# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C37H36CdN7O6
_chemical_formula_sum            'C37 H26 Cd N7 O6'
_chemical_formula_weight         777.06

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'
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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.010(2)
_cell_length_b                   12.821(3)
_cell_length_c                   12.932(3)
_cell_angle_alpha                91.21(3)
_cell_angle_beta                 110.33(3)
_cell_angle_gamma                106.46(3)
_cell_volume                     1627.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.864
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17448
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7467
_reflns_number_gt                5953
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0284P)²+1.4685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7458
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 1.20589(3) 0.32048(2) -0.09552(2) 0.02908(8) Uani 1 1 d . . .
C1 C 1.1820(4) 0.1653(3) -0.3100(3) 0.0343(8) Uani 1 1 d . . .
C2 C 1.0882(4) 0.0788(3) -0.4075(3) 0.0328(8) Uani 1 1 d . . .
O6 O 1.3658(3) 0.4075(2) -0.1732(2) 0.0451(7) Uani 1 1 d . . .
C3 C 0.9574(4) 0.0198(3) -0.4156(3) 0.0376(9) Uani 1 1 d . . .
H3 H 0.9279 0.0324 -0.3587 0.045 Uiso 1 1 calc R . .
C4 C 1.1293(4) 0.0567(3) -0.4939(3) 0.0372(8) Uani 1 1 d . . .
H4 H 1.2166 0.0944 -0.4902 0.045 Uiso 1 1 calc R . .
N7 N 1.2829(4) 0.5443(3) 0.0516(3) 0.0427(8) Uani 1 1 d . . .
C6 C 0.9729(5) 0.1326(4) -0.0397(4) 0.0603(12) Uani 1 1 d . . .
H6 H 0.9733 0.0823 -0.0923 0.072 Uiso 1 1 calc R . .
C7 C 0.9014(5) 0.1081(4) 0.0272(4) 0.0629(13) Uani 1 1 d . . .
H7 H 0.8467 0.0392 0.0308 0.075 Uiso 1 1 calc R . .
C8 C 1.0112(4) 0.2808(3) 0.0565(3) 0.0450(10) Uani 1 1 d . . .
H8 H 1.0438 0.3547 0.0855 0.054 Uiso 1 1 calc R . .
C9 C 0.8663(4) 0.2198(3) 0.1685(3) 0.0353(8) Uani 1 1 d . . .
C10 C 0.8418(4) 0.1387(3) 0.2339(3) 0.0442(10) Uani 1 1 d . . .
H10 H 0.8673 0.0761 0.2288 0.053 Uiso 1 1 calc R . .
C11 C 0.7791(4) 0.1516(3) 0.3070(3) 0.0441(10) Uani 1 1 d . . .
H11 H 0.7623 0.0968 0.3507 0.053 Uiso 1 1 calc R . .
C12 C 0.7404(4) 0.2444(3) 0.3168(3) 0.0336(8) Uani 1 1 d . . .
C13 C 0.7698(4) 0.3262(3) 0.2515(3) 0.0366(8) Uani 1 1 d . . .
H13 H 0.7477 0.3902 0.2581 0.044 Uiso 1 1 calc R . .
C14 C 0.8313(4) 0.3133(3) 0.1770(3) 0.0385(9) Uani 1 1 d . . .
H14 H 0.8487 0.3678 0.1331 0.046 Uiso 1 1 calc R . .
C15 C 0.6641(3) 0.2525(3) 0.3900(3) 0.0324(8) Uani 1 1 d . . .
C16 C 0.6785(4) 0.1957(3) 0.4820(3) 0.0344(8) Uani 1 1 d . . .
H16 H 0.7432 0.1589 0.5014 0.041 Uiso 1 1 calc R . .
C17 C 0.5990(3) 0.1923(3) 0.5457(3) 0.0304(8) Uani 1 1 d . . .
C18 C 0.5072(3) 0.2524(3) 0.5191(3) 0.0314(8) Uani 1 1 d . . .
H18 H 0.4552 0.2527 0.5624 0.038 Uiso 1 1 calc R . .
C19 C 0.4914(3) 0.3122(3) 0.4289(3) 0.0315(8) Uani 1 1 d . . .
C20 C 0.5699(3) 0.3102(3) 0.3641(3) 0.0325(8) Uani 1 1 d . . .
H20 H 0.5589 0.3481 0.3027 0.039 Uiso 1 1 calc R . .
C21 C 0.3898(4) 0.3730(3) 0.3998(3) 0.0327(8) Uani 1 1 d . . .
C22 C 0.2807(4) 0.3457(4) 0.4345(4) 0.0535(12) Uani 1 1 d . . .
H22 H 0.2699 0.2873 0.4754 0.064 Uiso 1 1 calc R . .
C23 C 0.1867(4) 0.4031(3) 0.4098(4) 0.0521(11) Uani 1 1 d . . .
H23 H 0.1141 0.3831 0.4340 0.063 Uiso 1 1 calc R . .
C24 C 0.2014(4) 0.4896(3) 0.3495(3) 0.0347(8) Uani 1 1 d . . .
C25 C 0.3075(4) 0.5183(3) 0.3127(3) 0.0376(9) Uani 1 1 d . . .
H25 H 0.3169 0.5765 0.2714 0.045 Uiso 1 1 calc R . .
C26 C 0.4009(4) 0.4603(3) 0.3371(3) 0.0372(9) Uani 1 1 d . . .
H26 H 0.4722 0.4799 0.3113 0.045 Uiso 1 1 calc R . .
C27 C 0.0419(4) 0.5803(3) 0.2280(3) 0.0369(8) Uani 1 1 d . . .
H27 H 0.0613 0.5715 0.1645 0.044 Uiso 1 1 calc R . .
C28 C 0.0495(4) 0.5763(3) 0.3993(3) 0.0413(9) Uani 1 1 d . . .
H28 H 0.0721 0.5650 0.4735 0.050 Uiso 1 1 calc R . .
C29 C -0.0454(4) 0.6219(3) 0.3407(3) 0.0423(9) Uani 1 1 d . . .
H29 H -0.0994 0.6484 0.3691 0.051 Uiso 1 1 calc R . .
C30 C 0.6058(3) 0.1202(3) 0.6354(3) 0.0307(8) Uani 1 1 d . . .
C31 C 0.6486(4) 0.0287(3) 0.6310(3) 0.0366(9) Uani 1 1 d . . .
H31 H 0.6773 0.0157 0.5736 0.044 Uiso 1 1 calc R . .
C32 C 0.6503(4) -0.0438(3) 0.7088(3) 0.0356(8) Uani 1 1 d . . .
H32 H 0.6807 -0.1038 0.7042 0.043 Uiso 1 1 calc R . .
C33 C 0.6063(4) -0.0260(3) 0.7932(3) 0.0325(8) Uani 1 1 d . . .
C34 C 0.5635(4) 0.0637(3) 0.7998(3) 0.0488(11) Uani 1 1 d . . .
H34 H 0.5345 0.0762 0.8571 0.059 Uiso 1 1 calc R . .
C35 C 0.5632(4) 0.1356(3) 0.7216(3) 0.0477(11) Uani 1 1 d . . .
H35 H 0.5337 0.1959 0.7271 0.057 Uiso 1 1 calc R . .
C36 C 0.6847(4) -0.1672(3) 0.9038(3) 0.0382(9) Uani 1 1 d . . .
H36 H 0.7505 -0.1696 0.8749 0.046 Uiso 1 1 calc R . .
C37 C 0.5577(4) -0.1985(3) 0.9994(3) 0.0482(10) Uani 1 1 d . . .
H37 H 0.5184 -0.2271 1.0498 0.058 Uiso 1 1 calc R . .
C38 C 0.5227(4) -0.1226(3) 0.9340(3) 0.0484(11) Uani 1 1 d . . .
H38 H 0.4561 -0.0903 0.9314 0.058 Uiso 1 1 calc R . .
N1 N 1.0442(3) 0.2408(3) -0.0196(3) 0.0412(8) Uani 1 1 d . . .
N2 N 0.9253(3) 0.2041(2) 0.0885(2) 0.0371(7) Uani 1 1 d . . .
N3 N -0.0504(3) 0.6235(3) 0.2332(2) 0.0394(7) Uani 1 1 d . . .
N4 N 0.1057(3) 0.5500(2) 0.3271(2) 0.0367(7) Uani 1 1 d . . .
N5 N 0.6589(3) -0.2267(2) 0.9803(2) 0.0376(7) Uani 1 1 d . . .
N6 N 0.6038(3) -0.1023(2) 0.8726(2) 0.0332(7) Uani 1 1 d . . .
O1 O 1.1443(3) 0.1687(2) -0.2284(2) 0.0422(6) Uani 1 1 d . . .
O2 O 1.2866(3) 0.2290(2) -0.3183(2) 0.0528(7) Uani 1 1 d . . .
O3 O 1.3486(3) 0.4826(2) 0.0387(3) 0.0629(8) Uani 1 1 d . . .
O4 O 1.3449(3) 0.6373(2) 0.1008(3) 0.0655(9) Uani 1 1 d . . .
O5 O 1.1567(3) 0.5099(3) 0.0177(3) 0.0635(9) Uani 1 1 d . . .


_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 2.291(3) 2_665 ?
Cd1 N1 2.324(3) . ?
Cd1 N5 2.330(3) 2_756 ?
Cd1 O1 2.345(3) . ?
Cd1 O6 2.349(2) . ?
Cd1 O3 2.430(3) . ?
C1 O2 1.249(4) . ?
C1 O1 1.265(4) . ?
C1 C2 1.507(5) . ?
C2 C3 1.389(5) . ?
C2 C4 1.395(5) . ?
C3 C4 1.374(5) 2_754 ?
C3 H3 0.9300 . ?
C4 C3 1.374(5) 2_754 ?
C4 H4 0.9300 . ?
N7 O4 1.224(4) . ?
N7 O5 1.240(4) . ?
N7 O3 1.256(4) . ?
C6 C7 1.346(6) . ?
C6 N1 1.354(5) . ?
C6 H6 0.9300 . ?
C7 N2 1.358(5) . ?
C7 H7 0.9300 . ?
C8 N1 1.303(4) . ?
C8 N2 1.339(4) . ?
C8 H8 0.9300 . ?
C9 C14 1.372(5) . ?
C9 C10 1.381(5) . ?
C9 N2 1.437(4) . ?
C10 C11 1.382(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(4) . ?
C12 C15 1.486(5) . ?
C13 C14 1.387(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.393(5) . ?
C15 C16 1.394(4) . ?
C16 C17 1.388(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(4) . ?
C17 C30 1.493(4) . ?
C18 C19 1.396(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(5) . ?
C19 C21 1.488(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(5) . ?
C21 C26 1.399(5) . ?
C22 C23 1.388(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(5) . ?
C24 N4 1.432(4) . ?
C25 C26 1.388(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N3 1.308(4) . ?
C27 N4 1.355(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.350(5) . ?
C28 N4 1.370(4) . ?
C28 H28 0.9300 . ?
C29 N3 1.373(4) . ?
C29 H29 0.9300 . ?
C30 C35 1.381(5) . ?
C30 C31 1.389(5) . ?
C31 C32 1.383(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(5) . ?
C33 N6 1.436(4) . ?
C34 C35 1.383(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 N5 1.321(4) . ?
C36 N6 1.354(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.353(5) . ?
C37 N5 1.360(5) . ?
C37 H37 0.9300 . ?
C38 N6 1.365(4) . ?
C38 H38 0.9300 . ?
N3 Cd1 2.291(3) 2_665 ?
N5 Cd1 2.330(3) 2_756 ?

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 N1 91.48(11) 2_665 . ?
N3 Cd1 N5 167.47(11) 2_665 2_756 ?
N1 Cd1 N5 86.45(11) . 2_756 ?
N3 Cd1 O1 84.34(10) 2_665 . ?
N1 Cd1 O1 95.25(10) . . ?
N5 Cd1 O1 83.54(10) 2_756 . ?
N3 Cd1 O6 86.72(10) 2_665 . ?
N1 Cd1 O6 177.56(10) . . ?
N5 Cd1 O6 95.66(10) 2_756 . ?
O1 Cd1 O6 86.22(9) . . ?
N3 Cd1 O3 106.09(11) 2_665 . ?
N1 Cd1 O3 102.08(11) . . ?
N5 Cd1 O3 86.42(11) 2_756 . ?
O1 Cd1 O3 159.37(10) . . ?
O6 Cd1 O3 76.87(10) . . ?
O2 C1 O1 126.0(3) . . ?
O2 C1 C2 117.7(3) . . ?
O1 C1 C2 116.3(3) . . ?
C3 C2 C4 117.6(3) . . ?
C3 C2 C1 121.5(3) . . ?
C4 C2 C1 120.8(3) . . ?
C4 C3 C2 121.4(3) 2_754 . ?
C4 C3 H3 119.3 2_754 . ?
C2 C3 H3 119.3 . . ?
C3 C4 C2 121.0(3) 2_754 . ?
C3 C4 H4 119.5 2_754 . ?
C2 C4 H4 119.5 . . ?
O4 N7 O5 120.5(4) . . ?
O4 N7 O3 119.3(4) . . ?
O5 N7 O3 120.2(3) . . ?
C7 C6 N1 110.6(4) . . ?
C7 C6 H6 124.7 . . ?
N1 C6 H6 124.7 . . ?
C6 C7 N2 106.2(4) . . ?
C6 C7 H7 126.9 . . ?
N2 C7 H7 126.9 . . ?
N1 C8 N2 112.7(3) . . ?
N1 C8 H8 123.6 . . ?
N2 C8 H8 123.6 . . ?
C14 C9 C10 120.7(3) . . ?
C14 C9 N2 120.0(3) . . ?
C10 C9 N2 119.3(3) . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.6(3) . . ?
C11 C12 C15 120.6(3) . . ?
C13 C12 C15 121.8(3) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C9 C14 C13 119.7(3) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C20 C15 C16 118.4(3) . . ?
C20 C15 C12 121.1(3) . . ?
C16 C15 C12 120.4(3) . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 118.2(3) . . ?
C16 C17 C30 120.4(3) . . ?
C18 C17 C30 121.2(3) . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 118.4(3) . . ?
C18 C19 C21 120.7(3) . . ?
C20 C19 C21 120.9(3) . . ?
C15 C20 C19 121.3(3) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C26 117.2(3) . . ?
C22 C21 C19 121.2(3) . . ?
C26 C21 C19 121.6(3) . . ?
C21 C22 C23 121.7(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 N4 120.6(3) . . ?
C23 C24 N4 119.2(3) . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
N3 C27 N4 111.3(3) . . ?
N3 C27 H27 124.3 . . ?
N4 C27 H27 124.3 . . ?
C29 C28 N4 106.0(3) . . ?
C29 C28 H28 127.0 . . ?
N4 C28 H28 127.0 . . ?
C28 C29 N3 110.1(3) . . ?
C28 C29 H29 125.0 . . ?
N3 C29 H29 125.0 . . ?
C35 C30 C31 116.7(3) . . ?
C35 C30 C17 123.0(3) . . ?
C31 C30 C17 120.2(3) . . ?
C32 C31 C30 122.5(3) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 N6 120.5(3) . . ?
C32 C33 N6 119.7(3) . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 121.6(3) . . ?
C30 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
N5 C36 N6 111.8(3) . . ?
N5 C36 H36 124.1 . . ?
N6 C36 H36 124.1 . . ?
C38 C37 N5 109.9(3) . . ?
C38 C37 H37 125.0 . . ?
N5 C37 H37 125.0 . . ?
C37 C38 N6 107.0(3) . . ?
C37 C38 H38 126.5 . . ?
N6 C38 H38 126.5 . . ?
C8 N1 C6 104.5(3) . . ?
C8 N1 Cd1 131.0(3) . . ?
C6 N1 Cd1 124.1(2) . . ?
C8 N2 C7 106.0(3) . . ?
C8 N2 C9 127.4(3) . . ?
C7 N2 C9 126.6(3) . . ?
C27 N3 C29 105.6(3) . . ?
C27 N3 Cd1 130.0(2) . 2_665 ?
C29 N3 Cd1 124.2(2) . 2_665 ?
C27 N4 C28 106.9(3) . . ?
C27 N4 C24 126.9(3) . . ?
C28 N4 C24 125.7(3) . . ?
C36 N5 C37 105.3(3) . . ?
C36 N5 Cd1 127.6(2) . 2_756 ?
C37 N5 Cd1 125.0(2) . 2_756 ?
C36 N6 C38 106.0(3) . . ?
C36 N6 C33 126.5(3) . . ?
C38 N6 C33 127.5(3) . . ?
C1 O1 Cd1 127.2(2) . . ?
N7 O3 Cd1 112.7(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
O2 C1 C2 C3 -166.5(3) . . . . ?
O1 C1 C2 C3 11.1(5) . . . . ?
O2 C1 C2 C4 12.3(5) . . . . ?
O1 C1 C2 C4 -170.1(3) . . . . ?
C4 C2 C3 C4 -0.8(6) . . . 2_754 ?
C1 C2 C3 C4 178.1(3) . . . 2_754 ?
C3 C2 C4 C3 0.8(6) . . . 2_754 ?
C1 C2 C4 C3 -178.1(3) . . . 2_754 ?
N1 C6 C7 N2 1.9(6) . . . . ?
C14 C9 C10 C11 1.2(6) . . . . ?
N2 C9 C10 C11 -176.9(4) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
C10 C11 C12 C15 175.5(4) . . . . ?
C11 C12 C13 C14 2.0(6) . . . . ?
C15 C12 C13 C14 -174.7(3) . . . . ?
C10 C9 C14 C13 -0.5(6) . . . . ?
N2 C9 C14 C13 177.6(3) . . . . ?
C12 C13 C14 C9 -1.2(6) . . . . ?
C11 C12 C15 C20 -148.2(4) . . . . ?
C13 C12 C15 C20 28.5(5) . . . . ?
C11 C12 C15 C16 27.2(5) . . . . ?
C13 C12 C15 C16 -156.1(4) . . . . ?
C20 C15 C16 C17 2.1(5) . . . . ?
C12 C15 C16 C17 -173.4(3) . . . . ?
C15 C16 C17 C18 -3.2(5) . . . . ?
C15 C16 C17 C30 172.9(3) . . . . ?
C16 C17 C18 C19 1.9(5) . . . . ?
C30 C17 C18 C19 -174.1(3) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C17 C18 C19 C21 178.1(3) . . . . ?
C16 C15 C20 C19 0.4(5) . . . . ?
C12 C15 C20 C19 175.9(3) . . . . ?
C18 C19 C20 C15 -1.6(5) . . . . ?
C21 C19 C20 C15 -179.2(3) . . . . ?
C18 C19 C21 C22 -21.1(6) . . . . ?
C20 C19 C21 C22 156.4(4) . . . . ?
C18 C19 C21 C26 158.4(4) . . . . ?
C20 C19 C21 C26 -24.0(5) . . . . ?
C26 C21 C22 C23 -0.9(6) . . . . ?
C19 C21 C22 C23 178.7(4) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C22 C23 C24 N4 -178.4(4) . . . . ?
C23 C24 C25 C26 -0.5(6) . . . . ?
N4 C24 C25 C26 178.7(3) . . . . ?
C24 C25 C26 C21 -0.5(6) . . . . ?
C22 C21 C26 C25 1.2(6) . . . . ?
C19 C21 C26 C25 -178.4(3) . . . . ?
N4 C28 C29 N3 0.6(5) . . . . ?
C16 C17 C30 C35 160.2(4) . . . . ?
C18 C17 C30 C35 -23.8(5) . . . . ?
C16 C17 C30 C31 -23.8(5) . . . . ?
C18 C17 C30 C31 152.1(3) . . . . ?
C35 C30 C31 C32 -0.5(6) . . . . ?
C17 C30 C31 C32 -176.7(3) . . . . ?
C30 C31 C32 C33 0.9(6) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C31 C32 C33 N6 178.2(3) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
N6 C33 C34 C35 -178.5(4) . . . . ?
C31 C30 C35 C34 0.1(6) . . . . ?
C17 C30 C35 C34 176.2(4) . . . . ?
C33 C34 C35 C30 -0.2(7) . . . . ?
N5 C37 C38 N6 -0.2(5) . . . . ?
N2 C8 N1 C6 1.5(5) . . . . ?
N2 C8 N1 Cd1 -171.4(2) . . . . ?
C7 C6 N1 C8 -2.1(5) . . . . ?
C7 C6 N1 Cd1 171.4(3) . . . . ?
N3 Cd1 N1 C8 -90.6(4) 2_665 . . . ?
N5 Cd1 N1 C8 101.8(4) 2_756 . . . ?
O1 Cd1 N1 C8 -175.1(3) . . . . ?
O6 Cd1 N1 C8 -48(3) . . . . ?
O3 Cd1 N1 C8 16.2(4) . . . . ?
N3 Cd1 N1 C6 97.8(3) 2_665 . . . ?
N5 Cd1 N1 C6 -69.9(3) 2_756 . . . ?
O1 Cd1 N1 C6 13.3(3) . . . . ?
O6 Cd1 N1 C6 140(2) . . . . ?
O3 Cd1 N1 C6 -155.4(3) . . . . ?
N1 C8 N2 C7 -0.4(5) . . . . ?
N1 C8 N2 C9 -178.5(3) . . . . ?
C6 C7 N2 C8 -0.9(5) . . . . ?
C6 C7 N2 C9 177.3(4) . . . . ?
C14 C9 N2 C8 35.5(6) . . . . ?
C10 C9 N2 C8 -146.4(4) . . . . ?
C14 C9 N2 C7 -142.3(4) . . . . ?
C10 C9 N2 C7 35.8(6) . . . . ?
N4 C27 N3 C29 0.5(4) . . . . ?
N4 C27 N3 Cd1 -174.7(2) . . . 2_665 ?
C28 C29 N3 C27 -0.7(5) . . . . ?
C28 C29 N3 Cd1 174.8(3) . . . 2_665 ?
N3 C27 N4 C28 -0.1(4) . . . . ?
N3 C27 N4 C24 172.7(3) . . . . ?
C29 C28 N4 C27 -0.3(4) . . . . ?
C29 C28 N4 C24 -173.3(3) . . . . ?
C25 C24 N4 C27 47.5(5) . . . . ?
C23 C24 N4 C27 -133.4(4) . . . . ?
C25 C24 N4 C28 -140.9(4) . . . . ?
C23 C24 N4 C28 38.2(6) . . . . ?
N6 C36 N5 C37 -0.3(4) . . . . ?
N6 C36 N5 Cd1 -164.2(2) . . . 2_756 ?
C38 C37 N5 C36 0.3(5) . . . . ?
C38 C37 N5 Cd1 164.7(3) . . . 2_756 ?
N5 C36 N6 C38 0.2(4) . . . . ?
N5 C36 N6 C33 178.7(3) . . . . ?
C37 C38 N6 C36 0.0(5) . . . . ?
C37 C38 N6 C33 -178.5(4) . . . . ?
C34 C33 N6 C36 -153.5(4) . . . . ?
C32 C33 N6 C36 27.4(5) . . . . ?
C34 C33 N6 C38 24.7(6) . . . . ?
C32 C33 N6 C38 -154.4(4) . . . . ?
O2 C1 O1 Cd1 22.3(5) . . . . ?
C2 C1 O1 Cd1 -155.0(2) . . . . ?
N3 Cd1 O1 C1 77.4(3) 2_665 . . . ?
N1 Cd1 O1 C1 168.4(3) . . . . ?
N5 Cd1 O1 C1 -105.8(3) 2_756 . . . ?
O6 Cd1 O1 C1 -9.7(3) . . . . ?
O3 Cd1 O1 C1 -44.4(4) . . . . ?
O4 N7 O3 Cd1 -166.9(3) . . . . ?
O5 N7 O3 Cd1 15.2(4) . . . . ?
N3 Cd1 O3 N7 37.4(3) 2_665 . . . ?
N1 Cd1 O3 N7 -57.7(3) . . . . ?
N5 Cd1 O3 N7 -143.3(3) 2_756 . . . ?
O1 Cd1 O3 N7 155.8(2) . . . . ?
O6 Cd1 O3 N7 120.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.084
_database_code_depnum_ccdc_archive 'CCDC 971897'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C41H28CdN6O4
_chemical_formula_sum            'C41 H28 Cd N6 O4'
_chemical_formula_weight         781.10

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   10.390(2)
_cell_length_b                   15.238(3)
_cell_length_c                   28.827(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.33(3)
_cell_angle_gamma                90.00
_cell_volume                     4544.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584.0
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40880
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_av_sigmaI/netI    0.1640
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10423
_reflns_number_gt                4901
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1110P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10423
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.2437
_refine_ls_wR_factor_gt          0.2020
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
C4 C 0.4008(7) 0.2179(5) 0.2288(3) 0.0418(19) Uani 1 1 d . . .
C7 C 0.5236(7) 0.1987(5) 0.2076(2) 0.0401(18) Uani 1 1 d . . .
C8 C 0.6448(6) 0.2214(4) 0.2302(3) 0.0374(18) Uani 1 1 d . . .
H8 H 0.6482 0.2470 0.2595 0.045 Uiso 1 1 calc R . .
C9 C 0.5183(7) 0.1558(6) 0.1662(3) 0.069(3) Uani 1 1 d . . .
H9 H 0.4394 0.1367 0.1518 0.082 Uiso 1 1 calc R . .
C12 C 0.6309(9) 0.1407(7) 0.1456(4) 0.098(4) Uani 1 1 d . . .
H12 H 0.6274 0.1115 0.1172 0.117 Uiso 1 1 calc R . .
C13 C 0.7523(7) 0.1692(7) 0.1672(3) 0.071(3) Uani 1 1 d . . .
H13 H 0.8267 0.1619 0.1521 0.085 Uiso 1 1 calc R . .
C14 C 0.7592(7) 0.2072(5) 0.2103(3) 0.0408(18) Uani 1 1 d . . .
C16 C 0.0881(7) 0.4065(5) 0.1859(3) 0.0405(18) Uani 1 1 d . . .
H16 H 0.0350 0.3658 0.1694 0.049 Uiso 1 1 calc R . .
C17 C 0.0476(7) 0.5306(5) 0.1307(2) 0.0424(19) Uani 1 1 d . . .
C18 C 0.1904(8) 0.5284(6) 0.2055(3) 0.063(3) Uani 1 1 d . . .
H18 H 0.2203 0.5859 0.2054 0.075 Uiso 1 1 calc R . .
C19 C 0.2200(8) 0.4673(5) 0.2391(3) 0.060(2) Uani 1 1 d . . .
H19 H 0.2751 0.4756 0.2660 0.072 Uiso 1 1 calc R . .
C20 C -0.8486(7) 0.4638(6) -0.2286(3) 0.053(2) Uani 1 1 d . . .
H20 H -0.9121 0.4687 -0.2534 0.064 Uiso 1 1 calc R . .
C21 C -0.7763(8) 0.5333(5) -0.2106(3) 0.061(2) Uani 1 1 d . . .
H21 H -0.7784 0.5915 -0.2202 0.073 Uiso 1 1 calc R . .
C23 C -0.5966(7) 0.5353(5) -0.1452(3) 0.051(2) Uani 1 1 d . . .
C24 C -0.5919(8) 0.5264(6) -0.0983(3) 0.063(3) Uani 1 1 d . . .
H24 H -0.6548 0.4946 -0.0846 0.075 Uiso 1 1 calc R . .
C25 C -0.7288(8) 0.4087(5) -0.1745(3) 0.054(2) Uani 1 1 d . . .
H25 H -0.6891 0.3682 -0.1537 0.064 Uiso 1 1 calc R . .
C27 C 0.0861(7) 1.1191(5) -0.1575(2) 0.0412(18) Uani 1 1 d . . .
H27 H 0.0063 1.1119 -0.1745 0.049 Uiso 1 1 calc R . .
C28 C 0.2733(9) 1.1646(6) -0.1348(3) 0.074(3) Uani 1 1 d . . .
H28 H 0.3505 1.1958 -0.1333 0.089 Uiso 1 1 calc R . .
C29 C -0.0009(7) 0.4800(5) 0.0934(3) 0.0443(19) Uani 1 1 d . . .
H29 H 0.0070 0.4192 0.0949 0.053 Uiso 1 1 calc R . .
C30 C -0.0613(7) 0.5191(5) 0.0537(2) 0.045(2) Uani 1 1 d . . .
H30 H -0.0962 0.4847 0.0290 0.054 Uiso 1 1 calc R . .
C31 C -0.0694(7) 0.6114(5) 0.0511(2) 0.0405(18) Uani 1 1 d . . .
C32 C -0.0276(8) 0.6603(5) 0.0889(2) 0.049(2) Uani 1 1 d . . .
H32 H -0.0398 0.7208 0.0877 0.059 Uiso 1 1 calc R . .
C33 C 0.0325(8) 0.6233(5) 0.1290(3) 0.050(2) Uani 1 1 d . . .
H33 H 0.0623 0.6581 0.1542 0.060 Uiso 1 1 calc R . .
C34 C -0.1288(7) 0.6533(5) 0.0071(2) 0.0397(18) Uani 1 1 d . . .
C35 C -0.0763(7) 0.7307(4) -0.0087(3) 0.0424(19) Uani 1 1 d . . .
H35 H -0.0079 0.7567 0.0094 0.051 Uiso 1 1 calc R . .
C36 C -0.2327(7) 0.6154(5) -0.0187(2) 0.0396(18) Uani 1 1 d . . .
H36 H -0.2699 0.5648 -0.0079 0.048 Uiso 1 1 calc R . .
C37 C -0.2823(7) 0.6519(5) -0.0607(3) 0.0419(19) Uani 1 1 d . . .
C38 C -0.2249(7) 0.7304(4) -0.0763(3) 0.044(2) Uani 1 1 d . . .
H38 H -0.2570 0.7554 -0.1045 0.053 Uiso 1 1 calc R . .
C39 C -0.1218(7) 0.7702(5) -0.0500(3) 0.043(2) Uani 1 1 d . . .
C40 C 0.2477(9) 1.1022(6) -0.1052(3) 0.086(4) Uani 1 1 d . . .
H40 H 0.3011 1.0826 -0.0797 0.103 Uiso 1 1 calc R . .
C42 C 0.0574(7) 0.9982(5) -0.1022(2) 0.0407(19) Uani 1 1 d . . .
C43 C 0.0801(10) 0.9739(6) -0.0560(3) 0.078(3) Uani 1 1 d . . .
H43 H 0.1355 1.0072 -0.0358 0.093 Uiso 1 1 calc R . .
C44 C -0.0265(7) 0.9481(5) -0.1305(3) 0.055(2) Uani 1 1 d . . .
H44 H -0.0451 0.9636 -0.1616 0.066 Uiso 1 1 calc R . .
C45 C -0.5050(8) 0.5814(5) -0.1663(3) 0.060(2) Uani 1 1 d . . .
H45 H -0.5104 0.5866 -0.1986 0.072 Uiso 1 1 calc R . .
C46 C -0.4048(7) 0.6199(5) -0.1388(3) 0.055(2) Uani 1 1 d . . .
H46 H -0.3424 0.6512 -0.1530 0.066 Uiso 1 1 calc R . .
C47 C -0.4906(8) 0.5661(6) -0.0711(3) 0.064(2) Uani 1 1 d . . .
H47 H -0.4876 0.5607 -0.0388 0.077 Uiso 1 1 calc R . .
C48 C -0.3941(7) 0.6132(5) -0.0900(2) 0.0429(19) Uani 1 1 d . . .
C49 C -0.0830(7) 0.8754(5) -0.1134(3) 0.053(2) Uani 1 1 d . . .
H49 H -0.1378 0.8417 -0.1336 0.063 Uiso 1 1 calc R . .
C50 C 0.0201(10) 0.8994(5) -0.0396(3) 0.081(3) Uani 1 1 d . . .
H50 H 0.0374 0.8834 -0.0085 0.097 Uiso 1 1 calc R . .
C51 C -0.0624(6) 0.8502(5) -0.0678(2) 0.0403(18) Uani 1 1 d . . .
C52 C 0.8892(7) 0.2301(5) 0.2337(3) 0.0397(19) Uani 1 1 d . . .
Cd2 Cd 0.16082(5) 0.25177(3) 0.261272(17) 0.0361(2) Uani 1 1 d . . .
N1 N -0.8177(6) 0.3875(4) -0.2066(2) 0.0429(16) Uani 1 1 d . . .
N2 N -0.6984(6) 0.4939(4) -0.1738(2) 0.0478(17) Uani 1 1 d . . .
N3 N 0.1556(6) 0.3915(4) 0.2266(2) 0.0459(16) Uani 1 1 d . . .
N4 N 0.1082(6) 0.4893(4) 0.17200(19) 0.0404(15) Uani 1 1 d . . .
N5 N 0.1731(6) 1.1776(4) -0.16791(19) 0.0400(15) Uani 1 1 d . . .
N6 N 0.1245(6) 1.0719(4) -0.1202(2) 0.0401(15) Uani 1 1 d . . .
O1 O 0.2969(4) 0.2028(4) 0.20490(18) 0.0515(14) Uani 1 1 d . . .
O2 O 0.4051(5) 0.2530(4) 0.2681(2) 0.0615(16) Uani 1 1 d . . .
O3 O 0.9837(5) 0.2120(4) 0.21330(19) 0.0575(15) Uani 1 1 d . . .
O4 O 0.8929(5) 0.2672(4) 0.2731(2) 0.0604(16) Uani 1 1 d . . .


_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
C4 O1 1.246(8) . ?
C4 O2 1.250(9) . ?
C4 C7 1.493(9) . ?
C7 C9 1.359(10) . ?
C7 C8 1.405(9) . ?
C8 C14 1.384(9) . ?
C8 H8 0.9300 . ?
C9 C12 1.379(11) . ?
C9 H9 0.9300 . ?
C12 C13 1.421(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(10) . ?
C13 H13 0.9300 . ?
C14 C52 1.493(9) . ?
C16 N3 1.331(8) . ?
C16 N4 1.346(8) . ?
C16 H16 0.9300 . ?
C17 C29 1.381(9) . ?
C17 C33 1.421(10) . ?
C17 N4 1.439(8) . ?
C18 C19 1.358(10) . ?
C18 N4 1.365(9) . ?
C18 H18 0.9300 . ?
C19 N3 1.366(9) . ?
C19 H19 0.9300 . ?
C20 N1 1.349(9) . ?
C20 C21 1.372(10) . ?
C20 H20 0.9300 . ?
C21 N2 1.408(9) . ?
C21 H21 0.9300 . ?
C23 C24 1.354(10) . ?
C23 C45 1.371(10) . ?
C23 N2 1.426(9) . ?
C24 C47 1.391(10) . ?
C24 H24 0.9300 . ?
C25 N1 1.285(9) . ?
C25 N2 1.336(9) . ?
C25 H25 0.9300 . ?
C27 N5 1.325(8) . ?
C27 N6 1.323(8) . ?
C27 H27 0.9300 . ?
C28 C40 1.320(11) . ?
C28 N5 1.359(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.411(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(9) . ?
C31 C34 1.501(9) . ?
C32 C33 1.383(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C36 1.380(9) . ?
C34 C35 1.393(9) . ?
C35 C39 1.380(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.427(9) . ?
C37 C48 1.491(9) . ?
C38 C39 1.392(10) . ?
C38 H38 0.9300 . ?
C39 C51 1.479(9) . ?
C40 N6 1.391(9) . ?
C40 H40 0.9300 . ?
C42 C44 1.370(9) . ?
C42 C43 1.381(10) . ?
C42 N6 1.443(8) . ?
C43 C50 1.399(10) . ?
C43 H43 0.9300 . ?
C44 C49 1.367(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.380(10) . ?
C45 H45 0.9300 . ?
C46 C48 1.406(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.386(10) . ?
C47 H47 0.9300 . ?
C49 C51 1.369(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.353(10) . ?
C50 H50 0.9300 . ?
C52 O3 1.222(9) . ?
C52 O4 1.266(9) . ?
Cd2 O3 2.279(5) 1_455 ?
Cd2 N5 2.301(6) 4_576 ?
Cd2 N1 2.318(6) 4_666 ?
Cd2 N3 2.350(6) . ?
Cd2 O1 2.371(5) . ?
Cd2 O2 2.527(5) . ?
N1 Cd2 2.318(6) 4_465 ?
N5 Cd2 2.301(6) 4_575 ?
O3 Cd2 2.279(5) 1_655 ?

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
O1 C4 O2 122.4(6) . . ?
O1 C4 C7 117.9(7) . . ?
O2 C4 C7 119.6(6) . . ?
C9 C7 C8 119.1(7) . . ?
C9 C7 C4 119.1(7) . . ?
C8 C7 C4 121.8(6) . . ?
C14 C8 C7 122.5(7) . . ?
C14 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C7 C9 C12 119.4(7) . . ?
C7 C9 H9 120.3 . . ?
C12 C9 H9 120.3 . . ?
C9 C12 C13 121.0(8) . . ?
C9 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C8 C14 C13 117.9(7) . . ?
C8 C14 C52 123.6(7) . . ?
C13 C14 C52 118.6(7) . . ?
N3 C16 N4 109.9(7) . . ?
N3 C16 H16 125.1 . . ?
N4 C16 H16 125.1 . . ?
C29 C17 C33 119.8(7) . . ?
C29 C17 N4 120.0(7) . . ?
C33 C17 N4 120.1(7) . . ?
C19 C18 N4 106.9(7) . . ?
C19 C18 H18 126.6 . . ?
N4 C18 H18 126.6 . . ?
C18 C19 N3 108.6(7) . . ?
C18 C19 H19 125.7 . . ?
N3 C19 H19 125.7 . . ?
N1 C20 C21 112.9(7) . . ?
N1 C20 H20 123.6 . . ?
C21 C20 H20 123.6 . . ?
C20 C21 N2 102.3(7) . . ?
C20 C21 H21 128.8 . . ?
N2 C21 H21 128.8 . . ?
C24 C23 C45 122.2(7) . . ?
C24 C23 N2 119.3(7) . . ?
C45 C23 N2 118.5(7) . . ?
C23 C24 C47 118.4(7) . . ?
C23 C24 H24 120.8 . . ?
C47 C24 H24 120.8 . . ?
N1 C25 N2 114.2(7) . . ?
N1 C25 H25 122.9 . . ?
N2 C25 H25 122.9 . . ?
N5 C27 N6 112.9(6) . . ?
N5 C27 H27 123.5 . . ?
N6 C27 H27 123.5 . . ?
C40 C28 N5 111.8(7) . . ?
C40 C28 H28 124.1 . . ?
N5 C28 H28 124.1 . . ?
C17 C29 C30 120.4(7) . . ?
C17 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 119.5(7) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 119.5(7) . . ?
C32 C31 C34 121.3(7) . . ?
C30 C31 C34 119.1(7) . . ?
C31 C32 C33 122.2(7) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C17 118.3(7) . . ?
C32 C33 H33 120.8 . . ?
C17 C33 H33 120.8 . . ?
C36 C34 C35 119.2(7) . . ?
C36 C34 C31 121.2(6) . . ?
C35 C34 C31 119.5(6) . . ?
C34 C35 C39 122.6(7) . . ?
C34 C35 H35 118.7 . . ?
C39 C35 H35 118.7 . . ?
C34 C36 C37 120.8(7) . . ?
C34 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 118.5(6) . . ?
C36 C37 C48 122.8(6) . . ?
C38 C37 C48 118.7(7) . . ?
C39 C38 C37 121.1(7) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C35 C39 C38 117.7(6) . . ?
C35 C39 C51 122.6(7) . . ?
C38 C39 C51 119.7(6) . . ?
C28 C40 N6 105.9(7) . . ?
C28 C40 H40 127.1 . . ?
N6 C40 H40 127.1 . . ?
C44 C42 C43 117.8(7) . . ?
C44 C42 N6 121.5(6) . . ?
C43 C42 N6 120.6(7) . . ?
C42 C43 C50 120.2(8) . . ?
C42 C43 H43 119.9 . . ?
C50 C43 H43 119.9 . . ?
C42 C44 C49 120.5(7) . . ?
C42 C44 H44 119.7 . . ?
C49 C44 H44 119.7 . . ?
C23 C45 C46 118.7(7) . . ?
C23 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C45 C46 C48 122.0(7) . . ?
C45 C46 H46 119.0 . . ?
C48 C46 H46 119.0 . . ?
C48 C47 C24 122.7(8) . . ?
C48 C47 H47 118.6 . . ?
C24 C47 H47 118.6 . . ?
C47 C48 C46 116.0(7) . . ?
C47 C48 C37 122.5(7) . . ?
C46 C48 C37 121.5(6) . . ?
C44 C49 C51 122.7(7) . . ?
C44 C49 H49 118.7 . . ?
C51 C49 H49 118.7 . . ?
C51 C50 C43 121.5(8) . . ?
C51 C50 H50 119.2 . . ?
C43 C50 H50 119.2 . . ?
C50 C51 C49 117.2(7) . . ?
C50 C51 C39 120.7(7) . . ?
C49 C51 C39 122.0(6) . . ?
O3 C52 O4 125.0(7) . . ?
O3 C52 C14 117.7(7) . . ?
O4 C52 C14 117.4(7) . . ?
O3 Cd2 N5 129.6(2) 1_455 4_576 ?
O3 Cd2 N1 92.4(2) 1_455 4_666 ?
N5 Cd2 N1 94.5(2) 4_576 4_666 ?
O3 Cd2 N3 89.8(2) 1_455 . ?
N5 Cd2 N3 87.2(2) 4_576 . ?
N1 Cd2 N3 175.4(2) 4_666 . ?
O3 Cd2 O1 89.98(18) 1_455 . ?
N5 Cd2 O1 140.17(19) 4_576 . ?
N1 Cd2 O1 86.8(2) 4_666 . ?
N3 Cd2 O1 89.2(2) . . ?
O3 Cd2 O2 142.89(19) 1_455 . ?
N5 Cd2 O2 87.4(2) 4_576 . ?
N1 Cd2 O2 85.2(2) 4_666 . ?
N3 Cd2 O2 90.6(2) . . ?
O1 Cd2 O2 52.93(18) . . ?
C25 N1 C20 104.2(6) . . ?
C25 N1 Cd2 123.6(5) . 4_465 ?
C20 N1 Cd2 126.2(5) . 4_465 ?
C25 N2 C21 106.4(6) . . ?
C25 N2 C23 126.9(7) . . ?
C21 N2 C23 126.2(6) . . ?
C16 N3 C19 107.0(6) . . ?
C16 N3 Cd2 121.4(5) . . ?
C19 N3 Cd2 131.5(5) . . ?
C16 N4 C18 107.7(6) . . ?
C16 N4 C17 126.0(6) . . ?
C18 N4 C17 126.2(6) . . ?
C27 N5 C28 103.7(6) . . ?
C27 N5 Cd2 122.3(5) . 4_575 ?
C28 N5 Cd2 131.8(5) . 4_575 ?
C27 N6 C40 105.7(6) . . ?
C27 N6 C42 126.5(6) . . ?
C40 N6 C42 127.5(6) . . ?
C4 O1 Cd2 96.0(4) . . ?
C4 O2 Cd2 88.6(4) . . ?
C52 O3 Cd2 106.8(5) . 1_655 ?

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
O1 C4 C7 C9 -8.2(12) . . . . ?
O2 C4 C7 C9 176.0(8) . . . . ?
O1 C4 C7 C8 173.9(7) . . . . ?
O2 C4 C7 C8 -2.0(12) . . . . ?
C9 C7 C8 C14 4.5(12) . . . . ?
C4 C7 C8 C14 -177.5(7) . . . . ?
C8 C7 C9 C12 -4.4(14) . . . . ?
C4 C7 C9 C12 177.6(9) . . . . ?
C7 C9 C12 C13 0.2(17) . . . . ?
C9 C12 C13 C14 4.1(17) . . . . ?
C7 C8 C14 C13 -0.3(12) . . . . ?
C7 C8 C14 C52 -179.5(7) . . . . ?
C12 C13 C14 C8 -3.9(14) . . . . ?
C12 C13 C14 C52 175.4(8) . . . . ?
N4 C18 C19 N3 -0.7(10) . . . . ?
N1 C20 C21 N2 -1.6(10) . . . . ?
C45 C23 C24 C47 0.3(14) . . . . ?
N2 C23 C24 C47 178.9(8) . . . . ?
C33 C17 C29 C30 1.7(11) . . . . ?
N4 C17 C29 C30 179.0(7) . . . . ?
C17 C29 C30 C31 1.9(11) . . . . ?
C29 C30 C31 C32 -5.4(11) . . . . ?
C29 C30 C31 C34 176.9(6) . . . . ?
C30 C31 C32 C33 5.2(12) . . . . ?
C34 C31 C32 C33 -177.1(7) . . . . ?
C31 C32 C33 C17 -1.5(12) . . . . ?
C29 C17 C33 C32 -2.0(11) . . . . ?
N4 C17 C33 C32 -179.3(7) . . . . ?
C32 C31 C34 C36 -141.2(8) . . . . ?
C30 C31 C34 C36 36.5(10) . . . . ?
C32 C31 C34 C35 40.4(10) . . . . ?
C30 C31 C34 C35 -141.9(7) . . . . ?
C36 C34 C35 C39 -1.8(12) . . . . ?
C31 C34 C35 C39 176.6(7) . . . . ?
C35 C34 C36 C37 2.1(11) . . . . ?
C31 C34 C36 C37 -176.3(7) . . . . ?
C34 C36 C37 C38 -1.0(11) . . . . ?
C34 C36 C37 C48 179.8(7) . . . . ?
C36 C37 C38 C39 -0.3(11) . . . . ?
C48 C37 C38 C39 178.9(7) . . . . ?
C34 C35 C39 C38 0.5(11) . . . . ?
C34 C35 C39 C51 -177.3(7) . . . . ?
C37 C38 C39 C35 0.6(11) . . . . ?
C37 C38 C39 C51 178.4(7) . . . . ?
N5 C28 C40 N6 0.9(12) . . . . ?
C44 C42 C43 C50 1.1(14) . . . . ?
N6 C42 C43 C50 -176.3(9) . . . . ?
C43 C42 C44 C49 -1.4(13) . . . . ?
N6 C42 C44 C49 176.0(7) . . . . ?
C24 C23 C45 C46 0.1(14) . . . . ?
N2 C23 C45 C46 -178.6(8) . . . . ?
C23 C45 C46 C48 -0.1(13) . . . . ?
C23 C24 C47 C48 -0.7(14) . . . . ?
C24 C47 C48 C46 0.7(13) . . . . ?
C24 C47 C48 C37 -176.9(8) . . . . ?
C45 C46 C48 C47 -0.3(13) . . . . ?
C45 C46 C48 C37 177.4(8) . . . . ?
C36 C37 C48 C47 29.4(12) . . . . ?
C38 C37 C48 C47 -149.7(8) . . . . ?
C36 C37 C48 C46 -148.1(8) . . . . ?
C38 C37 C48 C46 32.7(11) . . . . ?
C42 C44 C49 C51 1.7(13) . . . . ?
C42 C43 C50 C51 -1.0(16) . . . . ?
C43 C50 C51 C49 1.1(15) . . . . ?
C43 C50 C51 C39 178.2(9) . . . . ?
C44 C49 C51 C50 -1.5(13) . . . . ?
C44 C49 C51 C39 -178.5(8) . . . . ?
C35 C39 C51 C50 -15.1(12) . . . . ?
C38 C39 C51 C50 167.2(8) . . . . ?
C35 C39 C51 C49 161.8(8) . . . . ?
C38 C39 C51 C49 -15.9(12) . . . . ?
C8 C14 C52 O3 177.8(7) . . . . ?
C13 C14 C52 O3 -1.4(11) . . . . ?
C8 C14 C52 O4 -2.4(11) . . . . ?
C13 C14 C52 O4 178.4(8) . . . . ?
N2 C25 N1 C20 0.0(10) . . . . ?
N2 C25 N1 Cd2 154.1(5) . . . 4_465 ?
C21 C20 N1 C25 1.0(10) . . . . ?
C21 C20 N1 Cd2 -152.1(6) . . . 4_465 ?
N1 C25 N2 C21 -1.0(10) . . . . ?
N1 C25 N2 C23 -174.1(7) . . . . ?
C20 C21 N2 C25 1.5(9) . . . . ?
C20 C21 N2 C23 174.6(7) . . . . ?
C24 C23 N2 C25 -56.3(12) . . . . ?
C45 C23 N2 C25 122.4(9) . . . . ?
C24 C23 N2 C21 132.0(9) . . . . ?
C45 C23 N2 C21 -49.3(12) . . . . ?
N4 C16 N3 C19 0.2(9) . . . . ?
N4 C16 N3 Cd2 -175.5(4) . . . . ?
C18 C19 N3 C16 0.3(10) . . . . ?
C18 C19 N3 Cd2 175.5(6) . . . . ?
O3 Cd2 N3 C16 -16.7(6) 1_455 . . . ?
N5 Cd2 N3 C16 -146.4(6) 4_576 . . . ?
N1 Cd2 N3 C16 103(3) 4_666 . . . ?
O1 Cd2 N3 C16 73.3(6) . . . . ?
O2 Cd2 N3 C16 126.2(6) . . . . ?
O3 Cd2 N3 C19 168.7(7) 1_455 . . . ?
N5 Cd2 N3 C19 39.1(7) 4_576 . . . ?
N1 Cd2 N3 C19 -72(3) 4_666 . . . ?
O1 Cd2 N3 C19 -101.3(7) . . . . ?
O2 Cd2 N3 C19 -48.4(7) . . . . ?
N3 C16 N4 C18 -0.6(9) . . . . ?
N3 C16 N4 C17 -177.1(6) . . . . ?
C19 C18 N4 C16 0.8(9) . . . . ?
C19 C18 N4 C17 177.3(7) . . . . ?
C29 C17 N4 C16 -23.6(11) . . . . ?
C33 C17 N4 C16 153.7(7) . . . . ?
C29 C17 N4 C18 160.6(8) . . . . ?
C33 C17 N4 C18 -22.1(11) . . . . ?
N6 C27 N5 C28 0.8(9) . . . . ?
N6 C27 N5 Cd2 165.6(5) . . . 4_575 ?
C40 C28 N5 C27 -1.1(11) . . . . ?
C40 C28 N5 Cd2 -163.7(7) . . . 4_575 ?
N5 C27 N6 C40 -0.3(9) . . . . ?
N5 C27 N6 C42 -174.3(6) . . . . ?
C28 C40 N6 C27 -0.4(11) . . . . ?
C28 C40 N6 C42 173.6(8) . . . . ?
C44 C42 N6 C27 25.7(11) . . . . ?
C43 C42 N6 C27 -157.0(8) . . . . ?
C44 C42 N6 C40 -147.1(9) . . . . ?
C43 C42 N6 C40 30.2(13) . . . . ?
O2 C4 O1 Cd2 -3.3(9) . . . . ?
C7 C4 O1 Cd2 -179.0(6) . . . . ?
O3 Cd2 O1 C4 -177.1(5) 1_455 . . . ?
N5 Cd2 O1 C4 8.4(6) 4_576 . . . ?
N1 Cd2 O1 C4 -84.7(5) 4_666 . . . ?
N3 Cd2 O1 C4 93.0(5) . . . . ?
O2 Cd2 O1 C4 1.7(5) . . . . ?
O1 C4 O2 Cd2 3.1(8) . . . . ?
C7 C4 O2 Cd2 178.7(7) . . . . ?
O3 Cd2 O2 C4 0.3(7) 1_455 . . . ?
N5 Cd2 O2 C4 -177.4(5) 4_576 . . . ?
N1 Cd2 O2 C4 87.9(5) 4_666 . . . ?
N3 Cd2 O2 C4 -90.3(5) . . . . ?
O1 Cd2 O2 C4 -1.7(5) . . . . ?
O4 C52 O3 Cd2 2.6(9) . . . 1_655 ?
C14 C52 O3 Cd2 -177.6(5) . . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.109

# 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 0.500 1.000 0.000 750 200 ' '
2 0.500 0.500 0.500 749 198 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 971898'
