# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Peng Cheng'
_publ_contact_author_address     
;
Department of Chemistry
Nankai University
Tianjin
300071
People's Republic of China.
;

_publ_contact_author_email       pcheng@nankai.edu.cn

_publ_section_title              
;
A novel 3D porous metal Corganic framework based on
trinuclear cadmium clusters as a promising luminescent
material exhibiting tunable emissions between
UV and visible wavelengths
;
loop_
_publ_author_name
'Yong-Quan Huang'
'Bin Ding'
'Hai-Bin Song'
'Bin Zhao'
'Peng Ren'
;
Peng Cheng
;
'Hong-Gen Wang'
'Dai-Zheng Liao'
'Shi-Ping Yan'

data_cavity
_database_code_depnum_ccdc_archive 'CCDC 614743'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H71 B2 Cd3 F14 N42 O15.50 Si'
_chemical_formula_weight         2209.44

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   20.1077(11)
_cell_length_b                   20.1077(11)
_cell_length_c                   20.234(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7085.1(9)
_cell_formula_units_Z            3
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      3
_cell_measurement_theta_max      23

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3321
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.865915
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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 SMART 1000'
_diffrn_measurement_method       '/w and /f scans'
_diffrn_detector_area_resol_mean 6.91
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            13502
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         26.40
_reflns_number_total             3224
_reflns_number_gt                2780
_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^)+(0.0848P)^2^+60.1232P] 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     SHELXL
_refine_ls_extinction_coef       0.00039(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3224
_refine_ls_number_parameters     252
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.028
_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
Cd1 Cd 0.3333 0.6667 0.1667 0.0184(2) Uani 1 6 d S . .
Cd2 Cd 0.3333 0.6667 -0.03816(2) 0.01794(18) Uani 1 3 d S . .
N1 N 0.2803(2) 0.55563(18) 0.09932(16) 0.0265(7) Uani 1 1 d . . .
N2 N 0.2730(2) 0.55942(19) 0.03213(16) 0.0298(8) Uani 1 1 d . . .
N3 N 0.2325(3) 0.4403(2) 0.05854(19) 0.0377(9) Uani 1 1 d . . .
N4 N 0.1795(3) 0.3209(2) 0.10817(19) 0.0412(10) Uani 1 1 d . . .
N5 N 0.1268(3) 0.2054(2) 0.1644(2) 0.0438(10) Uani 1 1 d . . .
N6 N 0.1070(4) 0.1819(3) 0.2698(2) 0.0683(17) Uani 1 1 d . . .
N7 N 0.0672(2) 0.1135(2) 0.23558(18) 0.0372(9) Uani 1 1 d . . .
C1 C 0.2556(3) 0.4840(2) 0.1144(2) 0.0364(10) Uani 1 1 d . . .
H1 H 0.2540 0.4655 0.1569 0.044 Uiso 1 1 calc R . .
C2 C 0.2438(3) 0.4901(2) 0.0089(2) 0.0391(11) Uani 1 1 d . . .
H2 H 0.2324 0.4767 -0.0353 0.047 Uiso 1 1 calc R . .
C3 C 0.2048(3) 0.3599(3) 0.0528(2) 0.0447(12) Uani 1 1 d . . .
C4 C 0.2062(5) 0.3289(3) -0.0078(3) 0.069(2) Uani 1 1 d . . .
H4 H 0.2244 0.3592 -0.0455 0.083 Uiso 1 1 calc R . .
C5 C 0.1795(5) 0.2510(3) -0.0100(3) 0.077(2) Uani 1 1 d . . .
H5 H 0.1788 0.2275 -0.0497 0.093 Uiso 1 1 calc R . .
C6 C 0.1535(4) 0.2080(3) 0.0477(3) 0.0606(17) Uani 1 1 d . . .
H6 H 0.1363 0.1556 0.0480 0.073 Uiso 1 1 calc R . .
C7 C 0.1545(3) 0.2462(3) 0.1040(2) 0.0428(12) Uani 1 1 d . . .
C8 C 0.0811(3) 0.1293(3) 0.1735(2) 0.0434(12) Uani 1 1 d . . .
H8 H 0.0621 0.0931 0.1396 0.052 Uiso 1 1 calc R . .
C9 C 0.1408(5) 0.2351(3) 0.2254(3) 0.073(2) Uani 1 1 d . . .
H9 H 0.1708 0.2871 0.2348 0.087 Uiso 1 1 calc R . .
Si1 Si 0.0000 0.0000 0.0000 0.0387(7) Uani 1 6 d S . .
F1 F 0.07568(17) 0.02131(17) 0.04860(14) 0.0466(7) Uani 1 1 d . . .
O1 O 0.1177(5) 0.2389(4) 0.4034(3) 0.121(3) Uani 1 1 d U . .
O2 O 0.0063(9) 0.2800(9) 0.3892(9) 0.134(6) Uani 0.50 1 d P . .
O3 O 0.2120(16) 0.4364(11) 0.8530(7) 0.158(8) Uani 0.50 1 d P A 1
O3' O 0.145(2) 0.424(2) 0.8680(16) 0.142(15) Uani 0.25 1 d P B 2
F2 F 0.2369(11) -0.0043(13) 0.1621(11) 0.134(8) Uani 0.33 1 d PDU C 1
F3 F 0.2981(14) 0.0493(13) 0.2588(9) 0.192(10) Uani 0.33 1 d PDU C 1
F4 F 0.3000(12) -0.0542(10) 0.2161(10) 0.159(8) Uani 0.33 1 d PDU C 1
F5 F 0.3660(11) 0.0636(12) 0.1668(12) 0.177(10) Uani 0.33 1 d PDU C 1
B1 B 0.3001(10) 0.0131(10) 0.2009(8) 0.117(12) Uani 0.33 1 d PDU C 1
O4 O 0.291(3) 0.007(2) 0.1505(10) 0.160(14) Uani 0.33 1 d P D 2

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 0.0191(2) 0.0191(2) 0.0168(3) 0.000 0.000 0.00956(12)
Cd2 0.0180(2) 0.0180(2) 0.0178(3) 0.000 0.000 0.00900(10)
N1 0.0347(18) 0.0204(16) 0.0209(16) 0.0002(12) 0.0003(13) 0.0112(14)
N2 0.041(2) 0.0191(16) 0.0209(17) 0.0016(13) 0.0007(14) 0.0084(15)
N3 0.058(3) 0.0169(17) 0.0259(19) 0.0007(14) 0.0039(17) 0.0096(17)
N4 0.063(3) 0.0194(17) 0.0284(19) 0.0015(14) 0.0047(18) 0.0104(17)
N5 0.066(3) 0.0199(18) 0.030(2) 0.0041(15) 0.0054(19) 0.0094(18)
N6 0.115(5) 0.025(2) 0.032(2) 0.0000(18) 0.008(3) 0.011(3)
N7 0.051(2) 0.0210(17) 0.0286(19) 0.0027(14) 0.0002(17) 0.0098(17)
C1 0.057(3) 0.021(2) 0.024(2) -0.0003(16) -0.0011(19) 0.013(2)
C2 0.058(3) 0.020(2) 0.022(2) 0.0016(16) -0.0010(19) 0.007(2)
C3 0.067(3) 0.019(2) 0.032(2) 0.0032(17) 0.007(2) 0.010(2)
C4 0.123(6) 0.029(3) 0.033(3) 0.004(2) 0.014(3) 0.021(3)
C5 0.141(7) 0.031(3) 0.037(3) -0.001(2) 0.022(4) 0.025(4)
C6 0.094(5) 0.022(2) 0.044(3) 0.000(2) 0.014(3) 0.013(3)
C7 0.060(3) 0.021(2) 0.032(2) 0.0036(17) 0.003(2) 0.009(2)
C8 0.063(3) 0.024(2) 0.027(2) 0.0030(17) -0.001(2) 0.009(2)
C9 0.119(6) 0.023(2) 0.035(3) -0.002(2) 0.010(3) 0.005(3)
Si1 0.0388(10) 0.0388(10) 0.0386(17) 0.000 0.000 0.0194(5)
F1 0.0472(17) 0.0492(17) 0.0430(16) -0.0003(13) -0.0048(13) 0.0237(14)
O1 0.190(6) 0.082(4) 0.054(3) -0.008(3) 0.005(4) 0.039(4)
O2 0.101(10) 0.108(11) 0.181(17) -0.043(11) -0.005(10) 0.043(9)
O3 0.25(3) 0.136(14) 0.050(8) -0.010(8) -0.026(12) 0.066(17)
O3' 0.14(3) 0.16(3) 0.068(18) 0.003(18) 0.00(2) 0.03(3)
F2 0.134(8) 0.134(8) 0.134(8) 0.0003(11) -0.0004(11) 0.067(4)
F3 0.192(10) 0.192(10) 0.192(10) -0.0001(11) 0.0000(11) 0.096(5)
F4 0.159(8) 0.159(8) 0.159(8) 0.0005(11) -0.0006(11) 0.079(4)
F5 0.177(10) 0.177(10) 0.177(10) 0.0005(11) -0.0002(11) 0.088(5)
B1 0.117(12) 0.117(12) 0.117(12) 0.0001(11) -0.0001(11) 0.058(6)
O4 0.31(5) 0.20(3) 0.056(12) -0.002(14) 0.019(17) 0.19(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 N1 2.366(3) 15 ?
Cd1 N1 2.366(3) . ?
Cd1 N1 2.366(3) 2_665 ?
Cd1 N1 2.366(3) 3_565 ?
Cd1 N1 2.366(3) 14_455 ?
Cd1 N1 2.366(3) 13_565 ?
Cd2 N7 2.324(4) 8_554 ?
Cd2 N7 2.324(4) 7_554 ?
Cd2 N7 2.324(4) 9_554 ?
Cd2 N2 2.351(3) 2_665 ?
Cd2 N2 2.351(3) . ?
Cd2 N2 2.351(3) 3_565 ?
N1 C1 1.304(5) . ?
N1 N2 1.374(5) . ?
N2 C2 1.300(5) . ?
N3 C2 1.355(6) . ?
N3 C1 1.363(6) . ?
N3 C3 1.427(6) . ?
N4 C3 1.316(6) . ?
N4 C7 1.326(6) . ?
N5 C9 1.338(7) . ?
N5 C8 1.347(6) . ?
N5 C7 1.422(6) . ?
N6 C9 1.297(7) . ?
N6 N7 1.382(6) . ?
N7 C8 1.293(6) . ?
N7 Cd2 2.324(4) 4_445 ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.382(7) . ?
C4 C5 1.379(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.369(7) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
Si1 F1 1.678(3) 3 ?
Si1 F1 1.678(3) 11 ?
Si1 F1 1.678(3) . ?
Si1 F1 1.678(3) 2 ?
Si1 F1 1.678(3) 10 ?
Si1 F1 1.678(3) 12 ?
F2 B1 1.381(9) . ?
F3 B1 1.391(9) . ?
F4 B1 1.387(9) . ?
F5 B1 1.384(9) . ?

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
N1 Cd1 N1 89.86(11) 15 . ?
N1 Cd1 N1 89.86(11) 15 2_665 ?
N1 Cd1 N1 90.14(11) . 2_665 ?
N1 Cd1 N1 180.00(13) 15 3_565 ?
N1 Cd1 N1 90.14(11) . 3_565 ?
N1 Cd1 N1 90.14(11) 2_665 3_565 ?
N1 Cd1 N1 90.14(11) 15 14_455 ?
N1 Cd1 N1 89.86(11) . 14_455 ?
N1 Cd1 N1 180.0 2_665 14_455 ?
N1 Cd1 N1 89.86(11) 3_565 14_455 ?
N1 Cd1 N1 90.14(11) 15 13_565 ?
N1 Cd1 N1 180.0 . 13_565 ?
N1 Cd1 N1 89.86(11) 2_665 13_565 ?
N1 Cd1 N1 89.86(11) 3_565 13_565 ?
N1 Cd1 N1 90.14(11) 14_455 13_565 ?
N7 Cd2 N7 95.52(12) 8_554 7_554 ?
N7 Cd2 N7 95.51(12) 8_554 9_554 ?
N7 Cd2 N7 95.51(12) 7_554 9_554 ?
N7 Cd2 N2 173.83(13) 8_554 2_665 ?
N7 Cd2 N2 87.35(13) 7_554 2_665 ?
N7 Cd2 N2 89.63(13) 9_554 2_665 ?
N7 Cd2 N2 89.63(13) 8_554 . ?
N7 Cd2 N2 173.83(13) 7_554 . ?
N7 Cd2 N2 87.35(13) 9_554 . ?
N2 Cd2 N2 87.20(12) 2_665 . ?
N7 Cd2 N2 87.36(13) 8_554 3_565 ?
N7 Cd2 N2 89.63(13) 7_554 3_565 ?
N7 Cd2 N2 173.83(12) 9_554 3_565 ?
N2 Cd2 N2 87.20(12) 2_665 3_565 ?
N2 Cd2 N2 87.20(12) . 3_565 ?
C1 N1 N2 107.5(3) . . ?
C1 N1 Cd1 130.6(3) . . ?
N2 N1 Cd1 121.9(2) . . ?
C2 N2 N1 107.5(3) . . ?
C2 N2 Cd2 120.9(3) . . ?
N1 N2 Cd2 129.0(2) . . ?
C2 N3 C1 105.1(4) . . ?
C2 N3 C3 127.1(4) . . ?
C1 N3 C3 127.7(4) . . ?
C3 N4 C7 115.8(4) . . ?
C9 N5 C8 104.7(4) . . ?
C9 N5 C7 127.0(4) . . ?
C8 N5 C7 128.3(4) . . ?
C9 N6 N7 106.2(4) . . ?
C8 N7 N6 107.2(4) . . ?
C8 N7 Cd2 134.0(3) . 4_445 ?
N6 N7 Cd2 118.7(3) . 4_445 ?
N1 C1 N3 109.6(4) . . ?
N1 C1 H1 125.2 . . ?
N3 C1 H1 125.2 . . ?
N2 C2 N3 110.1(4) . . ?
N2 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
N4 C3 C4 125.1(4) . . ?
N4 C3 N3 114.9(4) . . ?
C4 C3 N3 120.0(4) . . ?
C5 C4 C3 117.2(5) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 117.0(5) . . ?
C7 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
N4 C7 C6 125.4(4) . . ?
N4 C7 N5 114.5(4) . . ?
C6 C7 N5 120.0(4) . . ?
N7 C8 N5 110.6(4) . . ?
N7 C8 H8 124.7 . . ?
N5 C8 H8 124.7 . . ?
N6 C9 N5 111.4(5) . . ?
N6 C9 H9 124.3 . . ?
N5 C9 H9 124.3 . . ?
F1 Si1 F1 90.88(15) 3 11 ?
F1 Si1 F1 89.12(15) 3 . ?
F1 Si1 F1 90.88(15) 11 . ?
F1 Si1 F1 89.12(15) 3 2 ?
F1 Si1 F1 180.0 11 2 ?
F1 Si1 F1 89.12(15) . 2 ?
F1 Si1 F1 90.88(15) 3 10 ?
F1 Si1 F1 89.12(15) 11 10 ?
F1 Si1 F1 180.00(15) . 10 ?
F1 Si1 F1 90.88(15) 2 10 ?
F1 Si1 F1 180.0 3 12 ?
F1 Si1 F1 89.12(15) 11 12 ?
F1 Si1 F1 90.88(15) . 12 ?
F1 Si1 F1 90.88(15) 2 12 ?
F1 Si1 F1 89.12(15) 10 12 ?
F2 B1 F5 108.9(9) . . ?
F2 B1 F4 109.0(9) . . ?
F5 B1 F4 111.1(9) . . ?
F2 B1 F3 110.3(9) . . ?
F5 B1 F3 107.6(9) . . ?
F4 B1 F3 109.8(9) . . ?

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
N1 Cd1 N1 C1 34.0(5) 15 . . . ?
N1 Cd1 N1 C1 123.8(5) 2_665 . . . ?
N1 Cd1 N1 C1 -146.0(5) 3_565 . . . ?
N1 Cd1 N1 C1 -56.2(5) 14_455 . . . ?
N1 Cd1 N1 C1 -128(2) 13_565 . . . ?
N1 Cd1 N1 N2 -144.0(3) 15 . . . ?
N1 Cd1 N1 N2 -54.2(3) 2_665 . . . ?
N1 Cd1 N1 N2 36.0(3) 3_565 . . . ?
N1 Cd1 N1 N2 125.8(3) 14_455 . . . ?
N1 Cd1 N1 N2 54(2) 13_565 . . . ?
C1 N1 N2 C2 0.2(5) . . . . ?
Cd1 N1 N2 C2 178.7(3) . . . . ?
C1 N1 N2 Cd2 -161.4(3) . . . . ?
Cd1 N1 N2 Cd2 17.1(5) . . . . ?
N7 Cd2 N2 C2 59.2(4) 8_554 . . . ?
N7 Cd2 N2 C2 -154.2(12) 7_554 . . . ?
N7 Cd2 N2 C2 -36.3(4) 9_554 . . . ?
N2 Cd2 N2 C2 -126.1(5) 2_665 . . . ?
N2 Cd2 N2 C2 146.6(4) 3_565 . . . ?
N7 Cd2 N2 N1 -141.3(4) 8_554 . . . ?
N7 Cd2 N2 N1 5.3(15) 7_554 . . . ?
N7 Cd2 N2 N1 123.1(4) 9_554 . . . ?
N2 Cd2 N2 N1 33.4(3) 2_665 . . . ?
N2 Cd2 N2 N1 -54.0(3) 3_565 . . . ?
C9 N6 N7 C8 1.7(8) . . . . ?
C9 N6 N7 Cd2 178.1(5) . . . 4_445 ?
N2 N1 C1 N3 0.4(6) . . . . ?
Cd1 N1 C1 N3 -177.8(3) . . . . ?
C2 N3 C1 N1 -0.9(6) . . . . ?
C3 N3 C1 N1 177.2(5) . . . . ?
N1 N2 C2 N3 -0.8(6) . . . . ?
Cd2 N2 C2 N3 162.6(3) . . . . ?
C1 N3 C2 N2 1.1(6) . . . . ?
C3 N3 C2 N2 -177.0(5) . . . . ?
C7 N4 C3 C4 0.6(10) . . . . ?
C7 N4 C3 N3 -179.1(5) . . . . ?
C2 N3 C3 N4 -162.5(5) . . . . ?
C1 N3 C3 N4 19.8(9) . . . . ?
C2 N3 C3 C4 17.7(10) . . . . ?
C1 N3 C3 C4 -160.0(6) . . . . ?
N4 C3 C4 C5 -0.5(12) . . . . ?
N3 C3 C4 C5 179.2(7) . . . . ?
C3 C4 C5 C6 -0.6(13) . . . . ?
C4 C5 C6 C7 1.5(13) . . . . ?
C3 N4 C7 C6 0.4(9) . . . . ?
C3 N4 C7 N5 -179.3(5) . . . . ?
C5 C6 C7 N4 -1.4(11) . . . . ?
C5 C6 C7 N5 178.3(7) . . . . ?
C9 N5 C7 N4 -18.3(9) . . . . ?
C8 N5 C7 N4 161.6(6) . . . . ?
C9 N5 C7 C6 162.0(8) . . . . ?
C8 N5 C7 C6 -18.1(10) . . . . ?
N6 N7 C8 N5 -1.5(7) . . . . ?
Cd2 N7 C8 N5 -177.1(4) 4_445 . . . ?
C9 N5 C8 N7 0.7(8) . . . . ?
C7 N5 C8 N7 -179.2(5) . . . . ?
N7 N6 C9 N5 -1.3(9) . . . . ?
C8 N5 C9 N6 0.4(9) . . . . ?
C7 N5 C9 N6 -179.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.143