am1 O1 33.91(10) 118 101 ?
O1 Am1 O1 67.93(5) 97 101 ?
O1 Am1 O1 146.09(10) 22 101 ?
O1 Am1 O1 41.28(15) 113 101 ?
O1 Am1 O1 180.00(15) 5 101 ?
O1 Am1 O1 80.21(6) . 17 ?
O1 Am1 O1 112.07(5) 118 17 ?
O1 Am1 O1 99.80(6) 97 17 ?
O1 Am1 O1 67.93(5) 22 17 ?
O1 Am1 O1 180.00(6) 113 17 ?
O1 Am1 O1 41.28(15) 5 17 ?
O1 Am1 O1 138.72(15) 101 17 ?
O1 Am1 O1 33.91(10) . 110 ?
O1 Am1 O1 112.07(5) 118 110 ?
O1 Am1 O1 146.09(10) 97 110 ?
O1 Am1 O1 67.93(5) 22 110 ?
O1 Am1 O1 112.07(5) 113 110 ?
O1 Am1 O1 80.20(6) 5 110 ?
O1 Am1 O1 99.80(6) 101 110 ?
O1 Am1 O1 67.93(5) 17 110 ?
O1 Am1 O1 67.93(5) . 9 ?
O1 Am1 O1 99.80(6) 118 9 ?
O1 Am1 O1 112.07(5) 97 9 ?
O1 Am1 O1 80.20(6) 22 9 ?
O1 Am1 O1 146.09(10) 113 9 ?
O1 Am1 O1 67.93(5) 5 9 ?
O1 Am1 O1 112.07(5) 101 9 ?
O1 Am1 O1 33.91(10) 17 9 ?
O1 Am1 O1 41.28(15) 110 9 ?
O1 Am1 O1 112.07(5) . 105 ?
O1 Am1 O1 80.20(6) 118 105 ?
O1 Am1 O1 67.93(5) 97 105 ?
O1 Am1 O1 99.80(6) 22 105 ?
O1 Am1 O1 33.91(10) 113 105 ?
O1 Am1 O1 112.07(5) 5 105 ?
O1 Am1 O1 67.93(5) 101 105 ?
O1 Am1 O1 146.09(10) 17 105 ?
O1 Am1 O1 138.72(15) 110 105 ?
O1 Am1 O1 180.00(15) 9 105 ?
O1 Am1 O1 146.09(10) . 14 ?
O1 Am1 O1 67.93(5) 118 14 ?
O1 Am1 O1 33.91(10) 97 14 ?
O1 Am1 O1 112.07(5) 22 14 ?
O1 Am1 O1 67.93(5) 113 14 ?
O1 Am1 O1 99.80(6) 5 14 ?
O1 Am1 O1 80.20(6) 101 14 ?
O1 Am1 O1 112.07(5) 17 14 ?
O1 Am1 O1 180.00(6) 110 14 ?
O1 Am1 O1 138.72(15) 9 14 ?
O1 Am1 O1 41.28(15) 105 14 ?
O2 K1 O2 180.0 137 41_545 ?
O2 K1 O2 10.2(6) 137 130 ?
O2 K1 O2 169.8(6) 41_545 130 ?
O2 K1 O2 169.8(6) 137 34_545 ?
O2 K1 O2 10.2(6) 41_545 34_545 ?
O2 K1 O2 180.0 130 34_545 ?
O2 K1 O2 89.09(10) 137 150 ?
O2 K1 O2 90.91(10) 41_545 150 ?
O2 K1 O2 82.8(4) 130 150 ?
O2 K1 O2 97.2(4) 34_545 150 ?
O2 K1 O2 90.91(10) 137 54_455 ?
O2 K1 O2 89.09(10) 41_545 54_455 ?
O2 K1 O2 97.2(4) 130 54_455 ?
O2 K1 O2 82.8(4) 34_545 54_455 ?
O2 K1 O2 180.0 150 54_455 ?
O2 K1 O2 82.8(4) 137 166 ?
O2 K1 O2 97.2(4) 41_545 166 ?
O2 K1 O2 75.5(8) 130 166 ?
O2 K1 O2 104.5(8) 34_545 166 ?
O2 K1 O2 10.2(6) 150 166 ?
O2 K1 O2 169.8(6) 54_455 166 ?
O2 K1 O2 97.2(4) 137 70_455 ?
O2 K1 O2 82.8(4) 41_545 70_455 ?
O2 K1 O2 104.5(8) 130 70_455 ?
O2 K1 O2 75.5(8) 34_545 70_455 ?
O2 K1 O2 169.8(6) 150 70_455 ?
O2 K1 O2 10.2(6) 54_455 70_455 ?
O2 K1 O2 180.0 166 70_455 ?
O2 K1 O2 97.2(4) 137 109 ?
O2 K1 O2 82.8(4) 41_545 109 ?
O2 K1 O2 90.91(10) 130 109 ?
O2 K1 O2 89.09(10) 34_545 109 ?
O2 K1 O2 104.5(8) 150 109 ?
O2 K1 O2 75.5(8) 54_455 109 ?
O2 K1 O2 97.2(4) 166 109 ?
O2 K1 O2 82.8(4) 70_455 109 ?
O2 K1 O2 82.8(4) 137 13_556 ?
O2 K1 O2 97.2(4) 41_545 13_556 ?
O2 K1 O2 89.09(10) 130 13_556 ?
O2 K1 O2 90.91(10) 34_545 13_556 ?
O2 K1 O2 75.5(8) 150 13_556 ?
O2 K1 O2 104.5(8) 54_455 13_556 ?
O2 K1 O2 82.8(4) 166 13_556 ?
O2 K1 O2 97.2(4) 70_455 13_556 ?
O2 K1 O2 180.0 109 13_556 ?
O2 K1 O2 104.5(8) 137 2 ?
O2 K1 O2 75.5(8) 41_545 2 ?
O2 K1 O2 97.2(4) 130 2 ?
O2 K1 O2 82.8(4) 34_545 2 ?
O2 K1 O2 97.2(4) 150 2 ?
O2 K1 O2 82.8(4) 54_455 2 ?
O2 K1 O2 90.91(10) 166 2 ?
O2 K1 O2 89.09(10) 70_455 2 ?
O2 K1 O2 10.2(6) 109 2 ?
O2 K1 O2 169.8(6) 13_556 2 ?
O2 K1 O2 75.5(8) 137 98_556 ?
O2 K1 O2 104.5(8) 41_545 98_556 ?
O2 K1 O2 82.8(4) 130 98_556 ?
O2 K1 O2 97.2(4) 34_545 98_556 ?
O2 K1 O2 82.8(4) 150 98_556 ?
O2 K1 O2 97.2(4) 54_455 98_556 ?
O2 K1 O2 89.09(10) 166 98_556 ?
O2 K1 O2 90.91(10) 70_455 98_556 ?
O2 K1 O2 169.8(6) 109 98_556 ?
O2 K1 O2 10.2(6) 13_556 98_556 ?
O2 K1 O2 180.0 2 98_556 ?
O1 N1 O1 74.51(19) . 109 ?
O1 N1 O1 117.8(4) . 2 ?
O1 N1 O1 74.51(19) 109 2 ?
O1 N1 O1 74.51(19) . 110 ?
O1 N1 O1 117.8(4) 109 110 ?
O1 N1 O1 74.51(19) 2 110 ?
O1 N1 O2 119.9(2) . . ?
O1 N1 O2 136.4(8) 109 . ?
O1 N1 O2 119.9(2) 2 . ?
O1 N1 O2 105.8(8) 110 . ?
O1 N1 O2 105.8(8) . 110 ?
O1 N1 O2 119.9(2) 109 110 ?
O1 N1 O2 136.4(8) 2 110 ?
O1 N1 O2 119.9(2) 110 110 ?
O2 N1 O2 21.5(11) . 110 ?
O1 N1 O2 119.9(2) . 2 ?
O1 N1 O2 105.8(8) 109 2 ?
O1 N1 O2 119.9(2) 2 2 ?
O1 N1 O2 136.4(8) 110 2 ?
O2 N1 O2 30.6(16) . 2 ?
O2 N1 O2 21.5(11) 110 2 ?
O1 N1 O2 136.4(8) . 109 ?
O1 N1 O2 119.9(2) 109 109 ?
O1 N1 O2 105.8(8) 2 109 ?
O1 N1 O2 119.9(2) 110 109 ?
O2 N1 O2 21.5(11) . 109 ?
O2 N1 O2 30.6(16) 110 109 ?
O2 N1 O2 21.5(11) 2 109 ?
N1 O1 O1 52.75(10) . 109 ?
N1 O1 O1 52.75(10) . 110 ?
O1 O1 O1 90.0 109 110 ?
N1 O1 O1 166.1(2) . 22 ?
O1 O1 O1 120.0 109 22 ?
O1 O1 O1 120.0 110 22 ?
N1 O1 Am1 96.8(2) . . ?
O1 O1 Am1 73.04(5) 109 . ?
O1 O1 Am1 73.04(5) 110 . ?
O1 O1 Am1 69.36(8) 22 . ?
C1 N2 C1 116.62(18) . 84 ?
C1 N2 C1 89.0(8) . 56 ?
C1 N2 C1 28.4(9) 84 56 ?
C1 N2 C1 96.0(3) . 28 ?
C1 N2 C1 28.4(9) 84 28 ?
C1 N2 C1 28.4(9) 56 28 ?
C1 N2 C1 96.0(3) . 74 ?
C1 N2 C1 116.62(18) 84 74 ?
C1 N2 C1 116.62(18) 56 74 ?
C1 N2 C1 142.4(11) 28 74 ?
C1 N2 C1 28.4(9) . 58 ?
C1 N2 C1 142.4(11) 84 58 ?
C1 N2 C1 116.62(18) 56 58 ?
C1 N2 C1 116.62(18) 28 58 ?
C1 N2 C1 89.0(8) 74 58 ?
C1 N2 C1 116.62(18) . 30 ?
C1 N2 C1 116.62(18) 84 30 ?
C1 N2 C1 142.4(11) 56 30 ?
C1 N2 C1 116.62(18) 28 30 ?
C1 N2 C1 89.0(8) 74 30 ?
C1 N2 C1 89.0(8) 58 30 ?
C1 N2 C1 116.62(18) . 5 ?
C1 N2 C1 89.0(8) 84 5 ?
C1 N2 C1 96.0(3) 56 5 ?
C1 N2 C1 116.62(18) 28 5 ?
C1 N2 C1 28.4(9) 74 5 ?
C1 N2 C1 116.62(18) 58 5 ?
C1 N2 C1 96.0(3) 30 5 ?
C1 N2 C1 142.4(11) . 51 ?
C1 N2 C1 89.0(8) 84 51 ?
C1 N2 C1 116.62(18) 56 51 ?
C1 N2 C1 96.0(3) 28 51 ?
C1 N2 C1 96.0(3) 74 51 ?
C1 N2 C1 116.62(18) 58 51 ?
C1 N2 C1 28.4(9) 30 51 ?
C1 N2 C1 89.0(8) 5 51 ?
C1 N2 C1 116.62(18) . 9 ?
C1 N2 C1 96.0(3) 84 9 ?
C1 N2 C1 116.62(18) 56 9 ?
C1 N2 C1 89.0(8) 28 9 ?
C1 N2 C1 116.62(18) 74 9 ?
C1 N2 C1 96.0(3) 58 9 ?
C1 N2 C1 28.4(9) 30 9 ?
C1 N2 C1 116.62(18) 5 9 ?
C1 N2 C1 28.4(9) 51 9 ?
C1 N2 C1 28.4(9) . 79 ?
C1 N2 C1 116.62(18) 84 79 ?
C1 N2 C1 96.0(3) 56 79 ?
C1 N2 C1 89.0(8) 28 79 ?
C1 N2 C1 116.62(18) 74 79 ?
C1 N2 C1 28.4(9) 58 79 ?
C1 N2 C1 96.0(3) 30 79 ?
C1 N2 C1 142.4(11) 5 79 ?
C1 N2 C1 116.62(18) 51 79 ?
C1 N2 C1 89.0(8) 9 79 ?
C1 N2 C1 89.0(8) . 35 ?
C1 N2 C1 96.0(3) 84 35 ?
C1 N2 C1 89.0(8) 56 35 ?
C1 N2 C1 116.62(18) 28 35 ?
C1 N2 C1 28.4(9) 74 35 ?
C1 N2 C1 96.0(3) 58 35 ?
C1 N2 C1 116.62(18) 30 35 ?
C1 N2 C1 28.4(9) 5 35 ?
C1 N2 C1 116.62(18) 51 35 ?
C1 N2 C1 142.4(11) 9 35 ?
C1 N2 C1 116.62(18) 79 35 ?
C1 C1 C1 59.997(4) 58 79 ?
C1 C1 N2 75.8(5) 58 . ?
C1 C1 N2 75.8(5) 79 . ?
O2 O2 O2 90.003(5) 109 110 ?
O2 O2 O2 45.002(3) 109 2 ?
O2 O2 O2 45.002(6) 110 2 ?
O2 O2 N1 79.3(6) 109 . ?
O2 O2 N1 79.3(6) 110 . ?
O2 O2 N1 74.7(8) 2 . ?
O2 O2 K1 84.9(3) 109 . ?
O2 O2 K1 84.9(3) 110 . ?
O2 O2 K1 82.8(4) 2 . ?
N1 O2 K1 157.5(12) . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_fm3m_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2168159'
loop_
_audit_author_name
_audit_author_address
'Richard Wilson'
;Argonne National Laboratory
United States of America
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H24 Cm K N8 O18'
_chemical_formula_weight         807.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cm Cm -7.3248 4.6980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

_cell_length_a                   13.7469(11)
_cell_length_b                   13.7469(11)
_cell_length_c                   13.7469(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2597.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    11481
_cell_measurement_theta_min      2.566
_cell_measurement_theta_max      33.297

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.387
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6048
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       '0.5 /w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11481
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.566
_diffrn_reflns_theta_max         33.297
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             297
_reflns_number_gt                297
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX II'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         297
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0133
_refine_ls_wR_factor_ref         0.0304
_refine_ls_wR_factor_gt          0.0304
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Cm1 Cm 0.0000 0.0000 0.0000 0.02209(8) Uani 1 48 d S T P . .
K1 K 0.0000 0.0000 0.5000 0.0248(2) Uani 1 48 d S T P . .
N1 N 0.0000 0.0000 0.2193(2) 0.0533(9) Uani 1 8 d S T P . .
O1 O 0.0779(3) 0.0000 0.1719(2) 0.0537(7) Uani 0.5 2 d S T P . .
N2 N 0.2500 0.2500 0.2500 0.0375(11) Uani 1 24 d S T P . .
C1 C 0.3211(5) 0.2160(10) 0.1789(5) 0.103(6) Uani 0.3333 2 d S T P . .
O2 O 0.0000 0.0231(15) 0.3079(4) 0.068(6) Uani 0.25 2 d S T P . .


_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
Cm1 O1 2.594(3) 118 ?
Cm1 O1 2.594(3) 22 ?
Cm1 O1 2.594(3) 97 ?
Cm1 O1 2.594(3) 113 ?
Cm1 O1 2.594(3) 17 ?
Cm1 O1 2.594(3) 5 ?
Cm1 O1 2.594(3) 101 ?
Cm1 O1 2.594(3) 110 ?
Cm1 O1 2.594(3) 14 ?
Cm1 O1 2.594(3) 9 ?
Cm1 O1 2.594(3) 105 ?
Cm1 O1 2.594(3) 2 ?
K1 O2 2.660(5) 166 ?
K1 O2 2.660(5) 70_455 ?
K1 O2 2.660(5) 109 ?
K1 O2 2.660(5) 2 ?
K1 O2 2.660(5) 98_556 ?
K1 O2 2.660(5) 13_556 ?
K1 O2 2.660(5) 137 ?
K1 O2 2.660(5) 54_455 ?
K1 O2 2.660(5) 150 ?
K1 O2 2.660(5) 41_545 ?
K1 O2 2.660(5) 130 ?
K1 O2 2.660(5) 34_545 ?
N1 O1 1.253(4) . ?
N1 O1 1.253(4) 109 ?
N1 O1 1.253(4) 2 ?
N1 O1 1.253(4) 110 ?
N1 O2 1.259(8) . ?
N1 O2 1.259(8) 110 ?
N1 O2 1.259(8) 2 ?
N1 O2 1.259(8) 109 ?
O1 O1 1.514(5) 109 ?
O1 O1 1.514(5) 110 ?
N2 C1 1.459(9) 84 ?
N2 C1 1.459(9) 56 ?
N2 C1 1.459(9) 28 ?
N2 C1 1.459(9) 30 ?
N2 C1 1.459(9) 58 ?
N2 C1 1.459(9) 74 ?
N2 C1 1.459(9) 35 ?
N2 C1 1.459(9) 79 ?
N2 C1 1.459(9) 51 ?
N2 C1 1.459(9) 5 ?
N2 C1 1.459(9) 9 ?
N2 C1 1.459(9) . ?
C1 C1 0.72(2) 58 ?
C1 C1 0.72(2) 79 ?
O2 O2 0.45(3) 109 ?
O2 O2 0.45(3) 110 ?
O2 O2 0.63(4) 2 ?

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 Cm1 O1 180.00(15) 118 22 ?
O1 Cm1 O1 41.24(16) 118 97 ?
O1 Cm1 O1 138.76(16) 22 97 ?
O1 Cm1 O1 67.91(6) 118 113 ?
O1 Cm1 O1 112.09(6) 22 113 ?
O1 Cm1 O1 80.19(6) 97 113 ?
O1 Cm1 O1 112.09(6) 118 17 ?
O1 Cm1 O1 67.91(6) 22 17 ?
O1 Cm1 O1 99.81(6) 97 17 ?
O1 Cm1 O1 180.00(15) 113 17 ?
O1 Cm1 O1 146.06(11) 118 5 ?
O1 Cm1 O1 33.94(11) 22 5 ?
O1 Cm1 O1 112.09(6) 97 5 ?
O1 Cm1 O1 138.76(16) 113 5 ?
O1 Cm1 O1 41.24(16) 17 5 ?
O1 Cm1 O1 33.94(11) 118 101 ?
O1 Cm1 O1 146.06(11) 22 101 ?
O1 Cm1 O1 67.91(6) 97 101 ?
O1 Cm1 O1 41.24(16) 113 101 ?
O1 Cm1 O1 138.76(16) 17 101 ?
O1 Cm1 O1 180.00(15) 5 101 ?
O1 Cm1 O1 112.09(6) 118 110 ?
O1 Cm1 O1 67.91(6) 22 110 ?
O1 Cm1 O1 146.06(11) 97 110 ?
O1 Cm1 O1 112.09(6) 113 110 ?
O1 Cm1 O1 67.91(6) 17 110 ?
O1 Cm1 O1 80.19(6) 5 110 ?
O1 Cm1 O1 99.81(6) 101 110 ?
O1 Cm1 O1 67.91(6) 118 14 ?
O1 Cm1 O1 112.09(6) 22 14 ?
O1 Cm1 O1 33.94(11) 97 14 ?
O1 Cm1 O1 67.91(6) 113 14 ?
O1 Cm1 O1 112.09(6) 17 14 ?
O1 Cm1 O1 99.81(6) 5 14 ?
O1 Cm1 O1 80.19(6) 101 14 ?
O1 Cm1 O1 180.00(6) 110 14 ?
O1 Cm1 O1 99.81(6) 118 9 ?
O1 Cm1 O1 80.19(6) 22 9 ?
O1 Cm1 O1 112.09(6) 97 9 ?
O1 Cm1 O1 146.06(11) 113 9 ?
O1 Cm1 O1 33.94(11) 17 9 ?
O1 Cm1 O1 67.91(6) 5 9 ?
O1 Cm1 O1 112.09(6) 101 9 ?
O1 Cm1 O1 41.24(16) 110 9 ?
O1 Cm1 O1 138.76(16) 14 9 ?
O1 Cm1 O1 80.19(6) 118 105 ?
O1 Cm1 O1 99.81(6) 22 105 ?
O1 Cm1 O1 67.91(6) 97 105 ?
O1 Cm1 O1 33.94(11) 113 105 ?
O1 Cm1 O1 146.06(11) 17 105 ?
O1 Cm1 O1 112.09(6) 5 105 ?
O1 Cm1 O1 67.91(6) 101 105 ?
O1 Cm1 O1 138.76(16) 110 105 ?
O1 Cm1 O1 41.24(16) 14 105 ?
O1 Cm1 O1 180.00(15) 9 105 ?
O1 Cm1 O1 90.0 118 2 ?
O1 Cm1 O1 90.0 22 2 ?
O1 Cm1 O1 131.24(16) 97 2 ?
O1 Cm1 O1 80.19(6) 113 2 ?
O1 Cm1 O1 99.81(6) 17 2 ?
O1 Cm1 O1 112.09(6) 5 2 ?
O1 Cm1 O1 67.91(6) 101 2 ?
O1 Cm1 O1 33.94(11) 110 2 ?
O1 Cm1 O1 146.06(11) 14 2 ?
O1 Cm1 O1 67.91(6) 9 2 ?
O1 Cm1 O1 112.09(6) 105 2 ?
O2 K1 O2 180.0 166 70_455 ?
O2 K1 O2 96.8(4) 166 109 ?
O2 K1 O2 83.2(4) 70_455 109 ?
O2 K1 O2 90.81(11) 166 2 ?
O2 K1 O2 89.19(11) 70_455 2 ?
O2 K1 O2 9.7(6) 109 2 ?
O2 K1 O2 89.19(11) 166 98_556 ?
O2 K1 O2 90.81(11) 70_455 98_556 ?
O2 K1 O2 170.3(6) 109 98_556 ?
O2 K1 O2 180.0 2 98_556 ?
O2 K1 O2 83.2(4) 166 13_556 ?
O2 K1 O2 96.8(4) 70_455 13_556 ?
O2 K1 O2 180.0 109 13_556 ?
O2 K1 O2 170.3(6) 2 13_556 ?
O2 K1 O2 9.7(6) 98_556 13_556 ?
O2 K1 O2 83.2(4) 166 137 ?
O2 K1 O2 96.8(4) 70_455 137 ?
O2 K1 O2 96.8(4) 109 137 ?
O2 K1 O2 103.7(9) 2 137 ?
O2 K1 O2 76.3(9) 98_556 137 ?
O2 K1 O2 83.2(4) 13_556 137 ?
O2 K1 O2 170.3(6) 166 54_455 ?
O2 K1 O2 9.7(6) 70_455 54_455 ?
O2 K1 O2 76.3(9) 109 54_455 ?
O2 K1 O2 83.2(4) 2 54_455 ?
O2 K1 O2 96.8(4) 98_556 54_455 ?
O2 K1 O2 103.7(9) 13_556 54_455 ?
O2 K1 O2 90.81(11) 137 54_455 ?
O2 K1 O2 9.7(6) 166 150 ?
O2 K1 O2 170.3(6) 70_455 150 ?
O2 K1 O2 103.7(9) 109 150 ?
O2 K1 O2 96.8(4) 2 150 ?
O2 K1 O2 83.2(4) 98_556 150 ?
O2 K1 O2 76.3(9) 13_556 150 ?
O2 K1 O2 89.19(11) 137 150 ?
O2 K1 O2 180.0(9) 54_455 150 ?
O2 K1 O2 96.8(4) 166 41_545 ?
O2 K1 O2 83.2(4) 70_455 41_545 ?
O2 K1 O2 83.2(4) 109 41_545 ?
O2 K1 O2 76.3(9) 2 41_545 ?
O2 K1 O2 103.7(9) 98_556 41_545 ?
O2 K1 O2 96.8(4) 13_556 41_545 ?
O2 K1 O2 180.0 137 41_545 ?
O2 K1 O2 89.19(11) 54_455 41_545 ?
O2 K1 O2 90.81(11) 150 41_545 ?
O2 K1 O2 76.3(9) 166 130 ?
O2 K1 O2 103.7(9) 70_455 130 ?
O2 K1 O2 90.81(11) 109 130 ?
O2 K1 O2 96.8(4) 2 130 ?
O2 K1 O2 83.2(4) 98_556 130 ?
O2 K1 O2 89.19(11) 13_556 130 ?
O2 K1 O2 9.7(6) 137 130 ?
O2 K1 O2 96.8(4) 54_455 130 ?
O2 K1 O2 83.2(4) 150 130 ?
O2 K1 O2 170.3(6) 41_545 130 ?
O2 K1 O2 103.7(9) 166 34_545 ?
O2 K1 O2 76.3(9) 70_455 34_545 ?
O2 K1 O2 89.19(11) 109 34_545 ?
O2 K1 O2 83.2(4) 2 34_545 ?
O2 K1 O2 96.8(4) 98_556 34_545 ?
O2 K1 O2 90.81(11) 13_556 34_545 ?
O2 K1 O2 170.3(6) 137 34_545 ?
O2 K1 O2 83.2(4) 54_455 34_545 ?
O2 K1 O2 96.8(4) 150 34_545 ?
O2 K1 O2 9.7(6) 41_545 34_545 ?
O2 K1 O2 180.0 130 34_545 ?
O1 N1 O1 74.33(18) . 109 ?
O1 N1 O1 117.4(4) . 2 ?
O1 N1 O1 74.33(18) 109 2 ?
O1 N1 O1 74.33(18) . 110 ?
O1 N1 O1 117.4(4) 109 110 ?
O1 N1 O1 74.33(18) 2 110 ?
O1 N1 O2 120.2(2) . . ?
O1 N1 O2 135.9(10) 109 . ?
O1 N1 O2 120.2(2) 2 . ?
O1 N1 O2 106.7(9) 110 . ?
O1 N1 O2 106.7(9) . 110 ?
O1 N1 O2 120.2(2) 109 110 ?
O1 N1 O2 135.9(10) 2 110 ?
O1 N1 O2 120.2(2) 110 110 ?
O2 N1 O2 20.5(13) . 110 ?
O1 N1 O2 120.2(2) . 2 ?
O1 N1 O2 106.7(9) 109 2 ?
O1 N1 O2 120.2(2) 2 2 ?
O1 N1 O2 135.9(10) 110 2 ?
O2 N1 O2 29.2(19) . 2 ?
O2 N1 O2 20.5(13) 110 2 ?
O1 N1 O2 135.9(10) . 109 ?
O1 N1 O2 120.2(2) 109 109 ?
O1 N1 O2 106.7(9) 2 109 ?
O1 N1 O2 120.2(2) 110 109 ?
O2 N1 O2 20.5(13) . 109 ?
O2 N1 O2 29.2(19) 110 109 ?
O2 N1 O2 20.5(13) 2 109 ?
N1 O1 O1 52.84(9) . 109 ?
N1 O1 O1 52.84(9) . 110 ?
O1 O1 O1 90.0 109 110 ?
N1 O1 Cm1 96.9(2) . . ?
O1 O1 Cm1 73.03(6) 109 . ?
O1 O1 Cm1 73.03(6) 110 . ?
C1 N2 C1 28.6(10) 84 56 ?
C1 N2 C1 28.6(10) 84 28 ?
C1 N2 C1 28.6(10) 56 28 ?
C1 N2 C1 116.67(19) 84 30 ?
C1 N2 C1 142.7(11) 56 30 ?
C1 N2 C1 116.67(19) 28 30 ?
C1 N2 C1 142.7(11) 84 58 ?
C1 N2 C1 116.67(19) 56 58 ?
C1 N2 C1 116.67(19) 28 58 ?
C1 N2 C1 88.9(8) 30 58 ?
C1 N2 C1 116.67(19) 84 74 ?
C1 N2 C1 116.67(19) 56 74 ?
C1 N2 C1 142.7(11) 28 74 ?
C1 N2 C1 88.9(8) 30 74 ?
C1 N2 C1 88.9(8) 58 74 ?
C1 N2 C1 95.9(3) 84 35 ?
C1 N2 C1 88.9(8) 56 35 ?
C1 N2 C1 116.67(19) 28 35 ?
C1 N2 C1 116.67(19) 30 35 ?
C1 N2 C1 95.9(3) 58 35 ?
C1 N2 C1 28.6(10) 74 35 ?
C1 N2 C1 116.67(19) 84 79 ?
C1 N2 C1 95.9(3) 56 79 ?
C1 N2 C1 88.9(8) 28 79 ?
C1 N2 C1 95.9(3) 30 79 ?
C1 N2 C1 28.6(10) 58 79 ?
C1 N2 C1 116.67(19) 74 79 ?
C1 N2 C1 116.67(19) 35 79 ?
C1 N2 C1 88.9(8) 84 51 ?
C1 N2 C1 116.67(19) 56 51 ?
C1 N2 C1 95.9(3) 28 51 ?
C1 N2 C1 28.6(10) 30 51 ?
C1 N2 C1 116.67(19) 58 51 ?
C1 N2 C1 95.9(3) 74 51 ?
C1 N2 C1 116.67(19) 35 51 ?
C1 N2 C1 116.67(19) 79 51 ?
C1 N2 C1 88.9(8) 84 5 ?
C1 N2 C1 95.9(3) 56 5 ?
C1 N2 C1 116.67(19) 28 5 ?
C1 N2 C1 95.9(3) 30 5 ?
C1 N2 C1 116.67(19) 58 5 ?
C1 N2 C1 28.6(10) 74 5 ?
C1 N2 C1 28.6(10) 35 5 ?
C1 N2 C1 142.7(11) 79 5 ?
C1 N2 C1 88.9(8) 51 5 ?
C1 N2 C1 95.9(3) 84 9 ?
C1 N2 C1 116.67(19) 56 9 ?
C1 N2 C1 88.9(8) 28 9 ?
C1 N2 C1 28.6(10) 30 9 ?
C1 N2 C1 95.9(3) 58 9 ?
C1 N2 C1 116.67(19) 74 9 ?
C1 N2 C1 142.7(11) 35 9 ?
C1 N2 C1 88.9(8) 79 9 ?
C1 N2 C1 28.6(10) 51 9 ?
C1 N2 C1 116.67(19) 5 9 ?
C1 N2 C1 116.66(19) 84 . ?
C1 N2 C1 88.9(8) 56 . ?
C1 N2 C1 95.9(3) 28 . ?
C1 N2 C1 116.67(19) 30 . ?
C1 N2 C1 28.6(10) 58 . ?
C1 N2 C1 95.9(3) 74 . ?
C1 N2 C1 88.9(8) 35 . ?
C1 N2 C1 28.6(10) 79 . ?
C1 N2 C1 142.7(11) 51 . ?
C1 N2 C1 116.66(19) 5 . ?
C1 N2 C1 116.67(19) 9 . ?
C1 C1 C1 59.996(4) 58 79 ?
C1 C1 N2 75.7(5) 58 . ?
C1 C1 N2 75.7(5) 79 . ?
O2 O2 O2 90.000(5) 109 110 ?
O2 O2 O2 45.000(3) 109 2 ?
O2 O2 O2 45.000(3) 110 2 ?
O2 O2 N1 79.7(6) 109 . ?
O2 O2 N1 79.7(6) 110 . ?
O2 O2 N1 75.4(9) 2 . ?
O2 O2 K1 85.2(3) 109 . ?
O2 O2 K1 85.2(3) 110 . ?
O2 O2 K1 83.1(5) 2 . ?
N1 O2 K1 158.6(14) . . ?

_refine_diff_density_max         1.265
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.094



