# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_2-298K
_database_code_depnum_ccdc_archive 'CCDC 1533744'
_audit_update_record             
;
2017-02-20 deposited with the CCDC.
2017-06-05 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         '2(C3 H0.50 Cd0.50 Cl Co0.50 N3), 2(C3 H5 N2)'
_chemical_formula_sum            'C12 H11 Cd Cl2 Co N10'
_chemical_formula_weight         537.55

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_H-M_alt        'P 4/n m m'
_space_group_name_Hall           '-P 4a 2a'

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

_cell_length_a                   15.248(3)
_cell_length_b                   15.248(3)
_cell_length_c                   8.6679(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2015.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    510
_cell_measurement_theta_min      2.3713
_cell_measurement_theta_max      27.5022

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.161
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13544
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1307
_reflns_number_gt                1062
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²+18.3179P] 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         1307
_refine_ls_number_parameters     97
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1752
_refine_ls_wR_factor_gt          0.1667
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.134
_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
Cd1 Cd 0.0000 0.0000 1.0000 0.0188(3) Uani 1 4 d S T P . .
Co1 Co 0.2500 -0.2500 1.0000 0.0146(4) Uani 1 8 d S TU P . .
Co2 Co 0.2500 0.2500 1.0445(2) 0.0147(4) Uani 1 8 d S TU P . .
Cl1 Cl -0.02297(15) -0.02297(15) 1.2906(3) 0.0479(7) Uani 1 2 d S T P . .
N1 N 0.2500 -0.2500 0.6505(11) 0.0205(11) Uani 1 4 d S TU P . .
H1 H 0.2500 -0.2500 0.5000 0.025 Uiso 1 8 d R U P . .
N2 N 0.1089(3) -0.1089(3) 1.0000 0.0194(8) Uani 1 2 d S TU P . .
N3 N 0.1086(3) 0.1086(3) 1.0445(7) 0.0185(8) Uani 1 2 d S TU P . .
N4 N 0.2500 0.2500 1.3927(15) 0.0185(12) Uani 1 8 d S TU P . .
N5 N 0.2500 0.2500 0.6929(15) 0.0186(12) Uani 1 8 d DS TU P . .
H2 H 0.2500 0.2500 0.5835 0.022 Uiso 1 8 d DR U P . .
C1 C 0.2500 -0.2500 0.7803(12) 0.0161(7) Uani 1 4 d S TU P . .
C2 C 0.1612(4) -0.1612(4) 1.0000 0.0172(6) Uani 1 2 d S TU P . .
C3 C 0.1612(4) 0.1612(4) 1.0438(8) 0.0168(6) Uani 1 2 d S TU P . .
C4 C 0.2500 0.2500 1.2640(17) 0.0157(7) Uani 1 8 d S TU P . .
C5 C 0.2500 0.2500 0.8245(16) 0.0157(7) Uani 1 8 d S TU P . .
C8 C 0.5094(10) 0.2500 0.303(2) 0.092(3) Uani 1 2 d DS TU P . .
H8A H 0.5135 0.2655 0.1964 0.110 Uiso 0.5 1 d R U P . .
C6 C 0.5006(10) 0.2500 0.550(3) 0.092(3) Uani 1 2 d DS TU P . .
H6B H 0.4944 0.2710 0.6538 0.111 Uiso 0.5 1 d R U P . .
N6 N 0.5080(14) 0.1695(7) 0.368(2) 0.092(3) Uani 0.5 1 d D U P . .
H6A H 0.5088 0.1209 0.3088 0.110 Uiso 0.5 1 d R U P . .
N7 N 0.5049(12) 0.1648(4) 0.520(2) 0.092(3) Uani 0.5 1 d D U P . .
H7A H 0.5061 0.1179 0.5831 0.111 Uiso 0.5 1 d R U P . .
C7 C 0.5046(15) 0.3059(12) 0.4270(17) 0.092(3) Uani 0.5 1 d D U P . .
H7B H 0.5040 0.3689 0.4270 0.110 Uiso 0.5 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
Cd1 N2 2.348(7) 9_557 ?
Cd1 N2 2.348(7) . ?
Cd1 N3 2.374(7) . ?
Cd1 N3 2.374(7) 9_557 ?
Cd1 Cl1 2.567(3) . ?
Cd1 Cl1 2.567(3) 9_557 ?
Co1 C1 1.904(10) 10_657 ?
Co1 C1 1.904(10) . ?
Co1 C2 1.914(8) . ?
Co1 C2 1.914(8) 12_557 ?
Co1 C2 1.914(8) 10_657 ?
Co1 C2 1.914(8) 3_545 ?
Co2 C4 1.902(15) . ?
Co2 C5 1.907(14) . ?
Co2 C3 1.915(8) 3 ?
Co2 C3 1.915(8) 4 ?
Co2 C3 1.915(8) 2 ?
Co2 C3 1.915(8) . ?
N1 C1 1.125(14) . ?
N1 H1 1.3049 . ?
N2 C2 1.129(10) . ?
N3 C3 1.134(10) . ?
N4 C4 1.12(2) . ?
N5 C5 1.140(19) . ?
N5 H2 0.9487 . ?
C8 N6 1.347(3) . ?
C8 N6 1.347(3) 15_565 ?
C8 C7 1.371(2) . ?
C8 C7 1.371(2) 15_565 ?
C8 H8A 0.9599 . ?
C6 N7 1.327(3) 15_565 ?
C6 N7 1.327(3) . ?
C6 C7 1.367(3) 15_565 ?
C6 C7 1.367(3) . ?
C6 H6B 0.9600 . ?
N6 C7 0.64(3) 15_565 ?
N6 N7 1.324(5) . ?
N6 H6A 0.8999 . ?
N7 C7 0.92(2) 15_565 ?
N7 H7A 0.9001 . ?
C7 N6 0.64(3) 15_565 ?
C7 N7 0.92(2) 15_565 ?
C7 C7 1.71(4) 15_565 ?
C7 H7B 0.9601 . ?

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
N2 Cd1 N2 180.0 9_557 . ?
N2 Cd1 N3 90.000(1) 9_557 . ?
N2 Cd1 N3 90.000(1) . . ?
N2 Cd1 N3 90.000(1) 9_557 9_557 ?
N2 Cd1 N3 90.000(1) . 9_557 ?
N3 Cd1 N3 180.0 . 9_557 ?
N2 Cd1 Cl1 90.0 9_557 . ?
N2 Cd1 Cl1 90.0 . . ?
N3 Cd1 Cl1 91.76(17) . . ?
N3 Cd1 Cl1 88.24(17) 9_557 . ?
N2 Cd1 Cl1 90.0 9_557 9_557 ?
N2 Cd1 Cl1 90.0 . 9_557 ?
N3 Cd1 Cl1 88.24(17) . 9_557 ?
N3 Cd1 Cl1 91.76(17) 9_557 9_557 ?
Cl1 Cd1 Cl1 180.0 . 9_557 ?
C1 Co1 C1 180.0 10_657 . ?
C1 Co1 C2 90.0 10_657 . ?
C1 Co1 C2 90.0 . . ?
C1 Co1 C2 90.000(1) 10_657 12_557 ?
C1 Co1 C2 90.000(2) . 12_557 ?
C2 Co1 C2 90.000(1) . 12_557 ?
C1 Co1 C2 90.000(1) 10_657 10_657 ?
C1 Co1 C2 90.000(1) . 10_657 ?
C2 Co1 C2 90.000(1) . 10_657 ?
C2 Co1 C2 180.0(2) 12_557 10_657 ?
C1 Co1 C2 90.0 10_657 3_545 ?
C1 Co1 C2 90.0 . 3_545 ?
C2 Co1 C2 180.0 . 3_545 ?
C2 Co1 C2 90.000(1) 12_557 3_545 ?
C2 Co1 C2 90.0 10_657 3_545 ?
C4 Co2 C5 180.0 . . ?
C4 Co2 C3 90.2(2) . 3 ?
C5 Co2 C3 89.8(2) . 3 ?
C4 Co2 C3 90.2(2) . 4 ?
C5 Co2 C3 89.8(2) . 4 ?
C3 Co2 C3 89.999(3) 3 4 ?
C4 Co2 C3 90.2(2) . 2 ?
C5 Co2 C3 89.8(2) . 2 ?
C3 Co2 C3 89.999(3) 3 2 ?
C3 Co2 C3 179.6(5) 4 2 ?
C4 Co2 C3 90.2(2) . . ?
C5 Co2 C3 89.8(2) . . ?
C3 Co2 C3 179.6(5) 3 . ?
C3 Co2 C3 89.999(5) 4 . ?
C3 Co2 C3 89.999(4) 2 . ?
C1 N1 H1 180.0 . . ?
C2 N2 Cd1 180.0(5) . . ?
C3 N3 Cd1 170.3(6) . . ?
C5 N5 H2 180.0 . . ?
N1 C1 Co1 180.0 . . ?
N2 C2 Co1 180.0(6) . . ?
N3 C3 Co2 179.5(7) . . ?
N4 C4 Co2 180.0 . . ?
N5 C5 Co2 180.0 . . ?
N6 C8 N6 131(2) . 15_565 ?
N6 C8 C7 104.1(18) . . ?
N6 C8 C7 27.2(11) 15_565 . ?
N6 C8 C7 27.2(11) . 15_565 ?
N6 C8 C7 104.1(18) 15_565 15_565 ?
C7 C8 C7 77.0(19) . 15_565 ?
N6 C8 H8A 128.6 . . ?
N6 C8 H8A 100.1 15_565 . ?
C7 C8 H8A 127.3 . . ?
C7 C8 H8A 155.7 15_565 . ?
N7 C6 N7 157(2) 15_565 . ?
N7 C6 C7 117(2) 15_565 15_565 ?
N7 C6 C7 40.0(9) . 15_565 ?
N7 C6 C7 40.0(9) 15_565 . ?
N7 C6 C7 117(2) . . ?
C7 C6 C7 77.2(19) 15_565 . ?
N7 C6 H6B 82.1 15_565 . ?
N7 C6 H6B 121.0 . . ?
C7 C6 H6B 160.7 15_565 . ?
C7 C6 H6B 121.9 . . ?
C7 N6 N7 39.1(13) 15_565 . ?
C7 N6 C8 78.5(7) 15_565 . ?
N7 N6 C8 117.5(17) . . ?
C7 N6 H6A 160.1 15_565 . ?
N7 N6 H6A 121.3 . . ?
C8 N6 H6A 121.2 . . ?
C7 N7 N6 25.9(13) 15_565 . ?
C7 N7 C6 72.3(6) 15_565 . ?
N6 N7 C6 98.3(17) . . ?
C7 N7 H7A 156.4 15_565 . ?
N6 N7 H7A 130.5 . . ?
C6 N7 H7A 131.2 . . ?
N6 C7 N7 114.9(18) 15_565 15_565 ?
N6 C7 C6 177(3) 15_565 . ?
N7 C7 C6 67.7(5) 15_565 . ?
N6 C7 C8 74.4(6) 15_565 . ?
N7 C7 C8 170(2) 15_565 . ?
C6 C7 C8 102.9(19) . . ?
N6 C7 C7 125.9(9) 15_565 15_565 ?
N7 C7 C7 119.0(10) 15_565 15_565 ?
C6 C7 C7 51.4(10) . 15_565 ?
C8 C7 C7 51.5(10) . 15_565 ?
N6 C7 H7B 54.2 15_565 . ?
N7 C7 H7B 61.0 15_565 . ?
C6 C7 H7B 128.6 . . ?
C8 C7 H7B 128.5 . . ?
C7 C7 H7B 179.4 15_565 . ?

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
N6 C8 N6 C7 3(5) 15_565 . . 15_565 ?
C7 C8 N6 C7 2(3) . . . 15_565 ?
N6 C8 N6 N7 0(4) 15_565 . . . ?
C7 C8 N6 N7 -2(2) . . . . ?
C7 C8 N6 N7 -3(3) 15_565 . . . ?
C8 N6 N7 C7 5(4) . . . 15_565 ?
C7 N6 N7 C6 -2(4) 15_565 . . . ?
C8 N6 N7 C6 3(2) . . . . ?
N7 C6 N7 C7 -13(6) 15_565 . . 15_565 ?
C7 C6 N7 C7 -3.7(17) . . . 15_565 ?
N7 C6 N7 N6 -12(6) 15_565 . . . ?
C7 C6 N7 N6 1(2) 15_565 . . . ?
C7 C6 N7 N6 -3(2) . . . . ?
N7 C6 C7 N7 -174(3) . . . 15_565 ?
C7 C6 C7 N7 -176.6(16) 15_565 . . 15_565 ?
N7 C6 C7 C8 176(3) 15_565 . . . ?
N7 C6 C7 C8 1.9(18) . . . . ?
C7 C6 C7 C8 -0.5(19) 15_565 . . . ?
N7 C6 C7 C7 176.6(16) 15_565 . . 15_565 ?
N7 C6 C7 C7 2.4(11) . . . 15_565 ?
N6 C8 C7 N6 178(4) . . . 15_565 ?
C7 C8 C7 N6 178(3) 15_565 . . 15_565 ?
N6 C8 C7 N7 21(16) . . . 15_565 ?
N6 C8 C7 N7 -157(18) 15_565 . . 15_565 ?
C7 C8 C7 N7 21(16) 15_565 . . 15_565 ?
N6 C8 C7 C6 -0.2(14) . . . . ?
N6 C8 C7 C6 -178(4) 15_565 . . . ?
C7 C8 C7 C6 0.5(19) 15_565 . . . ?
N6 C8 C7 C7 -0.7(13) . . . 15_565 ?
N6 C8 C7 C7 -178(3) 15_565 . . 15_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7A Cl1 0.90 1.87 2.748(14) 165.2 10_657
N6 H6A Cl1 0.90 2.21 3.019(14) 149.3 2_554
N5 H2 N4 0.95 1.65 2.602(17) 180.0 1_554

_refine_diff_density_max         2.417
_refine_diff_density_min         -2.812
_refine_diff_density_rms         0.211




# start Validation Reply Form
_vrf_PLAT353_2-298K              
;
PROBLEM: Long    N-H (N0.87,N1.01A)  N1     -   H1     ..       1.30 Ang.  
RESPONSE: The proton was placed at the center of the N1..N1 hydrogen bond.
;
_vrf_PLAT771_2-298K              
;
PROBLEM: Suspect N-H Bond in CIF:   N1     --  H1      ..       1.31 Ang.  
RESPONSE: The proton was placed at the center of the N1..N1 hydrogen bond.
;
_vrf_PLAT112_2-298K              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.      a/2         93 %Fit  
RESPONSE: No additional symmetry was found by Platon software. The alert may be 
          due to the disordered guest.
;
####################################################################### 
# 
# 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_1-298K
_database_code_depnum_ccdc_archive 'CCDC 1533741'
_audit_update_record             
;
2017-02-20 deposited with the CCDC.
2017-06-05 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         '2(C3 H0.50 Cd0.50 Cl Co0.50 N3), 2(C3 H5 N2)'
_chemical_formula_sum            'C12 H11 Cd Cl2 Co N10'
_chemical_formula_weight         537.55

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_H-M_alt        'P 4/n m m'
_space_group_name_Hall           '-P 4a 2a'

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


_cell_length_a                   15.325(2)
_cell_length_b                   15.325(2)
_cell_length_c                   8.6357(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2028.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    620
_cell_measurement_theta_min      1.8725
_cell_measurement_theta_max      27.4749

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.147
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13578
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1310
_reflns_number_gt                1144
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0844P)²+5.2078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0108(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1310
_refine_ls_number_parameters     105
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.732
_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 0.2500 0.2500 1.1987(12) 0.0293(11) Uani 1 8 d S TU P . .
C2 C 0.1614(2) 0.1614(2) 0.9792(5) 0.0177(5) Uani 1 2 d S TU P . .
C3 C 0.2500 0.2500 0.7619(9) 0.0156(6) Uani 1 8 d S TU P . .
C4 C 0.1614(2) -0.1614(2) 1.0000 0.0176(6) Uani 1 2 d S TU P . .
C5 C 0.2500 -0.2500 0.7778(3) 0.0164(6) Uani 1 4 d DS TU P . .
C6 C 0.5050(9) 0.2253(7) 0.676(2) 0.100(2) Uani 0.5 1 d D U P . .
H6A H 0.5050 0.2098 0.7809 0.120 Uiso 0.5 1 d R U P . .
C7 C 0.5014(9) 0.2234(8) 0.423(2) 0.100(2) Uani 0.5 1 d D U P . .
H7A H 0.5014 0.2037 0.3213 0.120 Uiso 0.5 1 d R U P . .
C8 C 0.5025(12) 0.3046(11) 0.4781(19) 0.100(2) Uani 0.5 1 d D U P . .
H8A H 0.5025 0.3570 0.4231 0.120 Uiso 0.5 1 d R U P . .
Cd1 Cd 0.0000 0.0000 1.0000 0.0189(3) Uani 1 4 d S T P . .
Cl1 Cl 0.01025(9) 0.01025(9) 1.2947(2) 0.0425(5) Uani 1 2 d S T P . .
Co1 Co 0.2500 0.2500 0.97743(15) 0.0137(4) Uani 1 8 d S TU P . .
Co2 Co 0.2500 -0.2500 1.0000 0.0141(4) Uani 1 8 d DS TU P . .
H1 H 0.2500 0.2500 1.434(3) 0.017 Uiso 1 8 d DS U P . .
H2 H 0.2500 -0.2500 0.5000 0.017 Uiso 1 8 d DS U P . .
N1 N 0.2500 0.2500 1.3322(11) 0.0319(13) Uani 1 8 d DS TU P . .
N2 N 0.1096(2) 0.1096(2) 0.9806(4) 0.0212(6) Uani 1 2 d S TU P . .
N3 N 0.2500 0.2500 0.6266(9) 0.0213(11) Uani 1 8 d S TU P . .
N4 N 0.1096(2) -0.1096(2) 1.0000 0.0208(7) Uani 1 2 d S TU P . .
N5 N 0.2500 -0.2500 0.6425(5) 0.0235(10) Uani 1 4 d DS TU P . .
N6 N 0.5027(10) 0.1761(10) 0.5531(19) 0.100(2) Uani 0.5 1 d D U P . .
H6 H 0.5006 0.1201 0.5488 0.120 Uiso 0.5 1 calc R U P . .
N7 N 0.5043(10) 0.3079(8) 0.6332(18) 0.100(2) Uani 0.5 1 d D U P . .
H7 H 0.5058 0.3529 0.6926 0.120 Uiso 0.5 1 calc 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 1.152(14) . ?
C1 Co1 1.911(11) . ?
C2 N2 1.123(6) . ?
C2 Co1 1.920(5) . ?
C3 N3 1.169(11) . ?
C3 Co1 1.861(8) . ?
C4 N4 1.123(7) . ?
C4 Co2 1.920(5) . ?
C5 N5 1.168(4) . ?
C5 Co2 1.919(3) . ?
C6 N7 0.630(18) 15_565 ?
C6 C6 0.76(2) 15_565 ?
C6 N6 1.304(9) . ?
C6 N7 1.319(9) . ?
C6 C8 1.77(3) 15_565 ?
C6 N6 1.848(17) 15_565 ?
C6 H6A 0.9345 . ?
C7 C8 0.639(19) 15_565 ?
C7 C7 0.82(2) 15_565 ?
C7 C8 1.332(10) . ?
C7 N6 1.335(10) . ?
C7 N7 1.88(3) 15_565 ?
C7 N6 1.905(18) 15_565 ?
C7 H7A 0.9302 . ?
C8 C7 0.639(19) 15_565 ?
C8 N6 0.71(2) 15_565 ?
C8 N7 1.341(9) . ?
C8 C8 1.67(4) 15_565 ?
C8 C6 1.77(3) 15_565 ?
C8 H8A 0.9330 . ?
Cd1 N4 2.375(5) 9_557 ?
Cd1 N4 2.375(5) . ?
Cd1 N2 2.381(5) . ?
Cd1 N2 2.381(5) 9_557 ?
Cd1 Cl1 2.555(2) 9_557 ?
Cd1 Cl1 2.555(2) . ?
Co1 C2 1.920(5) 3 ?
Co1 C2 1.920(5) 4 ?
Co1 C2 1.920(5) 2 ?
Co2 C5 1.919(3) 10_657 ?
Co2 C4 1.920(5) 10_657 ?
Co2 C4 1.920(5) 12_557 ?
Co2 C4 1.920(5) 3_545 ?
N1 H1 0.88(2) . ?
N5 H2 1.231(4) . ?
N6 C8 0.71(2) 15_565 ?
N6 N7 0.73(2) 15_565 ?
N6 C6 1.848(17) 15_565 ?
N6 C7 1.905(18) 15_565 ?
N6 H6 0.8600 . ?
N7 C6 0.630(18) 15_565 ?
N7 N6 0.73(2) 15_565 ?
N7 N7 1.77(2) 15_565 ?
N7 C7 1.88(3) 15_565 ?
N7 H7 0.8600 . ?

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 179.8(4) . . ?
N3 C3 Co1 180.0 . . ?
N4 C4 Co2 180.0(4) . . ?
N5 C5 Co2 180.0 . . ?
N7 C6 C6 144(2) 15_565 15_565 ?
N7 C6 N6 19(2) 15_565 . ?
C6 C6 N6 125.3(8) 15_565 . ?
N7 C6 N7 127(4) 15_565 . ?
C6 C6 N7 16.4(11) 15_565 . ?
N6 C6 N7 108.9(17) . . ?
N7 C6 C8 39(2) 15_565 15_565 ?
C6 C6 C8 105.0(6) 15_565 15_565 ?
N6 C6 C8 20.3(8) . 15_565 ?
N7 C6 C8 88.6(14) . 15_565 ?
N7 C6 N6 109(3) 15_565 15_565 ?
C6 C6 N6 35.2(6) 15_565 15_565 ?
N6 C6 N6 90.1(13) . 15_565 ?
N7 C6 N6 18.8(10) . 15_565 ?
C8 C6 N6 69.8(9) 15_565 15_565 ?
N7 C6 H6A 111.5 15_565 . ?
C6 C6 H6A 104.7 15_565 . ?
N6 C6 H6A 130.0 . . ?
N7 C6 H6A 121.1 . . ?
C8 C6 H6A 150.3 15_565 . ?
N6 C6 H6A 139.9 15_565 . ?
C8 C7 C7 132(3) 15_565 15_565 ?
C8 C7 C8 111(4) 15_565 . ?
C7 C7 C8 20.9(12) 15_565 . ?
C8 C7 N6 9(3) 15_565 . ?
C7 C7 N6 122.8(10) 15_565 . ?
C8 C7 N6 102.0(18) . . ?
C8 C7 N7 27(3) 15_565 15_565 ?
C7 C7 N7 104.8(6) 15_565 15_565 ?
C8 C7 N7 83.9(14) . 15_565 ?
N6 C7 N7 18.0(8) . 15_565 ?
C8 C7 N6 96(3) 15_565 15_565 ?
C7 C7 N6 36.1(6) 15_565 15_565 ?
C8 C7 N6 15.2(11) . 15_565 ?
N6 C7 N6 86.8(14) . 15_565 ?
N7 C7 N6 68.7(8) 15_565 15_565 ?
C8 C7 H7A 119.0 15_565 . ?
C7 C7 H7A 108.9 15_565 . ?
C8 C7 H7A 129.8 . . ?
N6 C7 H7A 128.3 . . ?
N7 C7 H7A 146.3 15_565 . ?
N6 C7 H7A 145.0 15_565 . ?
C7 C8 N6 162(5) 15_565 15_565 ?
C7 C8 C7 27(2) 15_565 . ?
N6 C8 C7 135(3) 15_565 . ?
C7 C8 N7 140(4) 15_565 . ?
N6 C8 N7 22.4(16) 15_565 . ?
C7 C8 N7 113(2) . . ?
C7 C8 C8 48(3) 15_565 15_565 ?
N6 C8 C8 115(2) 15_565 15_565 ?
C7 C8 C8 20.9(12) . 15_565 ?
N7 C8 C8 92.2(10) . 15_565 ?
C7 C8 C6 123(3) 15_565 15_565 ?
N6 C8 C6 39.5(18) 15_565 15_565 ?
C7 C8 C6 95.9(15) . 15_565 ?
N7 C8 C6 17.1(9) . 15_565 ?
C8 C8 C6 75.0(6) 15_565 15_565 ?
C7 C8 H8A 101.5 15_565 . ?
N6 C8 H8A 96.1 15_565 . ?
C7 C8 H8A 128.5 . . ?
N7 C8 H8A 118.4 . . ?
C8 C8 H8A 149.4 15_565 . ?
C6 C8 H8A 135.6 15_565 . ?
N4 Cd1 N4 180.0 9_557 . ?
N4 Cd1 N2 90.000(1) 9_557 . ?
N4 Cd1 N2 90.0 . . ?
N4 Cd1 N2 90.000(1) 9_557 9_557 ?
N4 Cd1 N2 90.000(1) . 9_557 ?
N2 Cd1 N2 180.0(2) . 9_557 ?
N4 Cd1 Cl1 90.0 9_557 9_557 ?
N4 Cd1 Cl1 90.0 . 9_557 ?
N2 Cd1 Cl1 90.96(10) . 9_557 ?
N2 Cd1 Cl1 89.04(10) 9_557 9_557 ?
N4 Cd1 Cl1 90.0 9_557 . ?
N4 Cd1 Cl1 90.0 . . ?
N2 Cd1 Cl1 89.04(10) . . ?
N2 Cd1 Cl1 90.96(10) 9_557 . ?
Cl1 Cd1 Cl1 180.0 9_557 . ?
C3 Co1 C1 180.0 . . ?
C3 Co1 C2 90.46(13) . 3 ?
C1 Co1 C2 89.54(13) . 3 ?
C3 Co1 C2 90.46(13) . 4 ?
C1 Co1 C2 89.54(13) . 4 ?
C2 Co1 C2 89.996(3) 3 4 ?
C3 Co1 C2 90.46(13) . 2 ?
C1 Co1 C2 89.54(13) . 2 ?
C2 Co1 C2 89.996(3) 3 2 ?
C2 Co1 C2 179.1(3) 4 2 ?
C3 Co1 C2 90.46(13) . . ?
C1 Co1 C2 89.54(13) . . ?
C2 Co1 C2 179.1(3) 3 . ?
C2 Co1 C2 89.996(4) 4 . ?
C2 Co1 C2 89.996(3) 2 . ?
C5 Co2 C5 180.0 10_657 . ?
C5 Co2 C4 90.0 10_657 . ?
C5 Co2 C4 90.0 . . ?
C5 Co2 C4 90.0 10_657 10_657 ?
C5 Co2 C4 90.000(1) . 10_657 ?
C4 Co2 C4 90.0 . 10_657 ?
C5 Co2 C4 90.0 10_657 12_557 ?
C5 Co2 C4 90.000(1) . 12_557 ?
C4 Co2 C4 90.0 . 12_557 ?
C4 Co2 C4 180.00(15) 10_657 12_557 ?
C5 Co2 C4 90.0 10_657 3_545 ?
C5 Co2 C4 90.0 . 3_545 ?
C4 Co2 C4 180.0 . 3_545 ?
C4 Co2 C4 90.0 10_657 3_545 ?
C4 Co2 C4 90.0 12_557 3_545 ?
C1 N1 H1 180.00(2) . . ?
C2 N2 Cd1 176.6(3) . . ?
C4 N4 Cd1 180.0(4) . . ?
C5 N5 H2 180.0 . . ?
C8 N6 N7 136(3) 15_565 15_565 ?
C8 N6 C6 120(2) 15_565 . ?
N7 N6 C6 15.8(17) 15_565 . ?
C8 N6 C7 8(2) 15_565 . ?
N7 N6 C7 128(2) 15_565 . ?
C6 N6 C7 111.9(16) . . ?
C8 N6 C6 101(2) 15_565 15_565 ?
N7 N6 C6 35.4(15) 15_565 15_565 ?
C6 N6 C6 19.5(6) . 15_565 ?
C7 N6 C6 92.3(14) . 15_565 ?
C8 N6 C7 29.4(19) 15_565 15_565 ?
N7 N6 C7 107(2) 15_565 15_565 ?
C6 N6 C7 90.8(13) . 15_565 ?
C7 N6 C7 21.1(7) . 15_565 ?
C6 N6 C7 71.2(10) 15_565 15_565 ?
C8 N6 H6 112.0 15_565 . ?
N7 N6 H6 112.0 15_565 . ?
C6 N6 H6 127.8 . . ?
C7 N6 H6 120.3 . . ?
C6 N6 H6 147.3 15_565 . ?
C7 N6 H6 141.4 15_565 . ?
C6 N7 N6 146(4) 15_565 15_565 ?
C6 N7 C6 19.8(15) 15_565 . ?
N6 N7 C6 126(2) 15_565 . ?
C6 N7 C8 124(3) 15_565 . ?
N6 N7 C8 21.7(14) 15_565 . ?
C6 N7 C8 104.2(18) . . ?
C6 N7 N7 36(2) 15_565 15_565 ?
N6 N7 N7 109.5(18) 15_565 15_565 ?
C6 N7 N7 16.4(11) . 15_565 ?
C8 N7 N7 87.8(10) . 15_565 ?
C6 N7 C7 111(3) 15_565 15_565 ?
N6 N7 C7 34.3(17) 15_565 15_565 ?
C6 N7 C7 91.6(14) . 15_565 ?
C8 N7 C7 12.6(12) . 15_565 ?
N7 N7 C7 75.2(6) 15_565 15_565 ?
C6 N7 H7 107.2 15_565 . ?
N6 N7 H7 107.2 15_565 . ?
C6 N7 H7 127.0 . . ?
C8 N7 H7 128.8 . . ?
N7 N7 H7 143.4 15_565 . ?
C7 N7 H7 141.4 15_565 . ?

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
C8 C7 C8 C7 -179.992(16) 15_565 . . 15_565 ?
N6 C7 C8 C7 -179(3) . . . 15_565 ?
N7 C7 C8 C7 -179(3) 15_565 . . 15_565 ?
N6 C7 C8 C7 -178(8) 15_565 . . 15_565 ?
C8 C7 C8 N6 -2(8) 15_565 . . 15_565 ?
C7 C7 C8 N6 178(8) 15_565 . . 15_565 ?
N6 C7 C8 N6 -1(5) . . . 15_565 ?
N7 C7 C8 N6 -2(5) 15_565 . . 15_565 ?
C8 C7 C8 N7 -1(4) 15_565 . . . ?
C7 C7 C8 N7 179(4) 15_565 . . . ?
N6 C7 C8 N7 -0.1(19) . . . . ?
N7 C7 C8 N7 -0.4(15) 15_565 . . . ?
N6 C7 C8 N7 1(4) 15_565 . . . ?
C7 C7 C8 C8 179.992(13) 15_565 . . 15_565 ?
N6 C7 C8 C8 1(3) . . . 15_565 ?
N7 C7 C8 C8 1(3) 15_565 . . 15_565 ?
N6 C7 C8 C8 2(8) 15_565 . . 15_565 ?
C8 C7 C8 C6 -1(4) 15_565 . . 15_565 ?
C7 C7 C8 C6 179(4) 15_565 . . 15_565 ?
N6 C7 C8 C6 0.1(12) . . . 15_565 ?
N7 C7 C8 C6 -0.1(12) 15_565 . . 15_565 ?
N6 C7 C8 C6 2(4) 15_565 . . 15_565 ?
N7 C6 N6 C8 -178(9) 15_565 . . 15_565 ?
C6 C6 N6 C8 2(4) 15_565 . . 15_565 ?
N7 C6 N6 C8 2(3) . . . 15_565 ?
N6 C6 N6 C8 2(4) 15_565 . . 15_565 ?
C6 C6 N6 N7 180(100) 15_565 . . 15_565 ?
N7 C6 N6 N7 180(100) . . . 15_565 ?
C8 C6 N6 N7 178(9) 15_565 . . 15_565 ?
N6 C6 N6 N7 180(100) 15_565 . . 15_565 ?
N7 C6 N6 C7 -179(7) 15_565 . . . ?
C6 C6 N6 C7 0.8(13) 15_565 . . . ?
N7 C6 N6 C7 0.7(13) . . . . ?
C8 C6 N6 C7 -1(3) 15_565 . . . ?
N6 C6 N6 C7 0.8(13) 15_565 . . . ?
N7 C6 N6 C6 -180(100) 15_565 . . 15_565 ?
N7 C6 N6 C6 -0.1(11) . . . 15_565 ?
C8 C6 N6 C6 -2(4) 15_565 . . 15_565 ?
N6 C6 N6 C6 0.000(13) 15_565 . . 15_565 ?
N7 C6 N6 C7 -179(100) 15_565 . . 15_565 ?
C6 C6 N6 C7 0.5(9) 15_565 . . 15_565 ?
N7 C6 N6 C7 0.4(11) . . . 15_565 ?
C8 C6 N6 C7 -1(3) 15_565 . . 15_565 ?
N6 C6 N6 C7 0.5(9) 15_565 . . 15_565 ?
C7 C7 N6 C8 -175(16) 15_565 . . 15_565 ?
C8 C7 N6 C8 -175(17) . . . 15_565 ?
N7 C7 N6 C8 -174(18) 15_565 . . 15_565 ?
N6 C7 N6 C8 -175(16) 15_565 . . 15_565 ?
C8 C7 N6 N7 174(18) 15_565 . . 15_565 ?
C7 C7 N6 N7 -1(3) 15_565 . . 15_565 ?
C8 C7 N6 N7 -1(3) . . . 15_565 ?
N6 C7 N6 N7 -1(3) 15_565 . . 15_565 ?
C8 C7 N6 C6 174(16) 15_565 . . . ?
C7 C7 N6 C6 -0.7(13) 15_565 . . . ?
C8 C7 N6 C6 -0.3(13) . . . . ?
N7 C7 N6 C6 0(3) 15_565 . . . ?
N6 C7 N6 C6 -0.7(13) 15_565 . . . ?
C8 C7 N6 C6 175(16) 15_565 . . 15_565 ?
C7 C7 N6 C6 -0.5(9) 15_565 . . 15_565 ?
C8 C7 N6 C6 -0.1(11) . . . 15_565 ?
N7 C7 N6 C6 1(3) 15_565 . . 15_565 ?
N6 C7 N6 C6 -0.5(9) 15_565 . . 15_565 ?
C8 C7 N6 C7 175(16) 15_565 . . 15_565 ?
C8 C7 N6 C7 0.4(12) . . . 15_565 ?
N7 C7 N6 C7 1(3) 15_565 . . 15_565 ?
N6 C7 N6 C7 0.000(10) 15_565 . . 15_565 ?
N7 C6 N7 C6 180.00(2) 15_565 . . 15_565 ?
N6 C6 N7 C6 180(100) . . . 15_565 ?
C8 C6 N7 C6 -180(100) 15_565 . . 15_565 ?
N6 C6 N7 C6 180(100) 15_565 . . 15_565 ?
N7 C6 N7 N6 0(6) 15_565 . . 15_565 ?
C6 C6 N7 N6 -180(100) 15_565 . . 15_565 ?
N6 C6 N7 N6 0(3) . . . 15_565 ?
C8 C6 N7 N6 1(4) 15_565 . . 15_565 ?
N7 C6 N7 C8 -1(4) 15_565 . . . ?
C6 C6 N7 C8 179(100) 15_565 . . . ?
N6 C6 N7 C8 -0.7(18) . . . . ?
C8 C6 N7 C8 -0.2(11) 15_565 . . . ?
N6 C6 N7 C8 -1(3) 15_565 . . . ?
C6 C6 N7 N7 180.00(2) 15_565 . . 15_565 ?
N6 C6 N7 N7 0(3) . . . 15_565 ?
C8 C6 N7 N7 0(3) 15_565 . . 15_565 ?
N6 C6 N7 N7 0(6) 15_565 . . 15_565 ?
N7 C6 N7 C7 0(4) 15_565 . . 15_565 ?
C6 C6 N7 C7 180(100) 15_565 . . 15_565 ?
N6 C6 N7 C7 -0.4(11) . . . 15_565 ?
C8 C6 N7 C7 0.1(12) 15_565 . . 15_565 ?
N6 C6 N7 C7 -1(3) 15_565 . . 15_565 ?
C7 C8 N7 C6 2(6) 15_565 . . 15_565 ?
N6 C8 N7 C6 178(8) 15_565 . . 15_565 ?
C7 C8 N7 C6 1(4) . . . 15_565 ?
C8 C8 N7 C6 0(3) 15_565 . . 15_565 ?
C7 C8 N7 N6 -177(9) 15_565 . . 15_565 ?
C7 C8 N7 N6 -177(7) . . . 15_565 ?
C8 C8 N7 N6 -178(6) 15_565 . . 15_565 ?
C6 C8 N7 N6 -178(8) 15_565 . . 15_565 ?
C7 C8 N7 C6 1(5) 15_565 . . . ?
N6 C8 N7 C6 178(6) 15_565 . . . ?
C7 C8 N7 C6 1(2) . . . . ?
C8 C8 N7 C6 0.2(12) 15_565 . . . ?
C6 C8 N7 C6 -0.2(17) 15_565 . . . ?
C7 C8 N7 N7 1(5) 15_565 . . 15_565 ?
N6 C8 N7 N7 178(6) 15_565 . . 15_565 ?
C7 C8 N7 N7 0.4(16) . . . 15_565 ?
C8 C8 N7 N7 0.003(3) 15_565 . . 15_565 ?
C6 C8 N7 N7 0(3) 15_565 . . 15_565 ?
N6 C8 N7 C7 177(9) 15_565 . . 15_565 ?
C7 C8 N7 C7 -1(3) . . . 15_565 ?
C8 C8 N7 C7 -1(5) 15_565 . . 15_565 ?
C6 C8 N7 C7 -2(6) 15_565 . . 15_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 Cl1 0.86 2.41 3.165(13) 146.0 11_667
N6 H6 Cl1 0.86 2.42 3.146(16) 143.0 10_657
N6 H6 Cl1 0.86 2.77 3.389(16) 130.0 2_554
N5 H2 N5 1.231(4) 1.231(4) 2.462(8) 180.000(0) 10_656
N1 H1 N3 0.88(2) 1.66(2) 2.542(12) 180.000(8) 1_556

_refine_diff_density_max         3.253
_refine_diff_density_min         -3.183
_refine_diff_density_rms         0.185



# start Validation Reply Form
_vrf_PLAT353_1-298K              
;
PROBLEM: Long    N-H (N0.87,N1.01A)  N5     -   H2     ..       1.23 Ang.  
RESPONSE: The proton was placed at the center of the N5..N5 hydrogen bond.
;
_vrf_PLAT110_1-298K              
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check
RESPONSE: No additional symmetry was found by Platon software. The alert may be 
          due to the disordered guest.
;
_vrf_PLAT112_1-298K              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.      a/2        100 %Fit  
RESPONSE: No additional symmetry was found by Platon software. The alert may be 
          due to the disordered guest.
;
_vrf_PLAT113_1-298K              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group     P4/mmm Check 
RESPONSE: No additional symmetry was found by Platon software. The alert may be 
          due to the disordered guest.
;
####################################################################### 
# 
# 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_1-113K
_database_code_depnum_ccdc_archive 'CCDC 1533743'
_audit_update_record             
;
2017-02-20 deposited with the CCDC.
2017-06-05 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         '2(C3 H0.50 Cd0.50 Cl Co0.50 N3), 2(C3 H5 N2)'
_chemical_formula_sum            'C12 H11 Cd Cl2 Co N10'
_chemical_formula_weight         537.55
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_H-M_alt        'P 4/n m m'
_space_group_name_Hall           '-P 4a 2a'

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

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

_cell_length_a                   15.2436(16)
_cell_length_b                   15.2436(16)
_cell_length_c                   8.650(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2010.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    597
_cell_measurement_theta_min      1.8892
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.167
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14246
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.889
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1297
_reflns_number_gt                1203
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0984P)²+23.8793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1297
_refine_ls_number_parameters     104
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.2036
_refine_ls_wR_factor_gt          0.1825
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.406
_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 0.2500 0.2500 1.184(2) 0.015(2) Uani 1 8 d S TU P . .
C2 C 0.1616(4) 0.1616(4) 0.9631(9) 0.0081(6) Uani 1 2 d S TU P . .
C3 C 0.2500 0.2500 0.7452(17) 0.0073(7) Uani 1 8 d S TU P . .
C4 C 0.1613(4) -0.1613(4) 1.0000 0.0086(7) Uani 1 2 d S TU P . .
C5 C 0.2500 -0.2500 0.7783(3) 0.0081(7) Uani 1 4 d DS TU P . .
C6 C 0.5129(9) 0.2314(9) 0.714(2) 0.059(3) Uani 0.5 1 d D U P . .
H6A H 0.5129 0.2159 0.8187 0.070 Uiso 0.5 1 d R U P . .
C7 C 0.5182(11) 0.2228(11) 0.479(2) 0.059(2) Uani 0.5 1 d D U P . .
H7A H 0.5182 0.2032 0.3771 0.070 Uiso 0.5 1 d R U P . .
C8 C 0.5118(11) 0.3086(12) 0.499(2) 0.059(3) Uani 0.5 1 d D U P . .
H8A H 0.5104 0.3580 0.4352 0.070 Uiso 0.5 1 d R U P . .
Cd1 Cd 0.0000 0.0000 1.0000 0.0079(4) Uani 1 4 d S T P . .
Cl1 Cl 0.01780(12) 0.01780(12) 1.2948(2) 0.0185(5) Uani 1 2 d S T P . .
Co1 Co 0.2500 0.2500 0.9626(2) 0.0067(5) Uani 1 8 d S TU P . .
Co2 Co 0.2500 -0.2500 1.0000 0.0073(5) Uani 1 8 d DS TU P . .
H1 H 0.2500 0.2500 1.417(2) 0.009 Uiso 1 8 d DS U P . .
H2 H 0.2500 -0.2500 0.5000 0.009 Uiso 1 8 d DS U P . .
N1 N 0.2500 0.2500 1.3150(17) 0.016(2) Uani 1 8 d DS TU P . .
N2 N 0.1084(3) 0.1084(3) 0.9639(7) 0.0092(8) Uani 1 2 d S TU P . .
N3 N 0.2500 0.2500 0.6109(15) 0.0092(12) Uani 1 8 d S TU P . .
N4 N 0.1086(3) -0.1086(3) 1.0000 0.0096(8) Uani 1 2 d S TU P . .
N5 N 0.2500 -0.2500 0.6449(5) 0.0103(12) Uani 1 4 d DS TU P . .
N6 N 0.5192(13) 0.1737(12) 0.6072(19) 0.059(2) Uani 0.5 1 d D U P . .
H6 H 0.5197 0.1173 0.6113 0.070 Uiso 0.5 1 d R U P . .
N7 N 0.5090(12) 0.3093(11) 0.651(2) 0.059(2) Uani 0.5 1 d D U P . .
H7 H 0.5090 0.3581 0.7011 0.070 Uiso 0.5 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 1.13(2) . ?
C1 Co1 1.914(17) . ?
C2 N2 1.148(10) . ?
C2 Co1 1.905(8) . ?
C3 N3 1.16(2) . ?
C3 Co1 1.881(15) . ?
C4 N4 1.135(11) . ?
C4 Co2 1.913(8) . ?
C5 N5 1.154(4) . ?
C5 Co2 1.918(3) . ?
C6 C6 0.57(3) 13_565 ?
C6 N7 0.83(2) 13_565 ?
C6 N6 1.279(10) . ?
C6 N7 1.307(10) . ?
C6 N6 1.72(2) 13_565 ?
C6 C8 1.96(3) 13_565 ?
C6 C7 2.04(3) . ?
C6 H6A 0.9356 . ?
C7 C8 0.52(3) 13_565 ?
C7 C7 0.83(3) 13_565 ?
C7 C8 1.322(10) . ?
C7 N6 1.339(10) . ?
C7 N7 1.58(3) 13_565 ?
C7 N6 1.93(2) 13_565 ?
C7 H7A 0.9310 . ?
C8 C7 0.52(3) 13_565 ?
C8 N6 0.98(3) 13_565 ?
C8 N7 1.318(10) . ?
C8 C8 1.79(4) 13_565 ?
C8 C6 1.96(3) 13_565 ?
C8 H8A 0.9349 . ?
Cd1 N4 2.342(8) 9_557 ?
Cd1 N4 2.342(8) . ?
Cd1 N2 2.358(7) 9_557 ?
Cd1 N2 2.358(7) . ?
Cd1 Cl1 2.579(2) . ?
Cd1 Cl1 2.579(2) 9_557 ?
Co1 C2 1.905(8) 2 ?
Co1 C2 1.905(8) 4 ?
Co1 C2 1.905(8) 3 ?
Co2 C4 1.913(8) 12_557 ?
Co2 C4 1.913(8) 11_657 ?
Co2 C4 1.913(8) 2_545 ?
Co2 C5 1.918(3) 11_657 ?
N1 H1 0.880(10) . ?
N5 H2 1.253(5) . ?
N6 N7 0.49(2) 13_565 ?
N6 C8 0.98(3) 13_565 ?
N6 C6 1.72(2) 13_565 ?
N6 C7 1.93(2) 13_565 ?
N6 H6 0.8599 . ?
N7 N6 0.49(2) 13_565 ?
N7 C6 0.83(2) 13_565 ?
N7 C7 1.58(3) 13_565 ?
N7 N7 1.81(4) 13_565 ?
N7 H7 0.8585 . ?

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 179.7(7) . . ?
N3 C3 Co1 180.0 . . ?
N4 C4 Co2 180.0(7) . . ?
N5 C5 Co2 180.0 . . ?
C6 C6 N7 139(2) 13_565 13_565 ?
C6 C6 N6 133.4(10) 13_565 . ?
N7 C6 N6 9.9(19) 13_565 . ?
C6 C6 N7 24.6(12) 13_565 . ?
N7 C6 N7 114(3) 13_565 . ?
N6 C6 N7 109.2(17) . . ?
C6 C6 N6 32.7(7) 13_565 13_565 ?
N7 C6 N6 107(2) 13_565 13_565 ?
N6 C6 N6 100.8(16) . 13_565 ?
N7 C6 N6 9.9(12) . 13_565 ?
C6 C6 C8 108.1(6) 13_565 13_565 ?
N7 C6 C8 30.9(19) 13_565 13_565 ?
N6 C6 C8 25.9(10) . 13_565 ?
N7 C6 C8 83.7(15) . 13_565 ?
N6 C6 C8 75.7(9) 13_565 13_565 ?
C6 C6 C7 93.7(6) 13_565 . ?
N7 C6 C7 46(2) 13_565 . ?
N6 C6 C7 39.9(10) . . ?
N7 C6 C7 69.3(14) . . ?
N6 C6 C7 61.0(9) 13_565 . ?
C8 C6 C7 14.8(9) 13_565 . ?
C6 C6 H6A 104.6 13_565 . ?
N7 C6 H6A 116.4 13_565 . ?
N6 C6 H6A 121.7 . . ?
N7 C6 H6A 129.1 . . ?
N6 C6 H6A 137.1 13_565 . ?
C8 C6 H6A 147.2 13_565 . ?
C7 C6 H6A 161.6 . . ?
C8 C7 C7 157(4) 13_565 13_565 ?
C8 C7 C8 149(5) 13_565 . ?
C7 C7 C8 8.7(12) 13_565 . ?
C8 C7 N6 38(3) 13_565 . ?
C7 C7 N6 124.1(12) 13_565 . ?
C8 C7 N6 116(2) . . ?
C8 C7 N7 52(4) 13_565 13_565 ?
C7 C7 N7 108.1(8) 13_565 13_565 ?
C8 C7 N7 100.1(18) . 13_565 ?
N6 C7 N7 16.8(11) . 13_565 ?
C8 C7 N6 124(4) 13_565 13_565 ?
C7 C7 N6 35.1(6) 13_565 13_565 ?
C8 C7 N6 27.9(13) . 13_565 ?
N6 C7 N6 88.9(17) . 13_565 ?
N7 C7 N6 73.2(10) 13_565 13_565 ?
C8 C7 C6 74(4) 13_565 . ?
C7 C7 C6 86.3(6) 13_565 . ?
C8 C7 C6 78.6(16) . . ?
N6 C7 C6 37.8(9) . . ?
N7 C7 C6 22.0(9) 13_565 . ?
N6 C7 C6 51.3(10) 13_565 . ?
C8 C7 H7A 91.2 13_565 . ?
C7 C7 H7A 108.8 13_565 . ?
C8 C7 H7A 116.3 . . ?
N6 C7 H7A 127.2 . . ?
N7 C7 H7A 142.7 13_565 . ?
N6 C7 H7A 143.9 13_565 . ?
C6 C7 H7A 164.7 . . ?
C7 C8 N6 124(5) 13_565 13_565 ?
C7 C8 N7 110(5) 13_565 . ?
N6 C8 N7 17.8(14) 13_565 . ?
C7 C8 C7 14(3) 13_565 . ?
N6 C8 C7 113(2) 13_565 . ?
N7 C8 C7 98(2) . . ?
C7 C8 C8 23(4) 13_565 13_565 ?
N6 C8 C8 106.0(15) 13_565 13_565 ?
N7 C8 C8 90.5(12) . 13_565 ?
C7 C8 C8 8.7(12) . 13_565 ?
C7 C8 C6 92(4) 13_565 13_565 ?
N6 C8 C6 34.8(12) 13_565 13_565 ?
N7 C8 C6 18.8(12) . 13_565 ?
C7 C8 C6 79.4(16) . 13_565 ?
C8 C8 C6 71.8(6) 13_565 13_565 ?
C7 C8 H8A 123.3 13_565 . ?
N6 C8 H8A 110.2 13_565 . ?
N7 C8 H8A 125.7 . . ?
C7 C8 H8A 136.0 . . ?
C8 C8 H8A 143.7 13_565 . ?
C6 C8 H8A 144.5 13_565 . ?
N4 Cd1 N4 180.0 9_557 . ?
N4 Cd1 N2 90.000(1) 9_557 9_557 ?
N4 Cd1 N2 90.000(1) . 9_557 ?
N4 Cd1 N2 90.000(1) 9_557 . ?
N4 Cd1 N2 90.000(1) . . ?
N2 Cd1 N2 180.0(3) 9_557 . ?
N4 Cd1 Cl1 90.0 9_557 . ?
N4 Cd1 Cl1 90.0 . . ?
N2 Cd1 Cl1 90.95(17) 9_557 . ?
N2 Cd1 Cl1 89.05(17) . . ?
N4 Cd1 Cl1 90.0 9_557 9_557 ?
N4 Cd1 Cl1 90.0 . 9_557 ?
N2 Cd1 Cl1 89.05(17) 9_557 9_557 ?
N2 Cd1 Cl1 90.95(17) . 9_557 ?
Cl1 Cd1 Cl1 180.0 . 9_557 ?
C3 Co1 C2 90.1(2) . . ?
C3 Co1 C2 90.1(2) . 2 ?
C2 Co1 C2 179.8(5) . 2 ?
C3 Co1 C2 90.1(2) . 4 ?
C2 Co1 C2 90.000(3) . 4 ?
C2 Co1 C2 90.000(2) 2 4 ?
C3 Co1 C2 90.1(2) . 3 ?
C2 Co1 C2 90.000(2) . 3 ?
C2 Co1 C2 90.000(3) 2 3 ?
C2 Co1 C2 179.8(5) 4 3 ?
C3 Co1 C1 180.0 . . ?
C2 Co1 C1 89.9(2) . . ?
C2 Co1 C1 89.9(2) 2 . ?
C2 Co1 C1 89.9(2) 4 . ?
C2 Co1 C1 89.9(2) 3 . ?
C4 Co2 C4 180.0(2) 12_557 11_657 ?
C4 Co2 C4 90.000(1) 12_557 2_545 ?
C4 Co2 C4 90.0 11_657 2_545 ?
C4 Co2 C4 90.0 12_557 . ?
C4 Co2 C4 90.0 11_657 . ?
C4 Co2 C4 180.0 2_545 . ?
C4 Co2 C5 90.0 12_557 . ?
C4 Co2 C5 90.0 11_657 . ?
C4 Co2 C5 90.0 2_545 . ?
C4 Co2 C5 90.0 . . ?
C4 Co2 C5 90.0 12_557 11_657 ?
C4 Co2 C5 90.0 11_657 11_657 ?
C4 Co2 C5 90.0 2_545 11_657 ?
C4 Co2 C5 90.0 . 11_657 ?
C5 Co2 C5 180.0 . 11_657 ?
C1 N1 H1 180.000(17) . . ?
C2 N2 Cd1 172.8(6) . . ?
C4 N4 Cd1 180.0(6) . . ?
C5 N5 H2 180.0 . . ?
N7 N6 C8 124(4) 13_565 13_565 ?
N7 N6 C6 17(3) 13_565 . ?
C8 N6 C6 119(2) 13_565 . ?
N7 N6 C7 110(4) 13_565 . ?
C8 N6 C7 18.9(18) 13_565 . ?
C6 N6 C7 102.3(18) . . ?
N7 N6 C6 28(3) 13_565 13_565 ?
C8 N6 C6 105.9(19) 13_565 13_565 ?
C6 N6 C6 13.9(6) . 13_565 ?
C7 N6 C6 88.5(18) . 13_565 ?
N7 N6 C7 91(4) 13_565 13_565 ?
C8 N6 C7 39.2(12) 13_565 13_565 ?
C6 N6 C7 81.5(14) . 13_565 ?
C7 N6 C7 20.8(9) . 13_565 ?
C6 N6 C7 67.7(13) 13_565 13_565 ?
N7 N6 H6 120.1 13_565 . ?
C8 N6 H6 108.4 13_565 . ?
C6 N6 H6 131.1 . . ?
C7 N6 H6 126.4 . . ?
C6 N6 H6 145.0 13_565 . ?
C7 N6 H6 147.3 13_565 . ?
N6 N7 C6 153(5) 13_565 13_565 ?
N6 N7 C6 143(4) 13_565 . ?
C6 N7 C6 16.6(13) 13_565 . ?
N6 N7 C8 38(3) 13_565 . ?
C6 N7 C8 130(3) 13_565 . ?
C6 N7 C8 114(2) . . ?
N6 N7 C7 53(4) 13_565 13_565 ?
C6 N7 C7 112(3) 13_565 13_565 ?
C6 N7 C7 96.0(16) . 13_565 ?
C8 N7 C7 18.0(15) . 13_565 ?
N6 N7 N7 122(4) 13_565 13_565 ?
C6 N7 N7 41(2) 13_565 13_565 ?
C6 N7 N7 24.6(12) . 13_565 ?
C8 N7 N7 89.5(12) . 13_565 ?
C7 N7 N7 71.9(8) 13_565 13_565 ?
N6 N7 H7 86.1 13_565 . ?
C6 N7 H7 108.9 13_565 . ?
C6 N7 H7 125.5 . . ?
C8 N7 H7 120.5 . . ?
C7 N7 H7 138.0 13_565 . ?
N7 N7 H7 150.0 13_565 . ?

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
C8 C7 C8 C7 179.99(13) 13_565 . . 13_565 ?
N6 C7 C8 C7 152(7) . . . 13_565 ?
N7 C7 C8 C7 157(7) 13_565 . . 13_565 ?
N6 C7 C8 C7 142(9) 13_565 . . 13_565 ?
C6 C7 C8 C7 152(7) . . . 13_565 ?
C8 C7 C8 N6 38(9) 13_565 . . 13_565 ?
C7 C7 C8 N6 -142(9) 13_565 . . 13_565 ?
N6 C7 C8 N6 10(2) . . . 13_565 ?
N7 C7 C8 N6 15(3) 13_565 . . 13_565 ?
C6 C7 C8 N6 11(2) . . . 13_565 ?
C8 C7 C8 N7 28(7) 13_565 . . . ?
C7 C7 C8 N7 -152(7) 13_565 . . . ?
N6 C7 C8 N7 0.2(3) . . . . ?
N7 C7 C8 N7 4.7(11) 13_565 . . . ?
N6 C7 C8 N7 -10(2) 13_565 . . . ?
C6 C7 C8 N7 0.3(3) . . . . ?
C7 C7 C8 C8 -179.99(11) 13_565 . . 13_565 ?
N6 C7 C8 C8 -28(7) . . . 13_565 ?
N7 C7 C8 C8 -23(6) 13_565 . . 13_565 ?
N6 C7 C8 C8 -38(9) 13_565 . . 13_565 ?
C6 C7 C8 C8 -28(7) . . . 13_565 ?
C8 C7 C8 C6 29(8) 13_565 . . 13_565 ?
C7 C7 C8 C6 -151(8) 13_565 . . 13_565 ?
N6 C7 C8 C6 1.1(3) . . . 13_565 ?
N7 C7 C8 C6 5.7(14) 13_565 . . 13_565 ?
N6 C7 C8 C6 -9(2) 13_565 . . 13_565 ?
C6 C7 C8 C6 1.2(3) . . . 13_565 ?
C6 C6 N6 N7 -126(12) 13_565 . . 13_565 ?
N7 C6 N6 N7 -121(12) . . . 13_565 ?
N6 C6 N6 N7 -126(12) 13_565 . . 13_565 ?
C8 C6 N6 N7 -112(14) 13_565 . . 13_565 ?
C7 C6 N6 N7 -121(12) . . . 13_565 ?
C6 C6 N6 C8 -14(3) 13_565 . . 13_565 ?
N7 C6 N6 C8 112(14) 13_565 . . 13_565 ?
N7 C6 N6 C8 -9(2) . . . 13_565 ?
N6 C6 N6 C8 -14(3) 13_565 . . 13_565 ?
C7 C6 N6 C8 -8.5(19) . . . 13_565 ?
C6 C6 N6 C7 -5.7(14) 13_565 . . . ?
N7 C6 N6 C7 121(12) 13_565 . . . ?
N7 C6 N6 C7 -0.4(5) . . . . ?
N6 C6 N6 C7 -5.7(14) 13_565 . . . ?
C8 C6 N6 C7 8.5(19) 13_565 . . . ?
N7 C6 N6 C6 126(12) 13_565 . . 13_565 ?
N7 C6 N6 C6 5.3(13) . . . 13_565 ?
N6 C6 N6 C6 0.00(2) 13_565 . . 13_565 ?
C8 C6 N6 C6 14(3) 13_565 . . 13_565 ?
C7 C6 N6 C6 5.7(14) . . . 13_565 ?
C6 C6 N6 C7 -3.9(9) 13_565 . . 13_565 ?
N7 C6 N6 C7 123(12) 13_565 . . 13_565 ?
N7 C6 N6 C7 1.4(6) . . . 13_565 ?
N6 C6 N6 C7 -3.9(9) 13_565 . . 13_565 ?
C8 C6 N6 C7 10(2) 13_565 . . 13_565 ?
C7 C6 N6 C7 1.8(4) . . . 13_565 ?
C8 C7 N6 N7 -141(9) 13_565 . . 13_565 ?
C7 C7 N6 N7 21(5) 13_565 . . 13_565 ?
C8 C7 N6 N7 16(4) . . . 13_565 ?
N6 C7 N6 N7 21(5) 13_565 . . 13_565 ?
C6 C7 N6 N7 16(4) . . . 13_565 ?
C7 C7 N6 C8 161(4) 13_565 . . 13_565 ?
C8 C7 N6 C8 157(5) . . . 13_565 ?
N7 C7 N6 C8 141(9) 13_565 . . 13_565 ?
N6 C7 N6 C8 161(4) 13_565 . . 13_565 ?
C6 C7 N6 C8 156(5) . . . 13_565 ?
C8 C7 N6 C6 -156(5) 13_565 . . . ?
C7 C7 N6 C6 5.0(12) 13_565 . . . ?
C8 C7 N6 C6 0.1(3) . . . . ?
N7 C7 N6 C6 -16(4) 13_565 . . . ?
N6 C7 N6 C6 5.0(12) 13_565 . . . ?
C8 C7 N6 C6 -158(5) 13_565 . . 13_565 ?
C7 C7 N6 C6 3.7(9) 13_565 . . 13_565 ?
C8 C7 N6 C6 -1.2(4) . . . 13_565 ?
N7 C7 N6 C6 -17(4) 13_565 . . 13_565 ?
N6 C7 N6 C6 3.7(9) 13_565 . . 13_565 ?
C6 C7 N6 C6 -1.4(3) . . . 13_565 ?
C8 C7 N6 C7 -161(4) 13_565 . . 13_565 ?
C8 C7 N6 C7 -4.9(11) . . . 13_565 ?
N7 C7 N6 C7 -21(5) 13_565 . . 13_565 ?
N6 C7 N6 C7 0.000(11) 13_565 . . 13_565 ?
C6 C7 N6 C7 -5.0(12) . . . 13_565 ?
C6 C6 N7 N6 139(10) 13_565 . . 13_565 ?
N7 C6 N7 N6 -41(10) 13_565 . . 13_565 ?
N6 C6 N7 N6 -32(8) . . . 13_565 ?
C8 C6 N7 N6 -36(8) 13_565 . . 13_565 ?
C7 C6 N7 N6 -32(8) . . . 13_565 ?
N7 C6 N7 C6 179.99(3) 13_565 . . 13_565 ?
N6 C6 N7 C6 -171(2) . . . 13_565 ?
N6 C6 N7 C6 -139(10) 13_565 . . 13_565 ?
C8 C6 N7 C6 -174.6(15) 13_565 . . 13_565 ?
C7 C6 N7 C6 -171(2) . . . 13_565 ?
C6 C6 N7 C8 171(2) 13_565 . . . ?
N7 C6 N7 C8 -9(2) 13_565 . . . ?
N6 C6 N7 C8 0.6(7) . . . . ?
N6 C6 N7 C8 33(8) 13_565 . . . ?
C8 C6 N7 C8 -3.3(9) 13_565 . . . ?
C7 C6 N7 C8 0.3(4) . . . . ?
C6 C6 N7 C7 169(3) 13_565 . . 13_565 ?
N7 C6 N7 C7 -11(3) 13_565 . . 13_565 ?
N6 C6 N7 C7 -1.7(7) . . . 13_565 ?
N6 C6 N7 C7 30(7) 13_565 . . 13_565 ?
C8 C6 N7 C7 -5.6(14) 13_565 . . 13_565 ?
C7 C6 N7 C7 -2.0(5) . . . 13_565 ?
C6 C6 N7 N7 -179.992(13) 13_565 . . 13_565 ?
N6 C6 N7 N7 9(2) . . . 13_565 ?
N6 C6 N7 N7 41(10) 13_565 . . 13_565 ?
C8 C6 N7 N7 5.4(15) 13_565 . . 13_565 ?
C7 C6 N7 N7 9(2) . . . 13_565 ?
C7 C8 N7 N6 140(9) 13_565 . . 13_565 ?
C7 C8 N7 N6 147(7) . . . 13_565 ?
C8 C8 N7 N6 151(6) 13_565 . . 13_565 ?
C6 C8 N7 N6 145(8) 13_565 . . 13_565 ?
C7 C8 N7 C6 -4.1(17) 13_565 . . 13_565 ?
N6 C8 N7 C6 -145(8) 13_565 . . 13_565 ?
C7 C8 N7 C6 2.8(13) . . . 13_565 ?
C8 C8 N7 C6 6.9(19) 13_565 . . 13_565 ?
C7 C8 N7 C6 -7(2) 13_565 . . . ?
N6 C8 N7 C6 -148(7) 13_565 . . . ?
C7 C8 N7 C6 -0.5(6) . . . . ?
C8 C8 N7 C6 3.6(10) 13_565 . . . ?
C6 C8 N7 C6 -3.3(9) 13_565 . . . ?
N6 C8 N7 C7 -140(9) 13_565 . . 13_565 ?
C7 C8 N7 C7 6.9(18) . . . 13_565 ?
C8 C8 N7 C7 11(3) 13_565 . . 13_565 ?
C6 C8 N7 C7 4.1(17) 13_565 . . 13_565 ?
C7 C8 N7 N7 -11(3) 13_565 . . 13_565 ?
N6 C8 N7 N7 -151(6) 13_565 . . 13_565 ?
C7 C8 N7 N7 -4.1(10) . . . 13_565 ?
C8 C8 N7 N7 -0.003(4) 13_565 . . 13_565 ?
C6 C8 N7 N7 -6.9(19) 13_565 . . 13_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 Cl1 0.86 2.44 3.214(19) 150.7 10_667
N6 H6 Cl1 0.86 2.21 3.039(17) 160.8 11_657
N5 H2 N5 1.253(5) 1.253(5) 2.506(9) 180.000(0) 11_656
N1 H1 N3 0.880(10) 1.68(2) 2.559(19) 180.000(13) 1_556

_refine_diff_density_max         2.489
_refine_diff_density_min         -2.064
_refine_diff_density_rms         0.274



# start Validation Reply Form
_vrf_PLAT353_1-113K              
;
PROBLEM: Long    N-H (N0.87,N1.01A)  N5     -   H2     ..       1.25 Ang.  
RESPONSE: The proton was placed at the center of the N5..N5 hydrogen bond.
;
_vrf_PLAT110_1-113K              
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check
RESPONSE: No additional symmetry was found by Platon software. The alert may be 
          due to the disordered guest.
;
_vrf_PLAT112_1-113K              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.        C        100 %Fit  
RESPONSE: No additional symmetry was found by Platon software. The alert may be 
          due to the disordered guest.
;
_vrf_PLAT113_1-113K              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group     P4/mmm Check 
RESPONSE: No additional symmetry was found by Platon software. The alert may be 
          due to the disordered guest.
;
####################################################################### 
# 
# 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_2-113K
_database_code_depnum_ccdc_archive 'CCDC 1533745'
_audit_update_record             
;
2017-02-20 deposited with the CCDC.
2017-06-05 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         '2(C3 H0.50 Cd0.50 Cl Co0.50 N3), 2(C3 H5 N2)'
_chemical_formula_sum            'C12 H11 Cd Cl2 Co N10'
_chemical_formula_weight         537.55

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_H-M_alt        'P 4/n m m'
_space_group_name_Hall           '-P 4a 2a'

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

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

_cell_length_a                   15.186(7)
_cell_length_b                   15.186(7)
_cell_length_c                   8.659(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1997(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    643
_cell_measurement_theta_min      1.8962
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.181
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13988
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1288
_reflns_number_gt                1236
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²+21.6216P] 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         1288
_refine_ls_number_parameters     97
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_restrained_S_all      1.267
_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
Cd1 Cd 0.0000 0.0000 1.0000 0.0074(4) Uani 1 4 d S T P . .
Co1 Co 0.2500 -0.2500 1.0000 0.0062(5) Uani 1 8 d S TU P . .
Co2 Co 0.2500 0.2500 1.0557(2) 0.0062(5) Uani 1 8 d S TU P . .
Cl1 Cl -0.02886(12) -0.02886(12) 1.2891(3) 0.0282(6) Uani 1 2 d S T P . .
N1 N 0.2500 -0.2500 0.6491(12) 0.0092(11) Uani 1 4 d S TU P . .
H1 H 0.2500 -0.2500 0.5000 0.011 Uiso 1 8 d R U P . .
N2 N 0.1082(3) -0.1082(3) 1.0000 0.0088(8) Uani 1 2 d S TU P . .
N3 N 0.1077(3) 0.1077(3) 1.0547(7) 0.0085(8) Uani 1 2 d S TU P . .
N4 N 0.2500 0.2500 1.4066(15) 0.0079(12) Uani 1 8 d S TU P . .
N5 N 0.2500 0.2500 0.7034(16) 0.0085(12) Uani 1 8 d DS TU P . .
H2 H 0.2500 0.2500 0.5939 0.010 Uiso 1 8 d DR U P . .
C1 C 0.2500 -0.2500 0.7797(14) 0.0070(7) Uani 1 4 d S TU P . .
C2 C 0.1612(4) -0.1612(4) 1.0000 0.0076(6) Uani 1 2 d S TU P . .
C3 C 0.1612(4) 0.1612(4) 1.0548(9) 0.0076(6) Uani 1 2 d S TU P . .
C4 C 0.2500 0.2500 1.2758(18) 0.0066(7) Uani 1 8 d S TU P . .
C5 C 0.2500 0.2500 0.8350(17) 0.0068(7) Uani 1 8 d S TU P . .
C8 C 0.5121(8) 0.2500 0.2960(14) 0.0431(17) Uani 1 2 d DS TU P . .
H8A H 0.5162 0.2655 0.1889 0.052 Uiso 0.5 1 d R U P . .
C6 C 0.4992(7) 0.2500 0.5381(17) 0.0437(17) Uani 1 2 d DS TU P . .
H6B H 0.4930 0.2710 0.6420 0.052 Uiso 0.5 1 d R U P . .
N6 N 0.5130(11) 0.1705(6) 0.3649(15) 0.0434(17) Uani 0.5 1 d D U P . .
H6A H 0.5137 0.1219 0.3062 0.052 Uiso 0.5 1 d R U P . .
N7 N 0.5061(9) 0.1639(3) 0.5169(14) 0.0438(17) Uani 0.5 1 d D U P . .
H7A H 0.5073 0.1171 0.5800 0.053 Uiso 0.5 1 d R U P . .
C7 C 0.5031(11) 0.3076(8) 0.4169(11) 0.0434(17) Uani 0.5 1 d D U P . .
H7B H 0.5025 0.3705 0.4169 0.052 Uiso 0.5 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
Cd1 N2 2.324(7) 9_557 ?
Cd1 N2 2.324(7) . ?
Cd1 N3 2.362(7) 9_557 ?
Cd1 N3 2.362(7) . ?
Cd1 Cl1 2.579(3) . ?
Cd1 Cl1 2.579(3) 9_557 ?
Co1 C2 1.906(8) . ?
Co1 C2 1.906(8) 12_557 ?
Co1 C2 1.906(8) 11_657 ?
Co1 C2 1.906(8) 2_545 ?
Co1 C1 1.908(12) . ?
Co1 C1 1.908(12) 11_657 ?
Co2 C4 1.906(16) . ?
Co2 C3 1.908(8) 2 ?
Co2 C3 1.908(8) 4 ?
Co2 C3 1.908(8) 3 ?
Co2 C3 1.908(8) . ?
Co2 C5 1.911(15) . ?
N1 C1 1.131(16) . ?
N1 H1 1.2911 . ?
N2 C2 1.138(11) . ?
N3 C3 1.147(10) . ?
N4 C4 1.13(2) . ?
N5 C5 1.14(2) . ?
N5 H2 0.9477 . ?
C8 N6 1.346(3) . ?
C8 N6 1.346(3) 13_565 ?
C8 C7 1.371(2) . ?
C8 C7 1.371(2) 13_565 ?
C8 H8A 0.9587 . ?
C6 N7 1.324(3) 13_565 ?
C6 N7 1.325(3) . ?
C6 C7 1.368(3) 13_565 ?
C6 C7 1.368(3) . ?
C6 N6 1.936(17) 13_565 ?
C6 N6 1.936(17) . ?
C6 H6B 0.9586 . ?
N6 C7 0.579(17) 13_565 ?
N6 N7 1.324(5) . ?
N6 H6A 0.8971 . ?
N7 C7 0.969(14) 13_565 ?
N7 H7A 0.8974 . ?
C7 N6 0.579(17) 13_565 ?
C7 N7 0.969(14) 13_565 ?
C7 C7 1.75(2) 13_565 ?
C7 H7B 0.9562 . ?

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
N2 Cd1 N2 180.0 9_557 . ?
N2 Cd1 N3 90.000(1) 9_557 9_557 ?
N2 Cd1 N3 90.000(1) . 9_557 ?
N2 Cd1 N3 90.000(1) 9_557 . ?
N2 Cd1 N3 90.000(1) . . ?
N3 Cd1 N3 180.00(17) 9_557 . ?
N2 Cd1 Cl1 90.0 9_557 . ?
N2 Cd1 Cl1 90.0 . . ?
N3 Cd1 Cl1 87.65(17) 9_557 . ?
N3 Cd1 Cl1 92.35(17) . . ?
N2 Cd1 Cl1 90.0 9_557 9_557 ?
N2 Cd1 Cl1 90.0 . 9_557 ?
N3 Cd1 Cl1 92.35(17) 9_557 9_557 ?
N3 Cd1 Cl1 87.65(17) . 9_557 ?
Cl1 Cd1 Cl1 180.0 . 9_557 ?
C2 Co1 C2 90.000(1) . 12_557 ?
C2 Co1 C2 90.000(1) . 11_657 ?
C2 Co1 C2 180.0(2) 12_557 11_657 ?
C2 Co1 C2 180.0 . 2_545 ?
C2 Co1 C2 90.000(1) 12_557 2_545 ?
C2 Co1 C2 90.000(1) 11_657 2_545 ?
C2 Co1 C1 90.0 . . ?
C2 Co1 C1 90.000(2) 12_557 . ?
C2 Co1 C1 90.000(1) 11_657 . ?
C2 Co1 C1 90.0 2_545 . ?
C2 Co1 C1 90.0 . 11_657 ?
C2 Co1 C1 90.000(1) 12_557 11_657 ?
C2 Co1 C1 90.000(1) 11_657 11_657 ?
C2 Co1 C1 90.0 2_545 11_657 ?
C1 Co1 C1 180.0 . 11_657 ?
C4 Co2 C3 90.2(2) . 2 ?
C4 Co2 C3 90.2(2) . 4 ?
C3 Co2 C3 89.999(3) 2 4 ?
C4 Co2 C3 90.2(2) . 3 ?
C3 Co2 C3 89.999(4) 2 3 ?
C3 Co2 C3 179.5(5) 4 3 ?
C4 Co2 C3 90.2(2) . . ?
C3 Co2 C3 179.5(5) 2 . ?
C3 Co2 C3 89.999(5) 4 . ?
C3 Co2 C3 89.999(4) 3 . ?
C4 Co2 C5 180.0 . . ?
C3 Co2 C5 89.8(2) 2 . ?
C3 Co2 C5 89.8(2) 4 . ?
C3 Co2 C5 89.8(2) 3 . ?
C3 Co2 C5 89.8(2) . . ?
C1 N1 H1 180.0 . . ?
C2 N2 Cd1 180.0(6) . . ?
C3 N3 Cd1 168.5(6) . . ?
C5 N5 H2 180.0 . . ?
N1 C1 Co1 180.0 . . ?
N2 C2 Co1 180.0(7) . . ?
N3 C3 Co2 179.8(7) . . ?
N4 C4 Co2 180.0 . . ?
N5 C5 Co2 180.0 . . ?
N6 C8 N6 127.4(15) . 13_565 ?
N6 C8 C7 103.6(12) . . ?
N6 C8 C7 24.6(8) 13_565 . ?
N6 C8 C7 24.6(8) . 13_565 ?
N6 C8 C7 103.6(12) 13_565 13_565 ?
C7 C8 C7 79.3(13) . 13_565 ?
N6 C8 H8A 130.4 . . ?
N6 C8 H8A 102.0 13_565 . ?
C7 C8 H8A 126.1 . . ?
C7 C8 H8A 154.3 13_565 . ?
N7 C6 N7 161.6(16) 13_565 . ?
N7 C6 C7 121.4(13) 13_565 13_565 ?
N7 C6 C7 42.2(6) . 13_565 ?
N7 C6 C7 42.2(6) 13_565 . ?
N7 C6 C7 121.4(13) . . ?
C7 C6 C7 79.5(13) 13_565 . ?
N7 C6 N6 43.0(6) 13_565 13_565 ?
N7 C6 N6 120.0(11) . 13_565 ?
C7 C6 N6 78.4(10) 13_565 13_565 ?
C7 C6 N6 3.8(10) . 13_565 ?
N7 C6 N6 120.0(11) 13_565 . ?
N7 C6 N6 43.0(6) . . ?
C7 C6 N6 3.8(10) 13_565 . ?
C7 C6 N6 78.4(10) . . ?
N6 C6 N6 77.1(7) 13_565 . ?
N7 C6 H6B 79.1 13_565 . ?
N7 C6 H6B 117.8 . . ?
C7 C6 H6B 159.5 13_565 . ?
C7 C6 H6B 120.8 . . ?
N6 C6 H6B 122.0 13_565 . ?
N6 C6 H6B 160.8 . . ?
C7 N6 N7 41.5(11) 13_565 . ?
C7 N6 C8 80.1(6) 13_565 . ?
N7 N6 C8 120.5(12) . . ?
C7 N6 C6 9(2) 13_565 . ?
N7 N6 C6 43.0(6) . . ?
C8 N6 C6 77.5(9) . . ?
C7 N6 H6A 156.4 13_565 . ?
N7 N6 H6A 120.1 . . ?
C8 N6 H6A 119.2 . . ?
C6 N6 H6A 162.5 . . ?
C7 N7 N6 23.3(9) 13_565 . ?
C7 N7 C6 71.3(4) 13_565 . ?
N6 N7 C6 94.0(11) . . ?
C7 N7 H7A 154.1 13_565 . ?
N6 N7 H7A 131.6 . . ?
C6 N7 H7A 134.4 . . ?
N6 C7 N7 115.2(15) 13_565 13_565 ?
N6 C7 C6 167(3) 13_565 . ?
N7 C7 C6 66.5(4) 13_565 . ?
N6 C7 C8 75.4(5) 13_565 . ?
N7 C7 C8 164.3(16) 13_565 . ?
C6 C7 C8 100.5(13) . . ?
N6 C7 C7 125.0(8) 13_565 13_565 ?
N7 C7 C7 116.5(7) 13_565 13_565 ?
C6 C7 C7 50.2(7) . 13_565 ?
C8 C7 C7 50.4(7) . 13_565 ?
N6 C7 H7B 55.2 13_565 . ?
N7 C7 H7B 63.5 13_565 . ?
C6 C7 H7B 129.7 . . ?
C8 C7 H7B 129.7 . . ?
C7 C7 H7B 179.4 13_565 . ?

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
N6 C8 N6 C7 16(4) 13_565 . . 13_565 ?
C7 C8 N6 C7 9(2) . . . 13_565 ?
N6 C8 N6 N7 7(3) 13_565 . . . ?
C7 C8 N6 N7 -0.1(18) . . . . ?
C7 C8 N6 N7 -9(2) 13_565 . . . ?
N6 C8 N6 C6 7(2) 13_565 . . . ?
C7 C8 N6 C6 0.5(8) . . . . ?
C7 C8 N6 C6 -9(2) 13_565 . . . ?
C8 N6 N7 C7 14(3) . . . 13_565 ?
C6 N6 N7 C7 13(3) . . . 13_565 ?
C7 N6 N7 C6 -13(3) 13_565 . . . ?
C8 N6 N7 C6 0.9(18) . . . . ?
N7 C6 N7 C7 -31(6) 13_565 . . 13_565 ?
C7 C6 N7 C7 -7.0(13) . . . 13_565 ?
N6 C6 N7 C7 -11.1(19) 13_565 . . 13_565 ?
N6 C6 N7 C7 -5.5(15) . . . 13_565 ?
N7 C6 N7 N6 -25(5) 13_565 . . . ?
C7 C6 N7 N6 5.5(15) 13_565 . . . ?
C7 C6 N7 N6 -1.5(17) . . . . ?
N6 C6 N7 N6 -5.6(12) 13_565 . . . ?
N7 C6 C7 N6 101(8) 13_565 . . 13_565 ?
N7 C6 C7 N6 -68(7) . . . 13_565 ?
C7 C6 C7 N6 -73(7) 13_565 . . 13_565 ?
N6 C6 C7 N6 -70(7) . . . 13_565 ?
N7 C6 C7 N7 -169(2) . . . 13_565 ?
C7 C6 C7 N7 -173.9(11) 13_565 . . 13_565 ?
N6 C6 C7 N7 -101(8) 13_565 . . 13_565 ?
N6 C6 C7 N7 -170.2(17) . . . 13_565 ?
N7 C6 C7 C8 171(2) 13_565 . . . ?
N7 C6 C7 C8 1.5(15) . . . . ?
C7 C6 C7 C8 -3.2(14) 13_565 . . . ?
N6 C6 C7 C8 70(7) 13_565 . . . ?
N6 C6 C7 C8 0.5(8) . . . . ?
N7 C6 C7 C7 173.9(11) 13_565 . . 13_565 ?
N7 C6 C7 C7 4.8(9) . . . 13_565 ?
N6 C6 C7 C7 73(7) 13_565 . . 13_565 ?
N6 C6 C7 C7 3.7(10) . . . 13_565 ?
N6 C8 C7 N6 167(3) . . . 13_565 ?
C7 C8 C7 N6 171(2) 13_565 . . 13_565 ?
N6 C8 C7 N7 33(7) . . . 13_565 ?
N6 C8 C7 N7 -134(8) 13_565 . . 13_565 ?
C7 C8 C7 N7 37(7) 13_565 . . 13_565 ?
N6 C8 C7 C6 -0.7(11) . . . . ?
N6 C8 C7 C6 -167(3) 13_565 . . . ?
C7 C8 C7 C6 3.2(14) 13_565 . . . ?
N6 C8 C7 C7 -4.0(10) . . . 13_565 ?
N6 C8 C7 C7 -171(2) 13_565 . . 13_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7A Cl1 0.90 1.84 2.704(10) 161.3 11_657
N6 H6A Cl1 0.90 2.31 3.108(10) 148.8 3_554
N5 H2 N4 0.95 1.62 2.570(19) 180.0 1_554

_refine_diff_density_max         2.835
_refine_diff_density_min         -3.143
_refine_diff_density_rms         0.299





# start Validation Reply Form
_vrf_PLAT353_2-113K              
;
PROBLEM: Long    N-H (N0.87,N1.01A)  N1     -   H1     ..       1.29 Ang.  
RESPONSE: The proton was placed at the center of the N1..N1 hydrogen bond.
;
_vrf_PLAT112_2-113K              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.      a/2         93 %Fit  
RESPONSE: No additional symmetry was found by Platon software. The alert may be 
          due to the disordered guest.
;
# end Validation Reply Form

# end of cif




####################################################################### 
# 
# 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_4-113K
_database_code_depnum_ccdc_archive 'CCDC 1533740'
_audit_update_record             
;
2017-02-20 deposited with the CCDC.
2017-06-05 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 H Cd Cl2 Co N6, 2(C H5 N2 S)'
_chemical_formula_sum            'C8 H11 Cd Cl2 Co N10 S2'
_chemical_formula_weight         553.63

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

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

_cell_length_a                   15.026(6)
_cell_length_b                   15.026(6)
_cell_length_c                   17.267(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3899(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8097
_cell_measurement_theta_min      2.9554
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.443
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39003
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.711
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2236
_reflns_number_gt                2215
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+291.8011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2236
_refine_ls_number_parameters     115
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1381
_refine_ls_wR_factor_ref         0.2315
_refine_ls_wR_factor_gt          0.2312
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Cd1 Cd 0.5000 1.0000 0.5000 0.0127(3) Uani 1 2 d S . P . .
Co1 Co 0.7500 1.2500 0.5000 0.0096(6) Uani 1 4 d DS TU P . .
Co2 Co 0.7500 0.7500 0.53896(15) 0.0092(6) Uani 1 4 d DS TU P . .
Cl1 Cl 0.4659(3) 1.0491(2) 0.64213(18) 0.0280(8) Uani 1 1 d . . . . .
N3 N 0.6172(7) 1.0977(7) 0.4978(7) 0.0149(13) Uani 1 1 d . U . . .
N2 N 0.5978(7) 0.8840(7) 0.5383(6) 0.0182(18) Uani 1 1 d . U . . .
N5 N 0.7500 0.7500 0.3626(3) 0.021(4) Uani 1 4 d DS TU P . .
N1 N 0.7500 0.7500 0.7163(12) 0.020(4) Uani 1 4 d S TU P . .
N4 N 0.7500 1.2500 0.6740(3) 0.019(2) Uani 1 2 d DS TU P . .
C1 C 0.7500 0.7500 0.6490(12) 0.013(2) Uani 1 4 d S TU P . .
C2 C 0.6587(8) 0.8374(9) 0.5397(6) 0.0162(16) Uani 1 1 d . U . . .
C3 C 0.6637(9) 1.1588(8) 0.4947(8) 0.0148(13) Uani 1 1 d . U . . .
C4 C 0.7500 1.2500 0.6101(3) 0.0150(18) Uani 1 2 d DS TU P . .
C5 C 0.7500 0.7500 0.4291(2) 0.011(2) Uani 1 4 d DS TU P . .
S1 S 0.8264(4) 0.4819(4) 0.6892(3) 0.0514(13) Uani 1 1 d D U . . .
N6 N 0.6734(10) 0.4902(11) 0.7033(8) 0.054(4) Uani 1 1 d D U . . .
H6A H 0.6189 0.4948 0.7180 0.065 Uiso 1 1 calc R U . . .
H6B H 0.6856 0.4818 0.6552 0.065 Uiso 1 1 calc R U . . .
N7 N 0.7470(13) 0.5079(10) 0.8294(4) 0.054(3) Uani 1 1 d D U . . .
H7A H 0.7003 0.5144 0.8576 0.065 Uiso 1 1 calc R U . . .
H7B H 0.7989 0.5093 0.8504 0.065 Uiso 1 1 calc R U . . .
C6 C 0.7392(6) 0.4961(6) 0.7552(3) 0.054(3) Uani 1 1 d D U . . .
H2 H 0.7501 0.7500 0.3115 0.065 Uiso 1 4 d DR U P . .
H1 H 0.7501 1.2500 0.7500 0.065 Uiso 1 4 d DR U P . .
H3 H 0.8793 0.4867 0.7283 0.065 Uiso 1 1 d 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
Cd1 N3 2.293(10) 9_676 ?
Cd1 N3 2.293(10) . ?
Cd1 N2 2.373(10) . ?
Cd1 N2 2.373(10) 9_676 ?
Cd1 Cl1 2.614(3) . ?
Cd1 Cl1 2.614(3) 9_676 ?
Co1 C3 1.889(11) 3_675 ?
Co1 C3 1.889(11) 12_766 ?
Co1 C3 1.889(11) 10_576 ?
Co1 C3 1.889(11) . ?
Co1 C4 1.902(5) 10_576 ?
Co1 C4 1.902(5) . ?
Co2 C5 1.897(3) . ?
Co2 C2 1.899(11) 4_565 ?
Co2 C2 1.899(11) 2_655 ?
Co2 C2 1.899(11) 3_665 ?
Co2 C2 1.899(11) . ?
Co2 C1 1.90(2) . ?
N3 C3 1.155(15) . ?
N2 C2 1.153(15) . ?
N5 C5 1.148(4) . ?
N5 H2 0.8820 . ?
N1 C1 1.16(3) . ?
N4 C4 1.103(5) . ?
N4 H1 1.3124 . ?
N4 H1 1.3124 . ?
S1 C6 1.749(5) . ?
S1 H3 1.0462 . ?
N6 C6 1.338(5) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N7 C6 1.300(5) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?

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
N3 Cd1 N3 180.0 9_676 . ?
N3 Cd1 N2 90.0(4) 9_676 . ?
N3 Cd1 N2 90.0(4) . . ?
N3 Cd1 N2 90.0(4) 9_676 9_676 ?
N3 Cd1 N2 90.0(4) . 9_676 ?
N2 Cd1 N2 180.0 . 9_676 ?
N3 Cd1 Cl1 90.8(3) 9_676 . ?
N3 Cd1 Cl1 89.2(3) . . ?
N2 Cd1 Cl1 93.9(3) . . ?
N2 Cd1 Cl1 86.1(3) 9_676 . ?
N3 Cd1 Cl1 89.2(3) 9_676 9_676 ?
N3 Cd1 Cl1 90.8(3) . 9_676 ?
N2 Cd1 Cl1 86.1(3) . 9_676 ?
N2 Cd1 Cl1 93.9(3) 9_676 9_676 ?
Cl1 Cd1 Cl1 180.0 . 9_676 ?
C3 Co1 C3 90.14(4) 3_675 12_766 ?
C3 Co1 C3 90.14(4) 3_675 10_576 ?
C3 Co1 C3 174.4(8) 12_766 10_576 ?
C3 Co1 C3 174.4(8) 3_675 . ?
C3 Co1 C3 90.14(4) 12_766 . ?
C3 Co1 C3 90.14(4) 10_576 . ?
C3 Co1 C4 87.2(4) 3_675 10_576 ?
C3 Co1 C4 92.8(4) 12_766 10_576 ?
C3 Co1 C4 92.8(4) 10_576 10_576 ?
C3 Co1 C4 87.2(4) . 10_576 ?
C3 Co1 C4 92.8(4) 3_675 . ?
C3 Co1 C4 87.2(4) 12_766 . ?
C3 Co1 C4 87.2(4) 10_576 . ?
C3 Co1 C4 92.8(4) . . ?
C4 Co1 C4 180.0 10_576 . ?
C5 Co2 C2 90.4(3) . 4_565 ?
C5 Co2 C2 90.4(3) . 2_655 ?
C2 Co2 C2 179.3(7) 4_565 2_655 ?
C5 Co2 C2 90.4(3) . 3_665 ?
C2 Co2 C2 89.998(8) 4_565 3_665 ?
C2 Co2 C2 89.998(6) 2_655 3_665 ?
C5 Co2 C2 90.4(3) . . ?
C2 Co2 C2 89.997(6) 4_565 . ?
C2 Co2 C2 89.998(7) 2_655 . ?
C2 Co2 C2 179.3(7) 3_665 . ?
C5 Co2 C1 180.0 . . ?
C2 Co2 C1 89.6(3) 4_565 . ?
C2 Co2 C1 89.6(3) 2_655 . ?
C2 Co2 C1 89.6(3) 3_665 . ?
C2 Co2 C1 89.6(3) . . ?
C3 N3 Cd1 167.0(11) . . ?
C2 N2 Cd1 160.6(10) . . ?
C5 N5 H2 179.9 . . ?
C4 N4 H1 179.9 . . ?
C4 N4 H1 179.9 . . ?
H1 N4 H1 0.0 . . ?
N1 C1 Co2 180.0 . . ?
N2 C2 Co2 173.5(13) . . ?
N3 C3 Co1 171.8(13) . . ?
N4 C4 Co1 180.0 . . ?
N5 C5 Co2 180.0 . . ?
C6 S1 H3 98.0 . . ?
C6 N6 H6A 120.0 . . ?
C6 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C6 N7 H7A 120.0 . . ?
C6 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
N7 C6 N6 137.4(13) . . ?
N7 C6 S1 126.3(11) . . ?
N6 C6 S1 96.2(8) . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
S1 H3 Cl1 1.05 2.58 3.550(7) 153.5 8_766
N5 H2 N1 0.88 1.64 2.53(2) 179.9 13_755
N7 H7B Cl1 0.86 2.32 3.13(2) 157.0 8_766
N7 H7A Cl1 0.86 2.55 3.30(2) 145.5 7_646
N6 H6A Cl1 0.86 2.85 3.506(19) 134.4 7_646
N6 H6A Cl1 0.86 2.88 3.525(12) 133.5 2_655

_refine_diff_density_max         3.959
_refine_diff_density_min         -2.616
_refine_diff_density_rms         0.332



# start Validation Reply Form
_vrf_PLAT353_4-113K              
;
PROBLEM: Long    N-H (N0.87,N1.01A)  N4     -   H1     ..       1.31 Ang.  
RESPONSE: The proton was placed at the center of the N4..N4 hydrogen bond.
;
_vrf_PLAT771_4-113K              
;
PROBLEM: Suspect N-H Bond in CIF:   N4     --  H1      ..       1.31 Ang.  
RESPONSE: The proton was placed at the center of the N4..N4 hydrogen bond.
;
# end Validation Reply Form


# end of cif



####################################################################### 
# 
# 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_3-298K
_database_code_depnum_ccdc_archive 'CCDC 1533737'
_audit_update_record             
;
2017-02-20 deposited with the CCDC.
2017-06-05 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         '2(C3 H0.50 Cd0.50 Cl Co0.50 N3), 2(C H6 N3)'
_chemical_formula_sum            'C8 H13 Cd Cl2 Co N12'
_chemical_formula_weight         519.54
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_H-M_alt        'P 4/n m m'
_space_group_name_Hall           '-P 4a 2a'

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

_cell_length_a                   15.078(2)
_cell_length_b                   15.078(2)
_cell_length_c                   8.5930(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1953.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    520
_cell_measurement_theta_min      1.8775
_cell_measurement_theta_max      27.3903

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.228
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13185
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         27.427
_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             1260
_reflns_number_gt                1101
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+14.3384P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1260
_refine_ls_number_parameters     81
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.193
_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 1.2500 0.2500 0.7075(13) 0.0158(7) Uani 1 8 d S TU P . .
C2 C 1.1603(3) 0.1603(3) 0.9283(7) 0.0192(5) Uani 1 2 d S TU P . .
C3 C 1.2500 0.2500 1.1462(13) 0.0167(6) Uani 1 8 d S TU P . .
C4 C 0.8393(3) 0.1607(3) 1.0000 0.0200(5) Uani 1 2 d S TU P . .
C5 C 0.7500 0.2500 0.7780(9) 0.0186(6) Uani 1 4 d DS TU P . .
C6 C 0.2500 0.5036(7) 0.5311(13) 0.056(3) Uani 1 2 d S TU P . .
Cd1 Cd 1.0000 0.0000 1.0000 0.0187(2) Uani 1 4 d S T P . .
Cl1 Cl 1.03498(9) 0.03498(9) 1.29626(19) 0.0358(4) Uani 1 2 d S T P . .
Co1 Co 1.2500 0.2500 0.92761(17) 0.0151(3) Uani 1 8 d S TU P . .
Co2 Co 0.7500 0.2500 1.0000 0.0157(3) Uani 1 8 d S TU P . .
H1 H 1.2500 0.2500 1.3825(17) 0.019 Uiso 1 8 d DS U P . .
H2 H 0.7500 0.2500 0.5000 0.019 Uiso 1 8 d DS U P . .
N1 N 1.2500 0.2500 0.5739(15) 0.047(3) Uani 1 8 d S TU P . .
N2 N 1.1071(2) 0.1071(2) 0.9293(6) 0.0228(7) Uani 1 2 d S TU P . .
N3 N 1.2500 0.2500 1.2800(12) 0.0222(12) Uani 1 8 d DS TU P . .
N4 N 0.8922(3) 0.1078(3) 1.0000 0.0236(7) Uani 1 2 d S TU P . .
N5 N 0.7500 0.2500 0.6410(7) 0.0272(11) Uani 1 4 d DS TU P . .
N6 N 0.1742(4) 0.5086(5) 0.6038(9) 0.082(2) Uani 1 1 d . U . . .
H6A H 0.1733 0.5162 0.7029 0.099 Uiso 1 1 d R U . . .
H6B H 0.1252 0.5047 0.5529 0.099 Uiso 1 1 d R U . . .
N7 N 0.2500 0.4934(6) 0.3781(12) 0.073(3) Uani 1 2 d S TU P . .
H7A H 0.2994 0.4914 0.3282 0.088 Uiso 1 1 d 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
C1 N1 1.148(17) . ?
C1 Co1 1.891(11) . ?
C2 N2 1.135(8) . ?
C2 Co1 1.913(6) . ?
C3 N3 1.149(15) . ?
C3 Co1 1.879(11) . ?
C4 N4 1.128(8) . ?
C4 Co2 1.905(6) . ?
C5 N5 1.177(9) . ?
C5 Co2 1.908(8) . ?
C6 N6 1.305(8) . ?
C6 N6 1.305(8) 13_655 ?
C6 N7 1.323(14) . ?
Cd1 N4 2.298(6) . ?
Cd1 N4 2.298(6) 9_757 ?
Cd1 N2 2.362(5) . ?
Cd1 N2 2.362(5) 9_757 ?
Cd1 Cl1 2.6527(17) 9_757 ?
Cd1 Cl1 2.6527(17) . ?
Co1 C2 1.913(6) 3_755 ?
Co1 C2 1.913(6) 4_665 ?
Co1 C2 1.913(6) 2_645 ?
Co2 C4 1.905(6) 12_657 ?
Co2 C4 1.905(6) 10_667 ?
Co2 C4 1.905(6) 3_655 ?
Co2 C5 1.908(8) 10_667 ?
N3 H1 0.881(10) . ?
N5 H2 1.212(6) . ?
N6 H6A 0.8599 . ?
N6 H6B 0.8600 . ?
N7 H7A 0.8600 . ?

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 179.8(6) . . ?
N3 C3 Co1 180.0 . . ?
N4 C4 Co2 180.0(5) . . ?
N5 C5 Co2 180.0 . . ?
N6 C6 N6 122.4(11) . 13_655 ?
N6 C6 N7 118.8(5) . . ?
N6 C6 N7 118.8(5) 13_655 . ?
N4 Cd1 N4 180.0 . 9_757 ?
N4 Cd1 N2 90.000(1) . . ?
N4 Cd1 N2 90.000(1) 9_757 . ?
N4 Cd1 N2 90.000(1) . 9_757 ?
N4 Cd1 N2 90.000(1) 9_757 9_757 ?
N2 Cd1 N2 180.00(13) . 9_757 ?
N4 Cd1 Cl1 90.0 . 9_757 ?
N4 Cd1 Cl1 90.0 9_757 9_757 ?
N2 Cd1 Cl1 91.42(13) . 9_757 ?
N2 Cd1 Cl1 88.58(13) 9_757 9_757 ?
N4 Cd1 Cl1 90.0 . . ?
N4 Cd1 Cl1 90.0 9_757 . ?
N2 Cd1 Cl1 88.58(13) . . ?
N2 Cd1 Cl1 91.42(13) 9_757 . ?
Cl1 Cd1 Cl1 180.0 9_757 . ?
C3 Co1 C1 180.0 . . ?
C3 Co1 C2 89.81(18) . 3_755 ?
C1 Co1 C2 90.19(18) . 3_755 ?
C3 Co1 C2 89.81(18) . 4_665 ?
C1 Co1 C2 90.19(18) . 4_665 ?
C2 Co1 C2 89.999(2) 3_755 4_665 ?
C3 Co1 C2 89.81(18) . 2_645 ?
C1 Co1 C2 90.19(18) . 2_645 ?
C2 Co1 C2 89.999(3) 3_755 2_645 ?
C2 Co1 C2 179.6(4) 4_665 2_645 ?
C3 Co1 C2 89.81(18) . . ?
C1 Co1 C2 90.19(18) . . ?
C2 Co1 C2 179.6(4) 3_755 . ?
C2 Co1 C2 89.999(3) 4_665 . ?
C2 Co1 C2 89.999(3) 2_645 . ?
C4 Co2 C4 180.00(19) 12_657 10_667 ?
C4 Co2 C4 90.0 12_657 3_655 ?
C4 Co2 C4 90.0 10_667 3_655 ?
C4 Co2 C4 90.000(1) 12_657 . ?
C4 Co2 C4 90.000(1) 10_667 . ?
C4 Co2 C4 180.0 3_655 . ?
C4 Co2 C5 90.000(1) 12_657 . ?
C4 Co2 C5 90.000(1) 10_667 . ?
C4 Co2 C5 90.0 3_655 . ?
C4 Co2 C5 90.0 . . ?
C4 Co2 C5 90.000(1) 12_657 10_667 ?
C4 Co2 C5 90.000(1) 10_667 10_667 ?
C4 Co2 C5 90.0 3_655 10_667 ?
C4 Co2 C5 90.0 . 10_667 ?
C5 Co2 C5 180.0 . 10_667 ?
C2 N2 Cd1 165.5(5) . . ?
C3 N3 H1 180.000(12) . . ?
C4 N4 Cd1 180.0(4) . . ?
C5 N5 H2 180.0 . . ?
C6 N6 H6A 119.6 . . ?
C6 N6 H6B 120.3 . . ?
H6A N6 H6B 120.0 . . ?
C6 N7 H7A 120.0 . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H1 N1 0.881(10) 1.645(19) 2.526(16) 180.000(9) 1_556
N5 H2 N5 1.212(6) 1.212(6) 2.424(12) 180.000(1) 10_666
N6 H6B Cl1 0.86 2.66 3.438(8) 151.1 4_564
N6 H6B Cl1 0.86 2.78 3.292(6) 119.9 12_557
N7 H7A Cl1 0.86 2.54 3.345(3) 155.5 3_654

_refine_diff_density_max         2.524
_refine_diff_density_min         -2.980
_refine_diff_density_rms         0.155



# start Validation Reply Form
_vrf_PLAT353_3-298K              
;
PROBLEM: Long    N-H (N0.87,N1.01A)  N5     -   H2     ..       1.21 Ang.  
RESPONSE: The proton was placed at the center of the N5..N5 hydrogen bond.
;
####################################################################### 
# 
# 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_1-183K
_database_code_depnum_ccdc_archive 'CCDC 1533742'
_audit_update_record             
;
2017-02-20 deposited with the CCDC.
2017-06-05 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         '2(C3 H0.50 Cd0.50 Cl Co0.50 N3), 2(C3 H5 N2)'
_chemical_formula_sum            'C12 H11 Cd Cl2 Co N10'
_chemical_formula_weight         537.55

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_H-M_alt        'P 4/n m m'
_space_group_name_Hall           '-P 4a 2a'

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

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

_cell_length_a                   15.2789(13)
_cell_length_b                   15.2789(13)
_cell_length_c                   8.650(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2019.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    671
_cell_measurement_theta_min      1.8857
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.157
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14456
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.885
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1303
_reflns_number_gt                1259
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+6.3738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1303
_refine_ls_number_parameters     104
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.225
_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 0.2500 0.2500 1.1899(12) 0.0205(13) Uani 1 8 d S TU P . .
C2 C 0.1618(2) 0.1618(2) 0.9702(5) 0.0139(5) Uani 1 2 d S TU P . .
C3 C 0.2500 0.2500 0.7515(10) 0.0121(6) Uani 1 8 d S TU P . .
C4 C 0.1618(2) -0.1618(2) 1.0000 0.0137(5) Uani 1 2 d S TU P . .
C5 C 0.2500 -0.2500 0.7796(6) 0.0125(6) Uani 1 4 d DS TU P . .
C6 C 0.5069(8) 0.2283(6) 0.7019(16) 0.0729(18) Uani 0.5 1 d D U P . .
H6A H 0.5069 0.2128 0.8066 0.087 Uiso 0.5 1 d R U P . .
C7 C 0.5018(8) 0.2230(7) 0.4538(18) 0.0734(18) Uani 0.5 1 d D U P . .
H7A H 0.5018 0.2033 0.3519 0.088 Uiso 0.5 1 d R U P . .
C8 C 0.5036(9) 0.3073(9) 0.4930(14) 0.0729(18) Uani 0.5 1 d D U P . .
H8A H 0.5036 0.3597 0.4380 0.088 Uiso 0.5 1 d R U P . .
Cd1 Cd 0.0000 0.0000 1.0000 0.0137(2) Uani 1 4 d S T P . .
Cl1 Cl 0.01395(8) 0.01395(8) 1.29414(17) 0.0302(4) Uani 1 2 d S T P . .
Co1 Co 0.2500 0.2500 0.97000(14) 0.0106(3) Uani 1 8 d S TU P . .
Co2 Co 0.2500 -0.2500 1.0000 0.0105(3) Uani 1 8 d S TU P . .
H1 H 0.2500 0.2500 1.4217(16) 0.013 Uiso 1 8 d DS U P . .
H2 H 0.2500 -0.2500 0.5000 0.013 Uiso 1 8 d DS U P . .
N1 N 0.2500 0.2500 1.3199(10) 0.0217(13) Uani 1 8 d DS TU P . .
N2 N 0.1090(2) 0.1090(2) 0.9696(5) 0.0169(6) Uani 1 2 d S TU P . .
N3 N 0.2500 0.2500 0.6198(9) 0.0168(10) Uani 1 8 d S TU P . .
N4 N 0.1090(2) -0.1090(2) 1.0000 0.0166(6) Uani 1 2 d S TU P . .
N5 N 0.2500 -0.2500 0.6503(5) 0.0177(9) Uani 1 4 d DS TU P . .
N6 N 0.5039(9) 0.1756(8) 0.5852(13) 0.0733(18) Uani 0.5 1 d D U P . .
H6 H 0.5039 0.1192 0.5893 0.088 Uiso 0.5 1 d R U P . .
N7 N 0.5070(9) 0.3080(7) 0.6476(13) 0.0727(18) Uani 0.5 1 d D U P . .
H7 H 0.5070 0.3510 0.7119 0.087 Uiso 0.5 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 1.124(13) . ?
C1 Co1 1.902(10) . ?
C2 N2 1.141(6) . ?
C2 Co1 1.907(5) . ?
C3 N3 1.139(12) . ?
C3 Co1 1.890(9) . ?
C4 N4 1.140(7) . ?
C4 Co2 1.906(5) . ?
C5 N5 1.118(7) . ?
C5 Co2 1.907(6) . ?
C6 C6 0.663(17) 13_565 ?
C6 N7 0.727(13) 13_565 ?
C6 N6 1.292(9) . ?
C6 N7 1.305(9) . ?
C6 N6 1.783(14) 13_565 ?
C6 C8 1.888(18) 13_565 ?
C6 H6A 0.9357 . ?
C7 C8 0.575(15) 13_565 ?
C7 C7 0.82(2) 13_565 ?
C7 C8 1.332(10) . ?
C7 N6 1.348(9) . ?
C7 N7 1.74(2) 13_565 ?
C7 N6 1.922(14) 13_565 ?
C7 H7A 0.9312 . ?
C8 C7 0.575(15) 13_565 ?
C8 N6 0.839(15) 13_565 ?
C8 N7 1.338(9) . ?
C8 C8 1.75(3) 13_565 ?
C8 C6 1.888(18) 13_565 ?
C8 H8A 0.9313 . ?
Cd1 N4 2.355(5) . ?
Cd1 N4 2.355(5) 9_557 ?
Cd1 N2 2.369(4) 9_557 ?
Cd1 N2 2.369(5) . ?
Cd1 Cl1 2.5620(19) 9_557 ?
Cd1 Cl1 2.5620(19) . ?
Co1 C2 1.907(5) 2 ?
Co1 C2 1.907(5) 4 ?
Co1 C2 1.907(5) 3 ?
Co2 C4 1.906(5) 12_557 ?
Co2 C4 1.906(5) 11_657 ?
Co2 C4 1.906(5) 2_545 ?
Co2 C5 1.907(6) 11_657 ?
N1 H1 0.881(10) . ?
N5 H2 1.300(5) . ?
N6 N7 0.597(13) 13_565 ?
N6 C8 0.839(15) 13_565 ?
N6 C6 1.783(14) 13_565 ?
N6 C7 1.922(14) 13_565 ?
N6 H6 0.8618 . ?
N7 N6 0.597(13) 13_565 ?
N7 C6 0.727(13) 13_565 ?
N7 C7 1.74(2) 13_565 ?
N7 N7 1.77(2) 13_565 ?
N7 H7 0.8609 . ?

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 179.7(4) . . ?
N3 C3 Co1 180.0 . . ?
N4 C4 Co2 180.0(4) . . ?
N5 C5 Co2 180.0 . . ?
C6 C6 N7 139.7(15) 13_565 13_565 ?
C6 C6 N6 128.5(7) 13_565 . ?
N7 C6 N6 11.3(14) 13_565 . ?
C6 C6 N7 21.1(8) 13_565 . ?
N7 C6 N7 119(2) 13_565 . ?
N6 C6 N7 107.4(12) . . ?
C6 C6 N6 34.5(5) 13_565 13_565 ?
N7 C6 N6 105.2(16) 13_565 13_565 ?
N6 C6 N6 94.0(11) . 13_565 ?
N7 C6 N6 13.5(8) . 13_565 ?
C6 C6 C8 106.7(5) 13_565 13_565 ?
N7 C6 C8 33.0(14) 13_565 13_565 ?
N6 C6 C8 21.8(6) . 13_565 ?
N7 C6 C8 85.6(9) . 13_565 ?
N6 C6 C8 72.2(7) 13_565 13_565 ?
C6 C6 H6A 104.7 13_565 . ?
N7 C6 H6A 115.6 13_565 . ?
N6 C6 H6A 126.7 . . ?
N7 C6 H6A 125.8 . . ?
N6 C6 H6A 139.1 13_565 . ?
C8 C6 H6A 148.6 13_565 . ?
C8 C7 C7 144(3) 13_565 13_565 ?
C8 C7 C8 129(3) 13_565 . ?
C7 C7 C8 14.8(9) 13_565 . ?
C8 C7 N6 21(2) 13_565 . ?
C7 C7 N6 122.5(8) 13_565 . ?
C8 C7 N6 107.7(16) . . ?
C8 C7 N7 38(2) 13_565 13_565 ?
C7 C7 N7 105.8(5) 13_565 13_565 ?
C8 C7 N7 91.0(12) . 13_565 ?
N6 C7 N7 16.8(7) . 13_565 ?
C8 C7 N6 107(3) 13_565 13_565 ?
C7 C7 N6 36.3(4) 13_565 13_565 ?
C8 C7 N6 21.5(8) . 13_565 ?
N6 C7 N6 86.2(12) . 13_565 ?
N7 C7 N6 69.5(7) 13_565 13_565 ?
C8 C7 H7A 107.4 13_565 . ?
C7 C7 H7A 108.8 13_565 . ?
C8 C7 H7A 123.6 . . ?
N6 C7 H7A 128.6 . . ?
N7 C7 H7A 145.3 13_565 . ?
N6 C7 H7A 145.1 13_565 . ?
C7 C8 N6 144(3) 13_565 13_565 ?
C7 C8 C7 21.5(18) 13_565 . ?
N6 C8 C7 122.9(17) 13_565 . ?
C7 C8 N7 127(3) 13_565 . ?
N6 C8 N7 17.8(10) 13_565 . ?
C7 C8 N7 105.2(15) . . ?
C7 C8 C8 36(3) 13_565 13_565 ?
N6 C8 C8 108.2(12) 13_565 13_565 ?
C7 C8 C8 14.8(9) . 13_565 ?
N7 C8 C8 90.5(8) . 13_565 ?
C7 C8 C6 110(3) 13_565 13_565 ?
N6 C8 C6 34.9(10) 13_565 13_565 ?
C7 C8 C6 88.0(11) . 13_565 ?
N7 C8 C6 17.2(7) . 13_565 ?
C8 C8 C6 73.3(5) 13_565 13_565 ?
C7 C8 H8A 113.0 13_565 . ?
N6 C8 H8A 102.6 13_565 . ?
C7 C8 H8A 134.5 . . ?
N7 C8 H8A 120.2 . . ?
C8 C8 H8A 149.3 13_565 . ?
C6 C8 H8A 137.5 13_565 . ?
N4 Cd1 N4 180.0 . 9_557 ?
N4 Cd1 N2 90.000(1) . 9_557 ?
N4 Cd1 N2 90.000(1) 9_557 9_557 ?
N4 Cd1 N2 90.000(1) . . ?
N4 Cd1 N2 90.000(1) 9_557 . ?
N2 Cd1 N2 180.0 9_557 . ?
N4 Cd1 Cl1 90.0 . 9_557 ?
N4 Cd1 Cl1 90.0 9_557 9_557 ?
N2 Cd1 Cl1 89.60(10) 9_557 9_557 ?
N2 Cd1 Cl1 90.40(10) . 9_557 ?
N4 Cd1 Cl1 90.0 . . ?
N4 Cd1 Cl1 90.0 9_557 . ?
N2 Cd1 Cl1 90.39(10) 9_557 . ?
N2 Cd1 Cl1 89.61(10) . . ?
Cl1 Cd1 Cl1 180.0 9_557 . ?
C3 Co1 C1 180.0 . . ?
C3 Co1 C2 90.05(14) . 2 ?
C1 Co1 C2 89.95(14) . 2 ?
C3 Co1 C2 90.05(14) . . ?
C1 Co1 C2 89.95(14) . . ?
C2 Co1 C2 179.9(3) 2 . ?
C3 Co1 C2 90.05(14) . 4 ?
C1 Co1 C2 89.95(14) . 4 ?
C2 Co1 C2 90.000(1) 2 4 ?
C2 Co1 C2 90.000(1) . 4 ?
C3 Co1 C2 90.05(14) . 3 ?
C1 Co1 C2 89.95(14) . 3 ?
C2 Co1 C2 90.000(1) 2 3 ?
C2 Co1 C2 90.000(1) . 3 ?
C2 Co1 C2 179.9(3) 4 3 ?
C4 Co2 C4 90.0 . 12_557 ?
C4 Co2 C4 90.0 . 11_657 ?
C4 Co2 C4 180.0 12_557 11_657 ?
C4 Co2 C4 180.0 . 2_545 ?
C4 Co2 C4 90.0 12_557 2_545 ?
C4 Co2 C4 90.0 11_657 2_545 ?
C4 Co2 C5 90.0 . 11_657 ?
C4 Co2 C5 90.000(1) 12_557 11_657 ?
C4 Co2 C5 90.000(1) 11_657 11_657 ?
C4 Co2 C5 90.0 2_545 11_657 ?
C4 Co2 C5 90.0 . . ?
C4 Co2 C5 90.000(1) 12_557 . ?
C4 Co2 C5 90.000(1) 11_657 . ?
C4 Co2 C5 90.0 2_545 . ?
C5 Co2 C5 180.0 11_657 . ?
C1 N1 H1 180.000(13) . . ?
C2 N2 Cd1 173.4(4) . . ?
C4 N4 Cd1 180.0(4) . . ?
C5 N5 H2 180.0 . . ?
N7 N6 C8 137(2) 13_565 13_565 ?
N7 N6 C6 13.8(17) 13_565 . ?
C8 N6 C6 123.3(15) 13_565 . ?
N7 N6 C7 123(2) 13_565 . ?
C8 N6 C7 14.4(14) 13_565 . ?
C6 N6 C7 108.9(13) . . ?
N7 N6 C6 30.7(16) 13_565 13_565 ?
C8 N6 C6 106.4(14) 13_565 13_565 ?
C6 N6 C6 16.9(4) . 13_565 ?
C7 N6 C6 92.0(12) . 13_565 ?
N7 N6 C7 101(2) 13_565 13_565 ?
C8 N6 C7 35.6(10) 13_565 13_565 ?
C6 N6 C7 87.7(10) . 13_565 ?
C7 N6 C7 21.2(6) . 13_565 ?
C6 N6 C7 70.8(8) 13_565 13_565 ?
N7 N6 H6 112.5 13_565 . ?
C8 N6 H6 110.5 13_565 . ?
C6 N6 H6 126.2 . . ?
C7 N6 H6 124.9 . . ?
C6 N6 H6 143.1 13_565 . ?
C7 N6 H6 146.1 13_565 . ?
N6 N7 C6 155(3) 13_565 13_565 ?
N6 N7 C6 136(2) 13_565 . ?
C6 N7 C6 19.2(9) 13_565 . ?
N6 N7 C8 25.5(15) 13_565 . ?
C6 N7 C8 130(2) 13_565 . ?
C6 N7 C8 110.6(13) . . ?
N6 N7 C7 40.7(18) 13_565 13_565 ?
C6 N7 C7 114.5(17) 13_565 13_565 ?
C6 N7 C7 95.3(10) . 13_565 ?
C8 N7 C7 15.3(9) . 13_565 ?
N6 N7 N7 114.9(19) 13_565 13_565 ?
C6 N7 N7 40.3(15) 13_565 13_565 ?
C6 N7 N7 21.1(8) . 13_565 ?
C8 N7 N7 89.5(8) . 13_565 ?
C7 N7 N7 74.2(5) 13_565 13_565 ?
N6 N7 H7 105.3 13_565 . ?
C6 N7 H7 99.4 13_565 . ?
C6 N7 H7 118.6 . . ?
C8 N7 H7 130.7 . . ?
C7 N7 H7 146.0 13_565 . ?
N7 N7 H7 139.7 13_565 . ?

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
C8 C7 C8 C7 180.00(2) 13_565 . . 13_565 ?
N6 C7 C8 C7 -177(3) . . . 13_565 ?
N7 C7 C8 C7 -178(3) 13_565 . . 13_565 ?
N6 C7 C8 C7 -175(5) 13_565 . . 13_565 ?
C8 C7 C8 N6 -5(5) 13_565 . . 13_565 ?
C7 C7 C8 N6 175(5) 13_565 . . 13_565 ?
N6 C7 C8 N6 -2(2) . . . 13_565 ?
N7 C7 C8 N6 -3(3) 13_565 . . 13_565 ?
C8 C7 C8 N7 -2(4) 13_565 . . . ?
C7 C7 C8 N7 178(4) 13_565 . . . ?
N6 C7 C8 N7 0.2(12) . . . . ?
N7 C7 C8 N7 -0.6(10) 13_565 . . . ?
N6 C7 C8 N7 2(2) 13_565 . . . ?
C7 C7 C8 C8 179.999(15) 13_565 . . 13_565 ?
N6 C7 C8 C8 3(3) . . . 13_565 ?
N7 C7 C8 C8 2(3) 13_565 . . 13_565 ?
N6 C7 C8 C8 5(5) 13_565 . . 13_565 ?
C8 C7 C8 C6 -3(4) 13_565 . . 13_565 ?
C7 C7 C8 C6 177(4) 13_565 . . 13_565 ?
N6 C7 C8 C6 -0.2(8) . . . 13_565 ?
N7 C7 C8 C6 -1.1(10) 13_565 . . 13_565 ?
N6 C7 C8 C6 2(2) 13_565 . . 13_565 ?
C6 C6 N6 N7 171(8) 13_565 . . 13_565 ?
N7 C6 N6 N7 170(9) . . . 13_565 ?
N6 C6 N6 N7 171(8) 13_565 . . 13_565 ?
C8 C6 N6 N7 168(10) 13_565 . . 13_565 ?
C6 C6 N6 C8 3(3) 13_565 . . 13_565 ?
N7 C6 N6 C8 -168(10) 13_565 . . 13_565 ?
N7 C6 N6 C8 2(2) . . . 13_565 ?
N6 C6 N6 C8 3(3) 13_565 . . 13_565 ?
C6 C6 N6 C7 0.9(12) 13_565 . . . ?
N7 C6 N6 C7 -170(9) 13_565 . . . ?
N7 C6 N6 C7 -0.2(12) . . . . ?
N6 C6 N6 C7 0.9(12) 13_565 . . . ?
C8 C6 N6 C7 -1.7(18) 13_565 . . . ?
N7 C6 N6 C6 -171(8) 13_565 . . 13_565 ?
N7 C6 N6 C6 -1.1(9) . . . 13_565 ?
N6 C6 N6 C6 0.005(11) 13_565 . . 13_565 ?
C8 C6 N6 C6 -3(3) 13_565 . . 13_565 ?
C6 C6 N6 C7 0.6(8) 13_565 . . 13_565 ?
N7 C6 N6 C7 -170(8) 13_565 . . 13_565 ?
N7 C6 N6 C7 -0.5(10) . . . 13_565 ?
N6 C6 N6 C7 0.6(8) 13_565 . . 13_565 ?
C8 C6 N6 C7 -2(2) 13_565 . . 13_565 ?
C8 C7 N6 N7 171(8) 13_565 . . 13_565 ?
C7 C7 N6 N7 -4(3) 13_565 . . 13_565 ?
C8 C7 N6 N7 -3(3) . . . 13_565 ?
N6 C7 N6 N7 -4(3) 13_565 . . 13_565 ?
C7 C7 N6 C8 -175(6) 13_565 . . 13_565 ?
C8 C7 N6 C8 -174(6) . . . 13_565 ?
N7 C7 N6 C8 -171(8) 13_565 . . 13_565 ?
N6 C7 N6 C8 -175(6) 13_565 . . 13_565 ?
C8 C7 N6 C6 174(6) 13_565 . . . ?
C7 C7 N6 C6 -0.8(11) 13_565 . . . ?
C8 C7 N6 C6 0.0(11) . . . . ?
N7 C7 N6 C6 3(2) 13_565 . . . ?
N6 C7 N6 C6 -0.8(11) 13_565 . . . ?
C8 C7 N6 C6 174(6) 13_565 . . 13_565 ?
C7 C7 N6 C6 -0.6(8) 13_565 . . 13_565 ?
C8 C7 N6 C6 0.2(9) . . . 13_565 ?
N7 C7 N6 C6 3(3) 13_565 . . 13_565 ?
N6 C7 N6 C6 -0.6(8) 13_565 . . 13_565 ?
C8 C7 N6 C7 175(6) 13_565 . . 13_565 ?
C8 C7 N6 C7 0.8(9) . . . 13_565 ?
N7 C7 N6 C7 4(3) 13_565 . . 13_565 ?
N6 C7 N6 C7 0.000(8) 13_565 . . 13_565 ?
C6 C6 N7 N6 -173(6) 13_565 . . 13_565 ?
N7 C6 N7 N6 7(6) 13_565 . . 13_565 ?
N6 C6 N7 N6 5(4) . . . 13_565 ?
C8 C6 N7 N6 5(4) 13_565 . . 13_565 ?
N7 C6 N7 C6 -179.990(14) 13_565 . . 13_565 ?
N6 C6 N7 C6 178(2) . . . 13_565 ?
N6 C6 N7 C6 173(6) 13_565 . . 13_565 ?
C8 C6 N7 C6 178(2) 13_565 . . 13_565 ?
C6 C6 N7 C8 -177(3) 13_565 . . . ?
N7 C6 N7 C8 3(3) 13_565 . . . ?
N6 C6 N7 C8 0.3(15) . . . . ?
N6 C6 N7 C8 -4(3) 13_565 . . . ?
C8 C6 N7 C8 0.9(10) 13_565 . . . ?
C6 C6 N7 C7 -177(3) 13_565 . . 13_565 ?
N7 C6 N7 C7 3(3) 13_565 . . 13_565 ?
N6 C6 N7 C7 0.5(11) . . . 13_565 ?
N6 C6 N7 C7 -4(3) 13_565 . . 13_565 ?
C8 C6 N7 C7 1.1(10) 13_565 . . 13_565 ?
C6 C6 N7 N7 179.990(15) 13_565 . . 13_565 ?
N6 C6 N7 N7 -2(2) . . . 13_565 ?
N6 C6 N7 N7 -7(6) 13_565 . . 13_565 ?
C8 C6 N7 N7 -2(2) 13_565 . . 13_565 ?
C7 C8 N7 N6 -172(7) 13_565 . . 13_565 ?
C7 C8 N7 N6 -173(6) . . . 13_565 ?
C8 C8 N7 N6 -174(5) 13_565 . . 13_565 ?
C6 C8 N7 N6 -172(7) 13_565 . . 13_565 ?
C7 C8 N7 C6 0(4) 13_565 . . 13_565 ?
N6 C8 N7 C6 172(7) 13_565 . . 13_565 ?
C7 C8 N7 C6 -1(3) . . . 13_565 ?
C8 C8 N7 C6 -2(2) 13_565 . . 13_565 ?
C7 C8 N7 C6 1(3) 13_565 . . . ?
N6 C8 N7 C6 173(6) 13_565 . . . ?
C7 C8 N7 C6 -0.3(15) . . . . ?
C8 C8 N7 C6 -0.9(11) 13_565 . . . ?
C6 C8 N7 C6 1.1(13) 13_565 . . . ?
N6 C8 N7 C7 172(7) 13_565 . . 13_565 ?
C7 C8 N7 C7 -1.1(18) . . . 13_565 ?
C8 C8 N7 C7 -2(3) 13_565 . . 13_565 ?
C6 C8 N7 C7 0(4) 13_565 . . 13_565 ?
C7 C8 N7 N7 2(3) 13_565 . . 13_565 ?
N6 C8 N7 N7 174(5) 13_565 . . 13_565 ?
C7 C8 N7 N7 0.6(10) . . . 13_565 ?
C8 C8 N7 N7 0.000(3) 13_565 . . 13_565 ?
C6 C8 N7 N7 2(2) 13_565 . . 13_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 Cl1 0.86 2.49 3.189(11) 138.5 10_667
N6 H6 Cl1 0.86 2.28 3.082(12) 155.7 11_657
N5 H2 N5 1.300(5) 1.300(5) 2.600(9) 180.000(1) 11_656
N1 H1 N3 0.881(10) 1.713(16) 2.594(12) 180.000(8) 1_556

_refine_diff_density_max         2.032
_refine_diff_density_min         -1.920
_refine_diff_density_rms         0.135




# start Validation Reply Form
_vrf_PLAT353_1-183K              
;
PROBLEM: Long    N-H (N0.87,N1.01A)  N5     -   H2     ..       1.30 Ang.  
RESPONSE: The proton was placed at the center of the N5..N5 hydrogen bond.
;
_vrf_PLAT110_1-183K              
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check
RESPONSE: No additional symmetry was found by Platon software. The alert may be 
          due to the disordered guest.
;
_vrf_PLAT112_1-183K              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.        C        100 %Fit  
RESPONSE: No additional symmetry was found by Platon software. The alert may be 
          due to the disordered guest.
;
_vrf_PLAT113_1-183K              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group     P4/mmm Check 
RESPONSE: No additional symmetry was found by Platon software. The alert may be 
          due to the disordered guest.
;
####################################################################### 
# 
# 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_3-113K
_database_code_depnum_ccdc_archive 'CCDC 1533738'
_audit_update_record             
;
2017-02-20 deposited with the CCDC.
2017-06-05 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         '2(C3 H0.50 Cd0.50 Cl Co0.50 N3), 2(C H6 N3)'
_chemical_formula_sum            'C8 H13 Cd Cl2 Co N12'
_chemical_formula_weight         519.54

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_H-M_alt        'P 4/n m m'
_space_group_name_Hall           '-P 4a 2a'

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

_cell_length_a                   14.954(6)
_cell_length_b                   14.954(6)
_cell_length_c                   8.566(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1915.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    678
_cell_measurement_theta_min      1.9267
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.272
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13137
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.926
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             1238
_reflns_number_gt                1131
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+27.7711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1238
_refine_ls_number_parameters     80
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.332
_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 0.2500 0.2500 0.7022(17) 0.0076(7) Uani 1 8 d S TU P . .
C2 C 0.1604(4) 0.1604(4) 0.9267(8) 0.0111(6) Uani 1 2 d S TU P . .
C3 C 0.2500 0.2500 1.1433(17) 0.0078(7) Uani 1 8 d S TU P . .
C4 C -0.1608(4) 0.1608(4) 1.0000 0.0124(6) Uani 1 2 d S TU P . .
C5 C -0.2500 0.2500 0.7775(3) 0.0093(6) Uani 1 4 d DS TU P . .
C6 C 0.2500 0.5033(6) 0.5315(11) 0.025(2) Uani 1 2 d S TU P . .
Cd1 Cd 0.0000 0.0000 1.0000 0.0078(3) Uani 1 4 d S T P . .
Cl1 Cl 0.03611(9) 0.03611(9) 1.2969(2) 0.0145(4) Uani 1 2 d S T P . .
Co1 Co 0.2500 0.2500 0.9240(2) 0.0074(4) Uani 1 8 d S TU P . .
Co2 Co -0.2500 0.2500 1.0000 0.0082(4) Uani 1 8 d DS TU P . .
H1 H 0.2500 0.2500 1.3793(19) 0.010 Uiso 1 8 d DS U P . .
H2 H -0.2500 0.2500 0.5000 0.010 Uiso 1 8 d DS U P . .
N1 N 0.2500 0.2500 0.5688(17) 0.019(3) Uani 1 8 d S TU P . .
N2 N 0.1062(3) 0.1062(3) 0.9279(8) 0.0139(7) Uani 1 2 d S TU P . .
N3 N 0.2500 0.2500 1.2765(15) 0.0095(12) Uani 1 8 d DS TU P . .
N4 N -0.1070(3) 0.1070(3) 1.0000 0.0154(7) Uani 1 2 d S TU P . .
N5 N -0.2500 0.2500 0.6383(7) 0.0132(11) Uani 1 4 d DS TU P . .
N6 N 0.1736(4) 0.5091(5) 0.6056(8) 0.0384(16) Uani 1 1 d . U . . .
H6A H 0.1728 0.5167 0.7048 0.046 Uiso 1 1 d R U . . .
H6B H 0.1247 0.5052 0.5548 0.046 Uiso 1 1 d R U . . .
N7 N 0.2500 0.4925(6) 0.3772(10) 0.032(2) Uani 1 2 d S TU P . .
H7A H 0.2994 0.4905 0.3273 0.038 Uiso 1 1 d 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
C1 N1 1.14(2) . ?
C1 Co1 1.900(15) . ?
C2 N2 1.146(10) . ?
C2 Co1 1.894(7) . ?
C3 N3 1.141(19) . ?
C3 Co1 1.878(15) . ?
C4 N4 1.137(11) . ?
C4 Co2 1.886(8) . ?
C5 N5 1.192(6) . ?
C5 Co2 1.906(3) . ?
C6 N6 1.310(8) 13_655 ?
C6 N6 1.310(8) . ?
C6 N7 1.331(13) . ?
Cd1 N4 2.264(7) 9_557 ?
Cd1 N4 2.264(7) . ?
Cd1 N2 2.330(7) 9_557 ?
Cd1 N2 2.330(7) . ?
Cd1 Cl1 2.655(2) . ?
Cd1 Cl1 2.655(2) 9_557 ?
Co1 C2 1.895(7) 3 ?
Co1 C2 1.895(7) 4 ?
Co1 C2 1.895(7) 2 ?
Co2 C4 1.886(8) 12_567 ?
Co2 C4 1.886(8) 10_557 ?
Co2 C4 1.886(8) 3_455 ?
Co2 C5 1.906(3) 10_557 ?
N3 H1 0.881(10) . ?
N5 H2 1.185(6) . ?
N6 H6A 0.8571 . ?
N6 H6B 0.8541 . ?
N7 H7A 0.8540 . ?

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 179.8(8) . . ?
N3 C3 Co1 180.0 . . ?
N4 C4 Co2 180.0(6) . . ?
N5 C5 Co2 180.0 . . ?
N6 C6 N6 121.4(10) 13_655 . ?
N6 C6 N7 119.3(5) 13_655 . ?
N6 C6 N7 119.3(5) . . ?
N4 Cd1 N4 180.0 9_557 . ?
N4 Cd1 N2 90.000(1) 9_557 9_557 ?
N4 Cd1 N2 90.000(1) . 9_557 ?
N4 Cd1 N2 90.000(1) 9_557 . ?
N4 Cd1 N2 90.000(1) . . ?
N2 Cd1 N2 180.0 9_557 . ?
N4 Cd1 Cl1 90.0 9_557 . ?
N4 Cd1 Cl1 90.0 . . ?
N2 Cd1 Cl1 91.35(17) 9_557 . ?
N2 Cd1 Cl1 88.66(17) . . ?
N4 Cd1 Cl1 90.0 9_557 9_557 ?
N4 Cd1 Cl1 90.0 . 9_557 ?
N2 Cd1 Cl1 88.65(17) 9_557 9_557 ?
N2 Cd1 Cl1 91.35(17) . 9_557 ?
Cl1 Cd1 Cl1 180.0 . 9_557 ?
C3 Co1 C2 89.3(2) . . ?
C3 Co1 C2 89.3(2) . 3 ?
C2 Co1 C2 178.6(5) . 3 ?
C3 Co1 C2 89.3(2) . 4 ?
C2 Co1 C2 89.992(7) . 4 ?
C2 Co1 C2 89.992(7) 3 4 ?
C3 Co1 C2 89.3(2) . 2 ?
C2 Co1 C2 89.992(7) . 2 ?
C2 Co1 C2 89.992(7) 3 2 ?
C2 Co1 C2 178.6(5) 4 2 ?
C3 Co1 C1 180.0 . . ?
C2 Co1 C1 90.7(2) . . ?
C2 Co1 C1 90.7(2) 3 . ?
C2 Co1 C1 90.7(2) 4 . ?
C2 Co1 C1 90.7(2) 2 . ?
C4 Co2 C4 90.000(1) . 12_567 ?
C4 Co2 C4 90.000(1) . 10_557 ?
C4 Co2 C4 180.0 12_567 10_557 ?
C4 Co2 C4 180.0 . 3_455 ?
C4 Co2 C4 90.0 12_567 3_455 ?
C4 Co2 C4 90.0 10_557 3_455 ?
C4 Co2 C5 90.0 . 10_557 ?
C4 Co2 C5 90.000(1) 12_567 10_557 ?
C4 Co2 C5 90.000(1) 10_557 10_557 ?
C4 Co2 C5 90.0 3_455 10_557 ?
C4 Co2 C5 90.0 . . ?
C4 Co2 C5 90.000(1) 12_567 . ?
C4 Co2 C5 90.000(1) 10_557 . ?
C4 Co2 C5 90.0 3_455 . ?
C5 Co2 C5 180.0 10_557 . ?
C2 N2 Cd1 165.2(6) . . ?
C3 N3 H1 180.000(14) . . ?
C4 N4 Cd1 180.0(5) . . ?
C5 N5 H2 180.0 . . ?
C6 N6 H6A 120.1 . . ?
C6 N6 H6B 119.7 . . ?
H6A N6 H6B 120.1 . . ?
C6 N7 H7A 120.1 . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7A Cl1 0.85 2.51 3.300(3) 155.1 3_554
N6 H6B Cl1 0.85 2.76 3.271(6) 120.1 12_567
N6 H6B Cl1 0.85 2.65 3.418(7) 150.5 4_554
N5 H2 N5 1.185(6) 1.185(6) 2.370(12) 180.000(1) 10_556
N3 H1 N1 0.881(10) 1.62(2) 2.504(19) 180.000(11) 1_556

_refine_diff_density_max         2.872
_refine_diff_density_min         -3.016
_refine_diff_density_rms         0.212



# start Validation Reply Form
_vrf_PLAT353_3-113K              
;
PROBLEM: Long    N-H (N0.87,N1.01A)  N5     -   H2     ..       1.18 Ang.  
RESPONSE: The proton was placed at the center of the N5..N5 hydrogen bond.
;
####################################################################### 
# 
# 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_4-273K
_database_code_depnum_ccdc_archive 'CCDC 1533739'
_audit_update_record             
;
2017-02-20 deposited with the CCDC.
2017-06-05 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         '2(C3 H0.50 Cd0.50 Cl Co0.50 N3), 2(C H5 N2 S)'
_chemical_formula_sum            'C8 H11 Cd Cl2 Co N10 S2'
_chemical_formula_weight         553.63


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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_H-M_alt        'P 4/n m m'
_space_group_name_Hall           '-P 4a 2a'

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

_cell_length_a                   15.0723(16)
_cell_length_b                   15.0723(16)
_cell_length_c                   8.6294(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1960.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5463
_cell_measurement_theta_min      3.0201
_cell_measurement_theta_max      27.5281

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.429
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20779
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.720
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1271
_reflns_number_gt                1227
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1110P)²+53.6323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1271
_refine_ls_number_parameters     73
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0943
_refine_ls_wR_factor_ref         0.2447
_refine_ls_wR_factor_gt          0.2432
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.095
_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 0.1601(6) 0.1601(6) 1.0730(15) 0.030(2) Uani 1 2 d S TU P . .
C2 C 0.2500 0.2500 1.293(3) 0.026(4) Uani 1 8 d S TU P . .
C3 C 0.2500 0.2500 0.854(3) 0.035(4) Uani 1 8 d S TU P . .
C4 C 0.1607(6) -0.1607(6) 1.0000 0.028(2) Uani 1 2 d S TU P . .
C5 C 0.2500 -0.2500 0.7775(5) 0.028(3) Uani 1 4 d DS TU P . .
C6 C 0.5073(4) 0.2500 0.4886(7) 0.069(7) Uani 1 2 d DS TU P . .
Cd1 Cd 0.0000 0.0000 1.0000 0.0197(4) Uani 1 4 d S T P . .
Cl1 Cl 0.0405(2) 0.0405(2) 0.7137(5) 0.0481(10) Uani 1 2 d S T P . .
Co1 Co 0.2500 0.2500 1.0736(3) 0.0137(6) Uani 1 8 d S T P . .
Co2 Co 0.2500 -0.2500 1.0000 0.0131(6) Uani 1 8 d DS T P . .
H1 H 0.2500 0.2500 0.621(3) 0.016 Uiso 1 8 d DS U P . .
H2 H 0.2500 -0.2500 0.5000 0.016 Uiso 1 8 d DS U P . .
N1 N 0.1071(6) 0.1071(6) 1.0714(15) 0.036(2) Uani 1 2 d S TU P . .
N2 N 0.2500 0.2500 1.425(3) 0.033(4) Uani 1 8 d S TU P . .
N3 N 0.2500 0.2500 0.723(2) 0.036(4) Uani 1 8 d DS TU P . .
N4 N 0.1078(5) -0.1078(5) 1.0000 0.034(2) Uani 1 2 d S TU P . .
N5 N 0.2500 -0.2500 0.6473(6) 0.035(3) Uani 1 4 d DS TU P . .
N6 N 0.5148 0.1752 0.4116(6) 0.095(2) Uani 0.5 1 d DR U P . .
H6A H 0.5230 0.1840 0.3143 0.114 Uiso 0.5 1 d R U P . .
H6B H 0.5095 0.1259 0.4615 0.114 Uiso 0.5 1 d R U P . .
N7 N 0.4941(6) 0.2500 0.6397(8) 0.095(2) Uani 1 2 d DS TU P . .
H7A H 0.4903 0.2983 0.6924 0.114 Uiso 1 1 d R U . . .
S1 S 0.5154(6) 0.3497 0.3877(8) 0.095(2) Uani 0.5 1 d DR U P . .
H3 H 0.5067 0.4000 0.4782 0.114 Uiso 0.5 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 1.130(17) . ?
C1 Co1 1.916(13) . ?
C2 N2 1.14(3) . ?
C2 Co1 1.89(2) . ?
C3 N3 1.13(3) . ?
C3 Co1 1.90(3) . ?
C4 N4 1.127(17) . ?
C4 Co2 1.904(12) . ?
C5 N5 1.123(4) . ?
C5 Co2 1.920(4) . ?
C6 N6 1.313(3) 15_565 ?
C6 N6 1.313(3) . ?
C6 N7 1.320(3) . ?
C6 S1 1.7412(15) . ?
C6 S1 1.7412(15) 15_565 ?
Cd1 N4 2.298(12) . ?
Cd1 N4 2.298(12) 9_557 ?
Cd1 N1 2.364(12) . ?
Cd1 N1 2.364(12) 9_557 ?
Cd1 Cl1 2.617(4) 9_557 ?
Cd1 Cl1 2.617(4) . ?
Co1 C1 1.916(13) 3 ?
Co1 C1 1.916(13) 4 ?
Co1 C1 1.916(13) 2 ?
Co2 C4 1.904(12) 12_557 ?
Co2 C4 1.904(12) 10_657 ?
Co2 C4 1.904(12) 3_545 ?
Co2 C5 1.920(4) 10_657 ?
N3 H1 0.880(10) . ?
N5 H2 1.271(5) . ?
N6 S1 0.429(3) 15_565 ?
N6 H6A 0.8593 . ?
N6 H6B 0.8624 . ?
N7 H7A 0.8597 . ?
S1 N6 0.429(3) 15_565 ?
S1 H3 1.0956 . ?

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 179.4(13) . . ?
N2 C2 Co1 180.0 . . ?
N3 C3 Co1 180.0 . . ?
N4 C4 Co2 180.0(10) . . ?
N5 C5 Co2 180.0 . . ?
N6 C6 N6 118.3(4) 15_565 . ?
N6 C6 N7 120.9(2) 15_565 . ?
N6 C6 N7 120.8(2) . . ?
N6 C6 S1 1.0(3) 15_565 . ?
N6 C6 S1 118.9(2) . . ?
N7 C6 S1 120.29(8) . . ?
N6 C6 S1 118.9(2) 15_565 15_565 ?
N6 C6 S1 1.0(3) . 15_565 ?
N7 C6 S1 120.29(8) . 15_565 ?
S1 C6 S1 119.41(17) . 15_565 ?
N4 Cd1 N4 180.0 . 9_557 ?
N4 Cd1 N1 90.000(2) . . ?
N4 Cd1 N1 90.000(2) 9_557 . ?
N4 Cd1 N1 90.000(2) . 9_557 ?
N4 Cd1 N1 90.000(2) 9_557 9_557 ?
N1 Cd1 N1 180.0(6) . 9_557 ?
N4 Cd1 Cl1 90.0 . 9_557 ?
N4 Cd1 Cl1 90.0 9_557 9_557 ?
N1 Cd1 Cl1 94.1(3) . 9_557 ?
N1 Cd1 Cl1 85.9(3) 9_557 9_557 ?
N4 Cd1 Cl1 90.0 . . ?
N4 Cd1 Cl1 90.0 9_557 . ?
N1 Cd1 Cl1 85.9(3) . . ?
N1 Cd1 Cl1 94.1(3) 9_557 . ?
Cl1 Cd1 Cl1 180.0 9_557 . ?
C2 Co1 C3 180.000(11) . . ?
C2 Co1 C1 90.1(4) . . ?
C3 Co1 C1 89.9(4) . . ?
C2 Co1 C1 90.1(4) . 3 ?
C3 Co1 C1 89.9(4) . 3 ?
C1 Co1 C1 179.7(8) . 3 ?
C2 Co1 C1 90.1(4) . 4 ?
C3 Co1 C1 89.9(4) . 4 ?
C1 Co1 C1 90.000(5) . 4 ?
C1 Co1 C1 90.000(5) 3 4 ?
C2 Co1 C1 90.1(4) . 2 ?
C3 Co1 C1 89.9(4) . 2 ?
C1 Co1 C1 90.000(4) . 2 ?
C1 Co1 C1 90.000(5) 3 2 ?
C1 Co1 C1 179.7(8) 4 2 ?
C4 Co2 C4 90.000(1) . 12_557 ?
C4 Co2 C4 90.000(1) . 10_657 ?
C4 Co2 C4 180.0(4) 12_557 10_657 ?
C4 Co2 C4 180.0 . 3_545 ?
C4 Co2 C4 90.000(1) 12_557 3_545 ?
C4 Co2 C4 90.000(1) 10_657 3_545 ?
C4 Co2 C5 90.0 . 10_657 ?
C4 Co2 C5 90.000(1) 12_557 10_657 ?
C4 Co2 C5 90.000(1) 10_657 10_657 ?
C4 Co2 C5 90.0 3_545 10_657 ?
C4 Co2 C5 90.0 . . ?
C4 Co2 C5 90.000(1) 12_557 . ?
C4 Co2 C5 90.000(1) 10_657 . ?
C4 Co2 C5 90.0 3_545 . ?
C5 Co2 C5 180.0 10_657 . ?
C1 N1 Cd1 165.6(12) . . ?
C3 N3 H1 180.000(14) . . ?
C4 N4 Cd1 180.0(9) . . ?
C5 N5 H2 180.0 . . ?
S1 N6 C6 175.8(13) 15_565 . ?
S1 N6 H6A 70.3 15_565 . ?
C6 N6 H6A 112.0 . . ?
S1 N6 H6B 59.1 15_565 . ?
C6 N6 H6B 118.6 . . ?
H6A N6 H6B 129.4 . . ?
C6 N7 H7A 122.2 . . ?
N6 S1 C6 3.2(9) 15_565 . ?
N6 S1 H3 105.2 15_565 . ?
C6 S1 H3 103.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 C6 S1 N6 -57(15) . . . 15_565 ?
N7 C6 S1 N6 123(15) . . . 15_565 ?
S1 C6 S1 N6 -58(16) 15_565 . . 15_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
S1 H3 S1 1.10 2.76 3.467(13) 121.6 8_666
S1 H3 Cl1 1.10 2.33 3.370(7) 157.4 3
N7 H7A Cl1 0.86 2.48 3.264(3) 151.7 3
N6 H6B S1 0.86 2.99 3.601(8) 129.1 12_656
N6 H6B Cl1 0.86 2.96 3.447(4) 117.4 10_656
N6 H6B Cl1 0.86 2.64 3.408(5) 149.1 2
N5 H2 N5 1.271(5) 1.271(5) 2.542(10) 180.000(0) 10_656
N3 H1 N2 0.880(10) 1.69(3) 2.57(3) 180.000(9) 1_554

_refine_diff_density_max         1.882
_refine_diff_density_min         -3.584
_refine_diff_density_rms         0.275



# start Validation Reply Form
_vrf_PLAT353_4-273K              
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PROBLEM: Long    N-H (N0.87,N1.01A)  N5     -   H2     ..       1.27 Ang.  
RESPONSE: The proton was placed at the center of the N5..N5 hydrogen bond.
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