# Copyright The Royal Society of Chemistry, 1999
# CCDC Number 186/1293

data_Zn  
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C34 H33 N6 O2.50 S2 Zn' 
_chemical_formula_weight          695.15 
_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' 
 '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' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zn'  'Zn'   0.2839   1.4301 
 '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                    49.218(4) 
_cell_length_b                    8.1460(10) 
_cell_length_c                    17.1460(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  104.92 
_cell_angle_gamma                 90.00 
_cell_volume                      6642.6(11) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     291(2) 
_cell_measurement_reflns_used     36 
_cell_measurement_theta_min       3.46 
_cell_measurement_theta_max       17.47 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.60 
_exptl_crystal_size_mid           0.58 
_exptl_crystal_size_min           0.36 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.390 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2888 
_exptl_absorpt_coefficient_mu     0.907 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.8307 
_exptl_absorpt_correction_T_max   0.9719 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       291(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         2.08 
_diffrn_reflns_number             7324 
_diffrn_reflns_av_R_equivalents   0.0136 
_diffrn_reflns_av_sigmaI/netI     0.0458 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        60 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          1.71 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              6523 
_reflns_number_observed           4311 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 6 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0393P)^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 but not for o3w' 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00063(5) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          6517 
_refine_ls_number_parameters      413 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0593 
_refine_ls_R_factor_obs           0.0329 
_refine_ls_wR_factor_all          0.0873 
_refine_ls_wR_factor_obs          0.0701 
_refine_ls_goodness_of_fit_all    0.881 
_refine_ls_goodness_of_fit_obs    1.032 
_refine_ls_restrained_S_all       1.029 
_refine_ls_restrained_S_obs       1.032 
_refine_ls_shift/esd_max          0.025 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Zn Zn 0.123080(5) 0.46397(4) 0.045224(15) 0.04051(9) Uani 1 d . . 
S1 S 0.134642(12) 0.71675(8) 0.00027(4) 0.0471(2) Uani 1 d . . 
S2 S 0.094542(12) 0.46015(8) 0.13154(4) 0.0467(2) Uani 1 d . . 
O1 O 0.23276(3) 0.7649(3) 0.20383(11) 0.0766(6) Uani 1 d . . 
O2 O 0.01925(4) 0.1688(2) -0.08982(11) 0.0832(7) Uani 1 d . . 
O3W O 0.0000 0.0777(5) -0.2500 0.247(4) Uani 1 d S . 
N1 N 0.18880(4) 0.7584(2) 0.12036(10) 0.0433(5) Uani 1 d . . 
H1 H 0.17192(4) 0.7904(2) 0.11755(10) 0.052 Uiso 1 calc R . 
N2 N 0.04430(4) 0.3180(2) 0.01457(11) 0.0431(5) Uani 1 d . . 
H2 H 0.04647(4) 0.4160(2) 0.03383(11) 0.052 Uiso 1 calc R . 
N3 N 0.15970(4) 0.3483(2) 0.10075(10) 0.0420(5) Uani 1 d . . 
N4 N 0.20202(4) 0.2464(2) 0.11964(12) 0.0490(5) Uani 1 d . . 
N5 N 0.10730(4) 0.3216(2) -0.05350(11) 0.0435(5) Uani 1 d . . 
N6 N 0.08629(4) 0.1164(3) -0.12774(12) 0.0496(5) Uani 1 d . . 
C1 C 0.16794(5) 0.6589(3) -0.01254(13) 0.0395(5) Uani 1 d . . 
C2 C 0.17086(6) 0.5852(3) -0.08299(14) 0.0537(7) Uani 1 d . . 
H2A H 0.15495(6) 0.5667(3) -0.12506(14) 0.064 Uiso 1 calc R . 
C3 C 0.19696(6) 0.5384(4) -0.0919(2) 0.0634(7) Uani 1 d . . 
H3 H 0.19840(6) 0.4863(4) -0.1389(2) 0.076 Uiso 1 calc R . 
C4 C 0.22063(6) 0.5692(3) -0.0313(2) 0.0613(8) Uani 1 d . . 
H4 H 0.23817(6) 0.5395(3) -0.0378(2) 0.074 Uiso 1 calc R . 
C5 C 0.21865(5) 0.6439(3) 0.03916(14) 0.0495(6) Uani 1 d . . 
H5 H 0.23483(5) 0.6654(3) 0.07980(14) 0.059 Uiso 1 calc R . 
C6 C 0.19255(5) 0.6869(3) 0.04945(13) 0.0384(5) Uani 1 d . . 
C7 C 0.20736(5) 0.7853(3) 0.19237(14) 0.0465(6) Uani 1 d . . 
C8 C 0.19499(5) 0.8454(3) 0.25759(13) 0.0424(6) Uani 1 d . . 
C9 C 0.21097(5) 0.9475(3) 0.31626(15) 0.0576(7) Uani 1 d . . 
H9 H 0.22919(5) 0.9746(3) 0.31482(15) 0.069 Uiso 1 calc R . 
C10 C 0.20017(7) 1.0092(3) 0.3767(2) 0.0675(8) Uani 1 d . . 
H10 H 0.21097(7) 1.0797(3) 0.4151(2) 0.081 Uiso 1 calc R . 
C11 C 0.17364(7) 0.9673(4) 0.3807(2) 0.0660(8) Uani 1 d . . 
H11 H 0.16637(7) 1.0091(4) 0.4216(2) 0.079 Uiso 1 calc R . 
C12 C 0.15775(6) 0.8628(4) 0.3236(2) 0.0626(8) Uani 1 d . . 
H12 H 0.13986(6) 0.8320(4) 0.3267(2) 0.075 Uiso 1 calc R . 
C13 C 0.16821(5) 0.8039(3) 0.26210(14) 0.0512(6) Uani 1 d . . 
H13 H 0.15718(5) 0.7355(3) 0.22314(14) 0.061 Uiso 1 calc R . 
C14 C 0.08573(5) 0.2480(3) 0.11818(13) 0.0425(6) Uani 1 d . . 
C15 C 0.10297(5) 0.1267(4) 0.16275(15) 0.0554(7) Uani 1 d . . 
H15 H 0.11949(5) 0.1573(4) 0.20007(15) 0.067 Uiso 1 calc R . 
C16 C 0.09615(6) -0.0368(4) 0.1529(2) 0.0659(8) Uani 1 d . . 
H16 H 0.10828(6) -0.1156(4) 0.1821(2) 0.079 Uiso 1 calc R . 
C17 C 0.07149(6) -0.0841(3) 0.1000(2) 0.0643(8) Uani 1 d . . 
H17 H 0.06670(6) -0.1947(3) 0.0946(2) 0.077 Uiso 1 calc R . 
C18 C 0.05375(5) 0.0312(3) 0.05496(15) 0.0523(6) Uani 1 d . . 
H18 H 0.03686(5) -0.0011(3) 0.01983(15) 0.063 Uiso 1 calc R . 
C19 C 0.06119(5) 0.1961(3) 0.06220(13) 0.0406(6) Uani 1 d . . 
C20 C 0.02520(5) 0.3009(3) -0.05716(14) 0.0467(6) Uani 1 d . . 
C21 C 0.01152(4) 0.4552(3) -0.09506(13) 0.0409(5) Uani 1 d . . 
C22 C -0.01364(5) 0.4408(3) -0.15366(14) 0.0518(7) Uani 1 d . . 
H22 H -0.02146(5) 0.3374(3) -0.16697(14) 0.062 Uiso 1 calc R . 
C23 C -0.02712(5) 0.5752(4) -0.1921(2) 0.0581(7) Uani 1 d . . 
H23 H -0.04402(5) 0.5628(4) -0.2312(2) 0.070 Uiso 1 calc R . 
C24 C -0.01597(6) 0.7289(4) -0.1736(2) 0.0592(7) Uani 1 d . . 
H24 H -0.02518(6) 0.8206(4) -0.2002(2) 0.071 Uiso 1 calc R . 
C25 C 0.00902(6) 0.7463(3) -0.1152(2) 0.0579(7) Uani 1 d . . 
H25 H 0.01662(6) 0.8503(3) -0.1020(2) 0.070 Uiso 1 calc R . 
C26 C 0.02278(5) 0.6104(3) -0.07624(14) 0.0512(7) Uani 1 d . . 
H26 H 0.03970(5) 0.6229(3) -0.03718(14) 0.061 Uiso 1 calc R . 
C27 C 0.17335(5) 0.3562(3) 0.18110(14) 0.0533(7) Uani 1 d . . 
H27 H 0.16572(5) 0.3979(3) 0.22129(14) 0.064 Uiso 1 calc R . 
C28 C 0.19934(5) 0.2947(3) 0.1931(2) 0.0594(7) Uani 1 d . . 
H28 H 0.21288(5) 0.2867(3) 0.2420(2) 0.071 Uiso 1 calc R . 
C29 C 0.17766(5) 0.2818(3) 0.06636(14) 0.0471(6) Uani 1 d . . 
H29 H 0.17400(5) 0.2612(3) 0.01128(14) 0.056 Uiso 1 calc R . 
C30 C 0.22651(5) 0.1693(4) 0.1013(2) 0.0758(9) Uani 1 d . . 
H30A H 0.22190(12) 0.0588(8) 0.0831(10) 0.091 Uiso 1 calc R . 
H30B H 0.24186(12) 0.1679(19) 0.1490(3) 0.091 Uiso 1 calc R . 
H30C H 0.2318(2) 0.2305(12) 0.0597(7) 0.091 Uiso 1 calc R . 
C31 C 0.09373(5) 0.3794(3) -0.12850(14) 0.0564(7) Uani 1 d . . 
H31 H 0.09350(5) 0.4881(3) -0.14530(14) 0.068 Uiso 1 calc R . 
C32 C 0.08076(5) 0.2532(4) -0.1739(2) 0.0621(8) Uani 1 d . . 
H32 H 0.07002(5) 0.2589(4) -0.2271(2) 0.075 Uiso 1 calc R . 
C33 C 0.10230(5) 0.1623(3) -0.05577(14) 0.0441(6) Uani 1 d . . 
H33 H 0.10906(5) 0.0911(3) -0.01275(14) 0.053 Uiso 1 calc R . 
C34 C 0.07586(6) -0.0492(4) -0.1507(2) 0.0741(9) Uani 1 d . . 
H34A H 0.06485(6) -0.0490(4) -0.2057(2) 0.089 Uiso 1 calc R . 
H34B H 0.06439(6) -0.0846(4) -0.1162(2) 0.089 Uiso 1 calc R . 
H34C H 0.09147(6) -0.1229(4) -0.1451(2) 0.089 Uiso 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 
Zn 0.03209(14) 0.0487(2) 0.03816(15) -0.00037(14) 0.00440(11) -0.00101(14) 
S1 0.0367(3) 0.0484(4) 0.0527(4) 0.0041(3) 0.0050(3) 0.0007(3) 
S2 0.0407(3) 0.0535(4) 0.0473(3) -0.0076(3) 0.0138(3) -0.0019(3) 
O1 0.0363(10) 0.128(2) 0.0609(12) -0.0233(12) 0.0040(9) 0.0012(11) 
O2 0.115(2) 0.0433(12) 0.0659(13) -0.0094(10) -0.0218(12) 0.0033(12) 
O3W 0.551(11) 0.076(3) 0.084(3) 0.000 0.027(5) 0.000 
N1 0.0334(10) 0.0549(13) 0.0408(11) -0.0055(10) 0.0084(9) 0.0012(9) 
N2 0.0442(11) 0.0371(11) 0.0449(11) -0.0041(9) 0.0059(9) 0.0018(9) 
N3 0.0365(10) 0.0500(13) 0.0373(11) 0.0006(9) 0.0056(9) 0.0045(9) 
N4 0.0382(11) 0.0491(13) 0.0572(13) 0.0032(11) 0.0077(10) 0.0098(10) 
N5 0.0400(11) 0.0511(14) 0.0373(11) -0.0028(10) 0.0063(9) 0.0011(10) 
N6 0.0422(11) 0.0539(14) 0.0495(13) -0.0109(11) 0.0060(10) -0.0025(10) 
C1 0.0401(12) 0.0389(14) 0.0393(13) 0.0042(11) 0.0100(10) -0.0041(11) 
C2 0.060(2) 0.058(2) 0.0413(14) -0.0042(13) 0.0100(12) -0.0116(14) 
C3 0.078(2) 0.067(2) 0.053(2) -0.012(2) 0.0313(15) -0.006(2) 
C4 0.056(2) 0.067(2) 0.070(2) -0.003(2) 0.0339(15) 0.0067(15) 
C5 0.0400(13) 0.058(2) 0.0514(15) -0.0005(13) 0.0135(11) -0.0009(12) 
C6 0.0391(12) 0.0372(14) 0.0402(13) 0.0022(11) 0.0126(10) -0.0012(11) 
C7 0.0365(13) 0.054(2) 0.0453(14) -0.0027(12) 0.0037(11) -0.0012(12) 
C8 0.0433(13) 0.0445(15) 0.0368(12) 0.0008(11) 0.0054(11) 0.0016(12) 
C9 0.057(2) 0.061(2) 0.052(2) -0.0079(14) 0.0075(13) -0.0075(14) 
C10 0.086(2) 0.060(2) 0.052(2) -0.0171(14) 0.009(2) -0.004(2) 
C11 0.089(2) 0.062(2) 0.050(2) -0.006(2) 0.023(2) 0.016(2) 
C12 0.060(2) 0.078(2) 0.054(2) 0.000(2) 0.0223(14) 0.008(2) 
C13 0.0483(14) 0.059(2) 0.0450(14) -0.0054(13) 0.0093(12) -0.0004(13) 
C14 0.0401(13) 0.050(2) 0.0413(13) 0.0027(12) 0.0180(11) 0.0028(12) 
C15 0.0469(15) 0.066(2) 0.051(2) 0.0138(15) 0.0082(12) 0.0057(14) 
C16 0.067(2) 0.063(2) 0.064(2) 0.022(2) 0.0110(15) 0.020(2) 
C17 0.082(2) 0.042(2) 0.069(2) 0.0085(14) 0.021(2) 0.005(2) 
C18 0.059(2) 0.045(2) 0.052(2) 0.0024(14) 0.0126(12) 0.0007(14) 
C19 0.0414(13) 0.0423(15) 0.0395(13) 0.0037(11) 0.0131(11) 0.0045(11) 
C20 0.0498(14) 0.044(2) 0.0435(14) -0.0029(12) 0.0070(12) 0.0001(13) 
C21 0.0404(12) 0.0450(14) 0.0370(12) -0.0016(12) 0.0092(10) -0.0015(12) 
C22 0.0439(14) 0.055(2) 0.053(2) -0.0012(14) 0.0064(12) -0.0044(13) 
C23 0.0448(14) 0.077(2) 0.048(2) 0.0051(15) 0.0038(12) 0.0036(15) 
C24 0.060(2) 0.069(2) 0.050(2) 0.0174(15) 0.0149(14) 0.018(2) 
C25 0.071(2) 0.045(2) 0.058(2) 0.0050(14) 0.0175(15) -0.0029(14) 
C26 0.052(2) 0.049(2) 0.0479(15) 0.0031(13) 0.0046(12) -0.0015(13) 
C27 0.0495(15) 0.070(2) 0.0378(13) -0.0016(13) 0.0067(12) 0.0100(14) 
C28 0.049(2) 0.073(2) 0.046(2) -0.0002(14) -0.0057(12) 0.0148(14) 
C29 0.0464(14) 0.052(2) 0.0405(13) -0.0009(12) 0.0069(12) 0.0022(13) 
C30 0.055(2) 0.078(2) 0.096(2) -0.001(2) 0.022(2) 0.019(2) 
C31 0.062(2) 0.053(2) 0.047(2) 0.0021(14) -0.0002(13) 0.0051(14) 
C32 0.057(2) 0.071(2) 0.046(2) -0.004(2) -0.0111(13) 0.0124(15) 
C33 0.0409(13) 0.052(2) 0.0396(14) -0.0018(12) 0.0108(11) 0.0004(12) 
C34 0.070(2) 0.066(2) 0.081(2) -0.019(2) 0.011(2) -0.013(2) 
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Zn N5 2.034(2) . ? 
Zn N3 2.039(2) . ? 
Zn S2 2.2879(6) . ? 
Zn S1 2.3203(7) . ? 
S1 C1 1.772(2) . ? 
S2 C14 1.782(3) . ? 
O1 C7 1.225(3) . ? 
O2 C20 1.214(3) . ? 
N1 C7 1.351(3) . ? 
N1 C6 1.403(3) . ? 
N2 C20 1.349(3) . ? 
N2 C19 1.412(3) . ? 
N3 C29 1.300(3) . ? 
N3 C27 1.370(3) . ? 
N4 C29 1.338(3) . ? 
N4 C28 1.357(3) . ? 
N4 C30 1.464(3) . ? 
N5 C33 1.320(3) . ? 
N5 C31 1.371(3) . ? 
N6 C33 1.335(3) . ? 
N6 C32 1.353(3) . ? 
N6 C34 1.461(3) . ? 
C1 C2 1.389(3) . ? 
C1 C6 1.409(3) . ? 
C2 C3 1.385(3) . ? 
C3 C4 1.370(4) . ? 
C4 C5 1.378(3) . ? 
C5 C6 1.386(3) . ? 
C7 C8 1.487(3) . ? 
C8 C13 1.382(3) . ? 
C8 C9 1.384(3) . ? 
C9 C10 1.376(4) . ? 
C10 C11 1.368(4) . ? 
C11 C12 1.379(4) . ? 
C12 C13 1.373(3) . ? 
C14 C15 1.395(3) . ? 
C14 C19 1.401(3) . ? 
C15 C16 1.373(4) . ? 
C16 C17 1.369(4) . ? 
C17 C18 1.376(3) . ? 
C18 C19 1.390(3) . ? 
C20 C21 1.493(3) . ? 
C21 C22 1.384(3) . ? 
C21 C26 1.384(3) . ? 
C22 C23 1.359(3) . ? 
C23 C24 1.371(4) . ? 
C24 C25 1.379(3) . ? 
C25 C26 1.378(3) . ? 
C27 C28 1.339(3) . ? 
C31 C32 1.347(3) . ? 
  
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 
N5 Zn N3 103.14(8) . . ? 
N5 Zn S2 111.36(6) . . ? 
N3 Zn S2 107.92(5) . . ? 
N5 Zn S1 107.65(6) . . ? 
N3 Zn S1 107.59(6) . . ? 
S2 Zn S1 118.09(3) . . ? 
C1 S1 Zn 96.84(8) . . ? 
C14 S2 Zn 95.71(7) . . ? 
C7 N1 C6 130.6(2) . . ? 
C20 N2 C19 128.5(2) . . ? 
C29 N3 C27 105.1(2) . . ? 
C29 N3 Zn 127.1(2) . . ? 
C27 N3 Zn 126.4(2) . . ? 
C29 N4 C28 106.7(2) . . ? 
C29 N4 C30 126.0(2) . . ? 
C28 N4 C30 127.3(2) . . ? 
C33 N5 C31 105.5(2) . . ? 
C33 N5 Zn 127.8(2) . . ? 
C31 N5 Zn 125.1(2) . . ? 
C33 N6 C32 107.0(2) . . ? 
C33 N6 C34 126.2(2) . . ? 
C32 N6 C34 126.8(2) . . ? 
C2 C1 C6 117.7(2) . . ? 
C2 C1 S1 121.9(2) . . ? 
C6 C1 S1 120.4(2) . . ? 
C3 C2 C1 121.4(2) . . ? 
C4 C3 C2 119.8(2) . . ? 
C3 C4 C5 120.5(2) . . ? 
C4 C5 C6 120.0(2) . . ? 
C5 C6 N1 123.3(2) . . ? 
C5 C6 C1 120.5(2) . . ? 
N1 C6 C1 116.2(2) . . ? 
O1 C7 N1 123.1(2) . . ? 
O1 C7 C8 121.5(2) . . ? 
N1 C7 C8 115.4(2) . . ? 
C13 C8 C9 118.6(2) . . ? 
C13 C8 C7 122.9(2) . . ? 
C9 C8 C7 118.6(2) . . ? 
C10 C9 C8 120.6(3) . . ? 
C11 C10 C9 120.3(3) . . ? 
C10 C11 C12 119.5(3) . . ? 
C13 C12 C11 120.3(3) . . ? 
C12 C13 C8 120.6(2) . . ? 
C15 C14 C19 117.2(2) . . ? 
C15 C14 S2 121.5(2) . . ? 
C19 C14 S2 121.3(2) . . ? 
C16 C15 C14 121.6(2) . . ? 
C17 C16 C15 120.1(3) . . ? 
C16 C17 C18 120.4(3) . . ? 
C17 C18 C19 119.7(2) . . ? 
C18 C19 C14 120.9(2) . . ? 
C18 C19 N2 121.7(2) . . ? 
C14 C19 N2 117.4(2) . . ? 
O2 C20 N2 122.7(2) . . ? 
O2 C20 C21 121.2(2) . . ? 
N2 C20 C21 116.1(2) . . ? 
C22 C21 C26 118.4(2) . . ? 
C22 C21 C20 117.6(2) . . ? 
C26 C21 C20 123.9(2) . . ? 
C23 C22 C21 121.2(3) . . ? 
C22 C23 C24 120.5(2) . . ? 
C23 C24 C25 119.4(3) . . ? 
C26 C25 C24 120.3(3) . . ? 
C25 C26 C21 120.2(2) . . ? 
C28 C27 N3 109.8(2) . . ? 
C27 C28 N4 106.5(2) . . ? 
N3 C29 N4 112.0(2) . . ? 
C32 C31 N5 108.9(2) . . ? 
C31 C32 N6 107.2(2) . . ? 
N5 C33 N6 111.3(2) . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
 N5 Zn S1 C1 -82.49(9) . . . . ? 
 N3 Zn S1 C1 28.07(9) . . . . ? 
 S2 Zn S1 C1 150.42(7) . . . . ? 
 N5 Zn S2 C14 38.60(10) . . . . ? 
 N3 Zn S2 C14 -73.92(10) . . . . ? 
 S1 Zn S2 C14 163.89(8) . . . . ? 
 N5 Zn N3 C29 40.2(2) . . . . ? 
 S2 Zn N3 C29 158.1(2) . . . . ? 
 S1 Zn N3 C29 -73.5(2) . . . . ? 
 N5 Zn N3 C27 -155.3(2) . . . . ? 
 S2 Zn N3 C27 -37.4(2) . . . . ? 
 S1 Zn N3 C27 91.1(2) . . . . ? 
 N3 Zn N5 C33 54.7(2) . . . . ? 
 S2 Zn N5 C33 -60.8(2) . . . . ? 
 S1 Zn N5 C33 168.3(2) . . . . ? 
 N3 Zn N5 C31 -141.6(2) . . . . ? 
 S2 Zn N5 C31 102.9(2) . . . . ? 
 S1 Zn N5 C31 -28.0(2) . . . . ? 
 Zn S1 C1 C2 85.3(2) . . . . ? 
 Zn S1 C1 C6 -94.6(2) . . . . ? 
 C6 C1 C2 C3 0.8(4) . . . . ? 
 S1 C1 C2 C3 -179.1(2) . . . . ? 
 C1 C2 C3 C4 -1.9(4) . . . . ? 
 C2 C3 C4 C5 1.1(4) . . . . ? 
 C3 C4 C5 C6 0.7(4) . . . . ? 
 C4 C5 C6 N1 177.9(2) . . . . ? 
 C4 C5 C6 C1 -1.7(4) . . . . ? 
 C7 N1 C6 C5 -7.1(4) . . . . ? 
 C7 N1 C6 C1 172.5(2) . . . . ? 
 C2 C1 C6 C5 1.0(3) . . . . ? 
 S1 C1 C6 C5 -179.1(2) . . . . ? 
 C2 C1 C6 N1 -178.7(2) . . . . ? 
 S1 C1 C6 N1 1.2(3) . . . . ? 
 C6 N1 C7 O1 8.7(4) . . . . ? 
 C6 N1 C7 C8 -172.5(2) . . . . ? 
 O1 C7 C8 C13 -150.3(3) . . . . ? 
 N1 C7 C8 C13 30.9(3) . . . . ? 
 O1 C7 C8 C9 29.7(4) . . . . ? 
 N1 C7 C8 C9 -149.1(2) . . . . ? 
 C13 C8 C9 C10 -1.4(4) . . . . ? 
 C7 C8 C9 C10 178.5(2) . . . . ? 
 C8 C9 C10 C11 1.5(4) . . . . ? 
 C9 C10 C11 C12 0.0(4) . . . . ? 
 C10 C11 C12 C13 -1.4(4) . . . . ? 
 C11 C12 C13 C8 1.5(4) . . . . ? 
 C9 C8 C13 C12 0.0(4) . . . . ? 
 C7 C8 C13 C12 -180.0(2) . . . . ? 
 Zn S2 C14 C15 84.9(2) . . . . ? 
 Zn S2 C14 C19 -95.0(2) . . . . ? 
 C19 C14 C15 C16 -0.5(4) . . . . ? 
 S2 C14 C15 C16 179.6(2) . . . . ? 
 C14 C15 C16 C17 -2.0(4) . . . . ? 
 C15 C16 C17 C18 1.7(4) . . . . ? 
 C16 C17 C18 C19 1.1(4) . . . . ? 
 C17 C18 C19 C14 -3.7(4) . . . . ? 
 C17 C18 C19 N2 177.1(2) . . . . ? 
 C15 C14 C19 C18 3.4(3) . . . . ? 
 S2 C14 C19 C18 -176.8(2) . . . . ? 
 C15 C14 C19 N2 -177.4(2) . . . . ? 
 S2 C14 C19 N2 2.4(3) . . . . ? 
 C20 N2 C19 C18 -22.6(4) . . . . ? 
 C20 N2 C19 C14 158.2(2) . . . . ? 
 C19 N2 C20 O2 2.9(4) . . . . ? 
 C19 N2 C20 C21 -177.1(2) . . . . ? 
 O2 C20 C21 C22 19.6(4) . . . . ? 
 N2 C20 C21 C22 -160.4(2) . . . . ? 
 O2 C20 C21 C26 -159.0(3) . . . . ? 
 N2 C20 C21 C26 21.0(3) . . . . ? 
 C26 C21 C22 C23 0.0(4) . . . . ? 
 C20 C21 C22 C23 -178.7(2) . . . . ? 
 C21 C22 C23 C24 0.1(4) . . . . ? 
 C22 C23 C24 C25 -0.4(4) . . . . ? 
 C23 C24 C25 C26 0.5(4) . . . . ? 
 C24 C25 C26 C21 -0.5(4) . . . . ? 
 C22 C21 C26 C25 0.2(4) . . . . ? 
 C20 C21 C26 C25 178.8(2) . . . . ? 
 C29 N3 C27 C28 0.3(3) . . . . ? 
 Zn N3 C27 C28 -167.0(2) . . . . ? 
 N3 C27 C28 N4 -0.5(3) . . . . ? 
 C29 N4 C28 C27 0.4(3) . . . . ? 
 C30 N4 C28 C27 -179.1(3) . . . . ? 
 C27 N3 C29 N4 0.0(3) . . . . ? 
 Zn N3 C29 N4 167.1(2) . . . . ? 
 C28 N4 C29 N3 -0.3(3) . . . . ? 
 C30 N4 C29 N3 179.2(2) . . . . ? 
 C33 N5 C31 C32 0.3(3) . . . . ? 
 Zn N5 C31 C32 -166.4(2) . . . . ? 
 N5 C31 C32 N6 -0.3(3) . . . . ? 
 C33 N6 C32 C31 0.2(3) . . . . ? 
 C34 N6 C32 C31 177.9(2) . . . . ? 
 C31 N5 C33 N6 -0.2(3) . . . . ? 
 Zn N5 C33 N6 166.02(14) . . . . ? 
 C32 N6 C33 N5 0.0(3) . . . . ? 
 C34 N6 C33 N5 -177.7(2) . . . . ? 
  
_refine_diff_density_max    0.403 
_refine_diff_density_min   -0.522 
_refine_diff_density_rms    0.043 
  

# = END


data_Cd  
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C34 H33 Cd N6 O2.50 S2' 
_chemical_formula_weight          742.18 
_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' 
 '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' 
 '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' 
  
_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                    49.911(5) 
_cell_length_b                    8.1660(10) 
_cell_length_c                    17.272(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  105.260(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      6791.4(13) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     290(2) 
_cell_measurement_reflns_used     32 
_cell_measurement_theta_min       2.53 
_cell_measurement_theta_max       18.01 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.48 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.28 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.452 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              3032 
_exptl_absorpt_coefficient_mu     0.807 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.8736 
_exptl_absorpt_correction_T_max   0.9766 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       290(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         2.89 
_diffrn_reflns_number             7537 
_diffrn_reflns_av_R_equivalents   0.0174 
_diffrn_reflns_av_sigmaI/netI     0.0442 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        61 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.37 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              6661 
_reflns_number_observed           4542 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0308P)^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 but not for o3w' 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00039(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          6661 
_refine_ls_number_parameters      413 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0534 
_refine_ls_R_factor_obs           0.0303 
_refine_ls_wR_factor_all          0.0645 
_refine_ls_wR_factor_obs          0.0604 
_refine_ls_goodness_of_fit_all    0.869 
_refine_ls_goodness_of_fit_obs    1.000 
_refine_ls_restrained_S_all       0.869 
_refine_ls_restrained_S_obs       1.000 
_refine_ls_shift/esd_max          0.050 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Cd Cd 0.121866(4) 0.48408(3) 0.044809(12) 0.04563(8) Uani 1 d . . 
S1 S 0.136438(14) 0.74325(9) -0.00705(5) 0.0519(2) Uani 1 d . . 
S2 S 0.092677(15) 0.45946(9) 0.13846(4) 0.0531(2) Uani 1 d . . 
O1 O 0.23258(4) 0.7619(3) 0.20310(12) 0.0819(8) Uani 1 d . . 
O2 O 0.02047(5) 0.1686(3) -0.08979(13) 0.0893(8) Uani 1 d . . 
O3W O 0.0000 0.0761(6) -0.2500 0.223(3) Uani 1 d S . 
N1 N 0.18943(4) 0.7651(3) 0.11798(12) 0.0466(6) Uani 1 d . . 
H1 H 0.17295(4) 0.8010(3) 0.11434(12) 0.056 Uiso 1 calc R . 
N2 N 0.04423(4) 0.3162(3) 0.01647(13) 0.0493(6) Uani 1 d . . 
H2 H 0.04582(4) 0.4129(3) 0.03689(13) 0.059 Uiso 1 calc R . 
N3 N 0.16164(4) 0.3495(3) 0.10333(13) 0.0487(6) Uani 1 d . . 
N4 N 0.20335(4) 0.2470(3) 0.11971(15) 0.0541(6) Uani 1 d . . 
N5 N 0.10579(5) 0.3230(3) -0.06272(13) 0.0510(6) Uani 1 d . . 
N6 N 0.08506(5) 0.1162(3) -0.13487(15) 0.0572(7) Uani 1 d . . 
C1 C 0.16911(5) 0.6718(3) -0.0159(2) 0.0428(6) Uani 1 d . . 
C2 C 0.17180(6) 0.5960(4) -0.0849(2) 0.0570(8) Uani 1 d . . 
H2A H 0.15614(6) 0.5799(4) -0.1274(2) 0.068 Uiso 1 calc R . 
C3 C 0.19748(7) 0.5437(4) -0.0919(2) 0.0697(9) Uani 1 d . . 
H3 H 0.19891(7) 0.4909(4) -0.1383(2) 0.084 Uiso 1 calc R . 
C4 C 0.22072(7) 0.5697(4) -0.0303(2) 0.0676(9) Uani 1 d . . 
H4 H 0.23797(7) 0.5365(4) -0.0357(2) 0.081 Uiso 1 calc R . 
C5 C 0.21880(6) 0.6444(4) 0.0393(2) 0.0536(7) Uani 1 d . . 
H5 H 0.23471(6) 0.6616(4) 0.0809(2) 0.064 Uiso 1 calc R . 
C6 C 0.19322(5) 0.6939(3) 0.0476(2) 0.0422(6) Uani 1 d . . 
C7 C 0.20769(6) 0.7861(4) 0.1907(2) 0.0512(7) Uani 1 d . . 
C8 C 0.19510(6) 0.8431(3) 0.2553(2) 0.0474(7) Uani 1 d . . 
C9 C 0.21094(7) 0.9437(4) 0.3155(2) 0.0632(9) Uani 1 d . . 
H9 H 0.22889(7) 0.9725(4) 0.3146(2) 0.076 Uiso 1 calc R . 
C10 C 0.20030(8) 1.0003(4) 0.3759(2) 0.0736(10) Uani 1 d . . 
H10 H 0.21096(8) 1.0684(4) 0.4153(2) 0.088 Uiso 1 calc R . 
C11 C 0.17394(8) 0.9569(4) 0.3786(2) 0.0707(10) Uani 1 d . . 
H11 H 0.16679(8) 0.9961(4) 0.4196(2) 0.085 Uiso 1 calc R . 
C12 C 0.15816(7) 0.8556(4) 0.3207(2) 0.0686(9) Uani 1 d . . 
H12 H 0.14047(7) 0.8245(4) 0.3231(2) 0.082 Uiso 1 calc R . 
C13 C 0.16866(6) 0.8000(4) 0.2588(2) 0.0566(8) Uani 1 d . . 
H13 H 0.15782(6) 0.7330(4) 0.2192(2) 0.068 Uiso 1 calc R . 
C14 C 0.08520(5) 0.2469(3) 0.1202(2) 0.0466(7) Uani 1 d . . 
C15 C 0.10287(6) 0.1263(4) 0.1630(2) 0.0628(8) Uani 1 d . . 
H15 H 0.11904(6) 0.1573(4) 0.2008(2) 0.075 Uiso 1 calc R . 
C16 C 0.09677(8) -0.0376(4) 0.1503(2) 0.0767(10) Uani 1 d . . 
H16 H 0.10921(8) -0.1159(4) 0.1777(2) 0.092 Uiso 1 calc R . 
C17 C 0.07253(7) -0.0856(4) 0.0975(2) 0.0717(9) Uani 1 d . . 
H17 H 0.06819(7) -0.1963(4) 0.0909(2) 0.086 Uiso 1 calc R . 
C18 C 0.05452(6) 0.0292(4) 0.0540(2) 0.0597(8) Uani 1 d . . 
H18 H 0.03791(6) -0.0035(4) 0.0187(2) 0.072 Uiso 1 calc R . 
C19 C 0.06134(6) 0.1949(3) 0.0632(2) 0.0478(7) Uani 1 d . . 
C20 C 0.02560(6) 0.3007(4) -0.0564(2) 0.0535(7) Uani 1 d . . 
C21 C 0.01237(6) 0.4536(3) -0.0933(2) 0.0476(7) Uani 1 d . . 
C22 C -0.01250(6) 0.4394(4) -0.1528(2) 0.0583(8) Uani 1 d . . 
H22 H -0.02024(6) 0.3365(4) -0.1669(2) 0.070 Uiso 1 calc R . 
C23 C -0.02558(6) 0.5750(4) -0.1907(2) 0.0657(9) Uani 1 d . . 
H23 H -0.04220(6) 0.5637(4) -0.2303(2) 0.079 Uiso 1 calc R . 
C24 C -0.01467(7) 0.7267(4) -0.1714(2) 0.0653(9) Uani 1 d . . 
H24 H -0.02380(7) 0.8181(4) -0.1980(2) 0.078 Uiso 1 calc R . 
C25 C 0.00985(7) 0.7460(4) -0.1127(2) 0.0662(9) Uani 1 d . . 
H25 H 0.01736(7) 0.8496(4) -0.0991(2) 0.079 Uiso 1 calc R . 
C26 C 0.02308(6) 0.6083(4) -0.0743(2) 0.0584(8) Uani 1 d . . 
H26 H 0.03963(6) 0.6204(4) -0.0345(2) 0.070 Uiso 1 calc R . 
C27 C 0.17546(6) 0.3527(4) 0.1830(2) 0.0625(9) Uani 1 d . . 
H27 H 0.16823(6) 0.3920(4) 0.2239(2) 0.075 Uiso 1 calc R . 
C28 C 0.20105(6) 0.2907(4) 0.1932(2) 0.0670(9) Uani 1 d . . 
H28 H 0.21459(6) 0.2798(4) 0.2415(2) 0.080 Uiso 1 calc R . 
C29 C 0.17916(6) 0.2853(4) 0.0672(2) 0.0546(8) Uani 1 d . . 
H29 H 0.17532(6) 0.2683(4) 0.0121(2) 0.065 Uiso 1 calc R . 
C30 C 0.22721(6) 0.1693(4) 0.1001(2) 0.0839(11) Uani 1 d . . 
H30A H 0.2234(2) 0.0552(7) 0.0892(12) 0.101 Uiso 1 calc R . 
H30B H 0.24332(11) 0.1807(22) 0.1447(5) 0.101 Uiso 1 calc R . 
H30C H 0.2306(3) 0.2210(17) 0.0537(8) 0.101 Uiso 1 calc R . 
C31 C 0.09314(6) 0.3768(4) -0.1386(2) 0.0649(9) Uani 1 d . . 
H31 H 0.09333(6) 0.4841(4) -0.1566(2) 0.078 Uiso 1 calc R . 
C32 C 0.08045(6) 0.2505(5) -0.1830(2) 0.0724(10) Uani 1 d . . 
H32 H 0.07039(6) 0.2541(5) -0.2365(2) 0.087 Uiso 1 calc R . 
C33 C 0.10045(5) 0.1649(4) -0.0635(2) 0.0522(7) Uani 1 d . . 
H33 H 0.10669(5) 0.0959(4) -0.0196(2) 0.063 Uiso 1 calc R . 
C34 C 0.07461(7) -0.0488(4) -0.1558(2) 0.0864(11) Uani 1 d . . 
H34A H 0.06408(7) -0.0512(4) -0.2110(2) 0.104 Uiso 1 calc R . 
H34B H 0.06292(7) -0.0803(4) -0.1223(2) 0.104 Uiso 1 calc R . 
H34C H 0.08993(7) -0.1235(4) -0.1481(2) 0.104 Uiso 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 
Cd 0.03677(10) 0.05464(14) 0.04353(11) 0.00073(11) 0.00711(8) -0.00155(11) 
S1 0.0418(4) 0.0527(5) 0.0577(5) 0.0071(4) 0.0068(3) 0.0009(3) 
S2 0.0497(4) 0.0608(5) 0.0516(4) -0.0087(4) 0.0181(3) -0.0029(4) 
O1 0.0400(12) 0.137(2) 0.0616(14) -0.0242(14) 0.0010(10) 0.0027(13) 
O2 0.124(2) 0.0486(14) 0.070(2) -0.0119(12) -0.0200(14) 0.0047(14) 
O3W 0.451(10) 0.079(3) 0.101(4) 0.000 0.008(5) 0.000 
N1 0.0373(12) 0.060(2) 0.0437(13) -0.0029(12) 0.0124(11) 0.0048(11) 
N2 0.0546(14) 0.0401(13) 0.0493(14) -0.0022(11) 0.0069(12) 0.0024(11) 
N3 0.0420(12) 0.060(2) 0.0417(13) 0.0034(12) 0.0070(11) 0.0055(12) 
N4 0.0425(13) 0.058(2) 0.061(2) 0.0041(13) 0.0122(12) 0.0109(12) 
N5 0.0561(14) 0.054(2) 0.0411(14) -0.0021(12) 0.0101(11) 0.0020(12) 
N6 0.0502(15) 0.061(2) 0.056(2) -0.0133(14) 0.0061(13) -0.0018(13) 
C1 0.0419(15) 0.043(2) 0.044(2) 0.0060(13) 0.0122(12) -0.0038(13) 
C2 0.063(2) 0.065(2) 0.043(2) -0.004(2) 0.0147(15) -0.007(2) 
C3 0.084(2) 0.076(2) 0.056(2) -0.013(2) 0.033(2) -0.004(2) 
C4 0.061(2) 0.075(2) 0.075(2) -0.003(2) 0.033(2) 0.008(2) 
C5 0.044(2) 0.066(2) 0.051(2) -0.002(2) 0.0148(14) 0.0013(15) 
C6 0.0433(15) 0.043(2) 0.043(2) 0.0007(13) 0.0155(13) -0.0034(13) 
C7 0.043(2) 0.056(2) 0.052(2) -0.0054(15) 0.0066(14) -0.0047(14) 
C8 0.049(2) 0.050(2) 0.0392(15) 0.0011(14) 0.0056(13) 0.0064(14) 
C9 0.065(2) 0.065(2) 0.055(2) -0.009(2) 0.008(2) -0.005(2) 
C10 0.095(3) 0.072(2) 0.048(2) -0.020(2) 0.007(2) 0.001(2) 
C11 0.093(3) 0.072(2) 0.052(2) -0.001(2) 0.025(2) 0.021(2) 
C12 0.065(2) 0.086(3) 0.058(2) -0.002(2) 0.023(2) 0.009(2) 
C13 0.053(2) 0.066(2) 0.049(2) -0.006(2) 0.0094(14) 0.003(2) 
C14 0.045(2) 0.056(2) 0.043(2) 0.0051(14) 0.0181(13) 0.0045(14) 
C15 0.056(2) 0.073(2) 0.057(2) 0.012(2) 0.011(2) 0.010(2) 
C16 0.084(3) 0.064(2) 0.078(2) 0.025(2) 0.015(2) 0.024(2) 
C17 0.090(3) 0.052(2) 0.071(2) 0.011(2) 0.017(2) 0.009(2) 
C18 0.068(2) 0.049(2) 0.059(2) 0.005(2) 0.010(2) 0.000(2) 
C19 0.052(2) 0.048(2) 0.046(2) 0.0032(14) 0.0165(14) 0.0055(14) 
C20 0.055(2) 0.054(2) 0.047(2) -0.005(2) 0.0051(14) 0.000(2) 
C21 0.049(2) 0.051(2) 0.041(2) -0.0005(13) 0.0100(13) -0.0011(14) 
C22 0.051(2) 0.060(2) 0.059(2) -0.004(2) 0.006(2) -0.004(2) 
C23 0.047(2) 0.086(3) 0.060(2) 0.010(2) 0.008(2) 0.005(2) 
C24 0.067(2) 0.072(2) 0.059(2) 0.018(2) 0.020(2) 0.019(2) 
C25 0.077(2) 0.056(2) 0.063(2) 0.007(2) 0.014(2) 0.001(2) 
C26 0.060(2) 0.057(2) 0.051(2) 0.006(2) 0.002(2) -0.002(2) 
C27 0.061(2) 0.081(2) 0.043(2) 0.003(2) 0.011(2) 0.018(2) 
C28 0.060(2) 0.082(2) 0.050(2) 0.002(2) -0.003(2) 0.019(2) 
C29 0.057(2) 0.060(2) 0.045(2) -0.0010(15) 0.0089(15) 0.007(2) 
C30 0.061(2) 0.082(3) 0.112(3) 0.001(2) 0.029(2) 0.022(2) 
C31 0.074(2) 0.068(2) 0.048(2) 0.005(2) 0.006(2) 0.012(2) 
C32 0.069(2) 0.085(3) 0.049(2) -0.009(2) -0.011(2) 0.015(2) 
C33 0.051(2) 0.063(2) 0.043(2) -0.0018(15) 0.0134(14) 0.005(2) 
C34 0.080(2) 0.080(3) 0.093(3) -0.026(2) 0.012(2) -0.016(2) 
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Cd N5 2.245(2) . ? 
Cd N3 2.261(2) . ? 
Cd S2 2.4536(8) . ? 
Cd S1 2.4806(8) . ? 
S1 C1 1.776(3) . ? 
S2 C14 1.786(3) . ? 
O1 C7 1.220(3) . ? 
O2 C20 1.218(3) . ? 
N1 C7 1.355(3) . ? 
N1 C6 1.404(3) . ? 
N2 C20 1.359(3) . ? 
N2 C19 1.414(3) . ? 
N3 C29 1.310(3) . ? 
N3 C27 1.368(3) . ? 
N4 C29 1.342(3) . ? 
N4 C28 1.352(4) . ? 
N4 C30 1.465(3) . ? 
N5 C33 1.317(3) . ? 
N5 C31 1.369(3) . ? 
N6 C33 1.330(3) . ? 
N6 C32 1.358(4) . ? 
N6 C34 1.455(4) . ? 
C1 C2 1.380(4) . ? 
C1 C6 1.410(3) . ? 
C2 C3 1.386(4) . ? 
C3 C4 1.368(4) . ? 
C4 C5 1.375(4) . ? 
C5 C6 1.382(3) . ? 
C7 C8 1.492(4) . ? 
C8 C13 1.382(4) . ? 
C8 C9 1.396(4) . ? 
C9 C10 1.368(4) . ? 
C10 C11 1.375(4) . ? 
C11 C12 1.375(4) . ? 
C12 C13 1.386(4) . ? 
C14 C19 1.396(4) . ? 
C14 C15 1.397(4) . ? 
C15 C16 1.377(4) . ? 
C16 C17 1.366(4) . ? 
C17 C18 1.377(4) . ? 
C18 C19 1.394(4) . ? 
C20 C21 1.477(4) . ? 
C21 C26 1.378(4) . ? 
C21 C22 1.393(4) . ? 
C22 C23 1.362(4) . ? 
C23 C24 1.359(4) . ? 
C24 C25 1.378(4) . ? 
C25 C26 1.382(4) . ? 
C27 C28 1.342(4) . ? 
C31 C32 1.340(4) . ? 
  
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 
N5 Cd N3 99.53(8) . . ? 
N5 Cd S2 110.63(6) . . ? 
N3 Cd S2 105.62(6) . . ? 
N5 Cd S1 106.04(6) . . ? 
N3 Cd S1 105.65(6) . . ? 
S2 Cd S1 126.11(3) . . ? 
C1 S1 Cd 96.52(9) . . ? 
C14 S2 Cd 95.49(9) . . ? 
C7 N1 C6 130.1(2) . . ? 
C20 N2 C19 128.8(2) . . ? 
C29 N3 C27 105.3(2) . . ? 
C29 N3 Cd 126.8(2) . . ? 
C27 N3 Cd 126.2(2) . . ? 
C29 N4 C28 106.8(2) . . ? 
C29 N4 C30 125.9(3) . . ? 
C28 N4 C30 127.3(3) . . ? 
C33 N5 C31 105.3(3) . . ? 
C33 N5 Cd 127.6(2) . . ? 
C31 N5 Cd 125.3(2) . . ? 
C33 N6 C32 106.8(3) . . ? 
C33 N6 C34 126.1(3) . . ? 
C32 N6 C34 127.1(3) . . ? 
C2 C1 C6 118.2(2) . . ? 
C2 C1 S1 121.4(2) . . ? 
C6 C1 S1 120.4(2) . . ? 
C1 C2 C3 121.0(3) . . ? 
C4 C3 C2 119.9(3) . . ? 
C3 C4 C5 120.6(3) . . ? 
C4 C5 C6 120.0(3) . . ? 
C5 C6 N1 123.3(2) . . ? 
C5 C6 C1 120.3(2) . . ? 
N1 C6 C1 116.4(2) . . ? 
O1 C7 N1 123.2(3) . . ? 
O1 C7 C8 122.0(3) . . ? 
N1 C7 C8 114.8(2) . . ? 
C13 C8 C9 118.6(3) . . ? 
C13 C8 C7 123.2(3) . . ? 
C9 C8 C7 118.3(3) . . ? 
C10 C9 C8 120.6(3) . . ? 
C9 C10 C11 120.4(3) . . ? 
C12 C11 C10 120.0(3) . . ? 
C11 C12 C13 119.9(3) . . ? 
C8 C13 C12 120.6(3) . . ? 
C19 C14 C15 117.5(3) . . ? 
C19 C14 S2 121.3(2) . . ? 
C15 C14 S2 121.2(2) . . ? 
C16 C15 C14 121.2(3) . . ? 
C17 C16 C15 120.3(3) . . ? 
C16 C17 C18 120.3(3) . . ? 
C17 C18 C19 119.6(3) . . ? 
C18 C19 C14 120.9(3) . . ? 
C18 C19 N2 121.5(3) . . ? 
C14 C19 N2 117.7(2) . . ? 
O2 C20 N2 121.9(3) . . ? 
O2 C20 C21 122.0(3) . . ? 
N2 C20 C21 116.1(3) . . ? 
C26 C21 C22 117.8(3) . . ? 
C26 C21 C20 124.8(2) . . ? 
C22 C21 C20 117.3(3) . . ? 
C23 C22 C21 120.5(3) . . ? 
C24 C23 C22 120.8(3) . . ? 
C23 C24 C25 120.4(3) . . ? 
C24 C25 C26 118.7(3) . . ? 
C21 C26 C25 121.7(3) . . ? 
C28 C27 N3 109.6(3) . . ? 
C27 C28 N4 106.8(3) . . ? 
N3 C29 N4 111.5(3) . . ? 
C32 C31 N5 109.2(3) . . ? 
C31 C32 N6 107.1(3) . . ? 
N5 C33 N6 111.7(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 
 N5 Cd S1 C1 -80.45(11) . . . . ? 
 N3 Cd S1 C1 24.59(11) . . . . ? 
 S2 Cd S1 C1 147.99(9) . . . . ? 
 N5 Cd S2 C14 35.10(11) . . . . ? 
 N3 Cd S2 C14 -71.69(11) . . . . ? 
 S1 Cd S2 C14 164.90(9) . . . . ? 
 N5 Cd N3 C29 41.7(3) . . . . ? 
 S2 Cd N3 C29 156.4(2) . . . . ? 
 S1 Cd N3 C29 -68.1(2) . . . . ? 
 N5 Cd N3 C27 -155.1(2) . . . . ? 
 S2 Cd N3 C27 -40.4(2) . . . . ? 
 S1 Cd N3 C27 95.1(2) . . . . ? 
 N3 Cd N5 C33 57.3(2) . . . . ? 
 S2 Cd N5 C33 -53.4(2) . . . . ? 
 S1 Cd N5 C33 166.8(2) . . . . ? 
 N3 Cd N5 C31 -140.1(2) . . . . ? 
 S2 Cd N5 C31 109.1(2) . . . . ? 
 S1 Cd N5 C31 -30.7(2) . . . . ? 
 Cd S1 C1 C2 88.3(2) . . . . ? 
 Cd S1 C1 C6 -92.8(2) . . . . ? 
 C6 C1 C2 C3 -0.3(4) . . . . ? 
 S1 C1 C2 C3 178.6(2) . . . . ? 
 C1 C2 C3 C4 -1.2(5) . . . . ? 
 C2 C3 C4 C5 1.4(5) . . . . ? 
 C3 C4 C5 C6 0.0(5) . . . . ? 
 C4 C5 C6 N1 177.4(3) . . . . ? 
 C4 C5 C6 C1 -1.6(4) . . . . ? 
 C7 N1 C6 C5 -6.7(5) . . . . ? 
 C7 N1 C6 C1 172.3(3) . . . . ? 
 C2 C1 C6 C5 1.7(4) . . . . ? 
 S1 C1 C6 C5 -177.2(2) . . . . ? 
 C2 C1 C6 N1 -177.4(2) . . . . ? 
 S1 C1 C6 N1 3.7(3) . . . . ? 
 C6 N1 C7 O1 9.8(5) . . . . ? 
 C6 N1 C7 C8 -170.7(3) . . . . ? 
 O1 C7 C8 C13 -147.9(3) . . . . ? 
 N1 C7 C8 C13 32.7(4) . . . . ? 
 O1 C7 C8 C9 31.5(4) . . . . ? 
 N1 C7 C8 C9 -147.9(3) . . . . ? 
 C13 C8 C9 C10 -1.0(4) . . . . ? 
 C7 C8 C9 C10 179.6(3) . . . . ? 
 C8 C9 C10 C11 0.9(5) . . . . ? 
 C9 C10 C11 C12 0.3(5) . . . . ? 
 C10 C11 C12 C13 -1.3(5) . . . . ? 
 C9 C8 C13 C12 0.1(4) . . . . ? 
 C7 C8 C13 C12 179.4(3) . . . . ? 
 C11 C12 C13 C8 1.1(5) . . . . ? 
 Cd S2 C14 C19 -93.7(2) . . . . ? 
 Cd S2 C14 C15 87.0(2) . . . . ? 
 C19 C14 C15 C16 -0.8(4) . . . . ? 
 S2 C14 C15 C16 178.4(3) . . . . ? 
 C14 C15 C16 C17 -2.8(5) . . . . ? 
 C15 C16 C17 C18 2.8(5) . . . . ? 
 C16 C17 C18 C19 1.0(5) . . . . ? 
 C17 C18 C19 C14 -4.7(5) . . . . ? 
 C17 C18 C19 N2 176.3(3) . . . . ? 
 C15 C14 C19 C18 4.6(4) . . . . ? 
 S2 C14 C19 C18 -174.7(2) . . . . ? 
 C15 C14 C19 N2 -176.4(2) . . . . ? 
 S2 C14 C19 N2 4.3(3) . . . . ? 
 C20 N2 C19 C18 -23.4(4) . . . . ? 
 C20 N2 C19 C14 157.6(3) . . . . ? 
 C19 N2 C20 O2 3.6(5) . . . . ? 
 C19 N2 C20 C21 -175.2(3) . . . . ? 
 O2 C20 C21 C26 -157.4(3) . . . . ? 
 N2 C20 C21 C26 21.4(4) . . . . ? 
 O2 C20 C21 C22 21.4(4) . . . . ? 
 N2 C20 C21 C22 -159.8(3) . . . . ? 
 C26 C21 C22 C23 0.2(4) . . . . ? 
 C20 C21 C22 C23 -178.7(3) . . . . ? 
 C21 C22 C23 C24 0.1(5) . . . . ? 
 C22 C23 C24 C25 -0.3(5) . . . . ? 
 C23 C24 C25 C26 0.2(5) . . . . ? 
 C22 C21 C26 C25 -0.3(4) . . . . ? 
 C20 C21 C26 C25 178.5(3) . . . . ? 
 C24 C25 C26 C21 0.0(5) . . . . ? 
 C29 N3 C27 C28 0.1(4) . . . . ? 
 Cd N3 C27 C28 -166.0(2) . . . . ? 
 N3 C27 C28 N4 -0.4(4) . . . . ? 
 C29 N4 C28 C27 0.5(4) . . . . ? 
 C30 N4 C28 C27 -178.2(3) . . . . ? 
 C27 N3 C29 N4 0.2(3) . . . . ? 
 Cd N3 C29 N4 166.2(2) . . . . ? 
 C28 N4 C29 N3 -0.4(4) . . . . ? 
 C30 N4 C29 N3 178.2(3) . . . . ? 
 C33 N5 C31 C32 0.3(4) . . . . ? 
 Cd N5 C31 C32 -165.4(2) . . . . ? 
 N5 C31 C32 N6 0.1(4) . . . . ? 
 C33 N6 C32 C31 -0.4(4) . . . . ? 
 C34 N6 C32 C31 177.9(3) . . . . ? 
 C31 N5 C33 N6 -0.6(3) . . . . ? 
 Cd N5 C33 N6 164.7(2) . . . . ? 
 C32 N6 C33 N5 0.6(3) . . . . ? 
 C34 N6 C33 N5 -177.7(3) . . . . ? 
  
_refine_diff_density_max    0.288 
_refine_diff_density_min   -0.325 
_refine_diff_density_rms    0.048 
  

#