# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sjj3
_database_code_depnum_ccdc_archive 'CCDC 855376'
_audit_update_record             
;
2016-03-11 deposited with the CCDC.
2016-11-28 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 H19 Cd N5 O5 S'
_chemical_formula_weight         517.83

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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.6563(9)
_cell_length_b                   9.0640(9)
_cell_length_c                   13.2673(13)
_cell_angle_alpha                106.6200(10)
_cell_angle_beta                 92.7750(10)
_cell_angle_gamma                100.4390(10)
_cell_volume                     975.40(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7388
_cell_measurement_theta_min      2.3952
_cell_measurement_theta_max      27.5375

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_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  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            6992
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3417
_reflns_number_gt                3317
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.0497P)²+2.6049P] 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         3417
_refine_ls_number_parameters     226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2805(4) 0.4033(4) 0.4727(3) 0.0247(8) Uani 1 1 d . . .
C2 C 1.2377(4) 0.3290(4) 0.3554(3) 0.0236(8) Uani 1 1 d . . .
C3 C 1.0804(5) 0.3090(4) 0.3155(3) 0.0255(8) Uani 1 1 d . . .
H3 H 1.0097 0.3523 0.3599 0.031 Uiso 1 1 calc R . .
C4 C 1.0281(5) 0.2253(5) 0.2106(3) 0.0280(8) Uani 1 1 d . . .
C5 C 1.1335(5) 0.1633(5) 0.1433(3) 0.0317(9) Uani 1 1 d . . .
H5 H 1.0989 0.1078 0.0729 0.038 Uiso 1 1 calc R . .
C6 C 1.2921(5) 0.1844(5) 0.1815(4) 0.0341(9) Uani 1 1 d . . .
H6 H 1.3626 0.1435 0.1360 0.041 Uiso 1 1 calc R . .
C7 C 1.3456(5) 0.2660(5) 0.2871(3) 0.0264(8) Uani 1 1 d . . .
C8 C 0.9417(6) 0.8600(6) 0.3215(5) 0.0491(5) Uani 1 1 d . . .
H8 H 0.8738 0.8914 0.2791 0.059 Uiso 1 1 calc R . .
C9 C 1.0819(6) 0.9458(6) 0.3713(5) 0.0491(5) Uani 1 1 d . . .
H9 H 1.1285 1.0458 0.3695 0.059 Uiso 1 1 calc R . .
C10 C 1.0398(6) 0.7217(6) 0.4039(5) 0.0491(5) Uani 1 1 d . . .
H10 H 1.0549 0.6391 0.4292 0.059 Uiso 1 1 calc R . .
C11 C 1.2866(6) 0.9086(6) 0.5011(5) 0.0491(5) Uani 1 1 d . . .
H11A H 1.2700 0.9915 0.5621 0.059 Uiso 1 1 calc R . .
H11B H 1.3024 0.8206 0.5255 0.059 Uiso 1 1 calc R . .
C12 C 1.4295(6) 0.9656(6) 0.4581(5) 0.0491(5) Uani 1 1 d . . .
H12A H 1.4103 1.0455 0.4264 0.059 Uiso 1 1 calc R . .
H12B H 1.4541 0.8794 0.4029 0.059 Uiso 1 1 calc R . .
C13 C 0.5776(7) 0.6944(8) 0.1375(5) 0.0582(15) Uani 1 1 d . . .
H13 H 0.6800 0.7238 0.1216 0.070 Uiso 1 1 calc R . .
C14 C 0.3813(6) 0.5961(6) 0.2060(4) 0.0438(11) Uani 1 1 d . . .
H14 H 0.3206 0.5449 0.2467 0.053 Uiso 1 1 calc R . .
C15 C 0.4462(7) 0.7240(9) 0.0937(5) 0.0654(18) Uani 1 1 d . . .
H15 H 0.4417 0.7774 0.0436 0.078 Uiso 1 1 calc R . .
C16 C 0.1534(6) 0.6480(8) 0.1078(5) 0.0574(15) Uani 1 1 d . . .
H16A H 0.1395 0.7410 0.0890 0.069 Uiso 1 1 calc R . .
H16B H 0.0955 0.6442 0.1681 0.069 Uiso 1 1 calc R . .
C17 C 0.0868(5) 0.5046(7) 0.0165(4) 0.0498(13) Uani 1 1 d . . .
H17A H 0.0974 0.4114 0.0361 0.060 Uiso 1 1 calc R . .
H17B H 0.1469 0.5066 -0.0431 0.060 Uiso 1 1 calc R . .
Cd1 Cd 0.68943(3) 0.52602(3) 0.31082(2) 0.02528(13) Uani 1 1 d U . .
N1 N 1.5064(4) 0.2918(4) 0.3229(3) 0.0297(7) Uani 1 1 d . . .
H1A H 1.5717 0.2573 0.2796 0.036 Uiso 1 1 calc R . .
H1B H 1.5395 0.3421 0.3879 0.036 Uiso 1 1 calc R . .
N2 N 0.9142(5) 0.7188(5) 0.3430(4) 0.0491(5) Uani 1 1 d U . .
N3 N 1.1428(5) 0.8580(5) 0.4250(4) 0.0491(5) Uani 1 1 d . . .
N4 N 0.5357(4) 0.6141(5) 0.2090(3) 0.0376(8) Uani 1 1 d . . .
N5 N 0.3218(5) 0.6601(6) 0.1375(4) 0.0469(10) Uani 1 1 d . . .
O1 O 1.2066(3) 0.5040(3) 0.5222(2) 0.0295(6) Uani 1 1 d . . .
O2 O 1.3830(3) 0.3543(4) 0.5190(2) 0.0319(6) Uani 1 1 d . . .
O3 O 0.7928(4) 0.3547(4) 0.1844(2) 0.0367(7) Uani 1 1 d . . .
O4 O 0.7386(4) 0.1138(4) 0.2316(3) 0.0418(7) Uani 1 1 d . . .
O5 O 0.8064(4) 0.1102(5) 0.0544(3) 0.0530(10) Uani 1 1 d . . .
S1 S 0.82513(11) 0.19544(12) 0.16549(8) 0.0290(2) 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 1.258(5) . ?
C1 O2 1.269(5) . ?
C1 C2 1.505(5) . ?
C1 Cd1 2.747(4) 2_766 ?
C2 C3 1.398(6) . ?
C2 C7 1.413(6) . ?
C3 C4 1.389(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 S1 1.775(4) . ?
C5 C6 1.400(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(6) . ?
C6 H6 0.9300 . ?
C7 N1 1.404(5) . ?
C8 C9 1.341(7) . ?
C8 N2 1.372(6) . ?
C8 H8 0.9300 . ?
C9 N3 1.364(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.314(7) . ?
C10 N3 1.333(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.459(8) . ?
C11 N3 1.479(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C12 1.520(10) 2_876 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C15 1.357(8) . ?
C13 N4 1.377(7) . ?
C13 H13 0.9300 . ?
C14 N4 1.313(6) . ?
C14 N5 1.339(6) . ?
C14 H14 0.9300 . ?
C15 N5 1.364(7) . ?
C15 H15 0.9300 . ?
C16 N5 1.468(6) . ?
C16 C17 1.500(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C17 1.526(9) 2_565 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
Cd1 N4 2.250(4) . ?
Cd1 O3 2.277(3) . ?
Cd1 N2 2.299(4) . ?
Cd1 O2 2.377(3) 2_766 ?
Cd1 O1 2.456(3) 2_766 ?
Cd1 N1 2.458(3) 1_455 ?
Cd1 C1 2.747(4) 2_766 ?
N1 Cd1 2.458(3) 1_655 ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
O1 Cd1 2.456(3) 2_766 ?
O2 Cd1 2.377(3) 2_766 ?
O3 S1 1.473(3) . ?
O4 S1 1.454(3) . ?
O5 S1 1.441(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 122.3(4) . . ?
O1 C1 C2 119.1(3) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 Cd1 63.4(2) . 2_766 ?
O2 C1 Cd1 59.8(2) . 2_766 ?
C2 C1 Cd1 166.1(3) . 2_766 ?
C3 C2 C7 119.3(4) . . ?
C3 C2 C1 117.7(3) . . ?
C7 C2 C1 122.7(3) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 S1 121.0(3) . . ?
C3 C4 S1 119.1(3) . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 N1 119.9(4) . . ?
C6 C7 C2 119.1(4) . . ?
N1 C7 C2 120.9(4) . . ?
C9 C8 N2 109.4(5) . . ?
C9 C8 H8 125.3 . . ?
N2 C8 H8 125.3 . . ?
C8 C9 N3 106.7(4) . . ?
C8 C9 H9 126.7 . . ?
N3 C9 H9 126.7 . . ?
N2 C10 N3 111.5(5) . . ?
N2 C10 H10 124.2 . . ?
N3 C10 H10 124.2 . . ?
C12 C11 N3 114.1(5) . . ?
C12 C11 H11A 108.7 . . ?
N3 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
N3 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C12 112.5(6) . 2_876 ?
C11 C12 H12A 109.1 . . ?
C12 C12 H12A 109.1 2_876 . ?
C11 C12 H12B 109.1 . . ?
C12 C12 H12B 109.1 2_876 . ?
H12A C12 H12B 107.8 . . ?
C15 C13 N4 109.3(5) . . ?
C15 C13 H13 125.3 . . ?
N4 C13 H13 125.3 . . ?
N4 C14 N5 112.0(4) . . ?
N4 C14 H14 124.0 . . ?
N5 C14 H14 124.0 . . ?
C13 C15 N5 106.5(5) . . ?
C13 C15 H15 126.8 . . ?
N5 C15 H15 126.8 . . ?
N5 C16 C17 112.0(5) . . ?
N5 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N5 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C17 111.8(6) . 2_565 ?
C16 C17 H17A 109.3 . . ?
C17 C17 H17A 109.3 2_565 . ?
C16 C17 H17B 109.3 . . ?
C17 C17 H17B 109.3 2_565 . ?
H17A C17 H17B 107.9 . . ?
N4 Cd1 O3 100.53(13) . . ?
N4 Cd1 N2 100.02(15) . . ?
O3 Cd1 N2 92.81(15) . . ?
N4 Cd1 O2 100.65(12) . 2_766 ?
O3 Cd1 O2 157.79(11) . 2_766 ?
N2 Cd1 O2 90.05(15) . 2_766 ?
N4 Cd1 O1 155.11(12) . 2_766 ?
O3 Cd1 O1 104.08(10) . 2_766 ?
N2 Cd1 O1 82.55(13) . 2_766 ?
O2 Cd1 O1 54.48(9) 2_766 2_766 ?
N4 Cd1 N1 100.78(13) . 1_455 ?
O3 Cd1 N1 85.64(11) . 1_455 ?
N2 Cd1 N1 159.07(14) . 1_455 ?
O2 Cd1 N1 83.90(11) 2_766 1_455 ?
O1 Cd1 N1 77.62(11) 2_766 1_455 ?
N4 Cd1 C1 128.00(13) . 2_766 ?
O3 Cd1 C1 131.33(11) . 2_766 ?
N2 Cd1 C1 83.13(14) . 2_766 ?
O2 Cd1 C1 27.47(11) 2_766 2_766 ?
O1 Cd1 C1 27.26(11) 2_766 2_766 ?
N1 Cd1 C1 82.31(11) 1_455 2_766 ?
C7 N1 Cd1 119.9(3) . 1_655 ?
C7 N1 H1A 120.0 . . ?
Cd1 N1 H1A 74.1 1_655 . ?
C7 N1 H1B 120.0 . . ?
Cd1 N1 H1B 77.0 1_655 . ?
H1A N1 H1B 120.0 . . ?
C10 N2 C8 105.4(4) . . ?
C10 N2 Cd1 123.1(3) . . ?
C8 N2 Cd1 130.8(3) . . ?
C10 N3 C9 106.9(4) . . ?
C10 N3 C11 125.7(4) . . ?
C9 N3 C11 127.0(4) . . ?
C14 N4 C13 105.2(4) . . ?
C14 N4 Cd1 125.4(3) . . ?
C13 N4 Cd1 129.3(3) . . ?
C14 N5 C15 106.9(4) . . ?
C14 N5 C16 125.9(5) . . ?
C15 N5 C16 126.9(4) . . ?
C1 O1 Cd1 89.4(2) . 2_766 ?
C1 O2 Cd1 92.7(2) . 2_766 ?
S1 O3 Cd1 137.03(18) . . ?
O5 S1 O4 115.2(2) . . ?
O5 S1 O3 111.9(2) . . ?
O4 S1 O3 111.04(18) . . ?
O5 S1 C4 106.9(2) . . ?
O4 S1 C4 106.04(19) . . ?
O3 S1 C4 104.99(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -31.7(5) . . . . ?
O2 C1 C2 C3 143.8(4) . . . . ?
Cd1 C1 C2 C3 65.0(12) 2_766 . . . ?
O1 C1 C2 C7 154.5(4) . . . . ?
O2 C1 C2 C7 -30.0(5) . . . . ?
Cd1 C1 C2 C7 -108.8(11) 2_766 . . . ?
C7 C2 C3 C4 1.5(6) . . . . ?
C1 C2 C3 C4 -172.5(4) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C2 C3 C4 S1 177.1(3) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
S1 C4 C5 C6 -178.1(3) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C5 C6 C7 N1 -177.2(4) . . . . ?
C5 C6 C7 C2 -0.6(6) . . . . ?
C3 C2 C7 C6 -0.5(6) . . . . ?
C1 C2 C7 C6 173.2(4) . . . . ?
C3 C2 C7 N1 176.2(3) . . . . ?
C1 C2 C7 N1 -10.1(6) . . . . ?
N2 C8 C9 N3 -0.3(7) . . . . ?
N3 C11 C12 C12 173.2(6) . . . 2_876 ?
N4 C13 C15 N5 -0.7(8) . . . . ?
N5 C16 C17 C17 -178.1(5) . . . 2_565 ?
C6 C7 N1 Cd1 88.2(4) . . . 1_655 ?
C2 C7 N1 Cd1 -88.4(4) . . . 1_655 ?
N3 C10 N2 C8 1.9(7) . . . . ?
N3 C10 N2 Cd1 -169.1(4) . . . . ?
C9 C8 N2 C10 -1.0(7) . . . . ?
C9 C8 N2 Cd1 169.0(4) . . . . ?
N4 Cd1 N2 C10 177.6(5) . . . . ?
O3 Cd1 N2 C10 -81.2(5) . . . . ?
O2 Cd1 N2 C10 76.7(5) 2_766 . . . ?
O1 Cd1 N2 C10 22.6(5) 2_766 . . . ?
N1 Cd1 N2 C10 3.9(8) 1_455 . . . ?
C1 Cd1 N2 C10 50.1(5) 2_766 . . . ?
N4 Cd1 N2 C8 9.0(6) . . . . ?
O3 Cd1 N2 C8 110.3(5) . . . . ?
O2 Cd1 N2 C8 -91.8(5) 2_766 . . . ?
O1 Cd1 N2 C8 -145.9(5) 2_766 . . . ?
N1 Cd1 N2 C8 -164.6(4) 1_455 . . . ?
C1 Cd1 N2 C8 -118.4(5) 2_766 . . . ?
N2 C10 N3 C9 -2.1(7) . . . . ?
N2 C10 N3 C11 172.0(5) . . . . ?
C8 C9 N3 C10 1.4(7) . . . . ?
C8 C9 N3 C11 -172.6(6) . . . . ?
C12 C11 N3 C10 130.0(6) . . . . ?
C12 C11 N3 C9 -57.1(8) . . . . ?
N5 C14 N4 C13 -0.2(6) . . . . ?
N5 C14 N4 Cd1 -179.6(3) . . . . ?
C15 C13 N4 C14 0.6(7) . . . . ?
C15 C13 N4 Cd1 179.9(4) . . . . ?
O3 Cd1 N4 C14 117.6(4) . . . . ?
N2 Cd1 N4 C14 -147.6(4) . . . . ?
O2 Cd1 N4 C14 -55.7(4) 2_766 . . . ?
O1 Cd1 N4 C14 -53.7(6) 2_766 . . . ?
N1 Cd1 N4 C14 30.1(4) 1_455 . . . ?
C1 Cd1 N4 C14 -58.5(5) 2_766 . . . ?
O3 Cd1 N4 C13 -61.6(5) . . . . ?
N2 Cd1 N4 C13 33.2(5) . . . . ?
O2 Cd1 N4 C13 125.1(5) 2_766 . . . ?
O1 Cd1 N4 C13 127.1(5) 2_766 . . . ?
N1 Cd1 N4 C13 -149.1(5) 1_455 . . . ?
C1 Cd1 N4 C13 122.2(5) 2_766 . . . ?
N4 C14 N5 C15 -0.2(7) . . . . ?
N4 C14 N5 C16 173.9(5) . . . . ?
C13 C15 N5 C14 0.5(8) . . . . ?
C13 C15 N5 C16 -173.5(6) . . . . ?
C17 C16 N5 C14 -88.1(7) . . . . ?
C17 C16 N5 C15 84.8(8) . . . . ?
O2 C1 O1 Cd1 -10.8(4) . . . 2_766 ?
C2 C1 O1 Cd1 164.5(3) . . . 2_766 ?
O1 C1 O2 Cd1 11.2(4) . . . 2_766 ?
C2 C1 O2 Cd1 -164.1(3) . . . 2_766 ?
N4 Cd1 O3 S1 -137.2(3) . . . . ?
N2 Cd1 O3 S1 122.1(3) . . . . ?
O2 Cd1 O3 S1 25.0(5) 2_766 . . . ?
O1 Cd1 O3 S1 39.0(3) 2_766 . . . ?
N1 Cd1 O3 S1 -37.0(3) 1_455 . . . ?
C1 Cd1 O3 S1 38.7(4) 2_766 . . . ?
Cd1 O3 S1 O5 146.9(3) . . . . ?
Cd1 O3 S1 O4 16.7(4) . . . . ?
Cd1 O3 S1 C4 -97.5(3) . . . . ?
C5 C4 S1 O5 -3.1(4) . . . . ?
C3 C4 S1 O5 178.4(3) . . . . ?
C5 C4 S1 O4 120.3(4) . . . . ?
C3 C4 S1 O4 -58.2(4) . . . . ?
C5 C4 S1 O3 -122.1(4) . . . . ?
C3 C4 S1 O3 59.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.753
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.132
