# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

####################################################################### 
# 
# 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_DMAKCr
_database_code_depnum_ccdc_archive 'CCDC 1520954'
_audit_update_record             
;
2016-12-06 deposited with the CCDC.
2017-04-19 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            'C10 H22 Cr K N2 O12'
_chemical_formula_weight         453.39

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   8.5676(2)
_cell_length_b                   8.5676(2)
_cell_length_c                   23.7293(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1508.46(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2348
_cell_measurement_theta_min      2.5670
_cell_measurement_theta_max      25.9440

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             705
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_min  0.83769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'Enhance (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       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire1, long nozzle'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Sapphire1, long nozzle'
_diffrn_detector_area_resol_mean 8.4350
_diffrn_reflns_number            4856
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0292
_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       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.575
_diffrn_reflns_theta_max         25.609
_diffrn_reflns_theta_full        25.609
_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             641
_reflns_number_gt                573
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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)+(0.0284P)²+1.9592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         641
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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
C2 C 0.645(3) 0.305(2) 0.0412(2) 0.061(2) Uiso 0.3333 1 d . . P . .
H2A H 0.7544 0.4109 0.0303 0.092 Uiso 0.3333 1 calc R U P . .
H2B H 0.5512 0.2833 0.0148 0.092 Uiso 0.3333 1 calc R U P . .
H2C H 0.6636 0.2031 0.0413 0.092 Uiso 0.3333 1 calc R U P . .
N1 N 0.5957(8) 0.3282(9) 0.0940(2) 0.0545(15) Uiso 0.3333 1 d . . P . .
H1A H 0.6266 0.4440 0.0949 0.065 Uiso 0.3333 1 calc R U P . .
H1B H 0.4757 0.2672 0.0932 0.065 Uiso 0.3333 1 calc R U P . .
C3 C 0.636(7) 0.297(9) 0.1434(3) 0.089(9) Uani 0.3333 1 d . . P . .
H3A H 0.6737 0.2097 0.1409 0.133 Uiso 0.3333 1 calc R U P . .
H3B H 0.5315 0.2523 0.1673 0.133 Uiso 0.3333 1 calc R U P . .
H3C H 0.7312 0.4072 0.1589 0.133 Uiso 0.3333 1 calc R U P . .
Cr1 Cr 1.0000 1.0000 0.0000 0.0348(2) Uani 1 6 d S T P . .
K1 K 0.3333 0.6667 0.1667 0.0391(3) Uani 1 6 d S T P . .
O1 O 0.82710(19) 0.79783(19) 0.04735(6) 0.0465(4) Uani 1 1 d . . . . .
C1 C 0.6873(3) 0.7819(3) 0.07052(9) 0.0518(6) Uani 1 1 d . . . . .
H1 H 0.6638 0.8760 0.0657 0.062 Uiso 1 1 calc R U . . .
O2 O 0.5805(3) 0.6535(3) 0.09865(9) 0.0847(7) Uani 1 1 d . . . . .


_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
C2 N1 1.370(15) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N1 C3 1.29(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
Cr1 O1 1.9726(14) 11_565 ?
Cr1 O1 1.9726(14) 2_765 ?
Cr1 O1 1.9726(14) 12_655 ?
Cr1 O1 1.9726(14) 3_675 ?
Cr1 O1 1.9726(14) 10_775 ?
Cr1 O1 1.9726(14) . ?
K1 O2 2.7092(18) . ?
K1 O2 2.7092(18) 3_565 ?
K1 O2 2.7092(18) 2_665 ?
K1 O2 2.7092(18) 14_455 ?
K1 O2 2.7092(18) 15 ?
K1 O2 2.7093(18) 13_565 ?
K1 C1 3.519(2) . ?
K1 C1 3.519(2) 2_665 ?
K1 C1 3.519(2) 3_565 ?
K1 C1 3.519(2) 14_455 ?
K1 C1 3.519(2) 15 ?
K1 C1 3.519(2) 13_565 ?
O1 C1 1.262(3) . ?
C1 O2 1.219(3) . ?
C1 H1 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
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 N1 C2 132(5) . . ?
C3 N1 H1A 104.2 . . ?
C2 N1 H1A 104.2 . . ?
C3 N1 H1B 104.2 . . ?
C2 N1 H1B 104.2 . . ?
H1A N1 H1B 105.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 Cr1 O1 180.00(11) 11_565 2_765 ?
O1 Cr1 O1 90.76(6) 11_565 12_655 ?
O1 Cr1 O1 89.24(6) 2_765 12_655 ?
O1 Cr1 O1 89.24(6) 11_565 3_675 ?
O1 Cr1 O1 90.76(6) 2_765 3_675 ?
O1 Cr1 O1 180.00(7) 12_655 3_675 ?
O1 Cr1 O1 90.76(6) 11_565 10_775 ?
O1 Cr1 O1 89.24(6) 2_765 10_775 ?
O1 Cr1 O1 90.76(6) 12_655 10_775 ?
O1 Cr1 O1 89.24(6) 3_675 10_775 ?
O1 Cr1 O1 89.24(6) 11_565 . ?
O1 Cr1 O1 90.76(6) 2_765 . ?
O1 Cr1 O1 89.24(6) 12_655 . ?
O1 Cr1 O1 90.76(6) 3_675 . ?
O1 Cr1 O1 180.0 10_775 . ?
O2 K1 O2 88.15(7) . 3_565 ?
O2 K1 O2 88.15(7) . 2_665 ?
O2 K1 O2 88.14(7) 3_565 2_665 ?
O2 K1 O2 91.86(7) . 14_455 ?
O2 K1 O2 91.86(7) 3_565 14_455 ?
O2 K1 O2 180.0 2_665 14_455 ?
O2 K1 O2 91.86(7) . 15 ?
O2 K1 O2 180.0 3_565 15 ?
O2 K1 O2 91.85(7) 2_665 15 ?
O2 K1 O2 88.14(7) 14_455 15 ?
O2 K1 O2 180.0 . 13_565 ?
O2 K1 O2 91.85(7) 3_565 13_565 ?
O2 K1 O2 91.85(7) 2_665 13_565 ?
O2 K1 O2 88.14(7) 14_455 13_565 ?
O2 K1 O2 88.14(7) 15 13_565 ?
O2 K1 C1 16.98(5) . . ?
O2 K1 C1 95.18(6) 3_565 . ?
O2 K1 C1 72.98(6) 2_665 . ?
O2 K1 C1 107.02(6) 14_455 . ?
O2 K1 C1 84.83(6) 15 . ?
O2 K1 C1 163.02(6) 13_565 . ?
O2 K1 C1 95.18(6) . 2_665 ?
O2 K1 C1 72.98(6) 3_565 2_665 ?
O2 K1 C1 16.98(6) 2_665 2_665 ?
O2 K1 C1 163.02(6) 14_455 2_665 ?
O2 K1 C1 107.02(6) 15 2_665 ?
O2 K1 C1 84.82(6) 13_565 2_665 ?
C1 K1 C1 82.49(6) . 2_665 ?
O2 K1 C1 72.98(6) . 3_565 ?
O2 K1 C1 16.99(5) 3_565 3_565 ?
O2 K1 C1 95.18(6) 2_665 3_565 ?
O2 K1 C1 84.83(6) 14_455 3_565 ?
O2 K1 C1 163.02(6) 15 3_565 ?
O2 K1 C1 107.02(6) 13_565 3_565 ?
C1 K1 C1 82.50(6) . 3_565 ?
C1 K1 C1 82.49(6) 2_665 3_565 ?
O2 K1 C1 84.82(6) . 14_455 ?
O2 K1 C1 107.02(6) 3_565 14_455 ?
O2 K1 C1 163.02(6) 2_665 14_455 ?
O2 K1 C1 16.98(6) 14_455 14_455 ?
O2 K1 C1 72.98(6) 15 14_455 ?
O2 K1 C1 95.17(6) 13_565 14_455 ?
C1 K1 C1 97.51(6) . 14_455 ?
C1 K1 C1 180.0 2_665 14_455 ?
C1 K1 C1 97.51(6) 3_565 14_455 ?
O2 K1 C1 107.02(6) . 15 ?
O2 K1 C1 163.01(6) 3_565 15 ?
O2 K1 C1 84.82(6) 2_665 15 ?
O2 K1 C1 95.17(6) 14_455 15 ?
O2 K1 C1 16.98(5) 15 15 ?
O2 K1 C1 72.98(6) 13_565 15 ?
C1 K1 C1 97.51(6) . 15 ?
C1 K1 C1 97.51(6) 2_665 15 ?
C1 K1 C1 180.0 3_565 15 ?
C1 K1 C1 82.49(6) 14_455 15 ?
O2 K1 C1 163.02(6) . 13_565 ?
O2 K1 C1 84.82(6) 3_565 13_565 ?
O2 K1 C1 107.02(6) 2_665 13_565 ?
O2 K1 C1 72.98(6) 14_455 13_565 ?
O2 K1 C1 95.17(6) 15 13_565 ?
O2 K1 C1 16.98(5) 13_565 13_565 ?
C1 K1 C1 180.0 . 13_565 ?
C1 K1 C1 97.51(6) 2_665 13_565 ?
C1 K1 C1 97.51(6) 3_565 13_565 ?
C1 K1 C1 82.49(6) 14_455 13_565 ?
C1 K1 C1 82.49(6) 15 13_565 ?
C1 O1 Cr1 126.75(15) . . ?
O2 C1 O1 125.4(2) . . ?
O1 C1 K1 162.00(16) . . ?
O2 C1 H1 117.3 . . ?
O1 C1 H1 117.3 . . ?
K1 C1 H1 78.0 . . ?
C1 O2 K1 122.55(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O2 0.89 2.02 2.856(7) 155.3 .
N1 H1B O1 0.89 2.46 3.243(6) 146.8 2_655
N1 H1B O2 0.89 2.55 3.008(7) 112.6 2_655

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_DMAKCr_80K
_database_code_depnum_ccdc_archive 'CCDC 1520956'
_audit_update_record             
;
2016-12-06 deposited with the CCDC.
2017-04-19 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            'C5 H11 Cr0.50 K0.50 N O6'
_chemical_formula_weight         226.70

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.559(8)
_cell_length_b                   8.602(7)
_cell_length_c                   9.156(7)
_cell_angle_alpha                63.07(10)
_cell_angle_beta                 63.19(10)
_cell_angle_gamma                61.08(10)
_cell_volume                     502.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    79.9(4)
_cell_measurement_reflns_used    840
_cell_measurement_theta_min      4.4070
_cell_measurement_theta_max      28.6390

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             235
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_min  0.68793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      79.9(4)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Enhance (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       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            8317
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_av_R_equivalents  0.0619
_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       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.399
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.681
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             1842
_reflns_number_gt                880
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
refined from one of theree twin domains that are generated
after the phase transition
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1744P)²+0.5876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1842
_refine_ls_number_parameters     108
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.1259
_refine_ls_wR_factor_ref         0.4003
_refine_ls_wR_factor_gt          0.3297
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.168
_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
C4 C 0.6647(16) 0.2916(16) 0.2915(15) 0.078(3) Uiso 1 1 d . . . . .
H4 H 0.7737 0.1971 0.3148 0.094 Uiso 1 1 calc R U . . .
C5 C 0.7918(15) -0.2426(15) 0.2912(14) 0.075(3) Uiso 1 1 d . . . . .
H5 H 0.6950 -0.2772 0.3103 0.089 Uiso 1 1 calc R U . . .
C11 C 0.240(3) 0.706(3) 0.377(2) 0.080(7) Uiso 0.549(14) 1 d D . P A 1
H11A H 0.2345 0.5864 0.4059 0.120 Uiso 0.549(14) 1 calc R U P A 1
H11B H 0.1486 0.7640 0.4641 0.120 Uiso 0.549(14) 1 calc R U P A 1
H11C H 0.3627 0.6904 0.3686 0.120 Uiso 0.549(14) 1 calc R U P A 1
C21 C 0.357(3) 0.818(3) 0.055(2) 0.092(5) Uiso 0.549(14) 1 d D . P A 1
H21A H 0.4599 0.8219 0.0671 0.138 Uiso 0.549(14) 1 calc R U P A 1
H21B H 0.3167 0.9226 -0.0380 0.138 Uiso 0.549(14) 1 calc R U P A 1
H21C H 0.3946 0.7046 0.0307 0.138 Uiso 0.549(14) 1 calc R U P A 1
N1 N 0.203(2) 0.823(3) 0.2123(18) 0.101(5) Uiso 0.549(14) 1 d D . P A 1
H1A H 0.1204 0.7938 0.2060 0.121 Uiso 0.549(14) 1 calc R U P A 1
H1B H 0.1481 0.9403 0.2146 0.121 Uiso 0.549(14) 1 calc R U P A 1
C12 C 0.177(4) 0.705(3) 0.386(2) 0.065(7) Uiso 0.451(14) 1 d D . P A -1
H12A H 0.1361 0.8296 0.3893 0.098 Uiso 0.451(14) 1 calc R U P A -1
H12B H 0.2481 0.6193 0.4651 0.098 Uiso 0.451(14) 1 calc R U P A -1
H12C H 0.0696 0.6745 0.4178 0.098 Uiso 0.451(14) 1 calc R U P A -1
C22 C 0.292(4) 0.817(4) 0.042(2) 0.092(5) Uiso 0.451(14) 1 d D . P A -1
H22A H 0.1753 0.9205 0.0470 0.138 Uiso 0.451(14) 1 calc R U P A -1
H22B H 0.3053 0.7510 -0.0262 0.138 Uiso 0.451(14) 1 calc R U P A -1
H22C H 0.3931 0.8625 -0.0087 0.138 Uiso 0.451(14) 1 calc R U P A -1
N2 N 0.293(3) 0.695(3) 0.2120(19) 0.101(5) Uiso 0.451(14) 1 d D . P A -1
H2A H 0.4076 0.6659 0.2128 0.121 Uiso 0.451(14) 1 calc R U P A -1
H2B H 0.2926 0.5920 0.2112 0.121 Uiso 0.451(14) 1 calc R U P A -1
Cr1 Cr 0.5000 0.0000 0.5000 0.0714(11) Uani 1 2 d S . P . .
K2 K 0.0000 0.5000 0.0000 0.0706(12) Uani 1 2 d S . P . .
O1 O 0.3783(11) 0.0152(10) 0.3537(8) 0.075(2) Uani 1 1 d . . . . .
O2 O 0.5173(11) 0.2485(10) 0.3553(8) 0.078(2) Uani 1 1 d . . . . .
O3 O 0.7499(10) -0.1200(10) 0.3542(8) 0.074(2) Uani 1 1 d . . . . .
O4 O -0.0504(11) 0.6775(13) 0.2058(9) 0.097(3) Uani 1 1 d . . . . .
O5 O 0.1713(13) 0.1707(11) 0.2049(9) 0.097(3) Uani 1 1 d . . . . .
O6 O -0.3266(12) 0.4458(12) 0.2032(9) 0.096(3) Uani 1 1 d . . . . .
C3 C 0.2560(15) 0.1613(17) 0.2902(13) 0.075(3) Uani 1 1 d . . . . .
H3 H 0.2279 0.2705 0.3096 0.090 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
C4 O6 1.220(12) 1_655 ?
C4 O2 1.289(12) . ?
C4 H4 0.9300 . ?
C5 O4 1.243(12) 1_645 ?
C5 O3 1.254(12) . ?
C5 H5 0.9300 . ?
C11 C12 0.52(3) . ?
C11 N2 1.402(17) . ?
C11 N1 1.460(17) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C21 C22 0.62(4) . ?
C21 N2 1.398(17) . ?
C21 N1 1.449(17) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N1 N2 0.99(3) . ?
N1 C22 1.405(17) . ?
N1 C12 1.429(17) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C12 N2 1.467(17) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C22 N2 1.432(17) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
Cr1 O1 1.966(7) . ?
Cr1 O1 1.966(7) 2_656 ?
Cr1 O2 1.978(7) 2_656 ?
Cr1 O2 1.978(7) . ?
Cr1 O3 1.990(8) 2_656 ?
Cr1 O3 1.990(8) . ?
K2 O6 2.698(9) . ?
K2 O6 2.698(9) 2_565 ?
K2 O4 2.702(8) . ?
K2 O4 2.702(8) 2_565 ?
K2 O5 2.710(9) . ?
K2 O5 2.710(9) 2_565 ?


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 Cr1 O1 180.0 . 2_656 ?
O1 Cr1 O2 89.8(3) . 2_656 ?
O1 Cr1 O2 90.2(3) 2_656 2_656 ?
O1 Cr1 O2 90.2(3) . . ?
O1 Cr1 O2 89.8(3) 2_656 . ?
O2 Cr1 O2 180.0 2_656 . ?
O1 Cr1 O3 89.5(3) . 2_656 ?
O1 Cr1 O3 90.5(3) 2_656 2_656 ?
O2 Cr1 O3 90.4(3) 2_656 2_656 ?
O2 Cr1 O3 89.6(3) . 2_656 ?
O1 Cr1 O3 90.5(3) . . ?
O1 Cr1 O3 89.5(3) 2_656 . ?
O2 Cr1 O3 89.6(3) 2_656 . ?
O2 Cr1 O3 90.4(3) . . ?
O3 Cr1 O3 180.0 2_656 . ?
O6 K2 O6 180.0 . 2_565 ?
O6 K2 O4 88.5(3) . . ?
O6 K2 O4 91.5(3) 2_565 . ?
O6 K2 O4 91.5(3) . 2_565 ?
O6 K2 O4 88.5(3) 2_565 2_565 ?
O4 K2 O4 180.0 . 2_565 ?
O6 K2 O5 87.7(3) . . ?
O6 K2 O5 92.3(3) 2_565 . ?
O4 K2 O5 89.9(3) . . ?
O4 K2 O5 90.1(3) 2_565 . ?
O6 K2 O5 92.3(3) . 2_565 ?
O6 K2 O5 87.7(3) 2_565 2_565 ?
O4 K2 O5 90.1(3) . 2_565 ?
O4 K2 O5 89.9(3) 2_565 2_565 ?
O5 K2 O5 180.0 . 2_565 ?
C3 O1 Cr1 125.1(7) . . ?
C4 O2 Cr1 126.1(8) . . ?
C5 O3 Cr1 126.7(7) . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.89 2.13 3.02(2) 170.5 .
N1 H1B O5 0.89 2.04 2.84(2) 148.3 1_565


_refine_diff_density_max         0.815
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_Etylo_KCr
_database_code_depnum_ccdc_archive 'CCDC 1520955'
_audit_update_record             
;
2016-12-06 deposited with the CCDC.
2017-04-19 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            'C10 H22 Cr K N2 O12'
_chemical_formula_weight         453.39

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   8.0147(2)
_cell_length_b                   9.8547(3)
_cell_length_c                   12.3886(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.052(3)
_cell_angle_gamma                90
_cell_volume                     978.48(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    4047
_cell_measurement_theta_min      3.0430
_cell_measurement_theta_max      27.6150

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             470
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_min  0.94431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.955
_oxdiff_exptl_absorpt_empirical_full_max 1.072
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      297(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (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       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire1, long nozzle'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Sapphire1, long nozzle'
_diffrn_detector_area_resol_mean 8.4350
_diffrn_reflns_number            9982
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         26.353
_diffrn_reflns_theta_full        26.353
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1993
_reflns_number_gt                1446
_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       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_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)+(0.0440P)²+0.2300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1993
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Cr1 Cr 0.0000 0.0000 0.0000 0.02353(16) Uani 1 2 d S . P . .
K1 K 0.5000 0.5000 0.0000 0.03049(19) Uani 1 2 d S . P . .
O1 O 0.19686(19) 0.09089(17) -0.06114(13) 0.0318(4) Uani 1 1 d . . . . .
O2 O 0.1288(2) -0.03679(17) 0.13218(13) 0.0310(4) Uani 1 1 d . . . . .
O3 O 0.0756(2) -0.17140(16) -0.06492(13) 0.0306(4) Uani 1 1 d . . . . .
O4 O 0.3969(2) 0.2448(2) -0.06626(16) 0.0470(5) Uani 1 1 d . . . . .
O5 O 0.3429(2) 0.4441(2) 0.19145(14) 0.0520(6) Uani 1 1 d . . . . .
O6 O 0.2429(2) 0.6539(2) -0.08400(17) 0.0547(6) Uani 1 1 d . . . . .
C7 C 0.2768(3) 0.1896(3) -0.0235(2) 0.0379(6) Uani 1 1 d . . . . .
H7 H 0.2419 0.2240 0.0426 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4227(3) 0.4738(3) 0.2723(2) 0.0409(7) Uani 1 1 d . . . . .
H8 H 0.5301 0.5071 0.2624 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2057(3) -0.2370(3) -0.0428(2) 0.0398(6) Uani 1 1 d . . . . .
H9 H 0.2784 -0.2005 0.0080 0.048 Uiso 1 1 calc R U . . .
N1 N -0.0018(3) 0.6007(2) -0.24844(18) 0.0431(6) Uani 1 1 d . . . . .
H1A H -0.1086 0.6062 -0.2292 0.065 Uiso 1 1 calc R U . . .
H1B H 0.0154 0.6511 -0.3070 0.065 Uiso 1 1 calc R U . . .
H1C H 0.0622 0.6308 -0.1948 0.065 Uiso 1 1 calc R U . . .
C1A C 0.0412(5) 0.4569(4) -0.2724(3) 0.0693(10) Uani 1 1 d D . . . .
H1A1 H -0.0243 0.4255 -0.3333 0.083 Uiso 1 1 calc R U . . .
H1A2 H 0.1582 0.4505 -0.2915 0.083 Uiso 1 1 calc R U . . .
C2A C 0.0082(6) 0.3720(5) -0.1796(5) 0.123(2) Uani 1 1 d D . . . .
H2A1 H 0.0515 0.4148 -0.1159 0.185 Uiso 1 1 calc R U . . .
H2A2 H 0.0612 0.2855 -0.1894 0.185 Uiso 1 1 calc R U . . .
H2A3 H -0.1100 0.3593 -0.1721 0.185 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
Cr1 O3 1.9668(16) 3 ?
Cr1 O3 1.9668(16) . ?
Cr1 O2 1.9684(16) 3 ?
Cr1 O2 1.9684(16) . ?
Cr1 O1 1.9665(15) 3 ?
Cr1 O1 1.9666(15) . ?
K1 O5 2.7422(18) . ?
K1 O5 2.7422(18) 3_665 ?
K1 O6 2.7614(19) 3_665 ?
K1 O6 2.7615(19) . ?
K1 O4 2.7711(19) 3_665 ?
K1 O4 2.7711(19) . ?
K1 C8 3.441(3) . ?
K1 C8 3.441(3) 3_665 ?
O1 C7 1.255(3) . ?
O2 C8 1.257(3) 2_545 ?
O3 C9 1.257(3) . ?
O4 C7 1.226(3) . ?
O5 C8 1.224(3) . ?
O6 C9 1.228(3) 1_565 ?
C7 H7 0.9300 . ?
C8 O2 1.257(3) 2 ?
C8 H8 0.9300 . ?
C9 O6 1.228(3) 1_545 ?
C9 H9 0.9300 . ?
N1 C1A 1.488(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1A C2A 1.446(5) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?

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 Cr1 O3 180.00(9) 3 . ?
O3 Cr1 O2 91.17(7) 3 3 ?
O3 Cr1 O2 88.83(7) . 3 ?
O3 Cr1 O2 88.83(7) 3 . ?
O3 Cr1 O2 91.17(7) . . ?
O2 Cr1 O2 180.0 3 . ?
O3 Cr1 O1 89.19(7) 3 3 ?
O3 Cr1 O1 90.81(7) . 3 ?
O2 Cr1 O1 89.09(7) 3 3 ?
O2 Cr1 O1 90.91(7) . 3 ?
O3 Cr1 O1 90.81(7) 3 . ?
O3 Cr1 O1 89.19(7) . . ?
O2 Cr1 O1 90.91(7) 3 . ?
O2 Cr1 O1 89.09(7) . . ?
O1 Cr1 O1 180.0 3 . ?
O5 K1 O5 180.0 . 3_665 ?
O5 K1 O6 84.65(6) . 3_665 ?
O5 K1 O6 95.35(6) 3_665 3_665 ?
O5 K1 O6 95.35(6) . . ?
O5 K1 O6 84.65(6) 3_665 . ?
O6 K1 O6 180.0 3_665 . ?
O5 K1 O4 93.62(6) . 3_665 ?
O5 K1 O4 86.38(6) 3_665 3_665 ?
O6 K1 O4 99.47(6) 3_665 3_665 ?
O6 K1 O4 80.53(6) . 3_665 ?
O5 K1 O4 86.38(6) . . ?
O5 K1 O4 93.62(6) 3_665 . ?
O6 K1 O4 80.53(6) 3_665 . ?
O6 K1 O4 99.47(6) . . ?
O4 K1 O4 180.0 3_665 . ?
O5 K1 C8 18.83(6) . . ?
O5 K1 C8 161.17(6) 3_665 . ?
O6 K1 C8 74.00(6) 3_665 . ?
O6 K1 C8 106.00(6) . . ?
O4 K1 C8 80.30(6) 3_665 . ?
O4 K1 C8 99.70(6) . . ?
O5 K1 C8 161.17(6) . 3_665 ?
O5 K1 C8 18.83(6) 3_665 3_665 ?
O6 K1 C8 106.00(6) 3_665 3_665 ?
O6 K1 C8 74.00(6) . 3_665 ?
O4 K1 C8 99.70(6) 3_665 3_665 ?
O4 K1 C8 80.30(6) . 3_665 ?
C8 K1 C8 180.0 . 3_665 ?
C7 O1 Cr1 128.30(16) . . ?
C8 O2 Cr1 126.53(16) 2_545 . ?
C9 O3 Cr1 127.46(17) . . ?
C7 O4 K1 120.56(17) . . ?
C8 O5 K1 114.85(17) . . ?
C9 O6 K1 120.37(18) 1_565 . ?
O4 C7 O1 125.8(2) . . ?
O4 C7 H7 117.1 . . ?
O1 C7 H7 117.1 . . ?
O5 C8 O2 125.4(3) . 2 ?
O5 C8 K1 46.32(13) . . ?
O2 C8 K1 171.22(18) 2 . ?
O5 C8 H8 117.3 . . ?
O2 C8 H8 117.3 2 . ?
K1 C8 H8 71.1 . . ?
O6 C9 O3 124.1(3) 1_545 . ?
O6 C9 H9 117.9 1_545 . ?
O3 C9 H9 117.9 . . ?
C1A N1 H1A 109.5 . . ?
C1A N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1A N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2A C1A N1 110.5(4) . . ?
C2A C1A H1A1 109.5 . . ?
N1 C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
N1 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 108.1 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9 O2 0.93 2.53 2.995(3) 111.1 .
N1 H1A O5 0.89 2.00 2.859(3) 162.1 3_565
N1 H1B O4 0.89 1.95 2.828(3) 167.2 2_554
N1 H1C O3 0.89 2.53 3.255(3) 139.1 1_565
N1 H1C O6 0.89 2.01 2.874(3) 164.4 .
C1A H1A2 O1 0.97 2.57 3.227(4) 125.3 2_554

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.058

