# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_LT
_database_code_depnum_ccdc_archive 'CCDC 2022722'
loop_
_audit_author_name
_audit_author_address
'Bartosz Zarychta' 'Opole University'
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_LT                  
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: The crystal is not twin
;
# Added during the CSD deposition process: Tuesday 11 August 2020 11:42 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Co K N8 O2'
_chemical_formula_sum            'C12 H20 Co K N8 O2'
_chemical_formula_weight         406.39

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   15.1774(9)
_cell_length_b                   8.8150(5)
_cell_length_c                   14.3489(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.532(6)
_cell_angle_gamma                90
_cell_volume                     1898.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6865
_cell_measurement_theta_min      2.944
_cell_measurement_theta_max      25.997

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.145
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.56092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.57 (release 26-01-2010 CrysAlis171 .NET)
(compiled Jan 26 2010,14:36:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur System, Saphire2'
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean 10.4508
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6865
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.944
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.731
_diffrn_reflns_point_group_measured_fraction_full 0.733
_reflns_number_total             2724
_reflns_number_gt                2297
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.467
_reflns_Friedel_fraction_max     0.466
_reflns_Friedel_fraction_full    0.470

_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       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_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)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.11(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2724
_refine_ls_number_parameters     224
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.959
_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
Co1 Co 0.47934(6) 0.60169(7) 0.50144(6) 0.02187(19) Uani 1 1 d . . . . .
N1 N 0.6255(5) 0.6511(8) 0.3790(6) 0.0473(18) Uani 1 1 d . . . . .
C1 C 0.5687(5) 0.6271(8) 0.4226(6) 0.0291(17) Uani 1 1 d . . . . .
K1 K 0.73901(9) 0.7553(2) 0.25315(14) 0.0302(3) Uani 1 1 d . . . . .
C2 C 0.4065(4) 0.7335(8) 0.4200(5) 0.0287(15) Uani 1 1 d . . . . .
N2 N 0.3621(3) 0.8124(7) 0.3676(4) 0.0362(13) Uani 1 1 d . . . . .
N3 N 0.3375(4) 0.5911(7) 0.6309(5) 0.0402(17) Uani 1 1 d . . . . .
C3 C 0.3924(5) 0.5926(7) 0.5845(6) 0.0266(17) Uani 1 1 d . . . . .
C4 C 0.5569(4) 0.4632(9) 0.5744(5) 0.0282(16) Uani 1 1 d . . . . .
N4 N 0.6068(4) 0.3786(8) 0.6140(5) 0.0478(19) Uani 1 1 d . . . . .
N5 N 0.3834(4) 0.3340(7) 0.3976(5) 0.0411(16) Uani 1 1 d . . . . .
C5 C 0.4219(4) 0.4346(9) 0.4328(6) 0.0288(17) Uani 1 1 d . . . . .
N6 N 0.5611(4) 0.8633(7) 0.6226(4) 0.0401(15) Uani 1 1 d . . . . .
C6 C 0.5299(4) 0.7662(9) 0.5746(5) 0.0305(16) Uani 1 1 d . . . . .
N10 N 0.6202(4) 0.8881(6) 0.8580(6) 0.0294(16) Uani 1 1 d . . . . .
O10 O 0.6552(3) 0.9562(6) 0.7821(4) 0.0388(12) Uani 1 1 d . . . . .
H10A H 0.6247 0.9320 0.7323 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5286(4) 0.9447(9) 0.8612(6) 0.053(2) Uani 1 1 d . . . . .
H00D H 0.5281 1.0534 0.8570 0.080 Uiso 1 1 calc R U . . .
H00E H 0.5099 0.9141 0.9194 0.080 Uiso 1 1 calc R U . . .
H00F H 0.4888 0.9031 0.8093 0.080 Uiso 1 1 calc R U . . .
C11 C 0.6809(5) 0.9403(10) 0.9444(6) 0.054(2) Uani 1 1 d . . . . .
H00P H 0.7409 0.9097 0.9402 0.081 Uiso 1 1 calc R U . . .
H00Q H 0.6623 0.8958 0.9994 0.081 Uiso 1 1 calc R U . . .
H00R H 0.6783 1.0489 0.9488 0.081 Uiso 1 1 calc R U . . .
C12 C 0.6212(5) 0.7202(7) 0.8497(6) 0.0475(19) Uani 1 1 d . . . . .
H00G H 0.5852 0.6901 0.7919 0.071 Uiso 1 1 calc R U . . .
H00H H 0.5977 0.6760 0.9020 0.071 Uiso 1 1 calc R U . . .
H00I H 0.6812 0.6860 0.8498 0.071 Uiso 1 1 calc R U . . .
N11 N 0.3349(4) 0.8861(6) 0.1353(5) 0.0259(15) Uani 1 1 d . . . . .
O11 O 0.3316(3) 0.9815(6) 0.2154(4) 0.0357(12) Uani 1 1 d . . . . .
H11A H 0.3458 0.9323 0.2638 0.06(3) Uiso 1 1 calc R . . . .
C13 C 0.4235(4) 0.8096(8) 0.1442(6) 0.0439(17) Uani 1 1 d . . . . .
H13 H 0.4279 0.7542 0.0874 0.066 Uiso 1 1 calc R U . . .
H00N H 0.4297 0.7408 0.1966 0.066 Uiso 1 1 calc R U . . .
H00O H 0.4699 0.8844 0.1541 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3231(5) 0.9917(9) 0.0545(5) 0.0448(18) Uani 1 1 d . . . . .
H00A H 0.3240 0.9358 -0.0027 0.067 Uiso 1 1 calc R U . . .
H00B H 0.3705 1.0647 0.0620 0.067 Uiso 1 1 calc R U . . .
H00C H 0.2670 1.0431 0.0518 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2618(5) 0.7739(9) 0.1290(7) 0.052(2) Uani 1 1 d . . . . .
H00J H 0.2061 0.8258 0.1283 0.078 Uiso 1 1 calc R U . . .
H15 H 0.2718 0.7072 0.1824 0.078 Uiso 1 1 calc R U . . .
H00L H 0.2602 0.7159 0.0721 0.078 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
Co1 C2 1.885(7) . ?
Co1 C6 1.885(8) . ?
Co1 C4 1.899(8) . ?
Co1 C1 1.904(8) . ?
Co1 C3 1.906(8) . ?
Co1 C5 1.909(8) . ?
N1 C1 1.157(10) . ?
N1 K1 2.828(8) . ?
K1 N3 2.815(7) 4_564 ?
K1 N4 2.866(7) 2_564 ?
K1 N5 2.869(6) 3 ?
K1 O11 2.885(5) 3_545 ?
K1 O10 2.900(5) 2_574 ?
C2 N2 1.163(9) . ?
N3 C3 1.141(10) . ?
N3 K1 2.815(7) 4_465 ?
C4 N4 1.152(9) . ?
N4 K1 2.866(7) 2_565 ?
N5 C5 1.138(9) . ?
N5 K1 2.870(6) 3_445 ?
N6 C6 1.155(9) . ?
N10 O10 1.414(9) . ?
N10 C10 1.484(9) . ?
N10 C12 1.485(9) . ?
N10 C11 1.503(11) . ?
O10 K1 2.900(5) 2_575 ?
O10 H10A 0.8200 . ?
C10 H00D 0.9600 . ?
C10 H00E 0.9600 . ?
C10 H00F 0.9600 . ?
C11 H00P 0.9600 . ?
C11 H00Q 0.9600 . ?
C11 H00R 0.9600 . ?
C12 H00G 0.9600 . ?
C12 H00H 0.9600 . ?
C12 H00I 0.9600 . ?
N11 O11 1.431(9) . ?
N11 C14 1.477(10) . ?
N11 C15 1.479(9) . ?
N11 C13 1.493(9) . ?
O11 K1 2.885(5) 3_455 ?
O11 H11A 0.8200 . ?
C13 H13 0.9600 . ?
C13 H00N 0.9600 . ?
C13 H00O 0.9600 . ?
C14 H00A 0.9600 . ?
C14 H00B 0.9600 . ?
C14 H00C 0.9600 . ?
C15 H00J 0.9600 . ?
C15 H15 0.9600 . ?
C15 H00L 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
C2 Co1 C6 91.4(3) . . ?
C2 Co1 C4 175.1(3) . . ?
C6 Co1 C4 91.1(3) . . ?
C2 Co1 C1 87.9(3) . . ?
C6 Co1 C1 88.5(3) . . ?
C4 Co1 C1 88.0(3) . . ?
C2 Co1 C3 91.0(3) . . ?
C6 Co1 C3 86.9(3) . . ?
C4 Co1 C3 93.4(3) . . ?
C1 Co1 C3 175.2(3) . . ?
C2 Co1 C5 88.5(3) . . ?
C6 Co1 C5 176.0(3) . . ?
C4 Co1 C5 89.2(3) . . ?
C1 Co1 C5 95.5(3) . . ?
C3 Co1 C5 89.1(3) . . ?
C1 N1 K1 168.0(7) . . ?
N1 C1 Co1 175.0(7) . . ?
N3 K1 N1 169.9(2) 4_564 . ?
N3 K1 N4 98.4(2) 4_564 2_564 ?
N1 K1 N4 83.2(2) . 2_564 ?
N3 K1 N5 85.1(2) 4_564 3 ?
N1 K1 N5 95.2(2) . 3 ?
N4 K1 N5 169.5(2) 2_564 3 ?
N3 K1 O11 88.10(17) 4_564 3_545 ?
N1 K1 O11 102.00(19) . 3_545 ?
N4 K1 O11 80.49(17) 2_564 3_545 ?
N5 K1 O11 89.80(17) 3 3_545 ?
N3 K1 O10 87.27(18) 4_564 2_574 ?
N1 K1 O10 82.63(19) . 2_574 ?
N4 K1 O10 100.62(18) 2_564 2_574 ?
N5 K1 O10 89.37(18) 3 2_574 ?
O11 K1 O10 175.35(18) 3_545 2_574 ?
N2 C2 Co1 178.1(6) . . ?
C3 N3 K1 149.3(5) . 4_465 ?
N3 C3 Co1 176.6(7) . . ?
N4 C4 Co1 175.8(7) . . ?
C4 N4 K1 162.2(6) . 2_565 ?
C5 N5 K1 142.7(6) . 3_445 ?
N5 C5 Co1 174.4(7) . . ?
N6 C6 Co1 177.3(7) . . ?
O10 N10 C10 110.0(6) . . ?
O10 N10 C12 110.6(7) . . ?
C10 N10 C12 110.9(6) . . ?
O10 N10 C11 104.6(6) . . ?
C10 N10 C11 109.5(7) . . ?
C12 N10 C11 111.0(6) . . ?
N10 O10 K1 134.8(4) . 2_575 ?
N10 O10 H10A 109.5 . . ?
K1 O10 H10A 107.8 2_575 . ?
N10 C10 H00D 109.5 . . ?
N10 C10 H00E 109.5 . . ?
H00D C10 H00E 109.5 . . ?
N10 C10 H00F 109.5 . . ?
H00D C10 H00F 109.5 . . ?
H00E C10 H00F 109.5 . . ?
N10 C11 H00P 109.5 . . ?
N10 C11 H00Q 109.5 . . ?
H00P C11 H00Q 109.5 . . ?
N10 C11 H00R 109.5 . . ?
H00P C11 H00R 109.5 . . ?
H00Q C11 H00R 109.5 . . ?
N10 C12 H00G 109.5 . . ?
N10 C12 H00H 109.5 . . ?
H00G C12 H00H 109.5 . . ?
N10 C12 H00I 109.5 . . ?
H00G C12 H00I 109.5 . . ?
H00H C12 H00I 109.5 . . ?
O11 N11 C14 104.2(5) . . ?
O11 N11 C15 109.1(6) . . ?
C14 N11 C15 111.7(6) . . ?
O11 N11 C13 109.6(6) . . ?
C14 N11 C13 110.8(6) . . ?
C15 N11 C13 111.1(6) . . ?
N11 O11 K1 135.9(4) . 3_455 ?
N11 O11 H11A 109.5 . . ?
K1 O11 H11A 111.0 3_455 . ?
N11 C13 H13 109.5 . . ?
N11 C13 H00N 109.5 . . ?
H13 C13 H00N 109.5 . . ?
N11 C13 H00O 109.5 . . ?
H13 C13 H00O 109.5 . . ?
H00N C13 H00O 109.5 . . ?
N11 C14 H00A 109.5 . . ?
N11 C14 H00B 109.5 . . ?
H00A C14 H00B 109.5 . . ?
N11 C14 H00C 109.5 . . ?
H00A C14 H00C 109.5 . . ?
H00B C14 H00C 109.5 . . ?
N11 C15 H00J 109.5 . . ?
N11 C15 H15 109.5 . . ?
H00J C15 H15 109.5 . . ?
N11 C15 H00L 109.5 . . ?
H00J C15 H00L 109.5 . . ?
H15 C15 H00L 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
C10 N10 O10 K1 81.5(7) . . . 2_575 ?
C12 N10 O10 K1 -155.6(5) . . . 2_575 ?
C11 N10 O10 K1 -36.0(8) . . . 2_575 ?
C14 N11 O11 K1 33.5(7) . . . 3_455 ?
C15 N11 O11 K1 -86.0(7) . . . 3_455 ?
C13 N11 O11 K1 152.1(5) . . . 3_455 ?

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
O10 H10A N6 0.82 1.82 2.642(8) 175.4 .
O11 H11A N2 0.82 1.81 2.628(8) 172.2 .
C13 H00O N6 0.96 2.69 3.601(10) 157.9 2_574

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_HT
_database_code_depnum_ccdc_archive 'CCDC 2022723'
loop_
_audit_author_name
_audit_author_address
'Bartosz Zarychta' 'Opole University'
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Co K N8 O2'
_chemical_formula_sum            'C12 H20 Co K N8 O2'
_chemical_formula_weight         406.39

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   12.3427(4)
_cell_length_b                   12.3427(4)
_cell_length_c                   12.3427(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1880.31(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    440
_cell_measurement_reflns_used    9110
_cell_measurement_theta_min      2.858
_cell_measurement_theta_max      32.696

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.156
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.75119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      440
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur System, Saphire2'
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean 10.4508
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9110
_diffrn_reflns_av_unetI/netI     0.0078
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.858
_diffrn_reflns_theta_max         32.696
_diffrn_reflns_theta_full        25.242
_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             218
_reflns_number_gt                121
_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       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_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)+(0.0607P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         218
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Co1 Co 0.5000 1.0000 0.5000 0.0956(6) Uani 1 48 d S T P . .
K1 K 0.5000 0.5000 0.5000 0.1198(8) Uani 1 48 d S T P . .
N1 N 0.5000 0.7524(3) 0.5000 0.1309(15) Uani 1 8 d S T P . .
C1 C 0.5000 0.8451(4) 0.5000 0.1046(12) Uani 1 8 d S T P . .
N10 N 0.2500 0.7500 0.7500 0.121(3) Uani 1 24 d S T P . .
O10 O 0.238(3) 0.8273(19) 0.6727(19) 0.123(8) Uani 0.0833 2 d S T P . .
H4 H 0.1881 0.8669 0.6881 0.184 Uiso 0.0833 2 d S U P . .
C10 C 0.2863(15) 0.6357(19) 0.7137(15) 0.179(9) Uani 0.25 2 d S T P . .
H10A H 0.2992 0.5870 0.7625 0.269 Uiso 0.125 1 d R U P . .
H10B H 0.2342 0.6043 0.6548 0.269 Uiso 0.125 1 d R U P . .
H10C H 0.3529 0.6471 0.6651 0.269 Uiso 0.25 2 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C1 1.911(4) . ?
Co1 C1 1.911(5) 177_666 ?
Co1 C1 1.911(4) 97_676 ?
Co1 C1 1.911(4) 29_554 ?
Co1 C1 1.911(4) 125_666 ?
Co1 C1 1.911(5) 81_455 ?
K1 N1 3.115(3) 105_666 ?
K1 N1 3.115(3) . ?
K1 N1 3.115(3) 9 ?
K1 N1 3.115(3) 97_666 ?
K1 N1 3.115(3) 5 ?
K1 N1 3.115(3) 101_666 ?
N1 C1 1.145(5) . ?
N10 O10 1.36(3) 83_466 ?
N10 O10 1.36(3) 7_665 ?
N10 O10 1.36(3) 51_556 ?
N10 O10 1.36(3) 10_656 ?
N10 O10 1.36(3) 74_565 ?
N10 O10 1.36(3) 54_466 ?
N10 O10 1.36(3) 36_665 ?
N10 O10 1.36(3) 77_455 ?
N10 O10 1.36(3) 57_455 ?
N10 O10 1.36(3) 32_656 ?
N10 O10 1.36(3) 28_566 ?
N10 O10 1.36(3) . ?
O10 C10 0.743(10) 77_455 ?
O10 C10 0.743(10) 74_565 ?
O10 O10 1.14(8) 54_466 ?
O10 O10 1.14(8) 36_665 ?
O10 C10 1.45(3) 83_466 ?
O10 O10 1.56(6) 83_466 ?
O10 O10 1.56(6) 32_656 ?
O10 C10 1.592(16) 28_566 ?
O10 C10 1.592(16) 7_665 ?
O10 H4 0.81(3) . ?
C10 O10 0.743(10) 57_455 ?
C10 O10 0.743(10) 74_565 ?
C10 C10 1.27(5) 51_556 ?
C10 C10 1.36(5) 10_656 ?
C10 C10 1.36(5) 7_665 ?
C10 O10 1.45(3) 32_656 ?
C10 O10 1.592(16) 28_566 ?
C10 O10 1.592(16) 10_656 ?
C10 H10A 0.8660 . ?
C10 H10B 1.0453 . ?
C10 H10C 1.0272 . ?

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
C1 Co1 C1 90.0 . 177_666 ?
C1 Co1 C1 180.0 . 97_676 ?
C1 Co1 C1 90.000(1) 177_666 97_676 ?
C1 Co1 C1 90.0 . 29_554 ?
C1 Co1 C1 90.000(1) 177_666 29_554 ?
C1 Co1 C1 90.0 97_676 29_554 ?
C1 Co1 C1 90.0 . 125_666 ?
C1 Co1 C1 90.000(1) 177_666 125_666 ?
C1 Co1 C1 90.0 97_676 125_666 ?
C1 Co1 C1 180.0 29_554 125_666 ?
C1 Co1 C1 90.000(2) . 81_455 ?
C1 Co1 C1 180.0 177_666 81_455 ?
C1 Co1 C1 90.0 97_676 81_455 ?
C1 Co1 C1 90.000(1) 29_554 81_455 ?
C1 Co1 C1 90.0 125_666 81_455 ?
N1 K1 N1 90.0 105_666 . ?
N1 K1 N1 180.0 105_666 9 ?
N1 K1 N1 90.000(1) . 9 ?
N1 K1 N1 90.0 105_666 97_666 ?
N1 K1 N1 180.0 . 97_666 ?
N1 K1 N1 90.0 9 97_666 ?
N1 K1 N1 90.0 105_666 5 ?
N1 K1 N1 90.0 . 5 ?
N1 K1 N1 90.0 9 5 ?
N1 K1 N1 90.0 97_666 5 ?
N1 K1 N1 90.0 105_666 101_666 ?
N1 K1 N1 90.0 . 101_666 ?
N1 K1 N1 90.0 9 101_666 ?
N1 K1 N1 90.0 97_666 101_666 ?
N1 K1 N1 180.0 5 101_666 ?
C1 N1 K1 180.0 . . ?
N1 C1 Co1 180.0 . . ?
O10 N10 O10 49(3) 83_466 7_665 ?
O10 N10 O10 49(3) 83_466 51_556 ?
O10 N10 O10 49(3) 7_665 51_556 ?
O10 N10 O10 167(4) 83_466 10_656 ?
O10 N10 O10 119.6(2) 7_665 10_656 ?
O10 N10 O10 119.6(2) 51_556 10_656 ?
O10 N10 O10 119.6(2) 83_466 74_565 ?
O10 N10 O10 119.6(2) 7_665 74_565 ?
O10 N10 O10 167(4) 51_556 74_565 ?
O10 N10 O10 70(3) 10_656 74_565 ?
O10 N10 O10 119.6(2) 83_466 54_466 ?
O10 N10 O10 167(4) 7_665 54_466 ?
O10 N10 O10 119.6(2) 51_556 54_466 ?
O10 N10 O10 70(3) 10_656 54_466 ?
O10 N10 O10 70(3) 74_565 54_466 ?
O10 N10 O10 90.7(4) 83_466 36_665 ?
O10 N10 O10 119.6(2) 7_665 36_665 ?
O10 N10 O10 70(3) 51_556 36_665 ?
O10 N10 O10 90.7(4) 10_656 36_665 ?
O10 N10 O10 119.6(2) 74_565 36_665 ?
O10 N10 O10 49(3) 54_466 36_665 ?
O10 N10 O10 119.6(2) 83_466 77_455 ?
O10 N10 O10 90.7(4) 7_665 77_455 ?
O10 N10 O10 70(3) 51_556 77_455 ?
O10 N10 O10 49(3) 10_656 77_455 ?
O10 N10 O10 119.6(2) 74_565 77_455 ?
O10 N10 O10 90.7(4) 54_466 77_455 ?
O10 N10 O10 70(3) 36_665 77_455 ?
O10 N10 O10 90.7(4) 83_466 57_455 ?
O10 N10 O10 70(3) 7_665 57_455 ?
O10 N10 O10 119.6(2) 51_556 57_455 ?
O10 N10 O10 90.7(4) 10_656 57_455 ?
O10 N10 O10 49(3) 74_565 57_455 ?
O10 N10 O10 119.6(2) 54_466 57_455 ?
O10 N10 O10 167(4) 36_665 57_455 ?
O10 N10 O10 119.6(2) 77_455 57_455 ?
O10 N10 O10 70(3) 83_466 32_656 ?
O10 N10 O10 90.7(4) 7_665 32_656 ?
O10 N10 O10 119.6(2) 51_556 32_656 ?
O10 N10 O10 119.6(2) 10_656 32_656 ?
O10 N10 O10 49(3) 74_565 32_656 ?
O10 N10 O10 90.7(4) 54_466 32_656 ?
O10 N10 O10 119.6(2) 36_665 32_656 ?
O10 N10 O10 167(4) 77_455 32_656 ?
O10 N10 O10 49(3) 57_455 32_656 ?
O10 N10 O10 119.6(2) 83_466 28_566 ?
O10 N10 O10 70(3) 7_665 28_566 ?
O10 N10 O10 90.7(4) 51_556 28_566 ?
O10 N10 O10 49(3) 10_656 28_566 ?
O10 N10 O10 90.7(4) 74_565 28_566 ?
O10 N10 O10 119.6(2) 54_466 28_566 ?
O10 N10 O10 119.6(2) 36_665 28_566 ?
O10 N10 O10 49(3) 77_455 28_566 ?
O10 N10 O10 70(3) 57_455 28_566 ?
O10 N10 O10 119.6(2) 32_656 28_566 ?
O10 N10 O10 70(3) 83_466 . ?
O10 N10 O10 119.6(2) 7_665 . ?
O10 N10 O10 90.7(4) 51_556 . ?
O10 N10 O10 119.6(2) 10_656 . ?
O10 N10 O10 90.7(4) 74_565 . ?
O10 N10 O10 49(3) 54_466 . ?
O10 N10 O10 49(3) 36_665 . ?
O10 N10 O10 119.6(2) 77_455 . ?
O10 N10 O10 119.6(2) 57_455 . ?
O10 N10 O10 70(3) 32_656 . ?
O10 N10 O10 167(4) 28_566 . ?
C10 O10 C10 133(10) 77_455 74_565 ?
C10 O10 O10 40(5) 77_455 54_466 ?
C10 O10 O10 99(5) 74_565 54_466 ?
C10 O10 O10 99(5) 77_455 36_665 ?
C10 O10 O10 40(5) 74_565 36_665 ?
O10 O10 O10 59.999(8) 54_466 36_665 ?
C10 O10 N10 90(4) 77_455 . ?
C10 O10 N10 90(4) 74_565 . ?
O10 O10 N10 65.3(15) 54_466 . ?
O10 O10 N10 65.3(15) 36_665 . ?
C10 O10 C10 68(5) 77_455 83_466 ?
C10 O10 C10 68(5) 74_565 83_466 ?
O10 O10 C10 30.5(3) 54_466 83_466 ?
O10 O10 C10 30.5(3) 36_665 83_466 ?
N10 O10 C10 67(2) . 83_466 ?
C10 O10 O10 136(3) 77_455 83_466 ?
C10 O10 O10 79(4) 74_565 83_466 ?
O10 O10 O10 120.000(12) 54_466 83_466 ?
O10 O10 O10 90.000(3) 36_665 83_466 ?
N10 O10 O10 54.9(14) . 83_466 ?
C10 O10 O10 111.6(14) 83_466 83_466 ?
C10 O10 O10 79(4) 77_455 32_656 ?
C10 O10 O10 136(3) 74_565 32_656 ?
O10 O10 O10 90.000(15) 54_466 32_656 ?
O10 O10 O10 120.000(10) 36_665 32_656 ?
N10 O10 O10 54.9(14) . 32_656 ?
C10 O10 O10 111.6(14) 83_466 32_656 ?
O10 O10 O10 60.001(7) 83_466 32_656 ?
C10 O10 C10 152(5) 77_455 28_566 ?
C10 O10 C10 51(4) 74_565 28_566 ?
O10 O10 C10 118.0(19) 54_466 28_566 ?
O10 O10 C10 69.1(15) 36_665 28_566 ?
N10 O10 C10 62.6(13) . 28_566 ?
C10 O10 C10 97(2) 83_466 28_566 ?
O10 O10 C10 27.2(7) 83_466 28_566 ?
O10 O10 C10 86.4(8) 32_656 28_566 ?
C10 O10 C10 51(4) 77_455 7_665 ?
C10 O10 C10 152(5) 74_565 7_665 ?
O10 O10 C10 69.1(15) 54_466 7_665 ?
O10 O10 C10 118.0(19) 36_665 7_665 ?
N10 O10 C10 62.6(13) . 7_665 ?
C10 O10 C10 97(2) 83_466 7_665 ?
O10 O10 C10 86.4(8) 83_466 7_665 ?
O10 O10 C10 27.2(7) 32_656 7_665 ?
C10 O10 C10 111.3(19) 28_566 7_665 ?
C10 O10 H4 105(6) 77_455 . ?
C10 O10 H4 33(3) 74_565 . ?
O10 O10 H4 84(3) 54_466 . ?
O10 O10 H4 45(3) 36_665 . ?
N10 O10 H4 110(3) . . ?
C10 O10 H4 58(3) 83_466 . ?
O10 O10 H4 111.7(14) 83_466 . ?
O10 O10 H4 165(2) 32_656 . ?
C10 O10 H4 84.5(9) 28_566 . ?
C10 O10 H4 153(4) 7_665 . ?
O10 C10 O10 100(9) 57_455 74_565 ?
O10 C10 C10 101(4) 57_455 51_556 ?
O10 C10 C10 101(4) 74_565 51_556 ?
O10 C10 C10 24(5) 57_455 10_656 ?
O10 C10 C10 81(5) 74_565 10_656 ?
C10 C10 C10 119.997(8) 51_556 10_656 ?
O10 C10 C10 81(5) 57_455 7_665 ?
O10 C10 C10 24(5) 74_565 7_665 ?
C10 C10 C10 119.997(6) 51_556 7_665 ?
C10 C10 C10 60.000(4) 10_656 7_665 ?
O10 C10 O10 51(5) 57_455 32_656 ?
O10 C10 O10 51(5) 74_565 32_656 ?
C10 C10 O10 119.6(17) 51_556 32_656 ?
C10 C10 O10 30.5(3) 10_656 32_656 ?
C10 C10 O10 30.5(3) 7_665 32_656 ?
O10 C10 N10 61(3) 57_455 . ?
O10 C10 N10 61(3) 74_565 . ?
C10 C10 N10 65.8(11) 51_556 . ?
C10 C10 N10 63.9(9) 10_656 . ?
C10 C10 N10 63.9(9) 7_665 . ?
O10 C10 N10 53.8(14) 32_656 . ?
O10 C10 O10 74(4) 57_455 28_566 ?
O10 C10 O10 106(4) 74_565 28_566 ?
C10 C10 O10 27.2(7) 51_556 28_566 ?
C10 C10 O10 93.6(8) 10_656 28_566 ?
C10 C10 O10 114.9(18) 7_665 28_566 ?
O10 C10 O10 101(2) 32_656 28_566 ?
N10 C10 O10 51.3(14) . 28_566 ?
O10 C10 O10 106(4) 57_455 10_656 ?
O10 C10 O10 74(4) 74_565 10_656 ?
C10 C10 O10 27.2(7) 51_556 10_656 ?
C10 C10 O10 114.9(18) 10_656 10_656 ?
C10 C10 O10 93.6(8) 7_665 10_656 ?
O10 C10 O10 101(2) 32_656 10_656 ?
N10 C10 O10 51.3(14) . 10_656 ?
O10 C10 O10 42(3) 28_566 10_656 ?
O10 C10 H10A 91.3 57_455 . ?
O10 C10 H10A 166.7 74_565 . ?
C10 C10 H10A 68.8 51_556 . ?
C10 C10 H10A 111.2 10_656 . ?
C10 C10 H10A 169.4 7_665 . ?
O10 C10 H10A 141.5 32_656 . ?
N10 C10 H10A 119.0 . . ?
O10 C10 H10A 69.8 28_566 . ?
O10 C10 H10A 95.7 10_656 . ?
O10 C10 H10B 157.6 57_455 . ?
O10 C10 H10B 60.5 74_565 . ?
C10 C10 H10B 93.3 51_556 . ?
C10 C10 H10B 134.2 10_656 . ?
C10 C10 H10B 76.7 7_665 . ?
O10 C10 H10B 107.1 32_656 . ?
N10 C10 H10B 111.2 . . ?
O10 C10 H10B 119.2 28_566 . ?
O10 C10 H10B 80.0 10_656 . ?
H10A C10 H10B 109.9 . . ?
O10 C10 H10C 66.7 57_455 . ?
O10 C10 H10C 80.7 74_565 . ?
C10 C10 H10C 168.2 51_556 . ?
C10 C10 H10C 48.5 10_656 . ?
C10 C10 H10C 59.4 7_665 . ?
O10 C10 H10C 53.0 32_656 . ?
N10 C10 H10C 106.1 . . ?
O10 C10 H10C 140.9 28_566 . ?
O10 C10 H10C 152.3 10_656 . ?
H10A C10 H10C 110.7 . . ?
H10B C10 H10C 97.9 . . ?

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
O10 N10 O10 C10 151(4) 83_466 . . 77_455 ?
O10 N10 O10 C10 155(3) 7_665 . . 77_455 ?
O10 N10 O10 C10 -163(6) 51_556 . . 77_455 ?
O10 N10 O10 C10 -38(7) 10_656 . . 77_455 ?
O10 N10 O10 C10 30(3) 74_565 . . 77_455 ?
O10 N10 O10 C10 -33(5) 54_466 . . 77_455 ?
O10 N10 O10 C10 -100(4) 36_665 . . 77_455 ?
O10 N10 O10 C10 -95(3) 77_455 . . 77_455 ?
O10 N10 O10 C10 72(6) 57_455 . . 77_455 ?
O10 N10 O10 C10 76(6) 32_656 . . 77_455 ?
O10 N10 O10 C10 -66(5) 28_566 . . 77_455 ?
O10 N10 O10 C10 -76(6) 83_466 . . 74_565 ?
O10 N10 O10 C10 -72(6) 7_665 . . 74_565 ?
O10 N10 O10 C10 -30(3) 51_556 . . 74_565 ?
O10 N10 O10 C10 95(3) 10_656 . . 74_565 ?
O10 N10 O10 C10 163(6) 74_565 . . 74_565 ?
O10 N10 O10 C10 100(4) 54_466 . . 74_565 ?
O10 N10 O10 C10 33(5) 36_665 . . 74_565 ?
O10 N10 O10 C10 38(7) 77_455 . . 74_565 ?
O10 N10 O10 C10 -155(3) 57_455 . . 74_565 ?
O10 N10 O10 C10 -151(4) 32_656 . . 74_565 ?
O10 N10 O10 C10 66(5) 28_566 . . 74_565 ?
O10 N10 O10 O10 -175.7(12) 83_466 . . 54_466 ?
O10 N10 O10 O10 -172(2) 7_665 . . 54_466 ?
O10 N10 O10 O10 -129.7(13) 51_556 . . 54_466 ?
O10 N10 O10 O10 -4.7(14) 10_656 . . 54_466 ?
O10 N10 O10 O10 63(2) 74_565 . . 54_466 ?
O10 N10 O10 O10 -66.8(9) 36_665 . . 54_466 ?
O10 N10 O10 O10 -62(2) 77_455 . . 54_466 ?
O10 N10 O10 O10 105.2(12) 57_455 . . 54_466 ?
O10 N10 O10 O10 108.9(3) 32_656 . . 54_466 ?
O10 N10 O10 O10 -33.4(4) 28_566 . . 54_466 ?
O10 N10 O10 O10 -108.9(3) 83_466 . . 36_665 ?
O10 N10 O10 O10 -105.2(12) 7_665 . . 36_665 ?
O10 N10 O10 O10 -63(2) 51_556 . . 36_665 ?
O10 N10 O10 O10 62(2) 10_656 . . 36_665 ?
O10 N10 O10 O10 129.7(13) 74_565 . . 36_665 ?
O10 N10 O10 O10 66.8(9) 54_466 . . 36_665 ?
O10 N10 O10 O10 4.7(14) 77_455 . . 36_665 ?
O10 N10 O10 O10 172(2) 57_455 . . 36_665 ?
O10 N10 O10 O10 175.7(12) 32_656 . . 36_665 ?
O10 N10 O10 O10 33.4(5) 28_566 . . 36_665 ?
O10 N10 O10 C10 -142.3(8) 83_466 . . 83_466 ?
O10 N10 O10 C10 -138.6(17) 7_665 . . 83_466 ?
O10 N10 O10 C10 -96.3(18) 51_556 . . 83_466 ?
O10 N10 O10 C10 28.7(19) 10_656 . . 83_466 ?
O10 N10 O10 C10 96.3(18) 74_565 . . 83_466 ?
O10 N10 O10 C10 33.4(5) 54_466 . . 83_466 ?
O10 N10 O10 C10 -33.4(4) 36_665 . . 83_466 ?
O10 N10 O10 C10 -28.7(19) 77_455 . . 83_466 ?
O10 N10 O10 C10 138.6(17) 57_455 . . 83_466 ?
O10 N10 O10 C10 142.3(8) 32_656 . . 83_466 ?
O10 N10 O10 C10 0.000(9) 28_566 . . 83_466 ?
O10 N10 O10 O10 3.8(9) 7_665 . . 83_466 ?
O10 N10 O10 O10 46(3) 51_556 . . 83_466 ?
O10 N10 O10 O10 171(3) 10_656 . . 83_466 ?
O10 N10 O10 O10 -121.3(10) 74_565 . . 83_466 ?
O10 N10 O10 O10 175.7(12) 54_466 . . 83_466 ?
O10 N10 O10 O10 108.9(3) 36_665 . . 83_466 ?
O10 N10 O10 O10 113.6(11) 77_455 . . 83_466 ?
O10 N10 O10 O10 -79(2) 57_455 . . 83_466 ?
O10 N10 O10 O10 -75.4(15) 32_656 . . 83_466 ?
O10 N10 O10 O10 142.3(8) 28_566 . . 83_466 ?
O10 N10 O10 O10 75.4(15) 83_466 . . 32_656 ?
O10 N10 O10 O10 79(2) 7_665 . . 32_656 ?
O10 N10 O10 O10 121.3(10) 51_556 . . 32_656 ?
O10 N10 O10 O10 -113.6(11) 10_656 . . 32_656 ?
O10 N10 O10 O10 -46(3) 74_565 . . 32_656 ?
O10 N10 O10 O10 -108.9(3) 54_466 . . 32_656 ?
O10 N10 O10 O10 -175.7(12) 36_665 . . 32_656 ?
O10 N10 O10 O10 -171(3) 77_455 . . 32_656 ?
O10 N10 O10 O10 -3.8(9) 57_455 . . 32_656 ?
O10 N10 O10 O10 -142.3(8) 28_566 . . 32_656 ?
O10 N10 O10 C10 -30.7(11) 83_466 . . 28_566 ?
O10 N10 O10 C10 -27(2) 7_665 . . 28_566 ?
O10 N10 O10 C10 15.3(15) 51_556 . . 28_566 ?
O10 N10 O10 C10 140.4(16) 10_656 . . 28_566 ?
O10 N10 O10 C10 -152(2) 74_565 . . 28_566 ?
O10 N10 O10 C10 145.0(4) 54_466 . . 28_566 ?
O10 N10 O10 C10 78.2(8) 36_665 . . 28_566 ?
O10 N10 O10 C10 83(2) 77_455 . . 28_566 ?
O10 N10 O10 C10 -109.8(14) 57_455 . . 28_566 ?
O10 N10 O10 C10 -106.1(6) 32_656 . . 28_566 ?
O10 N10 O10 C10 111.6(5) 28_566 . . 28_566 ?
O10 N10 O10 C10 106.1(6) 83_466 . . 7_665 ?
O10 N10 O10 C10 109.8(14) 7_665 . . 7_665 ?
O10 N10 O10 C10 152(2) 51_556 . . 7_665 ?
O10 N10 O10 C10 -83(2) 10_656 . . 7_665 ?
O10 N10 O10 C10 -15.3(15) 74_565 . . 7_665 ?
O10 N10 O10 C10 -78.2(8) 54_466 . . 7_665 ?
O10 N10 O10 C10 -145.0(4) 36_665 . . 7_665 ?
O10 N10 O10 C10 -140.4(16) 77_455 . . 7_665 ?
O10 N10 O10 C10 27(2) 57_455 . . 7_665 ?
O10 N10 O10 C10 30.7(11) 32_656 . . 7_665 ?
O10 N10 O10 C10 -111.6(5) 28_566 . . 7_665 ?
O10 N10 C10 O10 20(7) 83_466 . . 57_455 ?
O10 N10 C10 O10 -27(4) 7_665 . . 57_455 ?
O10 N10 C10 O10 -39(4) 51_556 . . 57_455 ?
O10 N10 C10 O10 -147(3) 10_656 . . 57_455 ?
O10 N10 C10 O10 121(10) 74_565 . . 57_455 ?
O10 N10 C10 O10 148(6) 54_466 . . 57_455 ?
O10 N10 C10 O10 160(6) 36_665 . . 57_455 ?
O10 N10 C10 O10 -120(5) 77_455 . . 57_455 ?
O10 N10 C10 O10 60(5) 32_656 . . 57_455 ?
O10 N10 C10 O10 -92(7) 28_566 . . 57_455 ?
O10 N10 C10 O10 101(3) . . . 57_455 ?
O10 N10 C10 O10 -101(3) 83_466 . . 74_565 ?
O10 N10 C10 O10 -148(6) 7_665 . . 74_565 ?
O10 N10 C10 O10 -160(6) 51_556 . . 74_565 ?
O10 N10 C10 O10 92(7) 10_656 . . 74_565 ?
O10 N10 C10 O10 27(4) 54_466 . . 74_565 ?
O10 N10 C10 O10 39(4) 36_665 . . 74_565 ?
O10 N10 C10 O10 120(5) 77_455 . . 74_565 ?
O10 N10 C10 O10 -121(10) 57_455 . . 74_565 ?
O10 N10 C10 O10 -60(5) 32_656 . . 74_565 ?
O10 N10 C10 O10 147(3) 28_566 . . 74_565 ?
O10 N10 C10 O10 -20(7) . . . 74_565 ?
O10 N10 C10 C10 139(2) 83_466 . . 51_556 ?
O10 N10 C10 C10 92.6(7) 7_665 . . 51_556 ?
O10 N10 C10 C10 80.8(15) 51_556 . . 51_556 ?
O10 N10 C10 C10 -27.2(17) 10_656 . . 51_556 ?
O10 N10 C10 C10 -120(5) 74_565 . . 51_556 ?
O10 N10 C10 C10 -92.6(7) 54_466 . . 51_556 ?
O10 N10 C10 C10 -80.8(15) 36_665 . . 51_556 ?
O10 N10 C10 C10 0.000(4) 77_455 . . 51_556 ?
O10 N10 C10 C10 120(5) 57_455 . . 51_556 ?
O10 N10 C10 C10 180.000(3) 32_656 . . 51_556 ?
O10 N10 C10 C10 27.2(17) 28_566 . . 51_556 ?
O10 N10 C10 C10 -139(2) . . . 51_556 ?
O10 N10 C10 C10 -7(2) 83_466 . . 10_656 ?
O10 N10 C10 C10 -53.5(9) 7_665 . . 10_656 ?
O10 N10 C10 C10 -65.4(16) 51_556 . . 10_656 ?
O10 N10 C10 C10 -173.4(19) 10_656 . . 10_656 ?
O10 N10 C10 C10 94(5) 74_565 . . 10_656 ?
O10 N10 C10 C10 121.2(5) 54_466 . . 10_656 ?
O10 N10 C10 C10 133.1(15) 36_665 . . 10_656 ?
O10 N10 C10 C10 -146.2(3) 77_455 . . 10_656 ?
O10 N10 C10 C10 -27(5) 57_455 . . 10_656 ?
O10 N10 C10 C10 33.8(3) 32_656 . . 10_656 ?
O10 N10 C10 C10 -118.9(15) 28_566 . . 10_656 ?
O10 N10 C10 C10 75(3) . . . 10_656 ?
O10 N10 C10 C10 -75(3) 83_466 . . 7_665 ?
O10 N10 C10 C10 -121.2(5) 7_665 . . 7_665 ?
O10 N10 C10 C10 -133.1(15) 51_556 . . 7_665 ?
O10 N10 C10 C10 118.9(14) 10_656 . . 7_665 ?
O10 N10 C10 C10 27(5) 74_565 . . 7_665 ?
O10 N10 C10 C10 53.5(9) 54_466 . . 7_665 ?
O10 N10 C10 C10 65.4(16) 36_665 . . 7_665 ?
O10 N10 C10 C10 146.2(3) 77_455 . . 7_665 ?
O10 N10 C10 C10 -94(5) 57_455 . . 7_665 ?
O10 N10 C10 C10 -33.8(3) 32_656 . . 7_665 ?
O10 N10 C10 C10 173.4(19) 28_566 . . 7_665 ?
O10 N10 C10 C10 7(2) . . . 7_665 ?
O10 N10 C10 O10 -41(2) 83_466 . . 32_656 ?
O10 N10 C10 O10 -87.4(7) 7_665 . . 32_656 ?
O10 N10 C10 O10 -99.2(15) 51_556 . . 32_656 ?
O10 N10 C10 O10 152.8(16) 10_656 . . 32_656 ?
O10 N10 C10 O10 60(5) 74_565 . . 32_656 ?
O10 N10 C10 O10 87.4(7) 54_466 . . 32_656 ?
O10 N10 C10 O10 99.2(15) 36_665 . . 32_656 ?
O10 N10 C10 O10 180.000(9) 77_455 . . 32_656 ?
O10 N10 C10 O10 -60(5) 57_455 . . 32_656 ?
O10 N10 C10 O10 -152.8(17) 28_566 . . 32_656 ?
O10 N10 C10 O10 41(2) . . . 32_656 ?
O10 N10 C10 O10 112.1(7) 83_466 . . 28_566 ?
O10 N10 C10 O10 65(2) 7_665 . . 28_566 ?
O10 N10 C10 O10 54(3) 51_556 . . 28_566 ?
O10 N10 C10 O10 -54(3) 10_656 . . 28_566 ?
O10 N10 C10 O10 -147(3) 74_565 . . 28_566 ?
O10 N10 C10 O10 -119.8(10) 54_466 . . 28_566 ?
O10 N10 C10 O10 -108.0(10) 36_665 . . 28_566 ?
O10 N10 C10 O10 -27.2(17) 77_455 . . 28_566 ?
O10 N10 C10 O10 92(7) 57_455 . . 28_566 ?
O10 N10 C10 O10 152.8(17) 32_656 . . 28_566 ?
O10 N10 C10 O10 -167(4) . . . 28_566 ?
O10 N10 C10 O10 167(4) 83_466 . . 10_656 ?
O10 N10 C10 O10 119.8(10) 7_665 . . 10_656 ?
O10 N10 C10 O10 108.0(10) 51_556 . . 10_656 ?
O10 N10 C10 O10 -92(7) 74_565 . . 10_656 ?
O10 N10 C10 O10 -65(2) 54_466 . . 10_656 ?
O10 N10 C10 O10 -54(3) 36_665 . . 10_656 ?
O10 N10 C10 O10 27.2(17) 77_455 . . 10_656 ?
O10 N10 C10 O10 147(3) 57_455 . . 10_656 ?
O10 N10 C10 O10 -152.8(17) 32_656 . . 10_656 ?
O10 N10 C10 O10 54(3) 28_566 . . 10_656 ?
O10 N10 C10 O10 -112.1(7) . . . 10_656 ?

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
C10 H10B N1 1.05 2.31 3.161(13) 137.5 105_666

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-4

