# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mo_K2Pb(CNO)I3_a
_database_code_depnum_ccdc_archive 'CCDC 1878554'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2018-11-12 deposited with the CCDC.	2019-08-19 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            'C I3 K2 N O Pb'
_chemical_formula_weight         708.11

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 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+1/4, -z+1/4'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'-y, x+1/4, z+1/4'
'y+3/4, x+1/4, -z+1/2'
'y+3/4, -x, z+3/4'
'-y, -x, -z'
'y, z, x'
'-y+3/4, -z+1/4, x+1/2'
'y, -z+1/4, -x+1/4'
'-y+3/4, z, -x+3/4'
'-z, y+1/4, x+1/4'
'-z, -y, -x'
'z+3/4, -y, x+3/4'
'z+3/4, y+1/4, -x+1/2'
'z, x, y'
'-z+1/4, x+1/2, -y+3/4'
'-z+1/4, -x+1/4, y'
'z, -x+3/4, -y+3/4'
'-x, -z, -y'
'-x, z+3/4, y+3/4'
'x+1/4, -z+1/2, y+3/4'
'x+3/4, z+1/4, -y+1/2'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+3/4, -y+3/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'-y, x+3/4, z+3/4'
'y+3/4, x+3/4, -z+1'
'y+3/4, -x+1/2, z+5/4'
'-y, -x+1/2, -z+1/2'
'y, z+1/2, x+1/2'
'-y+3/4, -z+3/4, x+1'
'y, -z+3/4, -x+3/4'
'-y+3/4, z+1/2, -x+5/4'
'-z, y+3/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'z+3/4, -y+1/2, x+5/4'
'z+3/4, y+3/4, -x+1'
'z, x+1/2, y+1/2'
'-z+1/4, x+1, -y+5/4'
'-z+1/4, -x+3/4, y+1/2'
'z, -x+5/4, -y+5/4'
'-x, -z+1/2, -y+1/2'
'-x, z+5/4, y+5/4'
'x+1/4, -z+1, y+5/4'
'x+3/4, z+3/4, -y+1'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+5/4, -y+1/4, z+1'
'-x+5/4, y, -z+5/4'
'-y+1/2, x+1/4, z+3/4'
'y+5/4, x+1/4, -z+1'
'y+5/4, -x, z+5/4'
'-y+1/2, -x, -z+1/2'
'y+1/2, z, x+1/2'
'-y+5/4, -z+1/4, x+1'
'y+1/2, -z+1/4, -x+3/4'
'-y+5/4, z, -x+5/4'
'-z+1/2, y+1/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'z+5/4, -y, x+5/4'
'z+5/4, y+1/4, -x+1'
'z+1/2, x, y+1/2'
'-z+3/4, x+1/2, -y+5/4'
'-z+3/4, -x+1/4, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-x+1/2, -z, -y+1/2'
'-x+1/2, z+3/4, y+5/4'
'x+3/4, -z+1/2, y+5/4'
'x+5/4, z+1/4, -y+1'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y+1/2, -z+3/4'
'-y+1/2, x+3/4, z+1/4'
'y+5/4, x+3/4, -z+1/2'
'y+5/4, -x+1/2, z+3/4'
'-y+1/2, -x+1/2, -z'
'y+1/2, z+1/2, x'
'-y+5/4, -z+3/4, x+1/2'
'y+1/2, -z+3/4, -x+1/4'
'-y+5/4, z+1/2, -x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'z+5/4, -y+1/2, x+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+1/2, x+1/2, y'
'-z+3/4, x+1, -y+3/4'
'-z+3/4, -x+3/4, y'
'z+1/2, -x+5/4, -y+3/4'
'-x+1/2, -z+1/2, -y'
'-x+1/2, z+5/4, y+3/4'
'x+3/4, -z+1, y+3/4'
'x+5/4, z+3/4, -y+1/2'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-3/4, y-1/4, -z-1/2'
'x-3/4, -y, z-3/4'
'y, -x-1/4, -z-1/4'
'-y-3/4, -x-1/4, z-1/2'
'-y-3/4, x, -z-3/4'
'y, x, z'
'-y, -z, -x'
'y-3/4, z-1/4, -x-1/2'
'-y, z-1/4, x-1/4'
'y-3/4, -z, x-3/4'
'z, -y-1/4, -x-1/4'
'z, y, x'
'-z-3/4, y, -x-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z, -x, -y'
'z-1/4, -x-1/2, y-3/4'
'z-1/4, x-1/4, -y'
'-z, x-3/4, y-3/4'
'x, z, y'
'x, -z-3/4, -y-3/4'
'-x-1/4, z-1/2, -y-3/4'
'-x-3/4, -z-1/4, y-1/2'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-3/4, y+1/4, -z'
'x-3/4, -y+1/2, z-1/4'
'y, -x+1/4, -z+1/4'
'-y-3/4, -x+1/4, z'
'-y-3/4, x+1/2, -z-1/4'
'y, x+1/2, z+1/2'
'-y, -z+1/2, -x+1/2'
'y-3/4, z+1/4, -x'
'-y, z+1/4, x+1/4'
'y-3/4, -z+1/2, x-1/4'
'z, -y+1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-z-3/4, y+1/2, -x-1/4'
'-z-3/4, -y+1/4, x'
'-z, -x+1/2, -y+1/2'
'z-1/4, -x, y-1/4'
'z-1/4, x+1/4, -y+1/2'
'-z, x-1/4, y-1/4'
'x, z+1/2, y+1/2'
'x, -z-1/4, -y-1/4'
'-x-1/4, z, -y-1/4'
'-x-3/4, -z+1/4, y'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'y+1/2, -x-1/4, -z+1/4'
'-y-1/4, -x-1/4, z'
'-y-1/4, x, -z-1/4'
'y+1/2, x, z+1/2'
'-y+1/2, -z, -x+1/2'
'y-1/4, z-1/4, -x'
'-y+1/2, z-1/4, x+1/4'
'y-1/4, -z, x-1/4'
'z+1/2, -y-1/4, -x+1/4'
'z+1/2, y, x+1/2'
'-z-1/4, y, -x-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/2, -x, -y+1/2'
'z+1/4, -x-1/2, y-1/4'
'z+1/4, x-1/4, -y+1/2'
'-z+1/2, x-3/4, y-1/4'
'x+1/2, z, y+1/2'
'x+1/2, -z-3/4, -y-1/4'
'-x+1/4, z-1/2, -y-1/4'
'-x-1/4, -z-1/4, y'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x-1/4, y+1/4, -z-1/2'
'x-1/4, -y+1/2, z-3/4'
'y+1/2, -x+1/4, -z-1/4'
'-y-1/4, -x+1/4, z-1/2'
'-y-1/4, x+1/2, -z-3/4'
'y+1/2, x+1/2, z'
'-y+1/2, -z+1/2, -x'
'y-1/4, z+1/4, -x-1/2'
'-y+1/2, z+1/4, x-1/4'
'y-1/4, -z+1/2, x-3/4'
'z+1/2, -y+1/4, -x-1/4'
'z+1/2, y+1/2, x'
'-z-1/4, y+1/2, -x-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/2, -x+1/2, -y'
'z+1/4, -x, y-3/4'
'z+1/4, x+1/4, -y'
'-z+1/2, x-1/4, y-3/4'
'x+1/2, z+1/2, y'
'x+1/2, -z-1/4, -y-3/4'
'-x+1/4, z, -y-3/4'
'-x-1/4, -z+1/4, y-1/2'

_cell_length_a                   16.2947(16)
_cell_length_b                   16.2947(16)
_cell_length_c                   16.2947(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4326.5(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6078
_cell_measurement_theta_min      2.165
_cell_measurement_theta_max      25.017

_exptl_crystal_description       bloc
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.348
_exptl_crystal_F_000             4800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    24.871
_shelx_estimated_absorpt_T_min   0.113
_shelx_estimated_absorpt_T_max   0.226
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.0853
_exptl_absorpt_correction_T_max  0.2098
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6078
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.165
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             216
_reflns_number_gt                211
_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       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_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)+(0.0129P)²+101.7251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         216
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0406
_refine_ls_wR_factor_gt          0.0403
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.184
_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
Pb1 Pb 0.5000 0.7500 0.7500 0.0155(2) Uani 1 12 d S T P . .
I1 I 0.42050(4) 0.6250 0.6250 0.0163(2) Uani 1 4 d S T P . .
K1 K 0.46450(8) 0.46450(8) 0.78550(8) 0.0114(5) Uani 1 6 d S T P . .
O1 O 0.2926(3) 0.4574(3) 0.7926(3) 0.022(2) Uani 0.5 6 d S T P . .
N1 N 0.2926(3) 0.4574(3) 0.7926(3) 0.022(2) Uani 0.5 6 d S T P . .
C1 C 0.2500 0.5000 0.7500 0.014(4) Uani 1 12 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
Pb1 I1 3.1584(4) . ?
Pb1 I1 3.1584(4) 121_666 ?
Pb1 I1 3.1584(4) 125_566 ?
Pb1 I1 3.1584(4) 5_655 ?
Pb1 I1 3.1584(4) 131_655 ?
Pb1 I1 3.1584(4) 11_566 ?
I1 Pb1 3.1584(4) 2_566 ?
I1 K1 3.7675(16) . ?
I1 K1 3.7676(17) 2_566 ?
I1 K1 3.9397(7) 148_565 ?
I1 K1 3.9397(7) 171_557 ?
K1 O1 2.806(5) . ?
K1 N1 2.806(5) 27_554 ?
K1 O1 2.806(5) 27_554 ?
K1 N1 2.806(5) 4_556 ?
K1 O1 2.806(5) 4_556 ?
K1 I1 3.7675(16) 11_566 ?
K1 I1 3.7675(16) 103_757 ?
K1 I1 3.9397(6) 105_666 ?
K1 I1 3.9397(7) 5_655 ?
K1 I1 3.9397(7) 99_657 ?
O1 C1 1.202(10) . ?
O1 K1 2.806(5) 27_554 ?
O1 K1 2.806(5) 4_556 ?
C1 N1 1.202(10) 145_566 ?
C1 O1 1.202(10) 145_566 ?

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
I1 Pb1 I1 180.0 . 121_666 ?
I1 Pb1 I1 96.495(13) . 125_566 ?
I1 Pb1 I1 83.505(13) 121_666 125_566 ?
I1 Pb1 I1 83.505(13) . 5_655 ?
I1 Pb1 I1 96.495(13) 121_666 5_655 ?
I1 Pb1 I1 180.0 125_566 5_655 ?
I1 Pb1 I1 83.505(13) . 131_655 ?
I1 Pb1 I1 96.495(13) 121_666 131_655 ?
I1 Pb1 I1 83.505(13) 125_566 131_655 ?
I1 Pb1 I1 96.495(13) 5_655 131_655 ?
I1 Pb1 I1 96.495(13) . 11_566 ?
I1 Pb1 I1 83.505(13) 121_666 11_566 ?
I1 Pb1 I1 96.495(13) 125_566 11_566 ?
I1 Pb1 I1 83.505(13) 5_655 11_566 ?
I1 Pb1 I1 180.0 131_655 11_566 ?
Pb1 I1 Pb1 131.57(2) . 2_566 ?
Pb1 I1 K1 85.524(12) . . ?
Pb1 I1 K1 85.524(11) 2_566 . ?
Pb1 I1 K1 85.525(12) . 2_566 ?
Pb1 I1 K1 85.525(12) 2_566 2_566 ?
K1 I1 K1 158.06(5) . 2_566 ?
Pb1 I1 K1 145.78(4) . 148_565 ?
Pb1 I1 K1 82.65(3) 2_566 148_565 ?
K1 I1 K1 99.330(19) . 148_565 ?
K1 I1 K1 99.329(19) 2_566 148_565 ?
Pb1 I1 K1 82.65(3) . 171_557 ?
Pb1 I1 K1 145.78(4) 2_566 171_557 ?
K1 I1 K1 99.330(19) . 171_557 ?
K1 I1 K1 99.329(19) 2_566 171_557 ?
K1 I1 K1 63.13(7) 148_565 171_557 ?
O1 K1 N1 85.2 . 27_554 ?
O1 K1 O1 85.2(3) . 27_554 ?
N1 K1 O1 0.0 27_554 27_554 ?
O1 K1 N1 85.2 . 4_556 ?
N1 K1 N1 85.2(3) 27_554 4_556 ?
O1 K1 N1 85.2(3) 27_554 4_556 ?
O1 K1 O1 85.2(3) . 4_556 ?
N1 K1 O1 85.2 27_554 4_556 ?
O1 K1 O1 85.2(3) 27_554 4_556 ?
N1 K1 O1 0.0 4_556 4_556 ?
O1 K1 I1 82.36(17) . . ?
N1 K1 I1 135.54(8) 27_554 . ?
O1 K1 I1 135.54(8) 27_554 . ?
N1 K1 I1 135.54(8) 4_556 . ?
O1 K1 I1 135.54(8) 4_556 . ?
O1 K1 I1 135.54(8) . 11_566 ?
N1 K1 I1 135.54(8) 27_554 11_566 ?
O1 K1 I1 135.54(8) 27_554 11_566 ?
N1 K1 I1 82.36(17) 4_556 11_566 ?
O1 K1 I1 82.36(17) 4_556 11_566 ?
I1 K1 I1 77.42(4) . 11_566 ?
O1 K1 I1 135.54(8) . 103_757 ?
N1 K1 I1 82.36(17) 27_554 103_757 ?
O1 K1 I1 82.36(17) 27_554 103_757 ?
N1 K1 I1 135.54(8) 4_556 103_757 ?
O1 K1 I1 135.54(8) 4_556 103_757 ?
I1 K1 I1 77.42(4) . 103_757 ?
I1 K1 I1 77.42(4) 11_566 103_757 ?
O1 K1 I1 69.53(7) . 105_666 ?
N1 K1 I1 69.53(7) 27_554 105_666 ?
O1 K1 I1 69.53(7) 27_554 105_666 ?
N1 K1 I1 145.10(18) 4_556 105_666 ?
O1 K1 I1 145.10(18) 4_556 105_666 ?
I1 K1 I1 66.112(16) . 105_666 ?
I1 K1 I1 132.53(6) 11_566 105_666 ?
I1 K1 I1 66.112(16) 103_757 105_666 ?
O1 K1 I1 69.53(7) . 5_655 ?
N1 K1 I1 145.10(18) 27_554 5_655 ?
O1 K1 I1 145.10(18) 27_554 5_655 ?
N1 K1 I1 69.53(7) 4_556 5_655 ?
O1 K1 I1 69.53(7) 4_556 5_655 ?
I1 K1 I1 66.112(16) . 5_655 ?
I1 K1 I1 66.112(16) 11_566 5_655 ?
I1 K1 I1 132.53(6) 103_757 5_655 ?
I1 K1 I1 119.588(8) 105_666 5_655 ?
O1 K1 I1 145.10(18) . 99_657 ?
N1 K1 I1 69.53(7) 27_554 99_657 ?
O1 K1 I1 69.53(7) 27_554 99_657 ?
N1 K1 I1 69.53(7) 4_556 99_657 ?
O1 K1 I1 69.53(7) 4_556 99_657 ?
I1 K1 I1 132.53(6) . 99_657 ?
I1 K1 I1 66.112(16) 11_566 99_657 ?
I1 K1 I1 66.112(16) 103_757 99_657 ?
I1 K1 I1 119.588(8) 105_666 99_657 ?
I1 K1 I1 119.588(8) 5_655 99_657 ?
C1 O1 K1 121.93(17) . 27_554 ?
C1 O1 K1 121.93(17) . 4_556 ?
K1 O1 K1 94.6(2) 27_554 4_556 ?
C1 O1 K1 121.93(17) . . ?
K1 O1 K1 94.6(2) 27_554 . ?
K1 O1 K1 94.6(2) 4_556 . ?
N1 C1 O1 0.0 145_566 145_566 ?
N1 C1 O1 180.0 145_566 . ?
O1 C1 O1 180.0(4) 145_566 . ?

_refine_diff_density_max         1.210
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.146

