# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010


data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Barbour, L.'
_publ_contact_author_email       ljb@sun.ac.za

_publ_section_title              
;
Solvent-mediated conformational similarities
within a series of 1D coordination polymers constructed from a
new flexible ditopic bis-imidazole ligand
;
loop_
_publ_author_name
L.Barbour
S.Potts

# Attachment '- 1.CIF'

data_21
_database_code_depnum_ccdc_archive 'CCDC 776909'
#TrackingRef '- 1.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            work
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 Cd I2 N4 S2, H2 O'
_chemical_formula_sum            'C17 H22 Cd I2 N4 O S2'
_chemical_formula_weight         728.71

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'
S S 0.1246 0.1234 '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'
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
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.470(3)
_cell_length_b                   11.610(3)
_cell_length_c                   15.371(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.904(4)
_cell_angle_gamma                90.00
_cell_volume                     2367.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4802
_cell_measurement_theta_min      2.331
_cell_measurement_theta_max      28.262

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    3.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_T_max  0.8076
_exptl_absorpt_process_details   'SADABS, Bruker (2002a)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 APEX CCD area detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            14624
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         28.26
_reflns_number_total             5506
_reflns_number_gt                4801
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  'publCIF (Westrip, 2006)'

_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 highest residual electron density peaks were located close
to the iodide ions.
;

_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^)+(0.0423P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5506
_refine_ls_number_parameters     255
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
I1 I 0.64998(2) 0.53365(2) 0.636425(18) 0.02248(9) Uani 1 1 d . . .
Cd1 Cd 0.83325(2) 0.54374(3) 0.57982(2) 0.01806(9) Uani 1 1 d . . .
N1 N 0.8144(3) 0.6654(3) 0.4667(2) 0.0195(7) Uani 1 1 d . . .
I2 I 1.00035(2) 0.58480(3) 0.706918(19) 0.02695(9) Uani 1 1 d . . .
C2 C 0.8056(3) 0.6412(4) 0.3779(3) 0.0204(9) Uani 1 1 d . . .
H2 H 0.8042 0.5663 0.3528 0.025 Uiso 1 1 calc R . .
C3 C 0.7992(3) 0.7418(4) 0.3321(3) 0.0226(9) Uani 1 1 d . . .
H3 H 0.7919 0.7506 0.2698 0.027 Uiso 1 1 calc R . .
N4 N 0.8053(3) 0.8276(3) 0.3936(2) 0.0201(7) Uani 1 1 d . . .
H4 H 0.8043 0.9020 0.3824 0.024 Uiso 1 1 calc R . .
C5 C 0.8133(3) 0.7795(4) 0.4743(3) 0.0185(8) Uani 1 1 d . . .
S6 S 0.82875(8) 0.85678(9) 0.57332(7) 0.0214(2) Uani 1 1 d . . .
C7 C 0.6966(3) 0.8902(4) 0.5825(3) 0.0200(9) Uani 1 1 d . . .
H7A H 0.6587 0.8172 0.5828 0.024 Uiso 1 1 calc R . .
H7B H 0.6955 0.9296 0.6394 0.024 Uiso 1 1 calc R . .
C8 C 0.6445(3) 0.9654(3) 0.5082(3) 0.0155(8) Uani 1 1 d . . .
C9 C 0.5874(3) 0.9151(4) 0.4334(3) 0.0174(8) Uani 1 1 d . . .
C10 C 0.5689(3) 0.7872(4) 0.4235(3) 0.0215(9) Uani 1 1 d . . .
H10A H 0.5819 0.7506 0.4818 0.032 Uiso 1 1 calc R . .
H10B H 0.6140 0.7543 0.3864 0.032 Uiso 1 1 calc R . .
H10C H 0.4987 0.7735 0.3959 0.032 Uiso 1 1 calc R . .
C11 C 0.5457(3) 0.9867(4) 0.3637(3) 0.0187(8) Uani 1 1 d . . .
H11 H 0.5081 0.9527 0.3121 0.022 Uiso 1 1 calc R . .
C12 C 0.5568(3) 1.1038(4) 0.3666(3) 0.0178(8) Uani 1 1 d . . .
C13 C 0.5113(3) 1.1751(4) 0.2872(3) 0.0249(10) Uani 1 1 d . . .
H13A H 0.4749 1.1245 0.2416 0.037 Uiso 1 1 calc R . .
H13B H 0.5651 1.2153 0.2639 0.037 Uiso 1 1 calc R . .
H13C H 0.4645 1.2316 0.3049 0.037 Uiso 1 1 calc R . .
C14 C 0.6110(3) 1.1560(3) 0.4438(3) 0.0165(8) Uani 1 1 d . . .
C15 C 0.6551(3) 1.0865(4) 0.5151(3) 0.0163(8) Uani 1 1 d . . .
C16 C 0.7122(3) 1.1378(4) 0.5996(3) 0.0200(9) Uani 1 1 d . . .
H16A H 0.7798 1.1040 0.6125 0.030 Uiso 1 1 calc R . .
H16B H 0.6761 1.1212 0.6484 0.030 Uiso 1 1 calc R . .
H16C H 0.7177 1.2214 0.5928 0.030 Uiso 1 1 calc R . .
C17 C 0.6158(3) 1.2855(4) 0.4473(3) 0.0204(9) Uani 1 1 d . . .
H17A H 0.6284 1.3099 0.5100 0.024 Uiso 1 1 calc R . .
H17B H 0.5495 1.3168 0.4197 0.024 Uiso 1 1 calc R . .
S18 S 0.71407(8) 1.34905(10) 0.39153(7) 0.0247(2) Uani 1 1 d . . .
C19 C 0.8213(3) 1.3079(3) 0.4655(3) 0.0198(9) Uani 1 1 d . . .
N20 N 0.8661(3) 1.3665(3) 0.5348(2) 0.0190(7) Uani 1 1 d . . .
C21 C 0.9426(3) 1.2978(4) 0.5773(3) 0.0243(10) Uani 1 1 d . . .
H21 H 0.9883 1.3176 0.6294 0.029 Uiso 1 1 calc R . .
C22 C 0.9416(3) 1.1959(4) 0.5321(3) 0.0265(10) Uani 1 1 d . . .
H22 H 0.9853 1.1320 0.5472 0.032 Uiso 1 1 calc R . .
N23 N 0.8664(3) 1.2042(3) 0.4618(3) 0.0236(8) Uani 1 1 d . . .
H23 H 0.8497 1.1515 0.4208 0.028 Uiso 1 1 calc R . .
O24 O 0.8223(3) 1.0492(3) 0.3238(2) 0.0303(8) Uani 1 1 d D . .
H24A H 0.7597(17) 1.053(4) 0.279(2) 0.040(16) Uiso 1 1 d D . .
H24B H 0.878(2) 1.050(7) 0.290(3) 0.12(3) Uiso 1 1 d 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
I1 0.02152(16) 0.02210(16) 0.02565(16) 0.00192(11) 0.00919(12) 0.00348(11)
Cd1 0.02012(17) 0.01528(16) 0.01927(16) 0.00080(11) 0.00480(12) 0.00258(11)
N1 0.0187(18) 0.0182(18) 0.0222(18) 0.0011(15) 0.0052(14) 0.0019(14)
I2 0.02384(17) 0.02868(18) 0.02670(17) -0.00786(12) -0.00024(12) 0.00324(12)
C2 0.023(2) 0.018(2) 0.023(2) -0.0018(17) 0.0097(18) -0.0016(17)
C3 0.022(2) 0.023(2) 0.023(2) 0.0008(18) 0.0083(18) -0.0015(17)
N4 0.0231(19) 0.0146(18) 0.0226(18) 0.0047(14) 0.0043(15) -0.0029(14)
C5 0.013(2) 0.020(2) 0.023(2) -0.0008(17) 0.0033(16) 0.0017(16)
S6 0.0207(5) 0.0184(5) 0.0236(5) -0.0029(4) -0.0001(4) 0.0038(4)
C7 0.018(2) 0.021(2) 0.021(2) 0.0043(17) 0.0058(17) 0.0063(17)
C8 0.014(2) 0.016(2) 0.017(2) 0.0015(15) 0.0054(16) 0.0048(15)
C9 0.016(2) 0.019(2) 0.019(2) -0.0003(16) 0.0060(16) 0.0030(16)
C10 0.020(2) 0.020(2) 0.024(2) -0.0030(17) 0.0019(17) -0.0025(17)
C11 0.017(2) 0.022(2) 0.017(2) -0.0041(17) 0.0027(16) 0.0015(16)
C12 0.014(2) 0.021(2) 0.020(2) 0.0031(17) 0.0088(16) 0.0041(16)
C13 0.027(2) 0.023(2) 0.024(2) 0.0012(18) 0.0037(19) 0.0018(18)
C14 0.017(2) 0.013(2) 0.021(2) -0.0031(16) 0.0086(16) 0.0002(15)
C15 0.0127(19) 0.019(2) 0.019(2) -0.0015(16) 0.0069(16) -0.0018(15)
C16 0.024(2) 0.012(2) 0.022(2) -0.0020(16) 0.0015(17) -0.0015(16)
C17 0.018(2) 0.017(2) 0.025(2) 0.0058(17) 0.0021(17) 0.0013(16)
S18 0.0259(6) 0.0209(6) 0.0260(6) 0.0068(4) 0.0003(4) -0.0056(4)
C19 0.019(2) 0.015(2) 0.027(2) -0.0009(17) 0.0092(18) -0.0031(16)
N20 0.0170(18) 0.0136(17) 0.0272(19) -0.0015(14) 0.0066(14) -0.0007(13)
C21 0.018(2) 0.021(2) 0.032(2) -0.0012(18) 0.0012(18) -0.0001(17)
C22 0.016(2) 0.016(2) 0.048(3) -0.005(2) 0.006(2) 0.0002(16)
N23 0.022(2) 0.0163(19) 0.034(2) -0.0065(15) 0.0079(16) -0.0028(14)
O24 0.047(2) 0.0189(17) 0.0242(17) -0.0013(13) 0.0034(16) -0.0035(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
I1 Cd1 2.7575(6) . ?
Cd1 N1 2.221(3) . ?
Cd1 N20 2.239(3) 1_545 ?
Cd1 I2 2.7564(6) . ?
N1 C5 1.330(5) . ?
N1 C2 1.378(5) . ?
C2 C3 1.359(6) . ?
C2 H2 0.9500 . ?
C3 N4 1.367(5) . ?
C3 H3 0.9500 . ?
N4 C5 1.348(5) . ?
N4 H4 0.8800 . ?
C5 S6 1.748(4) . ?
S6 C7 1.850(4) . ?
C7 C8 1.511(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.396(6) . ?
C8 C15 1.416(6) . ?
C9 C11 1.395(6) . ?
C9 C10 1.510(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.367(6) . ?
C11 H11 0.9500 . ?
C12 C14 1.418(6) . ?
C12 C13 1.513(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.408(6) . ?
C14 C17 1.505(6) . ?
C15 C16 1.513(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 S18 1.850(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
S18 C19 1.743(5) . ?
C19 N20 1.319(5) . ?
C19 N23 1.355(5) . ?
N20 C21 1.376(6) . ?
N20 Cd1 2.239(3) 1_565 ?
C21 C22 1.371(6) . ?
C21 H21 0.9500 . ?
C22 N23 1.351(6) . ?
C22 H22 0.9500 . ?
N23 H23 0.8800 . ?
O24 H24A 0.990(2) . ?
O24 H24B 0.990(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N20 110.14(13) . 1_545 ?
N1 Cd1 I2 114.50(9) . . ?
N20 Cd1 I2 101.38(9) 1_545 . ?
N1 Cd1 I1 106.62(9) . . ?
N20 Cd1 I1 107.08(9) 1_545 . ?
I2 Cd1 I1 116.74(2) . . ?
C5 N1 C2 106.8(3) . . ?
C5 N1 Cd1 124.5(3) . . ?
C2 N1 Cd1 128.7(3) . . ?
C3 C2 N1 109.0(4) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N4 106.1(4) . . ?
C2 C3 H3 127.0 . . ?
N4 C3 H3 127.0 . . ?
C5 N4 C3 108.7(4) . . ?
C5 N4 H4 125.7 . . ?
C3 N4 H4 125.7 . . ?
N1 C5 N4 109.4(4) . . ?
N1 C5 S6 125.9(3) . . ?
N4 C5 S6 124.5(3) . . ?
C5 S6 C7 101.63(19) . . ?
C8 C7 S6 113.1(3) . . ?
C8 C7 H7A 109.0 . . ?
S6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
S6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C15 120.7(4) . . ?
C9 C8 C7 120.0(4) . . ?
C15 C8 C7 119.3(4) . . ?
C11 C9 C8 118.4(4) . . ?
C11 C9 C10 118.1(4) . . ?
C8 C9 C10 123.5(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 122.7(4) . . ?
C12 C11 H11 118.6 . . ?
C9 C11 H11 118.6 . . ?
C11 C12 C14 119.3(4) . . ?
C11 C12 C13 119.4(4) . . ?
C14 C12 C13 121.3(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C12 119.7(4) . . ?
C15 C14 C17 122.3(4) . . ?
C12 C14 C17 118.0(4) . . ?
C14 C15 C8 119.1(4) . . ?
C14 C15 C16 121.8(4) . . ?
C8 C15 C16 119.0(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 S18 114.3(3) . . ?
C14 C17 H17A 108.7 . . ?
S18 C17 H17A 108.7 . . ?
C14 C17 H17B 108.7 . . ?
S18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 S18 C17 99.60(19) . . ?
N20 C19 N23 110.2(4) . . ?
N20 C19 S18 126.7(3) . . ?
N23 C19 S18 122.9(3) . . ?
C19 N20 C21 106.6(3) . . ?
C19 N20 Cd1 129.5(3) . 1_565 ?
C21 N20 Cd1 123.9(3) . 1_565 ?
C22 C21 N20 108.5(4) . . ?
C22 C21 H21 125.7 . . ?
N20 C21 H21 125.7 . . ?
N23 C22 C21 106.5(4) . . ?
N23 C22 H22 126.7 . . ?
C21 C22 H22 126.7 . . ?
C22 N23 C19 108.1(4) . . ?
C22 N23 H23 126.0 . . ?
C19 N23 H23 126.0 . . ?
H24A O24 H24B 105.9(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
N20 Cd1 N1 C5 -166.7(3) 1_545 . . . ?
I2 Cd1 N1 C5 -53.2(3) . . . . ?
I1 Cd1 N1 C5 77.4(3) . . . . ?
N20 Cd1 N1 C2 10.7(4) 1_545 . . . ?
I2 Cd1 N1 C2 124.1(3) . . . . ?
I1 Cd1 N1 C2 -105.2(3) . . . . ?
C5 N1 C2 C3 0.0(5) . . . . ?
Cd1 N1 C2 C3 -177.7(3) . . . . ?
N1 C2 C3 N4 0.7(5) . . . . ?
C2 C3 N4 C5 -1.2(5) . . . . ?
C2 N1 C5 N4 -0.7(4) . . . . ?
Cd1 N1 C5 N4 177.1(2) . . . . ?
C2 N1 C5 S6 -176.5(3) . . . . ?
Cd1 N1 C5 S6 1.4(5) . . . . ?
C3 N4 C5 N1 1.2(5) . . . . ?
C3 N4 C5 S6 177.0(3) . . . . ?
N1 C5 S6 C7 -98.9(4) . . . . ?
N4 C5 S6 C7 86.0(4) . . . . ?
C5 S6 C7 C8 -62.9(3) . . . . ?
S6 C7 C8 C9 93.9(4) . . . . ?
S6 C7 C8 C15 -85.4(4) . . . . ?
C15 C8 C9 C11 3.4(6) . . . . ?
C7 C8 C9 C11 -175.9(3) . . . . ?
C15 C8 C9 C10 -177.0(4) . . . . ?
C7 C8 C9 C10 3.7(6) . . . . ?
C8 C9 C11 C12 -1.4(6) . . . . ?
C10 C9 C11 C12 179.0(4) . . . . ?
C9 C11 C12 C14 -1.3(6) . . . . ?
C9 C11 C12 C13 178.5(4) . . . . ?
C11 C12 C14 C15 2.0(5) . . . . ?
C13 C12 C14 C15 -177.8(4) . . . . ?
C11 C12 C14 C17 -175.9(4) . . . . ?
C13 C12 C14 C17 4.3(5) . . . . ?
C12 C14 C15 C8 0.0(5) . . . . ?
C17 C14 C15 C8 177.8(4) . . . . ?
C12 C14 C15 C16 -178.9(4) . . . . ?
C17 C14 C15 C16 -1.1(6) . . . . ?
C9 C8 C15 C14 -2.7(6) . . . . ?
C7 C8 C15 C14 176.6(3) . . . . ?
C9 C8 C15 C16 176.2(4) . . . . ?
C7 C8 C15 C16 -4.4(5) . . . . ?
C15 C14 C17 S18 99.7(4) . . . . ?
C12 C14 C17 S18 -82.5(4) . . . . ?
C14 C17 S18 C19 -71.0(3) . . . . ?
C17 S18 C19 N20 -89.7(4) . . . . ?
C17 S18 C19 N23 85.6(4) . . . . ?
N23 C19 N20 C21 -0.3(5) . . . . ?
S18 C19 N20 C21 175.6(3) . . . . ?
N23 C19 N20 Cd1 178.8(3) . . . 1_565 ?
S18 C19 N20 Cd1 -5.4(5) . . . 1_565 ?
C19 N20 C21 C22 -0.6(5) . . . . ?
Cd1 N20 C21 C22 -179.7(3) 1_565 . . . ?
N20 C21 C22 N23 1.2(5) . . . . ?
C21 C22 N23 C19 -1.3(5) . . . . ?
N20 C19 N23 C22 1.0(5) . . . . ?
S18 C19 N23 C22 -175.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O24 0.88 1.97 2.811(5) 160.6 .
N23 H23 O24 0.88 1.89 2.768(5) 173.0 .
O24 H24A I1 0.990(2) 2.63(3) 3.508(3) 148(4) 4_575
O24 H24B I2 0.990(2) 2.74(5) 3.589(4) 145(6) 4_575

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.171

# Attachment '- 2.CIF'

data_C:\Documents\XM.CIF
_database_code_depnum_ccdc_archive 'CCDC 776910'
#TrackingRef '- 2.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            work
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 Cd I2 N4 S2, C H4 O'
_chemical_formula_sum            'C18 H24 Cd I2 N4 O S2'
_chemical_formula_weight         742.73

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'
S S 0.1246 0.1234 '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'
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   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
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                   31.625(3)
_cell_length_b                   11.0517(10)
_cell_length_c                   16.3433(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.0840(10)
_cell_angle_gamma                90.00
_cell_volume                     4992.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4432
_cell_measurement_theta_min      2.494
_cell_measurement_theta_max      27.6565

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_absorpt_coefficient_mu    3.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4845
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_process_details   'SADABS, Bruker (2002a)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 APEX CCD area detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            15354
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         28.30
_reflns_number_total             5813
_reflns_number_gt                4948
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  'publCIF (Westrip, 2006)'

_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 highest residual electron density peaks were located close
to the iodide ions.
;

_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^)+(0.0453P)^2^+5.7188P] 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         5813
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.709581(11) 0.42408(3) 0.21545(2) 0.02484(9) Uani 1 1 d . . .
Cd1 Cd 0.642863(11) 0.47483(3) 0.27460(2) 0.01825(9) Uani 1 1 d . . .
N1 N 0.66874(13) 0.3588(3) 0.4035(3) 0.0197(8) Uani 1 1 d . . .
I2 I 0.548372(11) 0.48755(3) 0.14869(2) 0.02761(10) Uani 1 1 d . . .
C2 C 0.69086(17) 0.3893(4) 0.4968(3) 0.0252(10) Uani 1 1 d . . .
H2 H 0.6986 0.4692 0.5211 0.030 Uiso 1 1 calc R . .
C3 C 0.69967(18) 0.2883(4) 0.5481(3) 0.0281(11) Uani 1 1 d . . .
H3 H 0.7148 0.2834 0.6144 0.034 Uiso 1 1 calc R . .
N4 N 0.68272(14) 0.1940(3) 0.4868(3) 0.0243(9) Uani 1 1 d . . .
H4 H 0.6838 0.1170 0.5015 0.029 Uiso 1 1 calc R . .
C5 C 0.66397(16) 0.2399(4) 0.3990(3) 0.0200(9) Uani 1 1 d . . .
S6 S 0.63931(5) 0.15505(10) 0.29682(9) 0.0264(3) Uani 1 1 d . . .
C7 C 0.57550(17) 0.1450(4) 0.2686(3) 0.0270(10) Uani 1 1 d . . .
H7B H 0.5645 0.2260 0.2763 0.032 Uiso 1 1 calc R . .
H7A H 0.5557 0.1214 0.2021 0.032 Uiso 1 1 calc R . .
C8 C 0.56678(15) 0.0568(4) 0.3278(3) 0.0192(9) Uani 1 1 d . . .
C9 C 0.55836(15) 0.0986(4) 0.3996(3) 0.0215(10) Uani 1 1 d . . .
C10 C 0.55719(18) 0.2321(4) 0.4197(4) 0.0317(12) Uani 1 1 d . . .
H10A H 0.5871 0.2706 0.4290 0.048 Uiso 1 1 calc R . .
H10B H 0.5543 0.2417 0.4764 0.048 Uiso 1 1 calc R . .
H10C H 0.5294 0.2703 0.3667 0.048 Uiso 1 1 calc R . .
C11 C 0.54949(16) 0.0140(4) 0.4528(4) 0.0230(10) Uani 1 1 d . . .
H11 H 0.5430 0.0420 0.5005 0.028 Uiso 1 1 calc R . .
C12 C 0.54983(15) -0.1102(4) 0.4382(3) 0.0193(9) Uani 1 1 d . . .
C13 C 0.54136(18) -0.1956(4) 0.5007(3) 0.0277(11) Uani 1 1 d . . .
H13A H 0.5143 -0.2497 0.4622 0.042 Uiso 1 1 calc R . .
H13B H 0.5336 -0.1490 0.5428 0.042 Uiso 1 1 calc R . .
H13C H 0.5706 -0.2436 0.5378 0.042 Uiso 1 1 calc R . .
C14 C 0.55858(14) -0.1515(4) 0.3673(3) 0.0162(8) Uani 1 1 d . . .
C15 C 0.56728(16) -0.0693(4) 0.3115(3) 0.0196(9) Uani 1 1 d . . .
C16 C 0.57695(16) -0.1109(4) 0.2352(3) 0.0206(9) Uani 1 1 d . . .
H16A H 0.5531 -0.0751 0.1756 0.031 Uiso 1 1 calc R . .
H16B H 0.5746 -0.1993 0.2305 0.031 Uiso 1 1 calc R . .
H16C H 0.6095 -0.0856 0.2493 0.031 Uiso 1 1 calc R . .
C17 C 0.56029(15) -0.2856(4) 0.3550(3) 0.0199(9) Uani 1 1 d . . .
H17A H 0.5548 -0.3021 0.2910 0.024 Uiso 1 1 calc R . .
H17B H 0.5337 -0.3241 0.3610 0.024 Uiso 1 1 calc R . .
S18 S 0.61808(4) -0.35472(10) 0.44052(8) 0.0213(2) Uani 1 1 d . . .
C19 C 0.65784(15) -0.2938(4) 0.4055(3) 0.0191(9) Uani 1 1 d . . .
N20 N 0.66998(13) -0.3441(3) 0.3460(3) 0.0200(8) Uani 1 1 d . . .
C21 C 0.70116(16) -0.2682(4) 0.3389(3) 0.0226(10) Uani 1 1 d . . .
H21 H 0.7157 -0.2814 0.3006 0.027 Uiso 1 1 calc R . .
C22 C 0.70894(17) -0.1697(4) 0.3943(4) 0.0268(10) Uani 1 1 d . . .
H22 H 0.7294 -0.1027 0.4024 0.032 Uiso 1 1 calc R . .
N23 N 0.68105(13) -0.1878(3) 0.4361(3) 0.0230(8) Uani 1 1 d . . .
H23 H 0.6787 -0.1386 0.4760 0.028 Uiso 1 1 calc R . .
O24 O 0.69438(13) -0.0292(3) 0.5812(2) 0.0258(7) Uani 1 1 d . . .
H24 H 0.7232 -0.0130 0.6203 0.031 Uiso 1 1 calc R . .
C25 C 0.6685(2) -0.0612(5) 0.6295(4) 0.0398(13) Uani 1 1 d . . .
H25A H 0.6893 -0.1109 0.6842 0.060 Uiso 1 1 calc R . .
H25B H 0.6395 -0.1072 0.5874 0.060 Uiso 1 1 calc R . .
H25C H 0.6591 0.0124 0.6500 0.060 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
I1 0.02483(17) 0.03145(18) 0.02076(16) -0.00102(13) 0.01306(13) 0.00133(13)
Cd1 0.01974(17) 0.01527(15) 0.01863(17) 0.00091(12) 0.00844(14) -0.00034(12)
N1 0.022(2) 0.0177(17) 0.0196(19) 0.0013(15) 0.0098(16) 0.0011(15)
I2 0.02136(17) 0.02362(16) 0.02772(18) -0.00596(13) 0.00396(14) 0.00221(12)
C2 0.026(3) 0.023(2) 0.021(2) -0.002(2) 0.007(2) -0.0009(19)
C3 0.033(3) 0.031(3) 0.019(2) -0.001(2) 0.011(2) 0.000(2)
N4 0.032(2) 0.0189(18) 0.026(2) 0.0093(17) 0.0166(19) 0.0069(16)
C5 0.023(2) 0.020(2) 0.021(2) 0.0022(18) 0.013(2) -0.0004(18)
S6 0.0376(7) 0.0203(5) 0.0298(7) -0.0054(5) 0.0231(6) -0.0081(5)
C7 0.027(3) 0.023(2) 0.023(2) 0.004(2) 0.006(2) -0.003(2)
C8 0.016(2) 0.018(2) 0.021(2) 0.0085(18) 0.0071(19) 0.0043(17)
C9 0.014(2) 0.017(2) 0.030(3) 0.0011(19) 0.008(2) 0.0023(17)
C10 0.030(3) 0.020(2) 0.051(3) -0.003(2) 0.025(3) 0.002(2)
C11 0.019(2) 0.022(2) 0.032(3) -0.001(2) 0.016(2) 0.0024(18)
C12 0.013(2) 0.021(2) 0.023(2) 0.0018(18) 0.0075(18) -0.0009(17)
C13 0.028(3) 0.032(3) 0.029(3) 0.001(2) 0.018(2) -0.001(2)
C14 0.012(2) 0.0163(19) 0.017(2) -0.0006(17) 0.0041(17) -0.0010(16)
C15 0.016(2) 0.023(2) 0.017(2) 0.0003(18) 0.0050(18) -0.0013(17)
C16 0.024(2) 0.022(2) 0.014(2) -0.0010(18) 0.0084(19) -0.0033(18)
C17 0.017(2) 0.022(2) 0.020(2) 0.0002(18) 0.0078(19) -0.0018(18)
S18 0.0229(6) 0.0191(5) 0.0245(6) 0.0059(5) 0.0135(5) 0.0040(4)
C19 0.018(2) 0.016(2) 0.022(2) 0.0001(18) 0.0092(19) 0.0016(17)
N20 0.0207(19) 0.0189(18) 0.022(2) -0.0017(16) 0.0112(17) 0.0015(15)
C21 0.017(2) 0.025(2) 0.023(2) 0.004(2) 0.0079(19) 0.0065(19)
C22 0.025(2) 0.023(2) 0.036(3) 0.002(2) 0.017(2) -0.0006(19)
N23 0.023(2) 0.0191(18) 0.024(2) -0.0036(16) 0.0094(17) -0.0008(16)
O24 0.0329(19) 0.0227(16) 0.0227(17) 0.0004(14) 0.0143(16) -0.0036(15)
C25 0.033(3) 0.048(3) 0.036(3) 0.003(3) 0.015(3) -0.008(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
I1 Cd1 2.7720(5) . ?
Cd1 N1 2.253(4) . ?
Cd1 N20 2.265(4) 1_565 ?
Cd1 I2 2.6844(5) . ?
N1 C5 1.321(5) . ?
N1 C2 1.376(6) . ?
C2 C3 1.341(7) . ?
C2 H2 0.9500 . ?
C3 N4 1.362(6) . ?
C3 H3 0.9500 . ?
N4 C5 1.356(6) . ?
N4 H4 0.8800 . ?
C5 S6 1.735(5) . ?
S6 C7 1.842(5) . ?
C7 C8 1.490(6) . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 . ?
C8 C9 1.403(6) . ?
C8 C15 1.420(6) . ?
C9 C11 1.394(6) . ?
C9 C10 1.515(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.394(6) . ?
C11 H11 0.9500 . ?
C12 C14 1.394(6) . ?
C12 C13 1.508(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.406(6) . ?
C14 C17 1.500(6) . ?
C15 C16 1.494(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 S18 1.843(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
S18 C19 1.749(4) . ?
C19 N20 1.329(5) . ?
C19 N23 1.343(5) . ?
N20 C21 1.342(6) . ?
N20 Cd1 2.265(4) 1_545 ?
C21 C22 1.360(7) . ?
C21 H21 0.9500 . ?
C22 N23 1.367(6) . ?
C22 H22 0.9500 . ?
N23 H23 0.8800 . ?
O24 C25 1.430(6) . ?
O24 H24 0.8400 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N20 98.44(13) . 1_565 ?
N1 Cd1 I2 120.63(9) . . ?
N20 Cd1 I2 110.51(9) 1_565 . ?
N1 Cd1 I1 102.63(9) . . ?
N20 Cd1 I1 101.34(9) 1_565 . ?
I2 Cd1 I1 119.718(17) . . ?
C5 N1 C2 106.7(4) . . ?
C5 N1 Cd1 122.3(3) . . ?
C2 N1 Cd1 130.9(3) . . ?
C3 C2 N1 109.1(4) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N4 106.8(4) . . ?
C2 C3 H3 126.6 . . ?
N4 C3 H3 126.6 . . ?
C5 N4 C3 107.8(4) . . ?
C5 N4 H4 126.1 . . ?
C3 N4 H4 126.1 . . ?
N1 C5 N4 109.5(4) . . ?
N1 C5 S6 125.2(3) . . ?
N4 C5 S6 125.3(3) . . ?
C5 S6 C7 101.5(2) . . ?
C8 C7 S6 113.8(3) . . ?
C8 C7 H7B 108.8 . . ?
S6 C7 H7B 108.8 . . ?
C8 C7 H7A 108.8 . . ?
S6 C7 H7A 108.8 . . ?
H7B C7 H7A 107.7 . . ?
C9 C8 C15 120.3(4) . . ?
C9 C8 C7 119.9(4) . . ?
C15 C8 C7 119.8(4) . . ?
C11 C9 C8 118.6(4) . . ?
C11 C9 C10 119.0(4) . . ?
C8 C9 C10 122.4(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 122.3(4) . . ?
C9 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C14 C12 C11 119.0(4) . . ?
C14 C12 C13 122.1(4) . . ?
C11 C12 C13 118.9(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 120.6(4) . . ?
C12 C14 C17 118.0(4) . . ?
C15 C14 C17 121.4(4) . . ?
C14 C15 C8 119.2(4) . . ?
C14 C15 C16 121.8(4) . . ?
C8 C15 C16 119.0(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 S18 113.3(3) . . ?
C14 C17 H17A 108.9 . . ?
S18 C17 H17A 108.9 . . ?
C14 C17 H17B 108.9 . . ?
S18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 S18 C17 101.4(2) . . ?
N20 C19 N23 109.6(4) . . ?
N20 C19 S18 126.0(3) . . ?
N23 C19 S18 124.3(3) . . ?
C19 N20 C21 106.8(4) . . ?
C19 N20 Cd1 125.1(3) . 1_545 ?
C21 N20 Cd1 128.1(3) . 1_545 ?
N20 C21 C22 110.1(4) . . ?
N20 C21 H21 124.9 . . ?
C22 C21 H21 124.9 . . ?
C21 C22 N23 105.3(4) . . ?
C21 C22 H22 127.3 . . ?
N23 C22 H22 127.3 . . ?
C19 N23 C22 108.1(4) . . ?
C19 N23 H23 125.9 . . ?
C22 N23 H23 125.9 . . ?
C25 O24 H24 109.5 . . ?
O24 C25 H25A 109.5 . . ?
O24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
N20 Cd1 N1 C5 -175.9(3) 1_565 . . . ?
I2 Cd1 N1 C5 64.1(3) . . . . ?
I1 Cd1 N1 C5 -72.2(3) . . . . ?
N20 Cd1 N1 C2 4.5(4) 1_565 . . . ?
I2 Cd1 N1 C2 -115.5(4) . . . . ?
I1 Cd1 N1 C2 108.2(4) . . . . ?
C5 N1 C2 C3 0.5(5) . . . . ?
Cd1 N1 C2 C3 -179.8(3) . . . . ?
N1 C2 C3 N4 -0.4(5) . . . . ?
C2 C3 N4 C5 0.2(5) . . . . ?
C2 N1 C5 N4 -0.4(5) . . . . ?
Cd1 N1 C5 N4 179.9(3) . . . . ?
C2 N1 C5 S6 -178.5(3) . . . . ?
Cd1 N1 C5 S6 1.8(5) . . . . ?
C3 N4 C5 N1 0.2(5) . . . . ?
C3 N4 C5 S6 178.2(3) . . . . ?
N1 C5 S6 C7 -92.9(4) . . . . ?
N4 C5 S6 C7 89.3(4) . . . . ?
C5 S6 C7 C8 -76.2(4) . . . . ?
S6 C7 C8 C9 104.6(4) . . . . ?
S6 C7 C8 C15 -75.0(5) . . . . ?
C15 C8 C9 C11 -1.4(6) . . . . ?
C7 C8 C9 C11 178.9(4) . . . . ?
C15 C8 C9 C10 -179.7(4) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
C8 C9 C11 C12 1.5(7) . . . . ?
C10 C9 C11 C12 179.8(4) . . . . ?
C9 C11 C12 C14 -1.0(7) . . . . ?
C9 C11 C12 C13 178.2(4) . . . . ?
C11 C12 C14 C15 0.4(6) . . . . ?
C13 C12 C14 C15 -178.7(4) . . . . ?
C11 C12 C14 C17 178.1(4) . . . . ?
C13 C12 C14 C17 -1.0(6) . . . . ?
C12 C14 C15 C8 -0.4(6) . . . . ?
C17 C14 C15 C8 -178.0(4) . . . . ?
C12 C14 C15 C16 179.8(4) . . . . ?
C17 C14 C15 C16 2.1(6) . . . . ?
C9 C8 C15 C14 0.9(6) . . . . ?
C7 C8 C15 C14 -179.4(4) . . . . ?
C9 C8 C15 C16 -179.3(4) . . . . ?
C7 C8 C15 C16 0.4(6) . . . . ?
C12 C14 C17 S18 -78.9(4) . . . . ?
C15 C14 C17 S18 98.8(4) . . . . ?
C14 C17 S18 C19 -68.1(3) . . . . ?
C17 S18 C19 N20 -92.5(4) . . . . ?
C17 S18 C19 N23 87.8(4) . . . . ?
N23 C19 N20 C21 -0.2(5) . . . . ?
S18 C19 N20 C21 -179.9(3) . . . . ?
N23 C19 N20 Cd1 178.9(3) . . . 1_545 ?
S18 C19 N20 Cd1 -0.8(6) . . . 1_545 ?
C19 N20 C21 C22 0.2(5) . . . . ?
Cd1 N20 C21 C22 -178.8(3) 1_545 . . . ?
N20 C21 C22 N23 -0.2(5) . . . . ?
N20 C19 N23 C22 0.1(5) . . . . ?
S18 C19 N23 C22 179.8(3) . . . . ?
C21 C22 N23 C19 0.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O24 0.88 2.00 2.836(5) 158.7 .
N23 H23 O24 0.88 1.96 2.812(5) 163.0 .
O24 H24 I1 0.84 2.67 3.436(3) 151.9 7_656

_diffrn_measured_fraction_theta_max 0.937
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.992
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.170

# Attachment '- 3.CIF'

data_C:\Documents\XM.CIFa
_database_code_depnum_ccdc_archive 'CCDC 776911'
#TrackingRef '- 3.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            work
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 Cd I2 N4 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C21 H26 Cd I2 N6 S2'
_chemical_formula_weight         792.80

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'
S S 0.1246 0.1234 '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
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6481(9)
_cell_length_b                   11.2186(10)
_cell_length_c                   14.1622(13)
_cell_angle_alpha                112.0230(10)
_cell_angle_beta                 91.681(2)
_cell_angle_gamma                101.926(2)
_cell_volume                     1380.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4759
_cell_measurement_theta_min      2.1725
_cell_measurement_theta_max      27.9985

_exptl_crystal_description       shard
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    3.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_T_max  0.7840
_exptl_absorpt_process_details   'SADABS, Bruker (2002a)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 APEX CCD area detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            16003
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         28.31
_reflns_number_total             6381
_reflns_number_gt                5475
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  'publCIF (Westrip, 2006)'

_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 highest residual electron density peaks were located close
to the iodide ions.
;

_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^)+(0.0626P)^2^+0.4647P] 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         6381
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.005
_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
I1 I 0.96944(4) 0.71897(4) 0.94421(3) 0.02924(11) Uani 1 1 d . . .
Cd1 Cd 0.72297(4) 0.65692(3) 0.81793(3) 0.01821(11) Uani 1 1 d . . .
N1 N 0.5431(5) 0.5232(4) 0.8522(3) 0.0196(9) Uani 1 1 d . . .
I2 I 0.75179(4) 0.58557(3) 0.61385(2) 0.02269(11) Uani 1 1 d . . .
C2 C 0.4158(6) 0.5452(5) 0.8872(4) 0.0236(11) Uani 1 1 d . . .
H2 H 0.3865 0.6259 0.9045 0.028 Uiso 1 1 calc R . .
C3 C 0.3385(6) 0.4329(6) 0.8933(4) 0.0251(12) Uani 1 1 d . . .
H3 H 0.2461 0.4197 0.9147 0.030 Uiso 1 1 calc R . .
N4 N 0.4208(5) 0.3430(4) 0.8623(3) 0.0233(10) Uani 1 1 d . . .
H4 H 0.3973 0.2611 0.8587 0.028 Uiso 1 1 calc R . .
C5 C 0.5430(6) 0.3998(5) 0.8383(4) 0.0210(11) Uani 1 1 d . . .
S6 S 0.68646(15) 0.32646(12) 0.80186(10) 0.0231(3) Uani 1 1 d . . .
C7 C 0.6339(6) 0.2317(5) 0.6635(4) 0.0206(10) Uani 1 1 d . . .
H7A H 0.6100 0.2918 0.6324 0.025 Uiso 1 1 calc R . .
H7B H 0.7165 0.1999 0.6321 0.025 Uiso 1 1 calc R . .
C8 C 0.5085(5) 0.1145(5) 0.6373(3) 0.0160(10) Uani 1 1 d . . .
C9 C 0.3744(5) 0.1219(5) 0.6049(4) 0.0171(10) Uani 1 1 d . . .
C10 C 0.3473(6) 0.2429(5) 0.5930(4) 0.0235(11) Uani 1 1 d . . .
H10A H 0.3589 0.3151 0.6607 0.035 Uiso 1 1 calc R . .
H10B H 0.2499 0.2232 0.5601 0.035 Uiso 1 1 calc R . .
H10C H 0.4154 0.2695 0.5505 0.035 Uiso 1 1 calc R . .
C11 C 0.2607(5) 0.0108(5) 0.5809(4) 0.0195(10) Uani 1 1 d . . .
H11 H 0.1689 0.0150 0.5583 0.023 Uiso 1 1 calc R . .
C12 C 0.2774(5) -0.1040(5) 0.5888(4) 0.0179(10) Uani 1 1 d . . .
C13 C 0.1497(5) -0.2193(5) 0.5630(4) 0.0230(11) Uani 1 1 d . . .
H13A H 0.0645 -0.1948 0.5440 0.034 Uiso 1 1 calc R . .
H13B H 0.1358 -0.2424 0.6229 0.034 Uiso 1 1 calc R . .
H13C H 0.1661 -0.2955 0.5055 0.034 Uiso 1 1 calc R . .
C14 C 0.4134(5) -0.1114(5) 0.6196(3) 0.0165(10) Uani 1 1 d . . .
C15 C 0.5305(5) -0.0019(5) 0.6444(4) 0.0152(9) Uani 1 1 d . . .
C16 C 0.6792(5) -0.0081(5) 0.6749(4) 0.0180(10) Uani 1 1 d . . .
H16A H 0.7411 0.0022 0.6235 0.027 Uiso 1 1 calc R . .
H16B H 0.6764 -0.0936 0.6794 0.027 Uiso 1 1 calc R . .
H16C H 0.7168 0.0633 0.7418 0.027 Uiso 1 1 calc R . .
C17 C 0.4302(6) -0.2390(5) 0.6272(4) 0.0200(10) Uani 1 1 d . . .
H17A H 0.5300 -0.2462 0.6186 0.024 Uiso 1 1 calc R . .
H17B H 0.3677 -0.3144 0.5701 0.024 Uiso 1 1 calc R . .
S18 S 0.38639(14) -0.25214(13) 0.74928(10) 0.0226(3) Uani 1 1 d . . .
C19 C 0.5254(5) -0.1325(5) 0.8356(4) 0.0178(10) Uani 1 1 d . . .
N20 N 0.6448(4) -0.1537(4) 0.8698(3) 0.0169(8) Uani 1 1 d . . .
C21 C 0.7233(5) -0.0325(5) 0.9359(4) 0.0194(10) Uani 1 1 d . . .
H21 H 0.8136 -0.0169 0.9727 0.023 Uiso 1 1 calc R . .
C22 C 0.6527(6) 0.0613(5) 0.9409(4) 0.0207(11) Uani 1 1 d . . .
H22 H 0.6839 0.1538 0.9798 0.025 Uiso 1 1 calc R . .
N23 N 0.5271(5) -0.0040(4) 0.8784(3) 0.0200(9) Uani 1 1 d . . .
H23 H 0.4588 0.0326 0.8683 0.024 Uiso 1 1 calc R . .
N24 N 0.2719(5) 0.0817(4) 0.8450(3) 0.0230(9) Uani 1 1 d . . .
C25 C 0.1551(6) 0.0386(5) 0.8151(4) 0.0205(11) Uani 1 1 d . . .
C26 C 0.0043(6) -0.0165(6) 0.7780(4) 0.0308(13) Uani 1 1 d . . .
H26A H -0.0525 0.0325 0.8281 0.046 Uiso 1 1 calc R . .
H26B H -0.0207 -0.1098 0.7686 0.046 Uiso 1 1 calc R . .
H26C H -0.0155 -0.0093 0.7123 0.046 Uiso 1 1 calc R . .
N27 N 0.0012(6) 0.2283(7) 0.6948(6) 0.0578(18) Uani 1 1 d . . .
C28 C 0.0380(6) 0.3282(6) 0.6921(5) 0.0320(13) Uani 1 1 d . . .
C29 C 0.0875(7) 0.4572(6) 0.6871(5) 0.0378(15) Uani 1 1 d . . .
H29A H 0.1185 0.4456 0.6196 0.057 Uiso 1 1 calc R . .
H29B H 0.1678 0.5096 0.7404 0.057 Uiso 1 1 calc R . .
H29C H 0.0097 0.5031 0.6980 0.057 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
I1 0.0239(2) 0.0271(2) 0.0274(2) 0.00181(16) -0.00539(15) 0.00433(15)
Cd1 0.0204(2) 0.01418(19) 0.01728(19) 0.00412(14) 0.00036(14) 0.00231(14)
N1 0.024(2) 0.015(2) 0.016(2) 0.0044(17) -0.0006(17) 0.0006(17)
I2 0.0292(2) 0.02003(18) 0.01765(18) 0.00459(14) 0.00363(14) 0.00846(14)
C2 0.029(3) 0.024(3) 0.015(2) 0.004(2) 0.005(2) 0.008(2)
C3 0.026(3) 0.036(3) 0.014(2) 0.012(2) 0.002(2) 0.004(2)
N4 0.033(3) 0.016(2) 0.018(2) 0.0076(18) -0.0020(19) -0.0012(19)
C5 0.025(3) 0.022(3) 0.012(2) 0.005(2) -0.005(2) 0.004(2)
S6 0.0261(7) 0.0153(6) 0.0228(7) 0.0032(5) -0.0059(5) 0.0035(5)
C7 0.022(3) 0.017(2) 0.021(3) 0.005(2) 0.003(2) 0.004(2)
C8 0.022(3) 0.015(2) 0.009(2) 0.0030(18) 0.0008(18) 0.0031(19)
C9 0.023(3) 0.019(2) 0.010(2) 0.0045(19) 0.0056(19) 0.008(2)
C10 0.028(3) 0.020(3) 0.024(3) 0.008(2) 0.003(2) 0.011(2)
C11 0.018(3) 0.029(3) 0.014(2) 0.008(2) 0.0022(19) 0.012(2)
C12 0.015(2) 0.019(2) 0.014(2) 0.0005(19) 0.0031(18) 0.0022(19)
C13 0.015(3) 0.028(3) 0.023(3) 0.010(2) 0.000(2) 0.000(2)
C14 0.021(3) 0.015(2) 0.010(2) 0.0014(18) -0.0006(19) 0.0031(19)
C15 0.015(2) 0.016(2) 0.013(2) 0.0053(19) 0.0020(18) 0.0041(19)
C16 0.018(2) 0.020(2) 0.017(2) 0.007(2) 0.0037(19) 0.006(2)
C17 0.022(3) 0.016(2) 0.020(3) 0.004(2) -0.001(2) 0.005(2)
S18 0.0215(7) 0.0209(6) 0.0244(7) 0.0124(5) -0.0030(5) -0.0035(5)
C19 0.019(2) 0.015(2) 0.019(2) 0.007(2) 0.003(2) -0.0015(19)
N20 0.021(2) 0.014(2) 0.015(2) 0.0060(16) -0.0002(16) 0.0026(16)
C21 0.018(3) 0.020(3) 0.017(2) 0.005(2) 0.0010(19) 0.003(2)
C22 0.024(3) 0.017(2) 0.017(2) 0.004(2) 0.005(2) 0.001(2)
N23 0.020(2) 0.020(2) 0.021(2) 0.0087(18) 0.0036(17) 0.0043(17)
N24 0.025(3) 0.022(2) 0.022(2) 0.0090(19) 0.0026(19) 0.0059(19)
C25 0.027(3) 0.015(2) 0.021(3) 0.006(2) 0.009(2) 0.008(2)
C26 0.020(3) 0.036(3) 0.029(3) 0.006(3) 0.004(2) 0.002(2)
N27 0.033(3) 0.058(4) 0.086(5) 0.034(4) 0.014(3) 0.005(3)
C28 0.020(3) 0.037(3) 0.032(3) 0.009(3) -0.001(2) 0.002(3)
C29 0.032(3) 0.026(3) 0.048(4) 0.005(3) -0.006(3) 0.012(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
I1 Cd1 2.7332(5) . ?
Cd1 N1 2.240(4) . ?
Cd1 N20 2.268(4) 1_565 ?
Cd1 I2 2.7341(5) . ?
N1 C5 1.323(6) . ?
N1 C2 1.373(7) . ?
C2 C3 1.360(8) . ?
C2 H2 0.9500 . ?
C3 N4 1.364(7) . ?
C3 H3 0.9500 . ?
N4 C5 1.338(7) . ?
N4 H4 0.8800 . ?
C5 S6 1.747(6) . ?
S6 C7 1.839(5) . ?
C7 C8 1.510(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.389(7) . ?
C8 C15 1.405(7) . ?
C9 C11 1.402(7) . ?
C9 C10 1.502(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.375(7) . ?
C11 H11 0.9500 . ?
C12 C14 1.399(7) . ?
C12 C13 1.512(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.410(7) . ?
C14 C17 1.515(7) . ?
C15 C16 1.509(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 S18 1.844(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
S18 C19 1.739(5) . ?
C19 N23 1.334(6) . ?
C19 N20 1.336(6) . ?
N20 C21 1.371(6) . ?
N20 Cd1 2.268(4) 1_545 ?
C21 C22 1.349(7) . ?
C21 H21 0.9500 . ?
C22 N23 1.369(6) . ?
C22 H22 0.9500 . ?
N23 H23 0.8800 . ?
N24 C25 1.130(7) . ?
C25 C26 1.454(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N27 C28 1.119(8) . ?
C28 C29 1.456(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N20 100.43(15) . 1_565 ?
N1 Cd1 I1 112.88(11) . . ?
N20 Cd1 I1 104.62(11) 1_565 . ?
N1 Cd1 I2 114.25(11) . . ?
N20 Cd1 I2 107.13(10) 1_565 . ?
I1 Cd1 I2 115.638(18) . . ?
C5 N1 C2 106.7(4) . . ?
C5 N1 Cd1 123.1(4) . . ?
C2 N1 Cd1 130.2(3) . . ?
C3 C2 N1 108.9(5) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N4 105.8(5) . . ?
C2 C3 H3 127.1 . . ?
N4 C3 H3 127.1 . . ?
C5 N4 C3 108.6(4) . . ?
C5 N4 H4 125.7 . . ?
C3 N4 H4 125.7 . . ?
N1 C5 N4 109.9(5) . . ?
N1 C5 S6 124.7(4) . . ?
N4 C5 S6 125.3(4) . . ?
C5 S6 C7 101.9(2) . . ?
C8 C7 S6 114.4(3) . . ?
C8 C7 H7A 108.7 . . ?
S6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
S6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C15 120.9(4) . . ?
C9 C8 C7 120.1(4) . . ?
C15 C8 C7 119.0(4) . . ?
C8 C9 C11 118.4(4) . . ?
C8 C9 C10 122.6(5) . . ?
C11 C9 C10 119.0(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 122.4(5) . . ?
C12 C11 H11 118.8 . . ?
C9 C11 H11 118.8 . . ?
C11 C12 C14 118.8(5) . . ?
C11 C12 C13 119.6(5) . . ?
C14 C12 C13 121.6(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 120.5(4) . . ?
C12 C14 C17 118.1(4) . . ?
C15 C14 C17 121.3(4) . . ?
C8 C15 C14 118.9(4) . . ?
C8 C15 C16 119.3(4) . . ?
C14 C15 C16 121.8(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 S18 114.0(3) . . ?
C14 C17 H17A 108.8 . . ?
S18 C17 H17A 108.8 . . ?
C14 C17 H17B 108.8 . . ?
S18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 S18 C17 101.7(2) . . ?
N23 C19 N20 109.7(4) . . ?
N23 C19 S18 124.2(4) . . ?
N20 C19 S18 126.1(4) . . ?
C19 N20 C21 106.2(4) . . ?
C19 N20 Cd1 128.7(3) . 1_545 ?
C21 N20 Cd1 124.7(3) . 1_545 ?
C22 C21 N20 109.6(5) . . ?
C22 C21 H21 125.2 . . ?
N20 C21 H21 125.2 . . ?
C21 C22 N23 105.9(4) . . ?
C21 C22 H22 127.1 . . ?
N23 C22 H22 127.1 . . ?
C19 N23 C22 108.6(4) . . ?
C19 N23 H23 125.7 . . ?
C22 N23 H23 125.7 . . ?
N24 C25 C26 179.2(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N27 C28 C29 178.9(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
N20 Cd1 N1 C5 -177.1(4) 1_565 . . . ?
I1 Cd1 N1 C5 -66.3(4) . . . . ?
I2 Cd1 N1 C5 68.6(4) . . . . ?
N20 Cd1 N1 C2 4.4(5) 1_565 . . . ?
I1 Cd1 N1 C2 115.3(4) . . . . ?
I2 Cd1 N1 C2 -109.8(4) . . . . ?
C5 N1 C2 C3 -0.6(6) . . . . ?
Cd1 N1 C2 C3 178.0(3) . . . . ?
N1 C2 C3 N4 0.5(6) . . . . ?
C2 C3 N4 C5 -0.2(6) . . . . ?
C2 N1 C5 N4 0.5(6) . . . . ?
Cd1 N1 C5 N4 -178.2(3) . . . . ?
C2 N1 C5 S6 -175.7(4) . . . . ?
Cd1 N1 C5 S6 5.5(6) . . . . ?
C3 N4 C5 N1 -0.2(6) . . . . ?
C3 N4 C5 S6 176.0(4) . . . . ?
N1 C5 S6 C7 -99.6(5) . . . . ?
N4 C5 S6 C7 84.7(5) . . . . ?
C5 S6 C7 C8 -69.4(4) . . . . ?
S6 C7 C8 C9 103.2(5) . . . . ?
S6 C7 C8 C15 -78.0(5) . . . . ?
C15 C8 C9 C11 0.9(7) . . . . ?
C7 C8 C9 C11 179.7(4) . . . . ?
C15 C8 C9 C10 -178.0(4) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C8 C9 C11 C12 0.5(7) . . . . ?
C10 C9 C11 C12 179.3(5) . . . . ?
C9 C11 C12 C14 -1.6(7) . . . . ?
C9 C11 C12 C13 179.2(5) . . . . ?
C11 C12 C14 C15 1.5(7) . . . . ?
C13 C12 C14 C15 -179.3(4) . . . . ?
C11 C12 C14 C17 -179.5(4) . . . . ?
C13 C12 C14 C17 -0.3(7) . . . . ?
C9 C8 C15 C14 -1.0(7) . . . . ?
C7 C8 C15 C14 -179.9(4) . . . . ?
C9 C8 C15 C16 177.1(4) . . . . ?
C7 C8 C15 C16 -1.8(6) . . . . ?
C12 C14 C15 C8 -0.2(7) . . . . ?
C17 C14 C15 C8 -179.2(4) . . . . ?
C12 C14 C15 C16 -178.3(4) . . . . ?
C17 C14 C15 C16 2.8(7) . . . . ?
C12 C14 C17 S18 -83.6(5) . . . . ?
C15 C14 C17 S18 95.4(5) . . . . ?
C14 C17 S18 C19 -68.9(4) . . . . ?
C17 S18 C19 N23 83.7(5) . . . . ?
C17 S18 C19 N20 -96.9(5) . . . . ?
N23 C19 N20 C21 -0.5(6) . . . . ?
S18 C19 N20 C21 -179.9(4) . . . . ?
N23 C19 N20 Cd1 -173.2(3) . . . 1_545 ?
S18 C19 N20 Cd1 7.3(7) . . . 1_545 ?
C19 N20 C21 C22 -0.6(6) . . . . ?
Cd1 N20 C21 C22 172.5(3) 1_545 . . . ?
N20 C21 C22 N23 1.4(6) . . . . ?
N20 C19 N23 C22 1.3(6) . . . . ?
S18 C19 N23 C22 -179.2(4) . . . . ?
C21 C22 N23 C19 -1.7(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 N24 0.88 2.06 2.901(6) 159.7 .
N23 H23 N24 0.88 2.04 2.909(6) 167.7 .
C26 H26C N27 0.98 2.74 3.375(9) 122.9 .

_diffrn_measured_fraction_theta_max 0.931
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.136
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.200

# Attachment '- 4.CIF'

data_C:\DocumentsXM.CIFb
_database_code_depnum_ccdc_archive 'CCDC 776912'
#TrackingRef '- 4.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            4
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 Cd I2 N4 S2, 2(C H4 O)'
_chemical_formula_sum            'C19 H28 Cd I2 N4 O2 S2'
_chemical_formula_weight         774.77

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'
S S 0.1246 0.1234 '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'
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   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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                   32.585(4)
_cell_length_b                   10.2983(14)
_cell_length_c                   19.944(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.829(2)
_cell_angle_gamma                90.00
_cell_volume                     5426.1(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2658
_cell_measurement_theta_min      2.226
_cell_measurement_theta_max      24.732

_exptl_crystal_description       shard
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_absorpt_coefficient_mu    3.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5344
_exptl_absorpt_correction_T_max  0.8041
_exptl_absorpt_process_details   'SADABS, Bruker (2002a)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 APEX CCD area detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            16699
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         28.33
_reflns_number_total             6331
_reflns_number_gt                4832
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  'publCIF (Westrip, 2006)'

_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 highest residual electron density peaks were located close
to the iodide ions.
;

_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^)+(0.0465P)^2^+10.2111P] 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         6331
_refine_ls_number_parameters     278
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

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
I1 I 0.674872(17) 0.48600(4) 1.12176(3) 0.02649(13) Uani 1 1 d . . .
Cd1 Cd 0.611342(18) 0.57528(5) 0.96210(3) 0.02034(12) Uani 1 1 d . . .
N1 N 0.65236(19) 0.7513(5) 0.9665(3) 0.0186(11) Uani 1 1 d . . .
I2 I 0.59174(2) 0.42531(5) 0.83273(3) 0.03286(14) Uani 1 1 d . . .
C2 C 0.7030(2) 0.7763(7) 1.0218(4) 0.0251(15) Uani 1 1 d . . .
H2 H 0.7266 0.7206 1.0659 0.030 Uiso 1 1 calc R . .
C3 C 0.7142(3) 0.8915(7) 1.0044(4) 0.0274(16) Uani 1 1 d . . .
H3 H 0.7466 0.9314 1.0332 0.033 Uiso 1 1 calc R . .
N4 N 0.6701(2) 0.9395(5) 0.9373(3) 0.0249(13) Uani 1 1 d . . .
H4 H 0.6661 1.0139 0.9125 0.030 Uiso 1 1 calc R . .
C5 C 0.6336(2) 0.8523(6) 0.9158(4) 0.0184(13) Uani 1 1 d . . .
S6 S 0.56983(6) 0.87226(17) 0.83368(10) 0.0217(3) Uani 1 1 d . . .
C7 C 0.5693(2) 0.8063(6) 0.7476(4) 0.0215(14) Uani 1 1 d . . .
H7A H 0.5830 0.7168 0.7616 0.026 Uiso 1 1 calc R . .
H7B H 0.5338 0.8014 0.6978 0.026 Uiso 1 1 calc R . .
C8 C 0.5994(2) 0.8851(6) 0.7277(3) 0.0160(13) Uani 1 1 d . . .
C9 C 0.6466(2) 0.8376(6) 0.7499(3) 0.0189(13) Uani 1 1 d . . .
C10 C 0.6674(2) 0.7076(6) 0.7924(4) 0.0206(14) Uani 1 1 d . . .
H10A H 0.7004 0.6925 0.8029 0.031 Uiso 1 1 calc R . .
H10B H 0.6439 0.6384 0.7567 0.031 Uiso 1 1 calc R . .
H10C H 0.6712 0.7076 0.8449 0.031 Uiso 1 1 calc R . .
C11 C 0.6746(2) 0.9114(6) 0.7314(4) 0.0208(14) Uani 1 1 d . . .
H11 H 0.7062 0.8789 0.7462 0.025 Uiso 1 1 calc R . .
C12 C 0.6579(3) 1.0306(6) 0.6920(4) 0.0227(14) Uani 1 1 d . . .
C13 C 0.6895(3) 1.1043(7) 0.6713(4) 0.0310(17) Uani 1 1 d . . .
H13A H 0.6695 1.1190 0.6114 0.047 Uiso 1 1 calc R . .
H13B H 0.7197 1.0534 0.6889 0.047 Uiso 1 1 calc R . .
H13C H 0.6998 1.1880 0.7001 0.047 Uiso 1 1 calc R . .
C14 C 0.6113(2) 1.0790(6) 0.6704(4) 0.0222(14) Uani 1 1 d . . .
C15 C 0.5821(2) 1.0066(6) 0.6885(4) 0.0206(14) Uani 1 1 d . . .
C16 C 0.5327(2) 1.0611(6) 0.6648(4) 0.0245(15) Uani 1 1 d . . .
H16A H 0.5129 0.9925 0.6678 0.037 Uiso 1 1 calc R . .
H16B H 0.5137 1.0951 0.6082 0.037 Uiso 1 1 calc R . .
H16C H 0.5390 1.1314 0.7029 0.037 Uiso 1 1 calc R . .
C17 C 0.5914(2) 1.2048(6) 0.6240(4) 0.0240(15) Uani 1 1 d . . .
H17A H 0.6196 1.2634 0.6388 0.029 Uiso 1 1 calc R . .
H17B H 0.5698 1.2489 0.6370 0.029 Uiso 1 1 calc R . .
S18 S 0.55412(6) 1.16184(16) 0.51360(10) 0.0238(4) Uani 1 1 d . . .
C19 C 0.5211(2) 1.3040(6) 0.4641(4) 0.0229(14) Uani 1 1 d . . .
N20 N 0.53557(19) 1.3980(5) 0.4365(3) 0.0188(11) Uani 1 1 d . . .
C21 C 0.4967(3) 1.4852(6) 0.3960(4) 0.0241(15) Uani 1 1 d . . .
H21 H 0.4965 1.5628 0.3700 0.029 Uiso 1 1 calc R . .
C22 C 0.4583(3) 1.4423(7) 0.3992(4) 0.0240(15) Uani 1 1 d . . .
H22 H 0.4266 1.4837 0.3763 0.029 Uiso 1 1 calc R . .
N23 N 0.47420(19) 1.3288(5) 0.4417(3) 0.0205(12) Uani 1 1 d . . .
H23 H 0.4567 1.2797 0.4527 0.025 Uiso 1 1 calc R . .
O24 O 0.4157(3) 1.1672(9) 0.4612(5) 0.024(3) Uiso 0.534(19) 1 d PD A 1
C25 C 0.3975(9) 1.154(2) 0.5051(9) 0.045(8) Uiso 0.534(19) 1 d PD A 1
H25A H 0.4255 1.1486 0.5640 0.067 Uiso 0.534(19) 1 calc PR A 1
H25B H 0.3771 1.0747 0.4882 0.067 Uiso 0.534(19) 1 calc PR A 1
H25C H 0.3763 1.2292 0.4958 0.067 Uiso 0.534(19) 1 calc PR A 1
O26 O 0.6804(2) 1.1835(5) 0.8977(4) 0.0518(16) Uani 1 1 d D . .
C27 C 0.7138(3) 1.2235(8) 0.8779(6) 0.052(2) Uani 1 1 d . . .
H27A H 0.7322 1.1480 0.8782 0.078 Uiso 1 1 calc R . .
H27B H 0.7380 1.2868 0.9190 0.078 Uiso 1 1 calc R . .
H27C H 0.6943 1.2635 0.8229 0.078 Uiso 1 1 calc R . .
H26 H 0.6568 1.2507 0.8757 0.150 Uiso 1 1 d RD . .
O28 O 0.4101(5) 1.2384(13) 0.4798(8) 0.050(5) Uiso 0.466(19) 1 d PD A 2
C29 C 0.3900(8) 1.1485(16) 0.5074(8) 0.029(6) Uiso 0.466(19) 1 d P A 2
H29A H 0.4044 1.1654 0.5656 0.043 Uiso 0.466(19) 1 calc PR A 2
H29B H 0.3986 1.0600 0.5016 0.043 Uiso 0.466(19) 1 calc PR A 2
H29C H 0.3531 1.1579 0.4740 0.043 Uiso 0.466(19) 1 calc PR A 2
H24 H 0.3964 1.1370 0.4091 0.120 Uiso 0.534(19) 1 d PRD A 1
H28 H 0.3928 1.3120 0.4713 0.120 Uiso 0.466(19) 1 d PRD A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0221(2) 0.0323(3) 0.0199(2) 0.00564(19) 0.00944(19) 0.00429(19)
Cd1 0.0180(3) 0.0250(3) 0.0182(2) 0.00074(19) 0.0107(2) 0.0011(2)
N1 0.015(3) 0.026(3) 0.018(3) -0.003(2) 0.011(2) -0.001(2)
I2 0.0459(3) 0.0275(3) 0.0245(2) 0.00108(19) 0.0203(2) 0.0076(2)
C2 0.020(4) 0.037(4) 0.021(3) -0.002(3) 0.013(3) 0.006(3)
C3 0.018(4) 0.042(4) 0.022(3) -0.004(3) 0.012(3) 0.001(3)
N4 0.023(3) 0.021(3) 0.035(3) -0.005(2) 0.019(3) -0.006(2)
C5 0.016(3) 0.022(3) 0.016(3) -0.001(3) 0.009(3) 0.004(3)
S6 0.0176(8) 0.0290(9) 0.0218(8) 0.0025(7) 0.0133(7) 0.0035(7)
C7 0.022(4) 0.025(3) 0.018(3) 0.002(3) 0.013(3) -0.001(3)
C8 0.017(3) 0.016(3) 0.015(3) -0.005(2) 0.010(3) -0.004(2)
C9 0.024(4) 0.019(3) 0.012(3) 0.000(2) 0.010(3) -0.001(3)
C10 0.013(3) 0.030(4) 0.021(3) 0.000(3) 0.010(3) 0.003(3)
C11 0.020(3) 0.030(4) 0.017(3) 0.002(3) 0.014(3) 0.003(3)
C12 0.021(4) 0.029(4) 0.018(3) 0.005(3) 0.011(3) -0.002(3)
C13 0.023(4) 0.038(4) 0.027(4) 0.013(3) 0.012(3) -0.001(3)
C14 0.024(4) 0.025(4) 0.017(3) 0.002(3) 0.011(3) 0.001(3)
C15 0.022(4) 0.023(3) 0.019(3) -0.005(3) 0.013(3) -0.001(3)
C16 0.021(4) 0.026(4) 0.027(3) 0.008(3) 0.015(3) 0.005(3)
C17 0.021(4) 0.027(4) 0.020(3) 0.002(3) 0.010(3) -0.008(3)
S18 0.0246(9) 0.0232(9) 0.0215(8) 0.0022(7) 0.0122(8) 0.0017(7)
C19 0.022(4) 0.028(4) 0.012(3) 0.001(3) 0.006(3) 0.002(3)
N20 0.010(3) 0.027(3) 0.016(3) -0.001(2) 0.006(2) 0.000(2)
C21 0.026(4) 0.023(4) 0.022(3) -0.002(3) 0.014(3) 0.000(3)
C22 0.020(4) 0.031(4) 0.018(3) 0.000(3) 0.010(3) 0.004(3)
N23 0.014(3) 0.028(3) 0.020(3) -0.002(2) 0.010(2) 0.001(2)
O26 0.059(4) 0.029(3) 0.087(5) 0.008(3) 0.054(4) 0.009(3)
C27 0.050(6) 0.050(6) 0.070(6) -0.018(5) 0.043(5) -0.014(4)

_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.
One of the methanol molecules is modeled as being disordered. The disorder
was modeled by constraining the sum of the site occupancies of the two
components to unity. The OH hydrogen atoms were not located but were added
in positions that are chemically sensible. Based on the positions of the two
hydroxyl oxygen atms it is reasonable to infer that one participate in an
O-H...I hydrogen bond and the other in an O-H...pi interaction. The H...I
contact distance was restrained as were the H24...C12 and H24...C14 distances
to the symmetry-generated aromatic ring. All hydroxyl O-H distances were
restrained to 0.9A.
;

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
I1 Cd1 2.7482(7) . ?
Cd1 N1 2.223(5) . ?
Cd1 N20 2.226(5) 6_576 ?
Cd1 I2 2.7424(7) . ?
N1 C5 1.325(8) . ?
N1 C2 1.368(8) . ?
C2 C3 1.347(10) . ?
C2 H2 0.9500 . ?
C3 N4 1.360(8) . ?
C3 H3 0.9500 . ?
N4 C5 1.345(8) . ?
N4 H4 0.8800 . ?
C5 S6 1.748(6) . ?
S6 C7 1.837(6) . ?
C7 C8 1.495(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C15 1.407(8) . ?
C8 C9 1.416(9) . ?
C9 C11 1.392(9) . ?
C9 C10 1.516(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.386(9) . ?
C11 H11 0.9500 . ?
C12 C14 1.405(9) . ?
C12 C13 1.520(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.412(9) . ?
C14 C17 1.501(9) . ?
C15 C16 1.498(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 S18 1.840(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
S18 C19 1.742(7) . ?
C19 N20 1.330(8) . ?
C19 N23 1.341(8) . ?
N20 C21 1.366(8) . ?
N20 Cd1 2.226(5) 6_575 ?
C21 C22 1.365(9) . ?
C21 H21 0.9500 . ?
C22 N23 1.356(8) . ?
C22 H22 0.9500 . ?
N23 H23 0.8800 . ?
O24 C25 1.324(16) . ?
O24 H24 0.8975 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O26 C27 1.421(9) . ?
O26 H26 0.9312 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O28 C29 1.42(2) . ?
O28 H28 0.8998 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N20 117.94(19) . 6_576 ?
N1 Cd1 I2 107.47(12) . . ?
N20 Cd1 I2 103.73(13) 6_576 . ?
N1 Cd1 I1 101.48(13) . . ?
N20 Cd1 I1 106.82(13) 6_576 . ?
I2 Cd1 I1 120.28(2) . . ?
C5 N1 C2 105.6(5) . . ?
C5 N1 Cd1 127.7(4) . . ?
C2 N1 Cd1 126.8(4) . . ?
C3 C2 N1 109.9(6) . . ?
C3 C2 H2 125.1 . . ?
N1 C2 H2 125.1 . . ?
C2 C3 N4 106.4(6) . . ?
C2 C3 H3 126.8 . . ?
N4 C3 H3 126.8 . . ?
C5 N4 C3 107.5(6) . . ?
C5 N4 H4 126.3 . . ?
C3 N4 H4 126.3 . . ?
N1 C5 N4 110.7(6) . . ?
N1 C5 S6 124.9(5) . . ?
N4 C5 S6 124.3(5) . . ?
C5 S6 C7 100.9(3) . . ?
C8 C7 S6 113.5(4) . . ?
C8 C7 H7A 108.9 . . ?
S6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
S6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C15 C8 C9 119.3(6) . . ?
C15 C8 C7 121.2(6) . . ?
C9 C8 C7 119.5(5) . . ?
C11 C9 C8 119.3(6) . . ?
C11 C9 C10 118.9(6) . . ?
C8 C9 C10 121.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 122.2(6) . . ?
C12 C11 H11 118.9 . . ?
C9 C11 H11 118.9 . . ?
C11 C12 C14 119.0(6) . . ?
C11 C12 C13 119.5(6) . . ?
C14 C12 C13 121.5(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 120.2(6) . . ?
C12 C14 C17 119.7(6) . . ?
C15 C14 C17 120.1(6) . . ?
C8 C15 C14 120.1(6) . . ?
C8 C15 C16 121.1(6) . . ?
C14 C15 C16 118.9(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 S18 105.9(4) . . ?
C14 C17 H17A 110.5 . . ?
S18 C17 H17A 110.5 . . ?
C14 C17 H17B 110.5 . . ?
S18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C19 S18 C17 103.4(3) . . ?
N20 C19 N23 109.6(6) . . ?
N20 C19 S18 126.5(5) . . ?
N23 C19 S18 123.7(5) . . ?
C19 N20 C21 107.0(5) . . ?
C19 N20 Cd1 127.6(4) . 6_575 ?
C21 N20 Cd1 125.1(4) . 6_575 ?
C22 C21 N20 108.6(6) . . ?
C22 C21 H21 125.7 . . ?
N20 C21 H21 125.7 . . ?
N23 C22 C21 106.4(6) . . ?
N23 C22 H22 126.8 . . ?
C21 C22 H22 126.8 . . ?
C19 N23 C22 108.5(6) . . ?
C19 N23 H23 125.7 . . ?
C22 N23 H23 125.7 . . ?
C27 O26 H26 102.0 . . ?
O26 C27 H27A 109.5 . . ?
O26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 O28 H28 104.0 . . ?
O28 C29 H29A 109.5 . . ?
O28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
N20 Cd1 N1 C5 -42.7(5) 6_576 . . . ?
I2 Cd1 N1 C5 74.0(5) . . . . ?
I1 Cd1 N1 C5 -158.9(5) . . . . ?
N20 Cd1 N1 C2 138.9(5) 6_576 . . . ?
I2 Cd1 N1 C2 -104.5(5) . . . . ?
I1 Cd1 N1 C2 22.6(5) . . . . ?
C5 N1 C2 C3 0.2(7) . . . . ?
Cd1 N1 C2 C3 179.0(4) . . . . ?
N1 C2 C3 N4 0.0(7) . . . . ?
C2 C3 N4 C5 -0.3(7) . . . . ?
C2 N1 C5 N4 -0.4(7) . . . . ?
Cd1 N1 C5 N4 -179.1(4) . . . . ?
C2 N1 C5 S6 -178.9(5) . . . . ?
Cd1 N1 C5 S6 2.3(8) . . . . ?
C3 N4 C5 N1 0.4(7) . . . . ?
C3 N4 C5 S6 179.0(5) . . . . ?
N1 C5 S6 C7 -94.4(6) . . . . ?
N4 C5 S6 C7 87.2(6) . . . . ?
C5 S6 C7 C8 -65.9(5) . . . . ?
S6 C7 C8 C15 -72.7(7) . . . . ?
S6 C7 C8 C9 106.4(6) . . . . ?
C15 C8 C9 C11 -0.9(8) . . . . ?
C7 C8 C9 C11 -180.0(5) . . . . ?
C15 C8 C9 C10 179.9(5) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C8 C9 C11 C12 0.2(9) . . . . ?
C10 C9 C11 C12 179.4(6) . . . . ?
C9 C11 C12 C14 0.4(9) . . . . ?
C9 C11 C12 C13 -178.2(6) . . . . ?
C11 C12 C14 C15 -0.3(9) . . . . ?
C13 C12 C14 C15 178.3(6) . . . . ?
C11 C12 C14 C17 -177.0(6) . . . . ?
C13 C12 C14 C17 1.6(9) . . . . ?
C9 C8 C15 C14 1.0(9) . . . . ?
C7 C8 C15 C14 -180.0(6) . . . . ?
C9 C8 C15 C16 -179.4(5) . . . . ?
C7 C8 C15 C16 -0.3(9) . . . . ?
C12 C14 C15 C8 -0.4(9) . . . . ?
C17 C14 C15 C8 176.3(5) . . . . ?
C12 C14 C15 C16 179.9(6) . . . . ?
C17 C14 C15 C16 -3.4(9) . . . . ?
C12 C14 C17 S18 88.8(6) . . . . ?
C15 C14 C17 S18 -87.9(6) . . . . ?
C14 C17 S18 C19 167.2(5) . . . . ?
C17 S18 C19 N20 92.7(6) . . . . ?
C17 S18 C19 N23 -93.5(6) . . . . ?
N23 C19 N20 C21 0.5(7) . . . . ?
S18 C19 N20 C21 175.1(5) . . . . ?
N23 C19 N20 Cd1 173.9(4) . . . 6_575 ?
S18 C19 N20 Cd1 -11.5(8) . . . 6_575 ?
C19 N20 C21 C22 -0.2(7) . . . . ?
Cd1 N20 C21 C22 -173.9(4) 6_575 . . . ?
N20 C21 C22 N23 -0.1(7) . . . . ?
N20 C19 N23 C22 -0.6(7) . . . . ?
S18 C19 N23 C22 -175.3(5) . . . . ?
C21 C22 N23 C19 0.4(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O26 0.88 1.87 2.713(8) 158.7 .
N23 H23 O24 0.88 1.85 2.723(10) 172.0 .
O26 H26 I2 0.93 2.52 3.441(5) 171.7 1_565

_diffrn_measured_fraction_theta_max 0.936
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.190