# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lpxue
_audit_block_doi                 10.5517/cc144nmk
_database_code_depnum_ccdc_archive 'CCDC 1047168'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H21 Cd N5 O8 S'
_chemical_formula_weight         567.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.331(2)
_cell_length_b                   13.446(3)
_cell_length_c                   16.673(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.858(9)
_cell_angle_gamma                90.00
_cell_volume                     2164.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7023
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7078
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_process_details   sadabs

_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_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13032
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.13
_reflns_number_total             3834
_reflns_number_gt                3434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0588P)²+8.8388P] 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         3834
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
C16 C 0.3118(6) 0.5529(5) 1.1433(4) 0.0463(14) Uani 1 1 d . . .
C15 C 0.2529(6) 0.4331(5) 1.2066(4) 0.0480(14) Uani 1 1 d . . .
H15 H 0.2348 0.3962 1.2486 0.058 Uiso 1 1 calc R . .
N2 N 0.3010(5) 0.5297(4) 1.2169(3) 0.0464(12) Uani 1 1 d . . .
Cd1 Cd 0.37268(4) 0.89355(3) 0.84863(3) 0.03417(16) Uani 1 1 d . . .
S1 S -0.09035(13) 0.94166(10) 0.87105(8) 0.0329(3) Uani 1 1 d . . .
O1 O 0.1883(5) 0.9519(4) 0.8729(4) 0.0666(14) Uani 1 1 d . . .
O2 O 0.2363(5) 1.1060(4) 0.9146(5) 0.095(2) Uani 1 1 d . . .
O3 O -0.4485(4) 1.0063(3) 0.8891(3) 0.0459(10) Uani 1 1 d . . .
O4 O -0.3810(4) 0.8702(3) 0.8421(3) 0.0536(11) Uani 1 1 d . . .
O5 O -0.0038(6) 1.2246(4) 0.9284(4) 0.0786(16) Uani 1 1 d . . .
O7 O 0.4696(5) 0.8527(4) 0.9976(3) 0.0612(12) Uani 1 1 d . . .
H1W H 0.5571 0.8475 1.0209 0.073 Uiso 1 1 d R . .
H2W H 0.4422 0.8917 1.0284 0.073 Uiso 1 1 d R . .
N1 N 0.3174(4) 0.7309(3) 0.8241(3) 0.0366(10) Uani 1 1 d . . .
N3 N 0.2272(5) 0.5849(3) 0.8329(3) 0.0347(10) Uani 1 1 d . . .
N4 N 0.2753(5) 0.4759(4) 1.0876(3) 0.0508(13) Uani 1 1 d . . .
N5 N -0.0251(9) 1.2712(6) 0.9798(6) 0.100(3) Uani 1 1 d . . .
C1 C 0.1603(5) 1.0342(5) 0.8932(4) 0.0386(12) Uani 1 1 d . . .
C2 C 0.0140(5) 1.0447(4) 0.8928(3) 0.0306(11) Uani 1 1 d . . .
C3 C -0.0563(5) 1.1231(4) 0.9091(3) 0.0332(11) Uani 1 1 d . . .
C4 C -0.1912(5) 1.1015(4) 0.9060(4) 0.0358(12) Uani 1 1 d . . .
H4 H -0.2501 1.1475 0.9169 0.043 Uiso 1 1 calc R . .
C5 C -0.2243(5) 1.0051(4) 0.8850(3) 0.0303(11) Uani 1 1 d . . .
C6 C -0.3599(5) 0.9558(4) 0.8709(3) 0.0365(12) Uani 1 1 d . . .
C7 C 0.4124(6) 0.6575(5) 0.8266(4) 0.0458(14) Uani 1 1 d . . .
H7 H 0.5000 0.6684 0.8245 0.055 Uiso 1 1 calc R . .
C8 C 0.3596(6) 0.5694(5) 0.8325(4) 0.0448(14) Uani 1 1 d . . .
H8 H 0.4033 0.5083 0.8358 0.054 Uiso 1 1 calc R . .
C9 C 0.2069(5) 0.6848(4) 0.8273(3) 0.0341(11) Uani 1 1 d . . .
C10 C 0.0757(6) 0.7317(5) 0.8242(5) 0.0566(18) Uani 1 1 d . . .
H10A H 0.0639 0.7225 0.8783 0.085 Uiso 1 1 calc R . .
H10B H -0.0004 0.7016 0.7794 0.085 Uiso 1 1 calc R . .
H10C H 0.0785 0.8016 0.8129 0.085 Uiso 1 1 calc R . .
C11 C 0.1342(6) 0.5094(4) 0.8446(4) 0.0403(13) Uani 1 1 d . . .
H11A H 0.1619 0.4447 0.8306 0.048 Uiso 1 1 calc R . .
H11B H 0.0409 0.5224 0.8051 0.048 Uiso 1 1 calc R . .
C12 C 0.1338(6) 0.5068(4) 0.9350(4) 0.0413(13) Uani 1 1 d . . .
H12A H 0.0625 0.4613 0.9374 0.050 Uiso 1 1 calc R . .
H12B H 0.1113 0.5725 0.9503 0.050 Uiso 1 1 calc R . .
C13 C 0.2725(7) 0.4744(6) 0.9997(4) 0.0580(18) Uani 1 1 d . . .
H13A H 0.2930 0.4076 0.9857 0.070 Uiso 1 1 calc R . .
H13B H 0.3444 0.5182 0.9953 0.070 Uiso 1 1 calc R . .
C14 C 0.2360(7) 0.4001(5) 1.1285(4) 0.0538(16) Uani 1 1 d . . .
H14 H 0.2037 0.3377 1.1061 0.065 Uiso 1 1 calc R . .
O8 O 0.7010(12) 0.8015(8) 0.6750(10) 0.231(7) Uani 1 1 d . . .
H3W H 0.7229 0.7409 0.6731 0.277 Uiso 1 1 d R . .
H4W H 0.6832 0.8097 0.7206 0.277 Uiso 1 1 d R . .
C17 C 0.3666(9) 0.6499(6) 1.1245(6) 0.075(2) Uani 1 1 d . . .
H17A H 0.3871 0.6929 1.1735 0.112 Uiso 1 1 calc R . .
H17B H 0.2983 0.6807 1.0758 0.112 Uiso 1 1 calc R . .
H17C H 0.4494 0.6383 1.1124 0.112 Uiso 1 1 calc R . .
O6 O 0.0420(12) 1.2636(6) 0.8770(6) 0.147(4) 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
C16 N2 1.309(8) . ?
C16 N4 1.351(8) . ?
C16 C17 1.498(10) . ?
C15 C14 1.327(9) . ?
C15 N2 1.380(8) . ?
C15 H15 0.9300 . ?
N2 Cd1 2.298(5) 4_576 ?
Cd1 O1 2.226(4) . ?
Cd1 N1 2.261(5) . ?
Cd1 N2 2.298(5) 4_575 ?
Cd1 O3 2.298(4) 1_655 ?
Cd1 O7 2.389(5) . ?
Cd1 O4 2.604(4) 1_655 ?
S1 C5 1.711(5) . ?
S1 C2 1.713(5) . ?
O1 C1 1.222(7) . ?
O2 C1 1.215(8) . ?
O3 C6 1.261(7) . ?
O3 Cd1 2.298(4) 1_455 ?
O4 C6 1.235(7) . ?
O4 Cd1 2.604(4) 1_455 ?
O5 N5 1.144(8) . ?
O5 O6 1.233(9) . ?
O5 C3 1.461(7) . ?
O7 H1W 0.8500 . ?
O7 H2W 0.8500 . ?
N1 C9 1.317(7) . ?
N1 C7 1.382(7) . ?
N3 C9 1.358(7) . ?
N3 C8 1.386(7) . ?
N3 C11 1.458(7) . ?
N4 C14 1.367(9) . ?
N4 C13 1.455(8) . ?
C1 C2 1.515(7) . ?
C2 C3 1.361(7) . ?
C3 C4 1.406(7) . ?
C4 C5 1.355(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.490(7) . ?
C7 C8 1.323(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.479(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.509(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.519(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9300 . ?
O8 H3W 0.8500 . ?
O8 H4W 0.8499 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
N2 C16 N4 111.4(6) . . ?
N2 C16 C17 124.5(6) . . ?
N4 C16 C17 123.9(6) . . ?
C14 C15 N2 110.6(6) . . ?
C14 C15 H15 124.7 . . ?
N2 C15 H15 124.7 . . ?
C16 N2 C15 104.8(5) . . ?
C16 N2 Cd1 133.1(5) . 4_576 ?
C15 N2 Cd1 121.4(4) . 4_576 ?
O1 Cd1 N1 101.31(17) . . ?
O1 Cd1 N2 90.6(2) . 4_575 ?
N1 Cd1 N2 106.68(18) . 4_575 ?
O1 Cd1 O3 111.41(16) . 1_655 ?
N1 Cd1 O3 144.74(15) . 1_655 ?
N2 Cd1 O3 86.33(16) 4_575 1_655 ?
O1 Cd1 O7 87.8(2) . . ?
N1 Cd1 O7 87.17(17) . . ?
N2 Cd1 O7 166.10(18) 4_575 . ?
O3 Cd1 O7 81.44(16) 1_655 . ?
O1 Cd1 O4 164.17(16) . 1_655 ?
N1 Cd1 O4 93.66(14) . 1_655 ?
N2 Cd1 O4 90.09(16) 4_575 1_655 ?
O3 Cd1 O4 52.86(14) 1_655 1_655 ?
O7 Cd1 O4 87.80(17) . 1_655 ?
C5 S1 C2 92.7(2) . . ?
C1 O1 Cd1 132.2(4) . . ?
C6 O3 Cd1 98.7(3) . 1_455 ?
C6 O4 Cd1 84.9(3) . 1_455 ?
N5 O5 O6 120.7(8) . . ?
N5 O5 C3 121.4(6) . . ?
O6 O5 C3 116.6(6) . . ?
Cd1 O7 H1W 118.5 . . ?
Cd1 O7 H2W 112.3 . . ?
H1W O7 H2W 107.7 . . ?
C9 N1 C7 106.2(5) . . ?
C9 N1 Cd1 128.0(4) . . ?
C7 N1 Cd1 123.7(4) . . ?
C9 N3 C8 106.1(5) . . ?
C9 N3 C11 127.2(5) . . ?
C8 N3 C11 126.5(5) . . ?
C16 N4 C14 106.7(5) . . ?
C16 N4 C13 127.1(6) . . ?
C14 N4 C13 126.2(6) . . ?
O2 C1 O1 127.5(5) . . ?
O2 C1 C2 117.8(5) . . ?
O1 C1 C2 114.7(5) . . ?
C3 C2 C1 132.3(5) . . ?
C3 C2 S1 109.2(4) . . ?
C1 C2 S1 118.5(4) . . ?
C2 C3 C4 115.1(5) . . ?
C2 C3 O5 125.8(5) . . ?
C4 C3 O5 119.1(5) . . ?
C5 C4 C3 111.3(5) . . ?
C5 C4 H4 124.3 . . ?
C3 C4 H4 124.3 . . ?
C4 C5 C6 127.1(5) . . ?
C4 C5 S1 111.7(4) . . ?
C6 C5 S1 121.1(4) . . ?
O4 C6 O3 123.5(5) . . ?
O4 C6 C5 120.1(5) . . ?
O3 C6 C5 116.3(5) . . ?
C8 C7 N1 109.5(5) . . ?
C8 C7 H7 125.2 . . ?
N1 C7 H7 125.2 . . ?
C7 C8 N3 107.5(5) . . ?
C7 C8 H8 126.3 . . ?
N3 C8 H8 126.3 . . ?
N1 C9 N3 110.7(5) . . ?
N1 C9 C10 126.5(5) . . ?
N3 C9 C10 122.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 112.7(4) . . ?
N3 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 112.2(5) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N4 C13 C12 112.7(5) . . ?
N4 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
N4 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 N4 106.4(6) . . ?
C15 C14 H14 126.8 . . ?
N4 C14 H14 126.8 . . ?
H3W O8 H4W 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
O7 H1W O2 0.85 2.11 2.918(7) 157.7 3_677
O7 H2W O3 0.85 1.93 2.740(6) 159.5 3_577
O8 H3W O2 0.85 2.46 3.202(14) 146.6 2_646
O8 H4W O4 0.85 2.48 3.319(15) 167.9 1_655

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.743
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.123
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_audit_block_doi                 10.5517/cc144nnl
_database_code_depnum_ccdc_archive 'CCDC 1047169'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H21 Cd N5 O7 S'
_chemical_formula_weight         563.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   6.941(2)
_cell_length_b                   24.440(8)
_cell_length_c                   13.040(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.867(13)
_cell_angle_gamma                90.00
_cell_volume                     2105.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1147
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      18.64

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_T_max  0.7884
_exptl_absorpt_process_details   sadabs

_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_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15637
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3918
_reflns_number_gt                2444
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0771P)²+14.1944P] 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         3918
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.2101
_refine_ls_wR_factor_gt          0.1871
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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
C1 C 0.8472(16) 0.8481(4) 0.7588(7) 0.027(2) Uani 1 1 d . . .
C2 C 0.7572(15) 0.8295(4) 0.6371(8) 0.031(2) Uani 1 1 d . . .
C3 C 0.7252(15) 0.8595(5) 0.5447(9) 0.035(2) Uani 1 1 d . . .
C4 C 0.6327(15) 0.8297(4) 0.4481(9) 0.034(3) Uani 1 1 d . . .
H4 H 0.5997 0.8445 0.3792 0.040 Uiso 1 1 calc R . .
C5 C 0.5992(15) 0.7771(4) 0.4701(8) 0.032(2) Uani 1 1 d . . .
C6 C 0.4995(16) 0.7328(5) 0.3969(9) 0.037(3) Uani 1 1 d . . .
C7 C 1.1538(17) 0.7861(5) 0.5544(10) 0.045(3) Uani 1 1 d . . .
H7 H 1.1493 0.7562 0.5976 0.054 Uiso 1 1 calc R . .
C8 C 1.1007(17) 0.7852(5) 0.4487(10) 0.045(3) Uani 1 1 d . . .
H8 H 1.0523 0.7553 0.4041 0.055 Uiso 1 1 calc R . .
C9 C 1.253(2) 0.9275(5) 0.5071(12) 0.056(4) Uani 1 1 d . . .
H9A H 1.1294 0.9479 0.4793 0.084 Uiso 1 1 calc R . .
H9B H 1.3381 0.9337 0.4627 0.084 Uiso 1 1 calc R . .
H9C H 1.3211 0.9391 0.5794 0.084 Uiso 1 1 calc R . .
C10 C 1.2049(17) 0.8687(5) 0.5068(9) 0.042(3) Uani 1 1 d . . .
C11 C 1.1103(19) 0.8540(6) 0.3060(9) 0.050(3) Uani 1 1 d . . .
H11A H 1.1259 0.8214 0.2668 0.060 Uiso 1 1 calc R . .
H11B H 1.2191 0.8789 0.3059 0.060 Uiso 1 1 calc R . .
C12 C 0.9112(18) 0.8807(5) 0.2470(9) 0.045(3) Uani 1 1 d . . .
H12A H 0.8848 0.9105 0.2900 0.054 Uiso 1 1 calc R . .
H12B H 0.8027 0.8542 0.2359 0.054 Uiso 1 1 calc R . .
C13 C 0.9162(19) 0.9029(5) 0.1372(9) 0.047(3) Uani 1 1 d . . .
H13A H 1.0219 0.9304 0.1497 0.056 Uiso 1 1 calc R . .
H13B H 0.9519 0.8732 0.0971 0.056 Uiso 1 1 calc R . .
C14 C 0.7199(18) 0.9279(5) 0.0693(9) 0.040(3) Uani 1 1 d . . .
H14A H 0.7372 0.9414 0.0027 0.048 Uiso 1 1 calc R . .
H14B H 0.6163 0.8997 0.0509 0.048 Uiso 1 1 calc R . .
C15 C 0.8749(18) 1.0457(5) 0.0847(10) 0.052(3) Uani 1 1 d . . .
H15A H 1.0072 1.0376 0.1327 0.078 Uiso 1 1 calc R . .
H15B H 0.8599 1.0846 0.0750 0.078 Uiso 1 1 calc R . .
H15C H 0.8585 1.0285 0.0163 0.078 Uiso 1 1 calc R . .
C16 C 0.7194(16) 1.0247(5) 0.1310(8) 0.035(3) Uani 1 1 d . . .
C17 C 0.4938(17) 1.0200(5) 0.2151(10) 0.046(3) Uani 1 1 d . . .
H17 H 0.4084 1.0294 0.2550 0.056 Uiso 1 1 calc R . .
C18 C 0.5064(16) 0.9686(5) 0.1744(9) 0.038(3) Uani 1 1 d . . .
H18 H 0.4321 0.9377 0.1800 0.046 Uiso 1 1 calc R . .
Cd1 Cd 1.34568(12) 0.85607(3) 0.77063(6) 0.0351(3) Uani 1 1 d . . .
N1 N 1.2193(14) 0.8397(4) 0.5931(8) 0.041(2) Uani 1 1 d . . .
N2 N 1.1320(14) 0.8388(4) 0.4164(8) 0.046(3) Uani 1 1 d . . .
N3 N 0.6518(14) 0.9727(4) 0.1236(7) 0.039(2) Uani 1 1 d . . .
N4 N 0.6259(13) 1.0555(4) 0.1884(7) 0.039(2) Uani 1 1 d . . .
N5 N 0.7766(15) 0.9168(4) 0.5451(9) 0.043(2) Uani 1 1 d . . .
O1 O 1.0263(10) 0.8409(3) 0.7976(6) 0.040(2) Uani 1 1 d . . .
O2 O 0.7125(10) 0.8633(3) 0.7940(6) 0.0358(18) Uani 1 1 d . . .
O3 O 0.4401(12) 0.7420(3) 0.2958(6) 0.047(2) Uani 1 1 d . . .
O4 O 0.4740(11) 0.6866(3) 0.4368(6) 0.0405(19) Uani 1 1 d . . .
O5 O 0.7345(15) 0.9400(4) 0.4573(8) 0.067(3) Uani 1 1 d . . .
O6 O 0.8582(14) 0.9389(4) 0.6310(7) 0.059(2) Uani 1 1 d . . .
O7 O 0.3797(15) 0.8369(4) 0.1433(8) 0.073(3) Uani 1 1 d . . .
H1W H 0.4062 0.8306 0.0850 0.087 Uiso 1 1 d R . .
H2W H 0.3975 0.8101 0.1868 0.087 Uiso 1 1 d R . .
S1 S 0.6793(4) 0.76417(11) 0.6074(2) 0.0359(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
C1 O1 1.203(12) . ?
C1 O2 1.219(12) . ?
C1 C2 1.584(13) . ?
C2 C3 1.370(15) . ?
C2 S1 1.691(11) . ?
C3 C4 1.425(15) . ?
C3 N5 1.445(14) . ?
C4 C5 1.354(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.467(15) . ?
C5 S1 1.734(10) . ?
C6 O3 1.275(13) . ?
C6 O4 1.278(13) . ?
C6 Cd1 2.738(11) 4_475 ?
C7 C8 1.313(16) . ?
C7 N1 1.426(15) . ?
C7 H7 0.9300 . ?
C8 N2 1.413(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.474(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N1 1.307(14) . ?
C10 N2 1.347(15) . ?
C11 N2 1.448(14) . ?
C11 C12 1.509(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.541(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.508(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N3 1.461(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.481(15) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N3 1.347(14) . ?
C16 N4 1.359(13) . ?
C17 C18 1.376(16) . ?
C17 N4 1.383(14) . ?
C17 H17 0.9300 . ?
C18 N3 1.369(13) . ?
C18 H18 0.9300 . ?
Cd1 N4 2.221(10) 3_776 ?
Cd1 N1 2.246(10) . ?
Cd1 O4 2.323(7) 4_676 ?
Cd1 O1 2.378(7) . ?
Cd1 O2 2.476(7) 1_655 ?
Cd1 O3 2.481(9) 4_676 ?
Cd1 C6 2.738(11) 4_676 ?
N4 Cd1 2.221(9) 3_776 ?
N5 O6 1.215(12) . ?
N5 O5 1.230(12) . ?
O2 Cd1 2.476(7) 1_455 ?
O3 Cd1 2.481(8) 4_475 ?
O4 Cd1 2.323(7) 4_475 ?
O7 H1W 0.8497 . ?
O7 H2W 0.8492 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 134.4(10) . . ?
O1 C1 C2 114.7(9) . . ?
O2 C1 C2 110.7(9) . . ?
C3 C2 C1 129.4(10) . . ?
C3 C2 S1 110.5(8) . . ?
C1 C2 S1 120.1(8) . . ?
C2 C3 C4 114.3(10) . . ?
C2 C3 N5 122.9(10) . . ?
C4 C3 N5 122.8(10) . . ?
C5 C4 C3 111.0(10) . . ?
C5 C4 H4 124.5 . . ?
C3 C4 H4 124.5 . . ?
C4 C5 C6 129.8(10) . . ?
C4 C5 S1 111.7(8) . . ?
C6 C5 S1 118.4(8) . . ?
O3 C6 O4 122.4(10) . . ?
O3 C6 C5 118.7(10) . . ?
O4 C6 C5 118.9(10) . . ?
O3 C6 Cd1 64.9(6) . 4_475 ?
O4 C6 Cd1 57.8(5) . 4_475 ?
C5 C6 Cd1 174.3(8) . 4_475 ?
C8 C7 N1 110.1(11) . . ?
C8 C7 H7 125.0 . . ?
N1 C7 H7 125.0 . . ?
C7 C8 N2 106.2(11) . . ?
C7 C8 H8 126.9 . . ?
N2 C8 H8 126.9 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 N2 111.7(11) . . ?
N1 C10 C9 124.7(12) . . ?
N2 C10 C9 123.6(11) . . ?
N2 C11 C12 114.7(9) . . ?
N2 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N2 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 110.4(10) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 114.5(10) . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N3 C14 C13 112.8(9) . . ?
N3 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
N3 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 N4 110.3(10) . . ?
N3 C16 C15 125.4(10) . . ?
N4 C16 C15 124.3(10) . . ?
C18 C17 N4 110.4(10) . . ?
C18 C17 H17 124.8 . . ?
N4 C17 H17 124.8 . . ?
N3 C18 C17 105.3(10) . . ?
N3 C18 H18 127.3 . . ?
C17 C18 H18 127.3 . . ?
N4 Cd1 N1 113.5(3) 3_776 . ?
N4 Cd1 O4 103.5(3) 3_776 4_676 ?
N1 Cd1 O4 143.0(3) . 4_676 ?
N4 Cd1 O1 97.7(3) 3_776 . ?
N1 Cd1 O1 92.2(3) . . ?
O4 Cd1 O1 84.3(3) 4_676 . ?
N4 Cd1 O2 83.6(3) 3_776 1_655 ?
N1 Cd1 O2 101.6(3) . 1_655 ?
O4 Cd1 O2 80.3(3) 4_676 1_655 ?
O1 Cd1 O2 164.4(3) . 1_655 ?
N4 Cd1 O3 155.3(3) 3_776 4_676 ?
N1 Cd1 O3 88.1(3) . 4_676 ?
O4 Cd1 O3 55.4(3) 4_676 4_676 ?
O1 Cd1 O3 92.9(3) . 4_676 ?
O2 Cd1 O3 80.4(3) 1_655 4_676 ?
N4 Cd1 C6 129.7(3) 3_776 4_676 ?
N1 Cd1 C6 115.8(3) . 4_676 ?
O4 Cd1 C6 27.7(3) 4_676 4_676 ?
O1 Cd1 C6 89.8(3) . 4_676 ?
O2 Cd1 C6 77.7(3) 1_655 4_676 ?
O3 Cd1 C6 27.7(3) 4_676 4_676 ?
C10 N1 C7 105.1(10) . . ?
C10 N1 Cd1 133.9(8) . . ?
C7 N1 Cd1 120.7(8) . . ?
C10 N2 C8 107.0(10) . . ?
C10 N2 C11 128.9(11) . . ?
C8 N2 C11 123.7(11) . . ?
C16 N3 C18 109.1(9) . . ?
C16 N3 C14 125.8(10) . . ?
C18 N3 C14 125.1(10) . . ?
C16 N4 C17 104.9(10) . . ?
C16 N4 Cd1 130.5(8) . 3_776 ?
C17 N4 Cd1 124.6(7) . 3_776 ?
O6 N5 O5 124.3(10) . . ?
O6 N5 C3 118.6(10) . . ?
O5 N5 C3 117.1(10) . . ?
C1 O1 Cd1 143.6(7) . . ?
C1 O2 Cd1 144.1(7) . 1_455 ?
C6 O3 Cd1 87.4(7) . 4_475 ?
C6 O4 Cd1 94.5(6) . 4_475 ?
H1W O7 H2W 115.5 . . ?
C2 S1 C5 92.5(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
O7 H2W O3 0.85 2.15 2.998(13) 179.4 .
O7 H1W S1 0.85 2.95 3.353(9) 111.3 4_575
O7 H1W O4 0.85 2.17 3.015(12) 179.2 4_575

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.440
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.166
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lpxue
_audit_block_doi                 10.5517/cc144npm
_database_code_depnum_ccdc_archive 'CCDC 1047170'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Cd N6 O9 S2'
_chemical_formula_weight         692.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.9864(4)
_cell_length_b                   15.9532(8)
_cell_length_c                   20.1727(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4630(10)
_cell_angle_gamma                90.00
_cell_volume                     2834.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8480
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.52

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7451
_exptl_absorpt_correction_T_max  0.8438
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18454
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5270
_reflns_number_gt                4568
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0320P)²+1.3961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5270
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
C6 C 0.1726(3) 0.0683(2) 0.35900(16) 0.0601(7) Uani 1 1 d . . .
O4 O 0.2793(3) 0.11683(18) 0.36680(15) 0.0975(9) Uani 1 1 d . . .
O3 O 0.1582(3) 0.00908(17) 0.31866(14) 0.0855(7) Uani 1 1 d . . .
N3 N 1.3168(2) 0.33515(13) 0.19171(11) 0.0448(5) Uani 1 1 d . . .
N4 N 1.4823(2) 0.43634(13) 0.19479(11) 0.0423(5) Uani 1 1 d . . .
C19 C 1.3944(2) 0.39565(16) 0.22967(13) 0.0423(5) Uani 1 1 d . . .
C22 C 1.3551(3) 0.33766(19) 0.12955(15) 0.0551(7) Uani 1 1 d . . .
H22 H 1.3179 0.3032 0.0928 0.066 Uiso 1 1 calc R . .
C21 C 1.4572(3) 0.39977(18) 0.13208(14) 0.0507(6) Uani 1 1 d . . .
H21 H 1.5037 0.4155 0.0967 0.061 Uiso 1 1 calc R . .
C20 C 1.3834(4) 0.4145(2) 0.30030(15) 0.0700(9) Uani 1 1 d . . .
H20A H 1.3002 0.4522 0.3005 0.105 Uiso 1 1 calc R . .
H20B H 1.4761 0.4402 0.3232 0.105 Uiso 1 1 calc R . .
H20C H 1.3669 0.3635 0.3230 0.105 Uiso 1 1 calc R . .
Cd1 Cd 0.354271(18) 0.039162(11) 0.265518(9) 0.04137(7) Uani 1 1 d . . .
N1 N 0.5187(2) 0.14499(13) 0.26791(11) 0.0479(5) Uani 1 1 d . . .
N2 N 0.6813(2) 0.23974(14) 0.24849(12) 0.0490(5) Uani 1 1 d . . .
C17 C 1.0530(3) 0.31493(16) 0.20829(15) 0.0483(6) Uani 1 1 d . . .
H17A H 1.0131 0.3321 0.1621 0.058 Uiso 1 1 calc R . .
H17B H 1.0617 0.3645 0.2367 0.058 Uiso 1 1 calc R . .
C13 C 0.5907(3) 0.17635(16) 0.22311(14) 0.0455(6) Uani 1 1 d . . .
C12 C 0.6669(3) 0.2491(2) 0.31495(14) 0.0591(7) Uani 1 1 d . . .
H12 H 0.7166 0.2882 0.3458 0.071 Uiso 1 1 calc R . .
C15 C 0.7847(3) 0.28870(16) 0.21650(15) 0.0489(6) Uani 1 1 d . . .
H15A H 0.7872 0.3460 0.2329 0.059 Uiso 1 1 calc R . .
H15B H 0.7466 0.2898 0.1680 0.059 Uiso 1 1 calc R . .
C16 C 0.9440(3) 0.25368(16) 0.23061(16) 0.0518(7) Uani 1 1 d . . .
H16A H 0.9458 0.2011 0.2066 0.062 Uiso 1 1 calc R . .
H16B H 0.9758 0.2427 0.2786 0.062 Uiso 1 1 calc R . .
C11 C 0.5687(3) 0.19167(19) 0.32607(14) 0.0582(7) Uani 1 1 d . . .
H11 H 0.5376 0.1837 0.3669 0.070 Uiso 1 1 calc R . .
C1 C 0.1411(3) 0.00953(18) 0.15285(14) 0.0498(6) Uani 1 1 d . . .
C2 C 0.0000(3) -0.00479(17) 0.10209(13) 0.0461(6) Uani 1 1 d . . .
C3 C -0.0958(3) 0.05247(18) 0.06686(13) 0.0498(6) Uani 1 1 d . . .
H3 H -0.0829 0.1102 0.0706 0.060 Uiso 1 1 calc R . .
C4 C -0.2170(3) 0.0125(2) 0.02406(13) 0.0564(7) Uani 1 1 d . . .
C5 C -0.2150(4) -0.0719(2) 0.02702(15) 0.0693(9) Uani 1 1 d . . .
H5 H -0.2880 -0.1066 0.0017 0.083 Uiso 1 1 calc R . .
S1 S -0.06161(10) -0.10575(5) 0.08291(4) 0.0651(2) Uani 1 1 d . . .
O2 O 0.2181(2) -0.05245(12) 0.17641(11) 0.0619(5) Uani 1 1 d . . .
O1 O 0.1750(2) 0.08266(13) 0.17107(12) 0.0729(6) Uani 1 1 d . . .
C18 C 1.2082(3) 0.27659(17) 0.21260(17) 0.0568(7) Uani 1 1 d . . .
H18A H 1.2472 0.2588 0.2588 0.068 Uiso 1 1 calc R . .
H18B H 1.1991 0.2273 0.1840 0.068 Uiso 1 1 calc R . .
S2 S -0.10147(10) 0.01282(6) 0.38542(5) 0.0784(3) Uani 1 1 d . . .
C14 C 0.5722(4) 0.1467(2) 0.15174(15) 0.0708(9) Uani 1 1 d . . .
H14A H 0.6547 0.1100 0.1478 0.106 Uiso 1 1 calc R . .
H14B H 0.5723 0.1941 0.1223 0.106 Uiso 1 1 calc R . .
H14C H 0.4779 0.1171 0.1392 0.106 Uiso 1 1 calc R . .
C7 C 0.0496(3) 0.08039(18) 0.39836(14) 0.0501(6) Uani 1 1 d . . .
C8 C 0.0373(3) 0.13888(19) 0.44507(14) 0.0546(7) Uani 1 1 d . . .
H8 H 0.1084 0.1808 0.4593 0.065 Uiso 1 1 calc R . .
C9 C -0.0971(3) 0.12817(19) 0.46945(13) 0.0535(7) Uani 1 1 d . . .
C10 C -0.1822(4) 0.0631(2) 0.44275(18) 0.0716(9) Uani 1 1 d . . .
H10 H -0.2737 0.0478 0.4543 0.086 Uiso 1 1 calc R . .
N6 N -0.1398(4) 0.1823(2) 0.52058(14) 0.0786(8) Uani 1 1 d . . .
O8 O -0.0503(4) 0.23703(19) 0.54435(14) 0.1042(9) Uani 1 1 d . . .
O7 O -0.2620(4) 0.1699(2) 0.53617(17) 0.1261(12) Uani 1 1 d . . .
N5 N -0.3372(3) 0.0585(3) -0.02032(13) 0.0776(9) Uani 1 1 d . . .
O5 O -0.4333(3) 0.0184(2) -0.05849(12) 0.1056(10) Uani 1 1 d . . .
O6 O -0.3341(3) 0.1347(2) -0.01724(15) 0.1122(10) Uani 1 1 d . . .
O9 O 0.3746(3) 0.2433(2) 0.47148(17) 0.1225(11) Uani 1 1 d . . .
H1W H 0.3538 0.2180 0.4337 0.184 Uiso 1 1 d R . .
H2W H 0.4516 0.2751 0.4747 0.184 Uiso 1 1 d 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
C6 O4 1.218(4) . ?
C6 O3 1.236(4) . ?
C6 C7 1.497(4) . ?
O4 Cd1 2.591(3) . ?
O3 Cd1 2.288(2) . ?
N3 C19 1.339(3) . ?
N3 C22 1.365(3) . ?
N3 C18 1.472(3) . ?
N4 C19 1.327(3) . ?
N4 C21 1.371(3) . ?
N4 Cd1 2.241(2) 2_755 ?
C19 C20 1.479(4) . ?
C22 C21 1.345(4) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Cd1 N1 2.238(2) . ?
Cd1 N4 2.241(2) 2_745 ?
Cd1 O1 2.342(2) . ?
Cd1 O2 2.448(2) . ?
N1 C13 1.311(3) . ?
N1 C11 1.387(3) . ?
N2 C13 1.335(3) . ?
N2 C12 1.381(3) . ?
N2 C15 1.458(3) . ?
C17 C18 1.509(3) . ?
C17 C16 1.514(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C13 C14 1.493(4) . ?
C12 C11 1.322(4) . ?
C12 H12 0.9300 . ?
C15 C16 1.510(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C11 H11 0.9300 . ?
C1 O1 1.243(3) . ?
C1 O2 1.246(3) . ?
C1 C2 1.480(4) . ?
C2 C3 1.356(4) . ?
C2 S1 1.722(3) . ?
C3 C4 1.402(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.347(5) . ?
C4 N5 1.457(4) . ?
C5 S1 1.687(3) . ?
C5 H5 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
S2 C10 1.686(3) . ?
S2 C7 1.712(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C7 C8 1.346(4) . ?
C8 C9 1.402(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.337(4) . ?
C9 N6 1.454(4) . ?
C10 H10 0.9300 . ?
N6 O7 1.217(4) . ?
N6 O8 1.219(4) . ?
N5 O6 1.218(4) . ?
N5 O5 1.219(4) . ?
O9 H1W 0.8500 . ?
O9 H2W 0.8505 . ?

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
O4 C6 O3 123.2(3) . . ?
O4 C6 C7 119.6(3) . . ?
O3 C6 C7 117.1(3) . . ?
C6 O4 Cd1 85.1(2) . . ?
C6 O3 Cd1 99.1(2) . . ?
C19 N3 C22 107.9(2) . . ?
C19 N3 C18 126.4(2) . . ?
C22 N3 C18 125.7(2) . . ?
C19 N4 C21 106.0(2) . . ?
C19 N4 Cd1 125.84(17) . 2_755 ?
C21 N4 Cd1 128.09(17) . 2_755 ?
N4 C19 N3 110.3(2) . . ?
N4 C19 C20 124.9(2) . . ?
N3 C19 C20 124.8(2) . . ?
C21 C22 N3 106.4(2) . . ?
C21 C22 H22 126.8 . . ?
N3 C22 H22 126.8 . . ?
C22 C21 N4 109.5(2) . . ?
C22 C21 H21 125.2 . . ?
N4 C21 H21 125.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 Cd1 N4 99.29(7) . 2_745 ?
N1 Cd1 O3 135.62(8) . . ?
N4 Cd1 O3 100.96(9) 2_745 . ?
N1 Cd1 O1 97.96(8) . . ?
N4 Cd1 O1 143.46(8) 2_745 . ?
O3 Cd1 O1 88.52(9) . . ?
N1 Cd1 O2 134.27(8) . . ?
N4 Cd1 O2 91.25(7) 2_745 . ?
O3 Cd1 O2 84.25(8) . . ?
O1 Cd1 O2 54.33(7) . . ?
N1 Cd1 O4 84.05(8) . . ?
N4 Cd1 O4 108.85(9) 2_745 . ?
O3 Cd1 O4 52.08(8) . . ?
O1 Cd1 O4 104.78(9) . . ?
O2 Cd1 O4 133.98(7) . . ?
C13 N1 C11 104.9(2) . . ?
C13 N1 Cd1 133.42(19) . . ?
C11 N1 Cd1 121.65(17) . . ?
C13 N2 C12 106.7(2) . . ?
C13 N2 C15 129.0(2) . . ?
C12 N2 C15 124.2(2) . . ?
C18 C17 C16 111.5(2) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
N1 C13 N2 111.8(2) . . ?
N1 C13 C14 124.7(3) . . ?
N2 C13 C14 123.5(2) . . ?
C11 C12 N2 106.5(2) . . ?
C11 C12 H12 126.7 . . ?
N2 C12 H12 126.7 . . ?
N2 C15 C16 112.4(2) . . ?
N2 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 110.5(2) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C12 C11 N1 110.1(2) . . ?
C12 C11 H11 125.0 . . ?
N1 C11 H11 125.0 . . ?
O1 C1 O2 123.2(3) . . ?
O1 C1 C2 118.4(2) . . ?
O2 C1 C2 118.4(3) . . ?
C3 C2 C1 128.7(3) . . ?
C3 C2 S1 111.7(2) . . ?
C1 C2 S1 119.5(2) . . ?
C2 C3 C4 110.6(3) . . ?
C2 C3 H3 124.7 . . ?
C4 C3 H3 124.7 . . ?
C5 C4 C3 115.2(3) . . ?
C5 C4 N5 122.2(3) . . ?
C3 C4 N5 122.7(3) . . ?
C4 C5 S1 110.6(2) . . ?
C4 C5 H5 124.7 . . ?
S1 C5 H5 124.7 . . ?
C5 S1 C2 91.94(15) . . ?
C1 O2 Cd1 88.00(17) . . ?
C1 O1 Cd1 92.93(17) . . ?
N3 C18 C17 112.6(2) . . ?
N3 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N3 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C10 S2 C7 91.83(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C7 C6 129.3(3) . . ?
C8 C7 S2 111.7(2) . . ?
C6 C7 S2 119.0(2) . . ?
C7 C8 C9 110.9(3) . . ?
C7 C8 H8 124.5 . . ?
C9 C8 H8 124.5 . . ?
C10 C9 C8 114.7(3) . . ?
C10 C9 N6 122.4(3) . . ?
C8 C9 N6 122.9(3) . . ?
C9 C10 S2 110.8(2) . . ?
C9 C10 H10 124.6 . . ?
S2 C10 H10 124.6 . . ?
O7 N6 O8 125.0(3) . . ?
O7 N6 C9 117.8(3) . . ?
O8 N6 C9 117.3(3) . . ?
O6 N5 O5 124.2(3) . . ?
O6 N5 C4 117.7(3) . . ?
O5 N5 C4 118.0(4) . . ?
H1W O9 H2W 112.5 . . ?

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
O9 H2W O6 0.85 2.38 3.233(4) 179.4 4_666
O9 H1W O4 0.85 2.12 2.923(4) 156.3 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.051
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1405270'
_audit_update_record             
;
2015-06-07 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H21 Cd N5 O6 S'
_chemical_formula_weight         559.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   12.7557(5)
_cell_length_b                   15.4715(5)
_cell_length_c                   22.2958(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9060(10)
_cell_angle_gamma                90.00
_cell_volume                     4368.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4938
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7872
_exptl_absorpt_correction_T_max  0.8208
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13952
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.15
_reflns_number_total             3906
_reflns_number_gt                3393
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0240P)²+9.5501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3906
_refine_ls_number_parameters     318
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_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
O2 O 0.65141(18) 0.29617(15) 0.40763(10) 0.0437(6) Uani 1 1 d . . .
C6 C 0.3724(3) 0.58036(19) 0.41059(13) 0.0314(7) Uani 1 1 d . . .
C5 C 0.4073(2) 0.49095(18) 0.42781(13) 0.0289(7) Uani 1 1 d . . .
C4 C 0.3597(2) 0.43524(19) 0.46295(14) 0.0323(7) Uani 1 1 d . . .
H4 H 0.2952 0.4455 0.4771 0.039 Uiso 1 1 calc R . .
C3 C 0.4202(2) 0.35997(18) 0.47530(13) 0.0295(7) Uani 1 1 d . . .
C2 C 0.5125(2) 0.35753(17) 0.44984(12) 0.0258(6) Uani 1 1 d . . .
C1 C 0.6039(2) 0.29462(18) 0.45337(13) 0.0278(7) Uani 1 1 d . . .
C7 C 0.8105(4) 0.1781(2) 0.72432(17) 0.0619(12) Uani 1 1 d . . .
H7 H 0.8163 0.1273 0.7027 0.074 Uiso 1 1 calc R . .
C8 C 0.8617(4) 0.1947(2) 0.77907(18) 0.0692(14) Uani 1 1 d . . .
H8 H 0.9088 0.1583 0.8019 0.083 Uiso 1 1 calc R . .
N2 N 0.8313(3) 0.27528(18) 0.79496(12) 0.0447(7) Uani 1 1 d U A .
C9 C 0.7639(3) 0.3049(2) 0.74887(16) 0.0469(9) Uani 1 1 d U . .
C10A C 0.6877(11) 0.3728(9) 0.7525(7) 0.061(3) Uani 0.438(10) 1 d PU A 1
H10A H 0.6651 0.3744 0.7925 0.073 Uiso 0.438(10) 1 calc PR A 1
H10B H 0.6262 0.3631 0.7232 0.073 Uiso 0.438(10) 1 calc PR A 1
C11A C 0.7415(11) 0.4583(8) 0.7390(6) 0.091(4) Uani 0.438(10) 1 d PU A 1
H11A H 0.6927 0.5052 0.7412 0.137 Uiso 0.438(10) 1 calc PR A 1
H11B H 0.7631 0.4561 0.6993 0.137 Uiso 0.438(10) 1 calc PR A 1
H11C H 0.8022 0.4672 0.7683 0.137 Uiso 0.438(10) 1 calc PR A 1
C10B C 0.7267(8) 0.4009(6) 0.7461(5) 0.057(2) Uani 0.562(10) 1 d PU A 2
H10C H 0.7799 0.4367 0.7687 0.068 Uiso 0.562(10) 1 calc PR A 2
H10D H 0.7183 0.4204 0.7044 0.068 Uiso 0.562(10) 1 calc PR A 2
C11B C 0.6268(9) 0.4102(7) 0.7710(5) 0.110(4) Uani 0.562(10) 1 d PU A 2
H11D H 0.6049 0.4696 0.7685 0.165 Uiso 0.562(10) 1 calc PR A 2
H11E H 0.6356 0.3923 0.8126 0.165 Uiso 0.562(10) 1 calc PR A 2
H11F H 0.5741 0.3749 0.7485 0.165 Uiso 0.562(10) 1 calc PR A 2
C12 C 0.8749(3) 0.3229(2) 0.84914(15) 0.0476(9) Uani 1 1 d . . .
H12A H 0.8856 0.2835 0.8832 0.057 Uiso 1 1 calc R A .
H12B H 0.8249 0.3668 0.8583 0.057 Uiso 1 1 calc R . .
C13 C 0.6591(3) 0.0645(2) 0.54996(14) 0.0377(8) Uani 1 1 d . . .
H13 H 0.7098 0.0809 0.5254 0.045 Uiso 1 1 calc R . .
C14 C 0.6109(3) -0.0128(2) 0.54847(15) 0.0403(8) Uani 1 1 d . B .
H14 H 0.6217 -0.0590 0.5233 0.048 Uiso 1 1 calc R . .
C15 C 0.5518(3) 0.0690(2) 0.61779(14) 0.0389(8) Uani 1 1 d U A .
C16 C 0.4920(4) 0.0977(3) 0.6672(2) 0.0672(12) Uani 1 1 d U . .
H16A H 0.4330 0.0584 0.6683 0.081 Uiso 0.474(16) 1 calc PR B 1
H16B H 0.5376 0.0907 0.7049 0.081 Uiso 0.474(16) 1 calc PR B 1
H16C H 0.4805 0.0480 0.6921 0.081 Uiso 0.526(16) 1 d PR B 2
H16D H 0.5352 0.1385 0.6922 0.081 Uiso 0.526(16) 1 d PR B 2
C17A C 0.4514(14) 0.1836(8) 0.6656(6) 0.081(4) Uani 0.474(16) 1 d PU B 1
H17A H 0.4152 0.1932 0.7004 0.121 Uiso 0.474(16) 1 calc PR B 1
H17B H 0.4031 0.1915 0.6296 0.121 Uiso 0.474(16) 1 calc PR B 1
H17C H 0.5086 0.2240 0.6658 0.121 Uiso 0.474(16) 1 calc PR B 1
C17B C 0.3906(12) 0.1370(12) 0.6482(6) 0.102(4) Uani 0.526(16) 1 d PU B 2
H17D H 0.3577 0.1529 0.6831 0.153 Uiso 0.526(16) 1 calc PR B 2
H17E H 0.3464 0.0966 0.6242 0.153 Uiso 0.526(16) 1 calc PR B 2
H17F H 0.4003 0.1876 0.6246 0.153 Uiso 0.526(16) 1 calc PR B 2
C18 C 0.4743(3) -0.0824(2) 0.60530(16) 0.0466(9) Uani 1 1 d . B .
H18A H 0.4628 -0.1202 0.5704 0.056 Uiso 1 1 calc R . .
H18B H 0.4062 -0.0598 0.6129 0.056 Uiso 1 1 calc R . .
C19 C 0.5212(3) -0.1347(2) 0.65978(15) 0.0459(9) Uani 1 1 d . . .
H19A H 0.5319 -0.0970 0.6947 0.055 Uiso 1 1 calc R . .
H19B H 0.4712 -0.1791 0.6681 0.055 Uiso 1 1 calc R . .
Cd1 Cd 0.685686(18) 0.252839(13) 0.602591(10) 0.02993(8) Uani 1 1 d . . .
N1 N 0.3816(2) 0.29264(19) 0.51272(13) 0.0422(7) Uani 1 1 d . . .
N3 N 0.7488(2) 0.24674(18) 0.70512(12) 0.0441(7) Uani 1 1 d . A .
N4 N 0.6221(2) 0.11588(16) 0.59344(11) 0.0351(6) Uani 1 1 d . A .
N5 N 0.5424(2) -0.01020(16) 0.59157(12) 0.0364(6) Uani 1 1 d . . .
O3 O 0.43605(18) 0.63024(14) 0.38942(10) 0.0389(5) Uani 1 1 d . . .
O4 O 0.28127(18) 0.60173(14) 0.41973(11) 0.0444(6) Uani 1 1 d . . .
O5 O 0.3220(2) 0.31410(19) 0.54930(13) 0.0663(8) Uani 1 1 d . . .
O6 O 0.4086(2) 0.21796(16) 0.50463(13) 0.0576(7) Uani 1 1 d . . .
O1 O 0.62414(19) 0.24971(14) 0.49851(10) 0.0412(5) Uani 1 1 d . A .
S1 S 0.52527(6) 0.45097(5) 0.40986(3) 0.02904(17) 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
O2 C1 1.248(4) . ?
O2 Cd1 2.249(2) 7_656 ?
C6 O4 1.249(4) . ?
C6 O3 1.253(4) . ?
C6 C5 1.489(4) . ?
C6 Cd1 2.691(3) 5_666 ?
C5 C4 1.357(4) . ?
C5 S1 1.718(3) . ?
C4 C3 1.406(4) . ?
C3 C2 1.368(4) . ?
C3 N1 1.457(4) . ?
C2 C1 1.513(4) . ?
C2 S1 1.716(3) . ?
C1 O1 1.225(4) . ?
C7 C8 1.338(5) . ?
C7 N3 1.360(4) . ?
C8 N2 1.365(5) . ?
N2 C9 1.339(4) . ?
N2 C12 1.466(4) . ?
C9 N3 1.324(4) . ?
C9 C10A 1.440(13) . ?
C9 C10B 1.557(10) . ?
C10A C11A 1.537(19) . ?
C10B C11B 1.458(15) . ?
C12 C19 1.514(5) 4_656 ?
C13 C14 1.344(5) . ?
C13 N4 1.380(4) . ?
C14 N5 1.375(4) . ?
C15 N4 1.320(4) . ?
C15 N5 1.356(4) . ?
C15 C16 1.480(5) . ?
C16 C17A 1.426(11) . ?
C16 C17B 1.446(12) . ?
C18 N5 1.469(4) . ?
C18 C19 1.521(5) . ?
C19 C12 1.514(5) 4_646 ?
Cd1 O2 2.249(2) 7_656 ?
Cd1 N4 2.269(3) . ?
Cd1 N3 2.332(3) . ?
Cd1 O4 2.353(2) 5_666 ?
Cd1 O1 2.359(2) . ?
Cd1 O3 2.404(2) 5_666 ?
Cd1 C6 2.691(3) 5_666 ?
N1 O6 1.225(4) . ?
N1 O5 1.226(4) . ?
O3 Cd1 2.404(2) 5_666 ?
O4 Cd1 2.353(2) 5_666 ?

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
C1 O2 Cd1 128.47(19) . 7_656 ?
O4 C6 O3 123.8(3) . . ?
O4 C6 C5 117.3(3) . . ?
O3 C6 C5 118.8(3) . . ?
O4 C6 Cd1 60.94(15) . 5_666 ?
O3 C6 Cd1 63.29(15) . 5_666 ?
C5 C6 Cd1 171.4(2) . 5_666 ?
C4 C5 C6 126.7(3) . . ?
C4 C5 S1 111.8(2) . . ?
C6 C5 S1 121.2(2) . . ?
C5 C4 C3 111.5(3) . . ?
C2 C3 C4 114.9(3) . . ?
C2 C3 N1 125.8(3) . . ?
C4 C3 N1 119.3(3) . . ?
C3 C2 C1 133.8(3) . . ?
C3 C2 S1 109.4(2) . . ?
C1 C2 S1 116.7(2) . . ?
O1 C1 O2 127.4(3) . . ?
O1 C1 C2 119.5(3) . . ?
O2 C1 C2 113.1(2) . . ?
C8 C7 N3 109.8(3) . . ?
C7 C8 N2 106.8(3) . . ?
C9 N2 C8 106.9(3) . . ?
C9 N2 C12 127.2(3) . . ?
C8 N2 C12 125.6(3) . . ?
N3 C9 N2 110.8(3) . . ?
N3 C9 C10A 119.8(6) . . ?
N2 C9 C10A 125.6(6) . . ?
N3 C9 C10B 127.0(5) . . ?
N2 C9 C10B 121.4(5) . . ?
C10A C9 C10B 26.2(6) . . ?
C9 C10A C11A 107.3(11) . . ?
C11B C10B C9 110.8(9) . . ?
N2 C12 C19 111.2(3) . 4_656 ?
C14 C13 N4 109.6(3) . . ?
C13 C14 N5 106.5(3) . . ?
N4 C15 N5 110.4(3) . . ?
N4 C15 C16 125.2(3) . . ?
N5 C15 C16 124.3(3) . . ?
C17A C16 C17B 44.8(6) . . ?
C17A C16 C15 118.7(5) . . ?
C17B C16 C15 115.6(6) . . ?
N5 C18 C19 112.7(3) . . ?
C12 C19 C18 113.1(3) 4_646 . ?
O2 Cd1 N4 90.04(9) 7_656 . ?
O2 Cd1 N3 82.63(9) 7_656 . ?
N4 Cd1 N3 97.34(9) . . ?
O2 Cd1 O4 96.30(8) 7_656 5_666 ?
N4 Cd1 O4 160.89(9) . 5_666 ?
N3 Cd1 O4 101.33(9) . 5_666 ?
O2 Cd1 O1 95.49(8) 7_656 . ?
N4 Cd1 O1 79.59(8) . . ?
N3 Cd1 O1 176.43(8) . . ?
O4 Cd1 O1 81.87(8) 5_666 . ?
O2 Cd1 O3 150.91(9) 7_656 5_666 ?
N4 Cd1 O3 118.83(9) . 5_666 ?
N3 Cd1 O3 96.17(9) . 5_666 ?
O4 Cd1 O3 55.25(8) 5_666 5_666 ?
O1 Cd1 O3 86.95(7) . 5_666 ?
O2 Cd1 C6 123.91(9) 7_656 5_666 ?
N4 Cd1 C6 142.64(10) . 5_666 ?
N3 Cd1 C6 101.76(9) . 5_666 ?
O4 Cd1 C6 27.64(9) 5_666 5_666 ?
O1 Cd1 C6 81.81(8) . 5_666 ?
O3 Cd1 C6 27.74(9) 5_666 5_666 ?
O6 N1 O5 124.1(3) . . ?
O6 N1 C3 118.0(3) . . ?
O5 N1 C3 117.8(3) . . ?
C9 N3 C7 105.7(3) . . ?
C9 N3 Cd1 134.2(2) . . ?
C7 N3 Cd1 117.3(2) . . ?
C15 N4 C13 106.2(3) . . ?
C15 N4 Cd1 136.8(2) . . ?
C13 N4 Cd1 116.9(2) . . ?
C15 N5 C14 107.2(3) . . ?
C15 N5 C18 128.4(3) . . ?
C14 N5 C18 124.4(3) . . ?
C6 O3 Cd1 88.98(18) . 5_666 ?
C6 O4 Cd1 91.42(19) . 5_666 ?
C1 O1 Cd1 144.0(2) . . ?
C2 S1 C5 92.41(14) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1405271'
_audit_update_record             
;
2015-06-07 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 Cd N6 O8 S'
_chemical_formula_weight         618.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnna

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

_cell_length_a                   9.4744(4)
_cell_length_b                   17.5789(8)
_cell_length_c                   14.4100(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2399.98(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4066
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      24.86

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8010
_exptl_absorpt_correction_T_max  0.8327
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14474
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.16
_reflns_number_total             2150
_reflns_number_gt                1748
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1149P)²+6.3131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2150
_refine_ls_number_parameters     211
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2336(7) 0.7458(3) 0.4460(5) 0.0586(15) Uani 1 1 d . . .
H1 H 0.1771 0.7846 0.4696 0.070 Uiso 1 1 calc R . .
C2 C 0.3366(7) 0.7110(4) 0.4928(4) 0.0670(16) Uani 1 1 d . . .
H2 H 0.3648 0.7208 0.5534 0.080 Uiso 1 1 calc R . .
C3 C 0.4417(5) 0.5285(4) 0.4881(5) 0.0587(15) Uani 1 1 d . . .
H3A H 0.3838 0.5081 0.4384 0.070 Uiso 1 1 calc R . .
H3B H 0.3817 0.5359 0.5419 0.070 Uiso 1 1 calc R . .
C4 C 0.5017(6) 0.6030(3) 0.4588(5) 0.0634(15) Uani 1 1 d . . .
H4A H 0.5589 0.6234 0.5088 0.076 Uiso 1 1 calc R . .
H4B H 0.5627 0.5953 0.4056 0.076 Uiso 1 1 calc R . .
N1 N 0.2232(5) 0.7163(3) 0.3587(3) 0.0511(10) Uani 1 1 d U A .
C5 C 0.3222(6) 0.6630(3) 0.3541(4) 0.0592(13) Uani 1 1 d DU . .
C6A C 0.394(6) 0.638(4) 0.266(3) 0.079(4) Uani 0.195(14) 1 d PDU A 1
H6A1 H 0.4684 0.6074 0.2934 0.095 Uiso 0.195(14) 1 calc PR A 1
H6A2 H 0.4407 0.6854 0.2507 0.095 Uiso 0.195(14) 1 calc PR A 1
C7A C 0.396(6) 0.603(3) 0.169(2) 0.102(7) Uani 0.195(14) 1 d PDU A 1
H7A1 H 0.4919 0.5935 0.1510 0.153 Uiso 0.195(14) 1 calc PR A 1
H7A2 H 0.3522 0.6367 0.1262 0.153 Uiso 0.195(14) 1 calc PR A 1
H7A3 H 0.3453 0.5554 0.1705 0.153 Uiso 0.195(14) 1 calc PR A 1
C6B C 0.3546(14) 0.6174(7) 0.2695(7) 0.084(3) Uani 0.805(14) 1 d PDU A 2
H6B1 H 0.2730 0.6165 0.2288 0.100 Uiso 0.805(14) 1 calc PR A 2
H6B2 H 0.3767 0.5655 0.2869 0.100 Uiso 0.805(14) 1 calc PR A 2
C7B C 0.4841(13) 0.6540(8) 0.2174(9) 0.117(4) Uani 0.805(14) 1 d PDU A 2
H7B1 H 0.5054 0.6247 0.1630 0.176 Uiso 0.805(14) 1 calc PR A 2
H7B2 H 0.5647 0.6545 0.2579 0.176 Uiso 0.805(14) 1 calc PR A 2
H7B3 H 0.4613 0.7052 0.1998 0.176 Uiso 0.805(14) 1 calc PR A 2
C8 C -0.0888(7) 0.6240(4) 0.2107(5) 0.0658(14) Uani 1 1 d U A .
C9 C -0.1728(6) 0.5568(3) 0.1791(4) 0.0596(13) Uani 1 1 d U A .
C10 C -0.2046(10) 0.5320(5) 0.0936(5) 0.099(2) Uani 1 1 d U . .
N3A N -0.112(3) 0.5441(13) 0.0135(13) 0.144(4) Uani 0.580(17) 1 d PDU B 1
O3A O 0.018(2) 0.5690(14) 0.0212(15) 0.190(6) Uani 0.580(17) 1 d PDU B 1
O4A O -0.167(3) 0.5269(14) -0.0669(12) 0.185(6) Uani 0.580(17) 1 d PDU B 1
N3B N -0.195(3) 0.5679(18) 0.0077(18) 0.145(4) Uani 0.420(17) 1 d PDU B 2
O3B O -0.071(3) 0.5930(19) -0.021(2) 0.183(7) Uani 0.420(17) 1 d PDU B 2
O4B O -0.277(4) 0.561(2) -0.0644(17) 0.189(7) Uani 0.420(17) 1 d PDU B 2
Cd1 Cd 0.06656(6) 0.7500 0.2500 0.0455(3) Uani 1 2 d S . .
N2 N 0.3919(5) 0.6585(3) 0.4345(3) 0.0553(11) Uani 1 1 d . A .
O1 O -0.0499(5) 0.6704(3) 0.1530(4) 0.0849(13) Uani 1 1 d U A .
O2 O -0.0657(6) 0.6316(3) 0.2948(4) 0.0928(16) Uani 1 1 d U A .
S1 S -0.2500 0.5000 0.26024(12) 0.0499(5) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.335(9) . ?
C1 N1 1.365(8) . ?
C2 N2 1.352(8) . ?
C3 C4 1.490(9) . ?
C3 C3 1.531(11) 5_666 ?
C4 N2 1.468(7) . ?
N1 C5 1.327(7) . ?
N1 Cd1 2.237(4) . ?
C5 N2 1.336(7) . ?
C5 C6B 1.491(10) . ?
C5 C6A 1.51(2) . ?
C6A C7A 1.52(2) . ?
C6B C7B 1.576(16) . ?
C8 O1 1.221(8) . ?
C8 O2 1.238(11) . ?
C8 C9 1.495(8) . ?
C8 Cd1 2.718(6) . ?
C9 C10 1.341(9) . ?
C9 S1 1.703(6) . ?
C10 C10 1.415(15) 2_465 ?
C10 N3B 1.39(3) . ?
C10 N3A 1.46(2) . ?
N3A O3A 1.310(18) . ?
N3A O4A 1.305(17) . ?
N3B O4B 1.304(19) . ?
N3B O3B 1.320(19) . ?
Cd1 N1 2.237(4) 4_565 ?
Cd1 O1 2.265(5) . ?
Cd1 O1 2.265(5) 4_565 ?
Cd1 O2 2.514(5) . ?
Cd1 O2 2.514(5) 4_565 ?
Cd1 C8 2.718(6) 4_565 ?
S1 C9 1.703(6) 2_465 ?

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
C2 C1 N1 110.1(6) . . ?
N2 C2 C1 106.5(5) . . ?
C4 C3 C3 111.3(6) . 5_666 ?
N2 C4 C3 112.4(5) . . ?
C5 N1 C1 105.3(5) . . ?
C5 N1 Cd1 128.4(4) . . ?
C1 N1 Cd1 126.3(4) . . ?
N1 C5 N2 110.4(5) . . ?
N1 C5 C6B 124.5(7) . . ?
N2 C5 C6B 125.1(7) . . ?
N1 C5 C6A 125(3) . . ?
N2 C5 C6A 119(2) . . ?
C6B C5 C6A 20(2) . . ?
C5 C6A C7A 153(5) . . ?
C5 C6B C7B 109.2(10) . . ?
O1 C8 O2 122.8(6) . . ?
O1 C8 C9 118.7(6) . . ?
O2 C8 C9 118.5(6) . . ?
O1 C8 Cd1 55.6(3) . . ?
O2 C8 Cd1 67.2(3) . . ?
C9 C8 Cd1 174.3(5) . . ?
C10 C9 C8 131.1(6) . . ?
C10 C9 S1 110.0(5) . . ?
C8 C9 S1 118.9(5) . . ?
C9 C10 C10 113.3(4) . 2_465 ?
C9 C10 N3B 130.8(14) . . ?
C10 C10 N3B 113.6(11) 2_465 . ?
C9 C10 N3A 122.8(10) . . ?
C10 C10 N3A 118.7(10) 2_465 . ?
N3B C10 N3A 36.3(14) . . ?
O3A N3A O4A 122(2) . . ?
O3A N3A C10 122.9(17) . . ?
O4A N3A C10 115.4(16) . . ?
O4B N3B O3B 108(3) . . ?
O4B N3B C10 129(2) . . ?
O3B N3B C10 119(2) . . ?
N1 Cd1 N1 96.9(2) 4_565 . ?
N1 Cd1 O1 93.14(18) 4_565 . ?
N1 Cd1 O1 126.29(17) . . ?
N1 Cd1 O1 126.29(17) 4_565 4_565 ?
N1 Cd1 O1 93.14(18) . 4_565 ?
O1 Cd1 O1 121.7(3) . 4_565 ?
N1 Cd1 O2 136.83(19) 4_565 . ?
N1 Cd1 O2 86.10(18) . . ?
O1 Cd1 O2 53.42(17) . . ?
O1 Cd1 O2 96.33(19) 4_565 . ?
N1 Cd1 O2 86.10(18) 4_565 4_565 ?
N1 Cd1 O2 136.83(19) . 4_565 ?
O1 Cd1 O2 96.33(19) . 4_565 ?
O1 Cd1 O2 53.42(17) 4_565 4_565 ?
O2 Cd1 O2 120.2(3) . 4_565 ?
N1 Cd1 C8 115.4(2) 4_565 . ?
N1 Cd1 C8 106.83(19) . . ?
O1 Cd1 C8 26.4(2) . . ?
O1 Cd1 C8 111.6(2) 4_565 . ?
O2 Cd1 C8 27.0(2) . . ?
O2 Cd1 C8 110.6(2) 4_565 . ?
N1 Cd1 C8 106.83(19) 4_565 4_565 ?
N1 Cd1 C8 115.4(2) . 4_565 ?
O1 Cd1 C8 111.6(2) . 4_565 ?
O1 Cd1 C8 26.4(2) 4_565 4_565 ?
O2 Cd1 C8 110.6(2) . 4_565 ?
O2 Cd1 C8 27.0(2) 4_565 4_565 ?
C8 Cd1 C8 114.4(3) . 4_565 ?
C2 N2 C5 107.8(5) . . ?
C2 N2 C4 125.4(5) . . ?
C5 N2 C4 126.6(5) . . ?
C8 O1 Cd1 98.0(4) . . ?
C8 O2 Cd1 85.7(4) . . ?
C9 S1 C9 93.3(4) 2_465 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.16
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.094
