# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global

# SUBMISSION DETAILS
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_contact_author_name        'Guang-Shan Zhu'
_publ_contact_author_address     
;
State Key Laboratory of Inorganic Synthesis and Preparative Chemistry,
College of Chemistry,
Jilin University, Changchun 130012, China
;

_publ_contact_author_email       zhugs@mail.jlu.edu.cn
_publ_author_name                'Guang-Shan Zhu'

# Name of the person sending the e-mail 'Guang-Shan Zhu'
# Email address of the person sending the e-mail 'zhugs@mail.jlu.edu.cn'
# Name of the University 'Jilin University'
#Journal the manuscript will be submitted to 'Chemical Communications.'

data_JUC-110
_database_code_depnum_ccdc_archive 'CCDC 854096'
#TrackingRef '- JUC-110 new.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H28 Cd N6 O10'
_chemical_formula_sum            'C14 H28 Cd N6 O10'
_chemical_formula_weight         552.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cd Cd -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4 21 2'
_chemical_absolute_configuration unk

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

_cell_length_a                   16.3498(3)
_cell_length_b                   16.3498(3)
_cell_length_c                   16.8924(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4515.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       bolck
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_T_max  0.8208
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
;
SQUEEZE RESULTS (APPEND TO CIF)
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 0.000 0.000 -0.008 338 92 ' '
2 0.000 0.500 0.748 520 148 ' '
3 0.500 1.000 0.153 520 148 ' '
4 0.500 0.500 0.347 338 92 ' '
;
_platon_squeeze_details          
;
SQUEEZE was applied to the structures in order to remove diffuse
electron density associated with badly disordered six guest water molecules.
;

_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 6.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            28701
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         28.46
_reflns_number_total             5706
_reflns_number_gt                4712
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker 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.
;

_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^)+(0.0390P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_number_reflns         5706
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
C1 C 1.1504(2) 0.7581(3) 0.15299(19) 0.0475(10) Uani 1 1 d . . .
H1 H 1.1957 0.7543 0.1860 0.057 Uiso 1 1 calc R . .
C2 C 1.0251(2) 0.7684(3) 0.1134(2) 0.0535(11) Uani 1 1 d . . .
C3 C 0.9355(2) 0.7770(4) 0.1091(3) 0.0684(17) Uani 1 1 d . . .
H3A H 0.9201 0.8333 0.1192 0.082 Uiso 1 1 calc R . .
H3B H 0.9099 0.7428 0.1490 0.082 Uiso 1 1 calc R . .
C4 C 0.9160(2) 0.7655(3) -0.1143(2) 0.0476(11) Uani 1 1 d . . .
C5 C 0.9560(2) 0.7863(3) -0.03408(19) 0.0427(9) Uani 1 1 d . . .
H5 H 0.9541 0.8459 -0.0284 0.051 Uiso 1 1 calc R . .
C6 C 1.0458(2) 0.7619(3) -0.0327(2) 0.0541(12) Uani 1 1 d . . .
H6A H 1.0523 0.7072 -0.0542 0.065 Uiso 1 1 calc R . .
H6B H 1.0776 0.7994 -0.0648 0.065 Uiso 1 1 calc R . .
C7 C 1.0750(2) 0.7641(3) 0.0506(2) 0.0438(10) Uani 1 1 d . . .
C8 C 0.2631(2) 0.1753(2) 0.34963(19) 0.0403(8) Uani 1 1 d . . .
H8 H 0.2688 0.2205 0.3166 0.048 Uiso 1 1 calc R . .
C9 C 0.2571(2) 0.0992(2) 0.45184(18) 0.0318(8) Uani 1 1 d . . .
C10 C 0.2569(3) 0.0699(2) 0.5352(2) 0.0433(10) Uani 1 1 d . . .
H10A H 0.2065 0.0858 0.5613 0.052 Uiso 1 1 calc R . .
H10B H 0.3025 0.0934 0.5641 0.052 Uiso 1 1 calc R . .
C11 C 0.2515(3) -0.0634(2) 0.6149(2) 0.0434(10) Uani 1 1 d . . .
C12 C 0.2645(2) -0.02462(19) 0.53265(18) 0.0334(7) Uani 1 1 d . . .
H12 H 0.3207 -0.0372 0.5166 0.040 Uiso 1 1 calc R . .
C14 C 0.2274(3) -0.0394(2) 0.3923(2) 0.0524(12) Uani 1 1 d . . .
H14A H 0.1811 -0.0531 0.3589 0.063 Uiso 1 1 calc R . .
H14B H 0.2749 -0.0690 0.3731 0.063 Uiso 1 1 calc R . .
C15 C 0.2431(3) 0.0503(2) 0.3893(2) 0.0419(9) Uani 1 1 d . . .
Cd1 Cd 0.766782(11) 0.766782(11) 0.0000 0.02748(7) Uani 1 2 d S . .
Cd2 Cd 0.206415(12) -0.206415(12) 0.5000 0.02737(8) Uani 1 2 d S . .
N1 N 1.07463(18) 0.7651(3) 0.17913(17) 0.0560(10) Uani 1 1 d . . .
H1A H 1.0592 0.7672 0.2278 0.067 Uiso 1 1 calc R . .
N2 N 1.15494(17) 0.7569(2) 0.07518(15) 0.0394(7) Uani 1 1 d . . .
N3 N 0.90754(17) 0.7523(2) 0.02974(16) 0.0460(8) Uani 1 1 d . . .
H3 H 0.9097 0.6894 0.0159 0.055 Uiso 1 1 d R . .
N4 N 0.2475(2) 0.09951(17) 0.32367(16) 0.0470(8) Uani 1 1 d . . .
H4 H 0.2415 0.0846 0.2752 0.056 Uiso 1 1 calc R . .
N5 N 0.26944(18) 0.17848(16) 0.42731(14) 0.0326(6) Uani 1 1 d . . .
N6 N 0.21025(19) -0.06281(17) 0.47421(15) 0.0369(7) Uani 1 1 d . . .
H6 H 0.1591 -0.0511 0.4988 0.044 Uiso 1 1 d R . .
O2 O 0.95971(17) 0.7752(3) -0.17357(15) 0.0855(13) Uani 1 1 d . . .
O3 O 0.2607(3) -0.01900(18) 0.67268(15) 0.0867(14) Uani 1 1 d . . .
O4 O 0.23254(19) -0.13693(14) 0.61815(13) 0.0501(7) Uani 1 1 d . . .
O7 O 0.84292(14) 0.74444(18) -0.11616(14) 0.0475(7) 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
C1 0.0324(19) 0.088(3) 0.0222(16) 0.0007(18) -0.0042(14) 0.005(2)
C2 0.0312(19) 0.109(4) 0.0207(16) -0.0001(19) -0.0013(14) 0.006(2)
C3 0.031(2) 0.143(5) 0.031(2) -0.005(3) -0.0040(18) 0.007(3)
C4 0.030(2) 0.093(3) 0.0198(17) -0.0035(19) -0.0026(14) 0.010(2)
C5 0.0251(18) 0.080(3) 0.0231(16) 0.0040(17) 0.0055(13) -0.0011(18)
C6 0.030(2) 0.111(4) 0.0213(17) 0.000(2) -0.0007(15) 0.011(2)
C7 0.0269(19) 0.084(3) 0.0208(17) -0.0012(18) -0.0002(14) 0.006(2)
C8 0.064(2) 0.0318(18) 0.0245(16) 0.0058(13) 0.0055(15) -0.0034(17)
C9 0.047(2) 0.0278(18) 0.0208(16) 0.0027(13) 0.0015(14) -0.0052(17)
C10 0.082(3) 0.0288(19) 0.0197(16) -0.0026(14) -0.0042(18) -0.018(2)
C11 0.069(3) 0.038(2) 0.0228(18) 0.0027(15) -0.0056(17) -0.003(2)
C12 0.056(2) 0.0250(16) 0.0191(13) 0.0004(12) -0.0068(14) -0.0093(15)
C14 0.105(4) 0.034(2) 0.0184(17) 0.0002(14) 0.002(2) -0.010(2)
C15 0.073(3) 0.0292(17) 0.0237(17) 0.0002(13) -0.0012(16) -0.0112(17)
Cd1 0.02973(10) 0.02973(10) 0.02299(13) 0.00083(13) -0.00083(13) -0.00142(10)
Cd2 0.03027(10) 0.03027(10) 0.02157(13) 0.00118(15) 0.00118(15) -0.00187(10)
N1 0.0304(16) 0.119(3) 0.0186(14) -0.0016(17) -0.0018(12) 0.0055(18)
N2 0.0312(15) 0.064(2) 0.0228(13) 0.0007(13) -0.0014(11) 0.0077(14)
N3 0.0283(15) 0.089(3) 0.0202(12) 0.0014(15) -0.0009(11) 0.0074(17)
N4 0.092(3) 0.0324(16) 0.0164(13) 0.0002(11) -0.0011(14) -0.0107(17)
N5 0.0492(18) 0.0254(14) 0.0231(13) 0.0001(10) 0.0016(11) 0.0008(12)
N6 0.0546(18) 0.0353(15) 0.0208(13) 0.0021(11) -0.0014(11) -0.0031(14)
O2 0.0415(17) 0.198(4) 0.0174(13) 0.0005(18) -0.0023(11) -0.018(2)
O3 0.200(4) 0.0406(16) 0.0197(13) 0.0010(12) -0.0140(17) -0.031(2)
O4 0.100(2) 0.0273(13) 0.0229(12) 0.0024(10) -0.0013(13) -0.0108(13)
O7 0.0344(14) 0.0814(19) 0.0268(12) -0.0126(13) -0.0005(10) -0.0021(13)

_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
C1 N2 1.317(4) . ?
C1 N1 1.320(5) . ?
C1 H1 0.9300 . ?
C2 C7 1.340(5) . ?
C2 N1 1.375(4) . ?
C2 C3 1.474(5) . ?
C3 N3 1.473(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.239(5) . ?
C4 O7 1.244(5) . ?
C4 C5 1.543(5) . ?
C5 N3 1.449(4) . ?
C5 C6 1.522(5) . ?
C5 H5 0.9800 . ?
C6 C7 1.486(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.377(4) . ?
C8 N5 1.317(4) . ?
C8 N4 1.339(4) . ?
C8 H8 0.9300 . ?
C9 C15 1.345(5) . ?
C9 N5 1.376(4) . ?
C9 C10 1.488(4) . ?
C10 C12 1.552(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O3 1.226(4) . ?
C11 O4 1.243(5) . ?
C11 C12 1.542(5) . ?
C12 N6 1.466(4) . ?
C12 H12 0.9800 . ?
C14 N6 1.462(4) . ?
C14 C15 1.490(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N4 1.372(4) . ?
Cd1 N2 2.260(3) 2_645 ?
Cd1 N2 2.260(3) 5_465 ?
Cd1 O7 2.352(2) . ?
Cd1 O7 2.352(2) 6 ?
Cd1 N3 2.368(3) . ?
Cd1 N3 2.368(3) 6 ?
Cd2 N5 2.281(2) 2_545 ?
Cd2 N5 2.282(2) 7_546 ?
Cd2 O4 2.336(2) 8_556 ?
Cd2 O4 2.336(2) . ?
Cd2 N6 2.389(3) . ?
Cd2 N6 2.389(3) 8_556 ?
N1 H1A 0.8600 . ?
N2 Cd1 2.259(3) 4_565 ?
N3 H3 1.0544 . ?
N4 H4 0.8600 . ?
N5 Cd2 2.282(2) 4 ?
N6 H6 0.9527 . ?

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 C1 N1 112.9(3) . . ?
N2 C1 H1 123.6 . . ?
N1 C1 H1 123.6 . . ?
C7 C2 N1 106.2(3) . . ?
C7 C2 C3 124.8(4) . . ?
N1 C2 C3 128.9(3) . . ?
C2 C3 N3 109.1(4) . . ?
C2 C3 H3A 109.9 . . ?
N3 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
N3 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 O7 124.7(3) . . ?
O2 C4 C5 115.9(3) . . ?
O7 C4 C5 119.3(3) . . ?
N3 C5 C6 114.5(3) . . ?
N3 C5 C4 109.7(3) . . ?
C6 C5 C4 111.3(3) . . ?
N3 C5 H5 107.0 . . ?
C6 C5 H5 107.0 . . ?
C4 C5 H5 107.0 . . ?
C7 C6 C5 108.5(3) . . ?
C7 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C2 C7 N2 110.1(3) . . ?
C2 C7 C6 123.8(3) . . ?
N2 C7 C6 126.0(3) . . ?
N5 C8 N4 112.2(3) . . ?
N5 C8 H8 123.9 . . ?
N4 C8 H8 123.9 . . ?
C15 C9 N5 110.4(3) . . ?
C15 C9 C10 123.5(3) . . ?
N5 C9 C10 126.1(3) . . ?
C9 C10 C12 107.1(3) . . ?
C9 C10 H10A 110.3 . . ?
C12 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
C12 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
O3 C11 O4 124.6(4) . . ?
O3 C11 C12 117.2(3) . . ?
O4 C11 C12 118.2(3) . . ?
N6 C12 C11 110.4(3) . . ?
N6 C12 C10 113.3(3) . . ?
C11 C12 C10 111.9(3) . . ?
N6 C12 H12 107.0 . . ?
C11 C12 H12 107.0 . . ?
C10 C12 H12 107.0 . . ?
N6 C14 C15 108.9(3) . . ?
N6 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N6 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C9 C15 N4 106.1(3) . . ?
C9 C15 C14 126.0(3) . . ?
N4 C15 C14 127.9(3) . . ?
N2 Cd1 N2 92.23(15) 2_645 5_465 ?
N2 Cd1 O7 115.71(10) 2_645 . ?
N2 Cd1 O7 86.15(9) 5_465 . ?
N2 Cd1 O7 86.15(9) 2_645 6 ?
N2 Cd1 O7 115.70(10) 5_465 6 ?
O7 Cd1 O7 149.34(13) . 6 ?
N2 Cd1 N3 88.05(12) 2_645 . ?
N2 Cd1 N3 152.71(11) 5_465 . ?
O7 Cd1 N3 69.33(9) . . ?
O7 Cd1 N3 91.55(11) 6 . ?
N2 Cd1 N3 152.71(11) 2_645 6 ?
N2 Cd1 N3 88.05(12) 5_465 6 ?
O7 Cd1 N3 91.55(11) . 6 ?
O7 Cd1 N3 69.33(9) 6 6 ?
N3 Cd1 N3 103.89(19) . 6 ?
N5 Cd2 N5 90.24(14) 2_545 7_546 ?
N5 Cd2 O4 84.82(8) 2_545 8_556 ?
N5 Cd2 O4 113.15(10) 7_546 8_556 ?
N5 Cd2 O4 113.15(10) 2_545 . ?
N5 Cd2 O4 84.82(8) 7_546 . ?
O4 Cd2 O4 155.21(14) 8_556 . ?
N5 Cd2 N6 92.88(10) 2_545 . ?
N5 Cd2 N6 154.74(9) 7_546 . ?
O4 Cd2 N6 92.10(10) 8_556 . ?
O4 Cd2 N6 70.91(8) . . ?
N5 Cd2 N6 154.74(9) 2_545 8_556 ?
N5 Cd2 N6 92.88(10) 7_546 8_556 ?
O4 Cd2 N6 70.91(8) 8_556 8_556 ?
O4 Cd2 N6 92.10(10) . 8_556 ?
N6 Cd2 N6 94.87(15) . 8_556 ?
C1 N1 C2 106.6(3) . . ?
C1 N1 H1A 126.7 . . ?
C2 N1 H1A 126.7 . . ?
C1 N2 C7 104.2(3) . . ?
C1 N2 Cd1 127.6(2) . 4_565 ?
C7 N2 Cd1 127.9(2) . 4_565 ?
C5 N3 C3 113.7(3) . . ?
C5 N3 Cd1 109.6(2) . . ?
C3 N3 Cd1 117.9(2) . . ?
C5 N3 H3 101.0 . . ?
C3 N3 H3 117.3 . . ?
Cd1 N3 H3 94.8 . . ?
C8 N4 C15 106.8(3) . . ?
C8 N4 H4 126.6 . . ?
C15 N4 H4 126.6 . . ?
C8 N5 C9 104.6(3) . . ?
C8 N5 Cd2 125.6(2) . 4 ?
C9 N5 Cd2 129.8(2) . 4 ?
C14 N6 C12 114.2(3) . . ?
C14 N6 Cd2 115.8(2) . . ?
C12 N6 Cd2 108.16(19) . . ?
C14 N6 H6 121.9 . . ?
C12 N6 H6 98.7 . . ?
Cd2 N6 H6 95.4 . . ?
C11 O4 Cd2 118.6(2) . . ?
C4 O7 Cd1 116.4(2) . . ?

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
C7 C2 C3 N3 19.1(8) . . . . ?
N1 C2 C3 N3 -162.5(5) . . . . ?
O2 C4 C5 N3 -164.9(4) . . . . ?
O7 C4 C5 N3 18.6(6) . . . . ?
O2 C4 C5 C6 -37.0(6) . . . . ?
O7 C4 C5 C6 146.4(5) . . . . ?
N3 C5 C6 C7 -41.0(6) . . . . ?
C4 C5 C6 C7 -166.2(4) . . . . ?
N1 C2 C7 N2 0.9(6) . . . . ?
C3 C2 C7 N2 179.6(5) . . . . ?
N1 C2 C7 C6 177.0(5) . . . . ?
C3 C2 C7 C6 -4.3(9) . . . . ?
C5 C6 C7 C2 13.9(8) . . . . ?
C5 C6 C7 N2 -170.6(4) . . . . ?
C15 C9 C10 C12 16.7(6) . . . . ?
N5 C9 C10 C12 -164.9(4) . . . . ?
O3 C11 C12 N6 -147.6(4) . . . . ?
O4 C11 C12 N6 32.5(5) . . . . ?
O3 C11 C12 C10 -20.4(6) . . . . ?
O4 C11 C12 C10 159.6(4) . . . . ?
C9 C10 C12 N6 -45.6(5) . . . . ?
C9 C10 C12 C11 -171.1(3) . . . . ?
N5 C9 C15 N4 0.7(5) . . . . ?
C10 C9 C15 N4 179.3(4) . . . . ?
N5 C9 C15 C14 179.8(4) . . . . ?
C10 C9 C15 C14 -1.6(7) . . . . ?
N6 C14 C15 C9 13.4(7) . . . . ?
N6 C14 C15 N4 -167.7(4) . . . . ?
N2 C1 N1 C2 0.3(6) . . . . ?
C7 C2 N1 C1 -0.7(6) . . . . ?
C3 C2 N1 C1 -179.4(6) . . . . ?
N1 C1 N2 C7 0.3(6) . . . . ?
N1 C1 N2 Cd1 -173.3(3) . . . 4_565 ?
C2 C7 N2 C1 -0.7(5) . . . . ?
C6 C7 N2 C1 -176.7(5) . . . . ?
C2 C7 N2 Cd1 172.8(3) . . . 4_565 ?
C6 C7 N2 Cd1 -3.2(7) . . . 4_565 ?
C6 C5 N3 C3 60.7(5) . . . . ?
C4 C5 N3 C3 -173.3(3) . . . . ?
C6 C5 N3 Cd1 -165.1(3) . . . . ?
C4 C5 N3 Cd1 -39.1(4) . . . . ?
C2 C3 N3 C5 -45.9(6) . . . . ?
C2 C3 N3 Cd1 -176.1(3) . . . . ?
N2 Cd1 N3 C5 152.3(3) 2_645 . . . ?
N2 Cd1 N3 C5 61.3(4) 5_465 . . . ?
O7 Cd1 N3 C5 33.9(3) . . . . ?
O7 Cd1 N3 C5 -121.6(3) 6 . . . ?
N3 Cd1 N3 C5 -52.5(2) 6 . . . ?
N2 Cd1 N3 C3 -75.6(4) 2_645 . . . ?
N2 Cd1 N3 C3 -166.6(3) 5_465 . . . ?
O7 Cd1 N3 C3 166.0(4) . . . . ?
O7 Cd1 N3 C3 10.5(4) 6 . . . ?
N3 Cd1 N3 C3 79.6(4) 6 . . . ?
N5 C8 N4 C15 0.3(5) . . . . ?
C9 C15 N4 C8 -0.6(5) . . . . ?
C14 C15 N4 C8 -179.7(5) . . . . ?
N4 C8 N5 C9 0.1(5) . . . . ?
N4 C8 N5 Cd2 -179.0(2) . . . 4 ?
C15 C9 N5 C8 -0.5(5) . . . . ?
C10 C9 N5 C8 -179.1(4) . . . . ?
C15 C9 N5 Cd2 178.6(3) . . . 4 ?
C10 C9 N5 Cd2 0.0(6) . . . 4 ?
C15 C14 N6 C12 -42.9(5) . . . . ?
C15 C14 N6 Cd2 -169.5(3) . . . . ?
C11 C12 N6 C14 -170.6(3) . . . . ?
C10 C12 N6 C14 63.0(4) . . . . ?
C11 C12 N6 Cd2 -40.2(3) . . . . ?
C10 C12 N6 Cd2 -166.6(3) . . . . ?
N5 Cd2 N6 C14 44.3(3) 2_545 . . . ?
N5 Cd2 N6 C14 141.0(3) 7_546 . . . ?
O4 Cd2 N6 C14 -40.6(3) 8_556 . . . ?
O4 Cd2 N6 C14 157.8(3) . . . . ?
N6 Cd2 N6 C14 -111.6(3) 8_556 . . . ?
N5 Cd2 N6 C12 -85.3(2) 2_545 . . . ?
N5 Cd2 N6 C12 11.4(4) 7_546 . . . ?
O4 Cd2 N6 C12 -170.2(2) 8_556 . . . ?
O4 Cd2 N6 C12 28.3(2) . . . . ?
N6 Cd2 N6 C12 118.8(2) 8_556 . . . ?
O3 C11 O4 Cd2 174.4(4) . . . . ?
C12 C11 O4 Cd2 -5.7(5) . . . . ?
N5 Cd2 O4 C11 72.0(3) 2_545 . . . ?
N5 Cd2 O4 C11 160.0(3) 7_546 . . . ?
O4 Cd2 O4 C11 -61.8(3) 8_556 . . . ?
N6 Cd2 O4 C11 -12.8(3) . . . . ?
N6 Cd2 O4 C11 -107.3(3) 8_556 . . . ?
O2 C4 O7 Cd1 -163.2(4) . . . . ?
C5 C4 O7 Cd1 13.0(6) . . . . ?
N2 Cd1 O7 C4 -103.0(4) 2_645 . . . ?
N2 Cd1 O7 C4 166.4(4) 5_465 . . . ?
O7 Cd1 O7 C4 28.8(3) 6 . . . ?
N3 Cd1 O7 C4 -25.8(3) . . . . ?
N3 Cd1 O7 C4 78.5(4) 6 . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.46
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.069