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


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof. Quan-Guo Zhai'
_publ_contact_author_email       zhaiqg@snnu.edu.cn

_publ_section_title              
;
An unusual uninodal 10-connected
self-penetrating network built from sixteen-nuclear
hybrid cadmium clusters
;
loop_
_publ_author_name
Q.-G.Zhai
J.-P.Niu
S.Li
Yu.Jiang
M.Hu
S.Batten

# Attachment '- I_cif_R2.cif'

data_I
_database_code_depnum_ccdc_archive 'CCDC 750288'
#TrackingRef '- I_cif_R2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Cd8 F3 N35 S2'
_chemical_formula_sum            'C24 H22 Cd8 F3 N35 S2'
_chemical_formula_weight         1821.09

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/mnm
_symmetry_space_group_name_Hall  -P4n2n

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

_cell_length_a                   17.8722(8)
_cell_length_b                   17.8722(8)
_cell_length_c                   14.3521(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4584.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7004
_cell_measurement_theta_min      3.0585
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3416
_exptl_absorpt_coefficient_mu    3.807
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5164
_exptl_absorpt_correction_T_max  0.6580
_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  'SMART CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27955
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0606
_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       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2208
_reflns_number_gt                1630
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_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 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. To solve the disorder of
one triazole ligand located on the symmetry position (C7-N9-C8-N10-N9#1)
and the Cd4 and Cd4'disorder, the following restraints are used:
DFIX 1.32 N9 C7 C7 N9_$1 N9_$1 N10_$1 N10_$1 N10 N10 N9
SADI N9 N9_$1 C7 N10_$1 C7 N10
FLAT N9 C7 N9_$1 N10_$1 N10
SIMU 0.01 C8 C7 N10 N9
DELU 0.01 C8 C7 N10 N9
ISOR 0.02 C8 C7 N10 N9
Eadp Cd4 Cd4'
Exyz N10 C8
Eadp N10 C8
;

_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^)+(0.0331P)^2^+0.0000P] 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         2208
_refine_ls_number_parameters     187
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.096
_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 0.0000 0.0000 0.13005(8) 0.0201(3) Uani 1 4 d S . .
Cd2 Cd 0.32911(3) 0.15521(3) 0.13230(4) 0.02240(19) Uani 1 1 d . . .
Cd3 Cd 0.46095(5) 0.28826(5) 0.0000 0.0250(2) Uani 1 2 d S . .
Cd4 Cd 0.1722(14) -0.1722(14) 0.0000 0.0272(6) Uani 0.081(7) 4 d SP . .
Cd4' Cd 0.14457(13) -0.14457(13) 0.0000 0.0272(6) Uani 0.919(7) 4 d SP . .
S1 S 0.3703(2) 0.0432(2) 0.0000 0.0465(10) Uani 1 2 d S . .
F1 F 0.0611(3) -0.0611(3) 0.0000 0.025(2) Uani 1 4 d S . .
F2 F 0.3472(4) 0.2260(4) 0.0000 0.0336(18) Uani 1 2 d S . .
C1 C -0.1165(5) 0.0359(6) 0.3059(7) 0.047(3) Uani 1 1 d . . .
H1A H -0.1460 -0.0048 0.2892 0.056 Uiso 1 1 calc R . .
C2 C 0.1634(4) 0.0813(4) 0.1181(6) 0.026(2) Uani 1 1 d . . .
H2A H 0.1874 0.0351 0.1176 0.032 Uiso 1 1 calc R . .
C3 C 0.5649(5) 0.2143(5) 0.1719(6) 0.035(2) Uani 1 1 d . . .
H3A H 0.6064 0.2424 0.1542 0.042 Uiso 1 1 calc R . .
C4 C 0.2996(8) -0.0187(9) 0.0000 0.044(4) Uani 1 2 d S . .
C5 C 0.2379(6) -0.1554(5) -0.1893(7) 0.047(3) Uani 1 1 d . . .
H5A H 0.2673 -0.1147 -0.1724 0.056 Uiso 1 1 calc R . .
C6 C 0.4936(5) 0.1441(5) 0.2448(6) 0.030(2) Uani 1 1 d . . .
H6A H 0.4743 0.1122 0.2900 0.036 Uiso 1 1 calc R . .
C7 C 0.6037(6) 0.3963(6) 0.0000 0.047(4) Uani 1 4 d SDU . .
H7 H 0.5669 0.4331 0.0000 0.057 Uiso 1 4 calc SR A 1
C8 C 0.6539(6) 0.2963(6) 0.0000 0.080(3) Uani 0.50 2 d SPU B 1
H8 H 0.6614 0.2448 0.0000 0.097 Uiso 0.50 2 calc SPR B 1
N10 N 0.6539(6) 0.2963(6) 0.0000 0.080(3) Uani 0.50 2 d SPDU B 2
N1 N -0.0624(4) 0.0624(4) 0.2516(7) 0.032(3) Uani 1 2 d S . .
N2 N -0.1249(4) 0.0717(4) 0.3852(5) 0.037(2) Uani 1 1 d . . .
N3 N 0.0886(3) 0.0886(3) 0.1203(7) 0.024(2) Uani 1 2 d S . .
N4 N 0.2491(7) -0.0587(6) 0.0000 0.042(3) Uani 1 2 d S . .
N5 N 0.1998(4) 0.1458(4) 0.1167(5) 0.0262(17) Uani 1 1 d . . .
N6 N 0.4563(4) 0.1638(4) 0.1692(5) 0.0306(18) Uani 1 1 d . . .
N7 N 0.5036(4) 0.2105(4) 0.1215(5) 0.0341(19) Uani 1 1 d . . .
N8 N 0.5628(4) 0.1752(4) 0.2500(5) 0.0341(19) Uani 1 1 d . . .
N9 N 0.5871(6) 0.3323(6) 0.0000 0.075(3) Uani 1 2 d SDU B .
N11 N 0.1809(5) -0.1809(5) -0.1368(7) 0.038(3) Uani 1 2 d S . .
N12 N 0.2478(4) -0.1934(4) -0.2661(5) 0.037(2) Uani 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
Cd1 0.0211(4) 0.0211(4) 0.0181(6) 0.000 0.000 -0.0047(5)
Cd2 0.0215(4) 0.0253(4) 0.0204(4) 0.0021(3) -0.0006(3) -0.0006(3)
Cd3 0.0292(5) 0.0276(5) 0.0183(5) 0.000 0.000 0.0002(4)
Cd4 0.0302(9) 0.0302(9) 0.0210(7) 0.000 0.000 0.0009(10)
Cd4' 0.0302(9) 0.0302(9) 0.0210(7) 0.000 0.000 0.0009(10)
S1 0.056(3) 0.046(2) 0.038(2) 0.000 0.000 -0.0102(19)
F1 0.029(3) 0.029(3) 0.016(5) 0.000 0.000 0.004(4)
F2 0.040(4) 0.035(4) 0.025(4) 0.000 0.000 -0.005(3)
C1 0.047(6) 0.061(7) 0.032(6) -0.020(5) 0.014(5) -0.023(5)
C2 0.025(5) 0.020(5) 0.034(5) -0.002(4) 0.005(4) -0.001(4)
C3 0.031(5) 0.039(6) 0.035(6) 0.012(5) -0.007(5) -0.002(4)
C4 0.052(10) 0.062(10) 0.017(7) 0.000 0.000 0.005(8)
C5 0.051(7) 0.044(6) 0.045(7) -0.020(5) 0.008(6) -0.017(5)
C6 0.025(5) 0.034(5) 0.032(5) 0.003(4) -0.008(4) 0.007(4)
C7 0.058(5) 0.058(5) 0.026(7) 0.000 0.000 -0.027(6)
C8 0.089(6) 0.085(6) 0.067(6) 0.000 0.000 0.012(5)
N10 0.089(6) 0.085(6) 0.067(6) 0.000 0.000 0.012(5)
N1 0.031(4) 0.031(4) 0.032(6) -0.009(4) 0.009(4) -0.002(5)
N2 0.037(5) 0.045(5) 0.028(4) -0.009(4) 0.010(4) -0.005(3)
N3 0.021(3) 0.021(3) 0.028(6) 0.002(3) 0.002(3) -0.003(4)
N4 0.051(8) 0.028(6) 0.047(8) 0.000 0.000 -0.028(6)
N5 0.019(4) 0.030(4) 0.030(4) -0.003(3) 0.003(3) 0.000(3)
N6 0.025(4) 0.039(5) 0.027(4) 0.006(4) -0.001(4) 0.000(3)
N7 0.033(5) 0.042(5) 0.027(4) 0.004(4) -0.005(4) 0.004(4)
N8 0.038(5) 0.029(4) 0.036(5) 0.007(4) -0.009(4) -0.005(4)
N9 0.089(6) 0.074(6) 0.063(6) 0.000 0.000 0.013(6)
N11 0.042(4) 0.042(4) 0.030(6) -0.013(4) 0.013(4) -0.016(5)
N12 0.033(5) 0.043(5) 0.036(5) -0.009(4) 0.010(4) -0.004(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
Cd1 N3 2.245(9) . ?
Cd1 N3 2.245(9) 2 ?
Cd1 N1 2.353(10) . ?
Cd1 N1 2.353(10) 2 ?
Cd1 F1 2.423(6) 9 ?
Cd1 F1 2.423(6) . ?
Cd2 N12 2.301(7) 4 ?
Cd2 F2 2.304(4) . ?
Cd2 N5 2.328(6) . ?
Cd2 N6 2.339(7) . ?
Cd2 N8 2.364(7) 12_656 ?
Cd2 S1 2.855(3) . ?
Cd3 F2 2.318(7) . ?
Cd3 N2 2.337(7) 3_554 ?
Cd3 N2 2.337(7) 12_666 ?
Cd3 N7 2.357(7) 10 ?
Cd3 N7 2.357(7) . ?
Cd3 N9 2.388(9) . ?
Cd4 Cd4' 0.70(3) . ?
Cd4 N11 1.976(11) . ?
Cd4 N11 1.976(11) 10 ?
Cd4 N4 2.450(12) 15 ?
Cd4 N4 2.450(12) . ?
Cd4' F1 2.109(9) . ?
Cd4' N11 2.168(10) . ?
Cd4' N11 2.168(10) 10 ?
Cd4' N4 2.417(10) 15 ?
Cd4' N4 2.417(10) . ?
S1 C4 1.678(16) . ?
S1 Cd2 2.855(3) 10 ?
F1 Cd1 2.423(6) 9 ?
F2 Cd2 2.304(4) 10 ?
C1 N2 1.314(11) . ?
C1 N1 1.329(11) . ?
C1 C1 2.037(19) 15 ?
C1 H1A 0.9300 . ?
C2 N5 1.324(10) . ?
C2 N3 1.343(9) . ?
C2 H2A 0.9300 . ?
C3 N7 1.315(10) . ?
C3 N8 1.322(11) . ?
C3 H3A 0.9300 . ?
C4 N4 1.152(16) . ?
C5 N12 1.307(11) . ?
C5 N11 1.345(11) . ?
C5 H5A 0.9300 . ?
C6 N6 1.321(11) . ?
C6 N8 1.357(11) . ?
C6 H6A 0.9300 . ?
C7 N9 1.182(11) . ?
C7 N9 1.182(11) 15_665 ?
C7 C8 2.000(15) 15_665 ?
C7 C8 2.000(15) . ?
C7 H7 0.9300 . ?
C8 C8 1.259(17) 15_665 ?
C8 N9 1.356(12) . ?
C8 H8 0.9300 . ?
N1 C1 1.329(11) 15 ?
N2 N2 1.345(14) 15 ?
N2 Cd3 2.337(7) 11_566 ?
N3 C2 1.343(9) 16 ?
N5 N5 1.365(13) 16 ?
N6 N7 1.371(9) . ?
N8 Cd2 2.364(7) 11_666 ?
N11 C5 1.345(11) 15 ?
N12 N12 1.376(14) 15 ?
N12 Cd2 2.301(7) 3_544 ?

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 172.9(5) . 2 ?
N3 Cd1 N1 92.65(19) . . ?
N3 Cd1 N1 92.65(19) 2 . ?
N3 Cd1 N1 92.65(19) . 2 ?
N3 Cd1 N1 92.65(19) 2 2 ?
N1 Cd1 N1 84.3(5) . 2 ?
N3 Cd1 F1 87.25(19) . 9 ?
N3 Cd1 F1 87.25(19) 2 9 ?
N1 Cd1 F1 98.3(3) . 9 ?
N1 Cd1 F1 177.5(3) 2 9 ?
N3 Cd1 F1 87.25(19) . . ?
N3 Cd1 F1 87.25(19) 2 . ?
N1 Cd1 F1 177.5(3) . . ?
N1 Cd1 F1 98.3(3) 2 . ?
F1 Cd1 F1 79.2(3) 9 . ?
N12 Cd2 F2 97.7(2) 4 . ?
N12 Cd2 N5 86.7(2) 4 . ?
F2 Cd2 N5 95.7(2) . . ?
N12 Cd2 N6 88.7(3) 4 . ?
F2 Cd2 N6 90.8(2) . . ?
N5 Cd2 N6 172.5(2) . . ?
N12 Cd2 N8 93.9(3) 4 12_656 ?
F2 Cd2 N8 167.7(2) . 12_656 ?
N5 Cd2 N8 89.2(2) . 12_656 ?
N6 Cd2 N8 85.2(2) . 12_656 ?
N12 Cd2 S1 174.1(2) 4 . ?
F2 Cd2 S1 78.49(16) . . ?
N5 Cd2 S1 98.11(18) . . ?
N6 Cd2 S1 86.9(2) . . ?
N8 Cd2 S1 89.6(2) 12_656 . ?
F2 Cd3 N2 95.8(2) . 3_554 ?
F2 Cd3 N2 95.8(2) . 12_666 ?
N2 Cd3 N2 89.6(4) 3_554 12_666 ?
F2 Cd3 N7 90.0(2) . 10 ?
N2 Cd3 N7 87.2(3) 3_554 10 ?
N2 Cd3 N7 173.6(3) 12_666 10 ?
F2 Cd3 N7 90.0(2) . . ?
N2 Cd3 N7 173.6(3) 3_554 . ?
N2 Cd3 N7 87.2(3) 12_666 . ?
N7 Cd3 N7 95.5(4) 10 . ?
F2 Cd3 N9 170.5(3) . . ?
N2 Cd3 N9 90.9(3) 3_554 . ?
N2 Cd3 N9 90.9(3) 12_666 . ?
N7 Cd3 N9 83.6(3) 10 . ?
N7 Cd3 N9 83.6(3) . . ?
Cd4' Cd4 N11 96.4(11) . . ?
Cd4' Cd4 N11 96.4(11) . 10 ?
N11 Cd4 N11 167(2) . 10 ?
Cd4' Cd4 N4 79.1(8) . 15 ?
N11 Cd4 N4 91.20(13) . 15 ?
N11 Cd4 N4 91.20(13) 10 15 ?
Cd4' Cd4 N4 79.1(8) . . ?
N11 Cd4 N4 91.20(13) . . ?
N11 Cd4 N4 91.20(13) 10 . ?
N4 Cd4 N4 158.2(17) 15 . ?
Cd4 Cd4' F1 180(3) . . ?
Cd4 Cd4' N11 65.0(3) . . ?
F1 Cd4' N11 115.0(3) . . ?
Cd4 Cd4' N11 65.0(3) . 10 ?
F1 Cd4' N11 115.1(3) . 10 ?
N11 Cd4' N11 129.9(6) . 10 ?
Cd4 Cd4' N4 84.4(3) . 15 ?
F1 Cd4' N4 95.6(3) . 15 ?
N11 Cd4' N4 87.63(13) . 15 ?
N11 Cd4' N4 87.63(13) 10 15 ?
Cd4 Cd4' N4 84.4(3) . . ?
F1 Cd4' N4 95.6(3) . . ?
N11 Cd4' N4 87.63(13) . . ?
N11 Cd4' N4 87.63(13) 10 . ?
N4 Cd4' N4 168.8(6) 15 . ?
C4 S1 Cd2 105.5(4) . 10 ?
C4 S1 Cd2 105.5(4) . . ?
Cd2 S1 Cd2 83.36(11) 10 . ?
Cd4' F1 Cd1 129.62(16) . 9 ?
Cd4' F1 Cd1 129.62(16) . . ?
Cd1 F1 Cd1 100.8(3) 9 . ?
Cd2 F2 Cd2 111.0(3) 10 . ?
Cd2 F2 Cd3 112.75(19) 10 . ?
Cd2 F2 Cd3 112.75(19) . . ?
N2 C1 N1 114.6(9) . . ?
N2 C1 C1 74.7(5) . 15 ?
N1 C1 C1 39.9(5) . 15 ?
N2 C1 H1A 122.7 . . ?
N1 C1 H1A 122.7 . . ?
C1 C1 H1A 162.5 15 . ?
N5 C2 N3 113.8(7) . . ?
N5 C2 H2A 123.1 . . ?
N3 C2 H2A 123.1 . . ?
N7 C3 N8 114.5(8) . . ?
N7 C3 H3A 122.8 . . ?
N8 C3 H3A 122.8 . . ?
N4 C4 S1 177.2(14) . . ?
N12 C5 N11 113.5(9) . . ?
N12 C5 H5A 123.2 . . ?
N11 C5 H5A 123.2 . . ?
N6 C6 N8 113.3(8) . . ?
N6 C6 H6A 123.3 . . ?
N8 C6 H6A 123.3 . . ?
N9 C7 N9 119.1(13) . 15_665 ?
N9 C7 C8 77.9(8) . 15_665 ?
N9 C7 C8 41.2(6) 15_665 15_665 ?
N9 C7 C8 41.2(6) . . ?
N9 C7 C8 77.9(8) 15_665 . ?
C8 C7 C8 36.7(6) 15_665 . ?
N9 C7 H7 120.5 . . ?
N9 C7 H7 120.5 15_665 . ?
C8 C7 H7 161.7 15_665 . ?
C8 C7 H7 161.7 . . ?
C8 C8 N9 106.7(5) 15_665 . ?
C8 C8 C7 71.7(3) 15_665 . ?
N9 C8 C7 35.0(3) . . ?
C8 C8 H8 126.7 15_665 . ?
N9 C8 H8 126.7 . . ?
C7 C8 H8 161.7 . . ?
C1 N1 C1 100.1(11) 15 . ?
C1 N1 Cd1 127.6(6) 15 . ?
C1 N1 Cd1 127.6(6) . . ?
C1 N2 N2 105.3(5) . 15 ?
C1 N2 Cd3 124.4(6) . 11_566 ?
N2 N2 Cd3 130.24(17) 15 11_566 ?
C2 N3 C2 101.2(9) 16 . ?
C2 N3 Cd1 129.4(4) 16 . ?
C2 N3 Cd1 129.4(4) . . ?
C4 N4 Cd4' 179.0(12) . . ?
C4 N4 Cd4 162.5(14) . . ?
Cd4' N4 Cd4 16.5(7) . . ?
C2 N5 N5 105.6(5) . 16 ?
C2 N5 Cd2 123.3(5) . . ?
N5 N5 Cd2 130.61(16) 16 . ?
C6 N6 N7 105.1(7) . . ?
C6 N6 Cd2 131.2(6) . . ?
N7 N6 Cd2 121.8(5) . . ?
C3 N7 N6 105.7(7) . . ?
C3 N7 Cd3 130.2(6) . . ?
N6 N7 Cd3 121.9(5) . . ?
C3 N8 C6 101.3(8) . . ?
C3 N8 Cd2 127.0(6) . 11_666 ?
C6 N8 Cd2 131.5(6) . 11_666 ?
C7 N9 C8 103.8(7) . . ?
C7 N9 Cd3 123.8(8) . . ?
C8 N9 Cd3 132.4(6) . . ?
C5 N11 C5 101.5(11) 15 . ?
C5 N11 Cd4 126.1(7) 15 . ?
C5 N11 Cd4 126.1(7) . . ?
C5 N11 Cd4' 129.2(5) 15 . ?
C5 N11 Cd4' 129.2(5) . . ?
Cd4 N11 Cd4' 18.7(9) . . ?
C5 N12 N12 105.7(5) . 15 ?
C5 N12 Cd2 123.1(6) . 3_544 ?
N12 N12 Cd2 131.02(18) 15 3_544 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.514
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.183