# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mpy97f
_database_code_depnum_ccdc_archive 'CCDC 1879835'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 Co N6 S1.50 Se0.50'
_chemical_formula_weight         515.06

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   12.3427(5)
_cell_length_b                   13.0507(4)
_cell_length_c                   14.9969(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.661(3)
_cell_angle_gamma                90
_cell_volume                     2301.86(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    13360
_cell_measurement_theta_min      2.331
_cell_measurement_theta_max      28.002

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.697
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_T_max  0.8030
_exptl_absorpt_process_details   'X-red and X-Shape(STOE, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13360
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         28.002
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2772
_reflns_number_gt                2305
_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       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'XCIF (Sheldrick, 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)+(0.0560P)²+2.5422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2772
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1084
_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 0.7500 0.2500 0.5000 0.04365(18) Uani 1 2 d S . P . .
N1 N 0.61256(19) 0.16957(19) 0.51925(17) 0.0513(5) Uani 1 1 d . . . . .
C1 C 0.5336(2) 0.1595(2) 0.54498(18) 0.0467(6) Uani 1 1 d . . . . .
S1 S 0.4313(3) 0.1453(5) 0.5897(5) 0.0508(7) Uani 0.748(3) 1 d . . P A 1
Se1 Se 0.4055(4) 0.1496(6) 0.5779(5) 0.0463(8) Uani 0.252(3) 1 d . . P A 2
N11 N 0.63476(19) 0.37681(18) 0.43820(16) 0.0483(5) Uani 1 1 d . . . . .
C11 C 0.6672(3) 0.4745(2) 0.4514(2) 0.0558(7) Uani 1 1 d . . . . .
H11 H 0.7443 0.4885 0.4852 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5954(3) 0.5564(3) 0.4187(2) 0.0645(8) Uani 1 1 d . . . . .
H12 H 0.6221 0.6248 0.4307 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4839(3) 0.5363(3) 0.3682(2) 0.0679(9) Uani 1 1 d . . . . .
H13 H 0.4321 0.5907 0.3445 0.082 Uiso 1 1 calc R U . . .
C14 C 0.4493(3) 0.4367(3) 0.3528(2) 0.0668(8) Uani 1 1 d . . . . .
H14 H 0.3732 0.4210 0.3176 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5259(2) 0.3591(3) 0.3887(2) 0.0568(7) Uani 1 1 d . . . . .
H15 H 0.5006 0.2902 0.3780 0.068 Uiso 1 1 calc R U . . .
N21 N 0.78856(18) 0.31283(18) 0.64299(15) 0.0470(5) Uani 1 1 d . . . . .
C21 C 0.8435(2) 0.4021(2) 0.6664(2) 0.0530(6) Uani 1 1 d . . . . .
H21 H 0.8698 0.4361 0.6209 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8638(3) 0.4473(3) 0.7535(2) 0.0587(7) Uani 1 1 d . . . . .
H22 H 0.9008 0.5118 0.7664 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8296(3) 0.3974(3) 0.8209(2) 0.0629(8) Uani 1 1 d . . . . .
H23 H 0.8435 0.4260 0.8816 0.075 Uiso 1 1 calc R U . . .
C24 C 0.7742(3) 0.3043(3) 0.7982(2) 0.0639(8) Uani 1 1 d . . . . .
H24 H 0.7496 0.2677 0.8434 0.077 Uiso 1 1 calc R U . . .
C25 C 0.7553(2) 0.2653(2) 0.7097(2) 0.0544(7) Uani 1 1 d . . . . .
H25 H 0.7167 0.2016 0.6950 0.065 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 N1 2.088(2) 7_656 ?
Co1 N1 2.088(2) . ?
Co1 N11 2.196(2) 7_656 ?
Co1 N11 2.196(2) . ?
Co1 N21 2.209(2) . ?
Co1 N21 2.209(2) 7_656 ?
N1 C1 1.160(4) . ?
C1 S1 1.610(6) . ?
C1 Se1 1.798(7) . ?
N11 C11 1.333(4) . ?
N11 C15 1.344(4) . ?
C11 C12 1.380(4) . ?
C12 C13 1.381(5) . ?
C13 C14 1.365(5) . ?
C14 C15 1.378(4) . ?
N21 C21 1.340(4) . ?
N21 C25 1.343(4) . ?
C21 C22 1.386(4) . ?
C22 C23 1.372(5) . ?
C23 C24 1.385(5) . ?
C24 C25 1.374(4) . ?

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 Co1 N1 180.0 7_656 . ?
N1 Co1 N11 89.30(9) 7_656 7_656 ?
N1 Co1 N11 90.70(9) . 7_656 ?
N1 Co1 N11 90.70(9) 7_656 . ?
N1 Co1 N11 89.30(9) . . ?
N11 Co1 N11 180.00(10) 7_656 . ?
N1 Co1 N21 90.16(9) 7_656 . ?
N1 Co1 N21 89.84(9) . . ?
N11 Co1 N21 87.06(8) 7_656 . ?
N11 Co1 N21 92.94(8) . . ?
N1 Co1 N21 89.84(9) 7_656 7_656 ?
N1 Co1 N21 90.16(9) . 7_656 ?
N11 Co1 N21 92.94(8) 7_656 7_656 ?
N11 Co1 N21 87.06(8) . 7_656 ?
N21 Co1 N21 180.00(12) . 7_656 ?
C1 N1 Co1 154.6(2) . . ?
N1 C1 S1 175.1(3) . . ?
N1 C1 Se1 175.8(3) . . ?
C11 N11 C15 116.8(3) . . ?
C11 N11 Co1 122.07(19) . . ?
C15 N11 Co1 121.0(2) . . ?
N11 C11 C12 123.8(3) . . ?
C11 C12 C13 118.3(3) . . ?
C14 C13 C12 118.8(3) . . ?
C13 C14 C15 119.4(3) . . ?
N11 C15 C14 122.8(3) . . ?
C21 N21 C25 116.8(3) . . ?
C21 N21 Co1 121.34(19) . . ?
C25 N21 Co1 121.8(2) . . ?
N21 C21 C22 123.3(3) . . ?
C23 C22 C21 119.0(3) . . ?
C22 C23 C24 118.3(3) . . ?
C25 C24 C23 119.3(3) . . ?
N21 C25 C24 123.3(3) . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.058

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_mpy32f
_database_code_depnum_ccdc_archive 'CCDC 1879839'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 Co N6 S1.11 Se0.89'
_chemical_formula_weight         533.35

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   12.3648(5)
_cell_length_b                   13.1112(4)
_cell_length_c                   15.0007(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.097(3)
_cell_angle_gamma                90
_cell_volume                     2311.57(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    16009
_cell_measurement_theta_min      2.327
_cell_measurement_theta_max      28.003

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.269
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4240
_exptl_absorpt_correction_T_max  0.7868
_exptl_absorpt_process_details   'X-red and X-Shape(STOE, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16009
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         28.003
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2786
_reflns_number_gt                2485
_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       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'XCIF (Sheldrick, 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)+(0.0490P)²+2.0697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2786
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.03344(15) Uani 1 2 d S . P . .
N1 N 0.61319(15) 0.17004(15) 0.51946(14) 0.0407(4) Uani 1 1 d . . . . .
C1 C 0.53373(18) 0.16013(16) 0.54468(14) 0.0364(4) Uani 1 1 d . . . . .
S1 S 0.4302(7) 0.1457(7) 0.5914(6) 0.0439(10) Uani 0.556(3) 1 d . . P A 1
Se1 Se 0.4113(4) 0.1500(3) 0.5804(3) 0.0421(6) Uani 0.444(3) 1 d . . P A 2
N11 N 0.63430(15) 0.37581(14) 0.43774(13) 0.0379(4) Uani 1 1 d . . . . .
C11 C 0.6669(2) 0.47309(18) 0.45082(18) 0.0455(5) Uani 1 1 d . . . . .
H11 H 0.7441 0.4873 0.4847 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5942(3) 0.5545(2) 0.4176(2) 0.0530(6) Uani 1 1 d . . . . .
H12 H 0.6208 0.6227 0.4291 0.064 Uiso 1 1 calc R U . . .
C13 C 0.4827(3) 0.5348(2) 0.3677(2) 0.0574(7) Uani 1 1 d . . . . .
H13 H 0.4306 0.5890 0.3443 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4481(2) 0.4348(2) 0.3523(2) 0.0556(6) Uani 1 1 d . . . . .
H14 H 0.3718 0.4190 0.3172 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5256(2) 0.3576(2) 0.38843(18) 0.0459(5) Uani 1 1 d . . . . .
H15 H 0.5006 0.2888 0.3778 0.055 Uiso 1 1 calc R U . . .
N21 N 0.78872(15) 0.31318(14) 0.64272(13) 0.0367(4) Uani 1 1 d . . . . .
C21 C 0.84348(19) 0.40213(18) 0.66589(17) 0.0423(5) Uani 1 1 d . . . . .
H21 H 0.8698 0.4356 0.6204 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8637(2) 0.4478(2) 0.75271(18) 0.0486(5) Uani 1 1 d . . . . .
H22 H 0.9008 0.5121 0.7654 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8294(2) 0.3987(2) 0.82037(18) 0.0529(6) Uani 1 1 d . . . . .
H23 H 0.8432 0.4278 0.8809 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7745(2) 0.3063(2) 0.79811(18) 0.0526(6) Uani 1 1 d . . . . .
H24 H 0.7499 0.2704 0.8434 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7555(2) 0.26621(19) 0.70937(17) 0.0436(5) Uani 1 1 d . . . . .
H25 H 0.7172 0.2026 0.6949 0.052 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 N1 2.0862(18) . ?
Co1 N1 2.0863(18) 7_656 ?
Co1 N11 2.1930(17) . ?
Co1 N11 2.1931(17) 7_656 ?
Co1 N21 2.2050(18) 7_656 ?
Co1 N21 2.2050(18) . ?
N1 C1 1.165(3) . ?
C1 S1 1.650(9) . ?
C1 Se1 1.760(5) . ?
N11 C11 1.334(3) . ?
N11 C15 1.339(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.373(4) . ?
C13 C14 1.376(4) . ?
C14 C15 1.383(3) . ?
N21 C21 1.339(3) . ?
N21 C25 1.343(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.375(4) . ?
C23 C24 1.379(4) . ?
C24 C25 1.382(4) . ?

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 Co1 N1 180.0 . 7_656 ?
N1 Co1 N11 89.29(7) . . ?
N1 Co1 N11 90.72(7) 7_656 . ?
N1 Co1 N11 90.71(7) . 7_656 ?
N1 Co1 N11 89.29(7) 7_656 7_656 ?
N11 Co1 N11 180.0 . 7_656 ?
N1 Co1 N21 90.35(7) . 7_656 ?
N1 Co1 N21 89.65(7) 7_656 7_656 ?
N11 Co1 N21 87.30(7) . 7_656 ?
N11 Co1 N21 92.70(7) 7_656 7_656 ?
N1 Co1 N21 89.65(7) . . ?
N1 Co1 N21 90.35(7) 7_656 . ?
N11 Co1 N21 92.70(7) . . ?
N11 Co1 N21 87.30(7) 7_656 . ?
N21 Co1 N21 180.0 7_656 . ?
C1 N1 Co1 154.70(18) . . ?
N1 C1 S1 174.1(4) . . ?
N1 C1 Se1 177.6(2) . . ?
C11 N11 C15 117.2(2) . . ?
C11 N11 Co1 121.95(15) . . ?
C15 N11 Co1 120.73(16) . . ?
N11 C11 C12 123.4(2) . . ?
C13 C12 C11 118.7(3) . . ?
C12 C13 C14 118.5(2) . . ?
C13 C14 C15 119.4(3) . . ?
N11 C15 C14 122.7(2) . . ?
C21 N21 C25 116.9(2) . . ?
C21 N21 Co1 121.27(15) . . ?
C25 N21 Co1 121.75(16) . . ?
N21 C21 C22 123.4(2) . . ?
C23 C22 C21 119.0(3) . . ?
C22 C23 C24 118.3(2) . . ?
C23 C24 C25 119.4(2) . . ?
N21 C25 C24 122.9(2) . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.063

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_mpy33f
_database_code_depnum_ccdc_archive 'CCDC 1879836'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 Co N6 S0.64 Se1.36'
_chemical_formula_weight         555.04

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   12.3895(3)
_cell_length_b                   13.1754(3)
_cell_length_c                   15.0176(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.230(2)
_cell_angle_gamma                90
_cell_volume                     2328.38(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    18308
_cell_measurement_theta_min      2.321
_cell_measurement_theta_max      28.004

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1110
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.934
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5225
_exptl_absorpt_correction_T_max  0.7177
_exptl_absorpt_process_details   'X-red and X-Shape(STOE, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18308
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         28.004
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2810
_reflns_number_gt                2523
_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       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'XCIF (Sheldrick, 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)+(0.0530P)²+1.6422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2810
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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 0.03512(13) Uani 1 2 d S . P . .
N1 N 0.61360(15) 0.17015(15) 0.51964(14) 0.0421(4) Uani 1 1 d . . . . .
C1 C 0.53459(18) 0.16060(15) 0.54418(15) 0.0381(4) Uani 1 1 d . . . . .
S1 S 0.4302(10) 0.1447(8) 0.5928(8) 0.0488(17) Uani 0.320(3) 1 d . . P A 1
Se1 Se 0.41337(19) 0.15043(12) 0.58185(14) 0.0461(3) Uani 0.680(3) 1 d . . P A
2
N11 N 0.63383(15) 0.37470(14) 0.43716(13) 0.0394(4) Uani 1 1 d . . . . .
C11 C 0.6665(2) 0.47162(18) 0.44966(17) 0.0474(5) Uani 1 1 d . . . . .
H11 H 0.7438 0.4859 0.4830 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5935(2) 0.5525(2) 0.41653(19) 0.0554(6) Uani 1 1 d . . . . .
H12 H 0.6202 0.6204 0.4278 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4819(2) 0.5328(2) 0.3670(2) 0.0593(7) Uani 1 1 d . . . . .
H13 H 0.4298 0.5866 0.3435 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4472(2) 0.4331(2) 0.3524(2) 0.0580(6) Uani 1 1 d . . . . .
H14 H 0.3708 0.4171 0.3179 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5249(2) 0.35674(18) 0.38849(18) 0.0483(5) Uani 1 1 d . . . . .
H15 H 0.4999 0.2883 0.3783 0.058 Uiso 1 1 calc R U . . .
N21 N 0.78878(14) 0.31368(14) 0.64244(12) 0.0382(4) Uani 1 1 d . . . . .
C21 C 0.84325(19) 0.40207(18) 0.66531(16) 0.0442(5) Uani 1 1 d . . . . .
H21 H 0.8694 0.4351 0.6197 0.053 Uiso 1 1 calc R U . . .
C22 C 0.8638(2) 0.4483(2) 0.75208(17) 0.0501(5) Uani 1 1 d . . . . .
H22 H 0.9010 0.5122 0.7644 0.060 Uiso 1 1 calc R U . . .
C23 C 0.8295(2) 0.4003(2) 0.81967(17) 0.0534(6) Uani 1 1 d . . . . .
H23 H 0.8431 0.4298 0.8799 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7746(2) 0.3078(2) 0.79769(18) 0.0543(6) Uani 1 1 d . . . . .
H24 H 0.7501 0.2724 0.8430 0.065 Uiso 1 1 calc R U . . .
C25 C 0.7558(2) 0.26748(19) 0.70936(17) 0.0454(5) Uani 1 1 d . . . . .
H25 H 0.7177 0.2041 0.6952 0.054 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 N1 2.0884(18) 7_656 ?
Co1 N1 2.0885(18) . ?
Co1 N11 2.1935(18) . ?
Co1 N11 2.1935(18) 7_656 ?
Co1 N21 2.2062(18) 7_656 ?
Co1 N21 2.2063(18) . ?
N1 C1 1.156(3) . ?
C1 S1 1.686(11) . ?
C1 Se1 1.768(3) . ?
N11 C11 1.335(3) . ?
N11 C15 1.340(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.375(4) . ?
C13 C14 1.377(4) . ?
C14 C15 1.380(3) . ?
N21 C21 1.336(3) . ?
N21 C25 1.343(3) . ?
C21 C22 1.388(3) . ?
C22 C23 1.371(4) . ?
C23 C24 1.386(4) . ?
C24 C25 1.379(4) . ?

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 Co1 N1 180.0 7_656 . ?
N1 Co1 N11 90.74(7) 7_656 . ?
N1 Co1 N11 89.26(7) . . ?
N1 Co1 N11 89.26(7) 7_656 7_656 ?
N1 Co1 N11 90.74(7) . 7_656 ?
N11 Co1 N11 180.0 . 7_656 ?
N1 Co1 N21 89.71(7) 7_656 7_656 ?
N1 Co1 N21 90.29(7) . 7_656 ?
N11 Co1 N21 87.31(7) . 7_656 ?
N11 Co1 N21 92.69(7) 7_656 7_656 ?
N1 Co1 N21 90.29(7) 7_656 . ?
N1 Co1 N21 89.71(7) . . ?
N11 Co1 N21 92.69(7) . . ?
N11 Co1 N21 87.31(7) 7_656 . ?
N21 Co1 N21 180.00(4) 7_656 . ?
C1 N1 Co1 154.62(18) . . ?
N1 C1 S1 173.2(4) . . ?
N1 C1 Se1 178.1(2) . . ?
C11 N11 C15 117.1(2) . . ?
C11 N11 Co1 121.78(15) . . ?
C15 N11 Co1 121.06(15) . . ?
N11 C11 C12 123.4(2) . . ?
C13 C12 C11 118.8(2) . . ?
C12 C13 C14 118.5(2) . . ?
C13 C14 C15 119.2(2) . . ?
N11 C15 C14 123.0(2) . . ?
C21 N21 C25 116.8(2) . . ?
C21 N21 Co1 121.33(15) . . ?
C25 N21 Co1 121.88(16) . . ?
N21 C21 C22 123.6(2) . . ?
C23 C22 C21 119.0(2) . . ?
C22 C23 C24 118.2(2) . . ?
C25 C24 C23 119.4(2) . . ?
N21 C25 C24 123.1(2) . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.060

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_mpy32fa
_database_code_depnum_ccdc_archive 'CCDC 1879838'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 Co N6 S0.98 Se1.02'
_chemical_formula_weight         539.33

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   12.3704(5)
_cell_length_b                   13.1326(6)
_cell_length_c                   15.0005(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.016(3)
_cell_angle_gamma                90
_cell_volume                     2317.43(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    13979
_cell_measurement_theta_min      2.324
_cell_measurement_theta_max      27.994

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1085
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.452
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4831
_exptl_absorpt_correction_T_max  0.8003
_exptl_absorpt_process_details   'X-red and X-Shape(STOE, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13979
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2792
_reflns_number_gt                2431
_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       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'XCIF (Sheldrick, 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)+(0.0239P)²+1.5503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2792
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.7500 0.2500 0.5000 0.02884(11) Uani 1 2 d S . P . .
N1 N 0.61346(14) 0.17007(13) 0.51949(12) 0.0359(4) Uani 1 1 d . . . . .
C1 C 0.53421(15) 0.16040(14) 0.54451(13) 0.0310(4) Uani 1 1 d . . . . .
S1 S 0.4283(10) 0.1468(7) 0.5916(7) 0.0428(14) Uani 0.494(2) 1 d . . P A 1
Se1 Se 0.4128(4) 0.1497(2) 0.5811(3) 0.0389(5) Uani 0.506(2) 1 d . . P A 2
N11 N 0.63426(13) 0.37556(12) 0.43765(12) 0.0330(3) Uani 1 1 d . . . . .
C11 C 0.66670(19) 0.47294(16) 0.45045(16) 0.0408(5) Uani 1 1 d . . . . .
H11 H 0.7439 0.4872 0.4840 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5942(2) 0.55395(17) 0.41756(19) 0.0494(5) Uani 1 1 d . . . . .
H12 H 0.6210 0.6220 0.4291 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4827(2) 0.5345(2) 0.36784(18) 0.0530(6) Uani 1 1 d . . . . .
H13 H 0.4308 0.5887 0.3445 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4481(2) 0.4346(2) 0.35265(19) 0.0514(6) Uani 1 1 d . . . . .
H14 H 0.3718 0.4188 0.3177 0.062 Uiso 1 1 calc R U . . .
C15 C 0.52519(17) 0.35743(18) 0.38855(16) 0.0422(5) Uani 1 1 d . . . . .
H15 H 0.5001 0.2888 0.3781 0.051 Uiso 1 1 calc R U . . .
N21 N 0.78880(13) 0.31332(12) 0.64266(11) 0.0324(3) Uani 1 1 d . . . . .
C21 C 0.84347(17) 0.40199(16) 0.66581(15) 0.0376(4) Uani 1 1 d . . . . .
H21 H 0.8697 0.4354 0.6202 0.045 Uiso 1 1 calc R U . . .
C22 C 0.86392(19) 0.44780(19) 0.75253(16) 0.0445(5) Uani 1 1 d . . . . .
H22 H 0.9011 0.5119 0.7651 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8295(2) 0.3990(2) 0.82007(16) 0.0475(5) Uani 1 1 d . . . . .
H23 H 0.8432 0.4281 0.8805 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7744(2) 0.3067(2) 0.79805(16) 0.0476(5) Uani 1 1 d . . . . .
H24 H 0.7496 0.2711 0.8433 0.057 Uiso 1 1 calc R U . . .
C25 C 0.75585(18) 0.26670(17) 0.70942(15) 0.0396(4) Uani 1 1 d . . . . .
H25 H 0.7179 0.2031 0.6951 0.048 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 N1 2.0846(16) 7_656 ?
Co1 N1 2.0846(16) . ?
Co1 N11 2.1944(15) . ?
Co1 N11 2.1944(15) 7_656 ?
Co1 N21 2.2059(16) . ?
Co1 N21 2.2059(16) 7_656 ?
N1 C1 1.160(2) . ?
C1 S1 1.679(10) . ?
C1 Se1 1.756(4) . ?
N11 C11 1.336(3) . ?
N11 C15 1.344(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.374(4) . ?
C13 C14 1.377(4) . ?
C14 C15 1.381(3) . ?
N21 C21 1.337(3) . ?
N21 C25 1.340(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.373(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.381(3) . ?

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 Co1 N1 180.0 7_656 . ?
N1 Co1 N11 90.69(6) 7_656 . ?
N1 Co1 N11 89.31(6) . . ?
N1 Co1 N11 89.31(6) 7_656 7_656 ?
N1 Co1 N11 90.69(6) . 7_656 ?
N11 Co1 N11 180.00(5) . 7_656 ?
N1 Co1 N21 90.21(6) 7_656 . ?
N1 Co1 N21 89.79(6) . . ?
N11 Co1 N21 92.73(6) . . ?
N11 Co1 N21 87.27(6) 7_656 . ?
N1 Co1 N21 89.79(6) 7_656 7_656 ?
N1 Co1 N21 90.21(6) . 7_656 ?
N11 Co1 N21 87.27(6) . 7_656 ?
N11 Co1 N21 92.73(6) 7_656 7_656 ?
N21 Co1 N21 180.0 . 7_656 ?
C1 N1 Co1 154.55(16) . . ?
N1 C1 S1 174.3(4) . . ?
N1 C1 Se1 178.2(2) . . ?
C11 N11 C15 117.03(18) . . ?
C11 N11 Co1 122.05(14) . . ?
C15 N11 Co1 120.84(14) . . ?
N11 C11 C12 123.6(2) . . ?
C13 C12 C11 118.9(2) . . ?
C12 C13 C14 118.4(2) . . ?
C13 C14 C15 119.5(2) . . ?
N11 C15 C14 122.6(2) . . ?
C21 N21 C25 116.75(18) . . ?
C21 N21 Co1 121.39(13) . . ?
C25 N21 Co1 121.83(14) . . ?
N21 C21 C22 123.6(2) . . ?
C23 C22 C21 118.8(2) . . ?
C22 C23 C24 118.4(2) . . ?
C23 C24 C25 119.2(2) . . ?
N21 C25 C24 123.2(2) . . ?

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.049

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_mpy33fa
_database_code_depnum_ccdc_archive 'CCDC 1879837'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 Co N6 S0.68 Se1.32'
_chemical_formula_weight         553.40

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   12.3922(7)
_cell_length_b                   13.1777(4)
_cell_length_c                   15.0173(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.244(4)
_cell_angle_gamma                90
_cell_volume                     2329.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.320
_cell_measurement_theta_max      28.000

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             1107
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.882
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4795
_exptl_absorpt_correction_T_max  0.7185
_exptl_absorpt_process_details   'X-red and X-Shape(STOE, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9945
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2797
_reflns_number_gt                2414
_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       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'XCIF (Sheldrick, 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)+(0.0313P)²+2.9280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2797
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.03114(13) Uani 1 2 d S . P . .
N1 N 0.61348(16) 0.17031(16) 0.51950(14) 0.0380(4) Uani 1 1 d . . . . .
C1 C 0.53442(19) 0.16070(17) 0.54417(14) 0.0338(4) Uani 1 1 d . . . . .
S1 S 0.4226(11) 0.1558(8) 0.5996(6) 0.0335(11) Uani 0.339(3) 1 d . . P A 1
Se1 Se 0.4149(2) 0.14818(19) 0.58032(14) 0.0417(4) Uani 0.661(3) 1 d . . P A 2
N11 N 0.63384(16) 0.37475(15) 0.43740(13) 0.0350(4) Uani 1 1 d . . . . .
C11 C 0.6665(2) 0.47187(19) 0.44973(18) 0.0436(6) Uani 1 1 d . . . . .
H11 H 0.7437 0.4861 0.4830 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5939(3) 0.5526(2) 0.4167(2) 0.0515(6) Uani 1 1 d . . . . .
H12 H 0.6205 0.6205 0.4278 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4821(3) 0.5326(2) 0.3673(2) 0.0545(7) Uani 1 1 d . . . . .
H13 H 0.4299 0.5864 0.3438 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4475(2) 0.4332(2) 0.3526(2) 0.0542(7) Uani 1 1 d . . . . .
H14 H 0.3711 0.4173 0.3181 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5250(2) 0.3569(2) 0.38861(18) 0.0441(5) Uani 1 1 d . . . . .
H15 H 0.5001 0.2885 0.3783 0.053 Uiso 1 1 calc R U . . .
N21 N 0.78880(16) 0.31362(15) 0.64260(13) 0.0346(4) Uani 1 1 d . . . . .
C21 C 0.8435(2) 0.40210(19) 0.66542(17) 0.0400(5) Uani 1 1 d . . . . .
H21 H 0.8697 0.4351 0.6198 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8640(2) 0.4482(2) 0.75222(18) 0.0462(6) Uani 1 1 d . . . . .
H22 H 0.9013 0.5121 0.7648 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8294(2) 0.3998(2) 0.81950(18) 0.0495(6) Uani 1 1 d . . . . .
H23 H 0.8431 0.4291 0.8799 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7742(2) 0.3077(2) 0.79768(18) 0.0497(6) Uani 1 1 d . . . . .
H24 H 0.7494 0.2725 0.8430 0.060 Uiso 1 1 calc R U . . .
C25 C 0.7555(2) 0.2674(2) 0.70920(17) 0.0417(5) Uani 1 1 d . . . . .
H25 H 0.7174 0.2041 0.6949 0.050 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 N1 2.0882(19) 7_656 ?
Co1 N1 2.0883(19) . ?
Co1 N11 2.1934(19) . ?
Co1 N11 2.1934(19) 7_656 ?
Co1 N21 2.2081(18) . ?
Co1 N21 2.2081(18) 7_656 ?
N1 C1 1.158(3) . ?
C1 Se1 1.738(4) . ?
C1 S1 1.828(12) . ?
N11 C11 1.337(3) . ?
N11 C15 1.339(3) . ?
C11 C12 1.381(4) . ?
C12 C13 1.376(4) . ?
C13 C14 1.374(5) . ?
C14 C15 1.379(4) . ?
N21 C21 1.338(3) . ?
N21 C25 1.342(3) . ?
C21 C22 1.388(3) . ?
C22 C23 1.372(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.381(4) . ?

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 Co1 N1 180.0 7_656 . ?
N1 Co1 N11 90.85(8) 7_656 . ?
N1 Co1 N11 89.15(8) . . ?
N1 Co1 N11 89.15(8) 7_656 7_656 ?
N1 Co1 N11 90.85(8) . 7_656 ?
N11 Co1 N11 180.00(7) . 7_656 ?
N1 Co1 N21 90.29(7) 7_656 . ?
N1 Co1 N21 89.71(7) . . ?
N11 Co1 N21 92.61(7) . . ?
N11 Co1 N21 87.39(7) 7_656 . ?
N1 Co1 N21 89.71(7) 7_656 7_656 ?
N1 Co1 N21 90.29(7) . 7_656 ?
N11 Co1 N21 87.39(7) . 7_656 ?
N11 Co1 N21 92.61(7) 7_656 7_656 ?
N21 Co1 N21 180.0 . 7_656 ?
C1 N1 Co1 154.65(19) . . ?
N1 C1 Se1 179.1(2) . . ?
N1 C1 S1 171.1(4) . . ?
C11 N11 C15 116.9(2) . . ?
C11 N11 Co1 121.90(16) . . ?
C15 N11 Co1 121.09(17) . . ?
N11 C11 C12 123.5(3) . . ?
C13 C12 C11 118.6(3) . . ?
C14 C13 C12 118.7(3) . . ?
C13 C14 C15 119.2(3) . . ?
N11 C15 C14 123.0(3) . . ?
C21 N21 C25 117.0(2) . . ?
C21 N21 Co1 121.21(15) . . ?
C25 N21 Co1 121.74(17) . . ?
N21 C21 C22 123.4(2) . . ?
C23 C22 C21 118.7(3) . . ?
C22 C23 C24 118.6(2) . . ?
C25 C24 C23 119.2(2) . . ?
N21 C25 C24 123.0(2) . . ?

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.055

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_mpy97a
_database_code_depnum_ccdc_archive 'CCDC 1879840'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 Co N6 S1.50 Se0.50'
_chemical_formula_weight         515.06

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   12.3437(5)
_cell_length_b                   13.0497(4)
_cell_length_c                   15.0003(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.640(3)
_cell_angle_gamma                90
_cell_volume                     2302.66(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    13897
_cell_measurement_theta_min      2.331
_cell_measurement_theta_max      28.001

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.697
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7398
_exptl_absorpt_correction_T_max  0.8174
_exptl_absorpt_process_details   'X-red and X-Shape(STOE, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13897
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         28.001
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2774
_reflns_number_gt                2210
_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       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'XCIF (Sheldrick, 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)+(0.0372P)²+2.1973P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2774
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.7500 0.2500 0.5000 0.04173(15) Uani 1 2 d S . P . .
N1 N 0.61282(17) 0.16972(17) 0.51919(16) 0.0495(5) Uani 1 1 d . . . . .
C1 C 0.5337(2) 0.15932(19) 0.54499(18) 0.0452(5) Uani 1 1 d . . . . .
S1 S 0.4287(6) 0.1447(7) 0.5905(6) 0.0520(10) Uani 0.743(3) 1 d . . P A 1
Se1 Se 0.4087(7) 0.1503(7) 0.5770(7) 0.0474(10) Uani 0.257(3) 1 d . . P A 2
N11 N 0.63468(17) 0.37674(16) 0.43833(15) 0.0465(5) Uani 1 1 d . . . . .
C11 C 0.6673(2) 0.4743(2) 0.4516(2) 0.0542(6) Uani 1 1 d . . . . .
H11 H 0.7443 0.4883 0.4854 0.065 Uiso 1 1 calc R U . . .
C12 C 0.5955(3) 0.5559(2) 0.4189(2) 0.0620(7) Uani 1 1 d . . . . .
H12 H 0.6223 0.6243 0.4310 0.074 Uiso 1 1 calc R U . . .
C13 C 0.4842(3) 0.5364(3) 0.3684(2) 0.0659(8) Uani 1 1 d . . . . .
H13 H 0.4326 0.5910 0.3449 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4495(2) 0.4364(2) 0.3529(2) 0.0646(8) Uani 1 1 d . . . . .
H14 H 0.3734 0.4206 0.3176 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5260(2) 0.3590(2) 0.3888(2) 0.0548(6) Uani 1 1 d . . . . .
H15 H 0.5009 0.2900 0.3781 0.066 Uiso 1 1 calc R U . . .
N21 N 0.78870(16) 0.31285(16) 0.64302(15) 0.0452(5) Uani 1 1 d . . . . .
C21 C 0.8436(2) 0.4021(2) 0.66659(19) 0.0502(6) Uani 1 1 d . . . . .
H21 H 0.8698 0.4363 0.6212 0.060 Uiso 1 1 calc R U . . .
C22 C 0.8639(2) 0.4470(2) 0.7537(2) 0.0570(7) Uani 1 1 d . . . . .
H22 H 0.9013 0.5114 0.7667 0.068 Uiso 1 1 calc R U . . .
C23 C 0.8293(2) 0.3973(3) 0.8208(2) 0.0609(7) Uani 1 1 d . . . . .
H23 H 0.8428 0.4260 0.8814 0.073 Uiso 1 1 calc R U . . .
C24 C 0.7742(2) 0.3043(3) 0.7981(2) 0.0619(7) Uani 1 1 d . . . . .
H24 H 0.7497 0.2677 0.8433 0.074 Uiso 1 1 calc R U . . .
C25 C 0.7550(2) 0.2653(2) 0.7095(2) 0.0527(6) Uani 1 1 d . . . . .
H25 H 0.7162 0.2017 0.6946 0.063 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 N1 2.084(2) . ?
Co1 N1 2.084(2) 7_656 ?
Co1 N11 2.195(2) . ?
Co1 N11 2.195(2) 7_656 ?
Co1 N21 2.210(2) . ?
Co1 N21 2.210(2) 7_656 ?
N1 C1 1.163(3) . ?
C1 S1 1.649(9) . ?
C1 Se1 1.754(10) . ?
N11 C11 1.332(3) . ?
N11 C15 1.342(3) . ?
C11 C12 1.377(4) . ?
C12 C13 1.377(4) . ?
C13 C14 1.372(5) . ?
C14 C15 1.376(4) . ?
N21 C21 1.340(3) . ?
N21 C25 1.343(3) . ?
C21 C22 1.383(4) . ?
C22 C23 1.371(4) . ?
C23 C24 1.382(5) . ?
C24 C25 1.376(4) . ?

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 Co1 N1 180.0 . 7_656 ?
N1 Co1 N11 89.24(8) . . ?
N1 Co1 N11 90.76(8) 7_656 . ?
N1 Co1 N11 90.76(8) . 7_656 ?
N1 Co1 N11 89.24(8) 7_656 7_656 ?
N11 Co1 N11 180.0 . 7_656 ?
N1 Co1 N21 89.89(8) . . ?
N1 Co1 N21 90.10(8) 7_656 . ?
N11 Co1 N21 92.94(8) . . ?
N11 Co1 N21 87.06(8) 7_656 . ?
N1 Co1 N21 90.10(8) . 7_656 ?
N1 Co1 N21 89.90(8) 7_656 7_656 ?
N11 Co1 N21 87.06(8) . 7_656 ?
N11 Co1 N21 92.94(8) 7_656 7_656 ?
N21 Co1 N21 180.00(15) . 7_656 ?
C1 N1 Co1 154.8(2) . . ?
N1 C1 S1 175.2(3) . . ?
N1 C1 Se1 175.5(4) . . ?
C11 N11 C15 117.0(2) . . ?
C11 N11 Co1 121.95(18) . . ?
C15 N11 Co1 120.99(18) . . ?
N11 C11 C12 123.6(3) . . ?
C13 C12 C11 118.7(3) . . ?
C14 C13 C12 118.5(3) . . ?
C13 C14 C15 119.3(3) . . ?
N11 C15 C14 122.9(3) . . ?
C21 N21 C25 116.8(2) . . ?
C21 N21 Co1 121.48(18) . . ?
C25 N21 Co1 121.64(18) . . ?
N21 C21 C22 123.4(3) . . ?
C23 C22 C21 119.0(3) . . ?
C22 C23 C24 118.3(3) . . ?
C25 C24 C23 119.4(3) . . ?
N21 C25 C24 123.0(3) . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.049

_shelxl_version_number           2014-3

