# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_publication_text
_journal_name_full               Org.Biomol.Chem.
_journal_coden_cambridge         0177
_publ_contact_author_name        'Dr. Basab Roy'
_publ_contact_author_address     
;Room 307, Chemistry Department
Pohang University of Science and Technology
San 31, Hyoja-Dong, Pohang-si
Republic of Korea
;
_publ_contact_author_email       basab@postech.ac.kr
loop_
_publ_author_name
_publ_author_address
'Basab Roy'
;Room 307, Chemistry Department
Pohang University of Science and Technology
San 31, Hyoja-Dong, Pohang-si
Republic of Korea
;
A.Rao ''
K.H.Ahn ''

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 820797'
#TrackingRef 'p-1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Cu N6 O8'
_chemical_formula_weight         586.02

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'
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                   8.0960(10)
_cell_length_b                   8.2150(10)
_cell_length_c                   18.205(2)
_cell_angle_alpha                84.374(6)
_cell_angle_beta                 81.515(5)
_cell_angle_gamma                79.197(5)
_cell_volume                     1173.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9150
_cell_measurement_theta_min      1.13
_cell_measurement_theta_max      33.72

_exptl_crystal_description       cubic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             602
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_T_max  0.8255
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Brucker APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41921
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         33.72
_reflns_number_total             9150
_reflns_number_gt                7827
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Brucker APEX II'
_computing_cell_refinement       'Brucker APEX II'
_computing_data_reduction        'Brucker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 5.1'
_computing_publication_material  'Diamond 5.1'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0404P)^2^+0.6755P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    found
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9150
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_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 0.758853(19) 0.203529(18) 0.671738(8) 0.01047(4) Uani 1 1 d . . .
O1 O 0.68243(12) 0.25702(11) 0.79978(5) 0.01331(16) Uani 1 1 d . . .
O2 O 0.51661(13) 0.27878(13) 0.66367(6) 0.01643(18) Uani 1 1 d . . .
N1 N 0.73865(14) -0.02930(13) 0.70202(6) 0.01227(18) Uani 1 1 d . . .
N2 N 0.84176(14) 0.40574(13) 0.62444(6) 0.01180(18) Uani 1 1 d . . .
N3 N 1.00149(13) 0.13134(13) 0.69406(6) 0.01064(17) Uani 1 1 d . . .
N4 N 1.32972(18) -0.52657(17) 1.05843(8) 0.0256(3) Uani 1 1 d . . .
C1 C 1.04182(16) -0.05331(15) 0.69386(7) 0.0131(2) Uani 1 1 d . . .
C2 C 0.88303(16) -0.12502(15) 0.71957(7) 0.0123(2) Uani 1 1 d . . .
C3 C 0.88608(18) -0.28201(16) 0.75617(7) 0.0159(2) Uani 1 1 d . . .
C4 C 0.7343(2) -0.34165(16) 0.77329(7) 0.0184(3) Uani 1 1 d . . .
C5 C 0.58616(19) -0.24514(17) 0.75282(8) 0.0181(2) Uani 1 1 d . . .
C6 C 0.59227(17) -0.08855(16) 0.71787(7) 0.0155(2) Uani 1 1 d . . .
C7 C 1.10585(16) 0.21674(16) 0.63383(7) 0.0137(2) Uani 1 1 d . . .
C8 C 1.01290(16) 0.38924(15) 0.61502(7) 0.0120(2) Uani 1 1 d . . .
C9 C 1.09371(17) 0.51990(16) 0.58528(7) 0.0147(2) Uani 1 1 d . . .
C10 C 0.99629(18) 0.66981(16) 0.56285(7) 0.0156(2) Uani 1 1 d . . .
C11 C 0.82105(18) 0.68578(16) 0.57145(7) 0.0153(2) Uani 1 1 d . . .
C12 C 0.74798(17) 0.55121(15) 0.60287(7) 0.0133(2) Uani 1 1 d . . .
C13 C 1.02466(16) 0.18672(15) 0.76825(7) 0.0119(2) Uani 1 1 d . . .
C14 C 0.93479(15) 0.09619(15) 0.83319(6) 0.0110(2) Uani 1 1 d . . .
C15 C 0.76034(16) 0.13473(15) 0.84607(7) 0.0118(2) Uani 1 1 d . . .
C16 C 0.66343(17) 0.04814(16) 0.90218(7) 0.0143(2) Uani 1 1 d . . .
C17 C 0.74443(17) -0.07702(16) 0.94608(7) 0.0148(2) Uani 1 1 d . . .
C18 C 0.92355(16) -0.11867(15) 0.93704(7) 0.0127(2) Uani 1 1 d . . .
C19 C 1.02131(16) -0.03172(15) 0.88032(7) 0.0118(2) Uani 1 1 d . . .
C20 C 1.20086(16) -0.07748(16) 0.87338(7) 0.0139(2) Uani 1 1 d . . .
C21 C 1.27830(17) -0.20266(16) 0.91912(7) 0.0153(2) Uani 1 1 d . . .
C22 C 1.17887(17) -0.28828(16) 0.97481(7) 0.0146(2) Uani 1 1 d . . .
C23 C 1.00521(17) -0.24661(16) 0.98412(7) 0.0148(2) Uani 1 1 d . . .
C24 C 1.26165(19) -0.42060(17) 1.02203(8) 0.0183(2) Uani 1 1 d . . .
N1N N 0.61628(17) 0.18178(17) 0.49589(7) 0.0220(2) Uani 1 1 d . . .
O1N O 0.72891(14) 0.11498(14) 0.53531(6) 0.0231(2) Uani 1 1 d . . .
O2N O 0.49215(16) 0.28639(16) 0.52306(6) 0.0302(3) Uani 1 1 d . . .
O3N O 0.62488(19) 0.1480(2) 0.43082(7) 0.0475(4) Uani 1 1 d . . .
N2N N 0.26293(14) 0.41913(14) 0.81851(6) 0.0150(2) Uani 1 1 d . . .
O4N O 0.30863(14) 0.49075(13) 0.75573(6) 0.0205(2) Uani 1 1 d . . .
O5N O 0.35711(14) 0.28876(14) 0.84138(7) 0.0256(2) Uani 1 1 d . . .
O6N O 0.12790(14) 0.47159(14) 0.85555(6) 0.0214(2) Uani 1 1 d . . .
H1 H 1.129(2) -0.099(2) 0.7240(10) 0.012(4) Uiso 1 1 d . . .
H2 H 1.084(2) -0.082(2) 0.6434(10) 0.017(4) Uiso 1 1 d . . .
H3 H 0.986(2) -0.338(2) 0.7698(10) 0.015(4) Uiso 1 1 d . . .
H4 H 0.734(2) -0.448(2) 0.7977(11) 0.020(5) Uiso 1 1 d . . .
H5 H 0.503(2) -0.021(2) 0.7022(10) 0.016(4) Uiso 1 1 d . . .
H6 H 1.219(2) 0.216(2) 0.6480(10) 0.013(4) Uiso 1 1 d . . .
H7 H 1.123(2) 0.155(2) 0.5915(10) 0.015(4) Uiso 1 1 d . . .
H8 H 1.209(3) 0.502(2) 0.5808(11) 0.022(5) Uiso 1 1 d . . .
H9 H 1.050(2) 0.753(2) 0.5404(10) 0.017(4) Uiso 1 1 d . . .
H10 H 0.751(2) 0.783(2) 0.5560(11) 0.020(5) Uiso 1 1 d . . .
H11 H 0.633(2) 0.557(2) 0.6095(9) 0.010(4) Uiso 1 1 d . . .
H12 H 1.142(2) 0.170(2) 0.7704(10) 0.012(4) Uiso 1 1 d . . .
H13 H 0.979(2) 0.309(2) 0.7671(10) 0.015(4) Uiso 1 1 d . . .
H14 H 0.550(3) 0.076(2) 0.9042(11) 0.019(4) Uiso 1 1 d . . .
H15 H 0.683(2) -0.137(2) 0.9836(10) 0.018(4) Uiso 1 1 d . . .
H16 H 0.937(2) -0.300(2) 1.0224(11) 0.020(5) Uiso 1 1 d . . .
H17 H 1.398(3) -0.231(3) 0.9141(11) 0.026(5) Uiso 1 1 d . . .
H18 H 1.269(3) -0.016(2) 0.8363(11) 0.021(5) Uiso 1 1 d . . .
H19 H 0.485(3) -0.287(2) 0.7630(11) 0.022(5) Uiso 1 1 d . . .
H1W H 0.455(3) 0.351(3) 0.6917(12) 0.028(5) Uiso 1 1 d . . .
H2W H 0.513(3) 0.279(3) 0.6171(14) 0.042(7) Uiso 1 1 d . . .
H1A H 0.579(4) 0.276(3) 0.8099(15) 0.050(7) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.00910(7) 0.01061(7) 0.01158(7) 0.00140(5) -0.00042(5) -0.00332(5)
O1 0.0113(4) 0.0140(4) 0.0134(4) 0.0015(3) -0.0007(3) -0.0010(3)
O2 0.0126(4) 0.0193(4) 0.0170(4) -0.0011(4) -0.0027(3) -0.0012(3)
N1 0.0140(5) 0.0122(4) 0.0111(4) 0.0001(3) -0.0004(4) -0.0051(4)
N2 0.0130(5) 0.0128(4) 0.0098(4) 0.0007(3) -0.0004(3) -0.0044(4)
N3 0.0108(4) 0.0112(4) 0.0098(4) 0.0003(3) -0.0002(3) -0.0030(3)
N4 0.0241(7) 0.0263(6) 0.0221(6) 0.0072(5) -0.0011(5) 0.0000(5)
C1 0.0122(5) 0.0120(5) 0.0144(5) -0.0010(4) -0.0007(4) -0.0009(4)
C2 0.0145(5) 0.0123(5) 0.0102(5) -0.0012(4) -0.0005(4) -0.0031(4)
C3 0.0218(6) 0.0127(5) 0.0127(5) 0.0001(4) -0.0019(5) -0.0028(5)
C4 0.0285(7) 0.0132(5) 0.0134(5) 0.0000(4) 0.0025(5) -0.0080(5)
C5 0.0209(6) 0.0164(5) 0.0175(6) -0.0023(4) 0.0055(5) -0.0100(5)
C6 0.0139(6) 0.0154(5) 0.0172(6) -0.0014(4) 0.0008(4) -0.0051(4)
C7 0.0109(5) 0.0163(5) 0.0126(5) 0.0018(4) 0.0015(4) -0.0029(4)
C8 0.0127(5) 0.0146(5) 0.0090(5) -0.0004(4) 0.0001(4) -0.0045(4)
C9 0.0160(6) 0.0179(5) 0.0115(5) 0.0002(4) 0.0001(4) -0.0084(5)
C10 0.0223(6) 0.0146(5) 0.0113(5) 0.0003(4) -0.0004(4) -0.0092(5)
C11 0.0223(6) 0.0136(5) 0.0103(5) 0.0010(4) -0.0017(4) -0.0050(5)
C12 0.0144(6) 0.0138(5) 0.0115(5) 0.0001(4) -0.0015(4) -0.0028(4)
C13 0.0122(5) 0.0127(5) 0.0113(5) 0.0007(4) -0.0011(4) -0.0047(4)
C14 0.0119(5) 0.0119(5) 0.0094(5) 0.0000(4) -0.0009(4) -0.0033(4)
C15 0.0132(5) 0.0112(5) 0.0110(5) -0.0007(4) -0.0010(4) -0.0027(4)
C16 0.0127(6) 0.0162(5) 0.0130(5) -0.0003(4) 0.0015(4) -0.0027(4)
C17 0.0152(6) 0.0162(5) 0.0121(5) 0.0008(4) 0.0024(4) -0.0049(4)
C18 0.0149(5) 0.0129(5) 0.0100(5) 0.0000(4) -0.0003(4) -0.0031(4)
C19 0.0131(5) 0.0123(5) 0.0101(5) -0.0001(4) -0.0016(4) -0.0028(4)
C20 0.0129(5) 0.0161(5) 0.0126(5) 0.0015(4) -0.0011(4) -0.0040(4)
C21 0.0140(6) 0.0169(5) 0.0144(5) 0.0013(4) -0.0025(4) -0.0020(4)
C22 0.0179(6) 0.0137(5) 0.0119(5) 0.0018(4) -0.0034(4) -0.0020(4)
C23 0.0179(6) 0.0146(5) 0.0115(5) 0.0013(4) -0.0007(4) -0.0040(4)
C24 0.0198(6) 0.0195(6) 0.0149(6) 0.0016(4) -0.0009(5) -0.0036(5)
N1N 0.0191(6) 0.0270(6) 0.0192(6) -0.0008(5) 0.0016(4) -0.0058(5)
O1N 0.0172(5) 0.0227(5) 0.0271(5) 0.0045(4) -0.0007(4) -0.0024(4)
O2N 0.0276(6) 0.0374(6) 0.0213(5) -0.0060(5) -0.0078(4) 0.0106(5)
O3N 0.0366(8) 0.0813(12) 0.0208(6) -0.0199(7) 0.0018(5) 0.0033(8)
N2N 0.0133(5) 0.0146(5) 0.0179(5) -0.0007(4) -0.0031(4) -0.0042(4)
O4N 0.0211(5) 0.0188(4) 0.0190(5) 0.0028(4) 0.0029(4) -0.0030(4)
O5N 0.0136(5) 0.0220(5) 0.0363(6) 0.0112(4) -0.0012(4) 0.0007(4)
O6N 0.0181(5) 0.0250(5) 0.0171(5) -0.0019(4) 0.0021(4) 0.0032(4)

_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 O2 1.9653(10) . ?
Cu1 N1 1.9680(11) . ?
Cu1 N2 1.9795(11) . ?
Cu1 N3 2.0316(11) . ?
Cu1 O1 2.3839(10) . ?
O1 C15 1.3677(15) . ?
N1 C2 1.3428(17) . ?
N1 C6 1.3463(16) . ?
N2 C12 1.3470(16) . ?
N2 C8 1.3534(16) . ?
N3 C7 1.4854(16) . ?
N3 C1 1.4908(16) . ?
N3 C13 1.5145(15) . ?
N4 C24 1.1470(19) . ?
C1 C2 1.5069(18) . ?
C2 C3 1.3901(17) . ?
C3 C4 1.389(2) . ?
C4 C5 1.387(2) . ?
C5 C6 1.3842(18) . ?
C7 C8 1.5076(18) . ?
C8 C9 1.3850(17) . ?
C9 C10 1.3920(19) . ?
C10 C11 1.387(2) . ?
C11 C12 1.3858(18) . ?
C13 C14 1.5023(17) . ?
C14 C15 1.3781(17) . ?
C14 C19 1.4337(17) . ?
C15 C16 1.4125(17) . ?
C16 C17 1.3662(18) . ?
C17 C18 1.4148(19) . ?
C18 C23 1.4165(18) . ?
C18 C19 1.4244(17) . ?
C19 C20 1.4215(18) . ?
C20 C21 1.3741(18) . ?
C21 C22 1.4151(18) . ?
C22 C23 1.3723(19) . ?
C22 C24 1.4434(18) . ?
N1N O3N 1.2320(18) . ?
N1N O1N 1.2554(17) . ?
N1N O2N 1.2673(17) . ?
N2N O6N 1.2241(15) . ?
N2N O5N 1.2656(15) . ?
N2N O4N 1.2705(15) . ?

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
O2 Cu1 N1 95.24(4) . . ?
O2 Cu1 N2 97.94(4) . . ?
N1 Cu1 N2 163.07(5) . . ?
O2 Cu1 N3 172.67(4) . . ?
N1 Cu1 N3 84.36(4) . . ?
N2 Cu1 N3 83.90(4) . . ?
O2 Cu1 O1 85.31(4) . . ?
N1 Cu1 O1 87.14(4) . . ?
N2 Cu1 O1 104.45(4) . . ?
N3 Cu1 O1 87.37(4) . . ?
C15 O1 Cu1 112.50(7) . . ?
C2 N1 C6 119.35(11) . . ?
C2 N1 Cu1 114.10(8) . . ?
C6 N1 Cu1 125.54(9) . . ?
C12 N2 C8 119.33(11) . . ?
C12 N2 Cu1 127.42(9) . . ?
C8 N2 Cu1 113.24(8) . . ?
C7 N3 C1 113.19(10) . . ?
C7 N3 C13 108.79(9) . . ?
C1 N3 C13 110.63(9) . . ?
C7 N3 Cu1 105.12(7) . . ?
C1 N3 Cu1 107.35(7) . . ?
C13 N3 Cu1 111.68(8) . . ?
N3 C1 C2 109.65(10) . . ?
N1 C2 C3 122.17(12) . . ?
N1 C2 C1 115.27(11) . . ?
C3 C2 C1 122.50(12) . . ?
C4 C3 C2 118.22(13) . . ?
C5 C4 C3 119.59(12) . . ?
C6 C5 C4 118.95(13) . . ?
N1 C6 C5 121.67(13) . . ?
N3 C7 C8 109.91(10) . . ?
N2 C8 C9 121.44(12) . . ?
N2 C8 C7 114.91(10) . . ?
C9 C8 C7 123.50(12) . . ?
C8 C9 C10 119.00(12) . . ?
C11 C10 C9 119.50(12) . . ?
C12 C11 C10 118.61(12) . . ?
N2 C12 C11 122.10(12) . . ?
C14 C13 N3 112.64(9) . . ?
C15 C14 C19 118.84(11) . . ?
C15 C14 C13 117.98(11) . . ?
C19 C14 C13 123.14(11) . . ?
O1 C15 C14 117.10(11) . . ?
O1 C15 C16 120.56(11) . . ?
C14 C15 C16 122.28(11) . . ?
C17 C16 C15 119.30(12) . . ?
C16 C17 C18 120.97(12) . . ?
C17 C18 C23 120.09(11) . . ?
C17 C18 C19 119.74(11) . . ?
C23 C18 C19 120.17(12) . . ?
C20 C19 C18 117.80(11) . . ?
C20 C19 C14 123.39(11) . . ?
C18 C19 C14 118.81(11) . . ?
C21 C20 C19 121.39(12) . . ?
C20 C21 C22 119.94(12) . . ?
C23 C22 C21 120.60(12) . . ?
C23 C22 C24 119.99(12) . . ?
C21 C22 C24 119.41(12) . . ?
C22 C23 C18 120.09(12) . . ?
N4 C24 C22 178.71(16) . . ?
O3N N1N O1N 121.02(14) . . ?
O3N N1N O2N 119.26(14) . . ?
O1N N1N O2N 119.72(12) . . ?
O6N N2N O5N 120.14(12) . . ?
O6N N2N O4N 120.98(11) . . ?
O5N N2N O4N 118.85(12) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        33.72
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.078