# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Co_100K
_database_code_depnum_ccdc_archive 'CCDC 1965548'
loop_
_audit_author_name
_audit_author_address
'Bartosz Zarychta'
;Opole University
Poland
;
_audit_update_record             
;
2019-11-13 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 Co K N3, 2(C3 H10 N)'
_chemical_formula_sum            'C12 H20 Co K N8'
_chemical_formula_weight         374.39

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   15.2965(5)
_cell_length_b                   8.4134(2)
_cell_length_c                   13.8289(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.437(4)
_cell_angle_gamma                90
_cell_volume                     1697.93(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    2140
_cell_measurement_theta_min      2.795
_cell_measurement_theta_max      29.351


_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    1.264
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.95735
_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(1)
_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'
_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            5573
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.795
_diffrn_reflns_theta_max         29.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2138
_reflns_number_gt                1985
_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, 2007)'
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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)+(0.0363P)²+1.4972P] 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         2138
_refine_ls_number_parameters     108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.7500 0.2500 0.5000 0.00932(8) Uani 1 2 d S . P . .
K1 K 1.0000 0.28485(5) 0.2500 0.01556(10) Uani 1 2 d S T P . .
N1 N 0.88750(9) 0.24799(15) 0.37891(9) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.83447(9) 0.24975(14) 0.42299(10) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.83368(8) 0.37620(15) 0.59973(10) 0.0145(2) Uani 1 1 d . . . . .
N2 N 0.88519(8) 0.45064(15) 0.66068(10) 0.0246(3) Uani 1 1 d . . . . .
N3 N 0.64880(8) 0.54578(15) 0.39391(10) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.68938(8) 0.43599(15) 0.43278(10) 0.0135(2) Uani 1 1 d . . . . .
N10A N 0.37762(15) 0.3114(3) 0.40302(19) 0.0171(4) Uani 0.5 1 d . . P A 1
H10A H 0.3759 0.3709 0.4557 0.021 Uiso 0.5 1 d R U P A 1
N10B N 0.38401(8) 0.24862(15) 0.34729(10) 0.0139(4) Uani 0.5 1 d . . P A 2
H10B H 0.3855 0.1890 0.2946 0.017 Uiso 0.5 1 d R U P A 2
C10 C 0.45539(8) 0.36538(15) 0.36280(10) 0.0263(3) Uani 1 1 d R . . . .
H10C H 0.4416 0.4719 0.3379 0.039 Uiso 0.5 1 d R U P A 1
H10D H 0.5117 0.3641 0.4137 0.039 Uiso 0.5 1 d R U P A 1
H10E H 0.4590 0.3011 0.3069 0.039 Uiso 0.5 1 d R U P A 1
H10F H 0.5133 0.3165 0.3759 0.039 Uiso 0.5 1 d R U P A 2
H10G H 0.4445 0.4276 0.3013 0.039 Uiso 0.5 1 d R U P A 2
H10H H 0.4533 0.4334 0.4162 0.039 Uiso 0.5 1 d R U P A 2
C11 C 0.39877(12) 0.1506(2) 0.44438(15) 0.0412(5) Uani 1 1 d . . . . .
H11C H 0.3517 0.1101 0.4704 0.062 Uiso 0.5 1 d R U P A 1
H11D H 0.4034 0.0866 0.3894 0.062 Uiso 0.5 1 d R U P A 1
H11E H 0.4560 0.1496 0.4962 0.062 Uiso 0.5 1 d R U P A 1
H11F H 0.4586 0.1054 0.4576 0.062 Uiso 0.5 1 d R U P A 2
H11G H 0.3956 0.2112 0.5012 0.062 Uiso 0.5 1 d R U P A 2
H11H H 0.3539 0.0687 0.4323 0.062 Uiso 0.5 1 d R U P A 2
C12 C 0.29102(9) 0.32336(19) 0.32489(12) 0.0236(3) Uani 1 1 d . . . . .
H12C H 0.2433 0.2856 0.3508 0.035 Uiso 0.5 1 d R U P A 1
H12D H 0.2797 0.4309 0.3055 0.035 Uiso 0.5 1 d R U P A 1
H12E H 0.2924 0.2622 0.2675 0.035 Uiso 0.5 1 d R U P A 1
H12F H 0.2809 0.3890 0.2668 0.035 Uiso 0.5 1 d R U P A 2
H12G H 0.2455 0.2426 0.3121 0.035 Uiso 0.5 1 d R U P A 2
H12H H 0.2871 0.3850 0.3811 0.035 Uiso 0.5 1 d R U P A 2


_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 1.8999(13) . ?
Co1 C2 1.9000(13) 7_656 ?
Co1 C1 1.9049(14) 7_656 ?
Co1 C1 1.9049(14) . ?
Co1 C3 1.9121(13) 7_656 ?
Co1 C3 1.9121(13) . ?
K1 N1 2.8415(12) 2_755 ?
K1 N1 2.8415(12) . ?
K1 N2 2.8745(13) 5_766 ?
K1 N2 2.8745(13) 6_565 ?
K1 N3 3.2361(12) 4_645 ?
K1 N3 3.2361(12) 3_545 ?
N1 C1 1.1515(18) . ?
C2 N2 1.1513(18) . ?
N2 K1 2.8745(13) 5_766 ?
N3 C3 1.1521(18) . ?
N3 K1 3.2361(12) 3_455 ?
N10A C12 1.440(3) . ?
N10A C11 1.467(3) . ?
N10A C10 1.526(3) . ?
N10A H10A 0.8911 . ?
N10B C10 1.4363 . ?
N10B C12 1.5001(19) . ?
N10B C11 1.534(2) . ?
N10B H10B 0.8910 . ?
C10 H10C 0.9605 . ?
C10 H10D 0.9347 . ?
C10 H10E 0.9585 . ?
C10 H10F 0.9442 . ?
C10 H10G 0.9695 . ?
C10 H10H 0.9425 . ?
C11 H11C 0.9586 . ?
C11 H11D 0.9509 . ?
C11 H11E 0.9512 . ?
C11 H11F 0.9558 . ?
C11 H11G 0.9509 . ?
C11 H11H 0.9507 . ?
C12 H12C 0.9590 . ?
C12 H12D 0.9449 . ?
C12 H12E 0.9508 . ?
C12 H12F 0.9487 . ?
C12 H12G 0.9507 . ?
C12 H12H 0.9508 . ?

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 C2 180.0 . 7_656 ?
C2 Co1 C1 90.91(5) . 7_656 ?
C2 Co1 C1 89.09(6) 7_656 7_656 ?
C2 Co1 C1 89.09(6) . . ?
C2 Co1 C1 90.91(5) 7_656 . ?
C1 Co1 C1 180.0 7_656 . ?
C2 Co1 C3 88.93(5) . 7_656 ?
C2 Co1 C3 91.07(5) 7_656 7_656 ?
C1 Co1 C3 92.32(5) 7_656 7_656 ?
C1 Co1 C3 87.68(5) . 7_656 ?
C2 Co1 C3 91.07(5) . . ?
C2 Co1 C3 88.93(5) 7_656 . ?
C1 Co1 C3 87.68(5) 7_656 . ?
C1 Co1 C3 92.32(5) . . ?
C3 Co1 C3 180.00(7) 7_656 . ?
N1 K1 N1 167.47(5) 2_755 . ?
N1 K1 N2 86.97(4) 2_755 5_766 ?
N1 K1 N2 102.82(4) . 5_766 ?
N1 K1 N2 102.82(4) 2_755 6_565 ?
N1 K1 N2 86.97(4) . 6_565 ?
N2 K1 N2 78.53(5) 5_766 6_565 ?
N1 K1 N3 89.59(3) 2_755 4_645 ?
N1 K1 N3 82.61(3) . 4_645 ?
N2 K1 N3 166.42(4) 5_766 4_645 ?
N2 K1 N3 89.45(3) 6_565 4_645 ?
N1 K1 N3 82.61(3) 2_755 3_545 ?
N1 K1 N3 89.59(3) . 3_545 ?
N2 K1 N3 89.45(3) 5_766 3_545 ?
N2 K1 N3 166.42(4) 6_565 3_545 ?
N3 K1 N3 103.14(5) 4_645 3_545 ?
C1 N1 K1 170.32(11) . . ?
N1 C1 Co1 177.98(12) . . ?
N2 C2 Co1 178.95(13) . . ?
C2 N2 K1 158.71(12) . 5_766 ?
C3 N3 K1 165.13(10) . 3_455 ?
N3 C3 Co1 176.29(12) . . ?
C12 N10A C11 113.76(18) . . ?
C12 N10A C10 110.36(18) . . ?
C11 N10A C10 108.17(17) . . ?
C12 N10A H10A 109.2 . . ?
C11 N10A H10A 104.9 . . ?
C10 N10A H10A 110.3 . . ?
C10 N10B C12 112.05(8) . . ?
C10 N10B C11 109.34(8) . . ?
C12 N10B C11 106.74(13) . . ?
C10 N10B H10B 107.6 . . ?
C12 N10B H10B 108.8 . . ?
C11 N10B H10B 112.3 . . ?
N10A C10 H10C 107.2 . . ?
N10A C10 H10D 111.4 . . ?
H10C C10 H10D 109.6 . . ?
N10A C10 H10E 111.5 . . ?
H10C C10 H10E 107.3 . . ?
H10D C10 H10E 109.8 . . ?
N10B C10 H10F 111.0 . . ?
N10B C10 H10G 108.3 . . ?
H10F C10 H10G 108.0 . . ?
N10B C10 H10H 109.3 . . ?
H10F C10 H10H 111.4 . . ?
H10G C10 H10H 108.8 . . ?
N10A C11 H11C 111.8 . . ?
N10A C11 H11D 105.7 . . ?
H11C C11 H11D 110.1 . . ?
N10A C11 H11E 110.3 . . ?
H11C C11 H11E 109.8 . . ?
H11D C11 H11E 109.0 . . ?
N10B C11 H11F 105.2 . . ?
N10B C11 H11G 113.9 . . ?
H11F C11 H11G 109.8 . . ?
N10B C11 H11H 109.0 . . ?
H11F C11 H11H 110.2 . . ?
H11G C11 H11H 108.7 . . ?
N10A C12 H12C 109.2 . . ?
N10A C12 H12D 109.2 . . ?
H12C C12 H12D 109.2 . . ?
N10A C12 H12E 110.0 . . ?
H12C C12 H12E 110.0 . . ?
H12D C12 H12E 109.2 . . ?
N10B C12 H12F 108.8 . . ?
N10B C12 H12G 109.6 . . ?
H12F C12 H12G 109.5 . . ?
N10B C12 H12H 110.3 . . ?
H12F C12 H12H 109.9 . . ?
H12G C12 H12H 108.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N10A H10A N3 0.89 2.33 3.190(3) 162.0 5_666
C10 H10C N1 0.96 2.59 3.4102(18) 144.1 3_455
C10 H10D N3 0.93 2.68 3.2370(17) 119.3 .
C11 H11E N1 0.95 2.64 3.550(2) 160.0 7_656
C12 H12C N3 0.96 2.65 3.5132(19) 149.7 3_445


_refine_diff_density_max         0.598
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.058

_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_Co_360K
_database_code_depnum_ccdc_archive 'CCDC 1965549'
loop_
_audit_author_name
_audit_author_address
'Bartosz Zarychta'
;Opole University
Poland
;
_audit_update_record             
;
2019-11-13 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 Co K N3, 2(C3 H10 N)'
_chemical_formula_sum            'C24 H40 Co2 K2 N16'
_chemical_formula_weight         748.78

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'

_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                   12.0813(2)
_cell_length_b                   12.0813(2)
_cell_length_c                   12.0813(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1763.36(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    360.0(1)
_cell_measurement_reflns_used    160
_cell_measurement_theta_min      2.920
_cell_measurement_theta_max      29.253

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    1.218
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.79647
_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      360.0(1)
_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'
_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            3564
_diffrn_reflns_av_unetI/netI     0.0054
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.920
_diffrn_reflns_theta_max         29.253
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             160
_reflns_number_gt                134
_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, 2007)'
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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)+(0.0547P)²+1.1072P] 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         160
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_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 0.5000 0.5000 0.0634(6) Uani 1 48 d S T P . .
K1 K 0.5000 0.5000 1.0000 0.0820(8) Uani 1 48 d S T P . .
N1 N 0.5000 0.5000 0.7513(4) 0.140(3) Uani 1 8 d S T P . .
C1 C 0.5000 0.5000 0.6570(5) 0.0900(15) Uani 1 8 d S T P . .
N10 N 0.2500 0.7500 0.7500 0.201(11) Uani 1 24 d S T P . .
H10 H 0.3142 0.7627 0.7166 0.241 Uiso 0.0417 1 d R U P . .
C10 C 0.1712(9) 0.7346(8) 0.6712(9) 0.166(10) Uani 0.25 2 d S T P . .
H10C H 0.1703 0.7961 0.6227 0.249 Uiso 0.125 1 d R U P . .
H10D H 0.1873 0.6695 0.6307 0.249 Uiso 0.125 1 d R U P . .
H10E H 0.1011 0.7273 0.7056 0.249 Uiso 0.125 1 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 1.897(6) 105_666 ?
Co1 C1 1.897(6) 9 ?
Co1 C1 1.897(6) 97_666 ?
Co1 C1 1.897(6) 5 ?
Co1 C1 1.897(6) 101_666 ?
Co1 C1 1.897(6) . ?
K1 N1 3.004(5) . ?
K1 N1 3.004(5) 129_666 ?
K1 N1 3.004(5) 97_667 ?
K1 N1 3.004(5) 53_455 ?
K1 N1 3.004(5) 149_666 ?
K1 N1 3.004(5) 33_545 ?
N1 C1 1.139(6) . ?
N10 C10 1.360(15) 57_455 ?
N10 C10 1.360(15) 77_455 ?
N10 C10 1.360(15) 83_466 ?
N10 C10 1.360(15) 51_556 ?
N10 C10 1.360(15) 7_665 ?
N10 C10 1.360(15) 36_665 ?
N10 C10 1.360(15) 28_566 ?
N10 C10 1.360(15) 74_565 ?
N10 C10 1.360(15) 10_656 ?
N10 C10 1.360(15) 54_466 ?
N10 C10 1.360(15) 32_656 ?
N10 C10 1.360(15) . ?
N10 H10 0.8878 . ?
C10 C10 1.08(2) 57_455 ?
C10 C10 1.08(2) 77_455 ?
C10 C10 1.611(19) 36_665 ?
C10 C10 1.611(19) 54_466 ?
C10 C10 1.94(2) 74_565 ?
C10 C10 1.94(2) 28_566 ?
C10 H10C 0.9460 . ?
C10 H10D 0.9462 . ?
C10 H10E 0.9475 . ?

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 180.0 105_666 9 ?
C1 Co1 C1 90.0 105_666 97_666 ?
C1 Co1 C1 90.0 9 97_666 ?
C1 Co1 C1 90.0 105_666 5 ?
C1 Co1 C1 90.000(2) 9 5 ?
C1 Co1 C1 90.0 97_666 5 ?
C1 Co1 C1 90.000(1) 105_666 101_666 ?
C1 Co1 C1 90.0 9 101_666 ?
C1 Co1 C1 90.000(1) 97_666 101_666 ?
C1 Co1 C1 180.0 5 101_666 ?
C1 Co1 C1 90.0 105_666 . ?
C1 Co1 C1 90.0 9 . ?
C1 Co1 C1 180.0 97_666 . ?
C1 Co1 C1 90.0 5 . ?
C1 Co1 C1 90.000(1) 101_666 . ?
N1 K1 N1 90.0 . 129_666 ?
N1 K1 N1 180.0 . 97_667 ?
N1 K1 N1 90.0 129_666 97_667 ?
N1 K1 N1 90.000(1) . 53_455 ?
N1 K1 N1 90.0 129_666 53_455 ?
N1 K1 N1 90.0 97_667 53_455 ?
N1 K1 N1 90.0 . 149_666 ?
N1 K1 N1 90.000(1) 129_666 149_666 ?
N1 K1 N1 90.000(1) 97_667 149_666 ?
N1 K1 N1 180.0 53_455 149_666 ?
N1 K1 N1 90.000(1) . 33_545 ?
N1 K1 N1 180.0 129_666 33_545 ?
N1 K1 N1 90.0 97_667 33_545 ?
N1 K1 N1 90.000(1) 53_455 33_545 ?
N1 K1 N1 90.0 149_666 33_545 ?
C1 N1 K1 180.0 . . ?
N1 C1 Co1 180.0 . . ?
C10 N10 C10 46.9(7) 57_455 77_455 ?
C10 N10 C10 164.2(8) 57_455 83_466 ?
C10 N10 C10 119.38(7) 77_455 83_466 ?
C10 N10 C10 119.38(6) 57_455 51_556 ?
C10 N10 C10 119.38(6) 77_455 51_556 ?
C10 N10 C10 72.6(6) 83_466 51_556 ?
C10 N10 C10 119.38(6) 57_455 7_665 ?
C10 N10 C10 164.2(8) 77_455 7_665 ?
C10 N10 C10 72.6(6) 83_466 7_665 ?
C10 N10 C10 72.6(6) 51_556 7_665 ?
C10 N10 C10 91.08(11) 57_455 36_665 ?
C10 N10 C10 119.38(6) 77_455 36_665 ?
C10 N10 C10 91.08(11) 83_466 36_665 ?
C10 N10 C10 119.38(7) 51_556 36_665 ?
C10 N10 C10 46.9(7) 7_665 36_665 ?
C10 N10 C10 119.38(6) 57_455 28_566 ?
C10 N10 C10 72.6(6) 77_455 28_566 ?
C10 N10 C10 46.9(7) 83_466 28_566 ?
C10 N10 C10 91.08(11) 51_556 28_566 ?
C10 N10 C10 119.38(6) 7_665 28_566 ?
C10 N10 C10 119.38(6) 36_665 28_566 ?
C10 N10 C10 72.6(6) 57_455 74_565 ?
C10 N10 C10 119.38(6) 77_455 74_565 ?
C10 N10 C10 119.38(6) 83_466 74_565 ?
C10 N10 C10 91.08(11) 51_556 74_565 ?
C10 N10 C10 46.9(7) 7_665 74_565 ?
C10 N10 C10 46.9(7) 36_665 74_565 ?
C10 N10 C10 164.2(8) 28_566 74_565 ?
C10 N10 C10 91.08(11) 57_455 10_656 ?
C10 N10 C10 72.6(6) 77_455 10_656 ?
C10 N10 C10 91.08(11) 83_466 10_656 ?
C10 N10 C10 46.9(7) 51_556 10_656 ?
C10 N10 C10 119.38(7) 7_665 10_656 ?
C10 N10 C10 164.2(8) 36_665 10_656 ?
C10 N10 C10 72.6(6) 28_566 10_656 ?
C10 N10 C10 119.38(7) 74_565 10_656 ?
C10 N10 C10 119.38(6) 57_455 54_466 ?
C10 N10 C10 91.08(11) 77_455 54_466 ?
C10 N10 C10 46.9(7) 83_466 54_466 ?
C10 N10 C10 119.38(6) 51_556 54_466 ?
C10 N10 C10 91.08(11) 7_665 54_466 ?
C10 N10 C10 72.6(6) 36_665 54_466 ?
C10 N10 C10 46.9(7) 28_566 54_466 ?
C10 N10 C10 119.38(6) 74_565 54_466 ?
C10 N10 C10 119.38(6) 10_656 54_466 ?
C10 N10 C10 72.6(6) 57_455 32_656 ?
C10 N10 C10 91.08(11) 77_455 32_656 ?
C10 N10 C10 119.38(6) 83_466 32_656 ?
C10 N10 C10 46.9(7) 51_556 32_656 ?
C10 N10 C10 91.08(11) 7_665 32_656 ?
C10 N10 C10 119.38(6) 36_665 32_656 ?
C10 N10 C10 119.38(6) 28_566 32_656 ?
C10 N10 C10 72.6(6) 74_565 32_656 ?
C10 N10 C10 46.9(7) 10_656 32_656 ?
C10 N10 C10 164.2(8) 54_466 32_656 ?
C10 N10 C10 46.9(7) 57_455 . ?
C10 N10 C10 46.9(7) 77_455 . ?
C10 N10 C10 119.38(6) 83_466 . ?
C10 N10 C10 164.2(8) 51_556 . ?
C10 N10 C10 119.38(6) 7_665 . ?
C10 N10 C10 72.6(6) 36_665 . ?
C10 N10 C10 91.08(12) 28_566 . ?
C10 N10 C10 91.08(11) 74_565 . ?
C10 N10 C10 119.38(6) 10_656 . ?
C10 N10 C10 72.6(6) 54_466 . ?
C10 N10 C10 119.38(6) 32_656 . ?
C10 N10 H10 85.6 57_455 . ?
C10 N10 H10 132.1 77_455 . ?
C10 N10 H10 108.5 83_466 . ?
C10 N10 H10 74.3 51_556 . ?
C10 N10 H10 37.3 7_665 . ?
C10 N10 H10 56.0 36_665 . ?
C10 N10 H10 155.0 28_566 . ?
C10 N10 H10 17.5 74_565 . ?
C10 N10 H10 108.6 10_656 . ?
C10 N10 H10 123.6 54_466 . ?
C10 N10 H10 64.6 32_656 . ?
C10 N10 H10 108.5 . . ?
C10 C10 C10 60.000(2) 57_455 77_455 ?
C10 C10 N10 66.5(3) 57_455 . ?
C10 C10 N10 66.5(3) 77_455 . ?
C10 C10 C10 89.998(15) 57_455 36_665 ?
C10 C10 C10 119.997(13) 77_455 36_665 ?
N10 C10 C10 53.7(3) . 36_665 ?
C10 C10 C10 119.997(10) 57_455 54_466 ?
C10 C10 C10 89.998(5) 77_455 54_466 ?
N10 C10 C10 53.7(3) . 54_466 ?
C10 C10 C10 59.998(2) 36_665 54_466 ?
C10 C10 C10 56.1(6) 57_455 74_565 ?
C10 C10 C10 97.8(4) 77_455 74_565 ?
N10 C10 C10 44.46(6) . 74_565 ?
C10 C10 C10 33.9(6) 36_665 74_565 ?
C10 C10 C10 82.2(4) 54_466 74_565 ?
C10 C10 C10 97.8(4) 57_455 28_566 ?
C10 C10 C10 56.1(6) 77_455 28_566 ?
N10 C10 C10 44.46(6) . 28_566 ?
C10 C10 C10 82.2(4) 36_665 28_566 ?
C10 C10 C10 33.9(6) 54_466 28_566 ?
C10 C10 C10 87.9(2) 74_565 28_566 ?
C10 C10 H10C 124.3 57_455 . ?
C10 C10 H10C 173.2 77_455 . ?
N10 C10 H10C 109.5 . . ?
C10 C10 H10C 56.8 36_665 . ?
C10 C10 H10C 83.2 54_466 . ?
C10 C10 H10C 82.0 74_565 . ?
C10 C10 H10C 117.1 28_566 . ?
C10 C10 H10D 42.8 57_455 . ?
C10 C10 H10D 77.2 77_455 . ?
N10 C10 H10D 109.4 . . ?
C10 C10 H10D 116.2 36_665 . ?
C10 C10 H10D 162.4 54_466 . ?
C10 C10 H10D 87.6 74_565 . ?
C10 C10 H10D 131.8 28_566 . ?
H10C C10 H10D 109.6 . . ?
C10 C10 H10E 124.5 57_455 . ?
C10 C10 H10E 67.9 77_455 . ?
N10 C10 H10E 109.4 . . ?
C10 C10 H10E 134.3 36_665 . ?
C10 C10 H10E 75.9 54_466 . ?
C10 C10 H10E 153.5 74_565 . ?
C10 C10 H10E 65.7 28_566 . ?
H10C C10 H10E 109.5 . . ?
H10D C10 H10E 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 C10 C10 -66.06(19) 77_455 . . 57_455 ?
C10 N10 C10 C10 -170.2(5) 83_466 . . 57_455 ?
C10 N10 C10 C10 -33.03(9) 51_556 . . 57_455 ?
C10 N10 C10 C10 104.1(3) 7_665 . . 57_455 ?
C10 N10 C10 C10 108.61(9) 36_665 . . 57_455 ?
C10 N10 C10 C10 -130.8(3) 28_566 . . 57_455 ?
C10 N10 C10 C10 64.8(5) 74_565 . . 57_455 ?
C10 N10 C10 C10 -60.2(5) 10_656 . . 57_455 ?
C10 N10 C10 C10 -174.7(3) 54_466 . . 57_455 ?
C10 N10 C10 C10 -5.8(3) 32_656 . . 57_455 ?
C10 N10 C10 C10 66.06(19) 57_455 . . 77_455 ?
C10 N10 C10 C10 -104.1(3) 83_466 . . 77_455 ?
C10 N10 C10 C10 33.03(9) 51_556 . . 77_455 ?
C10 N10 C10 C10 170.2(5) 7_665 . . 77_455 ?
C10 N10 C10 C10 174.7(3) 36_665 . . 77_455 ?
C10 N10 C10 C10 -64.8(5) 28_566 . . 77_455 ?
C10 N10 C10 C10 130.8(3) 74_565 . . 77_455 ?
C10 N10 C10 C10 5.8(3) 10_656 . . 77_455 ?
C10 N10 C10 C10 -108.61(9) 54_466 . . 77_455 ?
C10 N10 C10 C10 60.2(5) 32_656 . . 77_455 ?
C10 N10 C10 C10 -108.61(9) 57_455 . . 36_665 ?
C10 N10 C10 C10 -174.7(3) 77_455 . . 36_665 ?
C10 N10 C10 C10 81.2(6) 83_466 . . 36_665 ?
C10 N10 C10 C10 -141.64(18) 51_556 . . 36_665 ?
C10 N10 C10 C10 -4.46(18) 7_665 . . 36_665 ?
C10 N10 C10 C10 120.5(2) 28_566 . . 36_665 ?
C10 N10 C10 C10 -43.8(6) 74_565 . . 36_665 ?
C10 N10 C10 C10 -168.8(6) 10_656 . . 36_665 ?
C10 N10 C10 C10 76.7(4) 54_466 . . 36_665 ?
C10 N10 C10 C10 -114.4(2) 32_656 . . 36_665 ?
C10 N10 C10 C10 174.7(3) 57_455 . . 54_466 ?
C10 N10 C10 C10 108.61(9) 77_455 . . 54_466 ?
C10 N10 C10 C10 4.47(18) 83_466 . . 54_466 ?
C10 N10 C10 C10 141.64(18) 51_556 . . 54_466 ?
C10 N10 C10 C10 -81.2(6) 7_665 . . 54_466 ?
C10 N10 C10 C10 -76.7(4) 36_665 . . 54_466 ?
C10 N10 C10 C10 43.8(6) 28_566 . . 54_466 ?
C10 N10 C10 C10 -120.5(2) 74_565 . . 54_466 ?
C10 N10 C10 C10 114.4(2) 10_656 . . 54_466 ?
C10 N10 C10 C10 168.8(6) 32_656 . . 54_466 ?
C10 N10 C10 C10 -64.8(5) 57_455 . . 74_565 ?
C10 N10 C10 C10 -130.8(3) 77_455 . . 74_565 ?
C10 N10 C10 C10 125.01(3) 83_466 . . 74_565 ?
C10 N10 C10 C10 -97.8(4) 51_556 . . 74_565 ?
C10 N10 C10 C10 39.4(8) 7_665 . . 74_565 ?
C10 N10 C10 C10 43.8(6) 36_665 . . 74_565 ?
C10 N10 C10 C10 164.4(8) 28_566 . . 74_565 ?
C10 N10 C10 C10 -125.01(3) 10_656 . . 74_565 ?
C10 N10 C10 C10 120.5(2) 54_466 . . 74_565 ?
C10 N10 C10 C10 -70.6(8) 32_656 . . 74_565 ?
C10 N10 C10 C10 130.8(3) 57_455 . . 28_566 ?
C10 N10 C10 C10 64.8(5) 77_455 . . 28_566 ?
C10 N10 C10 C10 -39.4(8) 83_466 . . 28_566 ?
C10 N10 C10 C10 97.8(4) 51_556 . . 28_566 ?
C10 N10 C10 C10 -125.01(3) 7_665 . . 28_566 ?
C10 N10 C10 C10 -120.5(2) 36_665 . . 28_566 ?
C10 N10 C10 C10 -164.4(8) 74_565 . . 28_566 ?
C10 N10 C10 C10 70.6(8) 10_656 . . 28_566 ?
C10 N10 C10 C10 -43.8(6) 54_466 . . 28_566 ?
C10 N10 C10 C10 125.01(3) 32_656 . . 28_566 ?

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 H10D N1 0.95 2.69 3.631(8) 173.1 101_666

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.035

_shelxl_version_number           2013-4

