# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_qk
_audit_block_doi                 10.5517/ccdc.csd.cc1lr9qc
_database_code_depnum_ccdc_archive 'CCDC 1482163'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-09-15 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         'C6 Co K N6, 6(C N0.33), 16(H)'
_chemical_formula_sum            'C12 H16 Co K N8'
_chemical_formula_weight         370.36

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

_cell_length_a                   11.7590(7)
_cell_length_b                   11.7590(7)
_cell_length_c                   11.7590(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1626.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    875
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.320
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2781
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.000
_diffrn_reflns_theta_max         27.662
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             129
_reflns_number_gt                119
_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       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'

_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)+(0.06P)²+1.22P] 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         129
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.0000 0.0000 0.0000 0.0302(4) Uani 1 48 d S T P . .
K1 K 0.0000 0.5000 0.0000 0.0361(5) Uani 1 48 d S T P . .
N1 N 0.0000 0.2565(2) 0.0000 0.0373(9) Uani 1 8 d S T P . .
C1 C 0.0000 0.1600(3) 0.0000 0.0347(8) Uani 1 8 d S T P . .
C2 C 0.6894(3) 0.6894(3) 0.1894(3) 0.0362(13) Uani 0.25 6 d S T P . .
H2A H 0.6994 0.6138 0.1583 0.043 Uiso 0.0417 1 d R U P . .
H2B H 0.6186 0.7189 0.1583 0.043 Uiso 0.0417 1 d R U P . .
N2 N 0.6894(3) 0.6894(3) 0.1894(3) 0.0362(13) Uani 0.25 6 d S T P . .
H2C H 0.6994 0.6138 0.1583 0.043 Uiso 0.0417 1 d R U P . .
H2D H 0.6186 0.7189 0.1583 0.043 Uiso 0.0417 1 d R U P . .
C3 C 0.6894(4) 0.6894(4) 0.3106(4) 0.0375(14) Uani 0.5 6 d S T P . .
H3A H 0.6186 0.7189 0.3374 0.045 Uiso 0.0833 1 d R U P . .
H3B H 0.6994 0.6138 0.3374 0.045 Uiso 0.0833 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 1.881(4) . ?
Co1 C1 1.881(4) 101 ?
Co1 C1 1.881(4) 97 ?
Co1 C1 1.881(4) 2 ?
Co1 C1 1.881(4) 98 ?
Co1 C1 1.881(4) 5 ?
K1 N1 2.863(3) . ?
K1 N1 2.863(3) 125 ?
K1 N1 2.863(3) 97_565 ?
K1 N1 2.863(3) 74 ?
K1 N1 2.863(3) 170_455 ?
K1 N1 2.863(3) 29_554 ?
N1 C1 1.135(4) . ?
C2 C3 1.426(7) 148_655 ?
C2 C3 1.426(7) 122_565 ?
C2 C3 1.426(7) . ?
C2 C2 2.017(11) 75_665 ?
C2 C2 2.017(11) 148_655 ?
C2 C2 2.017(11) 122_565 ?
C2 H2A 0.9679 . ?
C2 H2B 0.9725 . ?
C2 H2C 0.9679 . ?
C2 H2D 0.9725 . ?
C3 N2 1.426(7) 148_655 ?
C3 N2 1.426(7) 122_565 ?
C3 C2 1.426(7) 148_655 ?
C3 C2 1.426(7) 122_565 ?
C3 C3 2.017(12) 75_665 ?
C3 C3 2.017(12) 148_655 ?
C3 C3 2.017(12) 122_565 ?
C3 H3A 0.9549 . ?
C3 H3B 0.9500 . ?

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 . 101 ?
C1 Co1 C1 180.0 . 97 ?
C1 Co1 C1 90.0 101 97 ?
C1 Co1 C1 90.0 . 2 ?
C1 Co1 C1 90.0 101 2 ?
C1 Co1 C1 90.0 97 2 ?
C1 Co1 C1 90.0 . 98 ?
C1 Co1 C1 90.0 101 98 ?
C1 Co1 C1 90.0 97 98 ?
C1 Co1 C1 180.0 2 98 ?
C1 Co1 C1 90.0 . 5 ?
C1 Co1 C1 180.0 101 5 ?
C1 Co1 C1 90.0 97 5 ?
C1 Co1 C1 90.0 2 5 ?
C1 Co1 C1 90.0 98 5 ?
N1 K1 N1 90.0 . 125 ?
N1 K1 N1 180.0 . 97_565 ?
N1 K1 N1 90.0 125 97_565 ?
N1 K1 N1 90.0 . 74 ?
N1 K1 N1 90.0 125 74 ?
N1 K1 N1 90.0 97_565 74 ?
N1 K1 N1 90.0 . 170_455 ?
N1 K1 N1 90.0 125 170_455 ?
N1 K1 N1 90.0 97_565 170_455 ?
N1 K1 N1 180.0 74 170_455 ?
N1 K1 N1 90.0 . 29_554 ?
N1 K1 N1 180.0 125 29_554 ?
N1 K1 N1 90.0 97_565 29_554 ?
N1 K1 N1 90.0 74 29_554 ?
N1 K1 N1 90.0 170_455 29_554 ?
C1 N1 K1 180.0 . . ?
N1 C1 Co1 180.0 . . ?
C3 C2 C3 90.0(4) 148_655 122_565 ?
C3 C2 C3 90.0(4) 148_655 . ?
C3 C2 C3 90.0(4) 122_565 . ?
C3 C2 C2 45.00(18) 148_655 75_665 ?
C3 C2 C2 45.00(18) 122_565 75_665 ?
C3 C2 C2 90.0(3) . 75_665 ?
C3 C2 C2 45.00(18) 148_655 148_655 ?
C3 C2 C2 90.0(3) 122_565 148_655 ?
C3 C2 C2 45.00(18) . 148_655 ?
C2 C2 C2 59.999(1) 75_665 148_655 ?
C3 C2 C2 90.0(3) 148_655 122_565 ?
C3 C2 C2 45.00(18) 122_565 122_565 ?
C3 C2 C2 45.00(18) . 122_565 ?
C2 C2 C2 59.999(1) 75_665 122_565 ?
C2 C2 C2 60.0 148_655 122_565 ?
C3 C2 H2A 83.0 148_655 . ?
C3 C2 H2A 156.7 122_565 . ?
C3 C2 H2A 112.1 . . ?
C2 C2 H2A 124.3 75_665 . ?
C2 C2 H2A 100.4 148_655 . ?
C2 C2 H2A 156.3 122_565 . ?
C3 C2 H2B 148.8 148_655 . ?
C3 C2 H2B 69.0 122_565 . ?
C3 C2 H2B 112.0 . . ?
C2 C2 H2B 110.6 75_665 . ?
C2 C2 H2B 150.5 148_655 . ?
C2 C2 H2B 90.7 122_565 . ?
H2A C2 H2B 106.9 . . ?
C3 C2 H2C 83.0 148_655 . ?
C3 C2 H2C 156.7 122_565 . ?
C3 C2 H2C 112.1 . . ?
C2 C2 H2C 124.3 75_665 . ?
C2 C2 H2C 100.4 148_655 . ?
C2 C2 H2C 156.3 122_565 . ?
H2A C2 H2C 0.0 . . ?
H2B C2 H2C 106.9 . . ?
C3 C2 H2D 148.8 148_655 . ?
C3 C2 H2D 69.0 122_565 . ?
C3 C2 H2D 112.0 . . ?
C2 C2 H2D 110.6 75_665 . ?
C2 C2 H2D 150.5 148_655 . ?
C2 C2 H2D 90.7 122_565 . ?
H2A C2 H2D 106.9 . . ?
H2B C2 H2D 0.0 . . ?
H2C C2 H2D 106.9 . . ?
N2 C3 N2 90.0(4) 148_655 122_565 ?
N2 C3 C2 0.0 148_655 148_655 ?
N2 C3 C2 90.0 122_565 148_655 ?
N2 C3 C2 90.0 148_655 122_565 ?
N2 C3 C2 0.0 122_565 122_565 ?
C2 C3 C2 90.0(4) 148_655 122_565 ?
N2 C3 C2 90.0 148_655 . ?
N2 C3 C2 90.0 122_565 . ?
C2 C3 C2 90.0(4) 148_655 . ?
C2 C3 C2 90.0(4) 122_565 . ?
N2 C3 C3 45.00(18) 148_655 75_665 ?
N2 C3 C3 45.00(18) 122_565 75_665 ?
C2 C3 C3 45.00(18) 148_655 75_665 ?
C2 C3 C3 45.00(18) 122_565 75_665 ?
C2 C3 C3 90.0(3) . 75_665 ?
N2 C3 C3 45.00(18) 148_655 148_655 ?
N2 C3 C3 90.0(3) 122_565 148_655 ?
C2 C3 C3 45.00(18) 148_655 148_655 ?
C2 C3 C3 90.0(3) 122_565 148_655 ?
C2 C3 C3 45.00(18) . 148_655 ?
C3 C3 C3 59.999(1) 75_665 148_655 ?
N2 C3 C3 90.0(3) 148_655 122_565 ?
N2 C3 C3 45.00(18) 122_565 122_565 ?
C2 C3 C3 90.0(3) 148_655 122_565 ?
C2 C3 C3 45.00(18) 122_565 122_565 ?
C2 C3 C3 45.00(18) . 122_565 ?
C3 C3 C3 59.999(1) 75_665 122_565 ?
C3 C3 C3 60.0 148_655 122_565 ?
N2 C3 H3A 150.6 148_655 . ?
N2 C3 H3A 68.6 122_565 . ?
C2 C3 H3A 150.6 148_655 . ?
C2 C3 H3A 68.6 122_565 . ?
C2 C3 H3A 109.2 . . ?
C3 C3 H3A 111.0 75_665 . ?
C3 C3 H3A 148.1 148_655 . ?
C3 C3 H3A 88.6 122_565 . ?
N2 C3 H3B 82.9 148_655 . ?
N2 C3 H3B 159.3 122_565 . ?
C2 C3 H3B 82.9 148_655 . ?
C2 C3 H3B 159.3 122_565 . ?
C2 C3 H3B 109.3 . . ?
C3 C3 H3B 125.0 75_665 . ?
C3 C3 H3B 98.4 148_655 . ?
C3 C3 H3B 153.6 122_565 . ?
H3A C3 H3B 109.9 . . ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_293-20160124
_audit_block_doi                 10.5517/ccdc.csd.cc1lrd4w
_database_code_depnum_ccdc_archive 'CCDC 1482238'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-09-15 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         'C6 Co K N6, 2(C3 H8 N)'
_chemical_formula_sum            'C12 H16 Co K N8'
_chemical_formula_weight         370.36

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           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'

_cell_length_a                   11.8233(15)
_cell_length_b                   11.8233(15)
_cell_length_c                   11.8233(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1652.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3518
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.17

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.298
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10420
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.436
_diffrn_reflns_theta_max         27.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             427
_reflns_number_gt                294
_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       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'

_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)+(0.06P)²+1.44P] 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         427
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
C1 C 0.5000 0.8406(6) 0.5000 0.0435(15) Uani 1 8 d S T P . .
C2 C 0.5000 1.0000 0.3368(4) 0.0393(10) Uani 1 4 d S T P . .
C3 C 0.1629(6) 1.0000 0.0000 0.0435(14) Uani 1 8 d S T P . .
C4 C 0.2361(11) 0.8042(12) 0.3310(11) 0.048 Uani 0.1667 1 d . . P . .
H4A H 0.1764 0.7977 0.3864 0.057 Uiso 0.1667 1 d R U P . .
H4B H 0.2844 0.8677 0.3484 0.057 Uiso 0.1667 1 d R U P . .
C5 C 0.1959(2) 0.8041(2) 0.1959(2) 0.0405(11) Uani 1 6 d S T P . .
H5A H 0.2238 0.8658 0.1505 0.049 Uiso 0.1667 1 d R U P . .
H5B H 0.1151 0.7954 0.1888 0.049 Uiso 0.1667 1 d R U P . .
C6 C 0.2663(11) 0.6944(13) 0.1851(12) 0.047 Uani 0.1667 1 d . . P . .
H6A H 0.3273 0.6995 0.1311 0.056 Uiso 0.1667 1 d R U P . .
H6B H 0.2193 0.6296 0.1691 0.056 Uiso 0.1667 1 d R U P . .
Co1 Co 0.5000 1.0000 0.5000 0.0354(4) Uani 1 16 d S T P . .
Co2 Co 0.0000 1.0000 0.0000 0.0373(6) Uani 1 48 d S T P . .
K1 K 0.5000 0.5000 0.5000 0.0385(8) Uani 1 48 d S T P . .
K2 K 0.5000 1.0000 0.0000 0.0359(5) Uani 1 16 d S T P . .
N1 N 0.5000 0.7451(4) 0.5000 0.0516(15) Uani 1 8 d S T P . .
N2 N 0.5000 1.0000 0.2391(3) 0.0457(10) Uani 1 4 d S T P . .
N3 N 0.2604(5) 1.0000 0.0000 0.0499(15) Uani 1 8 d S T P . .
N4 N 0.3040(2) 0.6960(2) 0.3040(2) 0.0382(10) Uani 1 6 d S T P . .
H4C H 0.2783 0.6380 0.3469 0.046 Uiso 0.1667 1 d R U P . .
H4D H 0.3798 0.7038 0.3112 0.046 Uiso 0.1667 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
C1 N1 1.129(7) . ?
C1 Co1 1.884(7) . ?
C2 N2 1.155(5) . ?
C2 Co1 1.930(4) . ?
C3 N3 1.153(7) . ?
C3 Co2 1.926(7) . ?
C4 C6 0.484(13) 45_566 ?
C4 C4 0.67(2) 43_665 ?
C4 C6 1.071(14) 14_566 ?
C4 C6 1.130(15) 13_665 ?
C4 N4 1.543(16) . ?
C4 C4 1.59(2) 48 ?
C4 C6 1.623(18) 48 ?
C4 C5 1.666(14) . ?
C4 C4 2.01(2) 14_566 ?
C4 C4 2.01(2) 13_665 ?
C4 H4A 0.9652 . ?
C4 H4B 0.9653 . ?
C5 C6 1.546(19) 13_665 ?
C5 C6 1.546(19) 45_566 ?
C5 C6 1.546(19) 48 ?
C5 C6 1.546(19) 43_665 ?
C5 C6 1.546(19) 14_566 ?
C5 C6 1.546(19) . ?
C5 C4 1.666(14) 48 ?
C5 C4 1.666(14) 14_566 ?
C5 C4 1.666(14) 43_665 ?
C5 C4 1.666(14) 13_665 ?
C5 C4 1.666(14) 45_566 ?
C5 H5A 0.9644 . ?
C5 H5B 0.9652 . ?
C6 C4 0.484(13) 45_566 ?
C6 C6 0.657(19) 43_665 ?
C6 C4 1.071(14) 13_665 ?
C6 C4 1.130(15) 14_566 ?
C6 C6 1.36(3) 48 ?
C6 N4 1.474(14) . ?
C6 C4 1.623(18) 48 ?
C6 C6 1.78(3) 13_665 ?
C6 C6 1.78(3) 14_566 ?
C6 C6 2.02(3) 45_566 ?
C6 H6A 0.9652 . ?
C6 H6B 0.9653 . ?
Co1 C1 1.884(7) 25_676 ?
Co1 C2 1.930(4) 32_675 ?
Co1 C2 1.930(4) 8_556 ?
Co1 C2 1.930(4) 25_676 ?
Co2 C3 1.926(7) 32_575 ?
Co2 C3 1.926(7) 8 ?
Co2 C3 1.926(7) 25_575 ?
Co2 C3 1.926(7) 2_665 ?
Co2 C3 1.926(7) 26_465 ?
K1 N1 2.898(5) . ?
K1 N1 2.898(5) 29_656 ?
K1 N1 2.898(5) 25_666 ?
K1 N1 2.898(5) 2_655 ?
K1 N1 2.898(5) 26_566 ?
K1 N1 2.898(5) 5_565 ?
K2 N2 2.827(4) . ?
K2 N2 2.827(4) 29_666 ?
K2 N2 2.827(4) 5_564 ?
K2 N2 2.827(4) 25_675 ?
K2 N3 2.833(6) 25_675 ?
K2 N3 2.833(6) . ?
N4 C6 1.474(14) 48 ?
N4 C6 1.474(14) 45_566 ?
N4 C6 1.474(14) 43_665 ?
N4 C6 1.474(14) 14_566 ?
N4 C6 1.474(14) 13_665 ?
N4 C4 1.543(16) 13_665 ?
N4 C4 1.543(16) 45_566 ?
N4 C4 1.543(16) 48 ?
N4 C4 1.543(16) 43_665 ?
N4 C4 1.543(16) 14_566 ?
N4 H4C 0.9054 . ?
N4 H4D 0.9049 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Co1 180.0 . . ?
N2 C2 Co1 180.0 . . ?
N3 C3 Co2 180.0 . . ?
C6 C4 C4 135(3) 45_566 43_665 ?
C6 C4 C6 117(4) 45_566 14_566 ?
C4 C4 C6 18.6(9) 43_665 14_566 ?
C6 C4 C6 9.2(16) 45_566 13_665 ?
C4 C4 C6 126.4(11) 43_665 13_665 ?
C6 C4 C6 107.9(19) 14_566 13_665 ?
C6 C4 N4 73(3) 45_566 . ?
C4 C4 N4 77.4(4) 43_665 . ?
C6 C4 N4 65.8(13) 14_566 . ?
C6 C4 N4 64.8(11) 13_665 . ?
C6 C4 C4 16(3) 45_566 48 ?
C4 C4 C4 119.997(4) 43_665 48 ?
C6 C4 C4 101.5(9) 14_566 48 ?
C6 C4 C4 6.8(11) 13_665 48 ?
N4 C4 C4 59.0(4) . 48 ?
C6 C4 C6 101(3) 45_566 48 ?
C4 C4 C6 34.1(5) 43_665 48 ?
C6 C4 C6 15.6(6) 14_566 48 ?
C6 C4 C6 92.4(16) 13_665 48 ?
N4 C4 C6 55.4(8) . 48 ?
C4 C4 C6 86.0(5) 48 48 ?
C6 C4 C5 67(3) 45_566 . ?
C4 C4 C5 78.3(4) 43_665 . ?
C6 C4 C5 64.6(14) 14_566 . ?
C6 C4 C5 63.8(13) 13_665 . ?
N4 C4 C5 87.1(6) . . ?
C4 C4 C5 61.6(4) 48 . ?
C6 C4 C5 56.1(9) 48 . ?
C6 C4 C4 32(2) 45_566 14_566 ?
C4 C4 C4 103.1(5) 43_665 14_566 ?
C6 C4 C4 84.7(11) 14_566 14_566 ?
C6 C4 C4 23.4(9) 13_665 14_566 ?
N4 C4 C4 49.4(4) . 14_566 ?
C4 C4 C4 16.9(5) 48 14_566 ?
C6 C4 C4 69.1(7) 48 14_566 ?
C5 C4 C4 52.9(4) . 14_566 ?
C6 C4 C4 92(2) 45_566 13_665 ?
C4 C4 C4 43.1(5) 43_665 13_665 ?
C6 C4 C4 24.8(11) 14_566 13_665 ?
C6 C4 C4 83.3(9) 13_665 13_665 ?
N4 C4 C4 49.4(4) . 13_665 ?
C4 C4 C4 76.9(5) 48 13_665 ?
C6 C4 C4 9.2(7) 48 13_665 ?
C5 C4 C4 52.9(4) . 13_665 ?
C4 C4 C4 59.999(1) 14_566 13_665 ?
C6 C4 H4A 169.0 45_566 . ?
C4 C4 H4A 55.1 43_665 . ?
C6 C4 H4A 73.6 14_566 . ?
C6 C4 H4A 178.1 13_665 . ?
N4 C4 H4A 117.1 . . ?
C4 C4 H4A 175.0 48 . ?
C6 C4 H4A 89.1 48 . ?
C5 C4 H4A 116.2 . . ?
C4 C4 H4A 158.2 14_566 . ?
C4 C4 H4A 98.2 13_665 . ?
C6 C4 H4B 59.4 45_566 . ?
C4 C4 H4B 165.5 43_665 . ?
C6 C4 H4B 175.8 14_566 . ?
C6 C4 H4B 68.0 13_665 . ?
N4 C4 H4B 112.4 . . ?
C4 C4 H4B 74.5 48 . ?
C6 C4 H4B 160.4 48 . ?
C5 C4 H4B 111.9 . . ?
C4 C4 H4B 91.3 14_566 . ?
C4 C4 H4B 151.3 13_665 . ?
H4A C4 H4B 110.5 . . ?
C6 C5 C6 24.5(7) 13_665 45_566 ?
C6 C5 C6 81.3(10) 13_665 48 ?
C6 C5 C6 70.3(8) 45_566 48 ?
C6 C5 C6 52.1(8) 13_665 43_665 ?
C6 C5 C6 70.3(8) 45_566 43_665 ?
C6 C5 C6 70.3(8) 48 43_665 ?
C6 C5 C6 70.3(8) 13_665 14_566 ?
C6 C5 C6 52.1(8) 45_566 14_566 ?
C6 C5 C6 24.5(7) 48 14_566 ?
C6 C5 C6 81.3(10) 43_665 14_566 ?
C6 C5 C6 70.3(8) 13_665 . ?
C6 C5 C6 81.3(10) 45_566 . ?
C6 C5 C6 52.1(8) 48 . ?
C6 C5 C6 24.5(7) 43_665 . ?
C6 C5 C6 70.3(8) 14_566 . ?
C6 C5 C4 16.8(5) 13_665 48 ?
C6 C5 C4 41.0(5) 45_566 48 ?
C6 C5 C4 85.8(6) 48 48 ?
C6 C5 C4 38.7(5) 43_665 48 ?
C6 C5 C4 80.9(6) 14_566 48 ?
C6 C5 C4 60.6(6) . 48 ?
C6 C5 C4 38.7(5) 13_665 14_566 ?
C6 C5 C4 60.6(6) 45_566 14_566 ?
C6 C5 C4 80.9(6) 48 14_566 ?
C6 C5 C4 16.8(5) 43_665 14_566 ?
C6 C5 C4 85.8(6) 14_566 14_566 ?
C6 C5 C4 41.0(5) . 14_566 ?
C4 C5 C4 23.3(8) 48 14_566 ?
C6 C5 C4 60.6(6) 13_665 43_665 ?
C6 C5 C4 38.7(5) 45_566 43_665 ?
C6 C5 C4 41.0(5) 48 43_665 ?
C6 C5 C4 85.8(6) 43_665 43_665 ?
C6 C5 C4 16.8(5) 14_566 43_665 ?
C6 C5 C4 80.9(6) . 43_665 ?
C4 C5 C4 74.2(8) 48 43_665 ?
C4 C5 C4 85.4(11) 14_566 43_665 ?
C6 C5 C4 85.8(6) 13_665 13_665 ?
C6 C5 C4 80.9(6) 45_566 13_665 ?
C6 C5 C4 16.8(5) 48 13_665 ?
C6 C5 C4 60.6(6) 43_665 13_665 ?
C6 C5 C4 41.0(5) 14_566 13_665 ?
C6 C5 C4 38.7(5) . 13_665 ?
C4 C5 C4 85.4(11) 48 13_665 ?
C4 C5 C4 74.2(8) 14_566 13_665 ?
C4 C5 C4 56.9(8) 43_665 13_665 ?
C6 C5 C4 80.9(6) 13_665 45_566 ?
C6 C5 C4 85.8(6) 45_566 45_566 ?
C6 C5 C4 38.7(5) 48 45_566 ?
C6 C5 C4 41.0(5) 43_665 45_566 ?
C6 C5 C4 60.6(6) 14_566 45_566 ?
C6 C5 C4 16.8(5) . 45_566 ?
C4 C5 C4 74.2(8) 48 45_566 ?
C4 C5 C4 56.9(8) 14_566 45_566 ?
C4 C5 C4 74.2(8) 43_665 45_566 ?
C4 C5 C4 23.3(8) 13_665 45_566 ?
C6 C5 C4 41.0(5) 13_665 . ?
C6 C5 C4 16.8(5) 45_566 . ?
C6 C5 C4 60.6(6) 48 . ?
C6 C5 C4 80.9(6) 43_665 . ?
C6 C5 C4 38.7(5) 14_566 . ?
C6 C5 C4 85.8(6) . . ?
C4 C5 C4 56.9(8) 48 . ?
C4 C5 C4 74.2(8) 14_566 . ?
C4 C5 C4 23.3(8) 43_665 . ?
C4 C5 C4 74.2(8) 13_665 . ?
C4 C5 C4 85.4(11) 45_566 . ?
C6 C5 H5A 87.1 13_665 . ?
C6 C5 H5A 102.7 45_566 . ?
C6 C5 H5A 164.4 48 . ?
C6 C5 H5A 94.3 43_665 . ?
C6 C5 H5A 154.5 14_566 . ?
C6 C5 H5A 113.9 . . ?
C4 C5 H5A 80.2 48 . ?
C4 C5 H5A 83.5 14_566 . ?
C4 C5 H5A 138.5 43_665 . ?
C4 C5 H5A 152.2 13_665 . ?
C4 C5 H5A 128.9 45_566 . ?
C4 C5 H5A 115.8 . . ?
C6 C5 H5B 152.4 13_665 . ?
C6 C5 H5B 128.0 45_566 . ?
C6 C5 H5B 82.8 48 . ?
C6 C5 H5B 140.0 43_665 . ?
C6 C5 H5B 86.2 14_566 . ?
C6 C5 H5B 115.9 . . ?
C4 C5 H5B 167.0 48 . ?
C4 C5 H5B 156.8 14_566 . ?
C4 C5 H5B 93.0 43_665 . ?
C4 C5 H5B 85.5 13_665 . ?
C4 C5 H5B 100.4 45_566 . ?
C4 C5 H5B 111.5 . . ?
H5A C5 H5B 111.8 . . ?
C4 C6 C6 164(3) 45_566 43_665 ?
C4 C6 C4 26(2) 45_566 13_665 ?
C6 C6 C4 138.4(9) 43_665 13_665 ?
C4 C6 C4 157(4) 45_566 14_566 ?
C6 C6 C4 6.8(11) 43_665 14_566 ?
C4 C6 C4 131.8(19) 13_665 14_566 ?
C4 C6 C6 45(3) 45_566 48 ?
C6 C6 C6 120.000(1) 43_665 48 ?
C4 C6 C6 18.6(9) 13_665 48 ?
C4 C6 C6 113.5(11) 14_566 48 ?
C4 C6 N4 89(3) 45_566 . ?
C6 C6 N4 77.1(3) 43_665 . ?
C4 C6 N4 72.7(12) 13_665 . ?
C4 C6 N4 71.3(12) 14_566 . ?
C6 C6 N4 62.6(5) 48 . ?
C4 C6 C5 96(4) 45_566 . ?
C6 C6 C5 77.7(3) 43_665 . ?
C4 C6 C5 76.7(14) 13_665 . ?
C4 C6 C5 75.2(14) 14_566 . ?
C6 C6 C5 63.9(4) 48 . ?
N4 C6 C5 94.1(9) . . ?
C4 C6 C4 138(3) 45_566 48 ?
C6 C6 C4 26.0(5) 43_665 48 ?
C4 C6 C4 112.4(13) 13_665 48 ?
C4 C6 C4 19.5(9) 14_566 48 ?
C6 C6 C4 94.0(5) 48 48 ?
N4 C6 C4 59.5(8) . 48 ?
C5 C6 C4 63.4(9) . 48 ?
C4 C6 C6 123(3) 45_566 13_665 ?
C6 C6 C6 41.4(5) 43_665 13_665 ?
C4 C6 C6 97.1(10) 13_665 13_665 ?
C4 C6 C6 34.9(11) 14_566 13_665 ?
C6 C6 C6 78.6(5) 48 13_665 ?
N4 C6 C6 52.9(5) . 13_665 ?
C5 C6 C6 54.9(4) . 13_665 ?
C4 C6 C6 15.5(5) 48 13_665 ?
C4 C6 C6 63(3) 45_566 14_566 ?
C6 C6 C6 101.4(5) 43_665 14_566 ?
C4 C6 C6 37.2(10) 13_665 14_566 ?
C4 C6 C6 94.9(11) 14_566 14_566 ?
C6 C6 C6 18.6(5) 48 14_566 ?
N4 C6 C6 52.9(5) . 14_566 ?
C5 C6 C6 54.9(4) . 14_566 ?
C4 C6 C6 75.4(5) 48 14_566 ?
C6 C6 C6 60.000(2) 13_665 14_566 ?
C4 C6 C6 105(3) 45_566 45_566 ?
C6 C6 C6 60.000(2) 43_665 45_566 ?
C4 C6 C6 78.5(9) 13_665 45_566 ?
C4 C6 C6 53.6(12) 14_566 45_566 ?
C6 C6 C6 60.000(2) 48 45_566 ?
N4 C6 C6 46.9(6) . 45_566 ?
C5 C6 C6 49.3(5) . 45_566 ?
C4 C6 C6 34.1(5) 48 45_566 ?
C6 C6 C6 18.6(5) 13_665 45_566 ?
C6 C6 C6 41.4(5) 14_566 45_566 ?
C4 C6 H6A 139.9 45_566 . ?
C6 C6 H6A 55.0 43_665 . ?
C4 C6 H6A 166.2 13_665 . ?
C4 C6 H6A 61.5 14_566 . ?
C6 C6 H6A 175.0 48 . ?
N4 C6 H6A 113.9 . . ?
C5 C6 H6A 113.8 . . ?
C4 C6 H6A 81.0 48 . ?
C6 C6 H6A 96.4 13_665 . ?
C6 C6 H6A 156.4 14_566 . ?
C6 C6 H6A 115.0 45_566 . ?
C4 C6 H6B 30.0 45_566 . ?
C6 C6 H6B 165.6 43_665 . ?
C4 C6 H6B 56.0 13_665 . ?
C4 C6 H6B 171.6 14_566 . ?
C6 C6 H6B 74.4 48 . ?
N4 C6 H6B 111.8 . . ?
C5 C6 H6B 111.8 . . ?
C4 C6 H6B 168.3 48 . ?
C6 C6 H6B 153.1 13_665 . ?
C6 C6 H6B 93.1 14_566 . ?
C6 C6 H6B 134.4 45_566 . ?
H6A C6 H6B 110.5 . . ?
C1 Co1 C1 180.0 25_676 . ?
C1 Co1 C2 90.000(1) 25_676 32_675 ?
C1 Co1 C2 90.000(1) . 32_675 ?
C1 Co1 C2 90.000(1) 25_676 8_556 ?
C1 Co1 C2 90.000(1) . 8_556 ?
C2 Co1 C2 180.0 32_675 8_556 ?
C1 Co1 C2 90.0 25_676 25_676 ?
C1 Co1 C2 90.0 . 25_676 ?
C2 Co1 C2 90.000(1) 32_675 25_676 ?
C2 Co1 C2 90.000(1) 8_556 25_676 ?
C1 Co1 C2 90.0 25_676 . ?
C1 Co1 C2 90.0 . . ?
C2 Co1 C2 90.000(1) 32_675 . ?
C2 Co1 C2 90.000(1) 8_556 . ?
C2 Co1 C2 180.0 25_676 . ?
C3 Co2 C3 180.0 32_575 8 ?
C3 Co2 C3 90.0 32_575 25_575 ?
C3 Co2 C3 90.000(1) 8 25_575 ?
C3 Co2 C3 90.0 32_575 2_665 ?
C3 Co2 C3 90.0 8 2_665 ?
C3 Co2 C3 90.000(1) 25_575 2_665 ?
C3 Co2 C3 90.0 32_575 26_465 ?
C3 Co2 C3 90.0 8 26_465 ?
C3 Co2 C3 90.000(1) 25_575 26_465 ?
C3 Co2 C3 180.0 2_665 26_465 ?
C3 Co2 C3 90.000(1) 32_575 . ?
C3 Co2 C3 90.0 8 . ?
C3 Co2 C3 180.0 25_575 . ?
C3 Co2 C3 90.000(1) 2_665 . ?
C3 Co2 C3 90.0 26_465 . ?
N1 K1 N1 90.0 . 29_656 ?
N1 K1 N1 180.0 . 25_666 ?
N1 K1 N1 90.0 29_656 25_666 ?
N1 K1 N1 90.0 . 2_655 ?
N1 K1 N1 90.000(1) 29_656 2_655 ?
N1 K1 N1 90.000(1) 25_666 2_655 ?
N1 K1 N1 90.000(1) . 26_566 ?
N1 K1 N1 90.0 29_656 26_566 ?
N1 K1 N1 90.0 25_666 26_566 ?
N1 K1 N1 180.0 2_655 26_566 ?
N1 K1 N1 90.0 . 5_565 ?
N1 K1 N1 180.0 29_656 5_565 ?
N1 K1 N1 90.0 25_666 5_565 ?
N1 K1 N1 90.0 2_655 5_565 ?
N1 K1 N1 90.0 26_566 5_565 ?
N2 K2 N2 90.0 . 29_666 ?
N2 K2 N2 90.0 . 5_564 ?
N2 K2 N2 180.0 29_666 5_564 ?
N2 K2 N2 180.0 . 25_675 ?
N2 K2 N2 90.0 29_666 25_675 ?
N2 K2 N2 90.0 5_564 25_675 ?
N2 K2 N3 90.000(1) . 25_675 ?
N2 K2 N3 90.000(1) 29_666 25_675 ?
N2 K2 N3 90.0 5_564 25_675 ?
N2 K2 N3 90.0 25_675 25_675 ?
N2 K2 N3 90.0 . . ?
N2 K2 N3 90.0 29_666 . ?
N2 K2 N3 90.0 5_564 . ?
N2 K2 N3 90.0 25_675 . ?
N3 K2 N3 180.0 25_675 . ?
C1 N1 K1 180.0 . . ?
C2 N2 K2 180.0 . . ?
C3 N3 K2 180.0 . . ?
C6 N4 C6 54.9(10) . 48 ?
C6 N4 C6 86.2(13) . 45_566 ?
C6 N4 C6 74.3(11) 48 45_566 ?
C6 N4 C6 25.8(7) . 43_665 ?
C6 N4 C6 74.3(11) 48 43_665 ?
C6 N4 C6 74.3(11) 45_566 43_665 ?
C6 N4 C6 74.3(11) . 14_566 ?
C6 N4 C6 25.8(7) 48 14_566 ?
C6 N4 C6 54.9(10) 45_566 14_566 ?
C6 N4 C6 86.2(13) 43_665 14_566 ?
C6 N4 C6 74.3(11) . 13_665 ?
C6 N4 C6 86.2(13) 48 13_665 ?
C6 N4 C6 25.8(7) 45_566 13_665 ?
C6 N4 C6 54.9(10) 43_665 13_665 ?
C6 N4 C6 74.3(11) 14_566 13_665 ?
C6 N4 C4 41.5(5) . 13_665 ?
C6 N4 C4 18.3(5) 48 13_665 ?
C6 N4 C4 87.4(6) 45_566 13_665 ?
C6 N4 C4 65.0(6) 43_665 13_665 ?
C6 N4 C4 43.9(5) 14_566 13_665 ?
C6 N4 C4 93.0(7) 13_665 13_665 ?
C6 N4 C4 18.3(5) . 45_566 ?
C6 N4 C4 41.5(5) 48 45_566 ?
C6 N4 C4 93.0(7) 45_566 45_566 ?
C6 N4 C4 43.9(5) 43_665 45_566 ?
C6 N4 C4 65.0(6) 14_566 45_566 ?
C6 N4 C4 87.4(6) 13_665 45_566 ?
C4 N4 C4 25.2(9) 13_665 45_566 ?
C6 N4 C4 65.0(6) . 48 ?
C6 N4 C4 93.0(7) 48 48 ?
C6 N4 C4 43.9(5) 45_566 48 ?
C6 N4 C4 41.5(5) 43_665 48 ?
C6 N4 C4 87.4(6) 14_566 48 ?
C6 N4 C4 18.3(5) 13_665 48 ?
C4 N4 C4 94.2(11) 13_665 48 ?
C4 N4 C4 81.3(8) 45_566 48 ?
C6 N4 C4 87.4(6) . 43_665 ?
C6 N4 C4 43.9(5) 48 43_665 ?
C6 N4 C4 41.5(5) 45_566 43_665 ?
C6 N4 C4 93.0(7) 43_665 43_665 ?
C6 N4 C4 18.3(5) 14_566 43_665 ?
C6 N4 C4 65.0(6) 13_665 43_665 ?
C4 N4 C4 61.9(8) 13_665 43_665 ?
C4 N4 C4 81.3(8) 45_566 43_665 ?
C4 N4 C4 81.3(8) 48 43_665 ?
C6 N4 C4 43.9(5) . 14_566 ?
C6 N4 C4 87.4(6) 48 14_566 ?
C6 N4 C4 65.0(6) 45_566 14_566 ?
C6 N4 C4 18.3(5) 43_665 14_566 ?
C6 N4 C4 93.0(7) 14_566 14_566 ?
C6 N4 C4 41.5(5) 13_665 14_566 ?
C4 N4 C4 81.3(8) 13_665 14_566 ?
C4 N4 C4 61.9(8) 45_566 14_566 ?
C4 N4 C4 25.2(9) 48 14_566 ?
C4 N4 C4 94.2(11) 43_665 14_566 ?
C6 N4 C4 93.0(7) . . ?
C6 N4 C4 65.0(6) 48 . ?
C6 N4 C4 18.3(5) 45_566 . ?
C6 N4 C4 87.4(6) 43_665 . ?
C6 N4 C4 41.5(5) 14_566 . ?
C6 N4 C4 43.9(5) 13_665 . ?
C4 N4 C4 81.3(8) 13_665 . ?
C4 N4 C4 94.2(11) 45_566 . ?
C4 N4 C4 61.9(8) 48 . ?
C4 N4 C4 25.2(9) 43_665 . ?
C4 N4 C4 81.3(8) 14_566 . ?
C6 N4 H4C 115.0 . . ?
C6 N4 H4C 80.8 48 . ?
C6 N4 H4C 127.8 45_566 . ?
C6 N4 H4C 140.1 43_665 . ?
C6 N4 H4C 84.4 14_566 . ?
C6 N4 H4C 153.6 13_665 . ?
C4 N4 H4C 81.8 13_665 . ?
C4 N4 H4C 97.6 45_566 . ?
C4 N4 H4C 171.3 48 . ?
C4 N4 H4C 90.0 43_665 . ?
C4 N4 H4C 158.1 14_566 . ?
C4 N4 H4C 109.7 . . ?
C6 N4 H4D 113.0 . . ?
C6 N4 H4D 166.9 48 . ?
C6 N4 H4D 101.6 45_566 . ?
C6 N4 H4D 92.6 43_665 . ?
C6 N4 H4D 155.8 14_566 . ?
C6 N4 H4D 85.3 13_665 . ?
C4 N4 H4D 152.9 13_665 . ?
C4 N4 H4D 127.9 45_566 . ?
C4 N4 H4D 76.1 48 . ?
C4 N4 H4D 138.4 43_665 . ?
C4 N4 H4D 79.6 14_566 . ?
C4 N4 H4D 114.3 . . ?
H4C N4 H4D 110.9 . . ?

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
C6 C4 C5 C6 9.3(19) 45_566 . . 13_665 ?
C4 C4 C5 C6 -141.0(11) 43_665 . . 13_665 ?
C6 C4 C5 C6 -128(2) 14_566 . . 13_665 ?
N4 C4 C5 C6 -63.3(11) . . . 13_665 ?
C4 C4 C5 C6 -7.2(14) 48 . . 13_665 ?
C6 C4 C5 C6 -112.7(17) 48 . . 13_665 ?
C4 C4 C5 C6 -24.4(13) 14_566 . . 13_665 ?
C4 C4 C5 C6 -102.1(9) 13_665 . . 13_665 ?
C4 C4 C5 C6 -150(3) 43_665 . . 45_566 ?
C6 C4 C5 C6 -137(4) 14_566 . . 45_566 ?
C6 C4 C5 C6 -9.3(19) 13_665 . . 45_566 ?
N4 C4 C5 C6 -73(3) . . . 45_566 ?
C4 C4 C5 C6 -17(3) 48 . . 45_566 ?
C6 C4 C5 C6 -122(4) 48 . . 45_566 ?
C4 C4 C5 C6 -34(3) 14_566 . . 45_566 ?
C4 C4 C5 C6 -111(3) 13_665 . . 45_566 ?
C6 C4 C5 C6 122(4) 45_566 . . 48 ?
C4 C4 C5 C6 -28.3(7) 43_665 . . 48 ?
C6 C4 C5 C6 -15.1(7) 14_566 . . 48 ?
C6 C4 C5 C6 112.7(17) 13_665 . . 48 ?
N4 C4 C5 C6 49.5(7) . . . 48 ?
C4 C4 C5 C6 105.5(5) 48 . . 48 ?
C4 C4 C5 C6 88.3(6) 14_566 . . 48 ?
C4 C4 C5 C6 10.6(9) 13_665 . . 48 ?
C6 C4 C5 C6 50(3) 45_566 . . 43_665 ?
C4 C4 C5 C6 -100.8(4) 43_665 . . 43_665 ?
C6 C4 C5 C6 -87.5(15) 14_566 . . 43_665 ?
C6 C4 C5 C6 40.3(10) 13_665 . . 43_665 ?
N4 C4 C5 C6 -23.0(5) . . . 43_665 ?
C4 C4 C5 C6 33.1(5) 48 . . 43_665 ?
C6 C4 C5 C6 -72.5(8) 48 . . 43_665 ?
C4 C4 C5 C6 15.8(6) 14_566 . . 43_665 ?
C4 C4 C5 C6 -61.8(5) 13_665 . . 43_665 ?
C6 C4 C5 C6 137(4) 45_566 . . 14_566 ?
C4 C4 C5 C6 -13.2(12) 43_665 . . 14_566 ?
C6 C4 C5 C6 128(2) 13_665 . . 14_566 ?
N4 C4 C5 C6 64.5(12) . . . 14_566 ?
C4 C4 C5 C6 120.6(10) 48 . . 14_566 ?
C6 C4 C5 C6 15.1(7) 48 . . 14_566 ?
C4 C4 C5 C6 103.4(10) 14_566 . . 14_566 ?
C4 C4 C5 C6 25.7(14) 13_665 . . 14_566 ?
C6 C4 C5 C6 74(3) 45_566 . . . ?
C4 C4 C5 C6 -76.5(4) 43_665 . . . ?
C6 C4 C5 C6 -63.3(11) 14_566 . . . ?
C6 C4 C5 C6 64.5(11) 13_665 . . . ?
N4 C4 C5 C6 1.2(4) . . . . ?
C4 C4 C5 C6 57.3(4) 48 . . . ?
C6 C4 C5 C6 -48.3(8) 48 . . . ?
C4 C4 C5 C6 40.0(5) 14_566 . . . ?
C4 C4 C5 C6 -37.6(5) 13_665 . . . ?
C6 C4 C5 C4 17(3) 45_566 . . 48 ?
C4 C4 C5 C4 -133.8(4) 43_665 . . 48 ?
C6 C4 C5 C4 -120.6(10) 14_566 . . 48 ?
C6 C4 C5 C4 7.2(14) 13_665 . . 48 ?
N4 C4 C5 C4 -56.1(6) . . . 48 ?
C6 C4 C5 C4 -105.5(5) 48 . . 48 ?
C4 C4 C5 C4 -17.3(5) 14_566 . . 48 ?
C4 C4 C5 C4 -94.9(7) 13_665 . . 48 ?
C6 C4 C5 C4 34(3) 45_566 . . 14_566 ?
C4 C4 C5 C4 -116.6(5) 43_665 . . 14_566 ?
C6 C4 C5 C4 -103.4(10) 14_566 . . 14_566 ?
C6 C4 C5 C4 24.4(13) 13_665 . . 14_566 ?
N4 C4 C5 C4 -38.8(3) . . . 14_566 ?
C4 C4 C5 C4 17.3(5) 48 . . 14_566 ?
C6 C4 C5 C4 -88.3(6) 48 . . 14_566 ?
C4 C4 C5 C4 -77.6(5) 13_665 . . 14_566 ?
C6 C4 C5 C4 150(3) 45_566 . . 43_665 ?
C6 C4 C5 C4 13.2(12) 14_566 . . 43_665 ?
C6 C4 C5 C4 141.0(11) 13_665 . . 43_665 ?
N4 C4 C5 C4 77.7(4) . . . 43_665 ?
C4 C4 C5 C4 133.8(4) 48 . . 43_665 ?
C6 C4 C5 C4 28.3(7) 48 . . 43_665 ?
C4 C4 C5 C4 116.6(5) 14_566 . . 43_665 ?
C4 C4 C5 C4 38.9(4) 13_665 . . 43_665 ?
C6 C4 C5 C4 111(3) 45_566 . . 13_665 ?
C4 C4 C5 C4 -38.9(4) 43_665 . . 13_665 ?
C6 C4 C5 C4 -25.7(14) 14_566 . . 13_665 ?
C6 C4 C5 C4 102.1(9) 13_665 . . 13_665 ?
N4 C4 C5 C4 38.8(3) . . . 13_665 ?
C4 C4 C5 C4 94.9(7) 48 . . 13_665 ?
C6 C4 C5 C4 -10.6(9) 48 . . 13_665 ?
C4 C4 C5 C4 77.6(5) 14_566 . . 13_665 ?
C6 C4 C5 C4 91(3) 45_566 . . 45_566 ?
C4 C4 C5 C4 -59.7(3) 43_665 . . 45_566 ?
C6 C4 C5 C4 -46.5(13) 14_566 . . 45_566 ?
C6 C4 C5 C4 81.3(12) 13_665 . . 45_566 ?
N4 C4 C5 C4 18.0(7) . . . 45_566 ?
C4 C4 C5 C4 74.1(4) 48 . . 45_566 ?
C6 C4 C5 C4 -31.4(8) 48 . . 45_566 ?
C4 C4 C5 C4 56.9(8) 14_566 . . 45_566 ?
C4 C4 C5 C4 -20.8(7) 13_665 . . 45_566 ?
C6 C5 C6 C4 127(3) 13_665 . . 45_566 ?
C6 C5 C6 C4 104(3) 45_566 . . 45_566 ?
C6 C5 C6 C4 33(3) 48 . . 45_566 ?
C6 C5 C6 C4 165(3) 43_665 . . 45_566 ?
C6 C5 C6 C4 52(3) 14_566 . . 45_566 ?
C4 C5 C6 C4 142(3) 48 . . 45_566 ?
C4 C5 C6 C4 159(4) 14_566 . . 45_566 ?
C4 C5 C6 C4 65(3) 43_665 . . 45_566 ?
C4 C5 C6 C4 18.2(19) 13_665 . . 45_566 ?
C4 C5 C6 C4 88(3) . . . 45_566 ?
C6 C5 C6 C6 -38.2(4) 13_665 . . 43_665 ?
C6 C5 C6 C6 -60.8(2) 45_566 . . 43_665 ?
C6 C5 C6 C6 -132.5(3) 48 . . 43_665 ?
C6 C5 C6 C6 -113.6(5) 14_566 . . 43_665 ?
C4 C5 C6 C6 -23.1(7) 48 . . 43_665 ?
C4 C5 C6 C6 -6.5(12) 14_566 . . 43_665 ?
C4 C5 C6 C6 -100.0(4) 43_665 . . 43_665 ?
C4 C5 C6 C6 -146.9(11) 13_665 . . 43_665 ?
C4 C5 C6 C6 -165(3) 45_566 . . 43_665 ?
C4 C5 C6 C6 -77.1(4) . . . 43_665 ?
C6 C5 C6 C4 108.8(10) 13_665 . . 13_665 ?
C6 C5 C6 C4 86.1(12) 45_566 . . 13_665 ?
C6 C5 C6 C4 14.4(13) 48 . . 13_665 ?
C6 C5 C6 C4 146.9(11) 43_665 . . 13_665 ?
C6 C5 C6 C4 33.4(13) 14_566 . . 13_665 ?
C4 C5 C6 C4 123.9(17) 48 . . 13_665 ?
C4 C5 C6 C4 140(2) 14_566 . . 13_665 ?
C4 C5 C6 C4 46.9(10) 43_665 . . 13_665 ?
C4 C5 C6 C4 -18.2(19) 45_566 . . 13_665 ?
C4 C5 C6 C4 69.8(12) . . . 13_665 ?
C6 C5 C6 C4 -31.7(13) 13_665 . . 14_566 ?
C6 C5 C6 C4 -54.3(13) 45_566 . . 14_566 ?
C6 C5 C6 C4 -126.1(10) 48 . . 14_566 ?
C6 C5 C6 C4 6.5(12) 43_665 . . 14_566 ?
C6 C5 C6 C4 -107.1(10) 14_566 . . 14_566 ?
C4 C5 C6 C4 -16.6(8) 48 . . 14_566 ?
C4 C5 C6 C4 -93.6(15) 43_665 . . 14_566 ?
C4 C5 C6 C4 -140(2) 13_665 . . 14_566 ?
C4 C5 C6 C4 -159(4) 45_566 . . 14_566 ?
C4 C5 C6 C4 -70.6(11) . . . 14_566 ?
C6 C5 C6 C6 94.4(6) 13_665 . . 48 ?
C6 C5 C6 C6 71.7(4) 45_566 . . 48 ?
C6 C5 C6 C6 132.5(3) 43_665 . . 48 ?
C6 C5 C6 C6 19.0(4) 14_566 . . 48 ?
C4 C5 C6 C6 109.4(5) 48 . . 48 ?
C4 C5 C6 C6 126.1(10) 14_566 . . 48 ?
C4 C5 C6 C6 32.5(6) 43_665 . . 48 ?
C4 C5 C6 C6 -14.4(13) 13_665 . . 48 ?
C4 C5 C6 C6 -33(3) 45_566 . . 48 ?
C4 C5 C6 C6 55.4(4) . . . 48 ?
C6 C5 C6 N4 37.7(2) 13_665 . . . ?
C6 C5 C6 N4 15.0(6) 45_566 . . . ?
C6 C5 C6 N4 -56.7(5) 48 . . . ?
C6 C5 C6 N4 75.9(4) 43_665 . . . ?
C6 C5 C6 N4 -37.7(2) 14_566 . . . ?
C4 C5 C6 N4 52.8(7) 48 . . . ?
C4 C5 C6 N4 69.4(12) 14_566 . . . ?
C4 C5 C6 N4 -24.2(6) 43_665 . . . ?
C4 C5 C6 N4 -71.1(11) 13_665 . . . ?
C4 C5 C6 N4 -89(3) 45_566 . . . ?
C4 C5 C6 N4 -1.2(4) . . . . ?
C6 C5 C6 C4 -15.1(8) 13_665 . . 48 ?
C6 C5 C6 C4 -37.7(7) 45_566 . . 48 ?
C6 C5 C6 C4 -109.4(5) 48 . . 48 ?
C6 C5 C6 C4 23.1(7) 43_665 . . 48 ?
C6 C5 C6 C4 -90.5(6) 14_566 . . 48 ?
C4 C5 C6 C4 16.6(8) 14_566 . . 48 ?
C4 C5 C6 C4 -77.0(8) 43_665 . . 48 ?
C4 C5 C6 C4 -123.9(17) 13_665 . . 48 ?
C4 C5 C6 C4 -142(3) 45_566 . . 48 ?
C4 C5 C6 C4 -54.0(8) . . . 48 ?
C6 C5 C6 C6 -22.7(6) 45_566 . . 13_665 ?
C6 C5 C6 C6 -94.4(6) 48 . . 13_665 ?
C6 C5 C6 C6 38.2(4) 43_665 . . 13_665 ?
C6 C5 C6 C6 -75.4(4) 14_566 . . 13_665 ?
C4 C5 C6 C6 15.1(8) 48 . . 13_665 ?
C4 C5 C6 C6 31.7(13) 14_566 . . 13_665 ?
C4 C5 C6 C6 -61.9(6) 43_665 . . 13_665 ?
C4 C5 C6 C6 -108.8(10) 13_665 . . 13_665 ?
C4 C5 C6 C6 -127(3) 45_566 . . 13_665 ?
C4 C5 C6 C6 -38.9(5) . . . 13_665 ?
C6 C5 C6 C6 75.4(4) 13_665 . . 14_566 ?
C6 C5 C6 C6 52.7(7) 45_566 . . 14_566 ?
C6 C5 C6 C6 -19.0(4) 48 . . 14_566 ?
C6 C5 C6 C6 113.6(5) 43_665 . . 14_566 ?
C4 C5 C6 C6 90.5(6) 48 . . 14_566 ?
C4 C5 C6 C6 107.1(10) 14_566 . . 14_566 ?
C4 C5 C6 C6 13.5(7) 43_665 . . 14_566 ?
C4 C5 C6 C6 -33.4(13) 13_665 . . 14_566 ?
C4 C5 C6 C6 -52(3) 45_566 . . 14_566 ?
C4 C5 C6 C6 36.4(5) . . . 14_566 ?
C6 C5 C6 C6 22.7(6) 13_665 . . 45_566 ?
C6 C5 C6 C6 -71.7(4) 48 . . 45_566 ?
C6 C5 C6 C6 60.8(3) 43_665 . . 45_566 ?
C6 C5 C6 C6 -52.7(7) 14_566 . . 45_566 ?
C4 C5 C6 C6 37.7(7) 48 . . 45_566 ?
C4 C5 C6 C6 54.3(13) 14_566 . . 45_566 ?
C4 C5 C6 C6 -39.2(5) 43_665 . . 45_566 ?
C4 C5 C6 C6 -86.1(12) 13_665 . . 45_566 ?
C4 C5 C6 C6 -104(3) 45_566 . . 45_566 ?
C4 C5 C6 C6 -16.3(5) . . . 45_566 ?
C4 C6 N4 C6 -38(4) 45_566 . . 48 ?
C6 C6 N4 C6 134.1(4) 43_665 . . 48 ?
C4 C6 N4 C6 -16.9(14) 13_665 . . 48 ?
C4 C6 N4 C6 130.6(11) 14_566 . . 48 ?
C5 C6 N4 C6 57.7(5) . . . 48 ?
C4 C6 N4 C6 113.4(5) 48 . . 48 ?
C6 C6 N4 C6 96.6(7) 13_665 . . 48 ?
C6 C6 N4 C6 18.9(4) 14_566 . . 48 ?
C6 C6 N4 C6 73.4(5) 45_566 . . 48 ?
C4 C6 N4 C6 -111(3) 45_566 . . 45_566 ?
C6 C6 N4 C6 60.8(3) 43_665 . . 45_566 ?
C4 C6 N4 C6 -90.3(10) 13_665 . . 45_566 ?
C4 C6 N4 C6 57.2(16) 14_566 . . 45_566 ?
C6 C6 N4 C6 -73.4(5) 48 . . 45_566 ?
C5 C6 N4 C6 -15.6(7) . . . 45_566 ?
C4 C6 N4 C6 40.0(9) 48 . . 45_566 ?
C6 C6 N4 C6 23.2(6) 13_665 . . 45_566 ?
C6 C6 N4 C6 -54.5(9) 14_566 . . 45_566 ?
C4 C6 N4 C6 -172(3) 45_566 . . 43_665 ?
C4 C6 N4 C6 -151.1(10) 13_665 . . 43_665 ?
C4 C6 N4 C6 -3.6(14) 14_566 . . 43_665 ?
C6 C6 N4 C6 -134.1(4) 48 . . 43_665 ?
C5 C6 N4 C6 -76.4(4) . . . 43_665 ?
C4 C6 N4 C6 -20.7(7) 48 . . 43_665 ?
C6 C6 N4 C6 -37.6(4) 13_665 . . 43_665 ?
C6 C6 N4 C6 -115.2(6) 14_566 . . 43_665 ?
C6 C6 N4 C6 -60.8(3) 45_566 . . 43_665 ?
C4 C6 N4 C6 -57(4) 45_566 . . 14_566 ?
C6 C6 N4 C6 115.2(6) 43_665 . . 14_566 ?
C4 C6 N4 C6 -35.8(15) 13_665 . . 14_566 ?
C4 C6 N4 C6 111.7(10) 14_566 . . 14_566 ?
C6 C6 N4 C6 -18.9(4) 48 . . 14_566 ?
C5 C6 N4 C6 38.8(3) . . . 14_566 ?
C4 C6 N4 C6 94.5(5) 48 . . 14_566 ?
C6 C6 N4 C6 77.7(6) 13_665 . . 14_566 ?
C6 C6 N4 C6 54.5(9) 45_566 . . 14_566 ?
C4 C6 N4 C6 -135(3) 45_566 . . 13_665 ?
C6 C6 N4 C6 37.6(4) 43_665 . . 13_665 ?
C4 C6 N4 C6 -113.5(10) 13_665 . . 13_665 ?
C4 C6 N4 C6 34.0(15) 14_566 . . 13_665 ?
C6 C6 N4 C6 -96.6(7) 48 . . 13_665 ?
C5 C6 N4 C6 -38.8(3) . . . 13_665 ?
C4 C6 N4 C6 16.8(8) 48 . . 13_665 ?
C6 C6 N4 C6 -77.7(6) 14_566 . . 13_665 ?
C6 C6 N4 C6 -23.2(6) 45_566 . . 13_665 ?
C4 C6 N4 C4 -21(2) 45_566 . . 13_665 ?
C6 C6 N4 C4 151.1(10) 43_665 . . 13_665 ?
C4 C6 N4 C4 148(2) 14_566 . . 13_665 ?
C6 C6 N4 C4 16.9(14) 48 . . 13_665 ?
C5 C6 N4 C4 74.7(13) . . . 13_665 ?
C4 C6 N4 C4 130.3(18) 48 . . 13_665 ?
C6 C6 N4 C4 113.5(10) 13_665 . . 13_665 ?
C6 C6 N4 C4 35.8(15) 14_566 . . 13_665 ?
C6 C6 N4 C4 90.3(10) 45_566 . . 13_665 ?
C6 C6 N4 C4 172(3) 43_665 . . 45_566 ?
C4 C6 N4 C4 21(2) 13_665 . . 45_566 ?
C4 C6 N4 C4 169(5) 14_566 . . 45_566 ?
C6 C6 N4 C4 38(4) 48 . . 45_566 ?
C5 C6 N4 C4 96(3) . . . 45_566 ?
C4 C6 N4 C4 151(4) 48 . . 45_566 ?
C6 C6 N4 C4 135(3) 13_665 . . 45_566 ?
C6 C6 N4 C4 57(4) 14_566 . . 45_566 ?
C6 C6 N4 C4 111(3) 45_566 . . 45_566 ?
C4 C6 N4 C4 -151(4) 45_566 . . 48 ?
C6 C6 N4 C4 20.7(7) 43_665 . . 48 ?
C4 C6 N4 C4 -130.3(18) 13_665 . . 48 ?
C4 C6 N4 C4 17.2(9) 14_566 . . 48 ?
C6 C6 N4 C4 -113.4(5) 48 . . 48 ?
C5 C6 N4 C4 -55.7(6) . . . 48 ?
C6 C6 N4 C4 -16.8(8) 13_665 . . 48 ?
C6 C6 N4 C4 -94.5(5) 14_566 . . 48 ?
C6 C6 N4 C4 -40.0(9) 45_566 . . 48 ?
C4 C6 N4 C4 -70(3) 45_566 . . 43_665 ?
C6 C6 N4 C4 102.3(4) 43_665 . . 43_665 ?
C4 C6 N4 C4 -48.7(10) 13_665 . . 43_665 ?
C4 C6 N4 C4 98.8(17) 14_566 . . 43_665 ?
C6 C6 N4 C4 -31.8(6) 48 . . 43_665 ?
C5 C6 N4 C4 25.9(7) . . . 43_665 ?
C4 C6 N4 C4 81.6(9) 48 . . 43_665 ?
C6 C6 N4 C4 64.8(6) 13_665 . . 43_665 ?
C6 C6 N4 C4 -12.9(8) 14_566 . . 43_665 ?
C6 C6 N4 C4 41.6(5) 45_566 . . 43_665 ?
C4 C6 N4 C4 -169(5) 45_566 . . 14_566 ?
C6 C6 N4 C4 3.6(14) 43_665 . . 14_566 ?
C4 C6 N4 C4 -148(2) 13_665 . . 14_566 ?
C6 C6 N4 C4 -130.6(11) 48 . . 14_566 ?
C5 C6 N4 C4 -72.8(12) . . . 14_566 ?
C4 C6 N4 C4 -17.2(9) 48 . . 14_566 ?
C6 C6 N4 C4 -34.0(15) 13_665 . . 14_566 ?
C6 C6 N4 C4 -111.7(10) 14_566 . . 14_566 ?
C6 C6 N4 C4 -57.2(16) 45_566 . . 14_566 ?
C4 C6 N4 C4 -94(4) 45_566 . . . ?
C6 C6 N4 C4 77.7(5) 43_665 . . . ?
C4 C6 N4 C4 -73.3(13) 13_665 . . . ?
C4 C6 N4 C4 74.2(12) 14_566 . . . ?
C6 C6 N4 C4 -56.4(4) 48 . . . ?
C5 C6 N4 C4 1.3(5) . . . . ?
C4 C6 N4 C4 57.0(8) 48 . . . ?
C6 C6 N4 C4 40.2(6) 13_665 . . . ?
C6 C6 N4 C4 -37.5(6) 14_566 . . . ?
C6 C6 N4 C4 17.0(6) 45_566 . . . ?
C6 C4 N4 C6 -69(3) 45_566 . . . ?
C4 C4 N4 C6 77.5(3) 43_665 . . . ?
C6 C4 N4 C6 62.1(13) 14_566 . . . ?
C6 C4 N4 C6 -63.6(13) 13_665 . . . ?
C4 C4 N4 C6 -59.5(5) 48 . . . ?
C6 C4 N4 C6 48.7(9) 48 . . . ?
C5 C4 N4 C6 -1.2(5) . . . . ?
C4 C4 N4 C6 -42.5(5) 14_566 . . . ?
C4 C4 N4 C6 40.0(6) 13_665 . . . ?
C6 C4 N4 C6 -117(4) 45_566 . . 48 ?
C4 C4 N4 C6 28.8(8) 43_665 . . 48 ?
C6 C4 N4 C6 13.4(6) 14_566 . . 48 ?
C6 C4 N4 C6 -112(2) 13_665 . . 48 ?
C4 C4 N4 C6 -108.2(6) 48 . . 48 ?
C5 C4 N4 C6 -50.0(9) . . . 48 ?
C4 C4 N4 C6 -91.2(7) 14_566 . . 48 ?
C4 C4 N4 C6 -8.7(11) 13_665 . . 48 ?
C4 C4 N4 C6 146(3) 43_665 . . 45_566 ?
C6 C4 N4 C6 131(5) 14_566 . . 45_566 ?
C6 C4 N4 C6 5(2) 13_665 . . 45_566 ?
C4 C4 N4 C6 9(4) 48 . . 45_566 ?
C6 C4 N4 C6 117(4) 48 . . 45_566 ?
C5 C4 N4 C6 67(3) . . . 45_566 ?
C4 C4 N4 C6 26(3) 14_566 . . 45_566 ?
C4 C4 N4 C6 108(3) 13_665 . . 45_566 ?
C6 C4 N4 C6 -43(3) 45_566 . . 43_665 ?
C4 C4 N4 C6 102.6(4) 43_665 . . 43_665 ?
C6 C4 N4 C6 87.3(15) 14_566 . . 43_665 ?
C6 C4 N4 C6 -38.4(12) 13_665 . . 43_665 ?
C4 C4 N4 C6 -34.4(6) 48 . . 43_665 ?
C6 C4 N4 C6 73.9(10) 48 . . 43_665 ?
C5 C4 N4 C6 23.9(5) . . . 43_665 ?
C4 C4 N4 C6 -17.3(6) 14_566 . . 43_665 ?
C4 C4 N4 C6 65.1(6) 13_665 . . 43_665 ?
C6 C4 N4 C6 -131(5) 45_566 . . 14_566 ?
C4 C4 N4 C6 15.3(13) 43_665 . . 14_566 ?
C6 C4 N4 C6 -126(3) 13_665 . . 14_566 ?
C4 C4 N4 C6 -121.7(11) 48 . . 14_566 ?
C6 C4 N4 C6 -13.4(6) 48 . . 14_566 ?
C5 C4 N4 C6 -63.4(14) . . . 14_566 ?
C4 C4 N4 C6 -104.6(12) 14_566 . . 14_566 ?
C4 C4 N4 C6 -22.1(16) 13_665 . . 14_566 ?
C6 C4 N4 C6 -5(2) 45_566 . . 13_665 ?
C4 C4 N4 C6 141.0(13) 43_665 . . 13_665 ?
C6 C4 N4 C6 126(3) 14_566 . . 13_665 ?
C4 C4 N4 C6 4.0(16) 48 . . 13_665 ?
C6 C4 N4 C6 112(2) 48 . . 13_665 ?
C5 C4 N4 C6 62.3(12) . . . 13_665 ?
C4 C4 N4 C6 21.1(15) 14_566 . . 13_665 ?
C4 C4 N4 C6 103.6(10) 13_665 . . 13_665 ?
C6 C4 N4 C4 -108(3) 45_566 . . 13_665 ?
C4 C4 N4 C4 37.5(5) 43_665 . . 13_665 ?
C6 C4 N4 C4 22.1(16) 14_566 . . 13_665 ?
C6 C4 N4 C4 -103.6(10) 13_665 . . 13_665 ?
C4 C4 N4 C4 -99.5(8) 48 . . 13_665 ?
C6 C4 N4 C4 8.7(11) 48 . . 13_665 ?
C5 C4 N4 C4 -41.2(3) . . . 13_665 ?
C4 C4 N4 C4 -82.4(6) 14_566 . . 13_665 ?
C6 C4 N4 C4 -87(3) 45_566 . . 45_566 ?
C4 C4 N4 C4 59.2(4) 43_665 . . 45_566 ?
C6 C4 N4 C4 43.9(14) 14_566 . . 45_566 ?
C6 C4 N4 C4 -81.8(15) 13_665 . . 45_566 ?
C4 C4 N4 C4 -77.8(5) 48 . . 45_566 ?
C6 C4 N4 C4 30.4(9) 48 . . 45_566 ?
C5 C4 N4 C4 -19.5(7) . . . 45_566 ?
C4 C4 N4 C4 -60.7(8) 14_566 . . 45_566 ?
C4 C4 N4 C4 21.7(8) 13_665 . . 45_566 ?
C6 C4 N4 C4 -9(4) 45_566 . . 48 ?
C4 C4 N4 C4 137.0(4) 43_665 . . 48 ?
C6 C4 N4 C4 121.7(11) 14_566 . . 48 ?
C6 C4 N4 C4 -4.0(16) 13_665 . . 48 ?
C6 C4 N4 C4 108.2(6) 48 . . 48 ?
C5 C4 N4 C4 58.3(6) . . . 48 ?
C4 C4 N4 C4 17.1(5) 14_566 . . 48 ?
C4 C4 N4 C4 99.5(8) 13_665 . . 48 ?
C6 C4 N4 C4 -146(3) 45_566 . . 43_665 ?
C6 C4 N4 C4 -15.3(13) 14_566 . . 43_665 ?
C6 C4 N4 C4 -141.0(13) 13_665 . . 43_665 ?
C4 C4 N4 C4 -137.0(4) 48 . . 43_665 ?
C6 C4 N4 C4 -28.8(8) 48 . . 43_665 ?
C5 C4 N4 C4 -78.7(4) . . . 43_665 ?
C4 C4 N4 C4 -119.9(5) 14_566 . . 43_665 ?
C4 C4 N4 C4 -37.5(5) 13_665 . . 43_665 ?
C6 C4 N4 C4 -26(3) 45_566 . . 14_566 ?
C4 C4 N4 C4 119.9(5) 43_665 . . 14_566 ?
C6 C4 N4 C4 104.6(12) 14_566 . . 14_566 ?
C6 C4 N4 C4 -21.1(15) 13_665 . . 14_566 ?
C4 C4 N4 C4 -17.1(5) 48 . . 14_566 ?
C6 C4 N4 C4 91.2(7) 48 . . 14_566 ?
C5 C4 N4 C4 41.2(3) . . . 14_566 ?
C4 C4 N4 C4 82.4(6) 13_665 . . 14_566 ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.062

