# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_RT
_database_code_depnum_ccdc_archive 'CCDC 1552699'
_audit_update_record             
;
2017-05-28 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 Cd N3 O P S3'
_chemical_formula_sum            'C7 Cd N3 O P S3'
_chemical_formula_weight         381.66

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'
P P 0.1023 0.0942 '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   'P m c n'
_space_group_name_Hall           '-P 2n 2a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.411(2)
_cell_length_b                   13.112(3)
_cell_length_c                   10.711(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1462.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1596
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.47

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    2.013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_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  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9672
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1760
_reflns_number_gt                1596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'

_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)+(0.0590P)²+2.0840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0118(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1760
_refine_ls_number_parameters     99
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.002
_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 0.0842(4) 0.6752(4) -0.1871(4) 0.0515(10) Uani 1 1 d . . .
C2 C 0.2500 0.6044(4) 0.3588(5) 0.0479(14) Uani 1 2 d S . .
C5 C 0.2500 0.2332(7) 0.6865(16) 0.119(5) Uani 1 2 d S A .
Cd1 Cd 0.2500 0.71483(3) 0.08103(4) 0.0460(2) Uani 1 2 d S . .
N1 N 0.0937(6) 0.7919(4) 0.2126(4) 0.0799(15) Uani 1 1 d . . .
N2 N 0.2500 0.8543(4) -0.0468(5) 0.0618(15) Uani 1 2 d S . .
P1 P 0.2500 0.36476(13) 0.6537(2) 0.0596(5) Uani 1 2 d SD . .
S1 S 0.06082(16) 0.62225(13) -0.05169(13) 0.0774(5) Uani 1 1 d . . .
S2 S 0.2500 0.54412(13) 0.22501(16) 0.0790(7) Uani 1 2 d S . .
O1 O 0.2500 0.3927(17) 0.877(2) 0.280(12) Uani 1 2 d S . .
C3 C 0.168(3) 0.426(2) 0.783(2) 0.185(13) Uani 0.50 1 d PD . .
C4A C 0.103(2) 0.424(2) 0.615(4) 0.155(14) Uani 0.51 1 d PD A 1
C4B C 0.120(2) 0.390(2) 0.548(3) 0.169(18) Uani 0.49 1 d PD A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.162(6) 8_575 ?
C1 S1 1.626(5) . ?
C2 N2 1.147(8) 2_565 ?
C2 S2 1.636(6) . ?
C5 P1 1.761(9) . ?
Cd1 N2 2.284(6) . ?
Cd1 N1 2.377(5) . ?
Cd1 N1 2.377(5) 7_655 ?
Cd1 S1 2.7154(15) 7_655 ?
Cd1 S1 2.7154(15) . ?
Cd1 S2 2.7183(18) . ?
N1 C1 1.162(6) 8_576 ?
N2 C2 1.147(8) 2_564 ?
P1 C4A 1.770(15) 7_655 ?
P1 C4A 1.770(15) . ?
P1 C4B 1.795(17) . ?
P1 C4B 1.795(17) 7_655 ?
P1 C3 1.813(16) . ?
P1 C3 1.813(16) 7_655 ?
O1 C3 1.39(3) . ?
O1 C3 1.39(3) 7_655 ?
C3 C3 1.71(6) 7_655 ?

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 S1 174.8(5) 8_575 . ?
N2 C2 S2 179.3(5) 2_565 . ?
N2 Cd1 N1 90.87(16) . . ?
N2 Cd1 N1 90.87(16) . 7_655 ?
N1 Cd1 N1 86.4(3) . 7_655 ?
N2 Cd1 S1 92.53(10) . 7_655 ?
N1 Cd1 S1 175.22(14) . 7_655 ?
N1 Cd1 S1 90.22(15) 7_655 7_655 ?
N2 Cd1 S1 92.53(10) . . ?
N1 Cd1 S1 90.22(15) . . ?
N1 Cd1 S1 175.22(14) 7_655 . ?
S1 Cd1 S1 92.99(8) 7_655 . ?
N2 Cd1 S2 177.74(14) . . ?
N1 Cd1 S2 90.78(12) . . ?
N1 Cd1 S2 90.78(12) 7_655 . ?
S1 Cd1 S2 85.92(4) 7_655 . ?
S1 Cd1 S2 85.92(4) . . ?
C1 N1 Cd1 139.8(5) 8_576 . ?
C2 N2 Cd1 155.0(5) 2_564 . ?
C5 P1 C4A 118.7(12) . 7_655 ?
C5 P1 C4A 118.7(12) . . ?
C4A P1 C4A 120(2) 7_655 . ?
C5 P1 C4B 107.9(9) . . ?
C4A P1 C4B 114.8(11) 7_655 . ?
C4A P1 C4B 28.0(18) . . ?
C5 P1 C4B 107.9(9) . 7_655 ?
C4A P1 C4B 28.0(18) 7_655 7_655 ?
C4A P1 C4B 114.8(11) . 7_655 ?
C4B P1 C4B 98(2) . 7_655 ?
C5 P1 C3 106.4(13) . . ?
C4A P1 C3 113.1(15) 7_655 . ?
C4A P1 C3 65.0(16) . . ?
C4B P1 C3 92.6(17) . . ?
C4B P1 C3 138.9(15) 7_655 . ?
C5 P1 C3 106.4(13) . 7_655 ?
C4A P1 C3 65.0(16) 7_655 7_655 ?
C4A P1 C3 113.1(15) . 7_655 ?
C4B P1 C3 138.9(15) . 7_655 ?
C4B P1 C3 92.6(17) 7_655 7_655 ?
C3 P1 C3 56(2) . 7_655 ?
C1 S1 Cd1 99.63(16) . . ?
C2 S2 Cd1 95.7(2) . . ?
C3 O1 C3 76(3) . 7_655 ?
O1 C3 C3 52.2(14) . 7_655 ?
O1 C3 P1 97(2) . . ?
C3 C3 P1 61.9(11) 7_655 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_LT
_database_code_depnum_ccdc_archive 'CCDC 1552698'
_audit_update_record             
;
2017-05-28 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H24 Cd2 N6 O2 P2 S6'
_chemical_formula_sum            'C14 H24 Cd2 N6 O2 P2 S6'
_chemical_formula_weight         787.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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   'p 21'

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

_cell_length_a                   10.395(6)
_cell_length_b                   13.176(7)
_cell_length_c                   10.742(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.12(4)
_cell_angle_gamma                90.00
_cell_volume                     1470.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    2656
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(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  'Rigaku, SCXmini'
_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            8587
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.1433
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5178
_reflns_number_gt                2656
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_number_reflns         4947
_refine_ls_number_parameters     181
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0980
_refine_ls_wR_factor_ref         0.2945
_refine_ls_wR_factor_gt          0.2511
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.26238(12) 0.73926(8) 0.16826(10) 0.0353(3) Uani 1 1 d U . .
Cd2 Cd 0.25817(16) 0.81563(8) 0.66711(10) 0.0433(4) Uani 1 1 d U . .
S4 S 0.2624(6) 0.9868(3) 0.5228(4) 0.0524(15) Uani 1 1 d U . .
P2 P 0.2498(5) 0.1627(4) 0.1012(5) 0.0446(13) Uani 1 1 d U . .
S6 S 0.0719(6) 0.9110(5) 0.7978(4) 0.0708(15) Uani 1 1 d U . .
S1 S 0.0755(5) 0.6456(4) 0.3045(4) 0.0468(12) Uani 1 1 d U . .
S2 S 0.4549(5) 0.6511(5) 0.3026(4) 0.0590(13) Uani 1 1 d U . .
S5 S 0.4557(6) 0.9038(4) 0.7990(4) 0.0571(14) Uani 1 1 d U . .
S3 S 0.2540(6) 0.5696(4) 0.0216(5) 0.0615(11) Uani 1 1 d U . .
P1 P 0.2483(5) 0.3930(4) 0.6008(5) 0.0445(14) Uani 1 1 d U . .
N1 N 0.1015(14) 0.7334(11) 0.5224(11) 0.0393(10) Uani 1 1 d U . .
N6 N 0.0937(12) 0.8079(12) 0.0329(12) 0.035(2) Uani 1 1 d U . .
N2 N 0.3930(14) 0.7302(11) 0.5396(11) 0.0393(10) Uani 1 1 d U . .
N5 N 0.4083(13) 0.8069(12) 0.0299(13) 0.042(3) Uani 1 1 d U . .
N4 N 0.2454(12) 0.8876(11) 0.2832(11) 0.032(2) Uani 1 1 d U . .
N3 N 0.2557(13) 0.6800(12) 0.7987(12) 0.0393(10) Uani 1 1 d U . .
C4 C 0.2502(17) 0.9214(14) 0.3813(15) 0.0393(10) Uani 1 1 d U . .
C2 C 0.4293(18) 0.7023(14) 0.4431(14) 0.0393(10) Uani 1 1 d U . .
C3 C 0.2584(17) 0.6271(14) -0.1098(14) 0.0393(10) Uani 1 1 d U . .
C1 C 0.0808(18) 0.6997(14) 0.4311(14) 0.0393(10) Uani 1 1 d U . .
C5 C 0.4309(19) 0.8507(14) 0.9337(15) 0.0393(10) Uani 1 1 d U . .
C6 C 0.1064(18) 0.8539(14) 0.9438(14) 0.0393(10) Uani 1 1 d U . .
C7 C 0.211(2) 0.2709(16) 0.5243(17) 0.0615(11) Uani 1 1 d U . .
H7A H 0.2864 0.2264 0.5371 0.074 Uiso 1 1 calc R . .
H7B H 0.1398 0.2395 0.5668 0.074 Uiso 1 1 calc R . .
C12 C 0.220(2) 0.2979(15) 0.0751(18) 0.0615(11) Uani 1 1 d U . .
H12A H 0.1990 0.3299 0.1531 0.092 Uiso 1 1 calc R . .
H12B H 0.1484 0.3062 0.0153 0.092 Uiso 1 1 calc R . .
H12C H 0.2962 0.3293 0.0430 0.092 Uiso 1 1 calc R . .
C13 C 0.114(2) 0.1154(16) 0.1722(17) 0.0615(11) Uani 1 1 d U . .
H13A H 0.1115 0.1419 0.2563 0.092 Uiso 1 1 calc R . .
H13B H 0.1189 0.0419 0.1751 0.092 Uiso 1 1 calc R . .
H13C H 0.0376 0.1360 0.1248 0.092 Uiso 1 1 calc R . .
O1 O 0.1825(15) 0.2731(10) 0.4084(11) 0.0615(11) Uani 1 1 d U . .
H1C H 0.1074 0.3145 0.3943 0.092 Uiso 1 1 d R . .
O2 O 0.1898(15) 0.1376(11) -0.1469(12) 0.0615(11) Uani 1 1 d U . .
H2B H 0.1330 0.0957 -0.1243 0.092 Uiso 1 1 d R . .
C11 C 0.285(2) 0.1284(16) -0.0568(17) 0.0615(11) Uani 1 1 d U . .
H11A H 0.3576 0.1698 -0.0819 0.074 Uiso 1 1 calc R . .
H11B H 0.3133 0.0576 -0.0561 0.074 Uiso 1 1 calc R . .
C14 C 0.378(2) 0.0969(16) 0.1467(18) 0.0615(11) Uani 1 1 d U . .
H14A H 0.3885 0.1006 0.2366 0.092 Uiso 1 1 calc R . .
H14B H 0.4531 0.1246 0.1087 0.092 Uiso 1 1 calc R . .
H14C H 0.3663 0.0266 0.1215 0.092 Uiso 1 1 calc R . .
C9 C 0.113(2) 0.4628(16) 0.5998(18) 0.0615(11) Uani 1 1 d U . .
H9A H 0.0877 0.4803 0.5146 0.092 Uiso 1 1 calc R . .
H9B H 0.1283 0.5245 0.6475 0.092 Uiso 1 1 calc R . .
H9C H 0.0448 0.4241 0.6367 0.092 Uiso 1 1 calc R . .
C10 C 0.345(2) 0.4621(16) 0.4851(17) 0.0615(11) Uani 1 1 d U . .
H10A H 0.2937 0.4709 0.4084 0.092 Uiso 1 1 calc R . .
H10B H 0.4216 0.4234 0.4684 0.092 Uiso 1 1 calc R . .
H10C H 0.3692 0.5281 0.5183 0.092 Uiso 1 1 calc R . .
C8 C 0.307(2) 0.3545(16) 0.7603(17) 0.0615(11) Uani 1 1 d U . .
H8A H 0.3366 0.4139 0.8061 0.092 Uiso 1 1 calc R . .
H8B H 0.3773 0.3066 0.7539 0.092 Uiso 1 1 calc R . .
H8C H 0.2372 0.3228 0.8036 0.092 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N4 2.323(14) . ?
Cd1 N5 2.339(14) . ?
Cd1 N6 2.412(13) . ?
Cd1 S2 2.687(5) . ?
Cd1 S3 2.734(6) . ?
Cd1 S1 2.765(5) . ?
Cd2 N3 2.279(14) . ?
Cd2 N2 2.291(14) . ?
Cd2 N1 2.461(14) . ?
Cd2 S5 2.713(6) . ?
Cd2 S6 2.739(6) . ?
Cd2 S4 2.738(5) . ?
S4 C4 1.748(17) . ?
P2 C14 1.64(2) . ?
P2 C13 1.74(2) . ?
P2 C11 1.81(2) . ?
P2 C12 1.83(2) . ?
S6 C6 1.764(16) . ?
S1 C1 1.535(17) . ?
S2 C2 1.683(17) . ?
S5 C5 1.636(17) . ?
S3 C3 1.603(16) . ?
P1 C9 1.68(2) . ?
P1 C7 1.84(2) . ?
P1 C10 1.86(2) . ?
P1 C8 1.87(2) . ?
N1 C1 1.09(2) . ?
N6 C6 1.14(2) 1_554 ?
N2 C2 1.18(2) . ?
N5 C5 1.21(2) 1_554 ?
N4 C4 1.14(2) . ?
N3 C3 1.20(2) 1_556 ?
C3 N3 1.20(2) 1_554 ?
C5 N5 1.21(2) 1_556 ?
C6 N6 1.14(2) 1_556 ?
C7 O1 1.27(2) . ?
O2 C11 1.36(2) . ?

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
N4 Cd1 N5 94.6(5) . . ?
N4 Cd1 N6 86.4(5) . . ?
N5 Cd1 N6 87.0(5) . . ?
N4 Cd1 S2 98.5(3) . . ?
N5 Cd1 S2 91.1(4) . . ?
N6 Cd1 S2 174.9(4) . . ?
N4 Cd1 S3 173.3(4) . . ?
N5 Cd1 S3 87.3(4) . . ?
N6 Cd1 S3 87.3(4) . . ?
S2 Cd1 S3 87.89(18) . . ?
N4 Cd1 S1 91.5(3) . . ?
N5 Cd1 S1 172.3(4) . . ?
N6 Cd1 S1 88.7(3) . . ?
S2 Cd1 S1 92.68(17) . . ?
S3 Cd1 S1 86.11(17) . . ?
N3 Cd2 N2 90.4(5) . . ?
N3 Cd2 N1 91.4(5) . . ?
N2 Cd2 N1 79.1(5) . . ?
N3 Cd2 S5 92.1(4) . . ?
N2 Cd2 S5 93.1(4) . . ?
N1 Cd2 S5 171.5(3) . . ?
N3 Cd2 S6 91.0(4) . . ?
N2 Cd2 S6 172.6(4) . . ?
N1 Cd2 S6 93.5(4) . . ?
S5 Cd2 S6 94.11(19) . . ?
N3 Cd2 S4 176.1(4) . . ?
N2 Cd2 S4 92.5(4) . . ?
N1 Cd2 S4 91.7(3) . . ?
S5 Cd2 S4 85.14(16) . . ?
S6 Cd2 S4 86.50(17) . . ?
C4 S4 Cd2 94.8(6) . . ?
C14 P2 C13 109.7(10) . . ?
C14 P2 C11 87.7(10) . . ?
C13 P2 C11 121.0(10) . . ?
C14 P2 C12 133.7(11) . . ?
C13 P2 C12 106.3(11) . . ?
C11 P2 C12 98.0(10) . . ?
C6 S6 Cd2 97.8(7) . . ?
C1 S1 Cd1 105.0(7) . . ?
C2 S2 Cd1 99.7(6) . . ?
C5 S5 Cd2 97.9(7) . . ?
C3 S3 Cd1 96.9(7) . . ?
C9 P1 C7 108.4(11) . . ?
C9 P1 C10 101.5(10) . . ?
C7 P1 C10 103.7(10) . . ?
C9 P1 C8 113.6(10) . . ?
C7 P1 C8 103.1(9) . . ?
C10 P1 C8 125.4(10) . . ?
C1 N1 Cd2 148.3(14) . . ?
C6 N6 Cd1 126.8(13) 1_554 . ?
C2 N2 Cd2 154.8(13) . . ?
C5 N5 Cd1 150.8(13) 1_554 . ?
C4 N4 Cd1 144.7(13) . . ?
C3 N3 Cd2 163.7(14) 1_556 . ?
N4 C4 S4 173.1(16) . . ?
N2 C2 S2 169.3(17) . . ?
N3 C3 S3 172.2(17) 1_554 . ?
N1 C1 S1 170.2(18) . . ?
N5 C5 S5 176.1(18) 1_556 . ?
N6 C6 S6 160.6(17) 1_556 . ?
O1 C7 P1 117.1(15) . . ?
O2 C11 P2 118.8(16) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.283
_refine_diff_density_min         -2.229
_refine_diff_density_rms         0.387
