# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H30 Cd5 N26 O14'
_chemical_formula_weight         1732.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   9.9643(5)
_cell_length_b                   11.9760(6)
_cell_length_c                   12.4981(7)
_cell_angle_alpha                67.931(5)
_cell_angle_beta                 76.363(5)
_cell_angle_gamma                80.105(4)
_cell_volume                     1337.44(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7334
_cell_measurement_theta_min      2.9154
_cell_measurement_theta_max      29.2917

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    2.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6178
_exptl_absorpt_correction_T_max  0.7220
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10025
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4695
_reflns_number_gt                4150
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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^)+(0.0641P)^2^+3.0116P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4695
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.0000 1.0000 1.0000 0.01655(14) Uani 1 2 d S . .
Cd2 Cd 0.25100(3) 1.22737(3) 0.97504(3) 0.01528(12) Uani 1 1 d . . .
Cd3 Cd 0.52145(3) 1.28880(3) 0.67102(3) 0.01863(12) Uani 1 1 d . . .
O4 O 0.4985(3) 1.4593(3) 0.7100(3) 0.0205(7) Uani 1 1 d . . .
O2 O -0.0600(3) 1.6835(3) 0.9395(3) 0.0258(8) Uani 1 1 d . . .
O3 O 0.2958(3) 1.3871(3) 0.7978(3) 0.0205(7) Uani 1 1 d . . .
N3 N 0.1902(4) 1.0505(3) 0.8504(4) 0.0191(8) Uani 1 1 d . . .
N5 N 0.1615(4) 0.9469(4) 1.1262(4) 0.0213(9) Uani 1 1 d . . .
N2 N 0.2714(4) 1.1350(3) 0.8335(3) 0.0204(9) Uani 1 1 d . . .
N1 N 0.3675(4) 1.1434(3) 0.7380(4) 0.0203(8) Uani 1 1 d . . .
O1 O 0.0082(3) 1.8047(3) 1.0083(3) 0.0217(7) Uani 1 1 d . . .
N12 N -0.0768(4) 0.3205(4) 1.4043(4) 0.0276(10) Uani 1 1 d . . .
O6 O 0.5149(3) 1.7640(3) 1.0273(3) 0.0247(8) Uani 1 1 d . . .
N7 N 0.3593(4) 0.9669(3) 1.1608(3) 0.0221(9) Uani 1 1 d . . .
N6 N 0.2572(4) 1.0245(4) 1.1053(4) 0.0203(9) Uani 1 1 d . . .
C13 C 0.3820(5) 1.4614(4) 0.7765(4) 0.0185(10) Uani 1 1 d . . .
N10 N -0.2788(4) 0.3271(4) 1.5154(4) 0.0245(9) Uani 1 1 d . . .
N9 N -0.2359(4) 0.4375(4) 1.4754(4) 0.0249(9) Uani 1 1 d . . .
C15 C 0.4259(5) 1.6876(4) 0.9095(4) 0.0184(10) Uani 1 1 d . . .
N11 N -0.1831(4) 0.2545(4) 1.4738(4) 0.0288(10) Uani 1 1 d . . .
C12 C 0.3479(5) 1.5569(4) 0.8315(4) 0.0180(9) Uani 1 1 d . . .
O5 O 0.6624(3) 1.7166(3) 0.8853(3) 0.0277(8) Uani 1 1 d . . .
C11 C 0.2109(5) 1.5952(4) 0.8697(4) 0.0183(10) Uani 1 1 d . . .
H11A H 0.1386 1.5620 0.8602 0.022 Uiso 1 1 calc R . .
C10 C 0.1816(5) 1.6829(4) 0.9219(4) 0.0184(10) Uani 1 1 d . . .
C9 C 0.0344(5) 1.7265(4) 0.9590(4) 0.0188(10) Uani 1 1 d . . .
C1 C 0.2099(5) 0.8404(4) 1.1983(4) 0.0191(10) Uani 1 1 d . . .
C4 C -0.0760(5) 0.6439(5) 1.3670(5) 0.0247(11) Uani 1 1 d . . .
H4A H -0.1637 0.6514 1.4118 0.030 Uiso 1 1 calc R . .
C5 C -0.0258(5) 0.5345(4) 1.3515(4) 0.0228(10) Uani 1 1 d . . .
C2 C 0.1330(5) 0.7316(4) 1.2515(4) 0.0209(10) Uani 1 1 d . . .
C17 C 0.2899(5) 1.7266(4) 0.9437(4) 0.0188(10) Uani 1 1 d . . .
H17A H 0.2699 1.7827 0.9817 0.023 Uiso 1 1 calc R . .
C16 C 0.5415(5) 1.7272(4) 0.9416(4) 0.0210(10) Uani 1 1 d . . .
C3 C 0.0020(5) 0.7420(4) 1.3173(4) 0.0226(10) Uani 1 1 d . . .
H3A H -0.0336 0.8149 1.3280 0.027 Uiso 1 1 calc R . .
C14 C 0.4543(5) 1.6058(4) 0.8505(4) 0.0189(10) Uani 1 1 d . . .
H14A H 0.5460 1.5830 0.8230 0.023 Uiso 1 1 calc R . .
C6 C -0.1115(5) 0.4320(4) 1.4081(4) 0.0210(10) Uani 1 1 d . . .
C20 C 0.4066(6) 0.9240(5) 0.5847(5) 0.0315(12) Uani 1 1 d . . .
H20A H 0.3440 0.8725 0.6412 0.038 Uiso 1 1 calc R . .
C7 C 0.1065(5) 0.5249(5) 1.2857(5) 0.0265(11) Uani 1 1 d . . .
H7A H 0.1425 0.4522 1.2745 0.032 Uiso 1 1 calc R . .
C19 C 0.4254(5) 1.0306(4) 0.5961(5) 0.0235(11) Uani 1 1 d . . .
C21 C 0.4812(6) 0.8945(5) 0.4891(5) 0.0339(13) Uani 1 1 d . . .
H21A H 0.4682 0.8227 0.4821 0.041 Uiso 1 1 calc R . .
C8 C 0.1849(5) 0.6233(4) 1.2367(5) 0.0232(11) Uani 1 1 d . . .
H8A H 0.2735 0.6159 1.1934 0.028 Uiso 1 1 calc R . .
N4 N 0.2310(4) 1.0021(4) 0.7662(4) 0.0248(9) Uani 1 1 d . . .
C18 C 0.3408(5) 1.0601(4) 0.6972(4) 0.0215(10) Uani 1 1 d . . .
N8 N 0.3312(4) 0.8512(3) 1.2212(3) 0.0195(8) Uani 1 1 d . . .
O7 O 0.4140(4) 1.3749(3) 0.5096(3) 0.0256(8) Uiso 1 1 d . . .
N13 N 0.1286(5) 0.1860(5) 1.3079(5) 0.0402(12) Uiso 1 1 d . . .
C23 C 0.0485(7) 0.0808(7) 1.3286(7) 0.0538(18) Uiso 1 1 d . . .
H23A H -0.0155 0.1059 1.2755 0.081 Uiso 1 1 calc R . .
H23B H -0.0018 0.0546 1.4081 0.081 Uiso 1 1 calc R . .
H23C H 0.1119 0.0152 1.3154 0.081 Uiso 1 1 calc R . .
C22 C 0.2252(8) 0.1571(7) 1.3885(7) 0.061(2) Uiso 1 1 d . . .
H22A H 0.2719 0.2271 1.3720 0.092 Uiso 1 1 calc R . .
H22B H 0.2921 0.0921 1.3784 0.092 Uiso 1 1 calc R . .
H22C H 0.1748 0.1330 1.4680 0.092 Uiso 1 1 calc R . .

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 0.0127(2) 0.0163(3) 0.0219(3) -0.0075(2) -0.00331(18) -0.00259(18)
Cd2 0.01288(18) 0.0145(2) 0.0201(2) -0.00704(14) -0.00420(13) -0.00188(13)
Cd3 0.01442(19) 0.0152(2) 0.0260(2) -0.00692(15) -0.00414(14) -0.00082(13)
O4 0.0179(16) 0.0194(17) 0.0237(18) -0.0093(14) -0.0013(14) 0.0003(13)
O2 0.0134(16) 0.032(2) 0.038(2) -0.0184(17) -0.0046(15) -0.0038(14)
O3 0.0237(17) 0.0157(17) 0.0253(18) -0.0086(14) -0.0063(14) -0.0041(13)
N3 0.020(2) 0.016(2) 0.024(2) -0.0095(17) -0.0034(16) -0.0018(16)
N5 0.018(2) 0.019(2) 0.027(2) -0.0083(18) -0.0053(17) -0.0016(16)
N2 0.021(2) 0.018(2) 0.023(2) -0.0070(18) -0.0077(17) 0.0020(16)
N1 0.018(2) 0.017(2) 0.026(2) -0.0081(17) -0.0055(17) 0.0008(16)
O1 0.0180(16) 0.0186(17) 0.0297(19) -0.0119(15) -0.0038(14) 0.0019(13)
N12 0.025(2) 0.024(2) 0.035(3) -0.011(2) -0.0037(19) -0.0061(18)
O6 0.0225(18) 0.0278(19) 0.030(2) -0.0141(16) -0.0077(15) -0.0052(14)
N7 0.019(2) 0.020(2) 0.026(2) -0.0050(18) -0.0052(18) -0.0017(17)
N6 0.0152(19) 0.020(2) 0.024(2) -0.0042(17) -0.0056(16) -0.0042(16)
C13 0.023(2) 0.015(2) 0.018(2) -0.0057(19) -0.0083(19) 0.0027(19)
N10 0.022(2) 0.023(2) 0.028(2) -0.0060(19) -0.0066(18) -0.0062(17)
N9 0.020(2) 0.021(2) 0.032(2) -0.0054(19) -0.0064(18) -0.0032(17)
C15 0.017(2) 0.015(2) 0.024(2) -0.005(2) -0.0074(19) -0.0029(18)
N11 0.025(2) 0.028(2) 0.035(3) -0.011(2) -0.0050(19) -0.0053(18)
C12 0.020(2) 0.014(2) 0.020(2) -0.0058(19) -0.0021(18) -0.0021(18)
O5 0.0139(17) 0.031(2) 0.045(2) -0.0197(18) -0.0084(15) -0.0010(14)
C11 0.015(2) 0.017(2) 0.023(2) -0.008(2) -0.0022(18) -0.0041(18)
C10 0.015(2) 0.018(2) 0.021(2) -0.005(2) -0.0023(18) -0.0033(18)
C9 0.017(2) 0.018(2) 0.021(2) -0.007(2) -0.0035(19) 0.0007(18)
C1 0.015(2) 0.022(3) 0.023(2) -0.011(2) -0.0034(19) -0.0017(18)
C4 0.019(2) 0.025(3) 0.032(3) -0.012(2) -0.004(2) -0.003(2)
C5 0.019(2) 0.022(3) 0.028(3) -0.008(2) -0.008(2) -0.0020(19)
C2 0.017(2) 0.026(3) 0.023(3) -0.007(2) -0.0089(19) -0.0030(19)
C17 0.018(2) 0.013(2) 0.027(3) -0.009(2) -0.0047(19) 0.0002(17)
C16 0.018(2) 0.015(2) 0.031(3) -0.005(2) -0.010(2) -0.0027(18)
C3 0.023(2) 0.016(2) 0.029(3) -0.007(2) -0.007(2) -0.0001(19)
C14 0.013(2) 0.019(2) 0.025(3) -0.008(2) -0.0029(18) 0.0009(18)
C6 0.018(2) 0.021(3) 0.025(3) -0.007(2) -0.010(2) -0.0014(19)
C20 0.031(3) 0.028(3) 0.036(3) -0.013(2) 0.000(2) -0.007(2)
C7 0.024(3) 0.021(3) 0.033(3) -0.008(2) -0.005(2) -0.003(2)
C19 0.021(2) 0.020(3) 0.030(3) -0.009(2) -0.005(2) -0.0022(19)
C21 0.039(3) 0.026(3) 0.040(3) -0.018(3) 0.003(3) -0.010(2)
C8 0.017(2) 0.024(3) 0.029(3) -0.010(2) -0.006(2) 0.0019(19)
N4 0.021(2) 0.023(2) 0.034(2) -0.016(2) -0.0017(18) -0.0037(17)
C18 0.032(3) 0.012(2) 0.022(3) -0.0063(19) -0.006(2) -0.001(2)
N8 0.018(2) 0.017(2) 0.020(2) -0.0024(17) -0.0029(16) -0.0033(16)

_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 O1 2.290(3) 2_587 ?
Cd1 O1 2.290(3) 1_545 ?
Cd1 N3 2.308(4) . ?
Cd1 N3 2.308(4) 2_577 ?
Cd1 N5 2.361(4) . ?
Cd1 N5 2.361(4) 2_577 ?
Cd2 O2 2.259(3) 2_587 ?
Cd2 O3 2.326(3) . ?
Cd2 O6 2.345(3) 2_687 ?
Cd2 N6 2.363(4) . ?
Cd2 N2 2.370(4) . ?
Cd2 O5 2.456(3) 2_687 ?
Cd2 O1 2.625(3) 2_587 ?
Cd2 C16 2.735(5) 2_687 ?
Cd3 O4 2.235(3) . ?
Cd3 N8 2.274(4) 2_677 ?
Cd3 N1 2.303(4) . ?
Cd3 O7 2.314(4) . ?
Cd3 N10 2.403(4) 1_664 ?
O4 C13 1.261(6) . ?
O2 C9 1.257(6) . ?
O2 Cd2 2.259(3) 2_587 ?
O3 C13 1.256(6) . ?
N3 N2 1.328(5) . ?
N3 N4 1.336(6) . ?
N5 C1 1.342(6) . ?
N5 N6 1.358(5) . ?
N2 N1 1.325(5) . ?
N1 C18 1.366(6) . ?
O1 C9 1.263(6) . ?
O1 Cd1 2.290(3) 1_565 ?
O1 Cd2 2.625(3) 2_587 ?
N12 C6 1.337(7) . ?
N12 N11 1.356(6) . ?
O6 C16 1.262(6) . ?
O6 Cd2 2.345(3) 2_687 ?
N7 N6 1.313(6) . ?
N7 N8 1.348(5) . ?
C13 C12 1.497(6) . ?
N10 N11 1.325(6) . ?
N10 N9 1.333(6) . ?
N10 Cd3 2.403(4) 1_446 ?
N9 C6 1.331(6) . ?
C15 C17 1.378(6) . ?
C15 C14 1.391(7) . ?
C15 C16 1.504(6) . ?
C12 C11 1.394(6) . ?
C12 C14 1.400(6) . ?
O5 C16 1.256(6) . ?
O5 Cd2 2.456(3) 2_687 ?
C11 C10 1.390(7) . ?
C11 H11A 0.9300 . ?
C10 C17 1.397(6) . ?
C10 C9 1.496(6) . ?
C1 N8 1.343(6) . ?
C1 C2 1.476(7) . ?
C4 C5 1.387(7) . ?
C4 C3 1.381(7) . ?
C4 H4A 0.9300 . ?
C5 C7 1.391(7) . ?
C5 C6 1.470(7) . ?
C2 C8 1.374(7) . ?
C2 C3 1.382(7) . ?
C17 H17A 0.9300 . ?
C16 Cd2 2.735(5) 2_687 ?
C3 H3A 0.9300 . ?
C14 H14A 0.9300 . ?
C20 C21 1.384(8) . ?
C20 C19 1.384(7) . ?
C20 H20A 0.9300 . ?
C7 C8 1.387(7) . ?
C7 H7A 0.9300 . ?
C19 C21 1.381(7) 2_676 ?
C19 C18 1.471(7) . ?
C21 C19 1.381(7) 2_676 ?
C21 H21A 0.9300 . ?
C8 H8A 0.9300 . ?
N4 C18 1.338(6) . ?
N8 Cd3 2.274(4) 2_677 ?
N13 C22 1.463(9) . ?
N13 C23 1.516(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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 Cd1 O1 180.00(18) 2_587 1_545 ?
O1 Cd1 N3 84.25(12) 2_587 . ?
O1 Cd1 N3 95.75(12) 1_545 . ?
O1 Cd1 N3 95.75(12) 2_587 2_577 ?
O1 Cd1 N3 84.25(12) 1_545 2_577 ?
N3 Cd1 N3 180.000(1) . 2_577 ?
O1 Cd1 N5 87.71(13) 2_587 . ?
O1 Cd1 N5 92.29(13) 1_545 . ?
N3 Cd1 N5 84.98(14) . . ?
N3 Cd1 N5 95.02(14) 2_577 . ?
O1 Cd1 N5 92.29(13) 2_587 2_577 ?
O1 Cd1 N5 87.71(13) 1_545 2_577 ?
N3 Cd1 N5 95.02(14) . 2_577 ?
N3 Cd1 N5 84.98(14) 2_577 2_577 ?
N5 Cd1 N5 180.000(2) . 2_577 ?
O2 Cd2 O3 97.98(13) 2_587 . ?
O2 Cd2 O6 129.03(12) 2_587 2_687 ?
O3 Cd2 O6 82.11(12) . 2_687 ?
O2 Cd2 N6 103.05(13) 2_587 . ?
O3 Cd2 N6 157.11(13) . . ?
O6 Cd2 N6 91.46(13) 2_687 . ?
O2 Cd2 N2 128.98(13) 2_587 . ?
O3 Cd2 N2 77.10(12) . . ?
O6 Cd2 N2 100.97(12) 2_687 . ?
N6 Cd2 N2 82.66(14) . . ?
O2 Cd2 O5 76.64(12) 2_587 2_687 ?
O3 Cd2 O5 104.54(12) . 2_687 ?
O6 Cd2 O5 54.70(11) 2_687 2_687 ?
N6 Cd2 O5 89.16(13) . 2_687 ?
N2 Cd2 O5 154.25(12) . 2_687 ?
O2 Cd2 O1 53.03(11) 2_587 2_587 ?
O3 Cd2 O1 103.13(11) . 2_587 ?
O6 Cd2 O1 174.30(11) 2_687 2_587 ?
N6 Cd2 O1 82.85(12) . 2_587 ?
N2 Cd2 O1 78.29(12) . 2_587 ?
O5 Cd2 O1 124.99(11) 2_687 2_587 ?
O2 Cd2 C16 102.61(13) 2_587 2_687 ?
O3 Cd2 C16 92.68(13) . 2_687 ?
O6 Cd2 C16 27.42(13) 2_687 2_687 ?
N6 Cd2 C16 91.46(13) . 2_687 ?
N2 Cd2 C16 128.15(14) . 2_687 ?
O5 Cd2 C16 27.32(13) 2_687 2_687 ?
O1 Cd2 C16 152.17(13) 2_587 2_687 ?
O4 Cd3 N8 109.52(13) . 2_677 ?
O4 Cd3 N1 127.94(13) . . ?
N8 Cd3 N1 87.92(14) 2_677 . ?
O4 Cd3 O7 94.69(12) . . ?
N8 Cd3 O7 153.17(14) 2_677 . ?
N1 Cd3 O7 86.02(13) . . ?
O4 Cd3 N10 99.22(13) . 1_664 ?
N8 Cd3 N10 84.83(14) 2_677 1_664 ?
N1 Cd3 N10 131.74(14) . 1_664 ?
O7 Cd3 N10 79.88(13) . 1_664 ?
C13 O4 Cd3 106.0(3) . . ?
C9 O2 Cd2 101.0(3) . 2_587 ?
C13 O3 Cd2 123.6(3) . . ?
N2 N3 N4 110.5(4) . . ?
N2 N3 Cd1 124.7(3) . . ?
N4 N3 Cd1 124.8(3) . . ?
C1 N5 N6 105.2(4) . . ?
C1 N5 Cd1 132.8(3) . . ?
N6 N5 Cd1 119.0(3) . . ?
N1 N2 N3 108.9(4) . . ?
N1 N2 Cd2 129.3(3) . . ?
N3 N2 Cd2 121.3(3) . . ?
N2 N1 C18 105.1(4) . . ?
N2 N1 Cd3 119.9(3) . . ?
C18 N1 Cd3 134.8(3) . . ?
C9 O1 Cd1 150.9(3) . 1_565 ?
C9 O1 Cd2 83.8(3) . 2_587 ?
Cd1 O1 Cd2 104.28(12) 1_565 2_587 ?
C6 N12 N11 106.2(4) . . ?
C16 O6 Cd2 93.8(3) . 2_687 ?
N6 N7 N8 108.6(3) . . ?
N7 N6 N5 109.7(4) . . ?
N7 N6 Cd2 125.1(3) . . ?
N5 N6 Cd2 125.0(3) . . ?
O3 C13 O4 122.6(4) . . ?
O3 C13 C12 119.8(4) . . ?
O4 C13 C12 117.6(4) . . ?
N11 N10 N9 109.4(4) . . ?
N11 N10 Cd3 132.5(3) . 1_446 ?
N9 N10 Cd3 116.6(3) . 1_446 ?
C6 N9 N10 106.5(4) . . ?
C17 C15 C14 119.0(4) . . ?
C17 C15 C16 120.5(4) . . ?
C14 C15 C16 120.4(4) . . ?
N10 N11 N12 107.8(4) . . ?
C11 C12 C14 118.4(4) . . ?
C11 C12 C13 121.4(4) . . ?
C14 C12 C13 120.1(4) . . ?
C16 O5 Cd2 88.8(3) . 2_687 ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C10 C17 119.8(4) . . ?
C11 C10 C9 120.0(4) . . ?
C17 C10 C9 120.1(4) . . ?
O1 C9 O2 122.0(4) . . ?
O1 C9 C10 119.8(4) . . ?
O2 C9 C10 118.2(4) . . ?
N5 C1 N8 110.1(4) . . ?
N5 C1 C2 123.9(4) . . ?
N8 C1 C2 125.8(4) . . ?
C5 C4 C3 121.2(5) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C7 118.5(4) . . ?
C4 C5 C6 119.2(4) . . ?
C7 C5 C6 122.3(5) . . ?
C8 C2 C3 119.6(4) . . ?
C8 C2 C1 123.1(4) . . ?
C3 C2 C1 117.3(4) . . ?
C15 C17 C10 120.7(4) . . ?
C15 C17 H17A 119.7 . . ?
C10 C17 H17A 119.7 . . ?
O5 C16 O6 122.5(4) . . ?
O5 C16 C15 118.3(4) . . ?
O6 C16 C15 119.1(4) . . ?
O5 C16 Cd2 63.9(2) . 2_687 ?
O6 C16 Cd2 58.8(2) . 2_687 ?
C15 C16 Cd2 172.6(3) . 2_687 ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C15 C14 C12 121.5(4) . . ?
C15 C14 H14A 119.2 . . ?
C12 C14 H14A 119.2 . . ?
N9 C6 N12 110.0(4) . . ?
N9 C6 C5 123.5(4) . . ?
N12 C6 C5 126.5(4) . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C8 C7 C5 120.1(5) . . ?
C8 C7 H7A 119.9 . . ?
C5 C7 H7A 119.9 . . ?
C21 C19 C20 118.9(5) 2_676 . ?
C21 C19 C18 123.2(4) 2_676 . ?
C20 C19 C18 117.8(5) . . ?
C19 C21 C20 121.4(5) 2_676 . ?
C19 C21 H21A 119.3 2_676 . ?
C20 C21 H21A 119.3 . . ?
C2 C8 C7 120.8(5) . . ?
C2 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C18 N4 N3 104.5(4) . . ?
N4 C18 N1 110.9(4) . . ?
N4 C18 C19 123.6(4) . . ?
N1 C18 C19 125.4(4) . . ?
C1 N8 N7 106.4(4) . . ?
C1 N8 Cd3 130.8(3) . 2_677 ?
N7 N8 Cd3 122.7(3) . 2_677 ?
C22 N13 C23 113.2(5) . . ?
N13 C23 H23A 109.5 . . ?
N13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N13 C22 H22A 109.5 . . ?
N13 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N13 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.765
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.152
_database_code_depnum_ccdc_archive 'CCDC 948126'
#######################################################################
#
#                 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         'C42 H22 Cd5 N24 O14'
_chemical_formula_sum            'C42 H22 Cd5 N24 O14'
_chemical_formula_weight         1648.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   12.0876(5)
_cell_length_b                   13.9694(5)
_cell_length_c                   17.0235(6)
_cell_angle_alpha                91.703(3)
_cell_angle_beta                 110.084(3)
_cell_angle_gamma                100.902(3)
_cell_volume                     2637.00(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7089
_cell_measurement_theta_min      2.5125
_cell_measurement_theta_max      29.1777

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_correction_T_max  0.7196
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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
         1     0.000     0.000     0.000     177.0      22.5
         2     0.500     0.500     0.500     133.5      22.9
_platon_squeeze_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            16405
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0436
_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       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9281
_reflns_number_gt                7856
_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 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^)+(0.0400P)^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       none
_refine_ls_number_reflns         9281
_refine_ls_number_parameters     758
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.25939(3) 0.72026(2) 0.253600(19) 0.01715(9) Uani 1 1 d U . .
Cd2 Cd 0.91584(3) 0.60155(2) 0.13325(2) 0.01776(9) Uani 1 1 d U . .
Cd3 Cd 1.40801(3) 1.14892(2) 0.63400(2) 0.01824(9) Uani 1 1 d U . .
Cd4 Cd 0.87024(3) 0.31269(2) 0.15817(2) 0.01964(10) Uani 1 1 d U . .
Cd5 Cd 0.63400(3) 1.12195(3) 0.36626(2) 0.02165(10) Uani 1 1 d U . .
C1 C 1.1701(4) 0.4029(3) 0.2315(3) 0.0220(11) Uani 1 1 d U . .
C29 C 0.7989(4) 1.0264(3) 0.3368(3) 0.0194(10) Uani 1 1 d U . .
C38 C 0.2912(4) 0.5721(3) -0.1595(3) 0.0198(10) Uani 1 1 d U . .
C27 C 1.0165(4) 1.0291(3) 0.4047(3) 0.0204(10) Uani 1 1 d U . .
H27A H 1.0232 1.0878 0.4349 0.024 Uiso 1 1 calc R . .
C41 C 0.4608(4) 0.3099(3) -0.2552(3) 0.0212(10) Uani 1 1 d U . .
C30 C 0.8975(4) 0.8970(3) 0.2991(3) 0.0200(10) Uani 1 1 d U . .
H30A H 0.8232 0.8650 0.2605 0.024 Uiso 1 1 calc R . .
C26 C 1.1173(4) 0.9882(3) 0.4200(3) 0.0185(10) Uani 1 1 d U . .
C35 C 0.6040(4) 0.5199(3) -0.0824(3) 0.0203(10) Uani 1 1 d U . .
C22 C 1.2084(4) 0.7487(3) 0.0477(3) 0.0207(10) Uani 1 1 d U . .
C11 C 1.1012(5) 0.7108(4) 0.4755(3) 0.0277(12) Uani 1 1 d U . .
H11A H 1.1244 0.7736 0.5033 0.033 Uiso 1 1 calc R . .
C39 C 0.3782(4) 0.4380(3) -0.2010(3) 0.0202(10) Uani 1 1 d U . .
H39A H 0.3016 0.4084 -0.2380 0.024 Uiso 1 1 calc R . .
C25 C 1.2321(4) 1.0335(4) 0.4896(3) 0.0223(11) Uani 1 1 d U . .
C32 C 0.9900(5) 0.7664(3) 0.2567(3) 0.0234(11) Uani 1 1 d U . .
C31 C 0.9991(4) 0.8575(3) 0.3104(3) 0.0188(10) Uani 1 1 d U . .
C40 C 0.4766(4) 0.3973(3) -0.1957(3) 0.0190(10) Uani 1 1 d U . .
C34 C 0.7225(5) 0.5555(4) -0.0115(3) 0.0268(12) Uani 1 1 d U . .
C5 C 1.2883(4) 0.1341(4) 0.2660(3) 0.0264(11) Uani 1 1 d U . .
C33 C 1.1074(4) 0.9026(3) 0.3719(3) 0.0192(10) Uani 1 1 d U . .
H33A H 1.1746 0.8752 0.3813 0.023 Uiso 1 1 calc R . .
C36 C 0.5076(4) 0.5647(3) -0.0925(3) 0.0232(11) Uani 1 1 d U . .
H36A H 0.5188 0.6228 -0.0599 0.028 Uiso 1 1 calc R . .
C42 C 0.5879(4) 0.4372(3) -0.1362(3) 0.0232(11) Uani 1 1 d U . .
H42A H 0.6531 0.4088 -0.1319 0.028 Uiso 1 1 calc R . .
C37 C 0.3955(4) 0.5237(3) -0.1504(3) 0.0179(10) Uani 1 1 d U . .
C28 C 0.9071(4) 0.9842(3) 0.3455(3) 0.0174(10) Uani 1 1 d U . .
C24 C 1.5308(5) 0.8404(4) 0.0630(3) 0.0345(13) Uani 1 1 d U . .
H24A H 1.5927 0.8163 0.0542 0.041 Uiso 1 1 calc R . .
C9 C 1.3032(4) 0.7270(3) 0.4619(3) 0.0207(10) Uani 1 1 d U . .
C14 C 0.8263(5) 0.5083(4) 0.3969(3) 0.0268(12) Uani 1 1 d U . .
C10 C 1.1832(4) 0.6716(3) 0.4511(3) 0.0210(11) Uani 1 1 d U . .
C6 C 1.3293(4) 0.0405(3) 0.2765(3) 0.0203(10) Uani 1 1 d U . .
C2 C 1.2083(4) 0.3086(4) 0.2434(3) 0.0262(11) Uani 1 1 d U . .
C15 C 1.0310(4) 0.5242(4) 0.3929(3) 0.0272(12) Uani 1 1 d U . .
H15A H 1.0078 0.4611 0.3655 0.033 Uiso 1 1 calc R . .
C17 C 1.6652(4) 1.0056(4) 0.1089(3) 0.0257(11) Uani 1 1 d U . .
C21 C 1.3275(4) 0.8127(4) 0.0612(3) 0.0234(11) Uani 1 1 d U . .
C18 C 1.5506(4) 0.9386(4) 0.0933(3) 0.0257(11) Uani 1 1 d U . .
C23 C 1.4185(5) 0.7785(4) 0.0460(3) 0.0293(12) Uani 1 1 d U . .
H23A H 1.4051 0.7137 0.0242 0.035 Uiso 1 1 calc R . .
C20 C 1.3468(5) 0.9105(4) 0.0912(3) 0.0316(13) Uani 1 1 d U . .
H20A H 1.2853 0.9344 0.1009 0.038 Uiso 1 1 calc R . .
C3 C 1.1346(6) 0.2228(5) 0.2475(6) 0.076(3) Uani 1 1 d U . .
H3A H 1.0558 0.2229 0.2433 0.091 Uiso 1 1 calc R . .
C13 C 0.9490(4) 0.5651(4) 0.4164(3) 0.0241(11) Uani 1 1 d U . .
C16 C 1.1460(5) 0.5770(4) 0.4102(3) 0.0272(12) Uani 1 1 d U . .
H16A H 1.2002 0.5491 0.3944 0.033 Uiso 1 1 calc R . .
C19 C 1.4579(5) 0.9724(4) 0.1067(3) 0.0345(13) Uani 1 1 d U . .
H19A H 1.4700 1.0377 0.1264 0.041 Uiso 1 1 calc R . .
C12 C 0.9861(5) 0.6579(4) 0.4591(3) 0.0309(12) Uani 1 1 d U . .
H12A H 0.9328 0.6848 0.4768 0.037 Uiso 1 1 calc R . .
C7 C 1.3624(5) 0.2188(4) 0.2660(3) 0.0339(13) Uiso 1 1 d . . .
H7A H 1.4428 0.2194 0.2746 0.041 Uiso 1 1 calc R . .
C8 C 1.3219(5) 0.3057(4) 0.2534(3) 0.0344(13) Uiso 1 1 d . . .
H8A H 1.3748 0.3628 0.2520 0.041 Uiso 1 1 calc R . .
C4 C 1.1747(6) 0.1369(4) 0.2577(5) 0.069(2) Uani 1 1 d U . .
H4A H 1.1221 0.0795 0.2589 0.083 Uiso 1 1 calc R . .
N23 N 0.6680(4) 0.3938(3) 0.3517(3) 0.0392(12) Uani 1 1 d U . .
N3 N 1.0659(3) 0.5120(3) 0.1980(2) 0.0193(9) Uani 1 1 d U . .
N5 N 1.4437(3) 0.0310(3) 0.3108(2) 0.0221(9) Uani 1 1 d U . .
N2 N 1.2486(4) 0.4881(3) 0.2502(3) 0.0255(9) Uani 1 1 d U . .
N1 N 1.1803(3) 0.5544(3) 0.2273(2) 0.0222(9) Uani 1 1 d U . .
N18 N 1.4648(3) 0.7840(3) 0.4383(2) 0.0232(9) Uani 1 1 d U . .
N17 N 1.3530(3) 0.7259(3) 0.4029(2) 0.0238(9) Uani 1 1 d U . .
N4 N 1.0560(3) 0.4157(3) 0.2003(2) 0.0178(8) Uani 1 1 d U . .
N10 N 1.0301(3) 0.6601(3) -0.0103(2) 0.0255(10) Uani 1 1 d U . .
N9 N 1.0540(3) 0.6711(3) 0.0701(2) 0.0226(9) Uani 1 1 d U . .
N24 N 0.7833(4) 0.4187(3) 0.3564(3) 0.0299(10) Uani 1 1 d U . .
N12 N 1.1671(3) 0.7261(3) 0.1091(2) 0.0218(9) Uani 1 1 d U . .
N16 N 1.6927(4) 1.0991(3) 0.1411(3) 0.0307(10) Uani 1 1 d U . .
N19 N 1.4812(4) 0.8191(3) 0.5141(2) 0.0254(9) Uani 1 1 d U . .
N6 N 1.4380(3) -0.0653(3) 0.3092(2) 0.0217(9) Uani 1 1 d U . .
N7 N 1.3256(3) -0.1109(3) 0.2757(2) 0.0210(9) Uani 1 1 d U . .
N11 N 1.1262(3) 0.7079(3) -0.0266(2) 0.0234(9) Uani 1 1 d U . .
N13 N 1.7604(4) 0.9854(3) 0.0929(3) 0.0361(11) Uani 1 1 d U . .
N20 N 1.3803(4) 0.7846(3) 0.5303(2) 0.0223(9) Uani 1 1 d U . .
N15 N 1.8051(4) 1.1352(3) 0.1420(3) 0.0310(10) Uani 1 1 d U . .
N21 N 0.7379(4) 0.5367(3) 0.4159(3) 0.0354(11) Uani 1 1 d U . .
N14 N 1.8467(4) 1.0678(3) 0.1134(3) 0.0381(12) Uani 1 1 d U . .
N22 N 0.6391(4) 0.4633(4) 0.3870(3) 0.0416(12) Uani 1 1 d U . .
N8 N 1.2541(3) -0.0462(3) 0.2539(2) 0.0245(9) Uani 1 1 d U . .
O3 O 0.6940(3) 0.9744(2) 0.30609(19) 0.0230(7) Uani 1 1 d U . .
O4 O 0.8185(3) 1.1159(2) 0.3654(2) 0.0246(8) Uani 1 1 d U . .
O9 O 0.5504(3) 0.2735(2) -0.2513(2) 0.0268(8) Uani 1 1 d U . .
O11 O 0.1848(3) 0.5241(2) -0.1881(2) 0.0232(7) Uani 1 1 d U . .
O1 O 1.0815(3) 0.7325(2) 0.2670(2) 0.0284(8) Uani 1 1 d U . .
O12 O 0.3160(3) 0.6639(2) -0.1385(2) 0.0280(8) Uani 1 1 d U . .
O6 O 1.3110(3) 0.9839(3) 0.5205(2) 0.0297(8) Uani 1 1 d U . .
O2 O 0.8892(3) 0.7277(3) 0.2032(2) 0.0435(11) Uani 1 1 d U . .
O10 O 0.3584(3) 0.2733(3) -0.3073(2) 0.0341(9) Uani 1 1 d U . .
O5 O 1.2435(3) 1.1211(2) 0.5188(2) 0.0291(8) Uani 1 1 d U . .
O8 O 0.7934(3) 0.4989(3) 0.0104(2) 0.0350(9) Uani 1 1 d U . .
O7 O 0.7430(3) 0.6390(3) 0.0268(2) 0.0395(10) Uani 1 1 d U . .
O2W O 0.8992(3) 0.2887(3) 0.2977(2) 0.0335(9) Uani 1 1 d U . .
H2WB H 0.8798 0.2267 0.3032 0.050 Uiso 1 1 d R . .
H2WA H 0.8546 0.3194 0.3155 0.050 Uiso 1 1 d R . .
O1W O 0.6085(4) 1.1978(3) 0.2461(2) 0.0459(10) Uani 1 1 d U . .
H1WB H 0.6155 1.2590 0.2576 0.069 Uiso 1 1 d R . .
H1WA H 0.5385 1.1742 0.2101 0.069 Uiso 1 1 d R . .

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 0.01228(19) 0.01642(18) 0.01891(18) -0.00340(14) 0.00299(14) -0.00043(14)
Cd2 0.01277(19) 0.01811(18) 0.01898(18) -0.00216(14) 0.00280(14) 0.00121(14)
Cd3 0.01234(19) 0.01801(18) 0.02051(18) -0.00471(14) 0.00231(14) 0.00182(14)
Cd4 0.01562(19) 0.02019(19) 0.02215(19) -0.00183(14) 0.00729(15) 0.00102(15)
Cd5 0.0152(2) 0.02321(19) 0.02503(19) -0.00544(15) 0.00650(15) 0.00290(15)
C1 0.014(3) 0.020(3) 0.030(3) 0.003(2) 0.008(2) 0.002(2)
C29 0.018(3) 0.022(3) 0.020(2) 0.004(2) 0.009(2) 0.004(2)
C38 0.021(3) 0.024(3) 0.019(2) 0.002(2) 0.010(2) 0.008(2)
C27 0.019(3) 0.017(2) 0.024(3) -0.006(2) 0.008(2) 0.001(2)
C41 0.022(3) 0.021(2) 0.022(3) -0.002(2) 0.009(2) 0.005(2)
C30 0.017(3) 0.021(2) 0.019(2) -0.006(2) 0.004(2) 0.002(2)
C26 0.016(3) 0.022(2) 0.015(2) -0.0036(19) 0.0033(19) 0.002(2)
C35 0.017(3) 0.021(2) 0.019(2) -0.002(2) 0.003(2) 0.001(2)
C22 0.021(3) 0.019(2) 0.020(2) 0.002(2) 0.008(2) 0.001(2)
C11 0.026(3) 0.029(3) 0.028(3) -0.001(2) 0.011(2) 0.001(2)
C39 0.017(3) 0.023(3) 0.019(2) 0.001(2) 0.004(2) 0.006(2)
C25 0.015(3) 0.032(3) 0.017(2) 0.002(2) 0.006(2) -0.002(2)
C32 0.029(3) 0.018(2) 0.025(3) -0.001(2) 0.012(2) 0.005(2)
C31 0.018(3) 0.020(2) 0.017(2) -0.0044(19) 0.005(2) 0.004(2)
C40 0.012(2) 0.021(2) 0.021(2) -0.008(2) 0.0036(19) 0.001(2)
C34 0.020(3) 0.032(3) 0.025(3) 0.000(2) 0.008(2) 0.000(2)
C5 0.019(3) 0.021(3) 0.039(3) 0.000(2) 0.011(2) 0.003(2)
C33 0.011(2) 0.025(3) 0.021(2) 0.002(2) 0.0039(19) 0.006(2)
C36 0.023(3) 0.020(3) 0.025(3) -0.007(2) 0.007(2) 0.004(2)
C42 0.019(3) 0.025(3) 0.025(3) -0.001(2) 0.007(2) 0.007(2)
C37 0.016(3) 0.017(2) 0.019(2) -0.0026(19) 0.006(2) 0.003(2)
C28 0.012(2) 0.021(2) 0.020(2) 0.0016(19) 0.0060(19) 0.003(2)
C24 0.025(3) 0.038(3) 0.038(3) 0.000(3) 0.013(3) -0.001(3)
C9 0.022(3) 0.020(2) 0.022(2) 0.004(2) 0.009(2) 0.006(2)
C14 0.028(3) 0.031(3) 0.021(3) 0.005(2) 0.008(2) 0.005(2)
C10 0.022(3) 0.024(3) 0.015(2) 0.002(2) 0.007(2) 0.001(2)
C6 0.012(2) 0.021(3) 0.029(3) 0.002(2) 0.008(2) 0.004(2)
C2 0.021(3) 0.023(3) 0.037(3) 0.007(2) 0.009(2) 0.010(2)
C15 0.027(3) 0.025(3) 0.028(3) 0.000(2) 0.010(2) 0.001(2)
C17 0.021(3) 0.029(3) 0.023(3) 0.007(2) 0.006(2) -0.001(2)
C21 0.020(3) 0.029(3) 0.015(2) 0.001(2) 0.005(2) -0.006(2)
C18 0.024(3) 0.029(3) 0.020(2) 0.002(2) 0.008(2) -0.004(2)
C23 0.025(3) 0.028(3) 0.032(3) -0.003(2) 0.011(2) -0.003(2)
C20 0.029(3) 0.031(3) 0.034(3) -0.004(2) 0.015(3) -0.001(3)
C3 0.029(4) 0.031(4) 0.165(8) 0.011(4) 0.028(5) 0.013(3)
C13 0.025(3) 0.026(3) 0.019(2) 0.007(2) 0.008(2) 0.001(2)
C16 0.030(3) 0.025(3) 0.031(3) 0.004(2) 0.017(2) 0.004(2)
C19 0.037(3) 0.026(3) 0.039(3) -0.006(2) 0.019(3) -0.006(3)
C12 0.031(3) 0.033(3) 0.036(3) 0.004(2) 0.019(3) 0.008(3)
C4 0.030(4) 0.025(3) 0.153(8) 0.018(4) 0.031(4) 0.009(3)
N23 0.031(3) 0.037(3) 0.041(3) -0.003(2) 0.009(2) -0.006(2)
N3 0.016(2) 0.019(2) 0.021(2) -0.0005(17) 0.0052(17) 0.0025(17)
N5 0.019(2) 0.016(2) 0.028(2) -0.0011(17) 0.0042(18) 0.0050(17)
N2 0.016(2) 0.022(2) 0.036(2) 0.0012(19) 0.0061(19) 0.0050(18)
N1 0.013(2) 0.020(2) 0.030(2) -0.0011(18) 0.0054(18) 0.0012(18)
N18 0.016(2) 0.029(2) 0.022(2) -0.0043(18) 0.0066(18) -0.0019(18)
N17 0.019(2) 0.031(2) 0.020(2) -0.0026(18) 0.0069(18) 0.0016(19)
N4 0.016(2) 0.0123(19) 0.022(2) -0.0013(16) 0.0036(17) 0.0028(16)
N10 0.018(2) 0.036(2) 0.018(2) 0.0024(18) 0.0055(18) -0.0014(19)
N9 0.014(2) 0.030(2) 0.020(2) -0.0014(18) 0.0060(17) -0.0030(18)
N24 0.027(3) 0.030(2) 0.028(2) -0.0005(19) 0.009(2) -0.003(2)
N12 0.017(2) 0.027(2) 0.019(2) 0.0000(17) 0.0070(17) -0.0037(18)
N16 0.028(3) 0.031(2) 0.028(2) 0.000(2) 0.011(2) -0.006(2)
N19 0.021(2) 0.028(2) 0.025(2) -0.0046(18) 0.0084(18) -0.0014(19)
N6 0.017(2) 0.016(2) 0.028(2) -0.0007(17) 0.0055(18) 0.0000(18)
N7 0.014(2) 0.014(2) 0.031(2) 0.0014(17) 0.0021(18) 0.0033(17)
N11 0.017(2) 0.029(2) 0.022(2) 0.0022(18) 0.0090(18) -0.0041(18)
N13 0.024(3) 0.027(2) 0.051(3) 0.001(2) 0.012(2) -0.005(2)
N20 0.020(2) 0.024(2) 0.022(2) -0.0022(17) 0.0090(18) -0.0006(18)
N15 0.022(3) 0.033(3) 0.034(2) 0.003(2) 0.009(2) -0.004(2)
N21 0.023(3) 0.040(3) 0.039(3) 0.003(2) 0.010(2) -0.004(2)
N14 0.025(3) 0.031(3) 0.051(3) 0.001(2) 0.010(2) -0.006(2)
N22 0.027(3) 0.045(3) 0.049(3) 0.003(2) 0.013(2) -0.001(2)
N8 0.016(2) 0.024(2) 0.032(2) -0.0013(19) 0.0061(18) 0.0063(19)
O3 0.0131(18) 0.0256(18) 0.0264(18) -0.0003(15) 0.0046(14) -0.0005(15)
O4 0.0234(19) 0.0192(18) 0.0334(19) -0.0036(15) 0.0123(16) 0.0069(15)
O9 0.0197(19) 0.0247(19) 0.037(2) -0.0099(16) 0.0126(16) 0.0039(15)
O11 0.0154(19) 0.0247(18) 0.0308(19) 0.0052(15) 0.0099(15) 0.0037(15)
O1 0.027(2) 0.0249(19) 0.043(2) -0.0001(16) 0.0199(17) 0.0132(16)
O12 0.025(2) 0.0209(18) 0.040(2) -0.0025(16) 0.0125(17) 0.0070(15)
O6 0.020(2) 0.038(2) 0.0264(19) 0.0011(16) 0.0007(15) 0.0080(17)
O2 0.030(2) 0.038(2) 0.047(2) -0.0279(19) -0.0026(19) 0.0058(19)
O10 0.020(2) 0.033(2) 0.039(2) -0.0217(17) 0.0006(17) 0.0054(16)
O5 0.0199(19) 0.030(2) 0.0249(18) -0.0101(16) -0.0042(15) 0.0008(16)
O8 0.023(2) 0.040(2) 0.031(2) -0.0078(17) -0.0039(16) 0.0073(18)
O7 0.029(2) 0.039(2) 0.035(2) -0.0178(18) -0.0034(17) 0.0042(18)
O2W 0.041(2) 0.027(2) 0.033(2) 0.0008(16) 0.0166(18) 0.0013(18)
O1W 0.034(2) 0.046(2) 0.052(3) 0.018(2) 0.009(2) 0.006(2)

_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 O1 2.276(3) . ?
Cd1 O9 2.298(3) 2_765 ?
Cd1 N1 2.300(4) . ?
Cd1 N7 2.318(4) 1_565 ?
Cd1 N12 2.338(4) . ?
Cd1 N17 2.393(4) . ?
Cd2 O2 2.232(3) . ?
Cd2 O11 2.346(3) 2_665 ?
Cd2 O8 2.349(3) . ?
Cd2 N9 2.359(4) . ?
Cd2 N3 2.374(4) . ?
Cd2 O7 2.407(4) . ?
Cd2 C34 2.707(5) . ?
Cd3 O5 2.221(3) . ?
Cd3 O10 2.254(3) 1_666 ?
Cd3 N6 2.327(4) 2_866 ?
Cd3 N18 2.362(4) 2_876 ?
Cd3 O3 2.386(3) 2_776 ?
Cd3 O9 2.481(3) 1_666 ?
Cd3 C41 2.720(4) 1_666 ?
Cd4 O12 2.248(3) 2_665 ?
Cd4 N11 2.266(4) 2_765 ?
Cd4 N4 2.289(4) . ?
Cd4 O2W 2.323(3) . ?
Cd4 N15 2.433(4) 1_445 ?
Cd4 O11 2.576(3) 2_665 ?
Cd4 C38 2.760(5) 2_665 ?
Cd5 N20 2.234(4) 2_776 ?
Cd5 O4 2.253(3) . ?
Cd5 N5 2.265(4) 1_465 ?
Cd5 O1W 2.286(4) . ?
Cd5 O6 2.451(3) 2_776 ?
Cd5 O3 2.602(3) . ?
C1 N2 1.327(6) . ?
C1 N4 1.347(6) . ?
C1 C2 1.473(7) . ?
C29 O3 1.257(5) . ?
C29 O4 1.277(5) . ?
C29 C28 1.497(6) . ?
C38 O11 1.250(5) . ?
C38 O12 1.272(5) . ?
C38 C37 1.505(6) . ?
C38 Cd4 2.760(5) 2_665 ?
C27 C28 1.375(6) . ?
C27 C26 1.391(6) . ?
C27 H27A 0.9300 . ?
C41 O10 1.248(6) . ?
C41 O9 1.264(5) . ?
C41 C40 1.504(6) . ?
C41 Cd3 2.720(4) 1_444 ?
C30 C31 1.396(6) . ?
C30 C28 1.397(6) . ?
C30 H30A 0.9300 . ?
C26 C33 1.391(6) . ?
C26 C25 1.491(6) . ?
C35 C36 1.387(6) . ?
C35 C42 1.393(6) . ?
C35 C34 1.504(6) . ?
C22 N12 1.325(5) . ?
C22 N11 1.339(6) . ?
C22 C21 1.483(6) . ?
C11 C12 1.375(7) . ?
C11 C10 1.390(7) . ?
C11 H11A 0.9300 . ?
C39 C40 1.390(6) . ?
C39 C37 1.393(6) . ?
C39 H39A 0.9300 . ?
C25 O6 1.262(6) . ?
C25 O5 1.271(6) . ?
C32 O1 1.245(6) . ?
C32 O2 1.251(6) . ?
C32 C31 1.508(6) . ?
C31 C33 1.383(6) . ?
C40 C42 1.376(6) . ?
C34 O8 1.245(6) . ?
C34 O7 1.258(6) . ?
C5 C4 1.339(8) . ?
C5 C7 1.343(7) . ?
C5 C6 1.478(7) . ?
C33 H33A 0.9300 . ?
C36 C37 1.375(6) . ?
C36 H36A 0.9300 . ?
C42 H42A 0.9300 . ?
C24 C23 1.395(7) . ?
C24 C18 1.398(7) . ?
C24 H24A 0.9300 . ?
C9 N20 1.337(6) . ?
C9 N17 1.338(6) . ?
C9 C10 1.455(7) . ?
C14 N24 1.331(6) . ?
C14 N21 1.339(6) . ?
C14 C13 1.463(7) . ?
C10 C16 1.392(6) . ?
C6 N8 1.326(6) . ?
C6 N5 1.337(6) . ?
C2 C8 1.333(7) . ?
C2 C3 1.370(8) . ?
C15 C16 1.372(7) . ?
C15 C13 1.394(7) . ?
C15 H15A 0.9300 . ?
C17 N16 1.337(6) . ?
C17 N13 1.346(6) . ?
C17 C18 1.451(7) . ?
C21 C23 1.376(7) . ?
C21 C20 1.393(7) . ?
C18 C19 1.379(7) . ?
C23 H23A 0.9300 . ?
C20 C19 1.387(7) . ?
C20 H20A 0.9300 . ?
C3 C4 1.371(8) . ?
C3 H3A 0.9300 . ?
C13 C12 1.382(7) . ?
C16 H16A 0.9300 . ?
C19 H19A 0.9300 . ?
C12 H12A 0.9300 . ?
C7 C8 1.389(7) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C4 H4A 0.9300 . ?
N23 N22 1.288(6) . ?
N23 N24 1.344(6) . ?
N3 N1 1.308(5) . ?
N3 N4 1.331(5) . ?
N5 N6 1.333(5) . ?
N5 Cd5 2.265(4) 1_645 ?
N2 N1 1.335(5) . ?
N18 N19 1.302(5) . ?
N18 N17 1.358(5) . ?
N18 Cd3 2.362(4) 2_876 ?
N10 N9 1.296(5) . ?
N10 N11 1.346(5) . ?
N9 N12 1.360(5) . ?
N16 N15 1.351(6) . ?
N19 N20 1.346(5) . ?
N6 N7 1.302(5) . ?
N6 Cd3 2.327(4) 2_866 ?
N7 N8 1.340(5) . ?
N7 Cd1 2.318(4) 1_545 ?
N11 Cd4 2.266(4) 2_765 ?
N13 N14 1.344(6) . ?
N20 Cd5 2.234(4) 2_776 ?
N15 N14 1.301(6) . ?
N15 Cd4 2.433(4) 1_665 ?
N21 N22 1.350(6) . ?
O3 Cd3 2.386(3) 2_776 ?
O9 Cd1 2.298(3) 2_765 ?
O9 Cd3 2.481(3) 1_444 ?
O11 Cd2 2.346(3) 2_665 ?
O11 Cd4 2.576(3) 2_665 ?
O12 Cd4 2.248(3) 2_665 ?
O6 Cd5 2.451(3) 2_776 ?
O10 Cd3 2.254(3) 1_444 ?
O2W H2WB 0.8709 . ?
O2W H2WA 0.8703 . ?
O1W H1WB 0.8525 . ?
O1W H1WA 0.8525 . ?

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 Cd1 O9 172.59(11) . 2_765 ?
O1 Cd1 N1 85.50(13) . . ?
O9 Cd1 N1 101.15(12) 2_765 . ?
O1 Cd1 N7 91.12(13) . 1_565 ?
O9 Cd1 N7 82.35(12) 2_765 1_565 ?
N1 Cd1 N7 176.01(13) . 1_565 ?
O1 Cd1 N12 87.79(13) . . ?
O9 Cd1 N12 95.83(12) 2_765 . ?
N1 Cd1 N12 86.19(14) . . ?
N7 Cd1 N12 91.56(13) 1_565 . ?
O1 Cd1 N17 90.75(13) . . ?
O9 Cd1 N17 85.21(12) 2_765 . ?
N1 Cd1 N17 97.39(14) . . ?
N7 Cd1 N17 84.77(14) 1_565 . ?
N12 Cd1 N17 176.02(13) . . ?
O2 Cd2 O11 97.42(13) . 2_665 ?
O2 Cd2 O8 133.39(13) . . ?
O11 Cd2 O8 78.76(12) 2_665 . ?
O2 Cd2 N9 105.25(14) . . ?
O11 Cd2 N9 155.30(13) 2_665 . ?
O8 Cd2 N9 92.32(13) . . ?
O2 Cd2 N3 121.76(13) . . ?
O11 Cd2 N3 76.45(12) 2_665 . ?
O8 Cd2 N3 102.68(13) . . ?
N9 Cd2 N3 83.26(13) . . ?
O2 Cd2 O7 80.40(13) . . ?
O11 Cd2 O7 98.55(12) 2_665 . ?
O8 Cd2 O7 54.95(12) . . ?
N9 Cd2 O7 94.83(13) . . ?
N3 Cd2 O7 157.55(12) . . ?
O2 Cd2 C34 106.75(15) . . ?
O11 Cd2 C34 86.79(13) 2_665 . ?
O8 Cd2 C34 27.36(14) . . ?
N9 Cd2 C34 95.81(13) . . ?
N3 Cd2 C34 130.02(14) . . ?
O7 Cd2 C34 27.69(14) . . ?
O5 Cd3 O10 95.08(12) . 1_666 ?
O5 Cd3 N6 133.94(13) . 2_866 ?
O10 Cd3 N6 130.10(13) 1_666 2_866 ?
O5 Cd3 N18 93.39(13) . 2_876 ?
O10 Cd3 N18 108.28(14) 1_666 2_876 ?
N6 Cd3 N18 81.66(14) 2_866 2_876 ?
O5 Cd3 O3 88.25(12) . 2_776 ?
O10 Cd3 O3 94.20(13) 1_666 2_776 ?
N6 Cd3 O3 80.89(12) 2_866 2_776 ?
N18 Cd3 O3 157.20(12) 2_876 2_776 ?
O5 Cd3 O9 145.28(12) . 1_666 ?
O10 Cd3 O9 54.69(11) 1_666 1_666 ?
N6 Cd3 O9 79.78(12) 2_866 1_666 ?
N18 Cd3 O9 82.46(12) 2_876 1_666 ?
O3 Cd3 O9 108.62(11) 2_776 1_666 ?
O5 Cd3 C41 120.64(13) . 1_666 ?
O10 Cd3 C41 27.06(13) 1_666 1_666 ?
N6 Cd3 C41 105.42(14) 2_866 1_666 ?
N18 Cd3 C41 96.22(13) 2_876 1_666 ?
O3 Cd3 C41 102.49(12) 2_776 1_666 ?
O9 Cd3 C41 27.63(12) 1_666 1_666 ?
O12 Cd4 N11 104.49(13) 2_665 2_765 ?
O12 Cd4 N4 133.32(12) 2_665 . ?
N11 Cd4 N4 89.93(13) 2_765 . ?
O12 Cd4 O2W 90.06(13) 2_665 . ?
N11 Cd4 O2W 160.29(14) 2_765 . ?
N4 Cd4 O2W 89.54(12) . . ?
O12 Cd4 N15 92.92(13) 2_665 1_445 ?
N11 Cd4 N15 84.77(14) 2_765 1_445 ?
N4 Cd4 N15 132.99(14) . 1_445 ?
O2W Cd4 N15 81.23(13) . 1_445 ?
O12 Cd4 O11 53.81(11) 2_665 2_665 ?
N11 Cd4 O11 112.60(12) 2_765 2_665 ?
N4 Cd4 O11 79.59(11) . 2_665 ?
O2W Cd4 O11 86.66(11) . 2_665 ?
N15 Cd4 O11 144.64(12) 1_445 2_665 ?
O12 Cd4 C38 27.03(13) 2_665 2_665 ?
N11 Cd4 C38 109.72(14) 2_765 2_665 ?
N4 Cd4 C38 106.30(13) . 2_665 ?
O2W Cd4 C38 89.31(13) . 2_665 ?
N15 Cd4 C38 119.46(14) 1_445 2_665 ?
O11 Cd4 C38 26.82(12) 2_665 2_665 ?
N20 Cd5 O4 118.74(13) 2_776 . ?
N20 Cd5 N5 100.93(14) 2_776 1_465 ?
O4 Cd5 N5 138.17(12) . 1_465 ?
N20 Cd5 O1W 112.65(14) 2_776 . ?
O4 Cd5 O1W 85.95(13) . . ?
N5 Cd5 O1W 90.92(14) 1_465 . ?
N20 Cd5 O6 81.04(13) 2_776 2_776 ?
O4 Cd5 O6 82.27(11) . 2_776 ?
N5 Cd5 O6 91.90(13) 1_465 2_776 ?
O1W Cd5 O6 165.20(13) . 2_776 ?
N20 Cd5 O3 153.80(13) 2_776 . ?
O4 Cd5 O3 53.69(10) . . ?
N5 Cd5 O3 84.89(12) 1_465 . ?
O1W Cd5 O3 92.60(12) . . ?
O6 Cd5 O3 73.20(11) 2_776 . ?
N2 C1 N4 111.1(4) . . ?
N2 C1 C2 122.3(4) . . ?
N4 C1 C2 126.5(4) . . ?
O3 C29 O4 121.8(4) . . ?
O3 C29 C28 121.3(4) . . ?
O4 C29 C28 116.9(4) . . ?
O11 C38 O12 121.7(4) . . ?
O11 C38 C37 121.2(4) . . ?
O12 C38 C37 117.0(4) . . ?
O11 C38 Cd4 68.4(2) . 2_665 ?
O12 C38 Cd4 53.5(2) . 2_665 ?
C37 C38 Cd4 170.1(3) . 2_665 ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
O10 C41 O9 120.8(4) . . ?
O10 C41 C40 119.3(4) . . ?
O9 C41 C40 119.9(4) . . ?
O10 C41 Cd3 55.2(2) . 1_444 ?
O9 C41 Cd3 65.6(2) . 1_444 ?
C40 C41 Cd3 174.2(3) . 1_444 ?
C31 C30 C28 120.3(4) . . ?
C31 C30 H30A 119.8 . . ?
C28 C30 H30A 119.8 . . ?
C33 C26 C27 118.9(4) . . ?
C33 C26 C25 121.0(4) . . ?
C27 C26 C25 120.0(4) . . ?
C36 C35 C42 119.0(4) . . ?
C36 C35 C34 121.1(4) . . ?
C42 C35 C34 119.8(4) . . ?
N12 C22 N11 110.2(4) . . ?
N12 C22 C21 123.8(4) . . ?
N11 C22 C21 126.0(4) . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C40 C39 C37 119.3(4) . . ?
C40 C39 H39A 120.3 . . ?
C37 C39 H39A 120.3 . . ?
O6 C25 O5 122.1(4) . . ?
O6 C25 C26 120.4(4) . . ?
O5 C25 C26 117.4(4) . . ?
O1 C32 O2 122.5(4) . . ?
O1 C32 C31 119.5(4) . . ?
O2 C32 C31 118.0(4) . . ?
C33 C31 C30 119.0(4) . . ?
C33 C31 C32 120.8(4) . . ?
C30 C31 C32 120.2(4) . . ?
C42 C40 C39 119.9(4) . . ?
C42 C40 C41 120.4(4) . . ?
C39 C40 C41 119.7(4) . . ?
O8 C34 O7 122.5(5) . . ?
O8 C34 C35 118.8(5) . . ?
O7 C34 C35 118.6(5) . . ?
O8 C34 Cd2 60.1(3) . . ?
O7 C34 Cd2 62.8(3) . . ?
C35 C34 Cd2 169.7(3) . . ?
C4 C5 C7 117.6(5) . . ?
C4 C5 C6 120.3(5) . . ?
C7 C5 C6 122.1(5) . . ?
C31 C33 C26 121.1(4) . . ?
C31 C33 H33A 119.4 . . ?
C26 C33 H33A 119.4 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C40 C42 C35 120.7(4) . . ?
C40 C42 H42A 119.6 . . ?
C35 C42 H42A 119.6 . . ?
C36 C37 C39 120.3(4) . . ?
C36 C37 C38 119.8(4) . . ?
C39 C37 C38 119.8(4) . . ?
C27 C28 C30 119.4(4) . . ?
C27 C28 C29 119.0(4) . . ?
C30 C28 C29 121.4(4) . . ?
C23 C24 C18 120.2(5) . . ?
C23 C24 H24A 119.9 . . ?
C18 C24 H24A 119.9 . . ?
N20 C9 N17 109.7(4) . . ?
N20 C9 C10 126.7(4) . . ?
N17 C9 C10 123.6(4) . . ?
N24 C14 N21 108.1(5) . . ?
N24 C14 C13 125.3(5) . . ?
N21 C14 C13 126.6(5) . . ?
C11 C10 C16 118.1(5) . . ?
C11 C10 C9 123.0(4) . . ?
C16 C10 C9 118.8(4) . . ?
N8 C6 N5 111.2(4) . . ?
N8 C6 C5 122.9(4) . . ?
N5 C6 C5 125.8(4) . . ?
C8 C2 C3 117.2(5) . . ?
C8 C2 C1 118.9(5) . . ?
C3 C2 C1 123.9(5) . . ?
C16 C15 C13 119.9(5) . . ?
C16 C15 H15A 120.0 . . ?
C13 C15 H15A 120.0 . . ?
N16 C17 N13 108.5(4) . . ?
N16 C17 C18 124.9(5) . . ?
N13 C17 C18 126.5(5) . . ?
C23 C21 C20 119.6(5) . . ?
C23 C21 C22 122.4(4) . . ?
C20 C21 C22 118.0(4) . . ?
C19 C18 C24 118.8(5) . . ?
C19 C18 C17 119.7(5) . . ?
C24 C18 C17 121.5(5) . . ?
C21 C23 C24 120.3(5) . . ?
C21 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C2 C3 C4 121.3(6) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C12 C13 C15 119.2(5) . . ?
C12 C13 C14 121.3(5) . . ?
C15 C13 C14 119.4(4) . . ?
C15 C16 C10 121.3(5) . . ?
C15 C16 H16A 119.4 . . ?
C10 C16 H16A 119.4 . . ?
C18 C19 C20 121.1(5) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C5 C7 C8 121.5(5) . . ?
C5 C7 H7A 119.2 . . ?
C8 C7 H7A 119.2 . . ?
C2 C8 C7 121.0(5) . . ?
C2 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C5 C4 C3 121.3(6) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
N22 N23 N24 111.0(4) . . ?
N1 N3 N4 108.6(4) . . ?
N1 N3 Cd2 121.2(3) . . ?
N4 N3 Cd2 129.5(3) . . ?
N6 N5 C6 105.2(4) . . ?
N6 N5 Cd5 113.6(3) . 1_645 ?
C6 N5 Cd5 141.2(3) . 1_645 ?
C1 N2 N1 104.3(4) . . ?
N3 N1 N2 110.8(4) . . ?
N3 N1 Cd1 126.4(3) . . ?
N2 N1 Cd1 122.4(3) . . ?
N19 N18 N17 110.1(3) . . ?
N19 N18 Cd3 121.7(3) . 2_876 ?
N17 N18 Cd3 126.1(3) . 2_876 ?
C9 N17 N18 105.2(4) . . ?
C9 N17 Cd1 128.9(3) . . ?
N18 N17 Cd1 116.5(3) . . ?
N3 N4 C1 105.2(4) . . ?
N3 N4 Cd4 120.5(3) . . ?
C1 N4 Cd4 134.3(3) . . ?
N9 N10 N11 108.6(4) . . ?
N10 N9 N12 109.8(3) . . ?
N10 N9 Cd2 122.7(3) . . ?
N12 N9 Cd2 127.5(3) . . ?
C14 N24 N23 106.1(4) . . ?
C22 N12 N9 105.2(4) . . ?
C22 N12 Cd1 133.8(3) . . ?
N9 N12 Cd1 117.9(3) . . ?
C17 N16 N15 105.6(4) . . ?
N18 N19 N20 108.1(4) . . ?
N7 N6 N5 108.9(4) . . ?
N7 N6 Cd3 121.9(3) . 2_866 ?
N5 N6 Cd3 129.0(3) . 2_866 ?
N6 N7 N8 110.3(4) . . ?
N6 N7 Cd1 124.8(3) . 1_545 ?
N8 N7 Cd1 124.9(3) . 1_545 ?
C22 N11 N10 106.2(3) . . ?
C22 N11 Cd4 134.1(3) . 2_765 ?
N10 N11 Cd4 119.0(3) . 2_765 ?
N14 N13 C17 108.0(4) . . ?
C9 N20 N19 106.9(4) . . ?
C9 N20 Cd5 136.1(3) . 2_776 ?
N19 N20 Cd5 111.9(3) . 2_776 ?
N14 N15 N16 110.9(4) . . ?
N14 N15 Cd4 130.1(3) . 1_665 ?
N16 N15 Cd4 116.6(3) . 1_665 ?
C14 N21 N22 108.1(4) . . ?
N15 N14 N13 107.0(4) . . ?
N23 N22 N21 106.8(4) . . ?
C6 N8 N7 104.4(4) . . ?
C29 O3 Cd3 129.7(3) . 2_776 ?
C29 O3 Cd5 83.9(3) . . ?
Cd3 O3 Cd5 96.38(10) 2_776 . ?
C29 O4 Cd5 99.5(3) . . ?
C41 O9 Cd1 153.8(3) . 2_765 ?
C41 O9 Cd3 86.7(3) . 1_444 ?
Cd1 O9 Cd3 107.63(11) 2_765 1_444 ?
C38 O11 Cd2 130.5(3) . 2_665 ?
C38 O11 Cd4 84.8(3) . 2_665 ?
Cd2 O11 Cd4 109.55(11) 2_665 2_665 ?
C32 O1 Cd1 156.7(3) . . ?
C38 O12 Cd4 99.5(3) . 2_665 ?
C25 O6 Cd5 139.1(3) . 2_776 ?
C32 O2 Cd2 106.8(3) . . ?
C41 O10 Cd3 97.7(3) . 1_444 ?
C25 O5 Cd3 105.3(3) . . ?
C34 O8 Cd2 92.5(3) . . ?
C34 O7 Cd2 89.5(3) . . ?
Cd4 O2W H2WB 110.7 . . ?
Cd4 O2W H2WA 110.3 . . ?
H2WB O2W H2WA 108.3 . . ?
Cd5 O1W H1WB 109.1 . . ?
Cd5 O1W H1WA 109.6 . . ?
H1WB O1W H1WA 109.3 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.906
_refine_diff_density_min         -2.861
_refine_diff_density_rms         0.119
_database_code_depnum_ccdc_archive 'CCDC 948127'