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

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#                 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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#  from this site to visualise CIF-encoded structures and 
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data_hct11

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H15 Cd I N6 O6'
_chemical_formula_weight         602.62

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.071(2)
_cell_length_b                   10.4609(11)
_cell_length_c                   20.255(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.0380(10)
_cell_angle_gamma                90.00
_cell_volume                     3865.0(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5045
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.53

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16513
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.63
_reflns_number_total             4488
_reflns_number_gt                3509
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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^)+(0.0287P)^2^+3.7196P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4488
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.12005(17) 0.1885(3) 0.37275(17) 0.0298(7) Uani 1 1 d . . .
C2 C 1.12082(16) 0.6750(3) 0.36952(17) 0.0269(6) Uani 1 1 d . . .
C3 C 1.10934(15) 0.5468(2) 0.33008(16) 0.0243(6) Uani 1 1 d . . .
C4 C 1.08641(16) 0.5447(3) 0.25281(16) 0.0275(6) Uani 1 1 d . . .
H4 H 1.0781 0.6209 0.2260 0.033 Uiso 1 1 calc R . .
C5 C 1.07596(16) 0.4287(3) 0.21563(15) 0.0275(6) Uani 1 1 d . . .
C6 C 1.08740(16) 0.3137(3) 0.25433(16) 0.0289(7) Uani 1 1 d . . .
H6 H 1.0804 0.2366 0.2288 0.035 Uiso 1 1 calc R . .
C7 C 1.10954(15) 0.3147(3) 0.33193(16) 0.0253(6) Uani 1 1 d . . .
C8 C 1.12089(16) 0.4317(3) 0.36958(16) 0.0271(6) Uani 1 1 d . . .
H8 H 1.1363 0.4330 0.4214 0.032 Uiso 1 1 calc R . .
C9 C 0.9827(2) -0.1765(4) 0.4175(2) 0.0533(10) Uani 1 1 d . . .
H9 H 1.0096 -0.2215 0.4628 0.064 Uiso 1 1 calc R . .
C10 C 0.95714(18) -0.0534(3) 0.32715(18) 0.0352(7) Uani 1 1 d . . .
H10 H 0.9599 0.0043 0.2937 0.042 Uiso 1 1 calc R . .
C11 C 0.82172(18) -0.0875(4) 0.25146(18) 0.0455(9) Uani 1 1 d . . .
H11A H 0.8107 -0.1563 0.2152 0.055 Uiso 1 1 calc R . .
H11B H 0.8206 -0.0079 0.2263 0.055 Uiso 1 1 calc R . .
C12 C 0.76452(19) -0.0834(4) 0.27332(19) 0.0475(9) Uani 1 1 d . . .
H12A H 0.7185 -0.0573 0.2295 0.057 Uiso 1 1 calc R . .
H12B H 0.7579 -0.1687 0.2878 0.057 Uiso 1 1 calc R . .
C13 C 0.79607(17) -0.0254(3) 0.40526(17) 0.0351(7) Uani 1 1 d . . .
H13 H 0.7916 -0.1070 0.4207 0.042 Uiso 1 1 calc R . .
C14 C 0.8148(2) 0.1711(3) 0.4026(2) 0.0488(9) Uani 1 1 d . . .
H14 H 0.8264 0.2557 0.4179 0.059 Uiso 1 1 calc R . .
Cd1 Cd 1.136291(12) -0.072041(19) 0.421137(11) 0.02540(7) Uani 1 1 d . . .
I1 I 1.041926(14) 0.42743(2) 0.098829(12) 0.04634(8) Uani 1 1 d . . .
N1 N 1.01415(15) -0.0935(2) 0.39153(15) 0.0354(6) Uani 1 1 d . . .
N2 N 0.91127(17) -0.1893(3) 0.37408(18) 0.0502(8) Uani 1 1 d . . .
N3 N 0.89559(14) -0.1065(3) 0.31661(15) 0.0338(6) Uani 1 1 d . . .
N4 N 0.78250(14) 0.0043(3) 0.33651(14) 0.0360(6) Uani 1 1 d . . .
N5 N 0.7944(2) 0.1317(3) 0.33273(17) 0.0546(9) Uani 1 1 d . . .
N6 N 0.81711(15) 0.0772(2) 0.44976(15) 0.0321(6) Uani 1 1 d . . .
O1 O 1.10419(13) 0.08832(18) 0.33342(13) 0.0373(5) Uani 1 1 d . . .
O2 O 1.14405(15) 0.1872(2) 0.44313(13) 0.0481(6) Uani 1 1 d . . .
O3 O 1.14159(13) 0.6788(2) 0.43957(12) 0.0406(6) Uani 1 1 d . . .
O4 O 1.10830(13) 0.7731(2) 0.32976(12) 0.0380(5) Uani 1 1 d . . .
O1W O 1.25268(12) -0.0581(2) 0.43705(12) 0.0382(5) Uani 1 1 d . . .
H1WA H 1.2814 -0.0970 0.4777 0.057 Uiso 1 1 d R . .
H1WB H 1.2691 0.0152 0.4359 0.057 Uiso 1 1 d R . .
H2WA H 0.8483 0.6818 0.4169 0.057 Uiso 1 1 d R . .
H2WB H 0.8282 0.7084 0.4689 0.057 Uiso 1 1 d R . .
O2W O 0.81730(17) 0.6642(3) 0.42996(16) 0.0634(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0347(17) 0.0227(15) 0.0302(15) 0.0028(12) 0.0150(14) 0.0014(12)
C2 0.0235(15) 0.0239(15) 0.0317(16) -0.0043(12) 0.0126(13) -0.0026(11)
C3 0.0250(15) 0.0184(14) 0.0275(14) -0.0018(11) 0.0117(12) -0.0003(11)
C4 0.0319(16) 0.0215(15) 0.0276(15) 0.0034(11) 0.0138(13) 0.0017(12)
C5 0.0324(16) 0.0281(15) 0.0183(13) 0.0001(12) 0.0098(12) 0.0011(13)
C6 0.0369(18) 0.0196(15) 0.0287(15) -0.0040(12) 0.0154(14) -0.0015(12)
C7 0.0295(16) 0.0182(14) 0.0268(14) 0.0014(11) 0.0129(13) 0.0003(11)
C8 0.0300(16) 0.0241(15) 0.0244(14) 0.0002(12) 0.0115(12) 0.0005(12)
C9 0.043(2) 0.059(2) 0.053(2) 0.0288(19) 0.0205(19) 0.0082(18)
C10 0.0354(18) 0.0391(19) 0.0323(16) 0.0042(14) 0.0178(14) 0.0032(14)
C11 0.0329(18) 0.069(3) 0.0279(17) -0.0144(16) 0.0105(15) -0.0019(17)
C12 0.0327(18) 0.074(3) 0.0283(17) -0.0178(17) 0.0091(15) -0.0002(18)
C13 0.0408(19) 0.0319(17) 0.0316(16) -0.0036(13) 0.0173(15) -0.0005(14)
C14 0.080(3) 0.0296(18) 0.042(2) 0.0038(15) 0.035(2) 0.0040(18)
Cd1 0.03134(13) 0.02037(11) 0.02232(11) 0.00032(8) 0.01181(9) 0.00041(9)
I1 0.06932(18) 0.04212(14) 0.02492(12) 0.00023(9) 0.02158(12) 0.00487(11)
N1 0.0311(14) 0.0373(15) 0.0340(14) 0.0087(12) 0.0134(12) 0.0021(12)
N2 0.0433(18) 0.0504(19) 0.059(2) 0.0140(15) 0.0270(16) -0.0009(14)
N3 0.0325(15) 0.0391(15) 0.0304(13) -0.0068(11) 0.0163(12) 0.0020(12)
N4 0.0323(15) 0.0448(17) 0.0278(13) -0.0066(12) 0.0128(12) 0.0057(12)
N5 0.087(3) 0.0476(19) 0.0367(16) 0.0082(15) 0.0362(18) 0.0139(18)
N6 0.0404(15) 0.0275(14) 0.0276(13) -0.0017(11) 0.0163(12) 0.0002(12)
O1 0.0536(15) 0.0175(10) 0.0351(12) -0.0002(9) 0.0180(11) -0.0022(9)
O2 0.0798(19) 0.0300(13) 0.0319(12) 0.0052(10) 0.0261(13) -0.0004(12)
O3 0.0543(15) 0.0276(12) 0.0262(11) -0.0037(9) 0.0098(11) 0.0085(10)
O4 0.0608(16) 0.0192(11) 0.0410(12) -0.0036(10) 0.0307(12) -0.0049(10)
O1W 0.0338(12) 0.0383(13) 0.0346(12) 0.0061(10) 0.0113(10) -0.0012(10)
O2W 0.098(2) 0.0473(16) 0.0623(17) -0.0111(13) 0.0528(17) -0.0256(15)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.251(4) . ?
C1 O1 1.256(3) . ?
C1 C7 1.514(4) . ?
C2 O4 1.249(3) . ?
C2 O3 1.259(3) . ?
C2 C3 1.517(4) . ?
C3 C4 1.388(4) . ?
C3 C8 1.398(4) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(4) . ?
C5 I1 2.101(3) . ?
C6 C7 1.398(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(4) . ?
C8 H8 0.9300 . ?
C9 N2 1.316(5) . ?
C9 N1 1.348(4) . ?
C9 H9 0.9300 . ?
C10 N1 1.323(4) . ?
C10 N3 1.326(4) . ?
C10 H10 0.9300 . ?
C11 N3 1.465(4) . ?
C11 C12 1.478(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N4 1.462(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N4 1.311(4) . ?
C13 N6 1.327(4) . ?
C13 H13 0.9300 . ?
C14 N5 1.322(4) . ?
C14 N6 1.354(4) . ?
C14 H14 0.9300 . ?
Cd1 O1 2.286(2) . ?
Cd1 N6 2.288(3) 5_756 ?
Cd1 O4 2.303(2) 1_545 ?
Cd1 O1W 2.313(2) . ?
Cd1 N1 2.343(3) . ?
Cd1 O3 2.628(2) 1_545 ?
N2 N3 1.353(4) . ?
N4 N5 1.366(4) . ?
N6 Cd1 2.288(3) 5_756 ?
O3 Cd1 2.628(2) 1_565 ?
O4 Cd1 2.303(2) 1_565 ?
O1W H1WA 0.8426 . ?
O1W H1WB 0.8464 . ?
O2W H2WA 0.8377 . ?
O2W H2WB 0.8418 . ?

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
O2 C1 O1 122.8(3) . . ?
O2 C1 C7 119.8(3) . . ?
O1 C1 C7 117.5(3) . . ?
O4 C2 O3 122.9(3) . . ?
O4 C2 C3 117.4(3) . . ?
O3 C2 C3 119.7(3) . . ?
C4 C3 C8 119.6(2) . . ?
C4 C3 C2 118.8(2) . . ?
C8 C3 C2 121.6(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 I1 119.3(2) . . ?
C6 C5 I1 119.6(2) . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 119.3(2) . . ?
C6 C7 C1 118.9(2) . . ?
C8 C7 C1 121.8(3) . . ?
C3 C8 C7 120.6(3) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N2 C9 N1 115.2(3) . . ?
N2 C9 H9 122.4 . . ?
N1 C9 H9 122.4 . . ?
N1 C10 N3 111.0(3) . . ?
N1 C10 H10 124.5 . . ?
N3 C10 H10 124.5 . . ?
N3 C11 C12 113.1(3) . . ?
N3 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N4 C12 C11 112.8(3) . . ?
N4 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N4 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N4 C13 N6 110.6(3) . . ?
N4 C13 H13 124.7 . . ?
N6 C13 H13 124.7 . . ?
N5 C14 N6 114.0(3) . . ?
N5 C14 H14 123.0 . . ?
N6 C14 H14 123.0 . . ?
O1 Cd1 N6 134.14(8) . 5_756 ?
O1 Cd1 O4 91.97(8) . 1_545 ?
N6 Cd1 O4 133.84(8) 5_756 1_545 ?
O1 Cd1 O1W 86.71(8) . . ?
N6 Cd1 O1W 91.36(9) 5_756 . ?
O4 Cd1 O1W 89.05(8) 1_545 . ?
O1 Cd1 N1 90.66(9) . . ?
N6 Cd1 N1 94.49(9) 5_756 . ?
O4 Cd1 N1 85.44(9) 1_545 . ?
O1W Cd1 N1 173.81(8) . . ?
O1 Cd1 O3 144.43(7) . 1_545 ?
N6 Cd1 O3 81.42(8) 5_756 1_545 ?
O4 Cd1 O3 52.56(7) 1_545 1_545 ?
O1W Cd1 O3 94.36(7) . 1_545 ?
N1 Cd1 O3 84.52(8) . 1_545 ?
C10 N1 C9 102.0(3) . . ?
C10 N1 Cd1 124.1(2) . . ?
C9 N1 Cd1 130.8(2) . . ?
C9 N2 N3 102.4(3) . . ?
C10 N3 N2 109.4(3) . . ?
C10 N3 C11 126.9(3) . . ?
N2 N3 C11 123.6(3) . . ?
C13 N4 N5 110.0(3) . . ?
C13 N4 C12 127.2(3) . . ?
N5 N4 C12 122.5(3) . . ?
C14 N5 N4 102.4(3) . . ?
C13 N6 C14 103.0(3) . . ?
C13 N6 Cd1 124.3(2) . 5_756 ?
C14 N6 Cd1 131.9(2) . 5_756 ?
C1 O1 Cd1 103.76(18) . . ?
C2 O3 Cd1 84.55(17) . 1_565 ?
C2 O4 Cd1 99.99(17) . 1_565 ?
Cd1 O1W H1WA 107.4 . . ?
Cd1 O1W H1WB 118.2 . . ?
H1WA O1W H1WB 111.1 . . ?
H2WA O2W H2WB 106.6 . . ?

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
O4 C2 C3 C4 0.6(4) . . . . ?
O3 C2 C3 C4 180.0(3) . . . . ?
O4 C2 C3 C8 -179.1(3) . . . . ?
O3 C2 C3 C8 0.4(4) . . . . ?
C8 C3 C4 C5 -0.7(4) . . . . ?
C2 C3 C4 C5 179.6(3) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C3 C4 C5 I1 -179.6(2) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
I1 C5 C6 C7 -179.6(2) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C5 C6 C7 C1 178.6(3) . . . . ?
O2 C1 C7 C6 175.7(3) . . . . ?
O1 C1 C7 C6 -3.9(4) . . . . ?
O2 C1 C7 C8 -4.7(5) . . . . ?
O1 C1 C7 C8 175.6(3) . . . . ?
C4 C3 C8 C7 0.0(4) . . . . ?
C2 C3 C8 C7 179.6(3) . . . . ?
C6 C7 C8 C3 0.9(4) . . . . ?
C1 C7 C8 C3 -178.7(3) . . . . ?
N3 C11 C12 N4 49.8(4) . . . . ?
N3 C10 N1 C9 1.6(4) . . . . ?
N3 C10 N1 Cd1 163.4(2) . . . . ?
N2 C9 N1 C10 -0.3(4) . . . . ?
N2 C9 N1 Cd1 -160.3(3) . . . . ?
O1 Cd1 N1 C10 20.7(3) . . . . ?
N6 Cd1 N1 C10 155.1(3) 5_756 . . . ?
O4 Cd1 N1 C10 -71.2(3) 1_545 . . . ?
O3 Cd1 N1 C10 -124.0(3) 1_545 . . . ?
O1 Cd1 N1 C9 176.9(3) . . . . ?
N6 Cd1 N1 C9 -48.7(3) 5_756 . . . ?
O4 Cd1 N1 C9 85.0(3) 1_545 . . . ?
O3 Cd1 N1 C9 32.2(3) 1_545 . . . ?
N1 C9 N2 N3 -1.1(4) . . . . ?
N1 C10 N3 N2 -2.4(4) . . . . ?
N1 C10 N3 C11 -178.8(3) . . . . ?
C9 N2 N3 C10 2.1(4) . . . . ?
C9 N2 N3 C11 178.6(3) . . . . ?
C12 C11 N3 C10 -142.4(3) . . . . ?
C12 C11 N3 N2 41.7(4) . . . . ?
N6 C13 N4 N5 0.0(4) . . . . ?
N6 C13 N4 C12 174.1(3) . . . . ?
C11 C12 N4 C13 -114.2(4) . . . . ?
C11 C12 N4 N5 59.2(4) . . . . ?
N6 C14 N5 N4 0.7(4) . . . . ?
C13 N4 N5 C14 -0.4(4) . . . . ?
C12 N4 N5 C14 -174.8(3) . . . . ?
N4 C13 N6 C14 0.4(4) . . . . ?
N4 C13 N6 Cd1 -170.3(2) . . . 5_756 ?
N5 C14 N6 C13 -0.7(4) . . . . ?
N5 C14 N6 Cd1 169.0(2) . . . 5_756 ?
O2 C1 O1 Cd1 -3.2(4) . . . . ?
C7 C1 O1 Cd1 176.4(2) . . . . ?
N6 Cd1 O1 C1 1.9(3) 5_756 . . . ?
O4 Cd1 O1 C1 -175.7(2) 1_545 . . . ?
O1W Cd1 O1 C1 -86.8(2) . . . . ?
N1 Cd1 O1 C1 98.8(2) . . . . ?
O3 Cd1 O1 C1 -179.70(18) 1_545 . . . ?
O4 C2 O3 Cd1 -0.9(3) . . . 1_565 ?
C3 C2 O3 Cd1 179.7(2) . . . 1_565 ?
O3 C2 O4 Cd1 1.0(3) . . . 1_565 ?
C3 C2 O4 Cd1 -179.6(2) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 816409'
#######################################################################
#
#                 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_hct24

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H19 Cd I N2 O5'
_chemical_formula_weight         618.68

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/C

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

_cell_length_a                   14.4247(16)
_cell_length_b                   19.279(2)
_cell_length_c                   16.6099(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.928(2)
_cell_angle_gamma                90.00
_cell_volume                     4502.0(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4377
_cell_measurement_theta_min      2.369
_cell_measurement_theta_max      24.524

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            19537
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.51
_reflns_number_total             5168
_reflns_number_gt                3727
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'


_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.
The components of the (anisotropic) displacement parameters in the direction of the bond Cd1--O2 are restrained to be equal within an effective standard deviation 0.002.
The water H-atoms were located in a difference Fourier map, and were
refined with distance restraints of O--H 0.84+-0.01 \%A and H--H 1.39+-0.01 \%A); their temperature factors were tied by a factor of 1.5 times.
;
_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^)+(0.0444P)^2^+15.4893P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5168
_refine_ls_number_parameters     271
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.036
_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
C1 C 0.8875(3) 0.3587(3) -0.1100(3) 0.0502(12) Uani 1 1 d . . .
C2 C 0.8640(3) 0.4440(3) -0.3976(3) 0.0481(11) Uani 1 1 d . . .
C3 C 0.8687(3) 0.3837(2) -0.3389(3) 0.0383(9) Uani 1 1 d . . .
C4 C 0.8622(3) 0.3160(3) -0.3682(3) 0.0491(12) Uani 1 1 d . . .
H4 H 0.8556 0.3069 -0.4242 0.059 Uiso 1 1 calc R . .
C5 C 0.8657(4) 0.2623(3) -0.3120(4) 0.0553(13) Uani 1 1 d . . .
C6 C 0.8750(3) 0.2744(3) -0.2284(3) 0.0527(12) Uani 1 1 d . . .
H6 H 0.8766 0.2376 -0.1919 0.063 Uiso 1 1 calc R . .
C7 C 0.8820(3) 0.3429(2) -0.1998(3) 0.0418(10) Uani 1 1 d . . .
C8 C 0.8791(3) 0.3961(2) -0.2555(3) 0.0393(10) Uani 1 1 d . . .
H8 H 0.8842 0.4416 -0.2365 0.047 Uiso 1 1 calc R . .
C9 C 1.1722(4) 0.0344(2) 0.4312(3) 0.0554(13) Uani 1 1 d . . .
H9 H 1.2140 0.0072 0.4095 0.066 Uiso 1 1 calc R . .
C10 C 1.0757(4) 0.0273(3) 0.3989(4) 0.0597(14) Uani 1 1 d . . .
H10 H 1.0539 -0.0035 0.3558 0.072 Uiso 1 1 calc R . .
C11 C 1.0118(4) 0.0659(3) 0.4307(4) 0.0589(14) Uani 1 1 d . . .
C12 C 1.0491(4) 0.1105(3) 0.4951(4) 0.0623(14) Uani 1 1 d . . .
H12 H 1.0087 0.1370 0.5191 0.075 Uiso 1 1 calc R . .
C13 C 1.1459(4) 0.1156(3) 0.5235(3) 0.0549(12) Uani 1 1 d . . .
H13 H 1.1692 0.1461 0.5666 0.066 Uiso 1 1 calc R . .
C14 C 0.9068(4) 0.0613(3) 0.3919(4) 0.077(2) Uani 1 1 d . . .
H14A H 0.8705 0.0762 0.4314 0.092 Uiso 1 1 calc R . .
H14B H 0.8899 0.0135 0.3770 0.092 Uiso 1 1 calc R . .
C15 C 0.8818(3) 0.1075(3) 0.3139(4) 0.0598(14) Uani 1 1 d . . .
H15A H 0.9258 0.0976 0.2789 0.072 Uiso 1 1 calc R . .
H15B H 0.8183 0.0961 0.2831 0.072 Uiso 1 1 calc R . .
C16 C 0.8863(4) 0.1840(3) 0.3346(3) 0.0561(13) Uani 1 1 d . . .
H16A H 0.8366 0.1941 0.3637 0.067 Uiso 1 1 calc R . .
H16B H 0.9467 0.1931 0.3725 0.067 Uiso 1 1 calc R . .
C17 C 0.8760(3) 0.2339(2) 0.2632(3) 0.0443(11) Uani 1 1 d . . .
C18 C 0.8842(3) 0.3040(3) 0.2805(3) 0.0507(12) Uani 1 1 d . . .
H18 H 0.8926 0.3195 0.3347 0.061 Uiso 1 1 calc R . .
C19 C 0.8798(4) 0.3511(3) 0.2172(3) 0.0536(12) Uani 1 1 d . . .
H19 H 0.8854 0.3981 0.2302 0.064 Uiso 1 1 calc R . .
C20 C 0.8583(3) 0.2647(2) 0.1212(3) 0.0490(11) Uani 1 1 d . . .
H20 H 0.8491 0.2505 0.0664 0.059 Uiso 1 1 calc R . .
C21 C 0.8615(3) 0.2150(2) 0.1812(3) 0.0502(12) Uani 1 1 d . . .
H21 H 0.8539 0.1685 0.1665 0.060 Uiso 1 1 calc R . .
Cd1 Cd 0.87631(2) 0.415216(17) 0.041277(19) 0.04237(12) Uani 1 1 d U . .
I1 I 0.85067(5) 0.16058(2) -0.35831(4) 0.1301(3) Uani 1 1 d . . .
N1 N 0.8679(3) 0.33219(19) 0.1379(2) 0.0453(9) Uani 1 1 d . . .
N2 N 1.2082(3) 0.0788(2) 0.4924(2) 0.0473(9) Uani 1 1 d . . .
O1 O 0.8914(3) 0.42225(19) -0.0898(2) 0.0588(9) Uani 1 1 d . . .
O2 O 0.8851(3) 0.3113(2) -0.0610(2) 0.0697(10) Uani 1 1 d U . .
O3 O 0.8741(3) 0.5026(2) -0.3652(2) 0.0715(11) Uani 1 1 d . . .
O4 O 0.8500(3) 0.4334(2) -0.4732(2) 0.0694(11) Uani 1 1 d . . .
O1W O 1.0413(2) 0.43571(19) 0.0852(2) 0.0574(9) Uani 1 1 d D . .
H1WB H 1.0687 0.4288 0.0458 0.086 Uiso 1 1 d RD . .
H1WA H 1.0448 0.4781 0.0989 0.086 Uiso 1 1 d RD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.047(3) 0.064(3) 0.041(3) 0.006(2) 0.011(2) -0.004(2)
C2 0.042(2) 0.060(3) 0.043(3) 0.010(2) 0.010(2) 0.005(2)
C3 0.036(2) 0.045(2) 0.035(2) -0.0010(19) 0.0113(17) -0.0003(18)
C4 0.051(3) 0.058(3) 0.043(3) -0.015(2) 0.022(2) -0.010(2)
C5 0.066(3) 0.037(2) 0.073(4) -0.011(2) 0.038(3) -0.004(2)
C6 0.056(3) 0.042(3) 0.069(3) 0.008(2) 0.032(3) 0.006(2)
C7 0.040(2) 0.047(3) 0.040(2) 0.002(2) 0.0111(19) -0.0006(19)
C8 0.036(2) 0.039(2) 0.042(2) -0.0023(18) 0.0059(18) -0.0021(17)
C9 0.062(3) 0.038(3) 0.062(3) 0.001(2) 0.005(3) 0.006(2)
C10 0.058(3) 0.041(3) 0.070(4) 0.009(2) -0.008(3) 0.000(2)
C11 0.049(3) 0.055(3) 0.071(4) 0.038(3) 0.009(2) 0.002(2)
C12 0.062(3) 0.068(4) 0.062(3) 0.018(3) 0.025(3) 0.012(3)
C13 0.061(3) 0.057(3) 0.047(3) 0.006(2) 0.013(2) 0.005(3)
C14 0.053(3) 0.070(4) 0.103(5) 0.050(4) 0.007(3) -0.006(3)
C15 0.040(3) 0.058(3) 0.078(4) 0.030(3) 0.007(2) 0.003(2)
C16 0.053(3) 0.065(3) 0.054(3) 0.026(3) 0.020(2) 0.013(2)
C17 0.039(2) 0.046(3) 0.049(3) 0.012(2) 0.0116(19) 0.0048(19)
C18 0.062(3) 0.052(3) 0.038(3) 0.001(2) 0.013(2) 0.003(2)
C19 0.077(3) 0.041(3) 0.045(3) 0.004(2) 0.017(2) 0.001(2)
C20 0.064(3) 0.040(2) 0.040(2) 0.001(2) 0.007(2) -0.001(2)
C21 0.061(3) 0.037(2) 0.052(3) 0.006(2) 0.011(2) 0.000(2)
Cd1 0.0542(2) 0.03894(19) 0.03343(17) 0.00334(14) 0.00870(13) -0.00358(15)
I1 0.2082(7) 0.0505(3) 0.1706(6) -0.0435(3) 0.1252(6) -0.0279(3)
N1 0.065(2) 0.038(2) 0.035(2) 0.0055(16) 0.0149(18) -0.0002(18)
N2 0.051(2) 0.044(2) 0.046(2) 0.0067(18) 0.0095(18) 0.0042(18)
O1 0.075(2) 0.064(2) 0.0386(18) -0.0052(17) 0.0165(16) -0.0151(19)
O2 0.103(3) 0.062(2) 0.048(2) 0.0065(15) 0.025(2) 0.005(2)
O3 0.106(3) 0.045(2) 0.060(2) 0.0118(18) 0.011(2) -0.002(2)
O4 0.073(2) 0.098(3) 0.039(2) 0.0119(19) 0.0153(17) 0.010(2)
O1W 0.060(2) 0.064(2) 0.050(2) 0.0047(17) 0.0153(16) -0.0088(17)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.230(6) . ?
C1 O1 1.268(6) . ?
C1 C7 1.507(7) . ?
C2 O4 1.243(6) . ?
C2 O3 1.245(6) . ?
C2 C3 1.510(7) . ?
C3 C8 1.381(6) . ?
C3 C4 1.387(7) . ?
C4 C5 1.388(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(7) . ?
C5 I1 2.100(5) . ?
C6 C7 1.400(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(6) . ?
C8 H8 0.9300 . ?
C9 N2 1.342(6) . ?
C9 C10 1.381(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(8) . ?
C11 C14 1.511(7) . ?
C12 C13 1.373(7) . ?
C12 H12 0.9300 . ?
C13 N2 1.336(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.546(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.512(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.509(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C21 1.380(7) . ?
C17 C18 1.382(7) . ?
C18 C19 1.379(7) . ?
C18 H18 0.9300 . ?
C19 N1 1.341(6) . ?
C19 H19 0.9300 . ?
C20 N1 1.330(6) . ?
C20 C21 1.377(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
Cd1 O3 2.225(4) 6_566 ?
Cd1 O1 2.240(3) . ?
Cd1 N1 2.289(4) . ?
Cd1 O1W 2.361(3) . ?
Cd1 N2 2.382(4) 8_455 ?
Cd1 O2 2.648(4) . ?
N2 Cd1 2.382(4) 8_556 ?
O3 Cd1 2.225(4) 6_565 ?
O1W H1WB 0.8478 . ?
O1W H1WA 0.8467 . ?

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
O2 C1 O1 123.3(5) . . ?
O2 C1 C7 120.1(5) . . ?
O1 C1 C7 116.5(4) . . ?
O4 C2 O3 124.3(5) . . ?
O4 C2 C3 119.9(5) . . ?
O3 C2 C3 115.8(4) . . ?
C8 C3 C4 119.9(4) . . ?
C8 C3 C2 119.6(4) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 122.0(4) . . ?
C6 C5 I1 120.2(4) . . ?
C4 C5 I1 117.7(4) . . ?
C5 C6 C7 118.9(5) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 C1 120.1(4) . . ?
C6 C7 C1 120.8(4) . . ?
C7 C8 C3 121.7(4) . . ?
C7 C8 H8 119.1 . . ?
C3 C8 H8 119.1 . . ?
N2 C9 C10 122.8(5) . . ?
N2 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 117.0(5) . . ?
C10 C11 C14 119.8(6) . . ?
C12 C11 C14 123.1(6) . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N2 C13 C12 123.4(5) . . ?
N2 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C11 C14 C15 110.3(4) . . ?
C11 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C11 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 112.4(5) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 116.9(5) . . ?
C17 C16 H16A 108.1 . . ?
C15 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
C15 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C21 C17 C18 116.7(4) . . ?
C21 C17 C16 125.0(5) . . ?
C18 C17 C16 118.2(5) . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N1 C19 C18 122.9(5) . . ?
N1 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N1 C20 C21 122.9(5) . . ?
N1 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C17 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
C17 C21 H21 119.8 . . ?
O3 Cd1 O1 130.94(15) 6_566 . ?
O3 Cd1 N1 89.84(15) 6_566 . ?
O1 Cd1 N1 139.09(14) . . ?
O3 Cd1 O1W 80.56(15) 6_566 . ?
O1 Cd1 O1W 88.85(13) . . ?
N1 Cd1 O1W 96.20(13) . . ?
O3 Cd1 N2 91.78(15) 6_566 8_455 ?
O1 Cd1 N2 88.79(14) . 8_455 ?
N1 Cd1 N2 93.62(14) . 8_455 ?
O1W Cd1 N2 167.50(13) . 8_455 ?
O3 Cd1 O2 175.76(13) 6_566 . ?
O1 Cd1 O2 52.65(12) . . ?
N1 Cd1 O2 86.46(13) . . ?
O1W Cd1 O2 97.77(13) . . ?
N2 Cd1 O2 90.53(13) 8_455 . ?
C20 N1 C19 117.2(4) . . ?
C20 N1 Cd1 123.8(3) . . ?
C19 N1 Cd1 118.9(3) . . ?
C13 N2 C9 116.9(4) . . ?
C13 N2 Cd1 124.4(3) . 8_556 ?
C9 N2 Cd1 118.7(3) . 8_556 ?
C1 O1 Cd1 101.0(3) . . ?
C1 O2 Cd1 82.8(3) . . ?
C2 O3 Cd1 111.2(3) . 6_565 ?
Cd1 O1W H1WB 110.3 . . ?
Cd1 O1W H1WA 103.8 . . ?
H1WB O1W H1WA 110.3 . . ?

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
O4 C2 C3 C8 -176.4(4) . . . . ?
O3 C2 C3 C8 2.9(6) . . . . ?
O4 C2 C3 C4 3.2(7) . . . . ?
O3 C2 C3 C4 -177.5(5) . . . . ?
C8 C3 C4 C5 0.4(7) . . . . ?
C2 C3 C4 C5 -179.2(4) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C3 C4 C5 I1 177.8(3) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
I1 C5 C6 C7 -178.1(3) . . . . ?
C5 C6 C7 C8 0.2(7) . . . . ?
C5 C6 C7 C1 177.1(4) . . . . ?
O2 C1 C7 C8 176.2(4) . . . . ?
O1 C1 C7 C8 -1.6(7) . . . . ?
O2 C1 C7 C6 -0.6(7) . . . . ?
O1 C1 C7 C6 -178.4(4) . . . . ?
C6 C7 C8 C3 0.5(7) . . . . ?
C1 C7 C8 C3 -176.4(4) . . . . ?
C4 C3 C8 C7 -0.8(6) . . . . ?
C2 C3 C8 C7 178.8(4) . . . . ?
N2 C9 C10 C11 -1.2(8) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C9 C10 C11 C14 176.2(5) . . . . ?
C10 C11 C12 C13 1.1(7) . . . . ?
C14 C11 C12 C13 -175.3(5) . . . . ?
C11 C12 C13 N2 -0.5(8) . . . . ?
C10 C11 C14 C15 -80.7(7) . . . . ?
C12 C11 C14 C15 95.7(7) . . . . ?
C11 C14 C15 C16 -71.5(7) . . . . ?
C14 C15 C16 C17 172.1(4) . . . . ?
C15 C16 C17 C21 1.1(7) . . . . ?
C15 C16 C17 C18 -177.1(4) . . . . ?
C21 C17 C18 C19 -1.4(7) . . . . ?
C16 C17 C18 C19 176.9(4) . . . . ?
C17 C18 C19 N1 -0.1(8) . . . . ?
N1 C20 C21 C17 -0.6(8) . . . . ?
C18 C17 C21 C20 1.7(7) . . . . ?
C16 C17 C21 C20 -176.4(5) . . . . ?
C21 C20 N1 C19 -0.9(7) . . . . ?
C21 C20 N1 Cd1 174.3(4) . . . . ?
C18 C19 N1 C20 1.2(8) . . . . ?
C18 C19 N1 Cd1 -174.2(4) . . . . ?
O3 Cd1 N1 C20 174.2(4) 6_566 . . . ?
O1 Cd1 N1 C20 -9.9(5) . . . . ?
O1W Cd1 N1 C20 -105.3(4) . . . . ?
N2 Cd1 N1 C20 82.4(4) 8_455 . . . ?
O2 Cd1 N1 C20 -7.9(4) . . . . ?
O3 Cd1 N1 C19 -10.7(4) 6_566 . . . ?
O1 Cd1 N1 C19 165.2(3) . . . . ?
O1W Cd1 N1 C19 69.8(4) . . . . ?
N2 Cd1 N1 C19 -102.5(4) 8_455 . . . ?
O2 Cd1 N1 C19 167.2(4) . . . . ?
C12 C13 N2 C9 -1.0(7) . . . . ?
C12 C13 N2 Cd1 -179.0(4) . . . 8_556 ?
C10 C9 N2 C13 1.8(7) . . . . ?
C10 C9 N2 Cd1 179.9(4) . . . 8_556 ?
O2 C1 O1 Cd1 -5.8(6) . . . . ?
C7 C1 O1 Cd1 171.9(3) . . . . ?
O3 Cd1 O1 C1 180.0(3) 6_566 . . . ?
N1 Cd1 O1 C1 5.4(4) . . . . ?
O1W Cd1 O1 C1 103.5(3) . . . . ?
N2 Cd1 O1 C1 -88.7(3) 8_455 . . . ?
O2 Cd1 O1 C1 2.8(3) . . . . ?
O1 C1 O2 Cd1 4.9(5) . . . . ?
C7 C1 O2 Cd1 -172.8(4) . . . . ?
O1 Cd1 O2 C1 -2.9(3) . . . . ?
N1 Cd1 O2 C1 178.8(3) . . . . ?
O1W Cd1 O2 C1 -85.5(3) . . . . ?
N2 Cd1 O2 C1 85.2(3) 8_455 . . . ?
O4 C2 O3 Cd1 -5.0(6) . . . 6_565 ?
C3 C2 O3 Cd1 175.7(3) . . . 6_565 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 816413'
#######################################################################
#
#                 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_14

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 Cd I N6 O6'
_chemical_formula_weight         677.70

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'
I I -0.4742 1.8119 '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                   10.3338(16)
_cell_length_b                   10.7432(16)
_cell_length_c                   14.173(2)
_cell_angle_alpha                71.448(2)
_cell_angle_beta                 86.073(2)
_cell_angle_gamma                73.862(2)
_cell_volume                     1432.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2114
_cell_measurement_theta_min      2.4936
_cell_measurement_theta_max      21.3857

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             658
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            10485
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4990
_reflns_number_gt                3410
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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^)+(0.1537P)^2^+2.2845P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4990
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.2308
_refine_ls_wR_factor_gt          0.2082
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
C1 C 0.8631(9) -0.2306(10) 0.9963(7) 0.047(2) Uani 1 1 d . . .
C2 C 1.3551(9) -0.2354(9) 1.0043(7) 0.044(2) Uani 1 1 d . . .
C3 C 0.9791(8) -0.2041(9) 1.0390(7) 0.042(2) Uani 1 1 d . . .
C4 C 1.1089(8) -0.2324(9) 1.0032(7) 0.042(2) Uani 1 1 d . . .
H4 H 1.1260 -0.2705 0.9517 0.050 Uiso 1 1 calc R . .
C5 C 1.2123(8) -0.2056(8) 1.0416(6) 0.0371(18) Uani 1 1 d . . .
C6 C 1.1859(9) -0.1459(9) 1.1209(7) 0.045(2) Uani 1 1 d . . .
H6 H 1.2535 -0.1246 1.1478 0.054 Uiso 1 1 calc R . .
C7 C 1.0573(9) -0.1219(10) 1.1552(7) 0.046(2) Uani 1 1 d . . .
C8 C 0.9534(8) -0.1452(9) 1.1130(7) 0.044(2) Uani 1 1 d . . .
H8 H 0.8659 -0.1207 1.1350 0.052 Uiso 1 1 calc R . .
H19 H 0.1518 0.3662 0.2280 0.052 Uiso 1 1 d R . .
C9 C 0.4713(9) 0.0493(10) 0.8393(7) 0.046(2) Uani 1 1 d . . .
H9 H 0.4155 0.0518 0.8935 0.055 Uiso 1 1 calc R . .
C10 C 0.6175(11) -0.0117(14) 0.7404(8) 0.068(3) Uani 1 1 d . . .
H10 H 0.6852 -0.0663 0.7130 0.081 Uiso 1 1 calc R . .
C11 C 0.3981(12) 0.2964(11) 0.7424(8) 0.064(3) Uani 1 1 d . . .
H11A H 0.4594 0.3487 0.7462 0.077 Uiso 1 1 calc R . .
H11B H 0.3321 0.3030 0.7940 0.077 Uiso 1 1 calc R . .
C12 C 0.3265(11) 0.3585(11) 0.6422(8) 0.059(3) Uani 1 1 d . . .
C13 C 0.2383(12) 0.3003(13) 0.6152(9) 0.071(3) Uani 1 1 d . . .
H13 H 0.2217 0.2219 0.6596 0.086 Uiso 1 1 calc R . .
C14 C 0.1737(11) 0.3564(13) 0.5228(9) 0.070(3) Uani 1 1 d . . .
H14 H 0.1136 0.3157 0.5065 0.084 Uiso 1 1 calc R . .
C15 C 0.3461(14) 0.4746(13) 0.5765(8) 0.074(3) Uani 1 1 d . . .
H15 H 0.4009 0.5194 0.5944 0.089 Uiso 1 1 calc R . .
C16 C 0.1966(11) 0.4695(11) 0.4560(7) 0.058(3) Uani 1 1 d . . .
C17 C 0.2849(14) 0.5271(13) 0.4823(9) 0.077(4) Uani 1 1 d . . .
H17 H 0.3045 0.6029 0.4364 0.093 Uiso 1 1 calc R . .
C18 C 0.1344(13) 0.5230(14) 0.3504(8) 0.077(3) Uani 1 1 d . . .
H18B H 0.0569 0.4886 0.3507 0.092 Uiso 1 1 calc R . .
H18A H 0.1035 0.6218 0.3301 0.092 Uiso 1 1 calc R . .
C19 C 0.2224(10) 0.4062(14) 0.2254(9) 0.071(3) Uani 1 1 d . . .
C20 C 0.4018(11) 0.4657(11) 0.1900(8) 0.058(3) Uani 1 1 d . . .
Cd1 Cd 0.62284(6) -0.27544(7) 0.94832(5) 0.0446(3) Uani 1 1 d . . .
I1 I 1.01338(7) -0.03138(9) 1.27000(6) 0.0723(3) Uani 1 1 d . . .
N1 N 0.5606(8) -0.0616(9) 0.8290(6) 0.057(2) Uani 1 1 d . . .
N2 N 0.4740(8) 0.1536(8) 0.7619(6) 0.0520(19) Uani 1 1 d . . .
N3 N 0.5692(10) 0.1192(11) 0.6970(7) 0.072(3) Uani 1 1 d . . .
N4 N 0.2295(8) 0.4820(9) 0.2798(6) 0.054(2) Uani 1 1 d . . .
N5 N 0.3415(10) 0.5231(9) 0.2584(7) 0.063(2) Uani 1 1 d . . .
N6 N 0.3285(8) 0.3917(9) 0.1669(6) 0.054(2) Uani 1 1 d . . .
O1 O 0.7503(6) -0.2040(7) 1.0345(5) 0.0536(17) Uani 1 1 d . . .
O2 O 0.8822(6) -0.2784(8) 0.9240(6) 0.065(2) Uani 1 1 d . . .
O3 O 1.4391(6) -0.1929(7) 1.0365(5) 0.0526(16) Uani 1 1 d . . .
O4 O 1.3844(6) -0.3043(7) 0.9448(5) 0.0522(16) Uani 1 1 d . . .
O1W O 0.9240(9) 0.4299(14) 0.1655(10) 0.147(6) Uani 1 1 d . . .
H1WB H 0.9496 0.4973 0.1273 0.220 Uiso 1 1 d R . .
H1WA H 0.9875 0.3571 0.1727 0.220 Uiso 1 1 d R . .
O2W O 0.6778(6) -0.4798(7) 1.0758(5) 0.0567(17) Uani 1 1 d . . .
H2WB H 0.7495 -0.4853 1.1051 0.085 Uiso 1 1 d R . .
H2WA H 0.6990 -0.5155 1.0292 0.085 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
C1 0.033(5) 0.060(6) 0.055(6) -0.019(5) -0.001(4) -0.019(4)
C2 0.035(4) 0.049(5) 0.046(5) -0.014(4) 0.008(4) -0.012(4)
C3 0.031(4) 0.047(5) 0.049(5) -0.017(4) -0.006(4) -0.009(4)
C4 0.033(4) 0.048(5) 0.049(5) -0.023(4) -0.001(4) -0.007(4)
C5 0.025(4) 0.044(5) 0.045(5) -0.017(4) 0.008(3) -0.012(3)
C6 0.033(4) 0.045(5) 0.059(6) -0.020(4) -0.005(4) -0.009(4)
C7 0.038(5) 0.059(6) 0.045(5) -0.028(4) 0.010(4) -0.009(4)
C8 0.027(4) 0.053(5) 0.053(5) -0.026(4) 0.006(4) -0.005(4)
C9 0.040(5) 0.061(6) 0.046(5) -0.027(5) 0.004(4) -0.015(4)
C10 0.052(6) 0.094(9) 0.061(7) -0.030(6) 0.020(5) -0.024(6)
C11 0.080(8) 0.071(7) 0.050(6) -0.024(5) 0.004(5) -0.028(6)
C12 0.063(6) 0.072(7) 0.047(6) -0.031(5) 0.005(5) -0.012(5)
C13 0.074(8) 0.082(8) 0.062(7) -0.024(6) 0.012(6) -0.028(6)
C14 0.056(7) 0.100(9) 0.063(7) -0.031(7) -0.007(5) -0.026(6)
C15 0.103(10) 0.074(8) 0.051(6) -0.012(6) -0.005(6) -0.037(7)
C16 0.059(6) 0.069(7) 0.043(5) -0.028(5) -0.001(5) 0.001(5)
C17 0.109(10) 0.070(7) 0.053(7) -0.019(6) 0.005(7) -0.025(7)
C18 0.071(8) 0.088(8) 0.057(7) -0.028(6) -0.007(6) 0.007(6)
C19 0.036(5) 0.108(9) 0.072(7) -0.033(7) 0.010(5) -0.017(6)
C20 0.059(6) 0.064(6) 0.059(6) -0.034(5) 0.001(5) -0.011(5)
Cd1 0.0305(4) 0.0625(5) 0.0513(5) -0.0326(3) 0.0056(3) -0.0132(3)
I1 0.0597(5) 0.1070(7) 0.0790(6) -0.0659(5) 0.0204(4) -0.0298(4)
N1 0.045(4) 0.071(5) 0.058(5) -0.027(4) 0.001(4) -0.012(4)
N2 0.058(5) 0.055(5) 0.048(5) -0.020(4) 0.003(4) -0.019(4)
N3 0.072(6) 0.083(7) 0.057(6) -0.026(5) 0.020(5) -0.013(5)
N4 0.050(5) 0.069(5) 0.044(4) -0.033(4) 0.000(4) -0.001(4)
N5 0.080(6) 0.066(5) 0.055(5) -0.032(4) 0.009(5) -0.024(5)
N6 0.045(4) 0.077(6) 0.058(5) -0.045(4) 0.012(4) -0.020(4)
O1 0.029(3) 0.077(4) 0.068(4) -0.039(4) 0.008(3) -0.018(3)
O2 0.040(4) 0.103(6) 0.076(5) -0.058(4) 0.005(3) -0.024(4)
O3 0.030(3) 0.079(4) 0.064(4) -0.037(4) 0.006(3) -0.022(3)
O4 0.037(3) 0.066(4) 0.066(4) -0.038(4) 0.016(3) -0.016(3)
O1W 0.061(6) 0.227(14) 0.202(13) -0.170(12) -0.028(7) 0.007(7)
O2W 0.047(4) 0.065(4) 0.066(4) -0.031(4) 0.002(3) -0.016(3)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.249(11) . ?
C1 O2 1.266(12) . ?
C1 C3 1.511(11) . ?
C2 O3 1.256(11) . ?
C2 O4 1.260(11) . ?
C2 C5 1.516(11) . ?
C3 C8 1.364(12) . ?
C3 C4 1.389(12) . ?
C4 C5 1.367(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.438(13) . ?
C6 C7 1.367(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(12) . ?
C7 I1 2.111(9) . ?
C8 H8 0.9300 . ?
C9 N2 1.301(12) . ?
C9 N1 1.332(12) . ?
C9 H9 0.9300 . ?
C10 N3 1.306(15) . ?
C10 N1 1.363(13) . ?
C10 H10 0.9300 . ?
C11 N2 1.462(14) . ?
C11 C12 1.508(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C15 1.357(16) . ?
C12 C13 1.374(16) . ?
C13 C14 1.385(16) . ?
C13 H13 0.9300 . ?
C14 C16 1.351(16) . ?
C14 H14 0.9300 . ?
C15 C17 1.393(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(17) . ?
C16 C18 1.537(14) . ?
C17 H17 0.9300 . ?
C18 N4 1.438(14) . ?
C18 H18B 0.9700 . ?
C18 H18A 0.9700 . ?
C19 N4 1.305(15) . ?
C19 N6 1.332(13) . ?
C19 H19 0.9384 . ?
C20 N5 1.339(13) . ?
C20 N6 1.360(13) . ?
Cd1 O1 2.279(6) . ?
Cd1 N6 2.306(8) 2_656 ?
Cd1 O2W 2.309(7) . ?
Cd1 N1 2.326(9) . ?
Cd1 O3 2.323(6) 1_455 ?
Cd1 O4 2.574(6) 1_455 ?
N2 N3 1.357(12) . ?
N4 N5 1.333(12) . ?
N6 Cd1 2.306(8) 2_656 ?
O3 Cd1 2.323(6) 1_655 ?
O4 Cd1 2.573(6) 1_655 ?
O1W H1WB 0.8516 . ?
O1W H1WA 0.8524 . ?
O2W H2WB 0.8524 . ?
O2W H2WA 0.8521 . ?

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 C1 O2 122.2(8) . . ?
O1 C1 C3 117.9(8) . . ?
O2 C1 C3 119.9(8) . . ?
O3 C2 O4 123.4(8) . . ?
O3 C2 C5 118.1(8) . . ?
O4 C2 C5 118.5(8) . . ?
C8 C3 C4 119.1(8) . . ?
C8 C3 C1 118.3(8) . . ?
C4 C3 C1 122.5(8) . . ?
C5 C4 C3 121.8(8) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.2(7) . . ?
C4 C5 C2 123.1(8) . . ?
C6 C5 C2 117.7(7) . . ?
C7 C6 C5 117.2(8) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C6 C7 C8 122.6(9) . . ?
C6 C7 I1 118.4(7) . . ?
C8 C7 I1 118.8(6) . . ?
C3 C8 C7 120.0(8) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
N2 C9 N1 109.4(9) . . ?
N2 C9 H9 125.3 . . ?
N1 C9 H9 125.3 . . ?
N3 C10 N1 114.5(10) . . ?
N3 C10 H10 122.7 . . ?
N1 C10 H10 122.7 . . ?
N2 C11 C12 113.3(9) . . ?
N2 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C15 C12 C13 117.9(11) . . ?
C15 C12 C11 121.0(11) . . ?
C13 C12 C11 121.1(11) . . ?
C12 C13 C14 121.2(12) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C16 C14 C13 120.9(11) . . ?
C16 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C12 C15 C17 120.4(12) . . ?
C12 C15 H15 119.8 . . ?
C17 C15 H15 119.8 . . ?
C14 C16 C17 118.1(10) . . ?
C14 C16 C18 120.4(11) . . ?
C17 C16 C18 121.3(11) . . ?
C16 C17 C15 121.3(12) . . ?
C16 C17 H17 119.3 . . ?
C15 C17 H17 119.3 . . ?
N4 C18 C16 111.7(9) . . ?
N4 C18 H18B 109.3 . . ?
C16 C18 H18B 109.3 . . ?
N4 C18 H18A 109.3 . . ?
C16 C18 H18A 109.3 . . ?
H18B C18 H18A 107.9 . . ?
N4 C19 N6 111.6(10) . . ?
N4 C19 H19 124.0 . . ?
N6 C19 H19 124.4 . . ?
N5 C20 N6 111.7(10) . . ?
O1 Cd1 N6 133.7(3) . 2_656 ?
O1 Cd1 O2W 85.8(2) . . ?
N6 Cd1 O2W 90.1(3) 2_656 . ?
O1 Cd1 N1 91.9(3) . . ?
N6 Cd1 N1 94.2(3) 2_656 . ?
O2W Cd1 N1 175.6(3) . . ?
O1 Cd1 O3 87.5(2) . 1_455 ?
N6 Cd1 O3 138.7(2) 2_656 1_455 ?
O2W Cd1 O3 90.2(2) . 1_455 ?
N1 Cd1 O3 86.0(3) . 1_455 ?
O1 Cd1 O4 140.5(2) . 1_455 ?
N6 Cd1 O4 85.2(2) 2_656 1_455 ?
O2W Cd1 O4 88.1(2) . 1_455 ?
N1 Cd1 O4 91.4(3) . 1_455 ?
O3 Cd1 O4 53.5(2) 1_455 1_455 ?
C9 N1 C10 102.6(9) . . ?
C9 N1 Cd1 126.6(7) . . ?
C10 N1 Cd1 130.0(8) . . ?
C9 N2 N3 111.7(8) . . ?
C9 N2 C11 128.8(9) . . ?
N3 N2 C11 119.3(9) . . ?
C10 N3 N2 101.7(9) . . ?
C19 N4 N5 109.2(8) . . ?
C19 N4 C18 128.4(10) . . ?
N5 N4 C18 122.4(9) . . ?
N4 N5 C20 104.8(8) . . ?
C19 N6 C20 102.8(9) . . ?
C19 N6 Cd1 129.6(8) . 2_656 ?
C20 N6 Cd1 127.6(7) . 2_656 ?
C1 O1 Cd1 102.3(6) . . ?
C2 O3 Cd1 97.4(5) . 1_655 ?
C2 O4 Cd1 85.7(5) . 1_655 ?
H1WB O1W H1WA 109.1 . . ?
Cd1 O2W H2WB 108.5 . . ?
Cd1 O2W H2WA 84.7 . . ?
H2WB O2W H2WA 109.1 . . ?

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 C1 C3 C8 -3.8(13) . . . . ?
O2 C1 C3 C8 176.2(9) . . . . ?
O1 C1 C3 C4 178.8(9) . . . . ?
O2 C1 C3 C4 -1.2(14) . . . . ?
C8 C3 C4 C5 1.5(14) . . . . ?
C1 C3 C4 C5 178.9(8) . . . . ?
C3 C4 C5 C6 -0.3(13) . . . . ?
C3 C4 C5 C2 180.0(8) . . . . ?
O3 C2 C5 C4 172.0(8) . . . . ?
O4 C2 C5 C4 -9.9(13) . . . . ?
O3 C2 C5 C6 -7.7(12) . . . . ?
O4 C2 C5 C6 170.4(8) . . . . ?
C4 C5 C6 C7 1.4(12) . . . . ?
C2 C5 C6 C7 -178.8(8) . . . . ?
C5 C6 C7 C8 -3.8(14) . . . . ?
C5 C6 C7 I1 -179.0(6) . . . . ?
C4 C3 C8 C7 -3.8(13) . . . . ?
C1 C3 C8 C7 178.7(8) . . . . ?
C6 C7 C8 C3 5.1(14) . . . . ?
I1 C7 C8 C3 -179.7(7) . . . . ?
N2 C11 C12 C15 -125.4(12) . . . . ?
N2 C11 C12 C13 55.4(14) . . . . ?
C15 C12 C13 C14 1.5(18) . . . . ?
C11 C12 C13 C14 -179.3(11) . . . . ?
C12 C13 C14 C16 0.7(19) . . . . ?
C13 C12 C15 C17 -4.1(18) . . . . ?
C11 C12 C15 C17 176.7(12) . . . . ?
C13 C14 C16 C17 -0.2(17) . . . . ?
C13 C14 C16 C18 174.3(11) . . . . ?
C14 C16 C17 C15 -2.4(18) . . . . ?
C18 C16 C17 C15 -176.9(11) . . . . ?
C12 C15 C17 C16 5(2) . . . . ?
C14 C16 C18 N4 -99.3(13) . . . . ?
C17 C16 C18 N4 75.1(14) . . . . ?
N2 C9 N1 C10 1.5(11) . . . . ?
N2 C9 N1 Cd1 172.6(6) . . . . ?
N3 C10 N1 C9 -0.3(13) . . . . ?
N3 C10 N1 Cd1 -170.9(8) . . . . ?
O1 Cd1 N1 C9 -75.5(8) . . . . ?
N6 Cd1 N1 C9 150.4(8) 2_656 . . . ?
O3 Cd1 N1 C9 11.9(8) 1_455 . . . ?
O4 Cd1 N1 C9 65.1(8) 1_455 . . . ?
O1 Cd1 N1 C10 93.0(9) . . . . ?
N6 Cd1 N1 C10 -41.0(9) 2_656 . . . ?
O3 Cd1 N1 C10 -179.6(9) 1_455 . . . ?
O4 Cd1 N1 C10 -126.3(9) 1_455 . . . ?
N1 C9 N2 N3 -2.3(11) . . . . ?
N1 C9 N2 C11 -177.2(9) . . . . ?
C12 C11 N2 C9 -129.1(11) . . . . ?
C12 C11 N2 N3 56.2(13) . . . . ?
N1 C10 N3 N2 -1.0(13) . . . . ?
C9 N2 N3 C10 2.0(12) . . . . ?
C11 N2 N3 C10 177.5(9) . . . . ?
N6 C19 N4 N5 0.8(13) . . . . ?
N6 C19 N4 C18 178.9(10) . . . . ?
C16 C18 N4 C19 118.3(13) . . . . ?
C16 C18 N4 N5 -63.8(14) . . . . ?
C19 N4 N5 C20 -1.1(12) . . . . ?
C18 N4 N5 C20 -179.3(9) . . . . ?
N6 C20 N5 N4 1.1(12) . . . . ?
N4 C19 N6 C20 -0.1(13) . . . . ?
N4 C19 N6 Cd1 -178.8(7) . . . 2_656 ?
N5 C20 N6 C19 -0.6(12) . . . . ?
N5 C20 N6 Cd1 178.1(7) . . . 2_656 ?
O2 C1 O1 Cd1 3.4(11) . . . . ?
C3 C1 O1 Cd1 -176.6(7) . . . . ?
N6 Cd1 O1 C1 7.1(8) 2_656 . . . ?
O2W Cd1 O1 C1 93.1(6) . . . . ?
N1 Cd1 O1 C1 -90.6(6) . . . . ?
O3 Cd1 O1 C1 -176.5(6) 1_455 . . . ?
O4 Cd1 O1 C1 175.0(5) 1_455 . . . ?
O4 C2 O3 Cd1 2.0(10) . . . 1_655 ?
C5 C2 O3 Cd1 -180.0(6) . . . 1_655 ?
O3 C2 O4 Cd1 -1.8(9) . . . 1_655 ?
C5 C2 O4 Cd1 -179.8(7) . . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.472
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.204
_database_code_depnum_ccdc_archive 'CCDC 821642'
#######################################################################
#
#                 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_hct15

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H17 Cd I N6 O5'
_chemical_formula_weight         660.70

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'
I I -0.4742 1.8119 '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                   8.9822(8)
_cell_length_b                   26.469(2)
_cell_length_c                   11.0259(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.252(5)
_cell_angle_gamma                90.00
_cell_volume                     2287.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6027
_cell_measurement_theta_min      2.540
_cell_measurement_theta_max      27.457

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19945
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.53
_reflns_number_total             5233
_reflns_number_gt                4384
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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.
The water H-atoms were located in a difference Fourier map, and were
refined with distance restraints of O--H 0.85+-0.01 \%A and H--H 1.39+-0.01 \%A); their temperature factors were tied by a factor of 1.5 times.
The components of the (anisotropic) displacement parameters in the direction of the bond Cd1--O2 are restrained to be equal within an effective standard deviation 0.01.   
;

_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^)+(0.0273P)^2^+1.8812P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5233
_refine_ls_number_parameters     298
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0240(4) 0.84010(12) 0.4850(3) 0.0379(8) Uani 1 1 d . . .
C2 C 1.5185(4) 0.83550(12) 0.9734(3) 0.0334(7) Uani 1 1 d . . .
C3 C 1.3912(4) 0.86472(11) 0.8472(3) 0.0286(6) Uani 1 1 d . . .
C4 C 1.2803(4) 0.84058(11) 0.7231(3) 0.0318(7) Uani 1 1 d . . .
H4 H 1.2900 0.8059 0.7150 0.038 Uiso 1 1 calc R . .
C5 C 1.1559(4) 0.86733(12) 0.6117(3) 0.0328(7) Uani 1 1 d . . .
C6 C 1.1473(4) 0.91967(12) 0.6208(3) 0.0332(7) Uani 1 1 d . . .
H6 H 1.0653 0.9380 0.5461 0.040 Uiso 1 1 calc R . .
C7 C 1.2618(4) 0.94410(12) 0.7418(3) 0.0316(7) Uani 1 1 d . . .
C8 C 1.3813(4) 0.91729(11) 0.8559(3) 0.0301(6) Uani 1 1 d . . .
H8 H 1.4546 0.9341 0.9377 0.036 Uiso 1 1 calc R . .
C9 C 0.9389(5) 0.68829(12) 0.3053(4) 0.0430(8) Uani 1 1 d . . .
H9 H 1.0384 0.7008 0.3796 0.052 Uiso 1 1 calc R . .
C10 C 0.6922(5) 0.68541(12) 0.1351(4) 0.0462(9) Uani 1 1 d . . .
H10 H 0.5834 0.6937 0.0649 0.055 Uiso 1 1 calc R . .
C11 C 0.6896(5) 0.59420(13) 0.0732(4) 0.0521(10) Uani 1 1 d . . .
H11A H 0.7447 0.5888 0.0174 0.063 Uiso 1 1 calc R . .
H11B H 0.5688 0.5993 0.0102 0.063 Uiso 1 1 calc R . .
C12 C 0.7129(5) 0.54763(12) 0.1598(4) 0.0404(8) Uani 1 1 d . . .
C13 C 0.7067(5) 0.54885(13) 0.2827(4) 0.0521(10) Uani 1 1 d . . .
H13 H 0.6866 0.5794 0.3140 0.063 Uiso 1 1 calc R . .
C14 C 0.7298(6) 0.50555(14) 0.3597(5) 0.0557(11) Uani 1 1 d . . .
H14 H 0.7261 0.5074 0.4424 0.067 Uiso 1 1 calc R . .
C15 C 0.7581(4) 0.45947(12) 0.3157(4) 0.0388(8) Uani 1 1 d . . .
C16 C 0.7613(6) 0.45799(13) 0.1926(4) 0.0551(11) Uani 1 1 d . . .
H16 H 0.7777 0.4273 0.1599 0.066 Uiso 1 1 calc R . .
C17 C 0.7402(6) 0.50161(13) 0.1163(4) 0.0531(10) Uani 1 1 d . . .
H17 H 0.7448 0.4997 0.0339 0.064 Uiso 1 1 calc R . .
C18 C 0.7812(6) 0.41331(13) 0.4047(4) 0.0533(10) Uani 1 1 d . . .
H18A H 0.8546 0.4220 0.5017 0.064 Uiso 1 1 calc R . .
H18B H 0.6712 0.4034 0.3935 0.064 Uiso 1 1 calc R . .
C19 C 0.8710(7) 0.30217(16) 0.2860(7) 0.0875(18) Uani 1 1 d . . .
H19 H 0.8419 0.2709 0.2422 0.105 Uiso 1 1 calc R . .
C20 C 1.0105(5) 0.36455(14) 0.3864(4) 0.0456(8) Uani 1 1 d . . .
H20 H 1.0977 0.3881 0.4295 0.055 Uiso 1 1 calc R . .
Cd1 Cd 0.77181(3) 0.802034(8) 0.23776(2) 0.02905(7) Uani 1 1 d U . .
I1 I 1.25199(3) 1.023536(8) 0.75309(2) 0.04188(8) Uani 1 1 d . . .
N1 N 0.8027(4) 0.71769(10) 0.2281(3) 0.0407(7) Uani 1 1 d . . .
N2 N 0.9212(4) 0.64086(11) 0.2683(3) 0.0488(8) Uani 1 1 d . . .
N3 N 0.7601(4) 0.63975(10) 0.1574(3) 0.0401(7) Uani 1 1 d . . .
N4 N 0.8554(4) 0.37054(10) 0.3692(3) 0.0428(7) Uani 1 1 d . . .
N5 N 0.7617(5) 0.32996(14) 0.3026(5) 0.0806(13) Uani 1 1 d . . .
N6 N 1.0267(4) 0.32166(11) 0.3359(3) 0.0480(8) Uani 1 1 d . . .
O1 O 0.8991(3) 0.86552(9) 0.3972(2) 0.0491(6) Uani 1 1 d . . .
O2 O 1.0399(3) 0.79420(9) 0.4710(3) 0.0553(7) Uani 1 1 d U . .
O3 O 1.5397(3) 0.78957(9) 0.9638(2) 0.0523(7) Uani 1 1 d . . .
O4 O 1.5942(3) 0.85967(9) 1.0853(2) 0.0446(6) Uani 1 1 d . . .
O1W O 0.5660(4) 0.78477(11) 0.3016(3) 0.0704(9) Uani 1 1 d D . .
H1WA H 0.5616 0.7579 0.3427 0.106 Uiso 1 1 d RD . .
H1WB H 0.4663 0.7909 0.2346 0.106 Uiso 1 1 d RD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0401(19) 0.0337(17) 0.0304(17) -0.0042(13) 0.0098(15) -0.0062(14)
C2 0.0327(17) 0.0338(17) 0.0271(16) 0.0032(13) 0.0096(14) 0.0061(13)
C3 0.0272(15) 0.0316(15) 0.0201(14) 0.0029(12) 0.0063(12) 0.0009(12)
C4 0.0341(16) 0.0283(15) 0.0258(15) 0.0016(12) 0.0089(13) 0.0012(13)
C5 0.0343(17) 0.0318(16) 0.0241(15) -0.0013(12) 0.0079(14) -0.0011(13)
C6 0.0338(17) 0.0341(16) 0.0196(14) 0.0047(12) 0.0035(13) 0.0032(13)
C7 0.0355(17) 0.0260(14) 0.0262(15) 0.0014(12) 0.0093(14) 0.0021(13)
C8 0.0288(15) 0.0329(16) 0.0167(13) -0.0020(12) 0.0019(12) -0.0015(12)
C9 0.0407(19) 0.0305(17) 0.044(2) 0.0032(14) 0.0100(17) 0.0006(14)
C10 0.049(2) 0.0289(17) 0.041(2) 0.0011(14) 0.0064(17) 0.0033(15)
C11 0.073(3) 0.0287(17) 0.048(2) -0.0069(16) 0.024(2) -0.0019(18)
C12 0.049(2) 0.0273(16) 0.045(2) -0.0049(14) 0.0230(18) -0.0022(15)
C13 0.080(3) 0.0284(17) 0.066(3) -0.0065(17) 0.050(2) -0.0003(18)
C14 0.086(3) 0.040(2) 0.069(3) -0.0050(19) 0.060(3) 0.000(2)
C15 0.044(2) 0.0331(17) 0.045(2) 0.0003(15) 0.0264(17) -0.0003(14)
C16 0.090(3) 0.0285(18) 0.059(2) -0.0045(16) 0.046(2) 0.0065(18)
C17 0.089(3) 0.0354(19) 0.040(2) -0.0019(16) 0.036(2) 0.0077(19)
C18 0.074(3) 0.039(2) 0.066(3) 0.0068(18) 0.050(2) 0.0097(19)
C19 0.090(4) 0.041(2) 0.172(6) -0.035(3) 0.095(4) -0.023(2)
C20 0.044(2) 0.047(2) 0.043(2) -0.0039(16) 0.0188(18) -0.0050(17)
Cd1 0.02860(12) 0.02289(11) 0.02428(12) -0.00002(8) 0.00406(9) 0.00054(9)
I1 0.05481(16) 0.02660(11) 0.03353(13) 0.00105(8) 0.01325(11) 0.00344(9)
N1 0.0464(17) 0.0256(13) 0.0361(15) 0.0011(12) 0.0091(14) 0.0016(12)
N2 0.0460(18) 0.0328(16) 0.0546(19) 0.0024(14) 0.0145(16) 0.0052(13)
N3 0.0506(18) 0.0242(14) 0.0398(16) 0.0002(11) 0.0176(14) -0.0003(12)
N4 0.0518(18) 0.0323(15) 0.0551(19) 0.0044(13) 0.0344(16) 0.0020(13)
N5 0.065(2) 0.054(2) 0.148(4) -0.041(2) 0.072(3) -0.0264(19)
N6 0.0509(19) 0.0358(16) 0.069(2) 0.0029(15) 0.0380(18) 0.0027(14)
O1 0.0432(14) 0.0458(14) 0.0280(12) -0.0096(11) -0.0062(11) 0.0052(12)
O2 0.0634(17) 0.0321(13) 0.0395(14) -0.0075(11) 0.0010(13) -0.0056(12)
O3 0.0662(18) 0.0332(13) 0.0366(14) 0.0036(10) 0.0089(13) 0.0191(12)
O4 0.0489(14) 0.0362(13) 0.0260(12) 0.0015(10) 0.0005(11) 0.0070(11)
O1W 0.0526(17) 0.078(2) 0.088(2) 0.0471(18) 0.0408(17) 0.0186(15)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.242(4) . ?
C1 O1 1.260(4) . ?
C1 C5 1.502(4) . ?
C2 O3 1.243(4) . ?
C2 O4 1.255(4) . ?
C2 C3 1.513(4) . ?
C3 C4 1.393(4) . ?
C3 C8 1.401(4) . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(4) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(4) . ?
C7 I1 2.111(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.306(4) . ?
C9 N1 1.345(4) . ?
C9 H9 0.9300 . ?
C10 N3 1.321(4) . ?
C10 N1 1.331(4) . ?
C10 H10 0.9300 . ?
C11 N3 1.464(4) . ?
C11 C12 1.510(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.375(5) . ?
C12 C13 1.383(5) . ?
C13 C14 1.380(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(5) . ?
C15 C18 1.517(5) . ?
C16 C17 1.386(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N4 1.461(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N5 1.309(5) . ?
C19 N6 1.331(5) . ?
C19 H19 0.9300 . ?
C20 N6 1.304(4) . ?
C20 N4 1.320(5) . ?
C20 H20 0.9300 . ?
Cd1 O4 2.253(2) 1_454 ?
Cd1 N1 2.259(3) . ?
Cd1 O1 2.293(2) . ?
Cd1 O1W 2.322(3) . ?
Cd1 N6 2.375(3) 2_755 ?
Cd1 O2 2.530(2) . ?
N2 N3 1.364(4) . ?
N4 N5 1.340(4) . ?
N6 Cd1 2.375(3) 2_745 ?
O4 Cd1 2.253(2) 1_656 ?
O1W H1WA 0.8536 . ?
O1W H1WB 0.8530 . ?

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
O2 C1 O1 122.7(3) . . ?
O2 C1 C5 119.9(3) . . ?
O1 C1 C5 117.4(3) . . ?
O3 C2 O4 123.4(3) . . ?
O3 C2 C3 120.0(3) . . ?
O4 C2 C3 116.6(3) . . ?
C4 C3 C8 119.0(3) . . ?
C4 C3 C2 121.7(3) . . ?
C8 C3 C2 119.3(3) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 C1 120.5(3) . . ?
C6 C5 C1 119.9(3) . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 I1 119.3(2) . . ?
C8 C7 I1 119.5(2) . . ?
C7 C8 C3 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
N2 C9 N1 115.1(3) . . ?
N2 C9 H9 122.5 . . ?
N1 C9 H9 122.5 . . ?
N3 C10 N1 110.0(3) . . ?
N3 C10 H10 125.0 . . ?
N1 C10 H10 125.0 . . ?
N3 C11 C12 112.8(3) . . ?
N3 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C17 C12 C13 117.5(3) . . ?
C17 C12 C11 119.7(3) . . ?
C13 C12 C11 122.8(3) . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 C18 123.7(3) . . ?
C14 C15 C18 118.3(3) . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 121.4(3) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
N4 C18 C15 112.7(3) . . ?
N4 C18 H18A 109.0 . . ?
C15 C18 H18A 109.0 . . ?
N4 C18 H18B 109.0 . . ?
C15 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
N5 C19 N6 115.6(4) . . ?
N5 C19 H19 122.2 . . ?
N6 C19 H19 122.2 . . ?
N6 C20 N4 111.9(3) . . ?
N6 C20 H20 124.0 . . ?
N4 C20 H20 124.0 . . ?
O4 Cd1 N1 133.84(9) 1_454 . ?
O4 Cd1 O1 88.95(9) 1_454 . ?
N1 Cd1 O1 137.21(9) . . ?
O4 Cd1 O1W 88.92(10) 1_454 . ?
N1 Cd1 O1W 87.37(11) . . ?
O1 Cd1 O1W 94.84(11) . . ?
O4 Cd1 N6 88.67(10) 1_454 2_755 ?
N1 Cd1 N6 93.92(11) . 2_755 ?
O1 Cd1 N6 85.65(10) . 2_755 ?
O1W Cd1 N6 177.53(10) . 2_755 ?
O4 Cd1 O2 142.08(8) 1_454 . ?
N1 Cd1 O2 83.63(9) . . ?
O1 Cd1 O2 53.88(8) . . ?
O1W Cd1 O2 100.32(10) . . ?
N6 Cd1 O2 81.93(11) 2_755 . ?
C10 N1 C9 102.8(3) . . ?
C10 N1 Cd1 127.5(2) . . ?
C9 N1 Cd1 129.5(2) . . ?
C9 N2 N3 102.4(3) . . ?
C10 N3 N2 109.8(3) . . ?
C10 N3 C11 128.2(3) . . ?
N2 N3 C11 121.8(3) . . ?
C20 N4 N5 108.6(3) . . ?
C20 N4 C18 129.9(3) . . ?
N5 N4 C18 121.4(3) . . ?
C19 N5 N4 102.4(3) . . ?
C20 N6 C19 101.5(3) . . ?
C20 N6 Cd1 126.8(2) . 2_745 ?
C19 N6 Cd1 126.6(3) . 2_745 ?
C1 O1 Cd1 96.9(2) . . ?
C1 O2 Cd1 86.3(2) . . ?
C2 O4 Cd1 103.56(19) . 1_656 ?
Cd1 O1W H1WA 125.1 . . ?
Cd1 O1W H1WB 110.8 . . ?
H1WA O1W H1WB 108.4 . . ?

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
O3 C2 C3 C4 8.2(5) . . . . ?
O4 C2 C3 C4 -169.7(3) . . . . ?
O3 C2 C3 C8 -173.4(3) . . . . ?
O4 C2 C3 C8 8.7(5) . . . . ?
C8 C3 C4 C5 -3.3(5) . . . . ?
C2 C3 C4 C5 175.1(3) . . . . ?
C3 C4 C5 C6 3.6(5) . . . . ?
C3 C4 C5 C1 -172.6(3) . . . . ?
O2 C1 C5 C4 -10.3(5) . . . . ?
O1 C1 C5 C4 168.9(3) . . . . ?
O2 C1 C5 C6 173.5(3) . . . . ?
O1 C1 C5 C6 -7.2(5) . . . . ?
C4 C5 C6 C7 -0.9(5) . . . . ?
C1 C5 C6 C7 175.3(3) . . . . ?
C5 C6 C7 C8 -2.1(5) . . . . ?
C5 C6 C7 I1 178.5(2) . . . . ?
C6 C7 C8 C3 2.5(5) . . . . ?
I1 C7 C8 C3 -178.2(2) . . . . ?
C4 C3 C8 C7 0.2(5) . . . . ?
C2 C3 C8 C7 -178.2(3) . . . . ?
N3 C11 C12 C17 -146.0(4) . . . . ?
N3 C11 C12 C13 34.5(5) . . . . ?
C17 C12 C13 C14 1.0(6) . . . . ?
C11 C12 C13 C14 -179.5(4) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C13 C14 C15 C18 -179.6(4) . . . . ?
C14 C15 C16 C17 1.4(7) . . . . ?
C18 C15 C16 C17 -179.6(4) . . . . ?
C13 C12 C17 C16 -0.1(6) . . . . ?
C11 C12 C17 C16 -179.6(4) . . . . ?
C15 C16 C17 C12 -1.1(7) . . . . ?
C16 C15 C18 N4 16.7(6) . . . . ?
C14 C15 C18 N4 -164.3(4) . . . . ?
N3 C10 N1 C9 0.3(4) . . . . ?
N3 C10 N1 Cd1 175.5(2) . . . . ?
N2 C9 N1 C10 -0.4(5) . . . . ?
N2 C9 N1 Cd1 -175.5(3) . . . . ?
O4 Cd1 N1 C10 -15.8(4) 1_454 . . . ?
O1 Cd1 N1 C10 164.4(3) . . . . ?
O1W Cd1 N1 C10 70.2(3) . . . . ?
N6 Cd1 N1 C10 -107.7(3) 2_755 . . . ?
O2 Cd1 N1 C10 170.9(3) . . . . ?
O4 Cd1 N1 C9 158.1(3) 1_454 . . . ?
O1 Cd1 N1 C9 -21.6(4) . . . . ?
O1W Cd1 N1 C9 -115.9(3) . . . . ?
N6 Cd1 N1 C9 66.2(3) 2_755 . . . ?
O2 Cd1 N1 C9 -15.2(3) . . . . ?
N1 C9 N2 N3 0.3(4) . . . . ?
N1 C10 N3 N2 -0.1(4) . . . . ?
N1 C10 N3 C11 -174.2(3) . . . . ?
C9 N2 N3 C10 -0.1(4) . . . . ?
C9 N2 N3 C11 174.4(3) . . . . ?
C12 C11 N3 C10 -137.4(4) . . . . ?
C12 C11 N3 N2 49.2(5) . . . . ?
N6 C20 N4 N5 -0.6(5) . . . . ?
N6 C20 N4 C18 -177.3(3) . . . . ?
C15 C18 N4 C20 68.7(5) . . . . ?
C15 C18 N4 N5 -107.7(4) . . . . ?
N6 C19 N5 N4 -0.3(7) . . . . ?
C20 N4 N5 C19 0.5(5) . . . . ?
C18 N4 N5 C19 177.5(4) . . . . ?
N4 C20 N6 C19 0.4(5) . . . . ?
N4 C20 N6 Cd1 156.3(2) . . . 2_745 ?
N5 C19 N6 C20 -0.1(6) . . . . ?
N5 C19 N6 Cd1 -156.0(4) . . . 2_745 ?
O2 C1 O1 Cd1 -4.0(4) . . . . ?
C5 C1 O1 Cd1 176.8(3) . . . . ?
O4 Cd1 O1 C1 -169.9(2) 1_454 . . . ?
N1 Cd1 O1 C1 9.9(3) . . . . ?
O1W Cd1 O1 C1 101.3(2) . . . . ?
N6 Cd1 O1 C1 -81.1(2) 2_755 . . . ?
O2 Cd1 O1 C1 2.0(2) . . . . ?
O1 C1 O2 Cd1 3.6(4) . . . . ?
C5 C1 O2 Cd1 -177.2(3) . . . . ?
O4 Cd1 O2 C1 11.1(3) 1_454 . . . ?
N1 Cd1 O2 C1 -176.7(2) . . . . ?
O1 Cd1 O2 C1 -2.1(2) . . . . ?
O1W Cd1 O2 C1 -90.5(2) . . . . ?
N6 Cd1 O2 C1 88.4(2) 2_755 . . . ?
O3 C2 O4 Cd1 3.8(4) . . . 1_656 ?
C3 C2 O4 Cd1 -178.4(2) . . . 1_656 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.096
_database_code_depnum_ccdc_archive 'CCDC 816412'