# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011
data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_address     
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       jianfangma@yahoo.com.cn
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_phone       +86-431-85098620
_publ_author_name                'Jian-Fang Ma'

#=========================================================================
data_compound1
_database_code_depnum_ccdc_archive 'CCDC 799006'
#TrackingRef 'CIFs.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H21 Cd Cl2 N7, 1.07(H2 O) '
_chemical_formula_sum            'C27 H23.14 Cd Cl2 N7 O1.07 '
_chemical_formula_weight         646.09

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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_hall  '-P 2ybc '

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

_cell_length_a                   12.2544(3)
_cell_length_b                   14.7363(3)
_cell_length_c                   15.4417(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.644(3)
_cell_angle_gamma                90.00
_cell_volume                     2657.35(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6110
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      29.3

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1299
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_process_details   ?

_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  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11828
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         29.25
_reflns_number_total             6110
_reflns_number_gt                4588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0479P)^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         6110
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Cd1 Cd 1.092250(15) 0.951673(12) 1.227574(12) 0.03119(7) Uani 1 1 d . . .
C1 C 0.6362(2) 0.69933(17) 0.79659(17) 0.0324(6) Uani 1 1 d . . .
C2 C 0.6241(2) 0.6588(2) 0.8737(2) 0.0446(7) Uani 1 1 d . . .
H2 H 0.5621 0.6207 0.8690 0.053 Uiso 1 1 calc R . .
C3 C 0.7031(2) 0.6743(2) 0.9580(2) 0.0445(7) Uani 1 1 d . . .
H3 H 0.6927 0.6482 1.0098 0.053 Uiso 1 1 calc R . .
C4 C 0.7968(2) 0.72805(16) 0.96503(18) 0.0318(5) Uani 1 1 d . . .
C5 C 0.8117(2) 0.76687(18) 0.88792(19) 0.0384(6) Uani 1 1 d . . .
H5 H 0.8764 0.8016 0.8920 0.046 Uiso 1 1 calc R . .
C6 C 0.7301(2) 0.75379(18) 0.80467(19) 0.0397(6) Uani 1 1 d . . .
H6 H 0.7386 0.7822 0.7534 0.048 Uiso 1 1 calc R . .
C7 C 0.9450(2) 0.82117(17) 1.07416(18) 0.0351(6) Uani 1 1 d . . .
H7 H 0.9488 0.8662 1.0330 0.042 Uiso 1 1 calc R . .
C8 C 0.8965(3) 0.69768(19) 1.1307(2) 0.0434(7) Uani 1 1 d . . .
H8 H 0.8627 0.6427 1.1374 0.052 Uiso 1 1 calc R . .
C9 C 0.9727(2) 0.74468(18) 1.19650(19) 0.0417(7) Uani 1 1 d . . .
H9 H 1.0005 0.7272 1.2571 0.050 Uiso 1 1 calc R . .
C10 C 0.4544(2) 0.75203(17) 0.69655(18) 0.0339(6) Uani 1 1 d . . .
C11 C 0.3759(2) 0.7393(2) 0.7444(2) 0.0445(7) Uani 1 1 d . . .
H11 H 0.3828 0.6896 0.7827 0.053 Uiso 1 1 calc R . .
C12 C 0.2878(2) 0.80035(19) 0.7351(2) 0.0454(7) Uani 1 1 d . . .
H12 H 0.2359 0.7918 0.7676 0.054 Uiso 1 1 calc R . .
C13 C 0.2763(2) 0.87419(17) 0.67778(18) 0.0331(6) Uani 1 1 d . . .
C14 C 0.3537(2) 0.88733(19) 0.63032(19) 0.0393(6) Uani 1 1 d . . .
H14 H 0.3463 0.9371 0.5919 0.047 Uiso 1 1 calc R . .
C15 C 0.4426(2) 0.82618(19) 0.63997(19) 0.0405(6) Uani 1 1 d . . .
H15 H 0.4949 0.8353 0.6079 0.049 Uiso 1 1 calc R . .
C16 C 0.1374(3) 0.9952(2) 0.5977(2) 0.0458(7) Uani 1 1 d . . .
H16 H 0.1589 1.0020 0.5453 0.055 Uiso 1 1 calc R . .
C17 C 0.1275(2) 0.95061(17) 0.72980(18) 0.0331(6) Uani 1 1 d . . .
H17 H 0.1432 0.9199 0.7848 0.040 Uiso 1 1 calc R . .
N7 N 0.04682(19) 1.01218(15) 0.70182(15) 0.0352(5) Uani 1 1 d . . .
C19 C 0.5749(2) 0.65159(17) 0.63566(18) 0.0324(6) Uani 1 1 d . . .
C20 C 0.6780(2) 0.60687(18) 0.64584(18) 0.0362(6) Uani 1 1 d . . .
H20 H 0.7316 0.6029 0.7031 0.043 Uiso 1 1 calc R . .
C21 C 0.7018(2) 0.56822(18) 0.57196(19) 0.0362(6) Uani 1 1 d . . .
H21 H 0.7707 0.5378 0.5803 0.043 Uiso 1 1 calc R . .
C22 C 0.6247(2) 0.57427(17) 0.48609(17) 0.0301(5) Uani 1 1 d . . .
C23 C 0.5214(2) 0.61565(19) 0.47581(19) 0.0399(6) Uani 1 1 d . . .
H23 H 0.4676 0.6186 0.4186 0.048 Uiso 1 1 calc R . .
C24 C 0.4964(2) 0.65309(19) 0.54966(19) 0.0408(7) Uani 1 1 d . . .
H24 H 0.4252 0.6799 0.5414 0.049 Uiso 1 1 calc R . .
C25 C 0.5813(2) 0.5374(2) 0.3206(2) 0.0450(7) Uani 1 1 d . . .
H25 H 0.5050 0.5555 0.3008 0.054 Uiso 1 1 calc R . .
C26 C 0.6432(2) 0.5053(2) 0.26869(19) 0.0415(6) Uani 1 1 d . . .
H26 H 0.6161 0.4975 0.2060 0.050 Uiso 1 1 calc R . .
C27 C 0.7535(2) 0.50664(19) 0.40504(18) 0.0374(6) Uani 1 1 d . . .
H27 H 0.8176 0.5002 0.4557 0.045 Uiso 1 1 calc R . .
Cl1 Cl 0.97903(6) 1.06214(5) 1.10288(5) 0.03965(16) Uani 1 1 d . . .
Cl2 Cl 1.23004(8) 0.93421(9) 1.38590(6) 0.0859(4) Uani 1 1 d . . .
C18 C 0.0531(3) 1.04020(19) 0.6189(2) 0.0453(7) Uani 1 1 d . . .
H18 H 0.0061 1.0839 0.5826 0.054 Uiso 1 1 calc R . .
N1 N 0.54904(18) 0.68991(15) 0.71071(15) 0.0355(5) Uani 1 1 d . . .
N2 N 0.87835(18) 0.74645(13) 1.05177(14) 0.0327(5) Uani 1 1 d . . .
N3 N 1.00334(19) 0.82287(14) 1.16040(15) 0.0347(5) Uani 1 1 d . . .
N4 N 0.65248(18) 0.53824(13) 0.40837(15) 0.0314(5) Uani 1 1 d . . .
N5 N 0.75181(18) 0.48586(16) 0.32196(14) 0.0365(5) Uani 1 1 d . . .
N6 N 0.18491(18) 0.93747(14) 0.66874(15) 0.0325(5) Uani 1 1 d . . .
O1W O 0.2136(6) 0.7804(5) 0.9297(5) 0.188(4) Uiso 0.774(14) 1 d P . .
O2W O 0.5000 1.0000 0.5000 0.174(7) Uiso 0.589(18) 2 d SP . .

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 0.02846(11) 0.03784(12) 0.02783(11) -0.00052(8) 0.00937(7) -0.00055(8)
C1 0.0280(13) 0.0353(13) 0.0326(14) -0.0037(11) 0.0071(10) 0.0058(11)
C2 0.0361(16) 0.0554(18) 0.0406(17) -0.0007(14) 0.0092(12) -0.0128(13)
C3 0.0413(16) 0.0551(17) 0.0370(16) 0.0069(14) 0.0119(13) -0.0081(14)
C4 0.0324(14) 0.0285(12) 0.0338(14) -0.0030(11) 0.0091(11) 0.0022(10)
C5 0.0355(15) 0.0423(15) 0.0362(15) -0.0010(12) 0.0092(12) -0.0092(12)
C6 0.0413(16) 0.0469(16) 0.0317(15) 0.0027(13) 0.0122(12) -0.0042(13)
C7 0.0383(15) 0.0338(13) 0.0338(15) 0.0052(11) 0.0120(12) 0.0008(11)
C8 0.0487(17) 0.0348(14) 0.0421(17) 0.0097(13) 0.0070(13) -0.0063(13)
C9 0.0459(17) 0.0433(15) 0.0321(15) 0.0087(12) 0.0061(12) -0.0004(13)
C10 0.0263(13) 0.0385(14) 0.0352(15) -0.0094(12) 0.0068(11) 0.0024(11)
C11 0.0394(16) 0.0461(16) 0.0538(19) 0.0100(14) 0.0225(13) 0.0073(13)
C12 0.0383(16) 0.0498(17) 0.0568(19) 0.0077(15) 0.0276(14) 0.0054(13)
C13 0.0241(13) 0.0419(14) 0.0333(14) -0.0058(12) 0.0087(10) 0.0031(11)
C14 0.0388(15) 0.0433(15) 0.0394(16) 0.0033(12) 0.0169(12) 0.0043(12)
C15 0.0348(15) 0.0536(17) 0.0381(16) 0.0024(13) 0.0186(12) 0.0037(13)
C16 0.0463(17) 0.0604(18) 0.0371(16) 0.0110(14) 0.0221(13) 0.0147(15)
C17 0.0316(13) 0.0370(14) 0.0308(14) -0.0017(11) 0.0095(11) -0.0013(11)
N7 0.0327(12) 0.0387(11) 0.0354(12) -0.0013(10) 0.0123(9) 0.0025(10)
C19 0.0284(13) 0.0360(13) 0.0338(14) -0.0019(11) 0.0109(11) 0.0014(11)
C20 0.0304(14) 0.0430(15) 0.0329(15) 0.0008(12) 0.0059(11) 0.0092(11)
C21 0.0271(13) 0.0441(15) 0.0376(15) 0.0000(12) 0.0101(11) 0.0084(11)
C22 0.0266(13) 0.0324(12) 0.0324(14) -0.0012(11) 0.0107(10) 0.0006(10)
C23 0.0286(14) 0.0537(17) 0.0326(15) -0.0081(13) 0.0020(11) 0.0045(12)
C24 0.0249(13) 0.0530(16) 0.0419(16) -0.0086(13) 0.0060(11) 0.0091(12)
C25 0.0276(14) 0.068(2) 0.0345(15) -0.0056(14) 0.0019(11) 0.0052(13)
C26 0.0338(15) 0.0580(18) 0.0308(14) -0.0075(13) 0.0070(11) 0.0024(13)
C27 0.0269(13) 0.0521(16) 0.0321(14) -0.0039(13) 0.0071(11) 0.0053(12)
Cl1 0.0353(3) 0.0485(4) 0.0360(4) 0.0085(3) 0.0121(3) -0.0012(3)
Cl2 0.0425(5) 0.1821(12) 0.0323(4) 0.0171(5) 0.0101(3) 0.0148(6)
C18 0.0416(16) 0.0552(18) 0.0412(17) 0.0119(14) 0.0157(13) 0.0155(13)
N1 0.0271(11) 0.0458(12) 0.0312(12) -0.0070(10) 0.0053(9) 0.0084(10)
N2 0.0340(12) 0.0309(11) 0.0308(12) 0.0002(9) 0.0063(9) 0.0019(9)
N3 0.0352(12) 0.0364(11) 0.0311(12) 0.0000(9) 0.0082(9) 0.0017(9)
N4 0.0286(11) 0.0364(11) 0.0299(11) -0.0022(9) 0.0101(9) 0.0001(9)
N5 0.0308(12) 0.0461(12) 0.0325(12) -0.0050(10) 0.0094(9) 0.0034(10)
N6 0.0269(11) 0.0401(12) 0.0315(12) -0.0016(9) 0.0106(9) 0.0029(9)

_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(2) . ?
Cd1 N5 2.319(2) 2_756 ?
Cd1 N7 2.346(2) 3_677 ?
Cd1 Cl2 2.5283(9) . ?
Cd1 Cl1 2.5812(7) . ?
C1 C6 1.377(4) . ?
C1 C2 1.380(4) . ?
C1 N1 1.435(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 N2 1.433(3) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N3 1.307(3) . ?
C7 N2 1.352(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.344(4) . ?
C8 N2 1.374(3) . ?
C8 H8 0.9300 . ?
C9 N3 1.381(3) . ?
C9 H9 0.9300 . ?
C10 C15 1.379(4) . ?
C10 C11 1.392(4) . ?
C10 N1 1.441(3) . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(4) . ?
C13 N6 1.431(3) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C18 1.349(4) . ?
C16 N6 1.371(4) . ?
C16 H16 0.9300 . ?
C17 N7 1.315(3) . ?
C17 N6 1.350(3) . ?
C17 H17 0.9300 . ?
N7 C18 1.369(4) . ?
N7 Cd1 2.346(2) 3_677 ?
C19 C24 1.384(4) . ?
C19 C20 1.391(3) . ?
C19 N1 1.409(3) . ?
C20 C21 1.383(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(3) . ?
C22 N4 1.444(3) . ?
C23 C24 1.382(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.345(4) . ?
C25 N4 1.372(3) . ?
C25 H25 0.9300 . ?
C26 N5 1.367(3) . ?
C26 H26 0.9300 . ?
C27 N5 1.313(3) . ?
C27 N4 1.339(3) . ?
C27 H27 0.9300 . ?
C18 H18 0.9300 . ?
N5 Cd1 2.319(2) 2_746 ?

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 N5 111.06(8) . 2_756 ?
N3 Cd1 N7 94.95(8) . 3_677 ?
N5 Cd1 N7 153.05(8) 2_756 3_677 ?
N3 Cd1 Cl2 116.29(6) . . ?
N5 Cd1 Cl2 88.02(6) 2_756 . ?
N7 Cd1 Cl2 86.56(6) 3_677 . ?
N3 Cd1 Cl1 96.38(6) . . ?
N5 Cd1 Cl1 85.83(6) 2_756 . ?
N7 Cd1 Cl1 84.35(6) 3_677 . ?
Cl2 Cd1 Cl1 146.71(4) . . ?
C6 C1 C2 118.7(2) . . ?
C6 C1 N1 120.5(2) . . ?
C2 C1 N1 120.7(2) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 N2 120.8(2) . . ?
C5 C4 N2 119.3(2) . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N3 C7 N2 112.2(2) . . ?
N3 C7 H7 123.9 . . ?
N2 C7 H7 123.9 . . ?
C9 C8 N2 106.8(2) . . ?
C9 C8 H8 126.6 . . ?
N2 C8 H8 126.6 . . ?
C8 C9 N3 109.7(2) . . ?
C8 C9 H9 125.2 . . ?
N3 C9 H9 125.2 . . ?
C15 C10 C11 119.1(2) . . ?
C15 C10 N1 121.6(2) . . ?
C11 C10 N1 119.2(2) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 N6 120.1(2) . . ?
C12 C13 N6 120.0(2) . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 120.7(2) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C18 C16 N6 106.3(2) . . ?
C18 C16 H16 126.8 . . ?
N6 C16 H16 126.8 . . ?
N7 C17 N6 111.6(2) . . ?
N7 C17 H17 124.2 . . ?
N6 C17 H17 124.2 . . ?
C17 N7 C18 105.4(2) . . ?
C17 N7 Cd1 125.73(18) . 3_677 ?
C18 N7 Cd1 128.36(18) . 3_677 ?
C24 C19 C20 117.3(2) . . ?
C24 C19 N1 121.3(2) . . ?
C20 C19 N1 121.3(2) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 118.7(2) . . ?
C23 C22 N4 120.6(2) . . ?
C21 C22 N4 120.7(2) . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 121.5(2) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C26 C25 N4 106.7(2) . . ?
C26 C25 H25 126.7 . . ?
N4 C25 H25 126.7 . . ?
C25 C26 N5 109.7(2) . . ?
C25 C26 H26 125.1 . . ?
N5 C26 H26 125.1 . . ?
N5 C27 N4 112.2(2) . . ?
N5 C27 H27 123.9 . . ?
N4 C27 H27 123.9 . . ?
C16 C18 N7 110.1(2) . . ?
C16 C18 H18 125.0 . . ?
N7 C18 H18 125.0 . . ?
C19 N1 C1 120.6(2) . . ?
C19 N1 C10 120.1(2) . . ?
C1 N1 C10 114.7(2) . . ?
C7 N2 C8 106.0(2) . . ?
C7 N2 C4 126.1(2) . . ?
C8 N2 C4 127.6(2) . . ?
C7 N3 C9 105.3(2) . . ?
C7 N3 Cd1 121.26(17) . . ?
C9 N3 Cd1 131.54(18) . . ?
C27 N4 C25 106.1(2) . . ?
C27 N4 C22 127.9(2) . . ?
C25 N4 C22 125.8(2) . . ?
C27 N5 C26 105.3(2) . . ?
C27 N5 Cd1 127.03(17) . 2_746 ?
C26 N5 Cd1 126.65(17) . 2_746 ?
C17 N6 C16 106.6(2) . . ?
C17 N6 C13 125.7(2) . . ?
C16 N6 C13 127.8(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
C6 C1 C2 C3 1.6(4) . . . . ?
N1 C1 C2 C3 -174.3(3) . . . . ?
C1 C2 C3 C4 -2.2(5) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 N2 178.7(3) . . . . ?
C3 C4 C5 C6 2.2(4) . . . . ?
N2 C4 C5 C6 -176.3(2) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
N1 C1 C6 C5 176.8(2) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
N2 C8 C9 N3 0.0(3) . . . . ?
C15 C10 C11 C12 -0.1(4) . . . . ?
N1 C10 C11 C12 177.0(3) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C11 C12 C13 N6 -179.8(3) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
N6 C13 C14 C15 179.4(2) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
N1 C10 C15 C14 -177.2(2) . . . . ?
C13 C14 C15 C10 0.1(4) . . . . ?
N6 C17 N7 C18 -0.3(3) . . . . ?
N6 C17 N7 Cd1 172.06(16) . . . 3_677 ?
C24 C19 C20 C21 2.1(4) . . . . ?
N1 C19 C20 C21 179.0(2) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C23 -3.1(4) . . . . ?
C20 C21 C22 N4 176.6(2) . . . . ?
C21 C22 C23 C24 2.0(4) . . . . ?
N4 C22 C23 C24 -177.6(2) . . . . ?
C22 C23 C24 C19 1.1(4) . . . . ?
C20 C19 C24 C23 -3.1(4) . . . . ?
N1 C19 C24 C23 179.9(3) . . . . ?
N4 C25 C26 N5 0.0(3) . . . . ?
N6 C16 C18 N7 0.1(4) . . . . ?
C17 N7 C18 C16 0.1(3) . . . . ?
Cd1 N7 C18 C16 -172.0(2) 3_677 . . . ?
C24 C19 N1 C1 -171.2(3) . . . . ?
C20 C19 N1 C1 12.0(4) . . . . ?
C24 C19 N1 C10 -16.6(4) . . . . ?
C20 C19 N1 C10 166.6(2) . . . . ?
C6 C1 N1 C19 62.7(3) . . . . ?
C2 C1 N1 C19 -121.5(3) . . . . ?
C6 C1 N1 C10 -93.2(3) . . . . ?
C2 C1 N1 C10 82.6(3) . . . . ?
C15 C10 N1 C19 -51.4(4) . . . . ?
C11 C10 N1 C19 131.7(3) . . . . ?
C15 C10 N1 C1 104.6(3) . . . . ?
C11 C10 N1 C1 -72.3(3) . . . . ?
N3 C7 N2 C8 0.2(3) . . . . ?
N3 C7 N2 C4 174.2(2) . . . . ?
C9 C8 N2 C7 -0.1(3) . . . . ?
C9 C8 N2 C4 -174.0(2) . . . . ?
C3 C4 N2 C7 -152.4(3) . . . . ?
C5 C4 N2 C7 26.1(4) . . . . ?
C3 C4 N2 C8 20.4(4) . . . . ?
C5 C4 N2 C8 -161.2(3) . . . . ?
N2 C7 N3 C9 -0.2(3) . . . . ?
N2 C7 N3 Cd1 -166.11(16) . . . . ?
C8 C9 N3 C7 0.1(3) . . . . ?
C8 C9 N3 Cd1 164.0(2) . . . . ?
N5 Cd1 N3 C7 -70.4(2) 2_756 . . . ?
N7 Cd1 N3 C7 102.4(2) 3_677 . . . ?
Cl2 Cd1 N3 C7 -169.00(18) . . . . ?
Cl1 Cd1 N3 C7 17.5(2) . . . . ?
N5 Cd1 N3 C9 127.8(2) 2_756 . . . ?
N7 Cd1 N3 C9 -59.3(2) 3_677 . . . ?
Cl2 Cd1 N3 C9 29.3(3) . . . . ?
Cl1 Cd1 N3 C9 -144.2(2) . . . . ?
N5 C27 N4 C25 0.0(3) . . . . ?
N5 C27 N4 C22 -174.7(2) . . . . ?
C26 C25 N4 C27 0.0(3) . . . . ?
C26 C25 N4 C22 174.8(2) . . . . ?
C23 C22 N4 C27 170.8(3) . . . . ?
C21 C22 N4 C27 -8.8(4) . . . . ?
C23 C22 N4 C25 -2.9(4) . . . . ?
C21 C22 N4 C25 177.5(3) . . . . ?
N4 C27 N5 C26 0.0(3) . . . . ?
N4 C27 N5 Cd1 168.91(17) . . . 2_746 ?
C25 C26 N5 C27 0.0(3) . . . . ?
C25 C26 N5 Cd1 -169.0(2) . . . 2_746 ?
N7 C17 N6 C16 0.4(3) . . . . ?
N7 C17 N6 C13 -178.9(2) . . . . ?
C18 C16 N6 C17 -0.3(3) . . . . ?
C18 C16 N6 C13 178.9(3) . . . . ?
C14 C13 N6 C17 -157.2(3) . . . . ?
C12 C13 N6 C17 22.0(4) . . . . ?
C14 C13 N6 C16 23.7(4) . . . . ?
C12 C13 N6 C16 -157.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.844
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.071