# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_221112b
_database_code_depnum_ccdc_archive 'CCDC 2220551'
loop_
_audit_author_name
_audit_author_address
'Ting wei Wang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_221112b             
;
PROBLEM: Short Inter D-H..H-D       H5A      ..H10C     .       2.01 Ang.
RESPONSE: Because the solvent H2O is disorderly, the H atoms belonging to it cannot be added automatically. When we analyze the data, the position of H is marked by limiting the length, coordinates, and distance methods of the bonds. After many attempts, we still cannot avoid B-level alert. 
;
# Added during the CSD deposition process: Friday 18 November 2022 08:57 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 Cl4 Cu N10 O20'
_chemical_formula_weight         809.73

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2915(8)
_cell_length_b                   8.7114(9)
_cell_length_c                   11.4093(11)
_cell_angle_alpha                108.678(3)
_cell_angle_beta                 97.2800(10)
_cell_angle_gamma                105.997(2)
_cell_volume                     729.25(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2155
_cell_measurement_theta_min      2.621
_cell_measurement_theta_max      26.956

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      1.844
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             411
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_T_max  0.8386
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3701
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2533
_reflns_number_gt                2140
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1139P)²+0.4223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2533
_refine_ls_number_parameters     229
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1615
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.073
_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
Cu1 Cu 0.5000 0.5000 0.5000 0.0354(3) Uani 1 2 d S . .
Cl1 Cl 0.63422(14) 0.95783(13) 0.68614(10) 0.0453(3) Uani 1 1 d U . .
Cl2 Cl 0.05350(14) 0.68951(16) 0.84731(11) 0.0487(4) Uani 1 1 d U . .
N1 N 0.3233(5) 0.2238(5) 0.9148(3) 0.0410(8) Uani 1 1 d . . .
N2 N 0.1496(5) 0.1766(6) 0.8634(4) 0.0563(11) Uani 1 1 d . . .
H2 H 0.0686 0.1226 0.8905 0.068 Uiso 1 1 calc R . .
N3 N 0.5839(5) 0.3766(5) 0.8781(3) 0.0399(8) Uani 1 1 d . . .
H3A H 0.6442 0.3695 0.9421 0.048 Uiso 1 1 calc R . .
H3B H 0.6344 0.4282 0.8332 0.048 Uiso 1 1 calc R . .
N4 N 0.1968(4) 0.3677(5) 0.5648(3) 0.0410(8) Uani 1 1 d . . .
H4 H 0.0905 0.3226 0.5646 0.049 Uiso 1 1 calc R A .
N5 N 0.2436(4) 0.4330(5) 0.4698(3) 0.0406(8) Uani 1 1 d . A .
H5A H 0.2103 0.5248 0.4763 0.049 Uiso 1 1 calc R . .
H5B H 0.1929 0.3518 0.3915 0.049 Uiso 1 1 calc R . .
O1 O 0.4812(4) 0.4497(4) 0.6551(3) 0.0428(7) Uani 1 1 d . A .
O2 O 0.5426(8) 0.8140(7) 0.5676(6) 0.0745(15) Uani 0.711(3) 1 d PU A 1
O3 O 0.5177(9) 0.9681(8) 0.7707(6) 0.0819(17) Uani 0.711(3) 1 d PU A 1
O4 O 0.7806(8) 0.9173(8) 0.7413(6) 0.0777(16) Uani 0.711(3) 1 d PU A 1
O5 O 0.6927(9) 1.1123(8) 0.6660(7) 0.0811(16) Uani 0.711(3) 1 d PU A 1
O6 O 0.045(3) 0.853(4) 0.943(2) 0.086(4) Uani 0.577(10) 1 d PU B 1
O7 O 0.1036(16) 0.7466(17) 0.7441(11) 0.100(3) Uani 0.577(10) 1 d PU B 1
O8 O 0.1835(16) 0.6437(18) 0.8981(12) 0.104(3) Uani 0.577(10) 1 d PU B 1
O9 O -0.1006(7) 0.5512(8) 0.7828(5) 0.122(2) Uani 1 1 d U B .
O10 O 0.1621(5) 0.7666(6) 0.5175(4) 0.0787(13) Uani 1 1 d U . .
H10C H 0.2690 0.7803 0.5254 0.094 Uiso 1 1 d R . .
H10D H 0.1351 0.7597 0.5856 0.094 Uiso 1 1 d R . .
O2' O 0.544(2) 0.7887(18) 0.6623(14) 0.0745(15) Uani 0.289(3) 1 d P A 2
O3' O 0.738(2) 1.067(2) 0.8048(16) 0.0819(17) Uani 0.289(3) 1 d P A 2
O4' O 0.7262(19) 0.968(2) 0.5864(15) 0.0777(16) Uani 0.289(3) 1 d P A 2
O5' O 0.496(2) 1.0325(18) 0.6504(16) 0.0811(16) Uani 0.289(3) 1 d P A 2
O6' O -0.002(5) 0.820(5) 0.908(3) 0.086(4) Uani 0.423(10) 1 d P B 2
O7' O 0.182(2) 0.725(3) 0.7829(16) 0.100(3) Uani 0.423(10) 1 d P B 2
O8' O 0.119(2) 0.629(3) 0.9502(16) 0.104(3) Uani 0.423(10) 1 d P B 2
C1 C 0.1251(6) 0.2258(7) 0.7673(5) 0.0529(12) Uani 1 1 d . A .
H1 H 0.0184 0.2088 0.7186 0.063 Uiso 1 1 calc R . .
C2 C 0.2844(5) 0.3072(5) 0.7504(4) 0.0358(9) Uani 1 1 d . . .
C3 C 0.4113(5) 0.3069(5) 0.8485(4) 0.0330(8) Uani 1 1 d . A .
C4 C 0.3257(5) 0.3795(5) 0.6549(4) 0.0324(8) Uani 1 1 d . A .
C5 C 0.3895(7) 0.1875(7) 1.0247(5) 0.0544(12) Uani 1 1 d . . .
H5C H 0.4270 0.0898 0.9961 0.082 Uiso 1 1 calc R . .
H5D H 0.2997 0.1632 1.0684 0.082 Uiso 1 1 calc R . .
H5E H 0.4850 0.2857 1.0816 0.082 Uiso 1 1 calc R . .


_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
Cu1 O1 1.969(3) . ?
Cu1 O1 1.969(3) 2_666 ?
Cu1 N5 1.995(3) . ?
Cu1 N5 1.995(3) 2_666 ?
Cu1 O2' 2.495(14) . ?
Cu1 O2 2.500(6) . ?
Cl1 O2' 1.374(15) . ?
Cl1 O3' 1.380(18) . ?
Cl1 O5 1.402(6) . ?
Cl1 O3 1.449(6) . ?
Cl1 O2 1.451(6) . ?
Cl1 O4' 1.461(17) . ?
Cl1 O4 1.476(6) . ?
Cl1 O5' 1.535(17) . ?
Cl2 O6' 1.36(5) . ?
Cl2 O8 1.373(11) . ?
Cl2 O7' 1.387(16) . ?
Cl2 O9 1.404(5) . ?
Cl2 O7 1.481(11) . ?
Cl2 O6 1.52(3) . ?
Cl2 O8' 1.527(16) . ?
N1 C3 1.353(5) . ?
N1 N2 1.375(6) . ?
N1 C5 1.466(6) . ?
N2 C1 1.311(6) . ?
N2 H2 0.8600 . ?
N3 C3 1.341(5) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C4 1.342(5) . ?
N4 N5 1.425(5) . ?
N4 H4 0.8600 . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
O1 C4 1.265(5) . ?
O10 H10C 0.8500 . ?
O10 H10D 0.8500 . ?
C1 C2 1.386(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.436(5) . ?
C2 C4 1.455(5) . ?
C5 H5C 0.9600 . ?
C5 H5D 0.9600 . ?
C5 H5E 0.9600 . ?

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
O1 Cu1 O1 180.000(1) . 2_666 ?
O1 Cu1 N5 83.46(12) . . ?
O1 Cu1 N5 96.54(12) 2_666 . ?
O1 Cu1 N5 96.54(12) . 2_666 ?
O1 Cu1 N5 83.46(12) 2_666 2_666 ?
N5 Cu1 N5 180.0(2) . 2_666 ?
O1 Cu1 O2' 77.6(4) . . ?
O1 Cu1 O2' 102.4(4) 2_666 . ?
N5 Cu1 O2' 92.4(4) . . ?
N5 Cu1 O2' 87.6(4) 2_666 . ?
O1 Cu1 O2 104.54(18) . . ?
O1 Cu1 O2 75.46(18) 2_666 . ?
N5 Cu1 O2 93.28(18) . . ?
N5 Cu1 O2 86.72(18) 2_666 . ?
O2' Cu1 O2 27.1(4) . . ?
O2' Cl1 O3' 121.3(9) . . ?
O2' Cl1 O5 159.5(7) . . ?
O3' Cl1 O5 79.1(7) . . ?
O2' Cl1 O3 76.2(7) . . ?
O3' Cl1 O3 74.9(7) . . ?
O5 Cl1 O3 110.8(4) . . ?
O2' Cl1 O2 48.8(6) . . ?
O3' Cl1 O2 166.2(7) . . ?
O5 Cl1 O2 111.4(4) . . ?
O3 Cl1 O2 107.8(4) . . ?
O2' Cl1 O4' 109.6(9) . . ?
O3' Cl1 O4' 111.0(8) . . ?
O5 Cl1 O4' 59.3(7) . . ?
O3 Cl1 O4' 165.6(7) . . ?
O2 Cl1 O4' 69.7(6) . . ?
O2' Cl1 O4 83.5(7) . . ?
O3' Cl1 O4 60.2(7) . . ?
O5 Cl1 O4 110.8(4) . . ?
O3 Cl1 O4 109.1(4) . . ?
O2 Cl1 O4 106.8(3) . . ?
O4' Cl1 O4 84.9(6) . . ?
O2' Cl1 O5' 104.7(9) . . ?
O3' Cl1 O5' 109.0(9) . . ?
O5 Cl1 O5' 63.3(6) . . ?
O3 Cl1 O5' 66.9(6) . . ?
O2 Cl1 O5' 84.1(7) . . ?
O4' Cl1 O5' 98.7(9) . . ?
O4 Cl1 O5' 169.1(7) . . ?
O6' Cl2 O8 126.9(16) . . ?
O6' Cl2 O7' 118(2) . . ?
O8 Cl2 O7' 74.9(8) . . ?
O6' Cl2 O9 103.3(14) . . ?
O8 Cl2 O9 113.9(7) . . ?
O7' Cl2 O9 119.4(8) . . ?
O6' Cl2 O7 98(2) . . ?
O8 Cl2 O7 108.6(7) . . ?
O7' Cl2 O7 33.7(6) . . ?
O9 Cl2 O7 102.2(6) . . ?
O6' Cl2 O6 18(2) . . ?
O8 Cl2 O6 110.0(12) . . ?
O7' Cl2 O6 111.6(15) . . ?
O9 Cl2 O6 118.8(10) . . ?
O7 Cl2 O6 101.8(14) . . ?
O6' Cl2 O8' 106(2) . . ?
O8 Cl2 O8' 34.2(6) . . ?
O7' Cl2 O8' 108.9(9) . . ?
O9 Cl2 O8' 99.7(8) . . ?
O7 Cl2 O8' 142.7(8) . . ?
O6 Cl2 O8' 93.6(14) . . ?
C3 N1 N2 108.2(3) . . ?
C3 N1 C5 129.2(4) . . ?
N2 N1 C5 122.5(4) . . ?
C1 N2 N1 110.3(4) . . ?
C1 N2 H2 124.8 . . ?
N1 N2 H2 124.8 . . ?
C3 N3 H3A 120.0 . . ?
C3 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C4 N4 N5 117.2(3) . . ?
C4 N4 H4 121.4 . . ?
N5 N4 H4 121.4 . . ?
N4 N5 Cu1 106.4(2) . . ?
N4 N5 H5A 110.5 . . ?
Cu1 N5 H5A 110.5 . . ?
N4 N5 H5B 110.5 . . ?
Cu1 N5 H5B 110.5 . . ?
H5A N5 H5B 108.6 . . ?
C4 O1 Cu1 111.6(2) . . ?
Cl1 O2 Cu1 131.7(4) . . ?
H10C O10 H10D 108.2 . . ?
Cl1 O2' Cu1 137.7(10) . . ?
N2 C1 C2 108.8(4) . . ?
N2 C1 H1 125.6 . . ?
C2 C1 H1 125.6 . . ?
C1 C2 C3 106.1(4) . . ?
C1 C2 C4 129.8(4) . . ?
C3 C2 C4 124.1(4) . . ?
N3 C3 N1 123.2(4) . . ?
N3 C3 C2 130.2(4) . . ?
N1 C3 C2 106.5(4) . . ?
O1 C4 N4 120.3(3) . . ?
O1 C4 C2 120.5(3) . . ?
N4 C4 C2 119.2(3) . . ?
N1 C5 H5C 109.5 . . ?
N1 C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
N1 C5 H5E 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 N2 C1 0.3(6) . . . . ?
C5 N1 N2 C1 179.3(5) . . . . ?
C4 N4 N5 Cu1 5.8(4) . . . . ?
O1 Cu1 N5 N4 -7.6(3) . . . . ?
O1 Cu1 N5 N4 172.4(3) 2_666 . . . ?
N5 Cu1 N5 N4 87(100) 2_666 . . . ?
O2' Cu1 N5 N4 -84.8(5) . . . . ?
O2 Cu1 N5 N4 -111.9(3) . . . . ?
O1 Cu1 O1 C4 25(100) 2_666 . . . ?
N5 Cu1 O1 C4 9.0(3) . . . . ?
N5 Cu1 O1 C4 -171.0(3) 2_666 . . . ?
O2' Cu1 O1 C4 102.9(5) . . . . ?
O2 Cu1 O1 C4 100.7(3) . . . . ?
O2' Cl1 O2 Cu1 -33.8(9) . . . . ?
O3' Cl1 O2 Cu1 14(3) . . . . ?
O5 Cl1 O2 Cu1 152.5(5) . . . . ?
O3 Cl1 O2 Cu1 -85.8(6) . . . . ?
O4' Cl1 O2 Cu1 109.2(8) . . . . ?
O4 Cl1 O2 Cu1 31.3(6) . . . . ?
O5' Cl1 O2 Cu1 -149.2(7) . . . . ?
O1 Cu1 O2 Cl1 35.3(5) . . . . ?
O1 Cu1 O2 Cl1 -144.7(5) 2_666 . . . ?
N5 Cu1 O2 Cl1 119.4(5) . . . . ?
N5 Cu1 O2 Cl1 -60.6(5) 2_666 . . . ?
O2' Cu1 O2 Cl1 30.4(8) . . . . ?
O3' Cl1 O2' Cu1 -130.0(12) . . . . ?
O5 Cl1 O2' Cu1 55(3) . . . . ?
O3 Cl1 O2' Cu1 167.5(14) . . . . ?
O2 Cl1 O2' Cu1 38.1(9) . . . . ?
O4' Cl1 O2' Cu1 1.3(15) . . . . ?
O4 Cl1 O2' Cu1 -80.9(12) . . . . ?
O5' Cl1 O2' Cu1 106.3(13) . . . . ?
O1 Cu1 O2' Cl1 148.5(14) . . . . ?
O1 Cu1 O2' Cl1 -31.5(14) 2_666 . . . ?
N5 Cu1 O2' Cl1 -128.8(13) . . . . ?
N5 Cu1 O2' Cl1 51.2(13) 2_666 . . . ?
O2 Cu1 O2' Cl1 -36.3(10) . . . . ?
N1 N2 C1 C2 0.6(6) . . . . ?
N2 C1 C2 C3 -1.3(6) . . . . ?
N2 C1 C2 C4 178.0(4) . . . . ?
N2 N1 C3 N3 176.9(4) . . . . ?
C5 N1 C3 N3 -1.9(7) . . . . ?
N2 N1 C3 C2 -1.1(5) . . . . ?
C5 N1 C3 C2 -179.9(4) . . . . ?
C1 C2 C3 N3 -176.4(4) . . . . ?
C4 C2 C3 N3 4.3(7) . . . . ?
C1 C2 C3 N1 1.4(5) . . . . ?
C4 C2 C3 N1 -177.9(4) . . . . ?
Cu1 O1 C4 N4 -8.3(5) . . . . ?
Cu1 O1 C4 C2 170.3(3) . . . . ?
N5 N4 C4 O1 1.5(6) . . . . ?
N5 N4 C4 C2 -177.1(3) . . . . ?
C1 C2 C4 O1 180.0(5) . . . . ?
C3 C2 C4 O1 -0.9(6) . . . . ?
C1 C2 C4 N4 -1.4(7) . . . . ?
C3 C2 C4 N4 177.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.101
