# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_293K
_database_code_depnum_ccdc_archive 'CCDC 1836882'
loop_
_audit_author_name
_audit_author_address
'BBa|ej Dziuk'
;Opole University
Poland
;
_audit_update_record             
;
2018-04-13 deposited with the CCDC.	2019-03-18 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 H18 Cr N2 Na O12'
_chemical_formula_weight         409.23

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'
O O 0.0106 0.0060 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   8.0317(4)
_cell_length_b                   8.7854(5)
_cell_length_c                   11.9391(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.923(5)
_cell_angle_gamma                90
_cell_volume                     842.33(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5526
_cell_measurement_theta_min      3.034
_cell_measurement_theta_max      25.993

_exptl_crystal_description       plate
_exptl_crystal_colour            'slightly purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             422
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.767
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_reflns_number            5526
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.034
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1634
_reflns_number_gt                1061
_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       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0302P)²] 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         1634
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_restrained_S_all      0.873
_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 0.5000 0.5000 0.5000 0.02366(16) Uani 1 2 d S . P . .
N1 N -0.0098(3) 0.4368(3) 0.2383(2) 0.0503(7) Uani 1 1 d . . . . .
H1A H -0.1169 0.4253 0.2200 0.075 Uiso 1 1 calc R U . . .
H1B H 0.0139 0.3820 0.2992 0.075 Uiso 1 1 calc R U . . .
H1C H 0.0527 0.4052 0.1820 0.075 Uiso 1 1 calc R U . . .
O1 O 0.2979(2) 0.41069(19) 0.43056(14) 0.0312(4) Uani 1 1 d . . . . .
C1 C 0.2182(3) 0.2973(3) 0.4652(2) 0.0359(7) Uani 1 1 d . . . . .
H1 H 0.2621 0.2466 0.5274 0.043 Uiso 1 1 calc R U . . .
Na1 Na 1.0000 0.0000 0.5000 0.0322(3) Uani 1 2 d S . P . .
O3 O 0.5736(2) 0.29912(18) 0.55477(14) 0.0294(4) Uani 1 1 d . . . . .
C3 C 0.4331(3) 0.5131(3) 0.7387(2) 0.0351(6) Uani 1 1 d . . . . .
H3 H 0.5428 0.4807 0.7474 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7038(3) 0.2274(3) 0.5285(2) 0.0376(7) Uani 1 1 d . . . . .
H2 H 0.7708 0.2701 0.4739 0.045 Uiso 1 1 calc R U . . .
O2 O 0.0882(2) 0.2474(2) 0.42455(17) 0.0440(5) Uani 1 1 d . . . . .
O4 O 0.7475(2) 0.1076(2) 0.56902(17) 0.0487(6) Uani 1 1 d . . . . .
C4 C 0.0241(4) 0.5957(4) 0.2607(3) 0.0705(11) Uani 1 1 d . . . . .
H4A H -0.0060 0.6553 0.1960 0.106 Uiso 1 1 calc R U . . .
H4B H 0.1406 0.6088 0.2773 0.106 Uiso 1 1 calc R U . . .
H4C H -0.0398 0.6286 0.3235 0.106 Uiso 1 1 calc R U . . .
O6 O 0.3546(2) 0.5387(2) 0.82371(15) 0.0434(5) Uani 1 1 d . . . . .
O5 O 0.3764(2) 0.52754(18) 0.64017(14) 0.0307(4) 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
Cr1 O3 1.9696(16) . ?
Cr1 O3 1.9696(16) 3_666 ?
Cr1 O1 1.9733(16) . ?
Cr1 O1 1.9733(16) 3_666 ?
Cr1 O5 1.9743(17) . ?
Cr1 O5 1.9743(17) 3_666 ?
N1 C4 1.447(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 C1 1.258(3) . ?
C1 O2 1.226(3) . ?
C1 H1 0.9300 . ?
Na1 O4 2.3955(18) 3_756 ?
Na1 O4 2.3955(18) . ?
Na1 O6 2.4146(18) 4_665 ?
Na1 O6 2.4146(18) 2_646 ?
Na1 O2 2.4614(18) 1_655 ?
Na1 O2 2.4614(18) 3_656 ?
Na1 C2 3.130(3) . ?
Na1 C2 3.130(3) 3_756 ?
O3 C2 1.264(3) . ?
C3 O6 1.225(3) . ?
C3 O5 1.260(3) . ?
C3 H3 0.9300 . ?
C2 O4 1.209(3) . ?
C2 H2 0.9300 . ?
O2 Na1 2.4614(17) 1_455 ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O6 Na1 2.4146(18) 2_656 ?

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 180.0 . 3_666 ?
O3 Cr1 O1 91.36(7) . . ?
O3 Cr1 O1 88.64(7) 3_666 . ?
O3 Cr1 O1 88.64(7) . 3_666 ?
O3 Cr1 O1 91.36(7) 3_666 3_666 ?
O1 Cr1 O1 180.0 . 3_666 ?
O3 Cr1 O5 88.90(7) . . ?
O3 Cr1 O5 91.10(7) 3_666 . ?
O1 Cr1 O5 89.05(7) . . ?
O1 Cr1 O5 90.94(7) 3_666 . ?
O3 Cr1 O5 91.10(7) . 3_666 ?
O3 Cr1 O5 88.90(7) 3_666 3_666 ?
O1 Cr1 O5 90.95(7) . 3_666 ?
O1 Cr1 O5 89.06(7) 3_666 3_666 ?
O5 Cr1 O5 180.0 . 3_666 ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 O1 Cr1 126.61(17) . . ?
O2 C1 O1 126.0(3) . . ?
O2 C1 H1 117.0 . . ?
O1 C1 H1 117.0 . . ?
O4 Na1 O4 180.0 3_756 . ?
O4 Na1 O6 92.57(7) 3_756 4_665 ?
O4 Na1 O6 87.43(7) . 4_665 ?
O4 Na1 O6 87.43(7) 3_756 2_646 ?
O4 Na1 O6 92.57(7) . 2_646 ?
O6 Na1 O6 180.0 4_665 2_646 ?
O4 Na1 O2 88.42(6) 3_756 1_655 ?
O4 Na1 O2 91.58(6) . 1_655 ?
O6 Na1 O2 86.75(6) 4_665 1_655 ?
O6 Na1 O2 93.25(6) 2_646 1_655 ?
O4 Na1 O2 91.58(6) 3_756 3_656 ?
O4 Na1 O2 88.42(6) . 3_656 ?
O6 Na1 O2 93.25(6) 4_665 3_656 ?
O6 Na1 O2 86.75(6) 2_646 3_656 ?
O2 Na1 O2 180.00(8) 1_655 3_656 ?
O4 Na1 C2 159.81(7) 3_756 . ?
O4 Na1 C2 20.19(7) . . ?
O6 Na1 C2 80.02(7) 4_665 . ?
O6 Na1 C2 99.98(7) 2_646 . ?
O2 Na1 C2 72.52(7) 1_655 . ?
O2 Na1 C2 107.48(7) 3_656 . ?
O4 Na1 C2 20.19(7) 3_756 3_756 ?
O4 Na1 C2 159.81(7) . 3_756 ?
O6 Na1 C2 99.98(7) 4_665 3_756 ?
O6 Na1 C2 80.02(7) 2_646 3_756 ?
O2 Na1 C2 107.48(7) 1_655 3_756 ?
O2 Na1 C2 72.52(7) 3_656 3_756 ?
C2 Na1 C2 180.0 . 3_756 ?
C2 O3 Cr1 127.51(17) . . ?
O6 C3 O5 124.9(3) . . ?
O6 C3 H3 117.6 . . ?
O5 C3 H3 117.6 . . ?
O4 C2 O3 124.8(3) . . ?
O4 C2 Na1 43.17(14) . . ?
O3 C2 Na1 168.0(2) . . ?
O4 C2 H2 117.6 . . ?
O3 C2 H2 117.6 . . ?
Na1 C2 H2 74.4 . . ?
C1 O2 Na1 114.78(18) . 1_455 ?
C2 O4 Na1 116.63(19) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 O6 Na1 116.65(17) . 2_656 ?
C3 O5 Cr1 126.82(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C1 O2 176.1(2) . . . . ?
Cr1 O3 C2 O4 176.0(2) . . . . ?
Cr1 O3 C2 Na1 177.3(8) . . . . ?
O1 C1 O2 Na1 170.5(2) . . . 1_455 ?
O3 C2 O4 Na1 179.6(2) . . . . ?
O5 C3 O6 Na1 -180.0(2) . . . 2_656 ?
O6 C3 O5 Cr1 176.1(2) . . . . ?

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 O6 0.89 2.00 2.863(3) 164.3 3_566
N1 H1B O2 0.89 1.99 2.877(3) 173.0 .
N1 H1C O3 0.89 2.36 3.097(3) 140.4 4_565
N1 H1C O4 0.89 2.09 2.940(3) 160.7 4_565
C1 H1 O3 0.93 2.56 3.032(3) 111.8 .
C2 H2 O2 0.93 2.63 3.350(3) 134.4 1_655
C2 H2 O5 0.93 2.52 3.010(3) 113.0 3_666

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_100K
_database_code_depnum_ccdc_archive 'CCDC 1836883'
loop_
_audit_author_name
_audit_author_address
'BBa|ej Dziuk'
;Opole University
Poland
;
_audit_update_record             
;
2018-04-13 deposited with the CCDC.	2019-03-18 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 H18 Cr N2 Na O12'
_chemical_formula_weight         409.23

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'
O O 0.0106 0.0060 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   7.9504(9)
_cell_length_b                   8.7582(10)
_cell_length_c                   11.8530(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.989(10)
_cell_angle_gamma                90
_cell_volume                     825.22(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    5450
_cell_measurement_theta_min      3.110
_cell_measurement_theta_max      25.995

_exptl_crystal_description       plate
_exptl_crystal_colour            'slightly purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             422
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.782
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_reflns_number            5450
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.110
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1614
_reflns_number_gt                1066
_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       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0272P)²] 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         1614
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_restrained_S_all      0.856
_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 0.5000 0.5000 0.5000 0.01175(16) Uani 1 2 d S . P . .
O1 O 0.6282(2) 0.47331(19) 0.35992(15) 0.0138(4) Uani 1 1 d . . . . .
N1 N 0.9944(3) 0.4447(2) 0.2380(2) 0.0234(6) Uani 1 1 d . . . . .
H1A H 0.8876 0.4328 0.2162 0.035 Uiso 1 1 calc R U . . .
H1B H 1.0152 0.3879 0.2989 0.035 Uiso 1 1 calc R U . . .
H1C H 1.0615 0.4157 0.1826 0.035 Uiso 1 1 calc R U . . .
C1 C 0.5696(3) 0.4894(3) 0.2603(2) 0.0154(6) Uani 1 1 d . . . . .
H1 H 0.4594 0.5234 0.2514 0.019 Uiso 1 1 calc R U . . .
Na1 Na 1.0000 0.0000 0.5000 0.0167(3) Uani 1 2 d S . P . .
C3 C 0.7036(3) 0.2260(3) 0.5281(2) 0.0188(7) Uani 1 1 d . . . . .
H3 H 0.7710 0.2680 0.4728 0.023 Uiso 1 1 calc R U . . .
O3 O 0.2974(2) 0.4106(2) 0.42757(15) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.2178(3) 0.2951(3) 0.4639(2) 0.0162(6) Uani 1 1 d . . . . .
H2 H 0.2630 0.2438 0.5261 0.019 Uiso 1 1 calc R U . . .
O2 O 0.6500(2) 0.46258(19) 0.17454(15) 0.0189(5) Uani 1 1 d . . . . .
O4 O 0.0855(2) 0.2467(2) 0.42283(17) 0.0196(5) Uani 1 1 d . . . . .
C4 C 1.0257(4) 0.6058(3) 0.2649(3) 0.0311(8) Uani 1 1 d . . . . .
H4A H 0.9976 0.6676 0.2005 0.047 Uiso 1 1 calc R U . . .
H4B H 1.1423 0.6196 0.2847 0.047 Uiso 1 1 calc R U . . .
H4C H 0.9575 0.6356 0.3273 0.047 Uiso 1 1 calc R U . . .
O6 O 0.7475(2) 0.1047(2) 0.57049(16) 0.0212(5) Uani 1 1 d . . . . .
O5 O 0.5722(2) 0.29766(19) 0.55512(15) 0.0138(4) 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
Cr1 O5 1.9708(17) 3_666 ?
Cr1 O5 1.9708(17) . ?
Cr1 O3 1.9743(17) . ?
Cr1 O3 1.9743(17) 3_666 ?
Cr1 O1 1.9770(17) . ?
Cr1 O1 1.9770(17) 3_666 ?
O1 C1 1.270(3) . ?
N1 C4 1.467(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 O2 1.232(3) . ?
C1 Na1 3.126(3) 2_655 ?
C1 H1 0.9300 . ?
Na1 O6 2.3725(18) 3_756 ?
Na1 O6 2.3725(18) . ?
Na1 O2 2.3925(18) 4_666 ?
Na1 O2 2.3925(18) 2_645 ?
Na1 O4 2.4469(18) 3_656 ?
Na1 O4 2.4469(18) 1_655 ?
Na1 C3 3.099(3) . ?
Na1 C3 3.099(3) 3_756 ?
Na1 C1 3.126(3) 2_645 ?
Na1 C1 3.126(3) 4_666 ?
C3 O6 1.223(3) . ?
C3 O5 1.265(3) . ?
C3 H3 0.9300 . ?
O3 C2 1.272(3) . ?
C2 O4 1.227(3) . ?
C2 H2 0.9300 . ?
O2 Na1 2.3925(18) 2_655 ?
O4 Na1 2.4469(18) 1_455 ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
O5 Cr1 O5 180.0 3_666 . ?
O5 Cr1 O3 88.96(7) 3_666 . ?
O5 Cr1 O3 91.04(7) . . ?
O5 Cr1 O3 91.04(7) 3_666 3_666 ?
O5 Cr1 O3 88.96(7) . 3_666 ?
O3 Cr1 O3 180.0 . 3_666 ?
O5 Cr1 O1 88.81(7) 3_666 . ?
O5 Cr1 O1 91.19(7) . . ?
O3 Cr1 O1 90.94(7) . . ?
O3 Cr1 O1 89.06(7) 3_666 . ?
O5 Cr1 O1 91.19(7) 3_666 3_666 ?
O5 Cr1 O1 88.81(7) . 3_666 ?
O3 Cr1 O1 89.06(7) . 3_666 ?
O3 Cr1 O1 90.94(7) 3_666 3_666 ?
O1 Cr1 O1 180.0 . 3_666 ?
C1 O1 Cr1 125.60(17) . . ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O2 C1 O1 124.0(3) . . ?
O2 C1 Na1 43.73(13) . 2_655 ?
O1 C1 Na1 167.69(19) . 2_655 ?
O2 C1 H1 118.0 . . ?
O1 C1 H1 118.0 . . ?
Na1 C1 H1 74.3 2_655 . ?
O6 Na1 O6 180.0 3_756 . ?
O6 Na1 O2 86.86(7) 3_756 4_666 ?
O6 Na1 O2 93.14(7) . 4_666 ?
O6 Na1 O2 93.14(7) 3_756 2_645 ?
O6 Na1 O2 86.86(7) . 2_645 ?
O2 Na1 O2 180.0 4_666 2_645 ?
O6 Na1 O4 91.86(6) 3_756 3_656 ?
O6 Na1 O4 88.14(6) . 3_656 ?
O2 Na1 O4 86.28(6) 4_666 3_656 ?
O2 Na1 O4 93.72(6) 2_645 3_656 ?
O6 Na1 O4 88.14(6) 3_756 1_655 ?
O6 Na1 O4 91.86(6) . 1_655 ?
O2 Na1 O4 93.72(6) 4_666 1_655 ?
O2 Na1 O4 86.28(6) 2_645 1_655 ?
O4 Na1 O4 180.0 3_656 1_655 ?
O6 Na1 C3 159.11(7) 3_756 . ?
O6 Na1 C3 20.89(7) . . ?
O2 Na1 C3 100.83(7) 4_666 . ?
O2 Na1 C3 79.17(7) 2_645 . ?
O4 Na1 C3 107.88(7) 3_656 . ?
O4 Na1 C3 72.12(7) 1_655 . ?
O6 Na1 C3 20.89(7) 3_756 3_756 ?
O6 Na1 C3 159.11(7) . 3_756 ?
O2 Na1 C3 79.17(7) 4_666 3_756 ?
O2 Na1 C3 100.83(7) 2_645 3_756 ?
O4 Na1 C3 72.12(7) 3_656 3_756 ?
O4 Na1 C3 107.88(7) 1_655 3_756 ?
C3 Na1 C3 180.0 . 3_756 ?
O6 Na1 C1 77.14(7) 3_756 2_645 ?
O6 Na1 C1 102.86(7) . 2_645 ?
O2 Na1 C1 159.15(6) 4_666 2_645 ?
O2 Na1 C1 20.85(6) 2_645 2_645 ?
O4 Na1 C1 107.28(7) 3_656 2_645 ?
O4 Na1 C1 72.72(7) 1_655 2_645 ?
C3 Na1 C1 90.18(7) . 2_645 ?
C3 Na1 C1 89.82(7) 3_756 2_645 ?
O6 Na1 C1 102.86(7) 3_756 4_666 ?
O6 Na1 C1 77.14(7) . 4_666 ?
O2 Na1 C1 20.85(6) 4_666 4_666 ?
O2 Na1 C1 159.15(6) 2_645 4_666 ?
O4 Na1 C1 72.72(7) 3_656 4_666 ?
O4 Na1 C1 107.28(7) 1_655 4_666 ?
C3 Na1 C1 89.82(7) . 4_666 ?
C3 Na1 C1 90.18(7) 3_756 4_666 ?
C1 Na1 C1 180.000(17) 2_645 4_666 ?
O6 C3 O5 123.9(3) . . ?
O6 C3 Na1 43.78(13) . . ?
O5 C3 Na1 167.7(2) . . ?
O6 C3 H3 118.0 . . ?
O5 C3 H3 118.0 . . ?
Na1 C3 H3 74.3 . . ?
C2 O3 Cr1 125.10(18) . . ?
O4 C2 O3 124.6(3) . . ?
O4 C2 H2 117.7 . . ?
O3 C2 H2 117.7 . . ?
C1 O2 Na1 115.42(17) . 2_655 ?
C2 O4 Na1 113.48(18) . 1_455 ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 O6 Na1 115.34(18) . . ?
C3 O5 Cr1 126.85(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C1 O2 -175.23(19) . . . . ?
Cr1 O1 C1 Na1 -171.4(7) . . . 2_655 ?
Cr1 O3 C2 O4 174.73(19) . . . . ?
O1 C1 O2 Na1 178.8(2) . . . 2_655 ?
O3 C2 O4 Na1 170.8(2) . . . 1_455 ?
O5 C3 O6 Na1 179.7(2) . . . . ?
O6 C3 O5 Cr1 175.2(2) . . . . ?
Na1 C3 O5 Cr1 176.1(8) . . . . ?

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 1.96 2.832(3) 165.4 .
N1 H1B O4 0.89 1.99 2.877(3) 172.2 1_655
N1 H1C O6 0.89 2.01 2.884(3) 165.7 4_665
N1 H1C O5 0.89 2.41 3.104(3) 135.5 4_665
C3 H3 O1 0.93 2.50 2.998(3) 113.6 .
C3 H3 O4 0.93 2.59 3.307(3) 134.7 1_655
C2 H2 O5 0.93 2.52 3.001(3) 112.4 .

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_293K_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1847383'
loop_
_audit_author_name
_audit_author_address
'BBa|ej Dziuk' 'Opole University'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.	2019-03-18 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 H18 Al K N2 O12'
_chemical_formula_weight         400.32

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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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                   8.1644(8)
_cell_length_b                   9.0972(10)
_cell_length_c                   12.2715(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.289(10)
_cell_angle_gamma                90
_cell_volume                     911.43(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5975
_cell_measurement_theta_min      3.320
_cell_measurement_theta_max      25.984

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.0125
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.397
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_reflns_number            5975
_diffrn_reflns_av_unetI/netI     0.1807
_diffrn_reflns_av_R_equivalents  0.1437
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.320
_diffrn_reflns_theta_max         25.984
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1773
_reflns_number_gt                720
_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       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0557P)²+0.4284P] 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         1773
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.911
_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
K1 K 0.0000 1.0000 0.5000 0.0404(6) Uani 1 2 d S . P . .
N1 N 0.5029(6) 0.9425(5) 0.2581(4) 0.0471(14) Uani 1 1 d . . . . .
H1A H 0.4760 0.8906 0.1992 0.071 Uiso 1 1 calc R U . . .
H1B H 0.4450 0.9111 0.3148 0.071 Uiso 1 1 calc R U . . .
H1C H 0.6092 0.9314 0.2722 0.071 Uiso 1 1 calc R U . . .
C1 C 0.3138(8) 0.7617(8) 0.4671(5) 0.0503(19) Uani 1 1 d . . . . .
H1 H 0.2418 0.7252 0.5189 0.060 Uiso 1 1 calc R U . . .
O1 O 0.4373(4) 0.6861(4) 0.4467(3) 0.0344(10) Uani 1 1 d . . . . .
Al1 Al 0.5000 0.5000 0.5000 0.0284(6) Uani 1 2 d S . P . .
O3 O 0.3803(4) 0.5303(4) 0.6295(3) 0.0329(10) Uani 1 1 d . . . . .
C3 C 0.7784(8) 0.6850(7) 0.5344(5) 0.0476(18) Uani 1 1 d . . . . .
H3 H 0.7435 0.7346 0.4722 0.057 Uiso 1 1 calc R U . . .
O2 O 0.2787(5) 0.8801(5) 0.4248(4) 0.0622(14) Uani 1 1 d . . . . .
C2 C 0.4252(7) 0.5169(7) 0.7271(5) 0.0438(16) Uani 1 1 d . . . . .
H2 H 0.5317 0.4845 0.7395 0.053 Uiso 1 1 calc R U . . .
O5 O 0.6913(4) 0.5802(4) 0.5653(3) 0.0331(10) Uani 1 1 d . . . . .
O4 O 0.3418(5) 0.5426(5) 0.8072(3) 0.0539(13) Uani 1 1 d . . . . .
C4 C 0.4675(9) 1.0985(8) 0.2385(7) 0.075(2) Uani 1 1 d . . . . .
H4A H 0.5271 1.1315 0.1759 0.113 Uiso 1 1 calc R U . . .
H4B H 0.5000 1.1550 0.3011 0.113 Uiso 1 1 calc R U . . .
H4C H 0.3522 1.1110 0.2258 0.113 Uiso 1 1 calc R U . . .
O6 O 0.9059(5) 0.7296(5) 0.5776(4) 0.0586(13) 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
K1 O2 2.691(4) . ?
K1 O2 2.691(4) 3_576 ?
K1 O4 2.717(4) 4_575 ?
K1 O4 2.717(4) 2_556 ?
K1 O6 2.748(4) 3_676 ?
K1 O6 2.748(4) 1_455 ?
K1 C1 3.382(7) 3_576 ?
K1 C1 3.382(7) . ?
K1 C2 3.405(6) 4_575 ?
K1 C2 3.405(6) 2_556 ?
K1 C3 3.416(7) 3_676 ?
K1 C3 3.416(7) 1_455 ?
N1 C4 1.468(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 O2 1.229(6) . ?
C1 O1 1.247(7) . ?
C1 H1 0.9300 . ?
O1 Al1 1.885(4) . ?
Al1 O1 1.885(4) 3_666 ?
Al1 O3 1.890(3) 3_666 ?
Al1 O3 1.890(3) . ?
Al1 O5 1.898(3) 3_666 ?
Al1 O5 1.898(3) . ?
O3 C2 1.256(6) . ?
C3 O6 1.235(6) . ?
C3 O5 1.250(7) . ?
C3 K1 3.416(7) 1_655 ?
C3 H3 0.9300 . ?
C2 O4 1.221(6) . ?
C2 K1 3.405(6) 2_546 ?
C2 H2 0.9300 . ?
O4 K1 2.717(4) 2_546 ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O6 K1 2.748(4) 1_655 ?

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
O2 K1 O2 180.00(9) . 3_576 ?
O2 K1 O4 92.45(14) . 4_575 ?
O2 K1 O4 87.55(14) 3_576 4_575 ?
O2 K1 O4 87.55(14) . 2_556 ?
O2 K1 O4 92.45(14) 3_576 2_556 ?
O4 K1 O4 180.0 4_575 2_556 ?
O2 K1 O6 90.31(13) . 3_676 ?
O2 K1 O6 89.69(13) 3_576 3_676 ?
O4 K1 O6 87.61(13) 4_575 3_676 ?
O4 K1 O6 92.39(13) 2_556 3_676 ?
O2 K1 O6 89.69(13) . 1_455 ?
O2 K1 O6 90.31(13) 3_576 1_455 ?
O4 K1 O6 92.39(13) 4_575 1_455 ?
O4 K1 O6 87.61(13) 2_556 1_455 ?
O6 K1 O6 180.0 3_676 1_455 ?
O2 K1 C1 160.61(13) . 3_576 ?
O2 K1 C1 19.39(13) 3_576 3_576 ?
O4 K1 C1 80.70(14) 4_575 3_576 ?
O4 K1 C1 99.30(14) 2_556 3_576 ?
O6 K1 C1 71.40(15) 3_676 3_576 ?
O6 K1 C1 108.60(15) 1_455 3_576 ?
O2 K1 C1 19.39(13) . . ?
O2 K1 C1 160.61(13) 3_576 . ?
O4 K1 C1 99.30(14) 4_575 . ?
O4 K1 C1 80.70(14) 2_556 . ?
O6 K1 C1 108.60(15) 3_676 . ?
O6 K1 C1 71.40(15) 1_455 . ?
C1 K1 C1 180.0 3_576 . ?
O2 K1 C2 78.01(14) . 4_575 ?
O2 K1 C2 101.99(14) 3_576 4_575 ?
O4 K1 C2 19.10(11) 4_575 4_575 ?
O4 K1 C2 160.90(12) 2_556 4_575 ?
O6 K1 C2 75.45(14) 3_676 4_575 ?
O6 K1 C2 104.55(14) 1_455 4_575 ?
C1 K1 C2 90.81(15) 3_576 4_575 ?
C1 K1 C2 89.19(15) . 4_575 ?
O2 K1 C2 101.99(14) . 2_556 ?
O2 K1 C2 78.01(14) 3_576 2_556 ?
O4 K1 C2 160.90(12) 4_575 2_556 ?
O4 K1 C2 19.10(11) 2_556 2_556 ?
O6 K1 C2 104.55(14) 3_676 2_556 ?
O6 K1 C2 75.45(14) 1_455 2_556 ?
C1 K1 C2 89.19(15) 3_576 2_556 ?
C1 K1 C2 90.81(15) . 2_556 ?
C2 K1 C2 180.0 4_575 2_556 ?
O2 K1 C3 81.27(14) . 3_676 ?
O2 K1 C3 98.73(14) 3_576 3_676 ?
O4 K1 C3 105.18(14) 4_575 3_676 ?
O4 K1 C3 74.82(14) 2_556 3_676 ?
O6 K1 C3 19.52(12) 3_676 3_676 ?
O6 K1 C3 160.48(12) 1_455 3_676 ?
C1 K1 C3 83.06(16) 3_576 3_676 ?
C1 K1 C3 96.94(16) . 3_676 ?
C2 K1 C3 90.52(15) 4_575 3_676 ?
C2 K1 C3 89.48(15) 2_556 3_676 ?
O2 K1 C3 98.73(14) . 1_455 ?
O2 K1 C3 81.27(14) 3_576 1_455 ?
O4 K1 C3 74.82(14) 4_575 1_455 ?
O4 K1 C3 105.18(14) 2_556 1_455 ?
O6 K1 C3 160.48(12) 3_676 1_455 ?
O6 K1 C3 19.52(12) 1_455 1_455 ?
C1 K1 C3 96.94(16) 3_576 1_455 ?
C1 K1 C3 83.06(16) . 1_455 ?
C2 K1 C3 89.48(15) 4_575 1_455 ?
C2 K1 C3 90.52(15) 2_556 1_455 ?
C3 K1 C3 180.0 3_676 1_455 ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O2 C1 O1 125.9(6) . . ?
O2 C1 K1 46.6(3) . . ?
O1 C1 K1 172.5(5) . . ?
O2 C1 H1 117.1 . . ?
O1 C1 H1 117.1 . . ?
K1 C1 H1 70.4 . . ?
C1 O1 Al1 130.1(4) . . ?
O1 Al1 O1 180.0 . 3_666 ?
O1 Al1 O3 88.85(15) . 3_666 ?
O1 Al1 O3 91.15(15) 3_666 3_666 ?
O1 Al1 O3 91.15(15) . . ?
O1 Al1 O3 88.85(15) 3_666 . ?
O3 Al1 O3 180.0 3_666 . ?
O1 Al1 O5 88.72(15) . 3_666 ?
O1 Al1 O5 91.28(15) 3_666 3_666 ?
O3 Al1 O5 90.94(16) 3_666 3_666 ?
O3 Al1 O5 89.06(16) . 3_666 ?
O1 Al1 O5 91.28(15) . . ?
O1 Al1 O5 88.72(15) 3_666 . ?
O3 Al1 O5 89.06(16) 3_666 . ?
O3 Al1 O5 90.94(16) . . ?
O5 Al1 O5 180.00(19) 3_666 . ?
C2 O3 Al1 129.6(4) . . ?
O6 C3 O5 126.9(6) . . ?
O6 C3 K1 48.0(3) . 1_655 ?
O5 C3 K1 168.5(4) . 1_655 ?
O6 C3 H3 116.6 . . ?
O5 C3 H3 116.6 . . ?
K1 C3 H3 69.6 1_655 . ?
C1 O2 K1 114.0(4) . . ?
O4 C2 O3 126.0(6) . . ?
O4 C2 K1 46.7(3) . 2_546 ?
O3 C2 K1 172.7(4) . 2_546 ?
O4 C2 H2 117.0 . . ?
O3 C2 H2 117.0 . . ?
K1 C2 H2 70.3 2_546 . ?
C3 O5 Al1 129.3(4) . . ?
C2 O4 K1 114.2(4) . 2_546 ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 O6 K1 112.4(4) . 1_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 O1 Al1 -176.6(5) . . . . ?
C1 O1 Al1 O3 153.4(5) . . . 3_666 ?
C1 O1 Al1 O3 -26.6(5) . . . . ?
C1 O1 Al1 O5 62.5(5) . . . 3_666 ?
C1 O1 Al1 O5 -117.5(5) . . . . ?
O1 Al1 O3 C2 -128.7(5) . . . . ?
O1 Al1 O3 C2 51.3(5) 3_666 . . . ?
O5 Al1 O3 C2 142.6(5) 3_666 . . . ?
O5 Al1 O3 C2 -37.4(5) . . . . ?
O1 C1 O2 K1 -179.2(5) . . . . ?
Al1 O3 C2 O4 177.8(4) . . . . ?
O6 C3 O5 Al1 -176.9(5) . . . . ?
K1 C3 O5 Al1 124(2) 1_655 . . . ?
O1 Al1 O5 C3 -32.7(5) . . . . ?
O1 Al1 O5 C3 147.3(5) 3_666 . . . ?
O3 Al1 O5 C3 56.1(5) 3_666 . . . ?
O3 Al1 O5 C3 -123.9(5) . . . . ?
O3 C2 O4 K1 -179.0(5) . . . 2_546 ?
O5 C3 O6 K1 -166.6(5) . . . 1_655 ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_293K_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1847385'
loop_
_audit_author_name
_audit_author_address
'BBa|ej Dziuk'
;Opole University
Poland
;
_audit_update_record             
;
2018-06-05 deposited with the CCDC.	2019-03-18 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 H18 Cr K N2 O12'
_chemical_formula_weight         425.34

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'
O O 0.0106 0.0060 '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'
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                   8.2054(9)
_cell_length_b                   9.1089(13)
_cell_length_c                   12.3423(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.377(10)
_cell_angle_gamma                90
_cell_volume                     922.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5947
_cell_measurement_theta_min      2.972
_cell_measurement_theta_max      26.000

_exptl_crystal_description       plate
_exptl_crystal_colour            'slightly purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.902
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_reflns_number            5947
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.972
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1798
_reflns_number_gt                922
_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       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0430P)²+0.0899P] 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         1798
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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 0.5000 0.5000 0.5000 0.0285(3) Uani 1 2 d S . P . .
O1 O 0.6280(4) 0.5329(4) 0.3676(3) 0.0367(10) Uani 1 1 d . . . . .
C1 C 0.5789(7) 0.5191(6) 0.2715(5) 0.0449(15) Uani 1 1 d . . . . .
H1 H 0.4719 0.4883 0.2610 0.054 Uiso 1 1 calc R U . . .
K1 K 0.0000 0.0000 0.5000 0.0414(5) Uani 1 2 d S . P . .
N1 N 0.5038(5) 0.0557(5) 0.2583(4) 0.0514(13) Uani 1 1 d . . . . .
H1A H 0.4824 0.1072 0.1986 0.077 Uiso 1 1 calc R U . . .
H1B H 0.6083 0.0665 0.2763 0.077 Uiso 1 1 calc R U . . .
H1C H 0.4416 0.0877 0.3121 0.077 Uiso 1 1 calc R U . . .
O3 O 0.4402(4) 0.3060(4) 0.4434(3) 0.0361(9) Uani 1 1 d . . . . .
C3 C 0.2169(7) 0.6844(7) 0.4632(5) 0.0489(16) Uani 1 1 d . . . . .
H3 H 0.2529 0.7320 0.5255 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3145(8) 0.2336(7) 0.4648(5) 0.0543(18) Uani 1 1 d . . . . .
H2 H 0.2441 0.2720 0.5163 0.065 Uiso 1 1 calc R U . . .
O2 O 0.6601(4) 0.5430(5) 0.1902(3) 0.0574(12) Uani 1 1 d . . . . .
C4 C 0.4700(9) -0.0984(7) 0.2383(6) 0.082(2) Uani 1 1 d . . . . .
H4A H 0.3577 -0.1099 0.2177 0.123 Uiso 1 1 calc R U . . .
H4B H 0.4914 -0.1538 0.3031 0.123 Uiso 1 1 calc R U . . .
H4C H 0.5384 -0.1334 0.1811 0.123 Uiso 1 1 calc R U . . .
O4 O 0.2775(5) 0.1167(5) 0.4232(4) 0.0641(14) Uani 1 1 d . . . . .
O6 O 0.0903(5) 0.7299(4) 0.4216(4) 0.0610(13) Uani 1 1 d . . . . .
O5 O 0.3028(4) 0.5797(4) 0.4296(3) 0.0367(9) 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
Cr1 O3 1.961(3) 3_666 ?
Cr1 O3 1.961(3) . ?
Cr1 O5 1.970(3) 3_666 ?
Cr1 O5 1.970(3) . ?
Cr1 O1 1.971(3) . ?
Cr1 O1 1.971(3) 3_666 ?
O1 C1 1.257(6) . ?
C1 O2 1.227(6) . ?
C1 K1 3.413(6) 2 ?
C1 H1 0.9300 . ?
K1 O4 2.691(4) 3_556 ?
K1 O4 2.691(4) . ?
K1 O2 2.711(4) 4_566 ?
K1 O2 2.711(4) 2_545 ?
K1 O6 2.747(4) 3_566 ?
K1 O6 2.747(4) 1_545 ?
K1 C2 3.375(6) . ?
K1 C2 3.375(6) 3_556 ?
K1 C1 3.413(6) 4_566 ?
K1 C1 3.413(6) 2_545 ?
K1 C3 3.413(6) 1_545 ?
K1 C3 3.413(6) 3_566 ?
N1 C4 1.451(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O3 C2 1.254(6) . ?
C3 O6 1.228(6) . ?
C3 O5 1.257(6) . ?
C3 K1 3.413(6) 1_565 ?
C3 H3 0.9300 . ?
C2 O4 1.220(6) . ?
C2 H2 0.9300 . ?
O2 K1 2.712(4) 2 ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O6 K1 2.747(4) 1_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
O3 Cr1 O3 180.0 3_666 . ?
O3 Cr1 O5 88.41(14) 3_666 3_666 ?
O3 Cr1 O5 91.59(14) . 3_666 ?
O3 Cr1 O5 91.59(14) 3_666 . ?
O3 Cr1 O5 88.41(14) . . ?
O5 Cr1 O5 180.0 3_666 . ?
O3 Cr1 O1 91.43(14) 3_666 . ?
O3 Cr1 O1 88.57(14) . . ?
O5 Cr1 O1 88.91(14) 3_666 . ?
O5 Cr1 O1 91.09(14) . . ?
O3 Cr1 O1 88.57(14) 3_666 3_666 ?
O3 Cr1 O1 91.43(14) . 3_666 ?
O5 Cr1 O1 91.09(14) 3_666 3_666 ?
O5 Cr1 O1 88.91(14) . 3_666 ?
O1 Cr1 O1 180.0 . 3_666 ?
C1 O1 Cr1 126.8(3) . . ?
O2 C1 O1 125.6(5) . . ?
O2 C1 K1 46.2(3) . 2 ?
O1 C1 K1 171.7(4) . 2 ?
O2 C1 H1 117.2 . . ?
O1 C1 H1 117.2 . . ?
K1 C1 H1 71.1 2 . ?
O4 K1 O4 180.0 3_556 . ?
O4 K1 O2 92.53(13) 3_556 4_566 ?
O4 K1 O2 87.47(13) . 4_566 ?
O4 K1 O2 87.47(13) 3_556 2_545 ?
O4 K1 O2 92.53(13) . 2_545 ?
O2 K1 O2 180.0 4_566 2_545 ?
O4 K1 O6 89.95(12) 3_556 3_566 ?
O4 K1 O6 90.05(12) . 3_566 ?
O2 K1 O6 87.39(13) 4_566 3_566 ?
O2 K1 O6 92.61(13) 2_545 3_566 ?
O4 K1 O6 90.05(12) 3_556 1_545 ?
O4 K1 O6 89.95(12) . 1_545 ?
O2 K1 O6 92.61(13) 4_566 1_545 ?
O2 K1 O6 87.39(13) 2_545 1_545 ?
O6 K1 O6 180.0 3_566 1_545 ?
O4 K1 C2 160.71(12) 3_556 . ?
O4 K1 C2 19.29(12) . . ?
O2 K1 C2 80.56(14) 4_566 . ?
O2 K1 C2 99.44(14) 2_545 . ?
O6 K1 C2 71.87(14) 3_566 . ?
O6 K1 C2 108.13(14) 1_545 . ?
O4 K1 C2 19.29(12) 3_556 3_556 ?
O4 K1 C2 160.71(12) . 3_556 ?
O2 K1 C2 99.44(14) 4_566 3_556 ?
O2 K1 C2 80.56(14) 2_545 3_556 ?
O6 K1 C2 108.13(14) 3_566 3_556 ?
O6 K1 C2 71.87(14) 1_545 3_556 ?
C2 K1 C2 180.0 . 3_556 ?
O4 K1 C1 77.85(13) 3_556 4_566 ?
O4 K1 C1 102.15(13) . 4_566 ?
O2 K1 C1 19.04(11) 4_566 4_566 ?
O2 K1 C1 160.96(11) 2_545 4_566 ?
O6 K1 C1 75.52(13) 3_566 4_566 ?
O6 K1 C1 104.48(13) 1_545 4_566 ?
C2 K1 C1 91.05(15) . 4_566 ?
C2 K1 C1 88.95(15) 3_556 4_566 ?
O4 K1 C1 102.15(13) 3_556 2_545 ?
O4 K1 C1 77.85(13) . 2_545 ?
O2 K1 C1 160.96(11) 4_566 2_545 ?
O2 K1 C1 19.04(11) 2_545 2_545 ?
O6 K1 C1 104.48(13) 3_566 2_545 ?
O6 K1 C1 75.52(13) 1_545 2_545 ?
C2 K1 C1 88.95(15) . 2_545 ?
C2 K1 C1 91.05(15) 3_556 2_545 ?
C1 K1 C1 180.0 4_566 2_545 ?
O4 K1 C3 99.05(13) 3_556 1_545 ?
O4 K1 C3 80.95(13) . 1_545 ?
O2 K1 C3 75.15(13) 4_566 1_545 ?
O2 K1 C3 104.85(13) 2_545 1_545 ?
O6 K1 C3 160.60(12) 3_566 1_545 ?
O6 K1 C3 19.40(12) 1_545 1_545 ?
C2 K1 C3 96.55(15) . 1_545 ?
C2 K1 C3 83.45(15) 3_556 1_545 ?
C1 K1 C3 89.54(14) 4_566 1_545 ?
C1 K1 C3 90.46(14) 2_545 1_545 ?
O4 K1 C3 80.95(13) 3_556 3_566 ?
O4 K1 C3 99.05(13) . 3_566 ?
O2 K1 C3 104.85(13) 4_566 3_566 ?
O2 K1 C3 75.15(13) 2_545 3_566 ?
O6 K1 C3 19.40(12) 3_566 3_566 ?
O6 K1 C3 160.60(12) 1_545 3_566 ?
C2 K1 C3 83.45(15) . 3_566 ?
C2 K1 C3 96.55(15) 3_556 3_566 ?
C1 K1 C3 90.46(14) 4_566 3_566 ?
C1 K1 C3 89.54(14) 2_545 3_566 ?
C3 K1 C3 180.0(2) 1_545 3_566 ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 O3 Cr1 127.1(4) . . ?
O6 C3 O5 126.4(6) . . ?
O6 C3 K1 48.0(3) . 1_565 ?
O5 C3 K1 167.5(4) . 1_565 ?
O6 C3 H3 116.8 . . ?
O5 C3 H3 116.8 . . ?
K1 C3 H3 70.1 1_565 . ?
O4 C2 O3 125.0(6) . . ?
O4 C2 K1 46.8(3) . . ?
O3 C2 K1 171.7(4) . . ?
O4 C2 H2 117.5 . . ?
O3 C2 H2 117.5 . . ?
K1 C2 H2 70.7 . . ?
C1 O2 K1 114.8(3) . 2 ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 O4 K1 113.9(4) . . ?
C3 O6 K1 112.6(4) . 1_565 ?
C3 O5 Cr1 126.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C1 O2 178.5(4) . . . . ?
Cr1 O3 C2 O4 175.7(5) . . . . ?
O1 C1 O2 K1 -179.5(4) . . . 2 ?
O3 C2 O4 K1 178.3(5) . . . . ?
O5 C3 O6 K1 -165.6(5) . . . 1_565 ?
O6 C3 O5 Cr1 -176.7(4) . . . . ?
K1 C3 O5 Cr1 124.7(18) 1_565 . . . ?

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 O6 0.89 1.95 2.832(6) 172.2 2_545
N1 H1B O2 0.89 1.95 2.828(6) 167.1 2_645
N1 H1C O3 0.89 2.57 3.273(6) 136.9 .
N1 H1C O4 0.89 1.95 2.820(5) 166.8 .
C3 H3 O3 0.93 2.57 3.034(7) 111.5 3_666
C2 H2 O1 0.93 2.51 3.002(7) 113.4 3_666

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_100K_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1847386'
loop_
_audit_author_name
_audit_author_address
'BBa|ej Dziuk'
;Opole University
Poland
;
_audit_update_record             
;
2018-06-05 deposited with the CCDC.	2019-03-18 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 H18 Cr K N2 O12'
_chemical_formula_weight         425.34

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'
O O 0.0106 0.0060 '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'
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                   8.1907(5)
_cell_length_b                   9.0549(7)
_cell_length_c                   12.2909(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.410(6)
_cell_angle_gamma                90
_cell_volume                     911.54(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    5936
_cell_measurement_theta_min      2.999
_cell_measurement_theta_max      25.997

_exptl_crystal_description       plate
_exptl_crystal_colour            'slightly purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.913
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_reflns_number            5936
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1779
_reflns_number_gt                992
_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       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0278P)²] 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         1779
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_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 0.5000 0.5000 0.5000 0.0118(2) Uani 1 2 d S . P . .
O1 O 0.6309(3) 0.5323(3) 0.36832(18) 0.0132(6) Uani 1 1 d . . . . .
C1 C 0.5808(4) 0.5155(4) 0.2714(3) 0.0201(9) Uani 1 1 d . . . . .
H1 H 0.4746 0.4818 0.2610 0.024 Uiso 1 1 calc R U . . .
K1 K 0.0000 0.0000 0.5000 0.0195(3) Uani 1 2 d S . P . .
N1 N 0.5013(4) 0.0493(3) 0.2578(3) 0.0188(8) Uani 1 1 d . . . . .
H1A H 0.4744 0.1026 0.1995 0.028 Uiso 1 1 calc R U . . .
H1B H 0.6069 0.0614 0.2726 0.028 Uiso 1 1 calc R U . . .
H1C H 0.4425 0.0788 0.3143 0.028 Uiso 1 1 calc R U . . .
O3 O 0.4419(3) 0.3038(3) 0.4435(2) 0.0146(6) Uani 1 1 d . . . . .
C3 C 0.2172(5) 0.6845(4) 0.4624(3) 0.0213(10) Uani 1 1 d . . . . .
H3 H 0.2549 0.7335 0.5242 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3119(5) 0.2330(5) 0.4637(3) 0.0234(10) Uani 1 1 d . . . . .
H2 H 0.2393 0.2731 0.5134 0.028 Uiso 1 1 calc R U . . .
O2 O 0.6630(3) 0.5406(3) 0.1898(2) 0.0254(7) Uani 1 1 d . . . . .
C4 C 0.4682(5) -0.1083(5) 0.2359(4) 0.0353(13) Uani 1 1 d . . . . .
H4A H 0.3543 -0.1212 0.2195 0.053 Uiso 1 1 calc R U . . .
H4B H 0.4968 -0.1657 0.2988 0.053 Uiso 1 1 calc R U . . .
H4C H 0.5320 -0.1403 0.1750 0.053 Uiso 1 1 calc R U . . .
O4 O 0.2765(3) 0.1139(3) 0.4210(2) 0.0284(8) Uani 1 1 d . . . . .
O6 O 0.0877(3) 0.7275(3) 0.4226(2) 0.0273(7) Uani 1 1 d . . . . .
O5 O 0.3036(3) 0.5799(3) 0.4272(2) 0.0152(6) 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
Cr1 O3 1.965(2) 3_666 ?
Cr1 O3 1.965(2) . ?
Cr1 O1 1.969(2) 3_666 ?
Cr1 O1 1.969(2) . ?
Cr1 O5 1.973(2) 3_666 ?
Cr1 O5 1.973(2) . ?
O1 C1 1.267(4) . ?
C1 O2 1.232(4) . ?
C1 K1 3.399(4) 2 ?
C1 H1 0.9300 . ?
K1 O4 2.677(3) . ?
K1 O4 2.677(3) 3_556 ?
K1 O2 2.705(3) 4_566 ?
K1 O2 2.705(3) 2_545 ?
K1 O6 2.742(3) 3_566 ?
K1 O6 2.742(3) 1_545 ?
K1 C2 3.346(4) . ?
K1 C2 3.346(4) 3_556 ?
K1 C1 3.399(4) 4_566 ?
K1 C1 3.399(4) 2_545 ?
K1 C3 3.399(4) 1_545 ?
K1 C3 3.399(4) 3_566 ?
N1 C4 1.476(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O3 C2 1.269(4) . ?
C3 O6 1.229(4) . ?
C3 O5 1.261(4) . ?
C3 K1 3.399(4) 1_565 ?
C3 H3 0.9300 . ?
C2 O4 1.232(4) . ?
C2 H2 0.9300 . ?
O2 K1 2.705(3) 2 ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O6 K1 2.742(3) 1_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
O3 Cr1 O3 180.0 3_666 . ?
O3 Cr1 O1 88.60(9) 3_666 3_666 ?
O3 Cr1 O1 91.40(9) . 3_666 ?
O3 Cr1 O1 91.40(9) 3_666 . ?
O3 Cr1 O1 88.60(9) . . ?
O1 Cr1 O1 180.0 3_666 . ?
O3 Cr1 O5 88.65(10) 3_666 3_666 ?
O3 Cr1 O5 91.35(10) . 3_666 ?
O1 Cr1 O5 91.12(10) 3_666 3_666 ?
O1 Cr1 O5 88.88(10) . 3_666 ?
O3 Cr1 O5 91.35(10) 3_666 . ?
O3 Cr1 O5 88.65(10) . . ?
O1 Cr1 O5 88.88(10) 3_666 . ?
O1 Cr1 O5 91.12(10) . . ?
O5 Cr1 O5 180.0 3_666 . ?
C1 O1 Cr1 125.5(2) . . ?
O2 C1 O1 124.6(3) . . ?
O2 C1 K1 46.61(18) . 2 ?
O1 C1 K1 171.0(3) . 2 ?
O2 C1 H1 117.7 . . ?
O1 C1 H1 117.7 . . ?
K1 C1 H1 71.1 2 . ?
O4 K1 O4 180.0 . 3_556 ?
O4 K1 O2 87.23(8) . 4_566 ?
O4 K1 O2 92.77(8) 3_556 4_566 ?
O4 K1 O2 92.77(8) . 2_545 ?
O4 K1 O2 87.23(8) 3_556 2_545 ?
O2 K1 O2 180.0 4_566 2_545 ?
O4 K1 O6 90.20(8) . 3_566 ?
O4 K1 O6 89.80(8) 3_556 3_566 ?
O2 K1 O6 87.24(8) 4_566 3_566 ?
O2 K1 O6 92.76(8) 2_545 3_566 ?
O4 K1 O6 89.80(8) . 1_545 ?
O4 K1 O6 90.20(8) 3_556 1_545 ?
O2 K1 O6 92.76(8) 4_566 1_545 ?
O2 K1 O6 87.24(8) 2_545 1_545 ?
O6 K1 O6 180.0 3_566 1_545 ?
O4 K1 C2 19.92(8) . . ?
O4 K1 C2 160.08(8) 3_556 . ?
O2 K1 C2 80.11(9) 4_566 . ?
O2 K1 C2 99.89(9) 2_545 . ?
O6 K1 C2 71.40(9) 3_566 . ?
O6 K1 C2 108.60(9) 1_545 . ?
O4 K1 C2 160.07(8) . 3_556 ?
O4 K1 C2 19.93(8) 3_556 3_556 ?
O2 K1 C2 99.89(9) 4_566 3_556 ?
O2 K1 C2 80.11(9) 2_545 3_556 ?
O6 K1 C2 108.60(9) 3_566 3_556 ?
O6 K1 C2 71.40(9) 1_545 3_556 ?
C2 K1 C2 180.0 . 3_556 ?
O4 K1 C1 102.26(9) . 4_566 ?
O4 K1 C1 77.74(9) 3_556 4_566 ?
O2 K1 C1 19.33(7) 4_566 4_566 ?
O2 K1 C1 160.67(7) 2_545 4_566 ?
O6 K1 C1 75.30(9) 3_566 4_566 ?
O6 K1 C1 104.70(9) 1_545 4_566 ?
C2 K1 C1 90.76(10) . 4_566 ?
C2 K1 C1 89.24(10) 3_556 4_566 ?
O4 K1 C1 77.74(9) . 2_545 ?
O4 K1 C1 102.26(9) 3_556 2_545 ?
O2 K1 C1 160.67(7) 4_566 2_545 ?
O2 K1 C1 19.33(7) 2_545 2_545 ?
O6 K1 C1 104.70(9) 3_566 2_545 ?
O6 K1 C1 75.30(9) 1_545 2_545 ?
C2 K1 C1 89.24(10) . 2_545 ?
C2 K1 C1 90.76(10) 3_556 2_545 ?
C1 K1 C1 180.0 4_566 2_545 ?
O4 K1 C3 80.19(9) . 1_545 ?
O4 K1 C3 99.81(9) 3_556 1_545 ?
O2 K1 C3 75.37(9) 4_566 1_545 ?
O2 K1 C3 104.63(9) 2_545 1_545 ?
O6 K1 C3 160.42(8) 3_566 1_545 ?
O6 K1 C3 19.58(8) 1_545 1_545 ?
C2 K1 C3 96.37(10) . 1_545 ?
C2 K1 C3 83.63(10) 3_556 1_545 ?
C1 K1 C3 90.01(10) 4_566 1_545 ?
C1 K1 C3 89.99(10) 2_545 1_545 ?
O4 K1 C3 99.81(9) . 3_566 ?
O4 K1 C3 80.19(9) 3_556 3_566 ?
O2 K1 C3 104.63(9) 4_566 3_566 ?
O2 K1 C3 75.37(9) 2_545 3_566 ?
O6 K1 C3 19.58(8) 3_566 3_566 ?
O6 K1 C3 160.42(8) 1_545 3_566 ?
C2 K1 C3 83.63(10) . 3_566 ?
C2 K1 C3 96.37(10) 3_556 3_566 ?
C1 K1 C3 89.99(10) 4_566 3_566 ?
C1 K1 C3 90.01(10) 2_545 3_566 ?
C3 K1 C3 180.00(13) 1_545 3_566 ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 O3 Cr1 126.1(2) . . ?
O6 C3 O5 125.9(4) . . ?
O6 C3 K1 48.4(2) . 1_565 ?
O5 C3 K1 166.8(3) . 1_565 ?
O6 C3 H3 117.1 . . ?
O5 C3 H3 117.1 . . ?
K1 C3 H3 70.1 1_565 . ?
O4 C2 O3 123.6(4) . . ?
O4 C2 K1 47.8(2) . . ?
O3 C2 K1 170.9(3) . . ?
O4 C2 H2 118.2 . . ?
O3 C2 H2 118.2 . . ?
K1 C2 H2 70.5 . . ?
C1 O2 K1 114.1(2) . 2 ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 O4 K1 112.3(2) . . ?
C3 O6 K1 112.0(3) . 1_565 ?
C3 O5 Cr1 125.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C1 O2 177.6(3) . . . . ?
Cr1 O3 C2 O4 175.4(3) . . . . ?
O1 C1 O2 K1 -177.4(3) . . . 2 ?
O3 C2 O4 K1 176.1(3) . . . . ?
O5 C3 O6 K1 -164.7(3) . . . 1_565 ?
O6 C3 O5 Cr1 -173.8(3) . . . . ?
K1 C3 O5 Cr1 126.4(11) 1_565 . . . ?

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 O6 0.89 1.94 2.833(4) 176.9 2_545
N1 H1B O2 0.89 1.95 2.821(4) 167.3 2_645
N1 H1C O3 0.89 2.58 3.283(4) 136.1 .
N1 H1C O4 0.89 1.92 2.795(4) 166.5 .
C3 H3 O3 0.93 2.53 3.016(5) 112.6 3_666
C2 H2 O1 0.93 2.51 2.998(5) 112.6 3_666

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_100K_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1847384'
loop_
_audit_author_name
_audit_author_address
'BBa|ej Dziuk' 'Opole University'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.	2019-03-18 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 H18 Al K N2 O12'
_chemical_formula_weight         400.32

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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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                   8.1568(4)
_cell_length_b                   9.0289(4)
_cell_length_c                   12.2380(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.509(4)
_cell_angle_gamma                90
_cell_volume                     901.26(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    5822
_cell_measurement_theta_min      2.989
_cell_measurement_theta_max      25.999

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.0125
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.402
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_reflns_number            5822
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.989
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1741
_reflns_number_gt                1234
_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       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0293P)²+1.3845P] 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         1741
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.871
_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
K1 K 0.0000 0.0000 0.5000 0.0164(2) Uani 1 2 d S . P . .
Al1 Al 0.5000 0.5000 0.5000 0.0109(2) Uani 1 2 d S . P . .
O1 O 0.4393(2) 0.31132(18) 0.44669(14) 0.0139(4) Uani 1 1 d . . . . .
O2 O 0.2780(2) 0.1173(2) 0.42308(16) 0.0260(5) Uani 1 1 d . . . . .
O3 O 0.3091(2) 0.57979(18) 0.43193(14) 0.0137(4) Uani 1 1 d . . . . .
O4 O 0.0913(2) 0.7271(2) 0.42345(16) 0.0242(5) Uani 1 1 d . . . . .
O5 O 0.6229(2) 0.53010(18) 0.37097(13) 0.0140(4) Uani 1 1 d . . . . .
O6 O 0.6612(2) 0.5405(2) 0.19174(14) 0.0221(5) Uani 1 1 d . . . . .
N1 N 0.5009(3) 0.0509(2) 0.25733(18) 0.0183(5) Uani 1 1 d . . . . .
H1A H 0.4755 0.1034 0.1980 0.027 Uiso 1 1 calc R U . . .
H1B H 0.6069 0.0624 0.2730 0.027 Uiso 1 1 calc R U . . .
H1C H 0.4413 0.0823 0.3133 0.027 Uiso 1 1 calc R U . . .
C1 C 0.3120(3) 0.2370(3) 0.4666(2) 0.0213(6) Uani 1 1 d . . . . .
H1 H 0.2391 0.2748 0.5175 0.026 Uiso 1 1 calc R U . . .
C2 C 0.2211(3) 0.6850(3) 0.4661(2) 0.0180(6) Uani 1 1 d . . . . .
H2 H 0.2569 0.7349 0.5283 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5765(3) 0.5139(3) 0.2727(2) 0.0179(6) Uani 1 1 d . . . . .
H3 H 0.4705 0.4794 0.2604 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4662(4) -0.1073(3) 0.2368(3) 0.0312(7) Uani 1 1 d . . . . .
H4A H 0.5297 -0.1409 0.1760 0.047 Uiso 1 1 calc R U . . .
H4B H 0.3516 -0.1197 0.2205 0.047 Uiso 1 1 calc R U . . .
H4C H 0.4945 -0.1640 0.3006 0.047 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
K1 O2 2.6812(18) 3_556 ?
K1 O2 2.6813(18) . ?
K1 O6 2.7045(17) 4_566 ?
K1 O6 2.7045(17) 2_545 ?
K1 O4 2.7414(18) 1_545 ?
K1 O4 2.7414(18) 3_566 ?
K1 C1 3.353(3) 3_556 ?
K1 C1 3.353(3) . ?
K1 C3 3.392(3) 4_566 ?
K1 C3 3.392(3) 2_545 ?
K1 C2 3.395(3) 1_545 ?
K1 C2 3.395(3) 3_566 ?
Al1 O1 1.8888(16) . ?
Al1 O1 1.8888(16) 3_666 ?
Al1 O5 1.8973(16) 3_666 ?
Al1 O5 1.8973(16) . ?
Al1 O3 1.9011(16) 3_666 ?
Al1 O3 1.9011(16) . ?
O1 C1 1.261(3) . ?
O2 C1 1.235(3) . ?
O3 C2 1.264(3) . ?
O4 C2 1.236(3) . ?
O4 K1 2.7414(18) 1_565 ?
O5 C3 1.266(3) . ?
O6 C3 1.236(3) . ?
O6 K1 2.7044(17) 2 ?
N1 C4 1.477(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 H1 0.9300 . ?
C2 K1 3.395(3) 1_565 ?
C2 H2 0.9300 . ?
C3 K1 3.392(3) 2 ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
O2 K1 O2 180.0 3_556 . ?
O2 K1 O6 92.76(6) 3_556 4_566 ?
O2 K1 O6 87.24(6) . 4_566 ?
O2 K1 O6 87.24(6) 3_556 2_545 ?
O2 K1 O6 92.76(6) . 2_545 ?
O6 K1 O6 180.0 4_566 2_545 ?
O2 K1 O4 89.89(6) 3_556 1_545 ?
O2 K1 O4 90.11(6) . 1_545 ?
O6 K1 O4 92.50(6) 4_566 1_545 ?
O6 K1 O4 87.50(6) 2_545 1_545 ?
O2 K1 O4 90.11(6) 3_556 3_566 ?
O2 K1 O4 89.89(6) . 3_566 ?
O6 K1 O4 87.50(6) 4_566 3_566 ?
O6 K1 O4 92.50(6) 2_545 3_566 ?
O4 K1 O4 180.0 1_545 3_566 ?
O2 K1 C1 19.91(6) 3_556 3_556 ?
O2 K1 C1 160.09(6) . 3_556 ?
O6 K1 C1 99.90(6) 4_566 3_556 ?
O6 K1 C1 80.10(6) 2_545 3_556 ?
O4 K1 C1 71.15(6) 1_545 3_556 ?
O4 K1 C1 108.85(6) 3_566 3_556 ?
O2 K1 C1 160.09(6) 3_556 . ?
O2 K1 C1 19.91(6) . . ?
O6 K1 C1 80.10(6) 4_566 . ?
O6 K1 C1 99.90(6) 2_545 . ?
O4 K1 C1 108.85(6) 1_545 . ?
O4 K1 C1 71.15(6) 3_566 . ?
C1 K1 C1 180.0 3_556 . ?
O2 K1 C3 77.80(6) 3_556 4_566 ?
O2 K1 C3 102.20(6) . 4_566 ?
O6 K1 C3 19.53(5) 4_566 4_566 ?
O6 K1 C3 160.47(5) 2_545 4_566 ?
O4 K1 C3 104.76(6) 1_545 4_566 ?
O4 K1 C3 75.24(6) 3_566 4_566 ?
C1 K1 C3 89.41(6) 3_556 4_566 ?
C1 K1 C3 90.59(6) . 4_566 ?
O2 K1 C3 102.20(6) 3_556 2_545 ?
O2 K1 C3 77.80(6) . 2_545 ?
O6 K1 C3 160.47(5) 4_566 2_545 ?
O6 K1 C3 19.53(5) 2_545 2_545 ?
O4 K1 C3 75.24(6) 1_545 2_545 ?
O4 K1 C3 104.76(6) 3_566 2_545 ?
C1 K1 C3 90.59(6) 3_556 2_545 ?
C1 K1 C3 89.41(6) . 2_545 ?
C3 K1 C3 180.0 4_566 2_545 ?
O2 K1 C2 99.43(6) 3_556 1_545 ?
O2 K1 C2 80.57(6) . 1_545 ?
O6 K1 C2 74.83(6) 4_566 1_545 ?
O6 K1 C2 105.17(6) 2_545 1_545 ?
O4 K1 C2 19.79(6) 1_545 1_545 ?
O4 K1 C2 160.21(6) 3_566 1_545 ?
C1 K1 C2 83.39(6) 3_556 1_545 ?
C1 K1 C2 96.61(6) . 1_545 ?
C3 K1 C2 89.77(6) 4_566 1_545 ?
C3 K1 C2 90.23(6) 2_545 1_545 ?
O2 K1 C2 80.57(6) 3_556 3_566 ?
O2 K1 C2 99.43(6) . 3_566 ?
O6 K1 C2 105.17(6) 4_566 3_566 ?
O6 K1 C2 74.83(6) 2_545 3_566 ?
O4 K1 C2 160.21(6) 1_545 3_566 ?
O4 K1 C2 19.79(6) 3_566 3_566 ?
C1 K1 C2 96.61(6) 3_556 3_566 ?
C1 K1 C2 83.39(6) . 3_566 ?
C3 K1 C2 90.23(6) 4_566 3_566 ?
C3 K1 C2 89.77(6) 2_545 3_566 ?
C2 K1 C2 180.00(9) 1_545 3_566 ?
O1 Al1 O1 180.0 . 3_666 ?
O1 Al1 O5 91.11(7) . 3_666 ?
O1 Al1 O5 88.89(7) 3_666 3_666 ?
O1 Al1 O5 88.89(7) . . ?
O1 Al1 O5 91.11(7) 3_666 . ?
O5 Al1 O5 180.0 3_666 . ?
O1 Al1 O3 91.20(7) . 3_666 ?
O1 Al1 O3 88.80(7) 3_666 3_666 ?
O5 Al1 O3 91.01(7) 3_666 3_666 ?
O5 Al1 O3 88.99(7) . 3_666 ?
O1 Al1 O3 88.80(7) . . ?
O1 Al1 O3 91.20(7) 3_666 . ?
O5 Al1 O3 88.99(7) 3_666 . ?
O5 Al1 O3 91.01(7) . . ?
O3 Al1 O3 180.00(6) 3_666 . ?
C1 O1 Al1 128.80(17) . . ?
C1 O2 K1 112.42(17) . . ?
C2 O3 Al1 127.26(17) . . ?
C2 O4 K1 111.50(17) . 1_565 ?
C3 O5 Al1 128.20(16) . . ?
C3 O6 K1 113.46(15) . 2 ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O2 C1 O1 124.3(2) . . ?
O2 C1 K1 47.66(13) . . ?
O1 C1 K1 171.78(19) . . ?
O2 C1 H1 117.8 . . ?
O1 C1 H1 117.8 . . ?
K1 C1 H1 70.2 . . ?
O4 C2 O3 125.4(3) . . ?
O4 C2 K1 48.71(13) . 1_565 ?
O3 C2 K1 166.89(18) . 1_565 ?
O4 C2 H2 117.3 . . ?
O3 C2 H2 117.3 . . ?
K1 C2 H2 70.0 1_565 . ?
O6 C3 O5 125.1(2) . . ?
O6 C3 K1 47.01(12) . 2 ?
O5 C3 K1 171.78(18) . 2 ?
O6 C3 H3 117.5 . . ?
O5 C3 H3 117.5 . . ?
K1 C3 H3 70.5 2 . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Al1 O1 C1 27.5(2) 3_666 . . . ?
O5 Al1 O1 C1 -152.5(2) . . . . ?
O3 Al1 O1 C1 118.6(2) 3_666 . . . ?
O3 Al1 O1 C1 -61.4(2) . . . . ?
O1 Al1 O5 C3 50.9(2) . . . . ?
O1 Al1 O5 C3 -129.1(2) 3_666 . . . ?
O3 Al1 O5 C3 142.1(2) 3_666 . . . ?
O3 Al1 O5 C3 -37.9(2) . . . . ?
K1 O2 C1 O1 177.7(2) . . . . ?
Al1 O1 C1 O2 175.8(2) . . . . ?
K1 O4 C2 O3 -165.1(2) 1_565 . . . ?
Al1 O3 C2 O4 -174.6(2) . . . . ?
Al1 O3 C2 K1 126.7(7) . . . 1_565 ?
K1 O6 C3 O5 -177.3(2) 2 . . . ?
Al1 O5 C3 O6 177.31(19) . . . . ?

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
C1 H1 O5 0.93 2.49 2.938(3) 109.7 3_666
N1 H1A O4 0.89 1.93 2.822(3) 175.3 2_545
N1 H1B O6 0.89 1.95 2.822(3) 167.5 2_645
N1 H1C O1 0.89 2.63 3.342(3) 137.2 .
N1 H1C O2 0.89 1.93 2.801(3) 167.2 .

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.062

