# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1849334'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-07-30 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         
'2(C2 H8 N 1+), (K3 Y3 (C5 H2 N2 O4)6 ), 2(Cl 1-), 0.31(O H2)'
_chemical_formula_sum            'C34 H28.62 Cl2 K3 N14 O24.31 Y3'
_chemical_formula_weight         1477.26

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'
Cl Cl 0.3639 0.7018 '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'
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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   28.006(4)
_cell_length_b                   28.006(4)
_cell_length_c                   28.006(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21966(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    9091
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      67.11

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             11730
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    7.901
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6594
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0647 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.8758.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\ms'
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            73418
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.866
_diffrn_reflns_theta_max         67.222
_diffrn_reflns_theta_full        67.222
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1647
_reflns_number_gt                1595
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material  
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'

_refine_special_details          
;C-N distances in dimethylammonium cation were restrained to 1.48(1)A
 and U'ij components of its C and N atoms were restrained to be
 isotropic: ISOR 0.006 N3A, ISOR 0.01 C6A and ISOR 0.009 C7A.
 The cation is disordered over two position with equal occupancies of 0.5.
 Hydrogen atoms are placed at calculated positions and refined using
 a riding model with Uiso(H) = 1.2Ueq(C) or 1.5Ueq(C).
 Strongly delocalized electron density was found in 16 voids in the structure
 with total volume of 829 A^3 per unit cell.
 The SQUEEZE procedure revealed 49 electrons per unit cell
 which was assumed as 5 water molecules per unit cell.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+70.2357P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1647
_refine_ls_number_parameters     140
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_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
Y1 Y 0.56828(2) 0.6250 0.31828(2) 0.01298(16) Uani 1 2 d S T P . .
K1 K 0.56163(3) 0.5000 0.2500 0.0200(2) Uani 1 2 d S T P . .
O1 O 0.49055(7) 0.64995(7) 0.32567(6) 0.0170(4) Uani 1 1 d . . . . .
O2 O 0.43853(7) 0.68491(7) 0.37402(7) 0.0170(4) Uani 1 1 d . . . . .
O3 O 0.52334(7) 0.55701(7) 0.31679(7) 0.0239(5) Uani 1 1 d . . . . .
O4 O 0.48884(8) 0.48766(7) 0.33214(8) 0.0268(5) Uani 1 1 d . . . . .
C1 C 0.44542(9) 0.60194(10) 0.37950(10) 0.0165(5) Uani 1 1 d . . . . .
C2 C 0.45836(10) 0.55526(10) 0.37038(10) 0.0178(5) Uani 1 1 d . . . . .
N1 N 0.40999(8) 0.60264(8) 0.41373(8) 0.0193(5) Uani 1 1 d . . . . .
C3 C 0.40205(11) 0.55761(10) 0.42499(11) 0.0230(6) Uani 1 1 d . . . . .
H3 H 0.3793 0.5473 0.4479 0.028 Uiso 1 1 calc R U . . .
N2 N 0.43032(8) 0.52813(8) 0.39987(9) 0.0216(5) Uani 1 1 d . . . . .
H2 H 0.4308 0.4968 0.4020 0.026 Uiso 1 1 calc R U . . .
C4 C 0.45952(9) 0.64845(9) 0.35814(9) 0.0147(5) Uani 1 1 d . . . . .
C5 C 0.49260(10) 0.53135(10) 0.33719(10) 0.0183(6) Uani 1 1 d . . . . .
Cl1 Cl 0.41739(2) 0.41739(2) 0.41739(2) 0.0225(3) Uani 1 3 d S T P . .
N3A N 0.4267(3) 0.4099(4) 0.3058(3) 0.045(2) Uani 0.3333 1 d D U P A -1
H3AA H 0.3972 0.4041 0.3183 0.054 Uiso 0.3333 1 calc R U P A -1
H3AB H 0.4398 0.4347 0.3221 0.054 Uiso 0.3333 1 calc R U P A -1
C6A C 0.4222(7) 0.4222(8) 0.2560(4) 0.092(6) Uani 0.3333 1 d D U P A -1
H6AA H 0.4020 0.4506 0.2528 0.139 Uiso 0.3333 1 calc R U P A -1
H6AB H 0.4539 0.4289 0.2427 0.139 Uiso 0.3333 1 calc R U P A -1
H6AC H 0.4077 0.3956 0.2386 0.139 Uiso 0.3333 1 calc R U P A -1
C7A C 0.4577(7) 0.3661(6) 0.3113(6) 0.081(6) Uani 0.3333 1 d D U P A -1
H7AA H 0.4606 0.3580 0.3452 0.121 Uiso 0.3333 1 calc R U P A -1
H7AB H 0.4433 0.3393 0.2940 0.121 Uiso 0.3333 1 calc R U P A -1
H7AC H 0.4895 0.3726 0.2981 0.121 Uiso 0.3333 1 calc R U P A -1


_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
Y1 O3 2.283(2) 22_564 ?
Y1 O3 2.283(2) . ?
Y1 O1 2.2955(19) 22_564 ?
Y1 O1 2.2955(19) . ?
Y1 O2 2.4051(19) 87_656 ?
Y1 O2 2.4051(19) 53_666 ?
Y1 N1 2.474(2) 87_656 ?
Y1 N1 2.474(2) 53_666 ?
K1 K1 0.0000(18) 28_455 ?
K1 O3 2.683(2) . ?
K1 O3 2.683(2) 28_455 ?
K1 O1 2.8418(19) 22_564 ?
K1 O1 2.8418(19) 45_445 ?
K1 O2 3.056(2) 22_564 ?
K1 O2 3.056(2) 45_445 ?
K1 O2 3.088(2) 53_666 ?
K1 O2 3.088(2) 78_654 ?
K1 O4 3.093(2) . ?
K1 O4 3.093(2) 28_455 ?
K1 K1 3.5495(19) 65_765 ?
K1 Y1 3.9934(5) 28_455 ?
O1 C4 1.259(3) . ?
O1 K1 2.8419(19) 22_564 ?
O1 K1 2.8419(19) 47_544 ?
O2 C4 1.260(3) . ?
O2 Y1 2.4052(19) 57_666 ?
O2 K1 3.056(2) 47_544 ?
O2 K1 3.056(2) 22_564 ?
O2 K1 3.088(2) 57_666 ?
O3 C5 1.259(3) . ?
O3 K1 2.683(2) 28_455 ?
O4 C5 1.236(4) . ?
O4 K1 3.093(2) 28_455 ?
C1 N1 1.380(4) . ?
C1 C2 1.381(4) . ?
C1 C4 1.487(4) . ?
C2 N2 1.370(4) . ?
C2 C5 1.494(4) . ?
N1 C3 1.319(4) . ?
N1 Y1 2.474(2) 57_666 ?
C3 N2 1.343(4) . ?
C3 H3 0.9500 . ?
N2 H2 0.8800 . ?
C4 K1 3.327(3) 22_564 ?
C4 K1 3.327(3) 47_544 ?
C5 K1 3.236(3) 28_455 ?
N3A C6A 1.442(10) . ?
N3A C7A 1.512(10) . ?
N3A H3AA 0.9100 . ?
N3A H3AB 0.9100 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?

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
O3 Y1 O3 132.50(11) 22_564 . ?
O3 Y1 O1 74.49(7) 22_564 22_564 ?
O3 Y1 O1 77.20(7) . 22_564 ?
O3 Y1 O1 77.21(7) 22_564 . ?
O3 Y1 O1 74.50(7) . . ?
O1 Y1 O1 105.28(9) 22_564 . ?
O3 Y1 O2 75.68(7) 22_564 87_656 ?
O3 Y1 O2 127.50(7) . 87_656 ?
O1 Y1 O2 149.95(7) 22_564 87_656 ?
O1 Y1 O2 71.28(6) . 87_656 ?
O3 Y1 O2 127.50(7) 22_564 53_666 ?
O3 Y1 O2 75.68(7) . 53_666 ?
O1 Y1 O2 71.28(6) 22_564 53_666 ?
O1 Y1 O2 149.95(7) . 53_666 ?
O2 Y1 O2 126.67(9) 87_656 53_666 ?
O3 Y1 N1 78.36(8) 22_564 87_656 ?
O3 Y1 N1 145.87(8) . 87_656 ?
O1 Y1 N1 103.47(7) 22_564 87_656 ?
O1 Y1 N1 135.24(7) . 87_656 ?
O2 Y1 N1 66.64(7) 87_656 87_656 ?
O2 Y1 N1 72.49(7) 53_666 87_656 ?
O3 Y1 N1 145.87(8) 22_564 53_666 ?
O3 Y1 N1 78.36(8) . 53_666 ?
O1 Y1 N1 135.24(7) 22_564 53_666 ?
O1 Y1 N1 103.47(7) . 53_666 ?
O2 Y1 N1 72.49(7) 87_656 53_666 ?
O2 Y1 N1 66.64(7) 53_666 53_666 ?
N1 Y1 N1 78.01(11) 87_656 53_666 ?
K1 K1 O3 0(10) 28_455 . ?
K1 K1 O3 0(10) 28_455 28_455 ?
O3 K1 O3 132.88(10) . 28_455 ?
K1 K1 O1 0(10) 28_455 22_564 ?
O3 K1 O1 62.19(6) . 22_564 ?
O3 K1 O1 125.25(6) 28_455 22_564 ?
K1 K1 O1 0(10) 28_455 45_445 ?
O3 K1 O1 125.25(6) . 45_445 ?
O3 K1 O1 62.19(6) 28_455 45_445 ?
O1 K1 O1 164.10(8) 22_564 45_445 ?
K1 K1 O2 0(10) 28_455 22_564 ?
O3 K1 O2 105.45(5) . 22_564 ?
O3 K1 O2 101.00(6) 28_455 22_564 ?
O1 K1 O2 43.98(5) 22_564 22_564 ?
O1 K1 O2 124.16(6) 45_445 22_564 ?
K1 K1 O2 0(10) 28_455 45_445 ?
O3 K1 O2 101.00(6) . 45_445 ?
O3 K1 O2 105.45(5) 28_455 45_445 ?
O1 K1 O2 124.16(6) 22_564 45_445 ?
O1 K1 O2 43.98(5) 45_445 45_445 ?
O2 K1 O2 110.25(8) 22_564 45_445 ?
K1 K1 O2 0(10) 28_455 53_666 ?
O3 K1 O2 59.33(6) . 53_666 ?
O3 K1 O2 167.60(7) 28_455 53_666 ?
O1 K1 O2 54.86(5) 22_564 53_666 ?
O1 K1 O2 114.46(6) 45_445 53_666 ?
O2 K1 O2 70.51(2) 22_564 53_666 ?
O2 K1 O2 70.51(2) 45_445 53_666 ?
K1 K1 O2 0(10) 28_455 78_654 ?
O3 K1 O2 167.60(7) . 78_654 ?
O3 K1 O2 59.33(6) 28_455 78_654 ?
O1 K1 O2 114.46(6) 22_564 78_654 ?
O1 K1 O2 54.86(5) 45_445 78_654 ?
O2 K1 O2 70.51(2) 22_564 78_654 ?
O2 K1 O2 70.51(2) 45_445 78_654 ?
O2 K1 O2 108.59(8) 53_666 78_654 ?
K1 K1 O4 0(10) 28_455 . ?
O3 K1 O4 44.32(6) . . ?
O3 K1 O4 100.87(7) 28_455 . ?
O1 K1 O4 105.70(5) 22_564 . ?
O1 K1 O4 84.94(5) 45_445 . ?
O2 K1 O4 149.59(5) 22_564 . ?
O2 K1 O4 83.76(5) 45_445 . ?
O2 K1 O4 90.45(5) 53_666 . ?
O2 K1 O4 139.59(5) 78_654 . ?
K1 K1 O4 0(10) 28_455 28_455 ?
O3 K1 O4 100.87(7) . 28_455 ?
O3 K1 O4 44.32(6) 28_455 28_455 ?
O1 K1 O4 84.94(5) 22_564 28_455 ?
O1 K1 O4 105.70(5) 45_445 28_455 ?
O2 K1 O4 83.75(5) 22_564 28_455 ?
O2 K1 O4 149.59(5) 45_445 28_455 ?
O2 K1 O4 139.59(5) 53_666 28_455 ?
O2 K1 O4 90.45(5) 78_654 28_455 ?
O4 K1 O4 97.54(9) . 28_455 ?
K1 K1 K1 0(10) 28_455 65_765 ?
O3 K1 K1 113.56(5) . 65_765 ?
O3 K1 K1 113.56(5) 28_455 65_765 ?
O1 K1 K1 82.05(4) 22_564 65_765 ?
O1 K1 K1 82.05(4) 45_445 65_765 ?
O2 K1 K1 55.13(4) 22_564 65_765 ?
O2 K1 K1 55.13(4) 45_445 65_765 ?
O2 K1 K1 54.29(4) 53_666 65_765 ?
O2 K1 K1 54.29(4) 78_654 65_765 ?
O4 K1 K1 131.23(5) . 65_765 ?
O4 K1 K1 131.23(5) 28_455 65_765 ?
K1 K1 Y1 0(7) 28_455 28_455 ?
O3 K1 Y1 150.95(5) . 28_455 ?
O3 K1 Y1 33.18(4) 28_455 28_455 ?
O1 K1 Y1 144.42(4) 22_564 28_455 ?
O1 K1 Y1 34.28(4) 45_445 28_455 ?
O2 K1 Y1 103.09(4) 22_564 28_455 ?
O2 K1 Y1 73.75(3) 45_445 28_455 ?
O2 K1 Y1 138.10(4) 53_666 28_455 ?
O2 K1 Y1 36.99(4) 78_654 28_455 ?
O4 K1 Y1 106.79(4) . 28_455 ?
O4 K1 Y1 76.85(4) 28_455 28_455 ?
K1 K1 Y1 87.326(13) 65_765 28_455 ?
C4 O1 Y1 135.21(17) . . ?
C4 O1 K1 101.37(16) . 22_564 ?
Y1 O1 K1 101.50(7) . 22_564 ?
C4 O1 K1 101.37(16) . 47_544 ?
Y1 O1 K1 101.50(7) . 47_544 ?
K1 O1 K1 0.00(4) 22_564 47_544 ?
C4 O2 Y1 123.53(17) . 57_666 ?
C4 O2 K1 91.08(15) . 47_544 ?
Y1 O2 K1 145.39(7) 57_666 47_544 ?
C4 O2 K1 91.08(15) . 22_564 ?
Y1 O2 K1 145.39(7) 57_666 22_564 ?
K1 O2 K1 0.00(3) 47_544 22_564 ?
C4 O2 K1 115.12(16) . 57_666 ?
Y1 O2 K1 92.42(6) 57_666 57_666 ?
K1 O2 K1 70.58(5) 47_544 57_666 ?
K1 O2 K1 70.58(5) 22_564 57_666 ?
C5 O3 Y1 147.70(18) . . ?
C5 O3 K1 104.47(17) . 28_455 ?
Y1 O3 K1 106.78(7) . 28_455 ?
C5 O3 K1 104.47(17) . . ?
Y1 O3 K1 106.78(7) . . ?
K1 O3 K1 0.0 28_455 . ?
C5 O4 K1 85.31(16) . 28_455 ?
C5 O4 K1 85.31(16) . . ?
K1 O4 K1 0.0 28_455 . ?
N1 C1 C2 109.3(2) . . ?
N1 C1 C4 117.3(2) . . ?
C2 C1 C4 133.3(2) . . ?
N2 C2 C1 105.3(2) . . ?
N2 C2 C5 119.6(2) . . ?
C1 C2 C5 135.1(3) . . ?
C3 N1 C1 105.9(2) . . ?
C3 N1 Y1 137.79(19) . 57_666 ?
C1 N1 Y1 116.05(17) . 57_666 ?
N1 C3 N2 111.3(3) . . ?
N1 C3 H3 124.3 . . ?
N2 C3 H3 124.3 . . ?
C3 N2 C2 108.2(2) . . ?
C3 N2 H2 125.9 . . ?
C2 N2 H2 125.9 . . ?
O1 C4 O2 123.4(2) . . ?
O1 C4 C1 120.2(2) . . ?
O2 C4 C1 116.4(2) . . ?
O1 C4 K1 56.86(13) . 22_564 ?
O2 C4 K1 66.68(14) . 22_564 ?
C1 C4 K1 175.48(18) . 22_564 ?
O1 C4 K1 56.86(13) . 47_544 ?
O2 C4 K1 66.68(14) . 47_544 ?
C1 C4 K1 175.48(18) . 47_544 ?
K1 C4 K1 0.00(3) 22_564 47_544 ?
O4 C5 O3 124.9(3) . . ?
O4 C5 C2 117.4(2) . . ?
O3 C5 C2 117.7(2) . . ?
O4 C5 K1 72.31(15) . 28_455 ?
O3 C5 K1 53.40(14) . 28_455 ?
C2 C5 K1 167.06(18) . 28_455 ?
C6A N3A C7A 110.0(13) . . ?
C6A N3A H3AA 109.7 . . ?
C7A N3A H3AA 109.7 . . ?
C6A N3A H3AB 109.7 . . ?
C7A N3A H3AB 109.7 . . ?
H3AA N3A H3AB 108.2 . . ?
N3A C6A H6AA 109.5 . . ?
N3A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
N3A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N3A C7A H7AA 109.5 . . ?
N3A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
N3A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?

_refine_diff_density_max         0.922
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.097


# SQUEEZE RESULTS (Version =  41016)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 52 3 ' '
2 0.500 0.000 0.000 52 3 ' '
3 0.500 0.000 0.500 52 3 ' '
4 1.000 0.000 0.500 52 3 ' '
5 0.750 0.250 0.250 52 3 ' '
6 0.250 0.250 0.250 52 3 ' '
7 0.250 0.250 0.750 52 3 ' '
8 0.750 0.250 0.750 52 3 ' '
9 0.500 0.500 0.000 52 3 ' '
10 1.000 0.500 0.500 52 3 ' '
11 0.500 0.500 0.500 52 3 ' '
12 0.000 0.500 1.000 52 3 ' '
13 0.750 0.750 0.250 52 3 ' '
14 0.250 0.750 0.250 52 3 ' '
15 0.250 0.750 0.750 52 3 ' '
16 0.750 0.750 0.750 52 3 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT094_shelx               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.01 Report
RESPONSE: It was not possible to model well other orientations of
 the DMA+ cation.
;
_vrf_PLAT911_shelx               
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.598          3 Report
RESPONSE: These reflexes were omitted from the refinement process due to bad
 statistics.
;
# end Validation Reply Form





