# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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. 
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data_CdR8
_database_code_depnum_ccdc_archive 'CCDC 869388'

_audit_creation_date             2012-02-27T13:04:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C28 H36 Cd2 N12 S4, 2(C2 H6 O S)'
_chemical_formula_sum            'C32 H48 Cd2 N12 O2 S6'
_chemical_formula_weight         1050.06
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, 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                   15.0427(10)
_cell_length_b                   19.2867(8)
_cell_length_c                   15.3115(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.4330(10)
_cell_angle_gamma                90
_cell_volume                     4260.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1996
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      26.28
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  0.866

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_number            23652
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             5087
_reflns_number_gt                3919
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+3.9812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5087
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.056
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.099

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.8113(2) 0.65753(14) 0.7506(2) 0.0295(7) Uani 1 1 d . . .
H1A H 0.7527 0.6586 0.7021 0.044 Uiso 1 1 calc R . .
H1B H 0.8615 0.674 0.7267 0.044 Uiso 1 1 calc R . .
H1C H 0.8067 0.6876 0.8007 0.044 Uiso 1 1 calc R . .
C2 C 0.85020(18) 0.53552(13) 0.73238(18) 0.0155(5) Uani 1 1 d . . .
C3 C 0.87101(19) 0.59875(12) 0.49475(18) 0.0191(6) Uani 1 1 d . . .
H3A H 0.9356 0.6144 0.5151 0.029 Uiso 1 1 calc R . .
H3B H 0.8343 0.6245 0.5275 0.029 Uiso 1 1 calc R . .
H3C H 0.846 0.607 0.4292 0.029 Uiso 1 1 calc R . .
C4 C 0.86668(17) 0.52275(13) 0.51381(17) 0.0141(5) Uani 1 1 d . . .
C5 C 0.87483(17) 0.47311(13) 0.44282(17) 0.0147(5) Uani 1 1 d . . .
C6 C 0.91692(18) 0.49215(13) 0.37574(17) 0.0167(6) Uani 1 1 d . . .
H6 H 0.9406 0.5378 0.3754 0.02 Uiso 1 1 calc R . .
C7 C 0.92433(18) 0.44495(14) 0.30963(18) 0.0185(6) Uani 1 1 d . . .
H7 H 0.9549 0.4583 0.2658 0.022 Uiso 1 1 calc R . .
C8 C 0.88785(18) 0.37885(13) 0.30663(18) 0.0178(6) Uani 1 1 d . . .
H8 H 0.8943 0.3467 0.2618 0.021 Uiso 1 1 calc R . .
C9 C 0.84149(17) 0.35970(13) 0.37006(17) 0.0133(5) Uani 1 1 d . . .
C10 C 0.83776(17) 0.40681(12) 0.43760(17) 0.0141(5) Uani 1 1 d . . .
H10 H 0.8085 0.393 0.4823 0.017 Uiso 1 1 calc R . .
C11 C 0.84520(19) 0.22691(13) 0.36002(18) 0.0186(6) Uani 1 1 d . . .
H11A H 0.8008 0.189 0.3397 0.028 Uiso 1 1 calc R . .
H11B H 0.8881 0.2152 0.4194 0.028 Uiso 1 1 calc R . .
H11C H 0.8802 0.2339 0.3156 0.028 Uiso 1 1 calc R . .
C12 C 0.79406(18) 0.29199(12) 0.36831(16) 0.0143(5) Uani 1 1 d . . .
C13 C 0.58473(19) 0.23328(13) 0.38861(17) 0.0168(6) Uani 1 1 d . . .
C14 C 0.6031(2) 0.11057(14) 0.4343(2) 0.0287(7) Uani 1 1 d . . .
H14A H 0.6503 0.1201 0.4919 0.043 Uiso 1 1 calc R . .
H14B H 0.6334 0.097 0.3881 0.043 Uiso 1 1 calc R . .
H14C H 0.5629 0.0729 0.4432 0.043 Uiso 1 1 calc R . .
C15 C 0.3866(3) 0.22104(17) 0.6033(2) 0.0537(11) Uani 1 1 d . . .
H15A H 0.4098 0.2592 0.5736 0.081 Uiso 1 1 calc R . .
H15B H 0.4114 0.2255 0.6695 0.081 Uiso 1 1 calc R . .
H15C H 0.3187 0.2227 0.5864 0.081 Uiso 1 1 calc R . .
C16 C 0.3565(2) 0.08605(18) 0.6187(2) 0.0399(9) Uani 1 1 d . . .
H16A H 0.2907 0.0983 0.596 0.06 Uiso 1 1 calc R . .
H16B H 0.3771 0.0917 0.685 0.06 Uiso 1 1 calc R . .
H16C H 0.3651 0.0377 0.6031 0.06 Uiso 1 1 calc R . .
N1 N 0.83075(18) 0.58688(12) 0.78373(16) 0.0209(5) Uani 1 1 d . . .
H1N H 0.844(2) 0.5808(15) 0.836(2) 0.025 Uiso 1 1 d . . .
N2 N 0.84149(15) 0.55169(10) 0.64727(14) 0.0165(5) Uani 1 1 d . . .
N3 N 0.85677(14) 0.49962(10) 0.59032(14) 0.0134(4) Uani 1 1 d . . .
N4 N 0.71172(15) 0.29455(10) 0.37856(14) 0.0145(5) Uani 1 1 d . . .
N5 N 0.67213(15) 0.23125(10) 0.38883(15) 0.0169(5) Uani 1 1 d . . .
N6 N 0.54775(17) 0.17264(12) 0.40442(17) 0.0214(5) Uani 1 1 d . . .
H6N H 0.495(2) 0.1714(15) 0.407(2) 0.026 Uiso 1 1 d . . .
S1 S 0.88556(5) 0.45801(3) 0.79216(5) 0.02222(16) Uani 1 1 d . . .
S2 S 0.50661(5) 0.30358(3) 0.36843(5) 0.02112(15) Uani 1 1 d . . .
S3 S 0.42244(5) 0.14129(4) 0.56801(5) 0.02161(16) Uani 1 1 d . . .
Cd1 Cd 0.882366(14) 0.390436(9) 0.656352(13) 0.01595(6) Uani 1 1 d . . .
O1 O 0.37808(14) 0.13755(10) 0.46719(13) 0.0288(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.052(2) 0.0162(14) 0.0206(15) -0.0015(12) 0.0115(15) 0.0053(14)
C2 0.0141(13) 0.0133(12) 0.0212(14) -0.0023(11) 0.0083(12) -0.0036(10)
C3 0.0221(15) 0.0159(14) 0.0188(14) -0.0003(11) 0.0051(12) -0.0021(11)
C4 0.0117(13) 0.0141(12) 0.0163(13) -0.0008(10) 0.0036(11) -0.0009(10)
C5 0.0118(13) 0.0178(13) 0.0136(13) 0.0017(10) 0.0022(11) 0.0003(10)
C6 0.0154(14) 0.0172(13) 0.0166(13) 0.0036(11) 0.0028(11) -0.0007(11)
C7 0.0156(14) 0.0252(14) 0.0164(13) 0.0015(11) 0.0074(12) -0.0036(11)
C8 0.0179(14) 0.0216(14) 0.0156(13) -0.0014(11) 0.0073(11) 0.0005(11)
C9 0.0129(13) 0.0132(12) 0.0124(12) 0.0009(10) 0.0012(11) 0.0009(10)
C10 0.0137(13) 0.0157(13) 0.0143(13) 0.0009(10) 0.0062(11) -0.0004(10)
C11 0.0222(15) 0.0171(13) 0.0170(14) -0.0020(11) 0.0062(12) 0.0034(11)
C12 0.0195(14) 0.0150(12) 0.0083(12) -0.0012(10) 0.0037(11) 0.0010(11)
C13 0.0270(15) 0.0128(12) 0.0112(13) -0.0019(10) 0.0065(12) -0.0020(11)
C14 0.047(2) 0.0141(13) 0.0298(16) 0.0018(13) 0.0182(15) -0.0007(14)
C15 0.095(3) 0.0272(18) 0.0308(19) -0.0103(15) 0.004(2) 0.021(2)
C16 0.0319(19) 0.050(2) 0.040(2) 0.0187(17) 0.0144(16) -0.0006(16)
N1 0.0324(15) 0.0179(11) 0.0140(11) -0.0030(10) 0.0092(11) 0.0001(10)
N2 0.0206(12) 0.0130(11) 0.0170(12) -0.0016(9) 0.0072(10) -0.0006(9)
N3 0.0134(11) 0.0124(10) 0.0145(11) -0.0015(8) 0.0040(9) -0.0013(9)
N4 0.0190(12) 0.0127(10) 0.0128(11) -0.0013(9) 0.0058(9) -0.0018(9)
N5 0.0220(13) 0.0110(10) 0.0192(12) -0.0015(9) 0.0085(10) -0.0034(9)
N6 0.0254(14) 0.0169(11) 0.0247(13) -0.0018(10) 0.0117(12) -0.0070(11)
S1 0.0349(4) 0.0161(3) 0.0165(3) 0.0013(3) 0.0085(3) 0.0021(3)
S2 0.0197(4) 0.0165(3) 0.0292(4) -0.0019(3) 0.0102(3) -0.0019(3)
S3 0.0258(4) 0.0182(3) 0.0214(4) 0.0002(3) 0.0077(3) -0.0002(3)
Cd1 0.01918(11) 0.01131(9) 0.01810(10) 0.00030(8) 0.00647(8) -0.00055(8)
O1 0.0359(13) 0.0344(11) 0.0180(10) -0.0067(9) 0.0105(10) -0.0085(10)


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 1.454(3) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 N2 1.310(3) . ?
C2 N1 1.347(3) . ?
C2 S1 1.755(3) . ?
C3 C4 1.500(3) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 N3 1.301(3) . ?
C4 C5 1.479(3) . ?
C5 C10 1.388(3) . ?
C5 C6 1.400(3) . ?
C6 C7 1.389(4) . ?
C6 H6 0.95 . ?
C7 C8 1.384(4) . ?
C7 H7 0.95 . ?
C8 C9 1.396(3) . ?
C8 H8 0.95 . ?
C9 C10 1.390(3) . ?
C9 C12 1.485(3) . ?
C10 H10 0.95 . ?
C11 C12 1.496(3) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 N4 1.293(3) . ?
C13 N5 1.314(3) . ?
C13 N6 1.346(3) . ?
C13 S2 1.763(3) . ?
C14 N6 1.456(4) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 S3 1.764(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 S3 1.777(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
N1 H1N 0.77(3) . ?
N2 N3 1.391(3) . ?
N3 Cd1 2.320(2) . ?
N4 N5 1.387(3) . ?
N4 Cd1 2.298(2) 2_656 ?
N6 H6N 0.81(3) . ?
S1 Cd1 2.4430(7) . ?
S2 Cd1 2.4694(7) 2_656 ?
S3 O1 1.500(2) . ?
Cd1 N4 2.298(2) 2_656 ?
Cd1 S2 2.4694(7) 2_656 ?

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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 N1 115.4(2) . . ?
N2 C2 S1 130.7(2) . . ?
N1 C2 S1 113.9(2) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 C5 119.6(2) . . ?
N3 C4 C3 122.2(2) . . ?
C5 C4 C3 118.2(2) . . ?
C10 C5 C6 117.2(2) . . ?
C10 C5 C4 121.5(2) . . ?
C6 C5 C4 121.2(2) . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 118.6(2) . . ?
C10 C9 C12 117.9(2) . . ?
C8 C9 C12 123.5(2) . . ?
C5 C10 C9 123.0(2) . . ?
C5 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C9 115.9(2) . . ?
N4 C12 C11 125.1(2) . . ?
C9 C12 C11 118.9(2) . . ?
N5 C13 N6 115.9(2) . . ?
N5 C13 S2 129.79(19) . . ?
N6 C13 S2 114.3(2) . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S3 C15 H15A 109.5 . . ?
S3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S3 C16 H16A 109.5 . . ?
S3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 N1 C1 122.7(2) . . ?
C2 N1 H1N 117(2) . . ?
C1 N1 H1N 118(2) . . ?
C2 N2 N3 117.6(2) . . ?
C4 N3 N2 113.5(2) . . ?
C4 N3 Cd1 131.03(17) . . ?
N2 N3 Cd1 114.74(15) . . ?
C12 N4 N5 115.9(2) . . ?
C12 N4 Cd1 123.42(17) . 2_656 ?
N5 N4 Cd1 118.61(15) . 2_656 ?
C13 N5 N4 115.8(2) . . ?
C13 N6 C14 122.8(2) . . ?
C13 N6 H6N 120(2) . . ?
C14 N6 H6N 116(2) . . ?
C2 S1 Cd1 94.61(9) . . ?
C13 S2 Cd1 95.87(9) . 2_656 ?
O1 S3 C15 105.75(14) . . ?
O1 S3 C16 106.25(15) . . ?
C15 S3 C16 97.59(18) . . ?
N4 Cd1 N3 127.85(7) 2_656 . ?
N4 Cd1 S1 119.33(5) 2_656 . ?
N3 Cd1 S1 81.24(5) . . ?
N4 Cd1 S2 79.46(5) 2_656 2_656 ?
N3 Cd1 S2 125.78(5) . 2_656 ?
S1 Cd1 S2 129.89(3) . 2_656 ?

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
N3 C4 C5 C10 25.5(4) . . . . ?
C3 C4 C5 C10 -155.0(2) . . . . ?
N3 C4 C5 C6 -157.2(2) . . . . ?
C3 C4 C5 C6 22.3(4) . . . . ?
C10 C5 C6 C7 -2.8(4) . . . . ?
C4 C5 C6 C7 179.8(2) . . . . ?
C5 C6 C7 C8 2.0(4) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C7 C8 C9 C10 -3.4(4) . . . . ?
C7 C8 C9 C12 175.3(2) . . . . ?
C6 C5 C10 C9 0.4(4) . . . . ?
C4 C5 C10 C9 177.8(2) . . . . ?
C8 C9 C10 C5 2.6(4) . . . . ?
C12 C9 C10 C5 -176.2(2) . . . . ?
C10 C9 C12 N4 45.1(3) . . . . ?
C8 C9 C12 N4 -133.6(3) . . . . ?
C10 C9 C12 C11 -131.8(3) . . . . ?
C8 C9 C12 C11 49.5(4) . . . . ?
N2 C2 N1 C1 -6.5(4) . . . . ?
S1 C2 N1 C1 172.3(2) . . . . ?
N1 C2 N2 N3 -177.2(2) . . . . ?
S1 C2 N2 N3 4.3(4) . . . . ?
C5 C4 N3 N2 -174.4(2) . . . . ?
C3 C4 N3 N2 6.1(3) . . . . ?
C5 C4 N3 Cd1 16.3(4) . . . . ?
C3 C4 N3 Cd1 -163.18(18) . . . . ?
C2 N2 N3 C4 -165.9(2) . . . . ?
C2 N2 N3 Cd1 5.2(3) . . . . ?
C9 C12 N4 N5 -171.9(2) . . . . ?
C11 C12 N4 N5 4.7(4) . . . . ?
C9 C12 N4 Cd1 24.6(3) . . . 2_656 ?
C11 C12 N4 Cd1 -158.72(19) . . . 2_656 ?
N6 C13 N5 N4 -175.9(2) . . . . ?
S2 C13 N5 N4 5.5(4) . . . . ?
C12 N4 N5 C13 -172.4(2) . . . . ?
Cd1 N4 N5 C13 -8.1(3) 2_656 . . . ?
N5 C13 N6 C14 9.5(4) . . . . ?
S2 C13 N6 C14 -171.6(2) . . . . ?
N2 C2 S1 Cd1 -9.9(3) . . . . ?
N1 C2 S1 Cd1 171.53(19) . . . . ?
N5 C13 S2 Cd1 -0.3(3) . . . 2_656 ?
N6 C13 S2 Cd1 -178.98(18) . . . 2_656 ?
C4 N3 Cd1 N4 -78.7(2) . . . 2_656 ?
N2 N3 Cd1 N4 112.11(16) . . . 2_656 ?
C4 N3 Cd1 S1 160.7(2) . . . . ?
N2 N3 Cd1 S1 -8.41(15) . . . . ?
C4 N3 Cd1 S2 27.2(3) . . . 2_656 ?
N2 N3 Cd1 S2 -141.95(14) . . . 2_656 ?
C2 S1 Cd1 N4 -121.11(10) . . . 2_656 ?
C2 S1 Cd1 N3 7.61(10) . . . . ?
C2 S1 Cd1 S2 137.57(9) . . . 2_656 ?

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
N6 H6N O1 0.81(3) 2.30(3) 3.047(3) 154(3) .
N1 H1N O1 0.77(3) 2.22(3) 2.867(3) 142(3) 3

# END of CIF