# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_Cd3_6N2
_database_code_depnum_ccdc_archive 'CCDC 1561841'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H8 Cd2 N20'
_chemical_formula_weight         609.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   P2(1)3

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

_cell_length_a                   18.6598(7)
_cell_length_b                   18.6598(7)
_cell_length_c                   18.6598(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6497.1(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9282
_cell_measurement_theta_min      4.881
_cell_measurement_theta_max      55.764

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_T_max  0.7269
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25437
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         25.98
_reflns_number_total             4236
_reflns_number_gt                4166
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0353P)²+6.4160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(5)
_refine_ls_number_reflns         4236
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.008296(19) 0.008296(19) 0.008296(19) 0.01029(14) Uani 1 3 d S . .
Cd2 Cd -0.11680(2) 0.11798(2) 0.14719(2) 0.01192(8) Uani 1 1 d . . .
Cd3 Cd -0.38243(2) 0.11757(2) 0.38243(2) 0.01129(12) Uani 1 3 d S . .
Cd4 Cd -0.25691(2) 0.24309(2) 0.25691(2) 0.01059(14) Uani 1 3 d S . .
N12 N -0.2673(2) 0.2530(2) 0.3828(2) 0.0131(10) Uani 1 1 d . . .
C10 C -0.2222(3) -0.0482(4) 0.0106(3) 0.0238(15) Uani 1 1 d . . .
H10A H -0.2619 -0.0766 -0.0038 0.029 Uiso 1 1 calc R . .
C11 C -0.0199(4) 0.2264(4) 0.2536(4) 0.0303(18) Uani 1 1 d . . .
H11A H 0.0243 0.2063 0.2383 0.036 Uiso 1 1 calc R . .
N7 N -0.1311(2) 0.2486(2) 0.2641(3) 0.0143(10) Uani 1 1 d . . .
N6 N -0.0250(3) 0.0387(3) 0.1817(2) 0.0146(11) Uani 1 1 d . . .
N5 N 0.0150(3) 0.0025(2) 0.1346(2) 0.0147(10) Uani 1 1 d . . .
N4 N -0.1168(2) -0.0025(2) 0.0167(2) 0.0114(10) Uani 1 1 d . . .
N3 N -0.0845(3) 0.2071(3) 0.2291(3) 0.0167(12) Uani 1 1 d . . .
N2 N -0.1558(3) 0.0281(3) 0.0689(3) 0.0159(10) Uani 1 1 d . . .
C20 C -0.0020(4) 0.0203(4) 0.2470(3) 0.0300(17) Uani 1 1 d . . .
H20A H -0.0203 0.0373 0.2913 0.036 Uiso 1 1 calc R . .
N8 N -0.2345(3) 0.3024(3) 0.4229(3) 0.0154(11) Uani 1 1 d . . .
N9 N 0.0616(3) -0.0393(3) 0.1687(3) 0.0162(11) Uani 1 1 d . . .
C27 C -0.0269(3) 0.2792(4) 0.3036(3) 0.0260(16) Uani 1 1 d . . .
H27A H 0.0105 0.3018 0.3297 0.031 Uiso 1 1 calc R . .
C28 C 0.0526(3) -0.0273(4) 0.2383(3) 0.0241(16) Uani 1 1 d . . .
H28A H 0.0797 -0.0485 0.2758 0.029 Uiso 1 1 calc R . .
N10 N -0.0970(3) 0.2925(3) 0.3085(3) 0.0176(12) Uani 1 1 d . . .
N1 N -0.3142(3) 0.2160(3) 0.4227(3) 0.0160(11) Uani 1 1 d . . .
C4 C -0.2615(3) 0.2969(3) 0.4910(3) 0.0199(14) Uani 1 1 d . . .
H4A H -0.2487 0.3247 0.5316 0.024 Uiso 1 1 calc R . .
N11 N -0.1561(3) -0.0494(3) -0.0194(3) 0.0167(11) Uani 1 1 d . . .
C7 C -0.2219(3) 0.0000(4) 0.0641(4) 0.0272(16) Uani 1 1 d . . .
H7A H -0.2617 0.0120 0.0936 0.033 Uiso 1 1 calc R . .
C91 C -0.3117(3) 0.2418(4) 0.4879(3) 0.0216(14) Uani 1 1 d . . .
H91A H -0.3399 0.2254 0.5271 0.026 Uiso 1 1 calc R . .
N13 N 0.1303(7) 0.1629(5) 0.1319(8) 0.054(3) Uiso 0.67 1 d P . .
N14 N -0.1372(4) 0.1307(4) 0.4070(4) 0.062(2) Uiso 1 1 d . . .
N15 N -0.0962(6) 0.1040(6) 0.3892(6) 0.096(3) Uiso 1 1 d . . .
N16 N -0.3947(7) -0.1053(7) 0.1053(7) 0.118(9) Uiso 1 3 d S . .
N17 N -0.3669(9) -0.1331(9) 0.1331(9) 0.155(13) Uiso 1 3 d S . .
N18 N -0.3355(9) 0.1607(10) 0.6691(9) 0.154(6) Uiso 1 1 d . . .
N19 N -0.3252(12) 0.1961(12) 0.6992(12) 0.235(11) Uiso 1 1 d . . .
N20 N -0.3587(9) 0.3814(10) 0.6417(9) 0.161(6) Uiso 1 1 d . . .
N21 N -0.4041(9) 0.3701(9) 0.6094(10) 0.169(7) Uiso 1 1 d . . .
N22 N 0.0516(12) -0.0516(12) 0.4484(12) 0.177(13) Uiso 1 3 d S . .
N23 N 0.024(2) -0.024(2) 0.476(2) 0.50(6) Uiso 1 3 d S . .


_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 N4 2.348(4) . ?
Cd1 N4 2.348(4) 9 ?
Cd1 N4 2.348(4) 5 ?
Cd1 N5 2.363(4) 9 ?
Cd1 N5 2.363(4) . ?
Cd1 N5 2.363(4) 5 ?
Cd2 N3 2.338(5) . ?
Cd2 N2 2.340(5) . ?
Cd2 N8 2.347(5) 11_455 ?
Cd2 N9 2.353(5) 9 ?
Cd2 N6 2.354(5) . ?
Cd2 N10 2.372(5) 11_455 ?
Cd3 N11 2.343(5) 7_455 ?
Cd3 N11 2.343(5) 12_455 ?
Cd3 N11 2.343(5) 2_455 ?
Cd3 N1 2.357(5) . ?
Cd3 N1 2.357(5) 8 ?
Cd3 N1 2.357(5) 11_455 ?
Cd4 N7 2.354(4) 8 ?
Cd4 N7 2.354(4) . ?
Cd4 N7 2.354(4) 11_455 ?
Cd4 N12 2.364(5) . ?
Cd4 N12 2.364(5) 8 ?
Cd4 N12 2.364(5) 11_455 ?
N12 N8 1.337(7) . ?
N12 N1 1.340(6) . ?
C10 C7 1.345(9) . ?
C10 N11 1.353(8) . ?
C10 H10A 0.9500 . ?
C11 N3 1.338(9) . ?
C11 C27 1.363(9) . ?
C11 H11A 0.9500 . ?
N7 N10 1.326(7) . ?
N7 N3 1.336(7) . ?
N6 N5 1.335(6) . ?
N6 C20 1.338(8) . ?
N5 N9 1.330(7) . ?
N4 N11 1.327(7) . ?
N4 N2 1.344(7) . ?
N2 C7 1.343(8) . ?
C20 C28 1.360(9) . ?
C20 H20A 0.9500 . ?
N8 C4 1.370(8) . ?
N8 Cd2 2.347(5) 8 ?
N9 C28 1.329(8) . ?
N9 Cd2 2.353(5) 5 ?
C27 N10 1.335(8) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
N10 Cd2 2.372(5) 8 ?
N1 C91 1.310(8) . ?
C4 C91 1.392(9) . ?
C4 H4A 0.9500 . ?
N11 Cd3 2.343(5) 2_454 ?
C7 H7A 0.9500 . ?
C91 H91A 0.9500 . ?
N13 N13 0.839(16) 5 ?
N13 N13 0.839(16) 9 ?
N14 N15 0.972(13) . ?
N16 N17 0.90(4) . ?
N18 N19 0.89(3) . ?
N20 N21 1.060(18) . ?
N22 N23 0.91(9) . ?

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
N4 Cd1 N4 89.25(16) . 9 ?
N4 Cd1 N4 89.25(16) . 5 ?
N4 Cd1 N4 89.25(16) 9 5 ?
N4 Cd1 N5 92.11(15) . 9 ?
N4 Cd1 N5 88.96(18) 9 9 ?
N4 Cd1 N5 177.74(16) 5 9 ?
N4 Cd1 N5 88.96(18) . . ?
N4 Cd1 N5 177.74(16) 9 . ?
N4 Cd1 N5 92.11(15) 5 . ?
N5 Cd1 N5 89.72(16) 9 . ?
N4 Cd1 N5 177.74(16) . 5 ?
N4 Cd1 N5 92.11(15) 9 5 ?
N4 Cd1 N5 88.96(18) 5 5 ?
N5 Cd1 N5 89.72(16) 9 5 ?
N5 Cd1 N5 89.72(16) . 5 ?
N3 Cd2 N2 176.50(19) . . ?
N3 Cd2 N8 86.75(16) . 11_455 ?
N2 Cd2 N8 90.02(17) . 11_455 ?
N3 Cd2 N9 89.94(19) . 9 ?
N2 Cd2 N9 93.20(16) . 9 ?
N8 Cd2 N9 175.24(19) 11_455 9 ?
N3 Cd2 N6 94.64(16) . . ?
N2 Cd2 N6 86.94(18) . . ?
N8 Cd2 N6 94.20(17) 11_455 . ?
N9 Cd2 N6 89.47(17) 9 . ?
N3 Cd2 N10 91.74(17) . 11_455 ?
N2 Cd2 N10 86.92(18) . 11_455 ?
N8 Cd2 N10 90.21(18) 11_455 11_455 ?
N9 Cd2 N10 86.47(17) 9 11_455 ?
N6 Cd2 N10 172.43(15) . 11_455 ?
N11 Cd3 N11 89.00(18) 7_455 12_455 ?
N11 Cd3 N11 89.00(17) 7_455 2_455 ?
N11 Cd3 N11 89.00(18) 12_455 2_455 ?
N11 Cd3 N1 90.57(17) 7_455 . ?
N11 Cd3 N1 179.31(19) 12_455 . ?
N11 Cd3 N1 90.46(17) 2_455 . ?
N11 Cd3 N1 90.46(17) 7_455 8 ?
N11 Cd3 N1 90.57(17) 12_455 8 ?
N11 Cd3 N1 179.31(19) 2_455 8 ?
N1 Cd3 N1 89.97(17) . 8 ?
N11 Cd3 N1 179.31(19) 7_455 11_455 ?
N11 Cd3 N1 90.46(17) 12_455 11_455 ?
N11 Cd3 N1 90.57(17) 2_455 11_455 ?
N1 Cd3 N1 89.97(17) . 11_455 ?
N1 Cd3 N1 89.97(17) 8 11_455 ?
N7 Cd4 N7 90.93(16) 8 . ?
N7 Cd4 N7 90.93(16) 8 11_455 ?
N7 Cd4 N7 90.93(16) . 11_455 ?
N7 Cd4 N12 87.77(15) 8 . ?
N7 Cd4 N12 91.24(18) . . ?
N7 Cd4 N12 177.49(16) 11_455 . ?
N7 Cd4 N12 91.24(18) 8 8 ?
N7 Cd4 N12 177.49(16) . 8 ?
N7 Cd4 N12 87.77(15) 11_455 8 ?
N12 Cd4 N12 90.11(15) . 8 ?
N7 Cd4 N12 177.49(16) 8 11_455 ?
N7 Cd4 N12 87.77(15) . 11_455 ?
N7 Cd4 N12 91.24(18) 11_455 11_455 ?
N12 Cd4 N12 90.11(15) . 11_455 ?
N12 Cd4 N12 90.11(15) 8 11_455 ?
N8 N12 N1 110.1(4) . . ?
N8 N12 Cd4 124.9(4) . . ?
N1 N12 Cd4 124.4(3) . . ?
C7 C10 N11 108.4(6) . . ?
C7 C10 H10A 125.8 . . ?
N11 C10 H10A 125.8 . . ?
N3 C11 C27 110.0(6) . . ?
N3 C11 H11A 125.0 . . ?
C27 C11 H11A 125.0 . . ?
N10 N7 N3 110.6(4) . . ?
N10 N7 Cd4 122.7(4) . . ?
N3 N7 Cd4 126.6(4) . . ?
N5 N6 C20 106.9(5) . . ?
N5 N6 Cd2 123.0(3) . . ?
C20 N6 Cd2 130.1(4) . . ?
N9 N5 N6 110.3(4) . . ?
N9 N5 Cd1 122.6(3) . . ?
N6 N5 Cd1 127.1(4) . . ?
N11 N4 N2 110.4(4) . . ?
N11 N4 Cd1 125.0(3) . . ?
N2 N4 Cd1 123.5(3) . . ?
N7 N3 C11 105.2(5) . . ?
N7 N3 Cd2 124.4(4) . . ?
C11 N3 Cd2 130.3(4) . . ?
C7 N2 N4 106.5(5) . . ?
C7 N2 Cd2 127.4(4) . . ?
N4 N2 Cd2 126.0(4) . . ?
N6 C20 C28 107.4(6) . . ?
N6 C20 H20A 126.3 . . ?
C28 C20 H20A 126.3 . . ?
N12 N8 C4 107.4(5) . . ?
N12 N8 Cd2 125.4(4) . 8 ?
C4 N8 Cd2 127.3(4) . 8 ?
C28 N9 N5 106.6(5) . . ?
C28 N9 Cd2 125.6(4) . 5 ?
N5 N9 Cd2 127.7(4) . 5 ?
N10 C27 C11 106.0(5) . . ?
N10 C27 H27A 127.0 . . ?
C11 C27 H27A 127.0 . . ?
N9 C28 C20 108.8(6) . . ?
N9 C28 H28A 125.6 . . ?
C20 C28 H28A 125.6 . . ?
N7 N10 C27 108.2(5) . . ?
N7 N10 Cd2 127.8(4) . 8 ?
C27 N10 Cd2 124.0(4) . 8 ?
C91 N1 N12 107.7(5) . . ?
C91 N1 Cd3 127.0(4) . . ?
N12 N1 Cd3 125.2(4) . . ?
N8 C4 C91 105.4(6) . . ?
N8 C4 H4A 127.3 . . ?
C91 C4 H4A 127.3 . . ?
N4 N11 C10 106.5(5) . . ?
N4 N11 Cd3 125.8(4) . 2_454 ?
C10 N11 Cd3 127.7(4) . 2_454 ?
N2 C7 C10 108.3(6) . . ?
N2 C7 H7A 125.9 . . ?
C10 C7 H7A 125.9 . . ?
N1 C91 C4 109.5(6) . . ?
N1 C91 H91A 125.3 . . ?
C4 C91 H91A 125.3 . . ?
N13 N13 N13 60.000(4) 5 9 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_Zn3
_database_code_depnum_ccdc_archive 'CCDC 1561839'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_Zn3                 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       2012 Ang3
RESPONSE: porous structure
;
# Added during the CSD deposition process: Wednesday 12 July 2017 01:17 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 N6 Zn'
_chemical_formula_weight         201.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fd-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   17.6639(19)
_cell_length_b                   17.6639(19)
_cell_length_c                   17.6639(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5511.4(10)
_cell_formula_units_Z            24
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    2725
_cell_measurement_theta_min      6.524
_cell_measurement_theta_max      55.969

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    2.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7793
_exptl_absorpt_correction_T_max  0.8175
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8464
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         25.92
_reflns_number_total             297
_reflns_number_gt                287
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0567P)²+111.8196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         297
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 0.5000 0.0000 0.0090(4) Uani 1 12 d S . .
Zn2 Zn 0.8750 0.3750 -0.1250 0.0078(5) Uani 1 24 d S . .
N2 N 0.91872(14) 0.41872(14) 0.0413(2) 0.0119(8) Uani 1 2 d S . .
N1 N 0.8750 0.3750 -0.0024(3) 0.0096(10) Uani 1 4 d S . .
C1 C 0.90207(17) 0.40207(17) 0.1140(2) 0.0152(9) Uani 1 2 d S . .
H1A H 0.9244 0.4244 0.1575 0.018 Uiso 1 2 calc SR . .


_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
Zn1 N2 2.158(3) 177_656 ?
Zn1 N2 2.158(3) 81_554 ?
Zn1 N2 2.158(3) 97_765 ?
Zn1 N2 2.158(3) 125_665 ?
Zn1 N2 2.158(3) . ?
Zn1 N2 2.158(3) 29_644 ?
Zn2 N1 2.166(5) 35_545 ?
Zn2 N1 2.166(5) 81_554 ?
Zn2 N1 2.166(5) . ?
Zn2 N1 2.166(5) 75_644 ?
Zn2 N1 2.166(5) 29_644 ?
Zn2 N1 2.166(5) 7_564 ?
N2 N1 1.338(4) . ?
N2 C1 1.349(5) . ?
N1 N2 1.338(4) 26_654 ?
C1 C1 1.352(8) 26_654 ?
C1 H1A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N2 180.0 177_656 81_554 ?
N2 Zn1 N2 90.44(13) 177_656 97_765 ?
N2 Zn1 N2 89.56(13) 81_554 97_765 ?
N2 Zn1 N2 90.44(13) 177_656 125_665 ?
N2 Zn1 N2 89.56(13) 81_554 125_665 ?
N2 Zn1 N2 90.44(13) 97_765 125_665 ?
N2 Zn1 N2 89.56(13) 177_656 . ?
N2 Zn1 N2 90.44(13) 81_554 . ?
N2 Zn1 N2 180.0 97_765 . ?
N2 Zn1 N2 89.56(13) 125_665 . ?
N2 Zn1 N2 89.56(13) 177_656 29_644 ?
N2 Zn1 N2 90.44(13) 81_554 29_644 ?
N2 Zn1 N2 89.56(13) 97_765 29_644 ?
N2 Zn1 N2 180.00(19) 125_665 29_644 ?
N2 Zn1 N2 90.44(13) . 29_644 ?
N1 Zn2 N1 180.0 35_545 81_554 ?
N1 Zn2 N1 90.0 35_545 . ?
N1 Zn2 N1 90.0 81_554 . ?
N1 Zn2 N1 90.0 35_545 75_644 ?
N1 Zn2 N1 90.0 81_554 75_644 ?
N1 Zn2 N1 180.0 . 75_644 ?
N1 Zn2 N1 90.0 35_545 29_644 ?
N1 Zn2 N1 90.0 81_554 29_644 ?
N1 Zn2 N1 90.0 . 29_644 ?
N1 Zn2 N1 90.0 75_644 29_644 ?
N1 Zn2 N1 90.0 35_545 7_564 ?
N1 Zn2 N1 90.0 81_554 7_564 ?
N1 Zn2 N1 90.0 . 7_564 ?
N1 Zn2 N1 90.0 75_644 7_564 ?
N1 Zn2 N1 180.0 29_644 7_564 ?
N1 N2 C1 107.3(3) . . ?
N1 N2 Zn1 124.9(3) . . ?
C1 N2 Zn1 127.7(3) . . ?
N2 N1 N2 109.4(4) . 26_654 ?
N2 N1 Zn2 125.3(2) . . ?
N2 N1 Zn2 125.3(2) 26_654 . ?
N2 C1 C1 108.0(2) . 26_654 ?
N2 C1 H1A 126.0 . . ?
C1 C1 H1A 126.0 26_654 . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.92
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_Mn3
_database_code_depnum_ccdc_archive 'CCDC 1561838'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_Mn3                 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       2384 Ang3
RESPONSE: porous structure
;
# Added during the CSD deposition process: Wednesday 12 July 2017 01:17 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 Mn N6'
_chemical_formula_weight         191.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fd-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   18.148(2)
_cell_length_b                   18.148(2)
_cell_length_c                   18.148(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5976.8(12)
_cell_formula_units_Z            24
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    2376
_cell_measurement_theta_min      6.350
_cell_measurement_theta_max      56.064

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8313
_exptl_absorpt_correction_T_max  0.8313
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9254
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.97
_reflns_number_total             320
_reflns_number_gt                299
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0369P)²+18.1213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         320
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.5000 1.0000 0.0108(2) Uani 1 12 d S . .
Mn2 Mn -0.1250 0.3750 0.8750 0.0095(3) Uani 1 24 d S . .
N1 N 0.04208(9) 0.41770(6) 0.91770(6) 0.0150(4) Uani 1 2 d S . .
N2 N -0.00035(11) 0.3750 0.8750 0.0114(5) Uani 1 4 d S . .
C1 C 0.11292(11) 0.40151(8) 0.90151(8) 0.0210(5) Uani 1 2 d S . .
H1A H 0.1552 0.4233 0.9233 0.025 Uiso 1 2 calc SR . .


_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
Mn1 N1 2.2461(16) 81_446 ?
Mn1 N1 2.2461(16) 125_656 ?
Mn1 N1 2.2461(16) 29_455 ?
Mn1 N1 2.2461(16) . ?
Mn1 N1 2.2461(16) 97_567 ?
Mn1 N1 2.2461(16) 177_566 ?
Mn2 N2 2.262(2) 10_545 ?
Mn2 N2 2.262(2) 81_446 ?
Mn2 N2 2.262(2) 26_454 ?
Mn2 N2 2.262(2) 29_455 ?
Mn2 N2 2.262(2) 78_346 ?
Mn2 N2 2.262(2) . ?
N1 N2 1.3394(19) . ?
N1 C1 1.351(2) . ?
N2 N1 1.3394(19) 52_456 ?
C1 C1 1.361(4) 52_456 ?
C1 H1A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N1 89.43(6) 81_446 125_656 ?
N1 Mn1 N1 90.57(6) 81_446 29_455 ?
N1 Mn1 N1 180.0 125_656 29_455 ?
N1 Mn1 N1 90.57(6) 81_446 . ?
N1 Mn1 N1 89.43(6) 125_656 . ?
N1 Mn1 N1 90.57(6) 29_455 . ?
N1 Mn1 N1 89.43(6) 81_446 97_567 ?
N1 Mn1 N1 90.57(6) 125_656 97_567 ?
N1 Mn1 N1 89.43(6) 29_455 97_567 ?
N1 Mn1 N1 180.00(4) . 97_567 ?
N1 Mn1 N1 180.00(4) 81_446 177_566 ?
N1 Mn1 N1 90.57(6) 125_656 177_566 ?
N1 Mn1 N1 89.43(6) 29_455 177_566 ?
N1 Mn1 N1 89.43(6) . 177_566 ?
N1 Mn1 N1 90.57(6) 97_567 177_566 ?
N2 Mn2 N2 180.0 10_545 81_446 ?
N2 Mn2 N2 90.0 10_545 26_454 ?
N2 Mn2 N2 90.0 81_446 26_454 ?
N2 Mn2 N2 90.0 10_545 29_455 ?
N2 Mn2 N2 90.0 81_446 29_455 ?
N2 Mn2 N2 90.0 26_454 29_455 ?
N2 Mn2 N2 90.0 10_545 78_346 ?
N2 Mn2 N2 90.0 81_446 78_346 ?
N2 Mn2 N2 90.000(1) 26_454 78_346 ?
N2 Mn2 N2 180.0 29_455 78_346 ?
N2 Mn2 N2 90.0 10_545 . ?
N2 Mn2 N2 90.0 81_446 . ?
N2 Mn2 N2 180.0 26_454 . ?
N2 Mn2 N2 90.000(1) 29_455 . ?
N2 Mn2 N2 90.0 78_346 . ?
N2 N1 C1 107.20(16) . . ?
N2 N1 Mn1 125.02(12) . . ?
C1 N1 Mn1 127.78(13) . . ?
N1 N2 N1 109.8(2) . 52_456 ?
N1 N2 Mn2 125.10(10) . . ?
N1 N2 Mn2 125.10(10) 52_456 . ?
N1 C1 C1 107.90(11) . 52_456 ?
N1 C1 H1A 126.0 . . ?
C1 C1 H1A 126.0 52_456 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.97
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_Mn3_as_synthesized
_database_code_depnum_ccdc_archive 'CCDC 1561843'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H48 Mn12 N72 O12'
_chemical_formula_weight         2484.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fd-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   18.143(4)
_cell_length_b                   18.143(4)
_cell_length_c                   18.143(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5972(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    836
_cell_measurement_theta_min      6.352
_cell_measurement_theta_max      41.021

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8296
_exptl_absorpt_correction_T_max  0.8499
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'w/ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7129
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.97
_reflns_number_total             321
_reflns_number_gt                270
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0520P)²+5.9020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         321
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.2500 0.2500 0.5000 0.0218(3) Uani 1 12 d S . .
Mn2 Mn 1.3750 0.3750 0.3750 0.0172(4) Uani 1 24 d S . .
N2 N 1.25046(15) 0.3750 0.3750 0.0225(8) Uani 1 4 d S . .
N1 N 1.20812(13) 0.33237(9) 0.41763(9) 0.0295(6) Uani 1 2 d S . .
C1 C 1.13759(18) 0.34878(14) 0.40122(14) 0.0461(9) Uani 1 2 d S . .
H1A H 1.0952 0.3271 0.4229 0.055 Uiso 1 2 calc SR . .
O1 O 0.907(2) 0.343(2) 0.343(2) 0.17(3) Uiso 0.17 6 d SP . .
O2 O 0.920(6) 0.330(6) 0.420(6) 0.16(5) Uiso 0.08 6 d SP . .
O3 O 0.952(6) 0.298(6) 0.298(6) 0.16(5) Uiso 0.10 6 d SP . .
O4 O 0.989(5) 0.261(5) 0.489(5) 0.17(5) Uiso 0.08 6 d SP . .
O5 O 0.973(8) 0.277(8) 0.277(8) 0.17(10) Uiso 0.06 6 d SP . .
O6 O 0.870(5) 0.313(3) 0.437(3) 0.16(3) Uiso 0.09 2 d SP . .


_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
Mn1 N1 2.246(2) 131_754 ?
Mn1 N1 2.246(2) 59_556 ?
Mn1 N1 2.246(2) 80_635 ?
Mn1 N1 2.246(2) . ?
Mn1 N1 2.246(2) 104_676 ?
Mn1 N1 2.246(2) 169_756 ?
Mn2 N2 2.260(3) 9_654 ?
Mn2 N2 2.260(3) . ?
Mn2 N2 2.260(3) 26_754 ?
Mn2 N2 2.260(3) 5_645 ?
Mn2 N2 2.260(3) 54_565 ?
Mn2 N2 2.260(3) 82_646 ?
N2 N1 1.337(3) 52_455 ?
N2 N1 1.337(3) . ?
N1 C1 1.347(4) . ?
C1 C1 1.345(7) 52_455 ?
C1 H1A 0.9500 . ?
O1 O6 0.92(8) 75_645 ?
O1 O6 0.92(8) 77_545 ?
O1 O6 0.92(8) 84_554 ?
O1 O3 1.43(19) . ?
O1 O2 1.44(14) 52_455 ?
O1 O2 1.44(14) 75_645 ?
O1 O2 1.44(14) . ?
O1 O1 1.62(12) 26_654 ?
O1 O1 1.62(12) 52_455 ?
O1 O1 1.62(12) 75_645 ?
O2 O6 1.02(10) 30 ?
O2 O6 1.02(10) 84_554 ?
O2 O6 1.02(10) . ?
O2 O1 1.44(14) 75_645 ?
O2 O1 1.44(14) 52_455 ?
O3 O5 0.7(3) . ?
O3 O6 1.35(14) 77_545 ?
O3 O6 1.35(14) 75_645 ?
O3 O6 1.35(14) 84_554 ?
O5 O5 1.7(5) 121_755 ?
O6 O1 0.92(8) 75_645 ?
O6 O3 1.35(14) 75_645 ?
O6 O6 1.46(16) 11_556 ?
O6 O6 1.46(16) 8_645 ?
O6 O6 1.74(15) 30 ?
O6 O6 1.74(15) 84_554 ?

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 Mn1 N1 180.00(6) 131_754 59_556 ?
N1 Mn1 N1 89.57(8) 131_754 80_635 ?
N1 Mn1 N1 90.43(8) 59_556 80_635 ?
N1 Mn1 N1 89.57(8) 131_754 . ?
N1 Mn1 N1 90.43(8) 59_556 . ?
N1 Mn1 N1 90.43(8) 80_635 . ?
N1 Mn1 N1 90.43(8) 131_754 104_676 ?
N1 Mn1 N1 89.57(8) 59_556 104_676 ?
N1 Mn1 N1 180.000(1) 80_635 104_676 ?
N1 Mn1 N1 89.57(8) . 104_676 ?
N1 Mn1 N1 90.43(8) 131_754 169_756 ?
N1 Mn1 N1 89.57(8) 59_556 169_756 ?
N1 Mn1 N1 89.57(8) 80_635 169_756 ?
N1 Mn1 N1 180.00(6) . 169_756 ?
N1 Mn1 N1 90.43(8) 104_676 169_756 ?
N2 Mn2 N2 90.0 9_654 . ?
N2 Mn2 N2 90.0 9_654 26_754 ?
N2 Mn2 N2 180.0 . 26_754 ?
N2 Mn2 N2 90.0 9_654 5_645 ?
N2 Mn2 N2 90.0 . 5_645 ?
N2 Mn2 N2 90.0 26_754 5_645 ?
N2 Mn2 N2 90.0 9_654 54_565 ?
N2 Mn2 N2 90.000(1) . 54_565 ?
N2 Mn2 N2 90.000(1) 26_754 54_565 ?
N2 Mn2 N2 180.000(1) 5_645 54_565 ?
N2 Mn2 N2 180.000(1) 9_654 82_646 ?
N2 Mn2 N2 90.000(1) . 82_646 ?
N2 Mn2 N2 90.000(1) 26_754 82_646 ?
N2 Mn2 N2 90.0 5_645 82_646 ?
N2 Mn2 N2 90.0 54_565 82_646 ?
N1 N2 N1 109.8(3) 52_455 . ?
N1 N2 Mn2 125.08(14) 52_455 . ?
N1 N2 Mn2 125.08(14) . . ?
N2 N1 C1 106.9(2) . . ?
N2 N1 Mn1 125.14(17) . . ?
C1 N1 Mn1 128.0(2) . . ?
C1 C1 N1 108.22(18) 52_455 . ?
C1 C1 H1A 125.9 52_455 . ?
N1 C1 H1A 125.9 . . ?
O6 O1 O6 105(9) 75_645 77_545 ?
O6 O1 O6 105(9) 75_645 84_554 ?
O6 O1 O6 105(9) 77_545 84_554 ?
O6 O1 O3 66(8) 75_645 . ?
O6 O1 O3 66(8) 77_545 . ?
O6 O1 O3 66(8) 84_554 . ?
O6 O1 O2 124.8(16) 75_645 52_455 ?
O6 O1 O2 45(7) 77_545 52_455 ?
O6 O1 O2 124.8(15) 84_554 52_455 ?
O3 O1 O2 111(7) . 52_455 ?
O6 O1 O2 45(7) 75_645 75_645 ?
O6 O1 O2 124.8(16) 77_545 75_645 ?
O6 O1 O2 124.8(15) 84_554 75_645 ?
O3 O1 O2 111(7) . 75_645 ?
O2 O1 O2 108(7) 52_455 75_645 ?
O6 O1 O2 124.8(15) 75_645 . ?
O6 O1 O2 124.8(15) 77_545 . ?
O6 O1 O2 45(7) 84_554 . ?
O3 O1 O2 111(7) . . ?
O2 O1 O2 108(7) 52_455 . ?
O2 O1 O2 108(7) 75_645 . ?
O6 O1 O1 94(7) 75_645 26_654 ?
O6 O1 O1 94(7) 77_545 26_654 ?
O6 O1 O1 149(8) 84_554 26_654 ?
O3 O1 O1 144.736(16) . 26_654 ?
O2 O1 O1 56(5) 52_455 26_654 ?
O2 O1 O1 56(5) 75_645 26_654 ?
O2 O1 O1 104(7) . 26_654 ?
O6 O1 O1 149(8) 75_645 52_455 ?
O6 O1 O1 94(7) 77_545 52_455 ?
O6 O1 O1 94(7) 84_554 52_455 ?
O3 O1 O1 144.74(4) . 52_455 ?
O2 O1 O1 56(5) 52_455 52_455 ?
O2 O1 O1 104(7) 75_645 52_455 ?
O2 O1 O1 56(5) . 52_455 ?
O1 O1 O1 60.000(1) 26_654 52_455 ?
O6 O1 O1 94(7) 75_645 75_645 ?
O6 O1 O1 149(8) 77_545 75_645 ?
O6 O1 O1 94(7) 84_554 75_645 ?
O3 O1 O1 144.74(2) . 75_645 ?
O2 O1 O1 104(7) 52_455 75_645 ?
O2 O1 O1 56(5) 75_645 75_645 ?
O2 O1 O1 56(5) . 75_645 ?
O1 O1 O1 60.000(5) 26_654 75_645 ?
O1 O1 O1 60.000(5) 52_455 75_645 ?
O6 O2 O6 117(8) 30 84_554 ?
O6 O2 O6 117(8) 30 . ?
O6 O2 O6 117(8) 84_554 . ?
O6 O2 O1 101(10) 30 75_645 ?
O6 O2 O1 101(10) 84_554 75_645 ?
O6 O2 O1 39(8) . 75_645 ?
O6 O2 O1 39(8) 30 52_455 ?
O6 O2 O1 101(10) 84_554 52_455 ?
O6 O2 O1 101(10) . 52_455 ?
O1 O2 O1 68(10) 75_645 52_455 ?
O6 O2 O1 101(10) 30 . ?
O6 O2 O1 39(8) 84_554 . ?
O6 O2 O1 101(10) . . ?
O1 O2 O1 68(10) 75_645 . ?
O1 O2 O1 68(10) 52_455 . ?
O5 O3 O6 141(6) . 77_545 ?
O5 O3 O6 141(6) . 75_645 ?
O6 O3 O6 65(10) 77_545 75_645 ?
O5 O3 O6 141(6) . 84_554 ?
O6 O3 O6 65(10) 77_545 84_554 ?
O6 O3 O6 65(10) 75_645 84_554 ?
O5 O3 O1 180(10) . . ?
O6 O3 O1 39(6) 77_545 . ?
O6 O3 O1 39(6) 75_645 . ?
O6 O3 O1 39(6) 84_554 . ?
O3 O5 O5 180(10) . 121_755 ?
O1 O6 O2 96(10) 75_645 . ?
O1 O6 O3 75(10) 75_645 75_645 ?
O2 O6 O3 171(10) . 75_645 ?
O1 O6 O6 37(5) 75_645 11_556 ?
O2 O6 O6 115(10) . 11_556 ?
O3 O6 O6 57(5) 75_645 11_556 ?
O1 O6 O6 37(5) 75_645 8_645 ?
O2 O6 O6 115(10) . 8_645 ?
O3 O6 O6 57(5) 75_645 8_645 ?
O6 O6 O6 60.000(10) 11_556 8_645 ?
O1 O6 O6 86(7) 75_645 30 ?
O2 O6 O6 32(4) . 30 ?
O3 O6 O6 145(3) 75_645 30 ?
O6 O6 O6 120.00(2) 11_556 30 ?
O6 O6 O6 90.000(9) 8_645 30 ?
O1 O6 O6 86(7) 75_645 84_554 ?
O2 O6 O6 32(4) . 84_554 ?
O3 O6 O6 145(3) 75_645 84_554 ?
O6 O6 O6 90.000(18) 11_556 84_554 ?
O6 O6 O6 120.00(2) 8_645 84_554 ?
O6 O6 O6 60.000(11) 30 84_554 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.97
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_Cd3
_database_code_depnum_ccdc_archive 'CCDC 1561837'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_Cd3                 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       2867 Ang3
RESPONSE: porous structure
;
# Added during the CSD deposition process: Wednesday 12 July 2017 01:17 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 Cd N6'
_chemical_formula_weight         248.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fd-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   18.6249(18)
_cell_length_b                   18.6249(18)
_cell_length_c                   18.6249(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6460.7(11)
_cell_formula_units_Z            24
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    3195
_cell_measurement_theta_min      6.187
_cell_measurement_theta_max      54.506

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_T_max  0.7417
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9928
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.90
_reflns_number_total             342
_reflns_number_gt                314
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0285P)²+30.6742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         342
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0484
_refine_ls_wR_factor_gt          0.0466
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.0000 0.01209(18) Uani 1 12 d S . .
Cd2 Cd 0.3750 0.3750 -0.1250 0.0099(2) Uani 1 24 d S . .
N1 N 0.41640(9) 0.41640(9) 0.04271(13) 0.0172(5) Uani 1 2 d S . .
N2 N 0.3750 0.3750 0.00155(17) 0.0129(7) Uani 1 4 d S . .
C1 C 0.40078(12) 0.40078(12) 0.11147(16) 0.0263(7) Uani 1 2 d S . .
H1A H 0.4220 0.4220 0.1527 0.032 Uiso 1 2 calc SR . .


_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 N1 2.341(2) 149_565 ?
Cd1 N1 2.341(2) 53_554 ?
Cd1 N1 2.341(2) 129_655 ?
Cd1 N1 2.341(2) 97_665 ?
Cd1 N1 2.341(2) . ?
Cd1 N1 2.341(2) 33_554 ?
Cd2 N2 2.357(3) 79_454 ?
Cd2 N2 2.357(3) 53_554 ?
Cd2 N2 2.357(3) 75_544 ?
Cd2 N2 2.357(3) . ?
Cd2 N2 2.357(3) 83_445 ?
Cd2 N2 2.357(3) 33_554 ?
N1 N2 1.333(3) . ?
N1 C1 1.345(4) . ?
N2 N1 1.333(3) 26_554 ?
C1 C1 1.358(6) 26_554 ?
C1 H1A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 180.00(12) 149_565 53_554 ?
N1 Cd1 N1 90.55(8) 149_565 129_655 ?
N1 Cd1 N1 89.45(8) 53_554 129_655 ?
N1 Cd1 N1 90.55(8) 149_565 97_665 ?
N1 Cd1 N1 89.45(8) 53_554 97_665 ?
N1 Cd1 N1 90.55(8) 129_655 97_665 ?
N1 Cd1 N1 89.45(8) 149_565 . ?
N1 Cd1 N1 90.55(8) 53_554 . ?
N1 Cd1 N1 89.45(8) 129_655 . ?
N1 Cd1 N1 180.0 97_665 . ?
N1 Cd1 N1 89.45(8) 149_565 33_554 ?
N1 Cd1 N1 90.55(8) 53_554 33_554 ?
N1 Cd1 N1 180.0 129_655 33_554 ?
N1 Cd1 N1 89.45(8) 97_665 33_554 ?
N1 Cd1 N1 90.55(8) . 33_554 ?
N2 Cd2 N2 180.0 79_454 53_554 ?
N2 Cd2 N2 90.0 79_454 75_544 ?
N2 Cd2 N2 90.0 53_554 75_544 ?
N2 Cd2 N2 90.0 79_454 . ?
N2 Cd2 N2 90.0 53_554 . ?
N2 Cd2 N2 180.0 75_544 . ?
N2 Cd2 N2 90.0 79_454 83_445 ?
N2 Cd2 N2 90.0 53_554 83_445 ?
N2 Cd2 N2 90.0 75_544 83_445 ?
N2 Cd2 N2 90.0 . 83_445 ?
N2 Cd2 N2 90.0 79_454 33_554 ?
N2 Cd2 N2 90.0 53_554 33_554 ?
N2 Cd2 N2 90.0 75_544 33_554 ?
N2 Cd2 N2 90.0 . 33_554 ?
N2 Cd2 N2 180.0 83_445 33_554 ?
N2 N1 C1 107.3(2) . . ?
N2 N1 Cd1 125.03(18) . . ?
C1 N1 Cd1 127.67(19) . . ?
N1 N2 N1 109.8(3) . 26_554 ?
N1 N2 Cd2 125.11(15) . . ?
N1 N2 Cd2 125.11(15) 26_554 . ?
N1 C1 C1 107.81(17) . 26_554 ?
N1 C1 H1A 126.1 . . ?
C1 C1 H1A 126.1 26_554 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.90
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_Cd3_N2_1
_database_code_depnum_ccdc_archive 'CCDC 1561840'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 Cd N7'
_chemical_formula_weight         262.54

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fd-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   18.6035(13)
_cell_length_b                   18.6035(13)
_cell_length_c                   18.6035(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6438.5(8)
_cell_formula_units_Z            24
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    6210
_cell_measurement_theta_min      6.194
_cell_measurement_theta_max      56.200

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7810
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11971
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.93
_reflns_number_total             343
_reflns_number_gt                320
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0319P)²+25.6318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         343
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0166
_refine_ls_wR_factor_ref         0.0485
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.5000 0.0000 0.01161(7) Uani 1 12 d S . .
Cd2 Cd 1.1250 0.6250 0.1250 0.00950(8) Uani 1 24 d S . .
N2 N 1.08353(5) 0.45701(7) 0.08353(5) 0.0165(3) Uani 1 2 d S . .
N1 N 1.1250 0.49817(10) 0.1250 0.0126(4) Uani 1 4 d S . .
C1 C 1.09910(8) 0.38803(10) 0.09910(8) 0.0250(4) Uani 1 2 d S . .
H1A H 1.0778 0.3468 0.0778 0.030 Uiso 1 2 calc SR . .
N3 N 1.2500 0.2500 0.0000 0.128(9) Uiso 0.50 12 d SP . 1
N4 N 1.2171(13) 0.2171(13) 0.0329(13) 0.153(13) Uiso 0.25 6 d SP A 1
N5 N 1.193(3) 0.193(3) 0.093(5) 0.25(5) Uiso 0.08 2 d SP B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.3387(14) 97_765 ?
Cd1 N2 2.3387(14) . ?
Cd1 N2 2.3387(14) 177_656 ?
Cd1 N2 2.3387(14) 29_644 ?
Cd1 N2 2.3387(14) 125_665 ?
Cd1 N2 2.3387(14) 81_554 ?
Cd2 N1 2.3595(19) 54_565 ?
Cd2 N1 2.3595(19) . ?
Cd2 N1 2.3595(19) 29_644 ?
Cd2 N1 2.3595(19) 58_655 ?
Cd2 N1 2.3595(19) 50_664 ?
Cd2 N1 2.3595(19) 81_554 ?
N2 N1 1.3328(18) . ?
N2 C1 1.347(2) . ?
N1 N2 1.3328(18) 27_744 ?
C1 C1 1.363(4) 27_744 ?
C1 H1A 0.9500 . ?
N3 N4 1.06(4) . ?
N3 N4 1.06(4) 169_755 ?
N5 N5 0.94(16) 83_546 ?
N5 N5 0.94(16) 32_634 ?

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 180.00(6) 97_765 . ?
N2 Cd1 N2 90.74(5) 97_765 177_656 ?
N2 Cd1 N2 89.26(5) . 177_656 ?
N2 Cd1 N2 89.26(5) 97_765 29_644 ?
N2 Cd1 N2 90.74(5) . 29_644 ?
N2 Cd1 N2 89.26(5) 177_656 29_644 ?
N2 Cd1 N2 90.74(5) 97_765 125_665 ?
N2 Cd1 N2 89.26(5) . 125_665 ?
N2 Cd1 N2 90.74(5) 177_656 125_665 ?
N2 Cd1 N2 180.0 29_644 125_665 ?
N2 Cd1 N2 89.26(5) 97_765 81_554 ?
N2 Cd1 N2 90.74(5) . 81_554 ?
N2 Cd1 N2 180.00(10) 177_656 81_554 ?
N2 Cd1 N2 90.74(5) 29_644 81_554 ?
N2 Cd1 N2 89.26(5) 125_665 81_554 ?
N1 Cd2 N1 90.0 54_565 . ?
N1 Cd2 N1 180.0 54_565 29_644 ?
N1 Cd2 N1 90.0 . 29_644 ?
N1 Cd2 N1 90.000(1) 54_565 58_655 ?
N1 Cd2 N1 90.0 . 58_655 ?
N1 Cd2 N1 90.0 29_644 58_655 ?
N1 Cd2 N1 90.0 54_565 50_664 ?
N1 Cd2 N1 180.000(1) . 50_664 ?
N1 Cd2 N1 90.0 29_644 50_664 ?
N1 Cd2 N1 90.000(1) 58_655 50_664 ?
N1 Cd2 N1 90.000(1) 54_565 81_554 ?
N1 Cd2 N1 90.0 . 81_554 ?
N1 Cd2 N1 90.0 29_644 81_554 ?
N1 Cd2 N1 180.0 58_655 81_554 ?
N1 Cd2 N1 90.000(1) 50_664 81_554 ?
N1 N2 C1 107.36(15) . . ?
N1 N2 Cd1 124.94(11) . . ?
C1 N2 Cd1 127.70(12) . . ?
N2 N1 N2 109.88(18) . 27_744 ?
N2 N1 Cd2 125.06(9) . . ?
N2 N1 Cd2 125.06(9) 27_744 . ?
N2 C1 C1 107.70(10) . 27_744 ?
N2 C1 H1A 126.1 . . ?
C1 C1 H1A 126.1 27_744 . ?
N4 N3 N4 180(6) . 169_755 ?
N5 N5 N5 60.00(2) 83_546 32_634 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.93
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_Cd3_as_synthesized
_database_code_depnum_ccdc_archive 'CCDC 1561842'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4.10 Cd N6 O0.82'
_chemical_formula_weight         261.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fd-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   18.6158(19)
_cell_length_b                   18.6158(19)
_cell_length_c                   18.6158(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6451.3(11)
_cell_formula_units_Z            24
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    1438
_cell_measurement_theta_min      6.190
_cell_measurement_theta_max      53.866

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2991
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_T_max  0.6906
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3283
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.91
_reflns_number_total             343
_reflns_number_gt                302
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0504P)²+7.8866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         343
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.5000 0.0000 0.0168(3) Uani 1 12 d S . .
Cd2 Cd 1.1250 0.6250 0.1250 0.0135(3) Uani 1 24 d S . .
N1 N 1.08374(10) 0.45731(15) 0.08374(10) 0.0243(7) Uani 1 2 d S . .
N2 N 1.1250 0.4982(2) 0.1250 0.0184(9) Uani 1 4 d S . .
C1 C 1.09958(17) 0.3890(2) 0.09958(17) 0.0381(11) Uani 1 2 d S . .
H1A H 1.0784 0.3476 0.0784 0.046 Uiso 1 2 calc SR . .
O1 O 1.042(3) 0.208(3) 0.208(3) 0.16(3) Uiso 0.18 6 d SP . .
O2 O 1.0000 0.2500 0.2500 0.150(13) Uiso 0.60 12 d SP . .
O3 O 1.084(7) 0.166(7) 0.084(7) 0.17(7) Uiso 0.07 6 d SP . .
H1 H 1.0581 0.2272 0.0228 0.254 Uiso 0.02 2 d SPR . .
O4 O 1.069(7) 0.181(7) 0.181(7) 0.12(7) Uiso 0.06 6 d SP . .


_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 N1 2.343(3) 177_656 ?
Cd1 N1 2.343(3) 81_554 ?
Cd1 N1 2.343(3) 97_765 ?
Cd1 N1 2.343(3) . ?
Cd1 N1 2.343(3) 125_665 ?
Cd1 N1 2.343(3) 29_644 ?
Cd2 N2 2.360(4) 58_655 ?
Cd2 N2 2.360(4) 81_554 ?
Cd2 N2 2.360(4) 50_664 ?
Cd2 N2 2.360(4) . ?
Cd2 N2 2.360(4) 54_565 ?
Cd2 N2 2.360(4) 29_644 ?
N1 N2 1.327(4) . ?
N1 C1 1.339(5) . ?
N2 N1 1.327(4) 27_744 ?
C1 C1 1.339(9) 27_744 ?
C1 H1A 0.9500 . ?
O1 O4 0.9(2) . ?
O1 O2 1.35(10) . ?
O2 O1 1.35(10) 121_755 ?

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 Cd1 N1 180.0 177_656 81_554 ?
N1 Cd1 N1 90.50(10) 177_656 97_765 ?
N1 Cd1 N1 89.50(10) 81_554 97_765 ?
N1 Cd1 N1 89.50(10) 177_656 . ?
N1 Cd1 N1 90.50(10) 81_554 . ?
N1 Cd1 N1 180.00(15) 97_765 . ?
N1 Cd1 N1 90.50(10) 177_656 125_665 ?
N1 Cd1 N1 89.50(10) 81_554 125_665 ?
N1 Cd1 N1 90.50(10) 97_765 125_665 ?
N1 Cd1 N1 89.50(10) . 125_665 ?
N1 Cd1 N1 89.50(10) 177_656 29_644 ?
N1 Cd1 N1 90.50(10) 81_554 29_644 ?
N1 Cd1 N1 89.50(10) 97_765 29_644 ?
N1 Cd1 N1 90.50(10) . 29_644 ?
N1 Cd1 N1 180.00(15) 125_665 29_644 ?
N2 Cd2 N2 180.0 58_655 81_554 ?
N2 Cd2 N2 90.000(1) 58_655 50_664 ?
N2 Cd2 N2 90.000(1) 81_554 50_664 ?
N2 Cd2 N2 90.000(1) 58_655 . ?
N2 Cd2 N2 90.000(1) 81_554 . ?
N2 Cd2 N2 180.000(1) 50_664 . ?
N2 Cd2 N2 90.000(1) 58_655 54_565 ?
N2 Cd2 N2 90.000(1) 81_554 54_565 ?
N2 Cd2 N2 90.0 50_664 54_565 ?
N2 Cd2 N2 90.0 . 54_565 ?
N2 Cd2 N2 90.000(1) 58_655 29_644 ?
N2 Cd2 N2 90.000(1) 81_554 29_644 ?
N2 Cd2 N2 90.0 50_664 29_644 ?
N2 Cd2 N2 90.0 . 29_644 ?
N2 Cd2 N2 180.0 54_565 29_644 ?
N2 N1 C1 106.9(3) . . ?
N2 N1 Cd1 125.1(2) . . ?
C1 N1 Cd1 128.0(2) . . ?
N1 N2 N1 109.9(4) . 27_744 ?
N1 N2 Cd2 125.03(18) . . ?
N1 N2 Cd2 125.03(18) 27_744 . ?
N1 C1 C1 108.1(2) . 27_744 ?
N1 C1 H1A 125.9 . . ?
C1 C1 H1A 125.9 27_744 . ?
O4 O1 O2 180(10) . . ?
O1 O2 O1 180(4) 121_755 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.91
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_Zn3_3N2
_database_code_depnum_ccdc_archive 'CCDC 1561845'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 N8 Zn'
_chemical_formula_weight         229.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fd-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   17.656(2)
_cell_length_b                   17.656(2)
_cell_length_c                   17.656(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5503.5(12)
_cell_formula_units_Z            24
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    1996
_cell_measurement_theta_min      6.527
_cell_measurement_theta_max      55.998

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7420
_exptl_absorpt_correction_T_max  0.8203
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5669
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         25.93
_reflns_number_total             297
_reflns_number_gt                269
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0253P)²+25.4188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         297
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 0.5000 0.0000 0.0100(2) Uani 1 12 d S . .
Zn2 Zn 0.8750 0.3750 -0.1250 0.0090(2) Uani 1 24 d S . .
N2 N 0.91881(7) 0.41881(7) 0.04142(11) 0.0125(4) Uani 1 2 d S . .
N1 N 0.8750 0.3750 -0.00206(14) 0.0103(6) Uani 1 4 d S . .
C1 C 0.90235(10) 0.40235(10) 0.11443(13) 0.0165(5) Uani 1 2 d S . .
H1A H 0.9248 0.4248 0.1579 0.020 Uiso 1 2 calc SR . .
N3 N 0.7500 0.5000 0.2500 0.131(6) Uiso 1 12 d S . 1
N4 N 0.7178(8) 0.5322(8) 0.2178(8) 0.122(6) Uiso 0.50 6 d SP . 1
N6 N 0.648(4) 0.148(4) 0.671(6) 0.18(5) Uiso 0.08 2 d SP . .
N5 N 0.605(4) 0.178(3) 0.678(3) 0.11(3) Uiso 0.08 2 d SP . .


_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
Zn1 N2 2.1551(19) 81_554 ?
Zn1 N2 2.1551(19) 125_665 ?
Zn1 N2 2.1551(19) 29_644 ?
Zn1 N2 2.1551(19) . ?
Zn1 N2 2.1551(19) 97_765 ?
Zn1 N2 2.1551(19) 177_656 ?
Zn2 N1 2.171(2) 7_564 ?
Zn2 N1 2.171(2) 81_554 ?
Zn2 N1 2.171(2) 35_545 ?
Zn2 N1 2.171(2) 75_644 ?
Zn2 N1 2.171(2) . ?
Zn2 N1 2.171(2) 29_644 ?
N2 N1 1.336(2) . ?
N2 C1 1.353(3) . ?
N1 N2 1.336(2) 26_654 ?
C1 C1 1.366(5) 26_654 ?
C1 H1A 0.9500 . ?
N3 N4 0.98(2) . ?
N3 N4 0.98(2) 145_665 ?
N4 N5 1.63(6) 74_554 ?
N4 N5 1.63(6) 35 ?
N4 N5 1.63(6) 5 ?
N6 N6 0.6(2) 81_545 ?
N6 N6 0.6(2) 29_545 ?
N6 N5 0.93(6) . ?
N6 N5 0.93(6) 29_545 ?
N6 N6 1.2(2) 50_554 ?
N6 N5 1.35(8) 79 ?
N6 N5 1.35(8) 50_554 ?
N6 N5 1.38(16) 81_545 ?
N6 N5 1.52(5) 58_545 ?
N6 N5 1.52(5) 11_556 ?
N6 N6 1.54(9) 79 ?
N6 N6 1.54(9) 36_554 ?
N5 N5 0.83(12) 58_545 ?
N5 N5 0.83(12) 79 ?
N5 N6 0.93(6) 81_545 ?
N5 N6 1.35(8) 58_545 ?
N5 N6 1.35(8) 50_554 ?
N5 N6 1.38(16) 29_545 ?
N5 N6 1.52(5) 79 ?
N5 N6 1.52(5) 8_645 ?
N5 N4 1.63(6) 74 ?
N5 N5 1.81(10) 81_545 ?
N5 N5 1.81(10) 29_545 ?

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 Zn1 N2 89.49(7) 81_554 125_665 ?
N2 Zn1 N2 90.51(7) 81_554 29_644 ?
N2 Zn1 N2 180.00(10) 125_665 29_644 ?
N2 Zn1 N2 90.51(7) 81_554 . ?
N2 Zn1 N2 89.49(7) 125_665 . ?
N2 Zn1 N2 90.51(7) 29_644 . ?
N2 Zn1 N2 89.49(7) 81_554 97_765 ?
N2 Zn1 N2 90.51(7) 125_665 97_765 ?
N2 Zn1 N2 89.49(7) 29_644 97_765 ?
N2 Zn1 N2 180.00(11) . 97_765 ?
N2 Zn1 N2 180.00(9) 81_554 177_656 ?
N2 Zn1 N2 90.51(7) 125_665 177_656 ?
N2 Zn1 N2 89.49(7) 29_644 177_656 ?
N2 Zn1 N2 89.49(7) . 177_656 ?
N2 Zn1 N2 90.51(7) 97_765 177_656 ?
N1 Zn2 N1 90.0 7_564 81_554 ?
N1 Zn2 N1 90.0 7_564 35_545 ?
N1 Zn2 N1 180.0 81_554 35_545 ?
N1 Zn2 N1 90.0 7_564 75_644 ?
N1 Zn2 N1 90.0 81_554 75_644 ?
N1 Zn2 N1 90.0 35_545 75_644 ?
N1 Zn2 N1 90.0 7_564 . ?
N1 Zn2 N1 90.0 81_554 . ?
N1 Zn2 N1 90.0 35_545 . ?
N1 Zn2 N1 180.0 75_644 . ?
N1 Zn2 N1 180.0 7_564 29_644 ?
N1 Zn2 N1 90.0 81_554 29_644 ?
N1 Zn2 N1 90.0 35_545 29_644 ?
N1 Zn2 N1 90.0 75_644 29_644 ?
N1 Zn2 N1 90.0 . 29_644 ?
N1 N2 C1 107.38(19) . . ?
N1 N2 Zn1 125.10(14) . . ?
C1 N2 Zn1 127.51(16) . . ?
N2 N1 N2 109.9(2) 26_654 . ?
N2 N1 Zn2 125.06(12) 26_654 . ?
N2 N1 Zn2 125.06(12) . . ?
N2 C1 C1 107.68(13) . 26_654 ?
N2 C1 H1A 126.2 . . ?
C1 C1 H1A 126.2 26_654 . ?
N4 N3 N4 180(3) . 145_665 ?
N3 N4 N5 163(3) . 74_554 ?
N3 N4 N5 163(3) . 35 ?
N5 N4 N5 29(4) 74_554 35 ?
N3 N4 N5 163(3) . 5 ?
N5 N4 N5 29(4) 74_554 5 ?
N5 N4 N5 29(4) 35 5 ?
N6 N6 N6 60.00(4) 81_545 29_545 ?
N6 N6 N5 72(9) 81_545 . ?
N6 N6 N5 132(8) 29_545 . ?
N6 N6 N5 132(8) 81_545 29_545 ?
N6 N6 N5 72(9) 29_545 29_545 ?
N5 N6 N5 155(10) . 29_545 ?
N6 N6 N6 120.00(4) 81_545 50_554 ?
N6 N6 N6 120.00(4) 29_545 50_554 ?
N5 N6 N6 80(8) . 50_554 ?
N5 N6 N6 80(8) 29_545 50_554 ?
N6 N6 N5 95(6) 81_545 79 ?
N6 N6 N5 140(5) 29_545 79 ?
N5 N6 N5 37(7) . 79 ?
N5 N6 N5 121(10) 29_545 79 ?
N6 N6 N5 42(4) 50_554 79 ?
N6 N6 N5 140(5) 81_545 50_554 ?
N6 N6 N5 95(6) 29_545 50_554 ?
N5 N6 N5 121(10) . 50_554 ?
N5 N6 N5 37(7) 29_545 50_554 ?
N6 N6 N5 42(4) 50_554 50_554 ?
N5 N6 N5 84(8) 79 50_554 ?
N6 N6 N5 30.1(4) 81_545 81_545 ?
N6 N6 N5 30.1(4) 29_545 81_545 ?
N5 N6 N5 102(8) . 81_545 ?
N5 N6 N5 102(8) 29_545 81_545 ?
N6 N6 N5 122(5) 50_554 81_545 ?
N5 N6 N5 118(7) 79 81_545 ?
N5 N6 N5 118(7) 50_554 81_545 ?
N6 N6 N5 62(6) 81_545 58_545 ?
N6 N6 N5 114(5) 29_545 58_545 ?
N5 N6 N5 28(5) . 58_545 ?
N5 N6 N5 145(10) 29_545 58_545 ?
N6 N6 N5 67(5) 50_554 58_545 ?
N5 N6 N5 33(4) 79 58_545 ?
N5 N6 N5 109(7) 50_554 58_545 ?
N5 N6 N5 87(5) 81_545 58_545 ?
N6 N6 N5 114(5) 81_545 11_556 ?
N6 N6 N5 62(6) 29_545 11_556 ?
N5 N6 N5 145(10) . 11_556 ?
N5 N6 N5 28(5) 29_545 11_556 ?
N6 N6 N5 67(5) 50_554 11_556 ?
N5 N6 N5 109(7) 79 11_556 ?
N5 N6 N5 33(4) 50_554 11_556 ?
N5 N6 N5 87(5) 81_545 11_556 ?
N5 N6 N5 121(6) 58_545 11_556 ?
N6 N6 N6 101(9) 81_545 79 ?
N6 N6 N6 112(4) 29_545 79 ?
N5 N6 N6 71(6) . 79 ?
N5 N6 N6 92(10) 29_545 79 ?
N6 N6 N6 19(8) 50_554 79 ?
N5 N6 N6 37(3) 79 79 ?
N5 N6 N6 57(9) 50_554 79 ?
N5 N6 N6 106(7) 81_545 79 ?
N5 N6 N6 52(4) 58_545 79 ?
N5 N6 N6 74(6) 11_556 79 ?
N6 N6 N6 112(4) 81_545 36_554 ?
N6 N6 N6 101(8) 29_545 36_554 ?
N5 N6 N6 92(10) . 36_554 ?
N5 N6 N6 71(6) 29_545 36_554 ?
N6 N6 N6 19(8) 50_554 36_554 ?
N5 N6 N6 57(9) 79 36_554 ?
N5 N6 N6 37(3) 50_554 36_554 ?
N5 N6 N6 106(7) 81_545 36_554 ?
N5 N6 N6 74(6) 58_545 36_554 ?
N5 N6 N6 52(4) 11_556 36_554 ?
N6 N6 N6 22(9) 79 36_554 ?
N5 N5 N5 60.00(3) 58_545 79 ?
N5 N5 N6 120(7) 58_545 . ?
N5 N5 N6 100(8) 79 . ?
N5 N5 N6 100(8) 58_545 81_545 ?
N5 N5 N6 120(7) 79 81_545 ?
N6 N5 N6 36(10) . 81_545 ?
N5 N5 N6 42(4) 58_545 58_545 ?
N5 N5 N6 85(5) 79 58_545 ?
N6 N5 N6 83(9) . 58_545 ?
N6 N5 N6 58(10) 81_545 58_545 ?
N5 N5 N6 85(5) 58_545 50_554 ?
N5 N5 N6 42(4) 79 50_554 ?
N6 N5 N6 58(10) . 50_554 ?
N6 N5 N6 83(9) 81_545 50_554 ?
N6 N5 N6 80(10) 58_545 50_554 ?
N5 N5 N6 109(4) 58_545 29_545 ?
N5 N5 N6 109(4) 79 29_545 ?
N6 N5 N6 18(9) . 29_545 ?
N6 N5 N6 18(9) 81_545 29_545 ?
N6 N5 N6 69(6) 58_545 29_545 ?
N6 N5 N6 69(6) 50_554 29_545 ?
N5 N5 N6 62(6) 58_545 79 ?
N5 N5 N6 32(3) 79 79 ?
N6 N5 N6 74(7) . 79 ?
N6 N5 N6 87(10) 81_545 79 ?
N6 N5 N6 65(5) 58_545 79 ?
N6 N5 N6 22(10) 50_554 79 ?
N6 N5 N6 78(6) 29_545 79 ?
N5 N5 N6 32(3) 58_545 8_645 ?
N5 N5 N6 62(6) 79 8_645 ?
N6 N5 N6 87(10) . 8_645 ?
N6 N5 N6 74(7) 81_545 8_645 ?
N6 N5 N6 22(10) 58_545 8_645 ?
N6 N5 N6 65(5) 50_554 8_645 ?
N6 N5 N6 78(6) 29_545 8_645 ?
N6 N5 N6 45(9) 79 8_645 ?
N5 N5 N4 75(2) 58_545 74 ?
N5 N5 N4 75(2) 79 74 ?
N6 N5 N4 161(8) . 74 ?
N6 N5 N4 161(8) 81_545 74 ?
N6 N5 N4 115(4) 58_545 74 ?
N6 N5 N4 115(4) 50_554 74 ?
N6 N5 N4 175(7) 29_545 74 ?
N6 N5 N4 107(5) 79 74 ?
N6 N5 N4 107(5) 8_645 74 ?
N5 N5 N5 90.000(15) 58_545 81_545 ?
N5 N5 N5 120.00(2) 79 81_545 ?
N6 N5 N5 48(9) . 81_545 ?
N6 N5 N5 13(9) 81_545 81_545 ?
N6 N5 N5 48(4) 58_545 81_545 ?
N6 N5 N5 89(3) 50_554 81_545 ?
N6 N5 N5 30.1(4) 29_545 81_545 ?
N6 N5 N5 89(3) 79 81_545 ?
N6 N5 N5 66(5) 8_645 81_545 ?
N4 N5 N5 149.91(18) 74 81_545 ?
N5 N5 N5 120.00(2) 58_545 29_545 ?
N5 N5 N5 90.000(12) 79 29_545 ?
N6 N5 N5 13(9) . 29_545 ?
N6 N5 N5 48(9) 81_545 29_545 ?
N6 N5 N5 89(3) 58_545 29_545 ?
N6 N5 N5 48(4) 50_554 29_545 ?
N6 N5 N5 30.1(4) 29_545 29_545 ?
N6 N5 N5 66(5) 79 29_545 ?
N6 N5 N5 89(3) 8_645 29_545 ?
N4 N5 N5 149.91(18) 74 29_545 ?
N5 N5 N5 60.000(4) 81_545 29_545 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.93
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_Zn3_as_synthesized
_database_code_depnum_ccdc_archive 'CCDC 1561844'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 N6 O1.33 Zn'
_chemical_formula_weight         222.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fd-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   17.715(3)
_cell_length_b                   17.715(3)
_cell_length_c                   17.715(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5559.4(15)
_cell_formula_units_Z            24
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    1338
_cell_measurement_theta_min      6.505
_cell_measurement_theta_max      51.851

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2656
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5819
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.93
_reflns_number_total             302
_reflns_number_gt                277
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0446P)²+22.9404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         302
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 0.5000 0.0000 0.0137(3) Uani 1 12 d S . .
Zn2 Zn 0.8750 0.3750 -0.1250 0.0119(3) Uani 1 24 d S . .
N1 N 0.8750 0.3750 -0.00249(19) 0.0138(8) Uani 1 4 d S . .
N2 N 0.91864(10) 0.41864(10) 0.04075(15) 0.0171(6) Uani 1 2 d S . .
C1 C 0.90206(14) 0.40206(14) 0.11321(18) 0.0237(7) Uani 1 2 d S . .
H1A H 0.9244 0.4244 0.1566 0.028 Uiso 1 2 calc SR . .
O1 O 0.919(4) 0.331(4) 0.331(4) 0.17(4) Uiso 0.16 6 d SP . .
O2 O 1.0000 0.2500 0.2500 0.17(3) Uiso 0.30 12 d SP . .
O3 O 0.907(3) 0.407(3) 0.343(3) 0.17(4) Uiso 0.18 6 d SP . .
O4 O 0.940(8) 0.3750 0.3750 0.18(4) Uiso 0.12 4 d SP . .
O5 O 1.0451(17) 0.2049(17) 0.2049(17) 0.168(16) Uiso 0.33 6 d SP . .


_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
Zn1 N2 2.162(3) 97_765 ?
Zn1 N2 2.162(3) 81_554 ?
Zn1 N2 2.162(3) 177_656 ?
Zn1 N2 2.162(3) 29_644 ?
Zn1 N2 2.162(3) 125_665 ?
Zn1 N2 2.162(3) . ?
Zn2 N1 2.170(3) 35_545 ?
Zn2 N1 2.170(3) 81_554 ?
Zn2 N1 2.170(3) . ?
Zn2 N1 2.170(3) 75_644 ?
Zn2 N1 2.170(3) 29_644 ?
Zn2 N1 2.170(3) 7_564 ?
N1 N2 1.335(3) . ?
N1 N2 1.335(3) 26_654 ?
N2 C1 1.349(4) . ?
C1 C1 1.356(7) 26_654 ?
O1 O5 1.09(11) 121_755 ?
O1 O4 1.17(7) . ?
O1 O4 1.17(7) 34_645 ?
O1 O4 1.17(7) 30 ?
O1 O3 1.39(10) 26_654 ?
O1 O3 1.39(10) . ?
O1 O3 1.39(10) 52_455 ?
O2 O5 1.38(5) 121_755 ?
O2 O5 1.38(5) . ?
O3 O4 1.00(7) 34_645 ?
O3 O4 1.00(7) 77_545 ?
O3 O4 1.00(7) . ?
O3 O1 1.39(10) 52_455 ?
O3 O1 1.39(10) 26_654 ?
O3 O3 1.63(17) 26_654 ?
O3 O3 1.63(17) 75_645 ?
O3 O3 1.63(17) 52_455 ?
O4 O3 1.00(7) 52_455 ?
O4 O1 1.17(7) 52_455 ?
O4 O4 1.6(2) 34_645 ?
O4 O4 1.6(2) 30 ?
O4 O4 1.6(2) 77_545 ?
O4 O4 1.6(2) 57_554 ?
O5 O1 1.09(11) 121_755 ?

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 Zn1 N2 89.96(10) 97_765 81_554 ?
N2 Zn1 N2 90.04(10) 97_765 177_656 ?
N2 Zn1 N2 180.00(13) 81_554 177_656 ?
N2 Zn1 N2 89.96(10) 97_765 29_644 ?
N2 Zn1 N2 90.04(10) 81_554 29_644 ?
N2 Zn1 N2 89.96(10) 177_656 29_644 ?
N2 Zn1 N2 90.04(10) 97_765 125_665 ?
N2 Zn1 N2 89.96(10) 81_554 125_665 ?
N2 Zn1 N2 90.04(10) 177_656 125_665 ?
N2 Zn1 N2 180.000(1) 29_644 125_665 ?
N2 Zn1 N2 180.000(1) 97_765 . ?
N2 Zn1 N2 90.04(10) 81_554 . ?
N2 Zn1 N2 89.96(10) 177_656 . ?
N2 Zn1 N2 90.04(10) 29_644 . ?
N2 Zn1 N2 89.96(10) 125_665 . ?
N1 Zn2 N1 180.0 35_545 81_554 ?
N1 Zn2 N1 90.0 35_545 . ?
N1 Zn2 N1 90.0 81_554 . ?
N1 Zn2 N1 90.0 35_545 75_644 ?
N1 Zn2 N1 90.0 81_554 75_644 ?
N1 Zn2 N1 180.0 . 75_644 ?
N1 Zn2 N1 90.0 35_545 29_644 ?
N1 Zn2 N1 90.0 81_554 29_644 ?
N1 Zn2 N1 90.0 . 29_644 ?
N1 Zn2 N1 90.0 75_644 29_644 ?
N1 Zn2 N1 90.0 35_545 7_564 ?
N1 Zn2 N1 90.0 81_554 7_564 ?
N1 Zn2 N1 90.0 . 7_564 ?
N1 Zn2 N1 90.0 75_644 7_564 ?
N1 Zn2 N1 180.0 29_644 7_564 ?
N2 N1 N2 110.0(3) . 26_654 ?
N2 N1 Zn2 125.01(16) . . ?
N2 N1 Zn2 125.01(16) 26_654 . ?
N1 N2 C1 107.1(3) . . ?
N1 N2 Zn1 125.5(2) . . ?
C1 N2 Zn1 127.4(2) . . ?
N2 C1 C1 107.93(18) . 26_654 ?
O5 O1 O4 126(10) 121_755 . ?
O5 O1 O4 126(10) 121_755 34_645 ?
O4 O1 O4 88(10) . 34_645 ?
O5 O1 O4 126(10) 121_755 30 ?
O4 O1 O4 88(10) . 30 ?
O4 O1 O4 88(10) 34_645 30 ?
O5 O1 O3 138(5) 121_755 26_654 ?
O4 O1 O3 96(10) . 26_654 ?
O4 O1 O3 45(6) 34_645 26_654 ?
O4 O1 O3 45(6) 30 26_654 ?
O5 O1 O3 138(5) 121_755 . ?
O4 O1 O3 45(6) . . ?
O4 O1 O3 45(6) 34_645 . ?
O4 O1 O3 96(10) 30 . ?
O3 O1 O3 71(8) 26_654 . ?
O5 O1 O3 138(5) 121_755 52_455 ?
O4 O1 O3 45(6) . 52_455 ?
O4 O1 O3 96(10) 34_645 52_455 ?
O4 O1 O3 45(6) 30 52_455 ?
O3 O1 O3 71(8) 26_654 52_455 ?
O3 O1 O3 71(8) . 52_455 ?
O5 O2 O5 180(2) 121_755 . ?
O4 O3 O4 110(10) 34_645 77_545 ?
O4 O3 O4 110(10) 34_645 . ?
O4 O3 O4 110(10) 77_545 . ?
O4 O3 O1 138(10) 34_645 52_455 ?
O4 O3 O1 56(3) 77_545 52_455 ?
O4 O3 O1 56(3) . 52_455 ?
O4 O3 O1 56(3) 34_645 . ?
O4 O3 O1 138(10) 77_545 . ?
O4 O3 O1 56(3) . . ?
O1 O3 O1 106(6) 52_455 . ?
O4 O3 O1 56(3) 34_645 26_654 ?
O4 O3 O1 56(3) 77_545 26_654 ?
O4 O3 O1 138(10) . 26_654 ?
O1 O3 O1 106(6) 52_455 26_654 ?
O1 O3 O1 106(6) . 26_654 ?
O4 O3 O3 36(10) 34_645 26_654 ?
O4 O3 O3 90(10) 77_545 26_654 ?
O4 O3 O3 90(10) . 26_654 ?
O1 O3 O3 102(5) 52_455 26_654 ?
O1 O3 O3 54(4) . 26_654 ?
O1 O3 O3 54(4) 26_654 26_654 ?
O4 O3 O3 90(10) 34_645 75_645 ?
O4 O3 O3 36(10) 77_545 75_645 ?
O4 O3 O3 90(10) . 75_645 ?
O1 O3 O3 54(4) 52_455 75_645 ?
O1 O3 O3 102(5) . 75_645 ?
O1 O3 O3 54(4) 26_654 75_645 ?
O3 O3 O3 60.000(6) 26_654 75_645 ?
O4 O3 O3 90(10) 34_645 52_455 ?
O4 O3 O3 90(10) 77_545 52_455 ?
O4 O3 O3 36(10) . 52_455 ?
O1 O3 O3 54(4) 52_455 52_455 ?
O1 O3 O3 54(4) . 52_455 ?
O1 O3 O3 102(5) 26_654 52_455 ?
O3 O3 O3 60.000(3) 26_654 52_455 ?
O3 O3 O3 60.000(8) 75_645 52_455 ?
O3 O4 O3 109(10) . 52_455 ?
O3 O4 O1 79(8) . . ?
O3 O4 O1 79(8) 52_455 . ?
O3 O4 O1 79(8) . 52_455 ?
O3 O4 O1 79(8) 52_455 52_455 ?
O1 O4 O1 143(10) . 52_455 ?
O3 O4 O4 35(6) . 34_645 ?
O3 O4 O4 90(10) 52_455 34_645 ?
O1 O4 O4 46(7) . 34_645 ?
O1 O4 O4 105(9) 52_455 34_645 ?
O3 O4 O4 90(10) . 30 ?
O3 O4 O4 35(6) 52_455 30 ?
O1 O4 O4 46(7) . 30 ?
O1 O4 O4 105(9) 52_455 30 ?
O4 O4 O4 60.000(12) 34_645 30 ?
O3 O4 O4 35(6) . 77_545 ?
O3 O4 O4 90(10) 52_455 77_545 ?
O1 O4 O4 105(9) . 77_545 ?
O1 O4 O4 46(7) 52_455 77_545 ?
O4 O4 O4 60.000(4) 34_645 77_545 ?
O4 O4 O4 90.000(3) 30 77_545 ?
O3 O4 O4 90(10) . 57_554 ?
O3 O4 O4 35(6) 52_455 57_554 ?
O1 O4 O4 105(9) . 57_554 ?
O1 O4 O4 46(7) 52_455 57_554 ?
O4 O4 O4 90.000(2) 34_645 57_554 ?
O4 O4 O4 60.000(7) 30 57_554 ?
O4 O4 O4 60.000(4) 77_545 57_554 ?
O1 O5 O2 180(9) 121_755 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.93
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.063
