# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_l

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Cd N4 S4'
_chemical_formula_weight         659.17

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.7717(3)
_cell_length_b                   18.0229(4)
_cell_length_c                   13.5418(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.695(3)
_cell_angle_gamma                90.00
_cell_volume                     2765.91(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12656
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.49

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  1.000
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         ?
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12656
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6076
_reflns_number_gt                4292
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0467P)²+0.0000P] where P=(Fo²+2Fc²)/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         6076
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.26234(2) 0.060891(15) 0.77942(2) 0.04972(11) Uani 1 1 d . . .
S11 S 0.44745(8) -0.02277(5) 0.86927(7) 0.0424(2) Uani 1 1 d . . .
C12 C 0.4449(3) -0.04986(16) 0.7466(3) 0.0353(7) Uani 1 1 d . . .
S13 S 0.33146(8) -0.02263(5) 0.64517(7) 0.0481(2) Uani 1 1 d . . .
N14 N 0.5333(2) -0.09113(16) 0.7303(2) 0.0404(7) Uani 1 1 d . . .
S41 S 0.08069(8) 0.14419(5) 0.67890(7) 0.0434(2) Uani 1 1 d . . .
C42 C 0.0767(3) 0.17821(17) 0.7959(2) 0.0345(7) Uani 1 1 d . . .
S43 S 0.18517(8) 0.15236(5) 0.90407(7) 0.0471(2) Uani 1 1 d . . .
N44 N -0.0107(2) 0.22429(15) 0.8033(2) 0.0362(6) Uani 1 1 d . . .
C21 C 0.5480(3) -0.1062(2) 0.6274(3) 0.0509(9) Uani 1 1 d . . .
H21A H 0.4832 -0.0837 0.5762 0.061 Uiso 1 1 calc R . .
H21B H 0.5448 -0.1594 0.6156 0.061 Uiso 1 1 calc R . .
C22 C 0.6629(3) -0.0766(2) 0.6148(3) 0.0484(9) Uani 1 1 d . . .
C23 C 0.7016(4) -0.0063(2) 0.6485(3) 0.0618(11) Uani 1 1 d . . .
H23 H 0.6575 0.0219 0.6822 0.074 Uiso 1 1 calc R . .
C24 C 0.8037(4) 0.0232(3) 0.6335(4) 0.0788(14) Uani 1 1 d . . .
H24 H 0.8273 0.0711 0.6554 0.095 Uiso 1 1 calc R . .
C25 C 0.8691(4) -0.0185(4) 0.5863(4) 0.0846(16) Uani 1 1 d . . .
H25 H 0.9390 0.0006 0.5773 0.101 Uiso 1 1 calc R . .
C26 C 0.8350(4) -0.0867(3) 0.5527(3) 0.0786(16) Uani 1 1 d . . .
H26 H 0.8807 -0.1139 0.5194 0.094 Uiso 1 1 calc R . .
C27 C 0.7312(4) -0.1180(3) 0.5666(3) 0.0655(12) Uani 1 1 d . . .
H27 H 0.7088 -0.1658 0.5438 0.079 Uiso 1 1 calc R . .
C31 C 0.6181(3) -0.13130(19) 0.8128(3) 0.0453(8) Uani 1 1 d . . .
H31A H 0.6199 -0.1093 0.8786 0.054 Uiso 1 1 calc R . .
H31B H 0.6966 -0.1276 0.8030 0.054 Uiso 1 1 calc R . .
C32 C 0.5819(3) -0.2124(2) 0.8116(3) 0.0454(9) Uani 1 1 d . . .
C37 C 0.4826(3) -0.2335(2) 0.8401(3) 0.0548(10) Uani 1 1 d . . .
H37 H 0.4384 -0.1984 0.8639 0.066 Uiso 1 1 calc R . .
C36 C 0.4496(3) -0.3068(2) 0.8330(3) 0.0597(11) Uani 1 1 d . . .
H36 H 0.3836 -0.3222 0.8527 0.072 Uiso 1 1 calc R . .
C35 C 0.5152(3) -0.3562(2) 0.7967(3) 0.0630(11) Uani 1 1 d . . .
H35 H 0.4921 -0.4057 0.7919 0.076 Uiso 1 1 calc R . .
N34 N 0.6112(3) -0.33802(17) 0.7673(3) 0.0570(9) Uani 1 1 d . . .
C33 C 0.6417(3) -0.2664(2) 0.7751(3) 0.0526(10) Uani 1 1 d . . .
H33 H 0.7077 -0.2523 0.7544 0.063 Uiso 1 1 calc R . .
C51 C -0.0291(3) 0.2490(2) 0.9012(3) 0.0458(9) Uani 1 1 d . . .
H51A H -0.0323 0.3028 0.9021 0.055 Uiso 1 1 calc R . .
H51B H 0.0372 0.2333 0.9570 0.055 Uiso 1 1 calc R . .
C52 C -0.1415(3) 0.2179(2) 0.9173(2) 0.0450(9) Uani 1 1 d . . .
C53 C -0.2261(4) 0.2639(2) 0.9389(3) 0.0600(11) Uani 1 1 d . . .
H53 H -0.2153 0.3151 0.9424 0.072 Uiso 1 1 calc R . .
C54 C -0.3275(4) 0.2322(3) 0.9554(3) 0.0734(14) Uani 1 1 d . . .
H54 H -0.3843 0.2628 0.9703 0.088 Uiso 1 1 calc R . .
C55 C -0.3453(4) 0.1574(4) 0.9499(3) 0.0801(15) Uani 1 1 d . . .
H55 H -0.4133 0.1373 0.9617 0.096 Uiso 1 1 calc R . .
C56 C -0.2644(4) 0.1127(3) 0.9276(3) 0.0726(13) Uani 1 1 d . . .
H56 H -0.2764 0.0617 0.9235 0.087 Uiso 1 1 calc R . .
C57 C -0.1641(4) 0.1425(2) 0.9107(3) 0.0623(11) Uani 1 1 d . . .
H57 H -0.1094 0.1109 0.8944 0.075 Uiso 1 1 calc R . .
C61 C -0.0984(3) 0.25384(18) 0.7132(3) 0.0396(8) Uani 1 1 d . . .
H61A H -0.1761 0.2509 0.7247 0.048 Uiso 1 1 calc R . .
H61B H -0.0988 0.2235 0.6539 0.048 Uiso 1 1 calc R . .
C62 C -0.0732(3) 0.33323(18) 0.6912(2) 0.0369(8) Uani 1 1 d . . .
C63 C -0.1464(3) 0.38985(19) 0.7058(3) 0.0434(8) Uani 1 1 d . . .
H63 H -0.2110 0.3776 0.7297 0.052 Uiso 1 1 calc R . .
N64 N -0.1291(3) 0.46164(16) 0.6872(2) 0.0474(7) Uani 1 1 d . . .
C65 C -0.0367(3) 0.4780(2) 0.6528(3) 0.0541(10) Uani 1 1 d . . .
H65 H -0.0237 0.5275 0.6393 0.065 Uiso 1 1 calc R . .
C66 C 0.0408(3) 0.4255(2) 0.6362(3) 0.0539(10) Uani 1 1 d . . .
H66 H 0.1039 0.4392 0.6111 0.065 Uiso 1 1 calc R . .
C67 C 0.0235(3) 0.3523(2) 0.6574(3) 0.0466(9) Uani 1 1 d . . .
H67 H 0.0764 0.3160 0.6491 0.056 Uiso 1 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 N64 2.500(3) 2_546 ?
Cd1 N34 2.539(3) 2_656 ?
Cd1 S13 2.6521(10) . ?
Cd1 S11 2.6586(9) . ?
Cd1 S41 2.6653(9) . ?
Cd1 S43 2.6874(9) . ?
S11 C12 1.723(3) . ?
C12 N14 1.346(4) . ?
C12 S13 1.708(3) . ?
N14 C31 1.472(4) . ?
N14 C21 1.476(4) . ?
S41 C42 1.711(3) . ?
C42 N44 1.346(4) . ?
C42 S43 1.727(3) . ?
N44 C61 1.469(4) . ?
N44 C51 1.469(4) . ?
C21 C22 1.506(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.382(5) . ?
C22 C27 1.383(5) . ?
C23 C24 1.378(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.354(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.334(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.403(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C31 C32 1.521(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.370(5) . ?
C32 C37 1.380(5) . ?
C37 C36 1.373(5) . ?
C37 H37 0.9300 . ?
C36 C35 1.355(5) . ?
C36 H36 0.9300 . ?
C35 N34 1.336(4) . ?
C35 H35 0.9300 . ?
N34 C33 1.336(4) . ?
N34 Cd1 2.539(3) 2_646 ?
C33 H33 0.9300 . ?
C51 C52 1.507(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C57 1.384(5) . ?
C52 C53 1.386(5) . ?
C53 C54 1.395(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.365(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.342(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.371(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C61 C62 1.507(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C67 1.380(4) . ?
C62 C63 1.384(4) . ?
C63 N64 1.344(4) . ?
C63 H63 0.9300 . ?
N64 C65 1.327(4) . ?
N64 Cd1 2.500(3) 2_556 ?
C65 C66 1.375(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.378(5) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?

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
N64 Cd1 N34 176.01(11) 2_546 2_656 ?
N64 Cd1 S13 92.38(7) 2_546 . ?
N34 Cd1 S13 85.83(8) 2_656 . ?
N64 Cd1 S11 89.33(7) 2_546 . ?
N34 Cd1 S11 93.31(8) 2_656 . ?
S13 Cd1 S11 68.06(3) . . ?
N64 Cd1 S41 92.25(7) 2_546 . ?
N34 Cd1 S41 84.96(8) 2_656 . ?
S13 Cd1 S41 108.79(3) . . ?
S11 Cd1 S41 176.55(3) . . ?
N64 Cd1 S43 89.44(7) 2_546 . ?
N34 Cd1 S43 92.11(7) 2_656 . ?
S13 Cd1 S43 175.79(3) . . ?
S11 Cd1 S43 115.78(3) . . ?
S41 Cd1 S43 67.32(3) . . ?
C12 S11 Cd1 85.47(11) . . ?
N14 C12 S13 119.8(2) . . ?
N14 C12 S11 120.1(2) . . ?
S13 C12 S11 120.00(19) . . ?
C12 S13 Cd1 85.96(11) . . ?
C12 N14 C31 122.9(3) . . ?
C12 N14 C21 123.4(3) . . ?
C31 N14 C21 113.4(3) . . ?
C42 S41 Cd1 87.05(11) . . ?
N44 C42 S41 120.2(2) . . ?
N44 C42 S43 120.5(2) . . ?
S41 C42 S43 119.29(18) . . ?
C42 S43 Cd1 86.03(11) . . ?
C42 N44 C61 122.8(3) . . ?
C42 N44 C51 123.8(3) . . ?
C61 N44 C51 113.4(3) . . ?
N14 C21 C22 112.3(3) . . ?
N14 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N14 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C27 117.9(4) . . ?
C23 C22 C21 120.9(3) . . ?
C27 C22 C21 121.1(4) . . ?
C24 C23 C22 121.9(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 119.0(4) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
N14 C31 C32 109.5(3) . . ?
N14 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
N14 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C37 117.4(3) . . ?
C33 C32 C31 121.2(3) . . ?
C37 C32 C31 121.2(3) . . ?
C36 C37 C32 119.4(3) . . ?
C36 C37 H37 120.3 . . ?
C32 C37 H37 120.3 . . ?
C35 C36 C37 118.6(3) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
N34 C35 C36 123.9(4) . . ?
N34 C35 H35 118.0 . . ?
C36 C35 H35 118.0 . . ?
C35 N34 C33 116.4(3) . . ?
C35 N34 Cd1 119.9(2) . 2_646 ?
C33 N34 Cd1 123.4(2) . 2_646 ?
N34 C33 C32 124.2(3) . . ?
N34 C33 H33 117.9 . . ?
C32 C33 H33 117.9 . . ?
N44 C51 C52 111.6(3) . . ?
N44 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
N44 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C57 C52 C53 117.7(4) . . ?
C57 C52 C51 121.2(3) . . ?
C53 C52 C51 121.1(4) . . ?
C52 C53 C54 118.9(4) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C55 C54 C53 121.4(4) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C54 119.8(5) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 119.9(5) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C52 122.2(4) . . ?
C56 C57 H57 118.9 . . ?
C52 C57 H57 118.9 . . ?
N44 C61 C62 112.1(3) . . ?
N44 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
N44 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C67 C62 C63 117.7(3) . . ?
C67 C62 C61 121.7(3) . . ?
C63 C62 C61 120.6(3) . . ?
N64 C63 C62 123.5(3) . . ?
N64 C63 H63 118.3 . . ?
C62 C63 H63 118.3 . . ?
C65 N64 C63 117.4(3) . . ?
C65 N64 Cd1 121.2(2) . 2_556 ?
C63 N64 Cd1 121.4(2) . 2_556 ?
N64 C65 C66 123.2(3) . . ?
N64 C65 H65 118.4 . . ?
C66 C65 H65 118.4 . . ?
C65 C66 C67 118.9(3) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 H66 120.5 . . ?
C66 C67 C62 119.3(3) . . ?
C66 C67 H67 120.4 . . ?
C62 C67 H67 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 935142'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Cd N6 S4'
_chemical_formula_weight         661.15

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.410(3)
_cell_length_b                   18.178(3)
_cell_length_c                   13.445(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.57(2)
_cell_angle_gamma                90.00
_cell_volume                     2672.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13446
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.49

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            13446
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5871
_reflns_number_gt                4342
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0322P)²+0.0000P] where P=(Fo²+2Fc²)/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         5871
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.76182(2) 0.058691(12) 0.775470(19) 0.04045(9) Uani 1 1 d . . .
S11 S 0.68534(8) 0.14789(4) 0.90296(6) 0.0394(2) Uani 1 1 d . . .
S13 S 0.57340(8) 0.14185(4) 0.67384(6) 0.0380(2) Uani 1 1 d . . .
C12 C 0.5725(3) 0.17536(15) 0.7936(2) 0.0296(7) Uani 1 1 d . . .
N14 N 0.4856(2) 0.22273(13) 0.80143(16) 0.0296(6) Uani 1 1 d . . .
S43 S 0.95233(7) -0.02651(4) 0.86650(5) 0.03579(19) Uani 1 1 d . . .
S41 S 0.82610(8) -0.02757(5) 0.63972(6) 0.0394(2) Uani 1 1 d . . .
N44 N 1.0303(2) -0.10027(13) 0.72626(16) 0.0316(6) Uani 1 1 d . . .
C21 C 0.4679(3) 0.24709(18) 0.9003(2) 0.0389(8) Uani 1 1 d . . .
H21A H 0.4640 0.3004 0.9014 0.047 Uiso 1 1 calc R . .
H21B H 0.5369 0.2315 0.9571 0.047 Uiso 1 1 calc R . .
C22 C 0.3519(3) 0.21550(18) 0.9147(2) 0.0374(8) Uani 1 1 d . . .
C23 C 0.3279(3) 0.1403(2) 0.9071(3) 0.0523(9) Uani 1 1 d . . .
H23 H 0.3839 0.1084 0.8916 0.063 Uiso 1 1 calc R . .
C24 C 0.2227(4) 0.1131(2) 0.9221(3) 0.0593(10) Uani 1 1 d . . .
H24 H 0.2056 0.0630 0.9162 0.071 Uiso 1 1 calc R . .
C25 C 0.1438(4) 0.1613(3) 0.9459(3) 0.0642(12) Uani 1 1 d . . .
H25 H 0.0727 0.1427 0.9572 0.077 Uiso 1 1 calc R . .
N26 N 0.1624(3) 0.2335(2) 0.9538(2) 0.0597(9) Uani 1 1 d . . .
C27 C 0.2641(3) 0.2587(2) 0.9381(2) 0.0499(9) Uani 1 1 d . . .
H27 H 0.2774 0.3092 0.9431 0.060 Uiso 1 1 calc R . .
C31 C 0.3937(3) 0.25352(16) 0.7096(2) 0.0330(7) Uani 1 1 d . . .
H31A H 0.3136 0.2518 0.7210 0.040 Uiso 1 1 calc R . .
H31B H 0.3911 0.2236 0.6493 0.040 Uiso 1 1 calc R . .
C32 C 0.4236(3) 0.33181(16) 0.6891(2) 0.0312(7) Uani 1 1 d . . .
C33 C 0.5226(3) 0.34913(17) 0.6529(2) 0.0375(7) Uani 1 1 d . . .
H33 H 0.5745 0.3124 0.6423 0.045 Uiso 1 1 calc R . .
C34 C 0.5424(3) 0.42173(19) 0.6330(2) 0.0433(8) Uani 1 1 d . . .
H34 H 0.6074 0.4348 0.6078 0.052 Uiso 1 1 calc R . .
C35 C 0.4648(3) 0.47456(18) 0.6508(3) 0.0445(8) Uani 1 1 d . . .
H35 H 0.4791 0.5233 0.6367 0.053 Uiso 1 1 calc R . .
N36 N 0.3704(2) 0.46003(14) 0.6870(2) 0.0399(6) Uani 1 1 d . . .
C37 C 0.3511(3) 0.38891(17) 0.7041(2) 0.0379(8) Uani 1 1 d . . .
H37 H 0.2842 0.3774 0.7276 0.045 Uiso 1 1 calc R . .
C42 C 0.9442(3) -0.05581(15) 0.7425(2) 0.0298(6) Uani 1 1 d . . .
C51 C 1.0425(3) -0.11717(19) 0.6221(2) 0.0421(8) Uani 1 1 d . . .
H51A H 0.9746 -0.0954 0.5697 0.051 Uiso 1 1 calc R . .
H51B H 1.0392 -0.1700 0.6117 0.051 Uiso 1 1 calc R . .
C52 C 1.1611(3) -0.0880(2) 0.6097(2) 0.0416(8) Uani 1 1 d . . .
C53 C 1.1992(4) -0.0167(2) 0.6365(3) 0.0578(10) Uani 1 1 d . . .
H53 H 1.1508 0.0144 0.6632 0.069 Uiso 1 1 calc R . .
C54 C 1.3055(4) 0.0085(3) 0.6244(3) 0.0737(13) Uani 1 1 d . . .
H54 H 1.3311 0.0565 0.6424 0.088 Uiso 1 1 calc R . .
C55 C 1.3743(4) -0.0380(4) 0.5853(3) 0.0884(18) Uani 1 1 d . . .
H55 H 1.4475 -0.0204 0.5772 0.106 Uiso 1 1 calc R . .
N56 N 1.3435(4) -0.1072(3) 0.5580(3) 0.0874(13) Uani 1 1 d . . .
C57 C 1.2370(4) -0.1313(2) 0.5709(3) 0.0602(11) Uani 1 1 d . . .
H57 H 1.2136 -0.1797 0.5528 0.072 Uiso 1 1 calc R . .
C61 C 1.1205(3) -0.13947(16) 0.8108(2) 0.0379(8) Uani 1 1 d . . .
H61A H 1.1253 -0.1160 0.8767 0.046 Uiso 1 1 calc R . .
H61B H 1.2006 -0.1369 0.7995 0.046 Uiso 1 1 calc R . .
C62 C 1.0835(3) -0.21862(17) 0.8142(2) 0.0345(7) Uani 1 1 d . . .
C67 C 0.9872(3) -0.23884(19) 0.8519(2) 0.0458(8) Uani 1 1 d . . .
H67 H 0.9458 -0.2034 0.8788 0.055 Uiso 1 1 calc R . .
C66 C 0.9530(3) -0.31129(19) 0.8493(3) 0.0499(9) Uani 1 1 d . . .
H66 H 0.8887 -0.3260 0.8743 0.060 Uiso 1 1 calc R . .
C65 C 1.0168(3) -0.36141(19) 0.8086(3) 0.0471(9) Uani 1 1 d . . .
H65 H 0.9933 -0.4105 0.8067 0.057 Uiso 1 1 calc R . .
N64 N 1.1097(2) -0.34453(14) 0.7719(2) 0.0437(7) Uani 1 1 d . . .
C63 C 1.1412(3) -0.27324(17) 0.7754(2) 0.0406(8) Uani 1 1 d . . .
H63 H 1.2060 -0.2600 0.7501 0.049 Uiso 1 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 N64 2.486(3) 2_756 ?
Cd1 N36 2.486(3) 2_646 ?
Cd1 S41 2.6629(9) . ?
Cd1 S13 2.6643(10) . ?
Cd1 S43 2.6654(9) . ?
Cd1 S11 2.6800(9) . ?
S11 C12 1.729(3) . ?
S13 C12 1.724(3) . ?
C12 N14 1.340(4) . ?
N14 C21 1.468(3) . ?
N14 C31 1.482(3) . ?
S43 C42 1.727(3) . ?
S41 C42 1.711(3) . ?
N44 C42 1.337(4) . ?
N44 C61 1.480(3) . ?
N44 C51 1.479(4) . ?
C21 C22 1.505(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.378(4) . ?
C22 C23 1.392(5) . ?
C23 C24 1.366(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.358(5) . ?
C24 H24 0.9300 . ?
C25 N26 1.329(5) . ?
C25 H25 0.9300 . ?
N26 C27 1.320(5) . ?
C27 H27 0.9300 . ?
C31 C32 1.507(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.377(4) . ?
C32 C33 1.388(4) . ?
C33 C34 1.378(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(4) . ?
C34 H34 0.9300 . ?
C35 N36 1.329(4) . ?
C35 H35 0.9300 . ?
N36 C37 1.342(4) . ?
N36 Cd1 2.486(3) 2_656 ?
C37 H37 0.9300 . ?
C51 C52 1.507(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C57 1.379(5) . ?
C52 C53 1.381(5) . ?
C53 C54 1.350(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.358(7) . ?
C54 H54 0.9300 . ?
C55 N56 1.328(6) . ?
C55 H55 0.9300 . ?
N56 C57 1.350(5) . ?
C57 H57 0.9300 . ?
C61 C62 1.504(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.374(4) . ?
C62 C67 1.384(4) . ?
C67 C66 1.371(5) . ?
C67 H67 0.9300 . ?
C66 C65 1.374(5) . ?
C66 H66 0.9300 . ?
C65 N64 1.326(4) . ?
C65 H65 0.9300 . ?
N64 C63 1.342(4) . ?
N64 Cd1 2.486(3) 2_746 ?
C63 H63 0.9300 . ?

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
N64 Cd1 N36 176.96(9) 2_756 2_646 ?
N64 Cd1 S41 86.74(7) 2_756 . ?
N36 Cd1 S41 90.92(7) 2_646 . ?
N64 Cd1 S13 85.15(7) 2_756 . ?
N36 Cd1 S13 93.78(7) 2_646 . ?
S41 Cd1 S13 108.80(3) . . ?
N64 Cd1 S43 93.77(7) 2_756 . ?
N36 Cd1 S43 87.14(6) 2_646 . ?
S41 Cd1 S43 67.95(3) . . ?
S13 Cd1 S43 176.65(3) . . ?
N64 Cd1 S11 93.39(7) 2_756 . ?
N36 Cd1 S11 88.83(7) 2_646 . ?
S41 Cd1 S11 176.58(2) . . ?
S13 Cd1 S11 67.81(3) . . ?
S43 Cd1 S11 115.44(3) . . ?
C12 S11 Cd1 85.98(10) . . ?
C12 S13 Cd1 86.58(10) . . ?
N14 C12 S13 120.1(2) . . ?
N14 C12 S11 120.4(2) . . ?
S13 C12 S11 119.42(18) . . ?
C12 N14 C21 124.1(2) . . ?
C12 N14 C31 122.7(2) . . ?
C21 N14 C31 113.1(2) . . ?
C42 S43 Cd1 85.64(10) . . ?
C42 S41 Cd1 86.02(10) . . ?
C42 N44 C61 123.2(2) . . ?
C42 N44 C51 123.5(2) . . ?
C61 N44 C51 113.3(2) . . ?
N14 C21 C22 110.8(2) . . ?
N14 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N14 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C27 C22 C23 115.9(3) . . ?
C27 C22 C21 122.3(3) . . ?
C23 C22 C21 121.8(3) . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 118.1(4) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
N26 C25 C24 123.7(4) . . ?
N26 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C27 N26 C25 117.3(4) . . ?
N26 C27 C22 124.6(4) . . ?
N26 C27 H27 117.7 . . ?
C22 C27 H27 117.7 . . ?
N14 C31 C32 111.5(2) . . ?
N14 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
N14 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C37 C32 C33 117.6(3) . . ?
C37 C32 C31 120.6(3) . . ?
C33 C32 C31 121.8(3) . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
N36 C35 C34 123.7(3) . . ?
N36 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
C35 N36 C37 116.3(3) . . ?
C35 N36 Cd1 122.2(2) . 2_656 ?
C37 N36 Cd1 121.4(2) . 2_656 ?
N36 C37 C32 124.5(3) . . ?
N36 C37 H37 117.7 . . ?
C32 C37 H37 117.7 . . ?
N44 C42 S41 119.7(2) . . ?
N44 C42 S43 120.3(2) . . ?
S41 C42 S43 120.00(18) . . ?
N44 C51 C52 111.2(2) . . ?
N44 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
N44 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C57 C52 C53 116.8(4) . . ?
C57 C52 C51 121.4(3) . . ?
C53 C52 C51 121.8(3) . . ?
C54 C53 C52 120.9(4) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C55 C54 C53 118.3(5) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
N56 C55 C54 124.1(5) . . ?
N56 C55 H55 117.9 . . ?
C54 C55 H55 117.9 . . ?
C55 N56 C57 116.7(4) . . ?
N56 C57 C52 123.3(4) . . ?
N56 C57 H57 118.4 . . ?
C52 C57 H57 118.4 . . ?
N44 C61 C62 110.1(2) . . ?
N44 C61 H61A 109.6 . . ?
C62 C61 H61A 109.6 . . ?
N44 C61 H61B 109.6 . . ?
C62 C61 H61B 109.6 . . ?
H61A C61 H61B 108.2 . . ?
C63 C62 C67 117.6(3) . . ?
C63 C62 C61 120.7(3) . . ?
C67 C62 C61 121.6(3) . . ?
C66 C67 C62 119.7(3) . . ?
C66 C67 H67 120.2 . . ?
C62 C67 H67 120.2 . . ?
C67 C66 C65 117.9(3) . . ?
C67 C66 H66 121.1 . . ?
C65 C66 H66 121.1 . . ?
N64 C65 C66 124.4(3) . . ?
N64 C65 H65 117.8 . . ?
C66 C65 H65 117.8 . . ?
C65 N64 C63 116.4(3) . . ?
C65 N64 Cd1 121.6(2) . 2_746 ?
C63 N64 Cd1 121.4(2) . 2_746 ?
N64 C63 C62 124.0(3) . . ?
N64 C63 H63 118.0 . . ?
C62 C63 H63 118.0 . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 935141'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Cd N4 O2 S4'
_chemical_formula_weight         639.10

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   10.5650(5)
_cell_length_b                   9.8500(5)
_cell_length_c                   25.1585(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2618.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7300
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  1.000


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            7300
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2902
_reflns_number_gt                2155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0282P)²+2.5475P] where P=(Fo²+2Fc²)/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         2902
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.0000 0.04283(13) Uani 1 2 d S . .
S11 S -0.23509(8) 0.05785(9) 0.02507(3) 0.0418(2) Uani 1 1 d . . .
S13 S -0.06376(8) -0.10146(9) 0.09503(4) 0.0451(2) Uani 1 1 d . . .
N14 N -0.3026(3) -0.0398(3) 0.11880(11) 0.0368(6) Uani 1 1 d . . .
C12 C -0.2086(3) -0.0295(3) 0.08315(13) 0.0343(7) Uani 1 1 d . . .
C21 C -0.2901(4) -0.1184(4) 0.16831(14) 0.0496(9) Uani 1 1 d . . .
H21A H -0.3448 -0.1974 0.1665 0.060 Uiso 1 1 calc R . .
H21B H -0.2036 -0.1502 0.1717 0.060 Uiso 1 1 calc R . .
C22 C -0.3233(4) -0.0381(4) 0.21561(15) 0.0490(9) Uani 1 1 d . . .
O23 O -0.2511(3) 0.0731(3) 0.22568(11) 0.0697(8) Uani 1 1 d . . .
C24 C -0.3013(6) 0.1323(5) 0.27007(17) 0.0821(16) Uani 1 1 d . . .
H24 H -0.2708 0.2116 0.2855 0.099 Uiso 1 1 calc R . .
C25 C -0.3972(6) 0.0632(6) 0.28783(18) 0.0830(16) Uani 1 1 d . . .
H25 H -0.4456 0.0826 0.3178 0.100 Uiso 1 1 calc R . .
C26 C -0.4137(4) -0.0476(5) 0.25257(18) 0.0701(12) Uani 1 1 d . . .
H26 H -0.4757 -0.1144 0.2547 0.084 Uiso 1 1 calc R . .
C31 C -0.4299(3) 0.0163(3) 0.10954(15) 0.0409(8) Uani 1 1 d . . .
H31A H -0.4263 0.0807 0.0804 0.049 Uiso 1 1 calc R . .
H31B H -0.4574 0.0648 0.1411 0.049 Uiso 1 1 calc R . .
C32 C -0.5247(3) -0.0930(3) 0.09653(14) 0.0387(8) Uani 1 1 d . . .
C33 C -0.4956(3) -0.1980(3) 0.06212(14) 0.0415(8) Uani 1 1 d . . .
H33 H -0.4149 -0.1997 0.0473 0.050 Uiso 1 1 calc R . .
C35 C -0.6922(3) -0.2919(4) 0.06958(15) 0.0473(9) Uani 1 1 d . . .
H35 H -0.7500 -0.3588 0.0601 0.057 Uiso 1 1 calc R . .
C37 C -0.6449(3) -0.0932(4) 0.11858(14) 0.0461(9) Uani 1 1 d . . .
H37 H -0.6681 -0.0267 0.1429 0.055 Uiso 1 1 calc R . .
C36 C -0.7299(3) -0.1931(4) 0.10401(15) 0.0506(9) Uani 1 1 d . . .
H36 H -0.8118 -0.1929 0.1175 0.061 Uiso 1 1 calc R . .
N34 N -0.5759(3) -0.2969(3) 0.04877(12) 0.0432(7) Uani 1 1 d . . .


_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 N34 2.480(3) 3_545 ?
Cd1 N34 2.480(3) 7_565 ?
Cd1 S11 2.6251(9) . ?
Cd1 S11 2.6251(9) 5 ?
Cd1 S13 2.6773(10) . ?
Cd1 S13 2.6773(10) 5 ?
S11 C12 1.718(3) . ?
S13 C12 1.713(3) . ?
N14 C12 1.342(4) . ?
N14 C31 1.472(4) . ?
N14 C21 1.473(4) . ?
C21 C22 1.472(5) . ?
C22 C26 1.336(6) . ?
C22 O23 1.358(5) . ?
O23 C24 1.367(5) . ?
C24 C25 1.300(7) . ?
C25 C26 1.417(7) . ?
C31 C32 1.507(5) . ?
C32 C33 1.383(5) . ?
C32 C37 1.386(5) . ?
C33 N34 1.335(4) . ?
C35 N34 1.337(4) . ?
C35 C36 1.362(5) . ?
C37 C36 1.382(5) . ?
N34 Cd1 2.480(3) 3_445 ?

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
N34 Cd1 N34 180 3_545 7_565 ?
N34 Cd1 S11 89.32(7) 3_545 . ?
N34 Cd1 S11 90.68(7) 7_565 . ?
N34 Cd1 S11 90.68(7) 3_545 5 ?
N34 Cd1 S11 89.32(7) 7_565 5 ?
S11 Cd1 S11 180 . 5 ?
N34 Cd1 S13 93.40(7) 3_545 . ?
N34 Cd1 S13 86.60(7) 7_565 . ?
S11 Cd1 S13 68.19(3) . . ?
S11 Cd1 S13 111.81(3) 5 . ?
N34 Cd1 S13 86.60(7) 3_545 5 ?
N34 Cd1 S13 93.40(7) 7_565 5 ?
S11 Cd1 S13 111.81(3) . 5 ?
S11 Cd1 S13 68.19(3) 5 5 ?
S13 Cd1 S13 180 . 5 ?
C12 S11 Cd1 86.64(11) . . ?
C12 S13 Cd1 85.09(11) . . ?
C12 N14 C31 122.8(3) . . ?
C12 N14 C21 122.6(3) . . ?
C31 N14 C21 114.4(3) . . ?
N14 C12 S13 120.9(2) . . ?
N14 C12 S11 119.0(2) . . ?
S13 C12 S11 120.1(2) . . ?
C22 C21 N14 112.3(3) . . ?
C26 C22 O23 109.2(4) . . ?
C26 C22 C21 134.0(4) . . ?
O23 C22 C21 116.8(3) . . ?
C22 O23 C24 106.2(4) . . ?
C25 C24 O23 111.1(4) . . ?
C24 C25 C26 106.5(4) . . ?
C22 C26 C25 107.1(4) . . ?
N14 C31 C32 111.9(2) . . ?
C33 C32 C37 117.0(3) . . ?
C33 C32 C31 121.5(3) . . ?
C37 C32 C31 121.5(3) . . ?
N34 C33 C32 124.2(3) . . ?
N34 C35 C36 123.0(3) . . ?
C36 C37 C32 119.4(3) . . ?
C35 C36 C37 119.2(3) . . ?
C33 N34 C35 117.3(3) . . ?
C33 N34 Cd1 120.5(2) . 3_445 ?
C35 N34 Cd1 121.4(2) . 3_445 ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 935144'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Cd N4 S6'
_chemical_formula_weight         671.22

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'
S S 0.1246 0.1234 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   11.4651(9)
_cell_length_b                   12.8858(10)
_cell_length_c                   18.1910(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2687.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6147
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  1.000


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            6147
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2140
_reflns_number_gt                1783
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0365P)²+2.0593P] where P=(Fo²+2Fc²)/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         2140
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 1.0000 0.0000 0.04356(17) Uani 1 2 d S . .
S11 S 0.15159(9) 1.08820(7) 0.08731(5) 0.0381(3) Uani 1 1 d . . .
S13 S 0.11052(10) 0.86073(7) 0.08573(5) 0.0419(3) Uani 1 1 d . . .
N14 N 0.2798(3) 0.9526(2) 0.16186(13) 0.0312(7) Uani 1 1 d . . .
C12 C 0.1892(3) 0.9657(3) 0.11619(16) 0.0304(8) Uani 1 1 d . . .
C21 C 0.3282(3) 0.8509(3) 0.18110(18) 0.0413(10) Uani 1 1 d . . .
H21A H 0.2779 0.7969 0.1618 0.050 Uiso 1 1 calc R . .
H21B H 0.3302 0.8439 0.2342 0.050 Uiso 1 1 calc R . .
C22 C 0.4488(4) 0.8370(3) 0.15106(18) 0.0393(9) Uani 1 1 d . . .
C23 C 0.5510(4) 0.8190(3) 0.1887(2) 0.0473(10) Uani 1 1 d . . .
H23 H 0.5557 0.8135 0.2396 0.057 Uiso 1 1 calc R . .
C24 C 0.6471(4) 0.8099(3) 0.1415(3) 0.0675(14) Uani 1 1 d . . .
H24 H 0.7226 0.7974 0.1579 0.081 Uiso 1 1 calc R . .
C25 C 0.6191(4) 0.8212(3) 0.0702(3) 0.0644(13) Uani 1 1 d . . .
H25 H 0.6728 0.8181 0.0319 0.077 Uiso 1 1 calc R . .
S26 S 0.47502(12) 0.84164(11) 0.05847(6) 0.0656(4) Uani 1 1 d . . .
C31 C 0.3400(3) 1.0404(3) 0.19721(17) 0.0370(9) Uani 1 1 d . . .
H31A H 0.3235 1.1037 0.1703 0.044 Uiso 1 1 calc R . .
H31B H 0.4236 1.0288 0.1959 0.044 Uiso 1 1 calc R . .
C32 C 0.3007(3) 1.0523(3) 0.27585(17) 0.0347(9) Uani 1 1 d . . .
C33 C 0.3750(4) 1.0271(3) 0.33297(18) 0.0411(10) Uani 1 1 d . . .
H33 H 0.4496 1.0046 0.3208 0.049 Uiso 1 1 calc R . .
N34 N 0.3478(3) 1.0325(3) 0.40418(15) 0.0471(9) Uani 1 1 d . . .
C35 C 0.2409(4) 1.0649(3) 0.4198(2) 0.0485(11) Uani 1 1 d . . .
H35 H 0.2196 1.0695 0.4690 0.058 Uiso 1 1 calc R . .
C36 C 0.1593(4) 1.0923(3) 0.36751(19) 0.0487(10) Uani 1 1 d . . .
H36 H 0.0854 1.1144 0.3816 0.058 Uiso 1 1 calc R . .
C37 C 0.1886(4) 1.0865(3) 0.29392(19) 0.0441(10) Uani 1 1 d . . .
H37 H 0.1353 1.1047 0.2576 0.053 Uiso 1 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 N34 2.502(3) 6_556 ?
Cd1 N34 2.502(3) 2_574 ?
Cd1 S11 2.6143(9) 5_575 ?
Cd1 S11 2.6143(9) . ?
Cd1 S13 2.6942(10) 5_575 ?
Cd1 S13 2.6942(10) . ?
S11 C12 1.719(3) . ?
S13 C12 1.717(3) . ?
N14 C12 1.341(4) . ?
N14 C21 1.465(4) . ?
N14 C31 1.473(4) . ?
C21 C22 1.497(5) . ?
C22 C23 1.377(5) . ?
C22 S26 1.712(4) . ?
C23 C24 1.401(6) . ?
C24 C25 1.345(6) . ?
C25 S26 1.686(5) . ?
C31 C32 1.508(4) . ?
C32 C33 1.382(5) . ?
C32 C37 1.399(5) . ?
C33 N34 1.334(4) . ?
N34 C35 1.325(5) . ?
N34 Cd1 2.502(3) 2_575 ?
C35 C36 1.381(5) . ?
C36 C37 1.382(5) . ?

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
N34 Cd1 N34 180 6_556 2_574 ?
N34 Cd1 S11 91.85(8) 6_556 5_575 ?
N34 Cd1 S11 88.15(8) 2_574 5_575 ?
N34 Cd1 S11 88.15(8) 6_556 . ?
N34 Cd1 S11 91.85(8) 2_574 . ?
S11 Cd1 S11 180 5_575 . ?
N34 Cd1 S13 87.92(8) 6_556 5_575 ?
N34 Cd1 S13 92.08(8) 2_574 5_575 ?
S11 Cd1 S13 67.99(3) 5_575 5_575 ?
S11 Cd1 S13 112.01(3) . 5_575 ?
N34 Cd1 S13 92.08(8) 6_556 . ?
N34 Cd1 S13 87.92(8) 2_574 . ?
S11 Cd1 S13 112.01(3) 5_575 . ?
S11 Cd1 S13 67.99(3) . . ?
S13 Cd1 S13 180 5_575 . ?
C12 S11 Cd1 87.32(12) . . ?
C12 S13 Cd1 84.80(12) . . ?
C12 N14 C21 123.6(3) . . ?
C12 N14 C31 122.5(3) . . ?
C21 N14 C31 113.9(3) . . ?
N14 C12 S13 120.5(3) . . ?
N14 C12 S11 119.9(3) . . ?
S13 C12 S11 119.5(2) . . ?
N14 C21 C22 111.7(3) . . ?
C23 C22 C21 128.6(3) . . ?
C23 C22 S26 110.2(3) . . ?
C21 C22 S26 121.1(3) . . ?
C22 C23 C24 112.2(4) . . ?
C25 C24 C23 113.2(4) . . ?
C24 C25 S26 111.9(4) . . ?
C25 S26 C22 92.4(2) . . ?
N14 C31 C32 110.6(3) . . ?
C33 C32 C37 117.6(3) . . ?
C33 C32 C31 120.4(4) . . ?
C37 C32 C31 122.0(3) . . ?
N34 C33 C32 125.0(4) . . ?
C35 N34 C33 116.2(4) . . ?
C35 N34 Cd1 123.2(2) . 2_575 ?
C33 N34 Cd1 120.3(3) . 2_575 ?
N34 C35 C36 124.0(3) . . ?
C35 C36 C37 119.3(4) . . ?
C36 C37 C32 117.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.903
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.903
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 935145'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H70 Cd2 N14 O2 S8'
_chemical_formula_weight         1620.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.3203(18)
_cell_length_b                   12.758(2)
_cell_length_c                   13.4692(19)
_cell_angle_alpha                109.130(16)
_cell_angle_beta                 96.998(12)
_cell_angle_gamma                107.782(15)
_cell_volume                     1845.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14268
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            black

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  1.000
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a



_diffrn_reflns_number            14268
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8081
_reflns_number_gt                5000
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0820P)²+0.0000P] where P=(Fo²+2Fc²)/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         8081
_refine_ls_number_parameters     433
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.50604(4) 0.20755(3) 0.77838(3) 0.05906(17) Uani 1 1 d . . .
S11 S 0.37347(13) 0.31316(12) 0.86432(10) 0.0590(4) Uani 1 1 d . . .
C12 C 0.4524(4) 0.3374(4) 0.9897(3) 0.0471(11) Uani 1 1 d . . .
S13 S 0.57369(13) 0.29639(12) 0.99618(10) 0.0611(4) Uani 1 1 d . . .
N14 N 0.4184(4) 0.3833(3) 1.0797(3) 0.0481(10) Uani 1 1 d . . .
S41 S 0.47178(13) 0.19751(14) 0.57794(11) 0.0671(4) Uani 1 1 d . . .
C42 C 0.6218(4) 0.2646(4) 0.6073(4) 0.0484(12) Uani 1 1 d . . .
S43 S 0.70434(13) 0.28164(12) 0.72896(10) 0.0628(4) Uani 1 1 d . . .
N44 N 0.6756(4) 0.3044(3) 0.5382(3) 0.0521(10) Uani 1 1 d . . .
C21 C 0.3192(5) 0.4229(4) 1.0765(4) 0.0621(15) Uani 1 1 d . . .
H21A H 0.3091 0.4428 1.0133 0.075 Uiso 1 1 calc R . .
H21B H 0.3385 0.4953 1.1401 0.075 Uiso 1 1 calc R . .
C22 C 0.2033(5) 0.3334(4) 1.0728(4) 0.0563(13) Uani 1 1 d . . .
C23 C 0.1492(6) 0.2218(5) 0.9909(5) 0.0754(18) Uani 1 1 d . . .
H23 H 0.1857 0.1973 0.9359 0.090 Uiso 1 1 calc R . .
C24 C 0.0412(6) 0.1461(6) 0.9899(5) 0.086(2) Uani 1 1 d . . .
H24 H 0.0032 0.0709 0.9348 0.104 Uiso 1 1 calc R . .
C25 C -0.0077(6) 0.1871(7) 1.0746(6) 0.092(2) Uani 1 1 d . . .
H25 H -0.0809 0.1370 1.0741 0.111 Uiso 1 1 calc R . .
N26 N 0.0417(5) 0.2922(5) 1.1563(4) 0.0903(17) Uani 1 1 d . . .
C27 C 0.1439(6) 0.3617(5) 1.1526(5) 0.0766(18) Uani 1 1 d . . .
H27 H 0.1794 0.4365 1.2086 0.092 Uiso 1 1 calc R . .
C31 C 0.4849(5) 0.4119(5) 1.1897(4) 0.0639(15) Uani 1 1 d . . .
H31A H 0.5190 0.4979 1.2278 0.077 Uiso 1 1 calc R . .
H31B H 0.5490 0.3829 1.1843 0.077 Uiso 1 1 calc R . .
C32 C 0.4114(5) 0.3591(4) 1.2542(4) 0.0604(14) Uani 1 1 d . . .
C33 C 0.3896(6) 0.4189(5) 1.3473(4) 0.0743(17) Uani 1 1 d . . .
H33 H 0.4179 0.5017 1.3815 0.089 Uiso 1 1 calc R . .
N34 N 0.3201(5) 0.3422(5) 1.3853(4) 0.0850(16) Uani 1 1 d . . .
H34 H 0.2951 0.3622 1.4430 0.102 Uiso 1 1 calc R . .
C35 C 0.2972(6) 0.2257(6) 1.3141(5) 0.0735(17) Uani 1 1 d . . .
C36 C 0.2378(6) 0.1214(7) 1.3226(6) 0.093(2) Uani 1 1 d . . .
H36 H 0.2032 0.1196 1.3800 0.112 Uiso 1 1 calc R . .
C37 C 0.2314(7) 0.0172(8) 1.2409(7) 0.111(3) Uani 1 1 d . . .
H37 H 0.1904 -0.0565 1.2425 0.133 Uiso 1 1 calc R . .
C38 C 0.2867(7) 0.0224(6) 1.1553(6) 0.100(2) Uani 1 1 d . . .
H38 H 0.2815 -0.0479 1.1012 0.120 Uiso 1 1 calc R . .
C39 C 0.3472(5) 0.1289(5) 1.1515(5) 0.0741(16) Uani 1 1 d . . .
H39 H 0.3837 0.1314 1.0954 0.089 Uiso 1 1 calc R . .
C40 C 0.3546(5) 0.2343(5) 1.2314(4) 0.0587(13) Uani 1 1 d . . .
C51 C 0.6087(5) 0.2964(4) 0.4361(4) 0.0568(13) Uani 1 1 d . . .
H51A H 0.6425 0.3711 0.4272 0.068 Uiso 1 1 calc R . .
H51B H 0.5283 0.2857 0.4407 0.068 Uiso 1 1 calc R . .
C52 C 0.6075(5) 0.1955(4) 0.3375(4) 0.0495(12) Uani 1 1 d . . .
C53 C 0.6505(5) 0.2194(4) 0.2531(4) 0.0586(13) Uani 1 1 d . . .
H53 H 0.6790 0.2973 0.2566 0.070 Uiso 1 1 calc R . .
C54 C 0.6505(5) 0.1268(5) 0.1645(4) 0.0653(15) Uani 1 1 d . . .
H54 H 0.6777 0.1415 0.1071 0.078 Uiso 1 1 calc R . .
C55 C 0.6098(5) 0.0124(4) 0.1615(4) 0.0641(15) Uani 1 1 d . . .
H55 H 0.6135 -0.0491 0.1030 0.077 Uiso 1 1 calc R . .
N56 N 0.5652(4) -0.0133(3) 0.2397(3) 0.0538(10) Uani 1 1 d . . .
C57 C 0.5651(4) 0.0770(4) 0.3266(4) 0.0506(12) Uani 1 1 d . . .
H57 H 0.5353 0.0593 0.3818 0.061 Uiso 1 1 calc R . .
C61 C 0.8043(5) 0.3681(5) 0.5631(4) 0.0700(17) Uani 1 1 d . . .
H61A H 0.8403 0.3710 0.6326 0.084 Uiso 1 1 calc R . .
H61B H 0.8199 0.4495 0.5692 0.084 Uiso 1 1 calc R . .
C62 C 0.8592(5) 0.3110(5) 0.4795(4) 0.0662(15) Uani 1 1 d . . .
C63 C 0.9108(6) 0.3583(6) 0.4124(4) 0.083(2) Uani 1 1 d . . .
H63 H 0.9200 0.4341 0.4142 0.100 Uiso 1 1 calc R . .
N64 N 0.9468(4) 0.2805(5) 0.3427(4) 0.0894(18) Uani 1 1 d . . .
H64 H 0.9825 0.2932 0.2943 0.107 Uiso 1 1 calc R . .
C65 C 0.9166(6) 0.1766(7) 0.3624(5) 0.0826(19) Uani 1 1 d . . .
C66 C 0.9264(7) 0.0669(8) 0.3086(6) 0.103(2) Uani 1 1 d . . .
H66 H 0.9622 0.0565 0.2510 0.123 Uiso 1 1 calc R . .
C67 C 0.8833(9) -0.0240(8) 0.3412(7) 0.126(3) Uani 1 1 d . . .
H67 H 0.8912 -0.0967 0.3075 0.151 Uiso 1 1 calc RD . .
C68 C 0.8259(7) -0.0075(7) 0.4275(6) 0.103(2) Uani 1 1 d . . .
H68 H 0.7944 -0.0709 0.4483 0.124 Uiso 1 1 calc R . .
C69 C 0.8160(6) 0.0988(6) 0.4804(5) 0.0819(18) Uani 1 1 d . . .
H69 H 0.7805 0.1080 0.5382 0.098 Uiso 1 1 calc R . .
C70 C 0.8588(5) 0.1945(6) 0.4484(4) 0.0691(15) Uani 1 1 d . . .
C1 C 0.8384(13) 0.6533(14) 0.3920(11) 0.193(5) Uani 1 1 d . . .
H1 H 0.8673 0.7342 0.4355 0.232 Uiso 1 1 calc R . .
C2 C 0.8489(11) 0.4964(8) 0.2146(11) 0.258(9) Uani 1 1 d . . .
H2A H 0.8832 0.4532 0.2467 0.386 Uiso 1 1 calc R . .
H2B H 0.8784 0.4994 0.1524 0.386 Uiso 1 1 calc R . .
H2C H 0.7650 0.4568 0.1927 0.386 Uiso 1 1 calc R . .
N3 N 0.8793(8) 0.6157(12) 0.2924(8) 0.177(4) Uani 1 1 d U . .
O4 O 0.7715(8) 0.5874(9) 0.4201(6) 0.203(4) Uani 1 1 d . . .
C5 C 0.9652(10) 0.7131(11) 0.2635(11) 0.207(6) Uani 1 1 d . . .
H5A H 1.0367 0.7551 0.3198 0.311 Uiso 1 1 calc R . .
H5B H 0.9292 0.7682 0.2568 0.311 Uiso 1 1 calc RD . .
H5C H 0.9825 0.6759 0.1961 0.311 Uiso 1 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 N56 2.279(4) 2_656 ?
Cd1 S11 2.5701(14) . ?
Cd1 S43 2.5891(14) . ?
Cd1 S41 2.6354(14) . ?
Cd1 S13 2.6895(14) . ?
S11 C12 1.722(5) . ?
C12 N14 1.341(5) . ?
C12 S13 1.729(5) . ?
N14 C21 1.458(7) . ?
N14 C31 1.472(6) . ?
S41 C42 1.714(5) . ?
C42 N44 1.348(5) . ?
C42 S43 1.730(5) . ?
N44 C51 1.471(6) . ?
N44 C61 1.480(7) . ?
C21 C22 1.514(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.378(7) . ?
C22 C27 1.386(6) . ?
C23 C24 1.380(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(8) . ?
C24 H24 0.9300 . ?
C25 N26 1.323(8) . ?
C25 H25 0.9300 . ?
N26 C27 1.318(7) . ?
C27 H27 0.9300 . ?
C31 C32 1.494(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.345(7) . ?
C32 C40 1.437(7) . ?
C33 N34 1.370(7) . ?
C33 H33 0.9300 . ?
N34 C35 1.396(8) . ?
N34 H34 0.8600 . ?
C35 C36 1.359(9) . ?
C35 C40 1.406(7) . ?
C36 C37 1.393(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.419(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.356(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.388(7) . ?
C39 H39 0.9300 . ?
C51 C52 1.512(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C57 1.390(6) . ?
C52 C53 1.394(6) . ?
C53 C54 1.376(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.377(7) . ?
C54 H54 0.9300 . ?
C55 N56 1.332(5) . ?
C55 H55 0.9300 . ?
N56 C57 1.347(5) . ?
N56 Cd1 2.279(4) 2_656 ?
C57 H57 0.9300 . ?
C61 C62 1.484(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.360(7) . ?
C62 C70 1.404(8) . ?
C63 N64 1.351(7) . ?
C63 H63 0.9300 . ?
N64 C65 1.386(9) . ?
N64 H64 0.8600 . ?
C65 C66 1.399(9) . ?
C65 C70 1.424(7) . ?
C66 C67 1.355(11) . ?
C66 H66 0.9300 . ?
C67 C68 1.424(10) . ?
C67 H67 0.9300 . ?
C68 C69 1.360(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.401(8) . ?
C69 H69 0.9300 . ?
C1 O4 1.178(14) . ?
C1 N3 1.475(13) . ?
C1 H1 0.9300 . ?
C2 N3 1.438(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N3 C5 1.559(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N56 Cd1 S11 109.34(10) 2_656 . ?
N56 Cd1 S43 117.07(11) 2_656 . ?
S11 Cd1 S43 133.29(5) . . ?
N56 Cd1 S41 104.57(10) 2_656 . ?
S11 Cd1 S41 104.85(5) . . ?
S43 Cd1 S41 69.05(5) . . ?
N56 Cd1 S13 94.77(10) 2_656 . ?
S11 Cd1 S13 68.58(5) . . ?
S43 Cd1 S13 101.59(5) . . ?
S41 Cd1 S13 160.65(5) . . ?
C12 S11 Cd1 88.36(16) . . ?
N14 C12 S11 120.8(4) . . ?
N14 C12 S13 120.8(4) . . ?
S11 C12 S13 118.4(2) . . ?
C12 S13 Cd1 84.42(15) . . ?
C12 N14 C21 121.6(4) . . ?
C12 N14 C31 123.6(4) . . ?
C21 N14 C31 114.4(4) . . ?
C42 S41 Cd1 85.27(16) . . ?
N44 C42 S41 121.4(4) . . ?
N44 C42 S43 120.0(4) . . ?
S41 C42 S43 118.6(2) . . ?
C42 S43 Cd1 86.43(16) . . ?
C42 N44 C51 121.8(4) . . ?
C42 N44 C61 123.0(4) . . ?
C51 N44 C61 115.0(4) . . ?
N14 C21 C22 115.2(4) . . ?
N14 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
N14 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C27 115.9(5) . . ?
C23 C22 C21 123.4(4) . . ?
C27 C22 C21 120.7(5) . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 117.0(6) . . ?
C23 C24 H24 121.5 . . ?
C25 C24 H24 121.5 . . ?
N26 C25 C24 124.9(6) . . ?
N26 C25 H25 117.6 . . ?
C24 C25 H25 117.6 . . ?
C27 N26 C25 115.7(5) . . ?
N26 C27 C22 125.9(6) . . ?
N26 C27 H27 117.0 . . ?
C22 C27 H27 117.0 . . ?
N14 C31 C32 113.2(4) . . ?
N14 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N14 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C40 106.6(4) . . ?
C33 C32 C31 126.7(5) . . ?
C40 C32 C31 126.6(4) . . ?
C32 C33 N34 111.2(5) . . ?
C32 C33 H33 124.4 . . ?
N34 C33 H33 124.4 . . ?
C33 N34 C35 108.0(4) . . ?
C33 N34 H34 126.0 . . ?
C35 N34 H34 126.0 . . ?
C36 C35 N34 128.6(6) . . ?
C36 C35 C40 124.3(7) . . ?
N34 C35 C40 107.0(5) . . ?
C35 C36 C37 116.5(7) . . ?
C35 C36 H36 121.8 . . ?
C37 C36 H36 121.8 . . ?
C36 C37 C38 120.6(7) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 120.7(7) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.1(6) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 117.8(5) . . ?
C39 C40 C32 135.0(5) . . ?
C35 C40 C32 107.2(5) . . ?
N44 C51 C52 113.5(4) . . ?
N44 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
N44 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C57 C52 C53 117.3(4) . . ?
C57 C52 C51 122.6(4) . . ?
C53 C52 C51 120.1(4) . . ?
C54 C53 C52 119.5(4) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 119.4(4) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
N56 C55 C54 122.3(4) . . ?
N56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C55 N56 C57 118.4(4) . . ?
C55 N56 Cd1 118.7(3) . 2_656 ?
C57 N56 Cd1 122.9(3) . 2_656 ?
N56 C57 C52 123.0(4) . . ?
N56 C57 H57 118.5 . . ?
C52 C57 H57 118.5 . . ?
N44 C61 C62 113.0(4) . . ?
N44 C61 H61A 109.0 . . ?
C62 C61 H61A 109.0 . . ?
N44 C61 H61B 109.0 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C63 C62 C70 107.0(5) . . ?
C63 C62 C61 126.3(6) . . ?
C70 C62 C61 126.6(5) . . ?
N64 C63 C62 110.9(6) . . ?
N64 C63 H63 124.5 . . ?
C62 C63 H63 124.5 . . ?
C63 N64 C65 108.4(5) . . ?
C63 N64 H64 125.8 . . ?
C65 N64 H64 125.8 . . ?
N64 C65 C66 131.2(6) . . ?
N64 C65 C70 106.7(6) . . ?
C66 C65 C70 121.9(7) . . ?
C67 C66 C65 119.4(7) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C66 C67 C68 119.5(8) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C69 C68 C67 121.6(8) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C68 C69 C70 120.5(6) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C69 C70 C62 135.8(5) . . ?
C69 C70 C65 117.1(6) . . ?
C62 C70 C65 107.0(6) . . ?
O4 C1 N3 124.3(14) . . ?
O4 C1 H1 117.9 . . ?
N3 C1 H1 117.9 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C2 N3 C1 127.7(12) . . ?
C2 N3 C5 113.6(10) . . ?
C1 N3 C5 118.8(12) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
N34 H34 O4 0.86 2.10 2.958(8) 177.6 2_667
N64 H64 N26 0.86 2.08 2.923(6) 168.4 1_654

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 971527'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H84 Cd3 N6 O6 S12'
_chemical_formula_weight         1995.49

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.2619(10)
_cell_length_b                   14.0531(16)
_cell_length_c                   14.1351(12)
_cell_angle_alpha                111.871(9)
_cell_angle_beta                 101.167(7)
_cell_angle_gamma                97.391(8)
_cell_volume                     2163.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16561
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1014
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            16561
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9453
_reflns_number_gt                5450
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1033P)²+0.0000P] where P=(Fo²+2Fc²)/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         9453
_refine_ls_number_parameters     483
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1869
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.5000 0.5000 0.05162(19) Uani 1 2 d S . .
Cd2 Cd -0.00202(4) 0.73685(4) 0.74696(3) 0.04988(17) Uani 1 1 d . . .
S11 S -0.00783(12) 0.53177(12) 0.71421(11) 0.0432(3) Uani 1 1 d . . .
S13 S 0.18694(14) 0.71492(13) 0.83799(13) 0.0594(4) Uani 1 1 d . . .
S41 S -0.20206(14) 0.75578(13) 0.76122(13) 0.0584(4) Uani 1 1 d . . .
S43 S -0.00744(15) 0.93826(13) 0.83309(13) 0.0596(4) Uani 1 1 d . . .
S71 S -0.20364(12) 0.53108(11) 0.45750(12) 0.0454(3) Uani 1 1 d . . .
S73 S 0.00395(11) 0.70464(10) 0.55228(10) 0.0374(3) Uani 1 1 d . . .
C12 C 0.1306(5) 0.5837(5) 0.7939(4) 0.0432(13) Uani 1 1 d . A .
C21 C 0.1476(6) 0.4082(5) 0.7860(5) 0.0569(16) Uani 1 1 d . A .
H21A H 0.2023 0.3720 0.7546 0.068 Uiso 1 1 calc R . .
H21B H 0.0769 0.3868 0.7313 0.068 Uiso 1 1 calc R . .
C22 C 0.1273(8) 0.3756(6) 0.8701(6) 0.080(2) Uani 1 1 d . . .
O23 O 0.1918(7) 0.3291(7) 0.9141(6) 0.109(4) Uani 0.37(4) 1 d P A 1
C23 C 0.1918(7) 0.3291(7) 0.9141(6) 0.109(4) Uani 0.63(4) 1 d P A 2
H23 H 0.2554 0.3060 0.8954 0.130 Uiso 0.63(4) 1 calc PR A 2
C24 C 0.1472(13) 0.3206(9) 0.9952(8) 0.133(5) Uani 1 1 d . . .
H24 H 0.1750 0.2888 1.0391 0.160 Uiso 1 1 calc R A 2
C25 C 0.0638(15) 0.3629(13) 0.9985(11) 0.176(7) Uani 1 1 d . A .
H25 H 0.0160 0.3642 1.0425 0.211 Uiso 1 1 calc R B 2
O26 O 0.0539(11) 0.4088(9) 0.9237(9) 0.191(6) Uani 0.63(4) 1 d P A 1
C26 C 0.0539(11) 0.4088(9) 0.9237(9) 0.191(6) Uani 0.37(4) 1 d P A 2
H26 H 0.0059 0.4527 0.9149 0.229 Uiso 0.37(4) 1 calc PR A 2
C31 C 0.3040(5) 0.5636(5) 0.9017(4) 0.0589(17) Uani 1 1 d . A .
H31A H 0.3038 0.5365 0.9556 0.071 Uiso 1 1 calc R . .
H31B H 0.3164 0.6395 0.9361 0.071 Uiso 1 1 calc R . .
C32 C 0.4022(5) 0.5359(5) 0.8540(5) 0.0560(16) Uani 1 1 d . . .
C33 C 0.4525(6) 0.4561(6) 0.8634(5) 0.0691(19) Uani 1 1 d . . .
H33 H 0.4246 0.4174 0.8979 0.083 Uiso 1 1 calc R . .
C34 C 0.5448(6) 0.4332(6) 0.8214(6) 0.072(2) Uani 1 1 d . . .
H34 H 0.5768 0.3784 0.8268 0.086 Uiso 1 1 calc R . .
C35 C 0.5889(6) 0.4913(6) 0.7720(6) 0.073(2) Uani 1 1 d . . .
C36 C 0.5381(6) 0.5685(6) 0.7624(7) 0.079(2) Uani 1 1 d . . .
H36 H 0.5666 0.6075 0.7284 0.095 Uiso 1 1 calc R . .
C37 C 0.4451(6) 0.5912(5) 0.8015(6) 0.0673(19) Uani 1 1 d . . .
H37 H 0.4114 0.6439 0.7925 0.081 Uiso 1 1 calc R . .
C38 C 0.6887(6) 0.4663(7) 0.7251(8) 0.102(3) Uani 1 1 d . . .
H38A H 0.7579 0.5135 0.7735 0.153 Uiso 1 1 calc R . .
H38B H 0.6772 0.4742 0.6596 0.153 Uiso 1 1 calc R . .
H38C H 0.6939 0.3952 0.7126 0.153 Uiso 1 1 calc R . .
C42 C -0.1479(6) 0.8887(5) 0.8159(4) 0.0531(15) Uani 1 1 d . . .
C51 C -0.1785(7) 1.0678(6) 0.8974(6) 0.088(2) Uani 1 1 d . . .
H51A H -0.2136 1.0950 0.9550 0.105 Uiso 1 1 calc R C 1
H51B H -0.0968 1.0839 0.9278 0.105 Uiso 1 1 calc R C 1
C52A C -0.2010(13) 1.1195(13) 0.8313(12) 0.085(2) Uiso 0.549(12) 1 d PG D 1
O53A O -0.2513(14) 1.0742(11) 0.7206(12) 0.214(9) Uiso 0.549(12) 1 d PG D 1
C54A C -0.2526(16) 1.1570(16) 0.6861(11) 0.137(8) Uiso 0.549(12) 1 d PG D 1
H54A H -0.2809 1.1493 0.6171 0.164 Uiso 0.549(12) 1 calc PR D 1
C55A C -0.2032(17) 1.2534(12) 0.7754(16) 0.224(15) Uiso 0.549(12) 1 d PG D 1
H55A H -0.1934 1.3200 0.7752 0.269 Uiso 0.549(12) 1 calc PR D 1
C56A C -0.1713(15) 1.2303(12) 0.8652(11) 0.166(10) Uiso 0.549(12) 1 d PG D 1
H56A H -0.1369 1.2791 0.9341 0.199 Uiso 0.549(12) 1 calc PR D 1
C52B C -0.2070(15) 1.1119(13) 0.8162(12) 0.085(2) Uiso 0.451(12) 1 d PG D 2
C53B C -0.3028(13) 1.1561(14) 0.7989(13) 0.126(9) Uiso 0.451(12) 1 d PG D 2
H53B H -0.3589 1.1622 0.8353 0.151 Uiso 0.451(12) 1 calc PR D 2
C54B C -0.2979(13) 1.1895(13) 0.7163(13) 0.102(7) Uiso 0.451(12) 1 d PG D 2
H54B H -0.3502 1.2213 0.6891 0.123 Uiso 0.451(12) 1 calc PR D 2
C55B C -0.1990(15) 1.1660(15) 0.6825(13) 0.165(13) Uiso 0.451(12) 1 d PG D 2
H55B H -0.1753 1.1796 0.6293 0.198 Uiso 0.451(12) 1 calc PR D 2
O56B O -0.1429(12) 1.1180(14) 0.7443(15) 0.178(9) Uiso 0.451(12) 1 d PG D 2
C61 C -0.3403(6) 0.9157(6) 0.8318(5) 0.079(2) Uani 1 1 d . . .
H61A H -0.3678 0.8494 0.7703 0.095 Uiso 1 1 calc R D .
H61B H -0.3817 0.9658 0.8185 0.095 Uiso 1 1 calc R . .
C62 C -0.3650(6) 0.9008(6) 0.9251(5) 0.0684(19) Uani 1 1 d . D .
C63 C -0.2839(8) 0.9132(10) 1.0100(7) 0.126(4) Uani 1 1 d . . .
H63 H -0.2081 0.9309 1.0104 0.151 Uiso 1 1 calc R D .
C64 C -0.3073(9) 0.9010(10) 1.0949(8) 0.133(4) Uani 1 1 d . D .
H64 H -0.2477 0.9134 1.1529 0.160 Uiso 1 1 calc R . .
C65 C -0.4141(9) 0.8717(7) 1.0972(8) 0.093(3) Uani 1 1 d . . .
C66 C -0.4983(8) 0.8609(7) 1.0145(9) 0.096(3) Uani 1 1 d . D .
H66 H -0.5738 0.8431 1.0152 0.116 Uiso 1 1 calc R . .
C67 C -0.4751(7) 0.8756(6) 0.9306(7) 0.083(2) Uani 1 1 d . . .
H67 H -0.5351 0.8684 0.8751 0.099 Uiso 1 1 calc R D .
C68 C -0.4421(11) 0.8552(10) 1.1931(10) 0.163(5) Uani 1 1 d . D .
H68A H -0.4700 0.7816 1.1735 0.244 Uiso 0.50 1 calc PR . .
H68B H -0.4992 0.8929 1.2146 0.244 Uiso 0.50 1 calc PR . .
H68C H -0.3744 0.8809 1.2505 0.244 Uiso 0.50 1 calc PR . .
H68D H -0.4257 0.9220 1.2522 0.244 Uiso 0.50 1 calc PR . .
H68E H -0.3965 0.8107 1.2111 0.244 Uiso 0.50 1 calc PR . .
H68F H -0.5213 0.8227 1.1752 0.244 Uiso 0.50 1 calc PR . .
C72 C -0.1442(4) 0.6616(4) 0.4982(3) 0.0345(11) Uani 1 1 d . E .
C81 C -0.1588(5) 0.8433(4) 0.5343(4) 0.0496(14) Uani 1 1 d . E .
H81A H -0.0867 0.8586 0.5856 0.059 Uiso 1 1 calc R . .
H81B H -0.2105 0.8784 0.5717 0.059 Uiso 1 1 calc R . .
C82 C -0.1407(7) 0.8865(5) 0.4557(5) 0.0656(19) Uani 1 1 d . . .
C83 C -0.1771(7) 0.9631(6) 0.4425(6) 0.097(3) Uani 0.62(4) 1 d P E 1
H83 H -0.2239 1.0012 0.4786 0.117 Uiso 0.62(4) 1 calc PR E 1
O83 O -0.1771(7) 0.9631(6) 0.4425(6) 0.097(3) Uani 0.38(4) 1 d P E 2
C84 C -0.1334(10) 0.9794(8) 0.3631(8) 0.105(3) Uani 1 1 d . . .
H84 H -0.1460 1.0307 0.3381 0.126 Uiso 1 1 calc R E 1
C85 C -0.0740(10) 0.9123(9) 0.3314(7) 0.108(3) Uani 1 1 d . E .
H85 H -0.0338 0.9065 0.2807 0.130 Uiso 1 1 calc R F 2
C86 C -0.0803(6) 0.8488(5) 0.3873(5) 0.092(3) Uani 0.38(4) 1 d PU E 2
H86 H -0.0480 0.7907 0.3782 0.111 Uiso 0.38(4) 1 calc PR E 2
O86 O -0.0803(6) 0.8488(5) 0.3873(5) 0.092(3) Uani 0.62(4) 1 d P E 1
C91 C -0.3249(5) 0.6952(5) 0.4206(5) 0.0522(15) Uani 1 1 d . E .
H91A H -0.3432 0.6193 0.3832 0.063 Uiso 1 1 calc R . .
H91B H -0.3313 0.7247 0.3683 0.063 Uiso 1 1 calc R . .
C92 C -0.4113(5) 0.7271(5) 0.4829(4) 0.0509(15) Uani 1 1 d . . .
C93 C -0.4593(6) 0.6621(6) 0.5239(6) 0.0652(18) Uani 1 1 d . . .
H93 H -0.4344 0.6009 0.5184 0.078 Uiso 1 1 calc R . .
C94 C -0.5452(6) 0.6889(7) 0.5736(6) 0.078(2) Uani 1 1 d . . .
H94 H -0.5773 0.6444 0.6006 0.094 Uiso 1 1 calc R . .
C95 C -0.5831(6) 0.7764(8) 0.5838(6) 0.078(2) Uani 1 1 d . . .
C96 C -0.5331(7) 0.8422(7) 0.5453(7) 0.087(2) Uani 1 1 d . . .
H96 H -0.5558 0.9050 0.5546 0.104 Uiso 1 1 calc R . .
C97 C -0.4508(6) 0.8170(6) 0.4937(6) 0.069(2) Uani 1 1 d . . .
H97 H -0.4208 0.8613 0.4654 0.083 Uiso 1 1 calc R . .
C98 C -0.6810(8) 0.8028(9) 0.6361(8) 0.128(4) Uani 1 1 d . . .
H98A H -0.7501 0.7876 0.5825 0.192 Uiso 1 1 calc R . .
H98B H -0.6627 0.8760 0.6827 0.192 Uiso 1 1 calc R . .
H98C H -0.6911 0.7612 0.6756 0.192 Uiso 1 1 calc R . .
N14 N 0.1903(4) 0.5219(4) 0.8240(3) 0.0465(11) Uani 1 1 d . . .
N44 N -0.2191(5) 0.9534(4) 0.8457(4) 0.0652(15) Uani 1 1 d . D .
N74 N -0.2057(4) 0.7293(3) 0.4861(3) 0.0374(10) Uani 1 1 d . . .


_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 S71 2.5850(14) . ?
Cd1 S71 2.5850(14) 2_566 ?
Cd1 S73 2.6807(14) . ?
Cd1 S73 2.6807(14) 2_566 ?
Cd1 S11 2.9143(13) . ?
Cd1 S11 2.9143(13) 2_566 ?
Cd2 S13 2.5384(17) . ?
Cd2 S41 2.5392(16) . ?
Cd2 S73 2.6345(13) . ?
Cd2 S43 2.6478(18) . ?
Cd2 S11 2.7323(15) . ?
S11 C12 1.736(6) . ?
S13 C12 1.707(6) . ?
S41 C42 1.713(6) . ?
S43 C42 1.708(7) . ?
S71 C72 1.713(5) . ?
S73 C72 1.756(5) . ?
C12 N14 1.338(7) . ?
C21 N14 1.467(8) . ?
C21 C22 1.475(8) . ?
C22 C23 1.297(10) . ?
C22 C26 1.308(10) . ?
C23 C24 1.398(12) . ?
C24 C25 1.247(16) . ?
C25 C26 1.425(13) . ?
C31 N14 1.487(7) . ?
C31 C32 1.515(9) . ?
C32 C33 1.383(9) . ?
C32 C37 1.381(9) . ?
C33 C34 1.396(9) . ?
C34 C35 1.379(10) . ?
C35 C36 1.354(10) . ?
C35 C38 1.521(10) . ?
C36 C37 1.384(10) . ?
C42 N44 1.351(8) . ?
C51 C52A 1.391(14) . ?
C51 N44 1.464(9) . ?
C51 C52B 1.502(15) . ?
C52A C56A 1.4200 . ?
C52A O53A 1.4200 . ?
O53A C54A 1.4200 . ?
C54A C55A 1.4200 . ?
C55A C56A 1.4200 . ?
C52B O56B 1.4200 . ?
C52B C53B 1.4200 . ?
C53B C54B 1.4200 . ?
C54B C55B 1.4200 . ?
C55B O56B 1.4200 . ?
C61 N44 1.462(9) . ?
C61 C62 1.490(10) . ?
C62 C63 1.340(10) . ?
C62 C67 1.375(10) . ?
C63 C64 1.351(12) . ?
C64 C65 1.331(12) . ?
C65 C66 1.348(12) . ?
C65 C68 1.550(13) . ?
C66 C67 1.352(12) . ?
C72 N74 1.327(6) . ?
C81 N74 1.469(7) . ?
C81 C82 1.488(8) . ?
C82 C83 1.279(9) . ?
C82 C86 1.326(9) . ?
C83 C84 1.412(11) . ?
C84 C85 1.268(13) . ?
C85 C86 1.399(10) . ?
C91 N74 1.479(7) . ?
C91 C92 1.512(8) . ?
C92 C93 1.381(8) . ?
C92 C97 1.376(8) . ?
C93 C94 1.391(10) . ?
C94 C95 1.339(11) . ?
C95 C96 1.372(10) . ?
C95 C98 1.542(10) . ?
C96 C97 1.364(9) . ?

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
S71 Cd1 S71 180 . 2_566 ?
S71 Cd1 S73 68.86(4) . . ?
S71 Cd1 S73 111.14(4) 2_566 . ?
S71 Cd1 S73 111.14(4) . 2_566 ?
S71 Cd1 S73 68.86(4) 2_566 2_566 ?
S73 Cd1 S73 180 . 2_566 ?
S71 Cd1 S11 91.33(4) . . ?
S71 Cd1 S11 88.67(4) 2_566 . ?
S73 Cd1 S11 88.77(4) . . ?
S73 Cd1 S11 91.23(4) 2_566 . ?
S71 Cd1 S11 88.67(4) . 2_566 ?
S71 Cd1 S11 91.33(4) 2_566 2_566 ?
S73 Cd1 S11 91.23(4) . 2_566 ?
S73 Cd1 S11 88.77(4) 2_566 2_566 ?
S11 Cd1 S11 180 . 2_566 ?
S13 Cd2 S41 144.79(6) . . ?
S13 Cd2 S73 107.19(5) . . ?
S41 Cd2 S73 107.42(5) . . ?
S13 Cd2 S43 107.78(6) . . ?
S41 Cd2 S43 69.95(5) . . ?
S73 Cd2 S43 103.37(5) . . ?
S13 Cd2 S11 68.54(5) . . ?
S41 Cd2 S11 102.89(5) . . ?
S73 Cd2 S11 93.73(4) . . ?
S43 Cd2 S11 162.74(5) . . ?
C12 S11 Cd2 82.6(2) . . ?
C12 S11 Cd1 107.25(16) . . ?
Cd2 S11 Cd1 85.33(4) . . ?
C12 S13 Cd2 89.4(2) . . ?
C42 S41 Cd2 86.3(2) . . ?
C42 S43 Cd2 82.9(2) . . ?
C72 S71 Cd1 88.22(18) . . ?
C72 S73 Cd2 95.43(14) . . ?
C72 S73 Cd1 84.35(17) . . ?
Cd2 S73 Cd1 92.17(4) . . ?
N14 C12 S13 120.7(4) . . ?
N14 C12 S11 119.9(4) . . ?
S13 C12 S11 119.4(3) . . ?
N14 C21 C22 113.2(5) . . ?
C23 C22 C26 110.7(7) . . ?
C23 C22 C21 125.5(8) . . ?
C26 C22 C21 122.6(8) . . ?
C22 C23 C24 106.7(9) . . ?
C25 C24 C23 108.4(10) . . ?
C24 C25 C26 108.5(10) . . ?
C22 C26 C25 104.7(9) . . ?
N14 C31 C32 114.1(5) . . ?
C33 C32 C37 118.2(6) . . ?
C33 C32 C31 121.1(6) . . ?
C37 C32 C31 120.6(6) . . ?
C32 C33 C34 120.5(7) . . ?
C35 C34 C33 120.6(7) . . ?
C36 C35 C34 118.3(7) . . ?
C36 C35 C38 120.7(7) . . ?
C34 C35 C38 120.9(7) . . ?
C35 C36 C37 122.1(7) . . ?
C32 C37 C36 120.2(7) . . ?
N44 C42 S41 118.4(5) . . ?
N44 C42 S43 120.8(5) . . ?
S41 C42 S43 120.8(4) . . ?
C52A C51 N44 114.6(9) . . ?
C52A C51 C52B 6.3(12) . . ?
N44 C51 C52B 108.4(8) . . ?
C51 C52A C56A 124.1(13) . . ?
C51 C52A O53A 127.8(13) . . ?
C56A C52A O53A 108.0 . . ?
C54A O53A C52A 108.0 . . ?
C55A C54A O53A 108.0 . . ?
C54A C55A C56A 108.0 . . ?
C52A C56A C55A 108.0 . . ?
O56B C52B C53B 108.0 . . ?
O56B C52B C51 126.4(12) . . ?
C53B C52B C51 125.6(12) . . ?
C54B C53B C52B 108.0 . . ?
C55B C54B C53B 108.0 . . ?
O56B C55B C54B 108.0 . . ?
C55B O56B C52B 108.0 . . ?
N44 C61 C62 113.1(6) . . ?
C63 C62 C67 115.1(8) . . ?
C63 C62 C61 123.5(7) . . ?
C67 C62 C61 121.3(7) . . ?
C62 C63 C64 123.1(10) . . ?
C65 C64 C63 121.2(10) . . ?
C64 C65 C66 117.5(9) . . ?
C64 C65 C68 121.8(10) . . ?
C66 C65 C68 120.6(10) . . ?
C65 C66 C67 121.2(9) . . ?
C66 C67 C62 121.7(8) . . ?
N74 C72 S71 122.1(4) . . ?
N74 C72 S73 119.6(4) . . ?
S71 C72 S73 118.3(3) . . ?
N74 C81 C82 113.0(5) . . ?
C83 C82 C86 109.2(6) . . ?
C83 C82 C81 127.7(7) . . ?
C86 C82 C81 123.0(7) . . ?
C82 C83 C84 107.5(8) . . ?
C85 C84 C83 108.5(8) . . ?
C84 C85 C86 106.9(8) . . ?
C82 C86 C85 107.7(8) . . ?
N74 C91 C92 114.0(5) . . ?
C93 C92 C97 118.0(6) . . ?
C93 C92 C91 120.3(6) . . ?
C97 C92 C91 121.5(5) . . ?
C92 C93 C94 119.4(7) . . ?
C95 C94 C93 122.3(7) . . ?
C94 C95 C96 118.1(7) . . ?
C94 C95 C98 121.3(8) . . ?
C96 C95 C98 120.6(9) . . ?
C95 C96 C97 121.1(8) . . ?
C92 C97 C96 121.0(7) . . ?
C12 N14 C21 123.0(5) . . ?
C12 N14 C31 122.6(5) . . ?
C21 N14 C31 114.4(5) . . ?
C42 N44 C51 121.8(6) . . ?
C42 N44 C61 123.3(6) . . ?
C51 N44 C61 114.9(6) . . ?
C72 N74 C81 122.2(4) . . ?
C72 N74 C91 122.4(5) . . ?
C81 N74 C91 115.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 971528'
