# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Qianrong Fang'
_publ_contact_author_email       qrfang@gmail.com
loop_
_publ_author_name
'Qian-Rong Fang.'
'Da-Qian Yuan.'
'Julian Sculley'
'Dan Zhao.'
;
Wen-Juan Zhuang
;
'Hong-Cai Zhou.'

data_pcn_105
_database_code_depnum_ccdc_archive 'CCDC 772889'
#TrackingRef 'web_deposit_cif_file_0_QianrongFang_1271139110.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H40 Cd4 N20 Na O22'
_chemical_formula_sum            'C68 H40 Cd4 N20 Na O22'
_chemical_formula_weight         1961.79

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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fm-3c

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

_cell_length_a                   45.300(5)
_cell_length_b                   45.300(5)
_cell_length_c                   45.300(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     92960(18)
_cell_formula_units_Z            24
_cell_measurement_temperature    208(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.203
_cell_measurement_theta_max      27.448

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    0.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             23208
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8343
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      208(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  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114738
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3557
_reflns_number_gt                2527
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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^)+(0.1523P)^2^+373.4727P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3557
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.2455
_refine_ls_wR_factor_gt          0.2136
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.014 -0.004 58886 23993 ' '
_platon_squeeze_details          
;
;

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 0.063164(9) 0.2500 0.063164(9) 0.0418(3) Uani 1 2 d S . .
Na2 Na 0.2500 0.0000 0.0000 0.0453(13) Uani 1 8 d S . .
O1 O 0.08730(17) 0.20886(18) 0.04418(18) 0.140(3) Uani 1 1 d . . .
O2 O 0.10129(12) 0.21573(12) 0.0875(2) 0.109(2) Uani 1 1 d . . .
O3 O 0.25178(10) 0.05181(11) 0.0000 0.0404(11) Uani 1 2 d S . .
O4 O 0.3036(3) 0.0000 0.0000 0.160(8) Uani 1 4 d S . .
N1 N 0.19040(15) 0.11201(15) 0.04994(14) 0.095(2) Uani 1 1 d . . .
H1 H 0.1983 0.1052 0.0661 0.114 Uiso 1 1 calc R . .
N2 N 0.18906(17) 0.11306(19) 0.0000 0.075(3) Uani 1 2 d S . .
N3 N 0.22169(10) 0.08162(9) 0.02597(9) 0.0451(11) Uani 1 1 d . . .
C1 C 0.1032(2) 0.2039(2) 0.0644(2) 0.107(4) Uani 1 1 d . . .
C2 C 0.12487(14) 0.17842(13) 0.06151(12) 0.104(3) Uani 1 1 d G . .
C3 C 0.14422(12) 0.17078(11) 0.08406(11) 0.099(3) Uani 1 1 d G . .
H3 H 0.1433 0.1807 0.1023 0.119 Uiso 1 1 calc R . .
C4 C 0.16488(12) 0.14851(12) 0.07967(9) 0.087(3) Uani 1 1 d G . .
H4 H 0.1780 0.1433 0.0949 0.105 Uiso 1 1 calc R . .
C5 C 0.16617(7) 0.13388(7) 0.05273(8) 0.112(3) Uani 1 1 d G . .
C6 C 0.14682(12) 0.14152(16) 0.03018(10) 0.260(13) Uani 1 1 d G . .
H6 H 0.1477 0.1316 0.0120 0.312 Uiso 1 1 calc R . .
C7 C 0.12617(16) 0.1638(2) 0.03457(13) 0.299(13) Uani 1 1 d G . .
H7 H 0.1131 0.1690 0.0193 0.359 Uiso 1 1 calc R . .
C8 C 0.20057(7) 0.10240(7) 0.02487(10) 0.0562(15) Uani 1 1 d G . .
C9 C 0.23260(10) 0.07117(10) 0.00001(15) 0.0310(14) Uani 1 2 d SG . .

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
Cd1 0.0439(3) 0.0374(4) 0.0439(3) 0.00052(17) 0.0071(2) -0.00052(17)
Na2 0.054(3) 0.0407(18) 0.0407(18) 0.000 0.000 0.000
O1 0.140(6) 0.154(7) 0.124(6) 0.032(5) 0.034(5) 0.081(5)
O2 0.073(4) 0.066(3) 0.188(7) -0.016(4) 0.037(4) 0.014(3)
O3 0.033(3) 0.034(2) 0.054(3) 0.000 0.000 0.013(2)
O4 0.043(6) 0.25(2) 0.188(15) 0.000 0.000 0.000
N1 0.116(5) 0.103(5) 0.066(4) -0.016(4) -0.005(4) 0.066(4)
N2 0.077(5) 0.093(6) 0.054(4) 0.000 0.000 0.072(5)
N3 0.051(3) 0.049(3) 0.035(2) 0.006(2) -0.006(2) 0.020(2)
C1 0.113(8) 0.115(8) 0.093(7) 0.038(6) 0.054(6) 0.063(6)
C2 0.112(7) 0.108(7) 0.093(7) 0.007(5) 0.023(6) 0.054(6)
C3 0.095(6) 0.105(6) 0.098(6) -0.047(5) 0.039(5) 0.036(5)
C4 0.089(5) 0.114(6) 0.060(4) 0.001(4) -0.016(4) 0.061(5)
C5 0.104(7) 0.144(9) 0.089(6) -0.037(6) -0.019(5) 0.058(6)
C6 0.32(2) 0.32(2) 0.135(12) -0.046(14) -0.059(14) 0.23(2)
C7 0.37(3) 0.31(2) 0.216(19) -0.103(18) -0.009(19) 0.20(2)
C8 0.054(4) 0.063(4) 0.052(3) -0.013(3) 0.008(3) 0.028(3)
C9 0.030(4) 0.026(3) 0.037(4) 0.000 0.000 0.008(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.276(4) 11 ?
Cd1 N3 2.277(4) 28_554 ?
Cd1 O1 2.325(7) 47_554 ?
Cd1 O1 2.326(7) . ?
Cd1 O2 2.571(7) 47_554 ?
Cd1 O2 2.571(7) . ?
Na2 O3 2.348(5) 149 ?
Na2 O3 2.348(5) 151 ?
Na2 O3 2.348(5) 6 ?
Na2 O3 2.348(5) . ?
Na2 O4 2.429(13) 149 ?
Na2 O4 2.429(13) . ?
O1 C1 1.187(11) . ?
O2 C1 1.181(11) . ?
O3 C9 1.235(6) . ?
N1 C8 1.300(7) . ?
N1 C5 1.484(6) . ?
N1 H1 0.8700 . ?
N2 C8 1.332(5) . ?
N2 C8 1.332(7) 99 ?
N3 C8 1.343(5) . ?
N3 C9 1.361(7) . ?
N3 Cd1 2.277(4) 50_554 ?
C1 C2 1.519(9) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9400 . ?
C4 C5 1.3900 . ?
C4 H4 0.9400 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C9 N3 1.361(9) 99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N3 149.4(2) 11 28_554 ?
N3 Cd1 O1 90.3(2) 11 47_554 ?
N3 Cd1 O1 91.9(2) 28_554 47_554 ?
N3 Cd1 O1 91.9(2) 11 . ?
N3 Cd1 O1 90.3(2) 28_554 . ?
O1 Cd1 O1 171.9(5) 47_554 . ?
N3 Cd1 O2 114.3(2) 11 47_554 ?
N3 Cd1 O2 89.96(18) 28_554 47_554 ?
O1 Cd1 O2 50.1(3) 47_554 47_554 ?
O1 Cd1 O2 122.0(3) . 47_554 ?
N3 Cd1 O2 89.96(18) 11 . ?
N3 Cd1 O2 114.3(2) 28_554 . ?
O1 Cd1 O2 122.0(3) 47_554 . ?
O1 Cd1 O2 50.1(3) . . ?
O2 Cd1 O2 77.7(3) 47_554 . ?
O3 Na2 O3 176.1(2) 149 151 ?
O3 Na2 O3 90.068(7) 149 6 ?
O3 Na2 O3 90.068(7) 151 6 ?
O3 Na2 O3 90.068(7) 149 . ?
O3 Na2 O3 90.068(7) 151 . ?
O3 Na2 O3 176.1(2) 6 . ?
O3 Na2 O4 88.03(11) 149 149 ?
O3 Na2 O4 88.03(11) 151 149 ?
O3 Na2 O4 91.97(11) 6 149 ?
O3 Na2 O4 91.97(11) . 149 ?
O3 Na2 O4 91.97(11) 149 . ?
O3 Na2 O4 91.97(11) 151 . ?
O3 Na2 O4 88.03(11) 6 . ?
O3 Na2 O4 88.03(11) . . ?
O4 Na2 O4 180.0 149 . ?
C1 O1 Cd1 98.8(7) . . ?
C1 O2 Cd1 86.8(7) . . ?
C9 O3 Na2 133.3(4) . . ?
C8 N1 C5 124.0(5) . . ?
C8 N1 H1 118.0 . . ?
C5 N1 H1 118.0 . . ?
C8 N2 C8 115.5(5) . 99 ?
C8 N3 C9 118.1(5) . . ?
C8 N3 Cd1 133.3(3) . 50_554 ?
C9 N3 Cd1 107.9(3) . 50_554 ?
O2 C1 O1 123.5(9) . . ?
O2 C1 C2 118.0(9) . . ?
O1 C1 C2 118.1(10) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 122.2(6) . . ?
C7 C2 C1 117.7(6) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 N1 115.1(3) . . ?
C6 C5 N1 124.7(3) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N1 C8 N2 118.6(4) . . ?
N1 C8 N3 117.0(5) . . ?
N2 C8 N3 124.3(4) . . ?
O3 C9 N3 120.2(4) . 99 ?
O3 C9 N3 120.2(6) . . ?
N3 C9 N3 119.6(4) 99 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.952
_refine_diff_density_rms         0.119