# 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_y
_database_code_depnum_ccdc_archive 'CCDC 1886410'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_audit_creation_date             2018-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C12 H4 K8 N12 O12)'
_chemical_formula_sum            'C3 H K2 N3 O3'
_chemical_formula_weight         205.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.0970(6)
_cell_length_b                   6.6265(3)
_cell_length_c                   6.8836(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     597.41(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2329
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8290
_cell_measurement_theta_min      4.5180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3760
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.967
_diffrn_reflns_theta_min         3.111
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                405
_reflns_number_total             439
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.076(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+0.2098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.67241(7) 0.35103(18) 0.250000 0.0205(3) Uani 1 2 d S T P . .
O1 O 0.500000 0.9448(3) 0.250000 0.0299(5) Uani 1 4 d S T P . .
N2 N 0.500000 0.3579(3) 0.250000 0.0182(4) Uani 1 4 d S T P . .
N1 N 0.59302(9) 0.65875(18) 0.250000 0.0178(3) Uani 1 2 d S T P . .
C2 C 0.59252(10) 0.4564(2) 0.250000 0.0141(3) Uani 1 2 d S T P . .
C1 C 0.500000 0.7518(3) 0.250000 0.0172(4) Uani 1 4 d S T P . .
K1 K 0.82159(2) 0.500000 0.500000 0.0225(2) Uani 1 2 d S T P . .
H2 H 0.500000 0.240(6) 0.250000 0.042(10) Uiso 1 4 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
O2 C2 1.2577(17) . ?
O2 K1 2.8946(9) 6_654 ?
O2 K1 2.7845(8) 10_556 ?
O2 K1 2.7845(8) . ?
O2 K1 2.8946(9) 13_656 ?
O1 C1 1.279(3) . ?
O1 K1 2.9249(3) 6_664 ?
O1 K1 2.9249(3) 5_455 ?
O1 K1 2.9249(3) 14_456 ?
O1 K1 2.9249(3) 13_666 ?
N2 C2 1.3762(16) . ?
N2 C2 1.3762(16) 3_655 ?
N1 C2 1.3412(17) . ?
N1 C1 1.3654(16) . ?
N1 K1 3.0538(10) 13_666 ?
N1 K1 3.0538(10) 6_664 ?
C2 K1 3.4707(12) 10_556 ?
C2 K1 3.4707(12) . ?
C1 N1 1.3654(16) 3_655 ?
C1 K1 3.3356(10) 5_455 ?
C1 K1 3.3356(10) 6_664 ?
C1 K1 3.3356(10) 14_456 ?
C1 K1 3.3356(10) 13_666 ?
K1 O2 2.7845(8) 11_566 ?
K1 O2 2.8946(10) 7_655 ?
K1 O2 2.8946(10) 13_656 ?
K1 O1 2.9249(3) 13_666 ?
K1 O1 2.9249(3) 5_545 ?
K1 N1 3.0538(10) 13_666 ?
K1 N1 3.0538(10) 7_645 ?
K1 C1 3.3355(10) 13_666 ?
K1 C1 3.3355(10) 5_545 ?
K1 K1 3.44180(15) 10_557 ?
K1 K1 3.44180(15) 10_556 ?

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
C2 O2 K1 112.77(7) . 10_556 ?
C2 O2 K1 112.77(7) . . ?
C2 O2 K1 117.94(6) . 6_654 ?
C2 O2 K1 117.94(6) . 13_656 ?
K1 O2 K1 84.169(16) 10_556 6_654 ?
K1 O2 K1 129.29(4) 10_556 13_656 ?
K1 O2 K1 76.35(3) 10_556 . ?
K1 O2 K1 129.29(4) . 6_654 ?
K1 O2 K1 84.169(16) . 13_656 ?
K1 O2 K1 72.96(3) 6_654 13_656 ?
C1 O1 K1 97.18(3) . 13_666 ?
C1 O1 K1 97.18(3) . 14_456 ?
C1 O1 K1 97.18(3) . 5_455 ?
C1 O1 K1 97.18(3) . 6_664 ?
K1 O1 K1 72.081(10) 13_666 6_664 ?
K1 O1 K1 165.63(7) 13_666 14_456 ?
K1 O1 K1 106.045(14) 13_666 5_455 ?
K1 O1 K1 106.045(14) 14_456 6_664 ?
K1 O1 K1 165.63(7) 5_455 6_664 ?
K1 O1 K1 72.081(10) 14_456 5_455 ?
C2 N2 C2 123.41(17) . 3_655 ?
C2 N1 C1 116.57(13) . . ?
C2 N1 K1 137.92(5) . 13_666 ?
C2 N1 K1 137.92(5) . 6_664 ?
C1 N1 K1 89.56(8) . 6_664 ?
C1 N1 K1 89.56(8) . 13_666 ?
K1 N1 K1 68.60(3) 13_666 6_664 ?
O2 C2 N2 118.00(13) . . ?
O2 C2 N1 123.43(13) . . ?
O2 C2 K1 47.71(5) . 10_556 ?
O2 C2 K1 47.71(5) . . ?
N2 C2 K1 143.19(6) . 10_556 ?
N2 C2 K1 143.19(6) . . ?
N1 C2 N2 118.57(13) . . ?
N1 C2 K1 84.98(7) . . ?
N1 C2 K1 84.98(7) . 10_556 ?
K1 C2 K1 59.45(2) 10_556 . ?
O1 C1 N1 116.85(9) . . ?
O1 C1 N1 116.85(9) . 3_655 ?
O1 C1 K1 60.46(3) . 13_666 ?
O1 C1 K1 60.46(3) . 14_456 ?
O1 C1 K1 60.46(3) . 5_455 ?
O1 C1 K1 60.46(3) . 6_664 ?
N1 C1 N1 126.30(18) 3_655 . ?
N1 C1 K1 66.28(6) 3_655 5_455 ?
N1 C1 K1 147.96(2) 3_655 6_664 ?
N1 C1 K1 66.28(6) 3_655 14_456 ?
N1 C1 K1 66.28(6) . 13_666 ?
N1 C1 K1 147.96(2) 3_655 13_666 ?
N1 C1 K1 66.28(6) . 6_664 ?
N1 C1 K1 147.96(2) . 5_455 ?
N1 C1 K1 147.96(2) . 14_456 ?
K1 C1 K1 120.92(6) 13_666 14_456 ?
K1 C1 K1 88.94(3) 13_666 5_455 ?
K1 C1 K1 62.12(2) 13_666 6_664 ?
K1 C1 K1 88.94(3) 14_456 6_664 ?
K1 C1 K1 62.12(2) 14_456 5_455 ?
K1 C1 K1 120.92(6) 6_664 5_455 ?
O2 K1 O2 90.88(3) . 11_566 ?
O2 K1 O2 95.831(16) . 13_656 ?
O2 K1 O2 95.831(16) 11_566 7_655 ?
O2 K1 O2 176.89(4) 7_655 13_656 ?
O2 K1 O2 86.359(19) 11_566 13_656 ?
O2 K1 O2 86.359(19) . 7_655 ?
O2 K1 O1 165.58(4) . 13_666 ?
O2 K1 O1 165.58(4) 11_566 5_545 ?
O2 K1 O1 74.28(3) 13_656 13_666 ?
O2 K1 O1 98.777(19) . 5_545 ?
O2 K1 O1 103.16(3) 7_655 13_666 ?
O2 K1 O1 74.28(3) 7_655 5_545 ?
O2 K1 O1 98.778(19) 11_566 13_666 ?
O2 K1 O1 103.16(3) 13_656 5_545 ?
O2 K1 N1 150.20(3) . 13_666 ?
O2 K1 N1 104.48(2) 7_655 7_645 ?
O2 K1 N1 69.28(3) . 7_645 ?
O2 K1 N1 150.20(3) 11_566 7_645 ?
O2 K1 N1 74.34(2) 7_655 13_666 ?
O2 K1 N1 74.34(2) 13_656 7_645 ?
O2 K1 N1 69.28(3) 11_566 13_666 ?
O2 K1 N1 104.48(2) 13_656 13_666 ?
O2 K1 C1 170.13(4) . 13_666 ?
O2 K1 C1 94.04(3) 7_655 5_545 ?
O2 K1 C1 89.88(2) . 5_545 ?
O2 K1 C1 170.13(4) 11_566 5_545 ?
O2 K1 C1 94.04(3) 13_656 13_666 ?
O2 K1 C1 83.77(3) 13_656 5_545 ?
O2 K1 C1 89.88(2) 11_566 13_666 ?
O2 K1 C1 83.77(3) 7_655 13_666 ?
O2 K1 K1 128.172(14) . 10_557 ?
O2 K1 K1 53.521(14) 7_655 10_556 ?
O2 K1 K1 53.521(14) 13_656 10_557 ?
O2 K1 K1 128.172(14) 11_566 10_556 ?
O2 K1 K1 51.827(14) . 10_556 ?
O2 K1 K1 126.479(14) 13_656 10_556 ?
O2 K1 K1 51.827(14) 11_566 10_557 ?
O2 K1 K1 126.479(14) 7_655 10_557 ?
O1 K1 O1 73.956(14) 13_666 5_545 ?
O1 K1 N1 97.56(3) 13_666 7_645 ?
O1 K1 N1 97.56(3) 5_545 13_666 ?
O1 K1 N1 44.21(4) 13_666 13_666 ?
O1 K1 N1 44.21(4) 5_545 7_645 ?
O1 K1 C1 78.79(2) 5_545 13_666 ?
O1 K1 C1 22.36(4) 13_666 13_666 ?
O1 K1 C1 78.79(2) 13_666 5_545 ?
O1 K1 C1 22.36(4) 5_545 5_545 ?
O1 K1 K1 53.960(5) 13_666 10_557 ?
O1 K1 K1 126.042(5) 5_545 10_557 ?
O1 K1 K1 53.960(5) 5_545 10_556 ?
O1 K1 K1 126.042(5) 13_666 10_556 ?
N1 K1 N1 137.03(5) 13_666 7_645 ?
N1 K1 C1 113.53(3) 13_666 5_545 ?
N1 K1 C1 24.16(3) 7_645 5_545 ?
N1 K1 C1 24.16(3) 13_666 13_666 ?
N1 K1 C1 113.53(3) 7_645 13_666 ?
N1 K1 K1 55.700(13) 13_666 10_557 ?
N1 K1 K1 124.301(13) 13_666 10_556 ?
N1 K1 K1 55.700(13) 7_645 10_556 ?
N1 K1 K1 124.301(13) 7_645 10_557 ?
C1 K1 C1 91.06(3) 13_666 5_545 ?
C1 K1 K1 58.941(11) 13_666 10_557 ?
C1 K1 K1 121.060(11) 5_545 10_557 ?
C1 K1 K1 58.941(11) 5_545 10_556 ?
C1 K1 K1 121.060(11) 13_666 10_556 ?
K1 K1 K1 180.0 10_557 10_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
