 
data_s92 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C26 H38 Cd I4 N6 O4' 
_chemical_formula_weight          1118.62 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 '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' 
 'Cd'  'Cd'  -0.8075   1.2024 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/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                    16.249(5) 
_cell_length_b                    10.8064(10) 
_cell_length_c                    21.254(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  105.93(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      3588.7(15) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.14
_exptl_crystal_size_mid           0.14
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.070 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2112 
_exptl_absorpt_coefficient_mu     4.087 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14367 
_diffrn_reflns_av_R_equivalents   0.1004 
_diffrn_reflns_av_sigmaI/netI     0.3436 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.99 
_diffrn_reflns_theta_max          24.96 
_reflns_number_total              5457 
_reflns_number_observed           2787 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-92 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F² for ALL reflections except for 11 with very negative F² 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F², conventional R-factors R 
 are based on F, with F set to zero for negative F². The observed criterion 
 of F² > 2sigma(F²) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5446 
_refine_ls_number_parameters      380 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.0891 
_refine_ls_R_factor_obs           0.0334 
_refine_ls_wR_factor_all          0.0909 
_refine_ls_wR_factor_obs          0.0644 
_refine_ls_goodness_of_fit_all    0.541 
_refine_ls_goodness_of_fit_obs    0.705 
_refine_ls_restrained_S_all       0.697 
_refine_ls_restrained_S_obs       0.704 
_refine_ls_shift/esd_max          -0.061 
_refine_ls_shift/esd_mean         0.002 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Cd1 Cd 0.74709(5) 0.26802(5) 0.46998(3) 0.0227(2) Uani 1 d . . 
I1 I 0.78375(5) 0.06563(5) 0.40080(3) 0.0330(2) Uani 1 d . . 
I2 I 0.89606(5) 0.40138(6) 0.52055(4) 0.0377(2) Uani 1 d . . 
I3 I 0.68326(4) 0.17254(5) 0.56933(3) 0.0244(2) Uani 1 d . . 
I4 I 0.63143(5) 0.41961(6) 0.38241(3) 0.0461(2) Uani 1 d . . 
O1 O 0.6273(4) -0.2289(5) 0.5426(3) 0.025(2) Uani 1 d . . 
O2 O 0.5945(4) -0.2826(5) 0.7509(3) 0.028(2) Uani 1 d . . 
O3 O 1.0203(5) 0.1207(5) 0.6752(4) 0.047(2) Uani 1 d . . 
O4 O 0.7743(4) -0.0809(5) 0.6915(3) 0.030(2) Uani 1 d . . 
N1 N 0.4730(5) 0.1146(6) 0.6267(4) 0.019(2) Uani 1 d . . 
N2 N 0.6291(5) -0.2793(6) 0.5974(4) 0.018(2) Uani 1 d . . 
N3 N 0.6153(5) -0.3034(6) 0.6968(4) 0.025(2) Uani 1 d . . 
N4 N 0.8840(6) -0.1991(6) 0.4954(4) 0.025(2) Uani 1 d . . 
N5 N 0.9559(5) 0.0878(6) 0.6946(4) 0.027(2) Uani 1 d . . 
N6 N 0.8388(5) -0.0058(6) 0.7016(3) 0.021(2) Uani 1 d . . 
C1 C 0.4283(7) 0.2367(6) 0.6179(4) 0.040(3) Uani 1 d . . 
H1A H 0.3809(23) 0.2333(18) 0.6367(25) 0.059 Uiso 1 calc R . 
H1B H 0.4077(32) 0.2551(25) 0.5721(4) 0.059 Uiso 1 calc R . 
H1C H 0.4675(12) 0.3000(10) 0.6393(24) 0.059 Uiso 1 calc R . 
C2 C 0.4554(6) 0.0355(8) 0.5749(4) 0.024(2) Uani 1 d . . 
H2 H 0.4157(6) 0.0569(8) 0.5358(4) 0.028 Uiso 1 calc R . 
C3 C 0.4972(6) -0.0769(7) 0.5810(4) 0.022(2) Uani 1 d . . 
H3 H 0.4867(6) -0.1302(7) 0.5453(4) 0.026 Uiso 1 calc R . 
C4 C 0.5547(6) -0.1115(7) 0.6398(4) 0.014(2) Uani 1 d . . 
C5 C 0.5678(6) -0.0281(8) 0.6918(4) 0.024(2) Uani 1 d . . 
H5 H 0.6057(6) -0.0482(8) 0.7319(4) 0.029 Uiso 1 calc R . 
C6 C 0.5257(6) 0.0830(7) 0.6844(4) 0.020(2) Uani 1 d . . 
H6 H 0.5339(6) 0.1366(7) 0.7198(4) 0.025 Uiso 1 calc R . 
C7 C 0.5993(6) -0.2288(8) 0.6442(4) 0.016(2) Uani 1 d . . 
C8 C 0.6586(6) -0.4116(7) 0.6139(4) 0.017(2) Uani 1 d . . 
C9 C 0.5870(6) -0.4903(7) 0.5735(4) 0.028(3) Uani 1 d . . 
H9A H 0.6019(15) -0.5761(8) 0.5807(19) 0.043 Uiso 1 calc R . 
H9B H 0.5779(21) -0.4710(32) 0.5280(4) 0.043 Uiso 1 calc R . 
H9C H 0.5356(10) -0.4740(34) 0.5860(17) 0.043 Uiso 1 calc R . 
C10 C 0.7374(6) -0.4378(8) 0.5956(5) 0.030(3) Uani 1 d . . 
H10A H 0.7543(19) -0.5220(16) 0.6064(23) 0.044 Uiso 1 calc R . 
H10B H 0.7820(10) -0.3833(32) 0.6190(18) 0.044 Uiso 1 calc R . 
H10C H 0.7276(10) -0.4253(44) 0.5494(6) 0.044 Uiso 1 calc R . 
C11 C 0.6681(6) -0.4149(7) 0.6901(4) 0.019(2) Uani 1 d . . 
C12 C 0.7576(6) -0.3895(7) 0.7320(5) 0.032(3) Uani 1 d . . 
H12A H 0.7929(10) -0.4607(19) 0.7320(20) 0.049 Uiso 1 calc R . 
H12B H 0.7561(7) -0.3720(45) 0.7760(7) 0.049 Uiso 1 calc R . 
H12C H 0.7808(13) -0.3196(30) 0.7149(15) 0.049 Uiso 1 calc R . 
C13 C 0.6302(6) -0.5286(7) 0.7128(4) 0.030(3) Uani 1 d . . 
H13A H 0.6355(31) -0.5219(24) 0.7588(7) 0.045 Uiso 1 calc R . 
H13B H 0.6602(24) -0.6009(9) 0.7049(25) 0.045 Uiso 1 calc R . 
H13C H 0.5708(11) -0.5353(29) 0.6893(19) 0.045 Uiso 1 calc R . 
C14 C 0.8772(6) -0.2647(8) 0.4313(4) 0.035(3) Uani 1 d . . 
H14A H 0.9336(6) -0.2812(44) 0.4272(12) 0.053 Uiso 1 calc R . 
H14B H 0.8468(31) -0.2132(23) 0.3957(4) 0.053 Uiso 1 calc R . 
H14C H 0.8470(30) -0.3412(25) 0.4304(12) 0.053 Uiso 1 calc R . 
C15 C 0.9581(7) -0.1424(7) 0.5281(5) 0.026(2) Uani 1 d . . 
H15 H 1.0057(7) -0.1496(7) 0.5120(5) 0.031 Uiso 1 calc R . 
C16 C 0.9648(6) -0.0760(7) 0.5830(4) 0.023(2) Uani 1 d . . 
H16 H 1.0163(6) -0.0389(7) 0.6052(4) 0.027 Uiso 1 calc R . 
C17 C 0.8916(6) -0.0645(7) 0.6058(4) 0.021(2) Uani 1 d U . 
C18 C 0.8173(6) -0.1228(7) 0.5719(4) 0.023(2) Uani 1 d . . 
H18 H 0.7692(6) -0.1192(7) 0.5875(4) 0.028 Uiso 1 calc R . 
C19 C 0.8139(7) -0.1865(7) 0.5151(5) 0.027(3) Uani 1 d . . 
H19 H 0.7625(7) -0.2206(7) 0.4907(5) 0.033 Uiso 1 calc R . 
C20 C 0.8953(6) 0.0013(8) 0.6656(4) 0.016(2) Uani 1 d . . 
C21 C 0.9367(6) 0.1496(7) 0.7513(4) 0.027(3) Uani 1 d . . 
C22 C 1.0163(6) 0.1554(8) 0.8066(5) 0.039(3) Uani 1 d . . 
H22A H 1.0029(8) 0.1862(47) 0.8450(8) 0.059 Uiso 1 calc R . 
H22B H 1.0568(14) 0.2097(40) 0.7952(11) 0.059 Uiso 1 calc R . 
H22C H 1.0406(20) 0.0741(12) 0.8151(18) 0.059 Uiso 1 calc R . 
C23 C 0.9078(7) 0.2852(8) 0.7287(6) 0.055(4) Uani 1 d . . 
H23A H 0.8905(44) 0.3270(23) 0.7629(15) 0.082 Uiso 1 calc R . 
H23B H 0.8606(30) 0.2823(8) 0.6899(21) 0.082 Uiso 1 calc R . 
H23C H 0.9547(15) 0.3289(22) 0.7196(34) 0.082 Uiso 1 calc R . 
C24 C 0.8622(6) 0.0721(8) 0.7626(4) 0.019(2) Uani 1 d . . 
C25 C 0.7823(6) 0.1458(8) 0.7673(4) 0.034(3) Uani 1 d . . 
H25A H 0.7987(9) 0.2059(34) 0.8017(17) 0.052 Uiso 1 calc R . 
H25B H 0.7411(16) 0.0900(10) 0.7765(26) 0.052 Uiso 1 calc R . 
H25C H 0.7574(20) 0.1872(40) 0.7265(10) 0.052 Uiso 1 calc R . 
C26 C 0.8893(7) -0.0170(8) 0.8205(4) 0.045(3) Uani 1 d . . 
H26A H 0.9089(38) 0.0295(8) 0.8604(5) 0.067 Uiso 1 calc R . 
H26B H 0.9347(27) -0.0691(39) 0.8151(16) 0.067 Uiso 1 calc R . 
H26C H 0.8414(12) -0.0672(40) 0.8225(18) 0.067 Uiso 1 calc R . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Cd1 I2 2.7682(12) . ? 
Cd1 I4 2.7855(11) . ? 
Cd1 I1 2.7894(9) . ? 
Cd1 I3 2.7931(11) . ? 
O1 N2 1.278(8) . ? 
O2 N3 1.303(8) . ? 
O3 N5 1.278(9) . ? 
O4 N6 1.296(8) . ? 
N1 C6 1.333(10) . ? 
N1 C2 1.362(10) . ? 
N1 C1 1.492(9) . ? 
N2 C7 1.336(10) . ? 
N2 C8 1.518(10) . ? 
N3 C7 1.344(10) . ? 
N3 C11 1.509(10) . ? 
N4 C19 1.325(11) . ? 
N4 C15 1.360(11) . ? 
N4 C14 1.512(10) . ? 
N5 C20 1.375(10) . ? 
N5 C21 1.483(11) . ? 
N6 C20 1.349(10) . ? 
N6 C24 1.505(10) . ? 
C2 C3 1.379(10) . ? 
C3 C4 1.392(11) . ? 
C4 C5 1.395(11) . ? 
C4 C7 1.450(11) . ? 
C5 C6 1.369(11) . ? 
C8 C10 1.464(11) . ? 
C8 C9 1.506(11) . ? 
C8 C11 1.583(12) . ? 
C11 C12 1.507(12) . ? 
C11 C13 1.513(10) . ? 
C15 C16 1.349(11) . ? 
C16 C17 1.408(12) . ? 
C17 C18 1.377(12) . ? 
C17 C20 1.442(11) . ? 
C18 C19 1.377(11) . ? 
C21 C22 1.491(12) . ? 
C21 C24 1.545(12) . ? 
C21 C23 1.572(11) . ? 
C24 C26 1.529(11) . ? 
C24 C25 1.549(12) . ? 
 
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 
I2 Cd1 I4 108.11(3) . . ? 
I2 Cd1 I1 108.81(3) . . ? 
I4 Cd1 I1 108.15(3) . . ? 
I2 Cd1 I3 111.43(4) . . ? 
I4 Cd1 I3 113.57(4) . . ? 
I1 Cd1 I3 106.63(3) . . ? 
C6 N1 C2 121.5(7) . . ? 
C6 N1 C1 120.7(7) . . ? 
C2 N1 C1 117.8(7) . . ? 
O1 N2 C7 125.5(7) . . ? 
O1 N2 C8 122.6(7) . . ? 
C7 N2 C8 111.7(7) . . ? 
O2 N3 C7 126.3(7) . . ? 
O2 N3 C11 120.8(7) . . ? 
C7 N3 C11 112.7(7) . . ? 
C19 N4 C15 120.7(8) . . ? 
C19 N4 C14 118.4(9) . . ? 
C15 N4 C14 120.4(9) . . ? 
O3 N5 C20 126.3(7) . . ? 
O3 N5 C21 120.8(7) . . ? 
C20 N5 C21 112.8(8) . . ? 
O4 N6 C20 126.0(7) . . ? 
O4 N6 C24 119.6(7) . . ? 
C20 N6 C24 114.1(7) . . ? 
N1 C2 C3 119.3(8) . . ? 
C2 C3 C4 120.8(8) . . ? 
C5 C4 C3 117.2(8) . . ? 
C5 C4 C7 123.3(8) . . ? 
C3 C4 C7 119.5(8) . . ? 
C6 C5 C4 120.9(9) . . ? 
N1 C6 C5 120.3(8) . . ? 
N3 C7 N2 110.3(7) . . ? 
N3 C7 C4 123.8(8) . . ? 
N2 C7 C4 125.9(8) . . ? 
C10 C8 C9 109.5(7) . . ? 
C10 C8 N2 111.4(7) . . ? 
C9 C8 N2 104.7(7) . . ? 
C10 C8 C11 114.9(8) . . ? 
C9 C8 C11 114.4(7) . . ? 
N2 C8 C11 101.2(6) . . ? 
N3 C11 C12 106.3(7) . . ? 
N3 C11 C13 109.0(7) . . ? 
C12 C11 C13 111.7(7) . . ? 
N3 C11 C8 100.4(6) . . ? 
C12 C11 C8 114.1(7) . . ? 
C13 C11 C8 114.3(7) . . ? 
C16 C15 N4 122.1(9) . . ? 
C15 C16 C17 118.0(9) . . ? 
C18 C17 C16 118.8(8) . . ? 
C18 C17 C20 120.3(9) . . ? 
C16 C17 C20 120.8(9) . . ? 
C19 C18 C17 120.4(10) . . ? 
N4 C19 C18 119.8(10) . . ? 
N6 C20 N5 107.3(8) . . ? 
N6 C20 C17 127.0(8) . . ? 
N5 C20 C17 125.7(8) . . ? 
N5 C21 C22 109.1(8) . . ? 
N5 C21 C24 103.3(7) . . ? 
C22 C21 C24 116.6(8) . . ? 
N5 C21 C23 106.5(7) . . ? 
C22 C21 C23 108.8(7) . . ? 
C24 C21 C23 111.8(8) . . ? 
N6 C24 C26 106.9(7) . . ? 
N6 C24 C21 101.1(7) . . ? 
C26 C24 C21 113.7(8) . . ? 
N6 C24 C25 109.0(7) . . ? 
C26 C24 C25 109.5(7) . . ? 
C21 C24 C25 116.0(7) . . ? 
 
_refine_diff_density_max    1.198 
_refine_diff_density_min   -0.750 
_refine_diff_density_rms    0.144 
