# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1012515'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 Cd N2 O4 S2'
_chemical_formula_weight         614.98

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'

_cell_length_a                   11.5660(10)
_cell_length_b                   11.5660(10)
_cell_length_c                   16.035(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1857.7(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.22

_exptl_crystal_description       prism
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             930
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12954
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.033
_diffrn_reflns_theta_max         25.286
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2224
_reflns_number_gt                2082
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+23.9312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2224
_refine_ls_number_parameters     130
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.1960
_refine_ls_wR_factor_gt          0.1913
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.076
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.52778(14) 0.52778(14) 0.0000 0.0611(6) Uani 1 2 d S T P . .
S1 S 0.3550(5) 0.0871(5) -0.1347(3) 0.0608(12) Uani 1 1 d . . . . .
O1 O 0.496(3) 0.326(3) -0.055(2) 0.048(4) Uiso 0.4 1 d . . P . .
O1' O 0.4399(19) 0.3064(19) -0.0541(12) 0.048(4) Uiso 0.6 1 d . . P . .
O2 O 0.5956(14) 0.3837(13) 0.0513(12) 0.092(5) Uani 1 1 d . . . . .
N1 N 0.6640(16) 0.6621(18) 0.1037(12) 0.077(5) Uani 1 1 d . . . . .
C1 C 0.5265(16) 0.2955(15) -0.0005(9) 0.044(4) Uani 1 1 d . . . . .
C2 C 0.5221(13) 0.1616(10) 0.0069(8) 0.058(5) Uani 1 1 d G . . . .
C3 C 0.4547(11) 0.0649(12) -0.0537(6) 0.048(4) Uani 1 1 d G . . . .
C4 C 0.4551(13) -0.0550(11) -0.0509(7) 0.082(7) Uani 1 1 d G . . . .
H4 H 0.4100 -0.1197 -0.0915 0.099 Uiso 1 1 calc R U . . .
C5 C 0.5230(17) -0.0782(13) 0.0125(10) 0.102(8) Uiso 1 1 d G . . . .
H5 H 0.5233 -0.1584 0.0143 0.122 Uiso 1 1 calc R U . . .
C6 C 0.5904(15) 0.0185(17) 0.0731(8) 0.101(8) Uiso 1 1 d G . . . .
H6 H 0.6359 0.0030 0.1155 0.121 Uiso 1 1 calc R U . . .
C7 C 0.5900(13) 0.1384(14) 0.0703(7) 0.085(7) Uani 1 1 d G . . . .
H7 H 0.6351 0.2031 0.1109 0.102 Uiso 1 1 calc R U . . .
C8 C 0.750(4) 0.842(5) 0.210(3) 0.096(10) Uiso 0.6 1 d . . P . .
H8 H 0.7392 0.9084 0.2387 0.115 Uiso 0.6 1 d R U P . .
C8' C 0.816(7) 0.887(8) 0.160(4) 0.096(10) Uiso 0.4 1 d . . P . .
H8' H 0.8449 0.9808 0.1619 0.115 Uiso 0.4 1 d R U P . .
C9 C 0.656(4) 0.751(4) 0.137(2) 0.089(10) Uiso 0.6 1 d . . P . .
C9' C 0.726(6) 0.798(6) 0.098(4) 0.089(10) Uiso 0.4 1 d . . P . .
H9 H 0.5751 0.7382 0.1643 0.107 Uiso 0.6 1 d R U P . .
H9' H 0.7114 0.8348 0.0486 0.107 Uiso 0.4 1 d R U P . .
C10 C 0.729(2) 0.625(4) 0.1556(15) 0.113(9) Uani 1 1 d . . . . .
H10 H 0.7183 0.5404 0.1479 0.135 Uiso 1 1 calc R U . . .
C11 C 0.813(3) 0.701(4) 0.2199(18) 0.152(16) Uani 1 1 d . . . . .
H11 H 0.8356 0.6595 0.2609 0.183 Uiso 1 1 calc R U . . .
C12 C 0.853(4) 0.811(4) 0.224(2) 0.129(11) Uiso 1 1 d . . . . .
C13 C 0.953(7) 0.871(8) 0.300(4) 0.139(18) Uiso 0.5 1 d . . P . .
H13A H 1.0447 0.9041 0.2859 0.167 Uiso 1 1 d R U . . .
H13B H 0.9258 0.8044 0.3433 0.167 Uiso 1 1 d R U . . .
C13' C 0.981(7) 0.952(8) 0.259(5) 0.139(18) Uiso 0.5 1 d . . P . .
C14 C 0.917(4) 1.0000 0.3333 0.136(18) Uani 1 2 d S T P . .
H14 H 0.9375 1.0623 0.2885 0.163 Uiso 1 1 d R U . . .


_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 N1 2.283(16) . ?
Cd1 N1 2.283(16) 4 ?
Cd1 O2 2.319(15) 4 ?
Cd1 O2 2.319(15) . ?
Cd1 O1 2.35(3) . ?
Cd1 O1 2.35(3) 4 ?
Cd1 O1' 2.395(19) 4 ?
Cd1 O1' 2.395(19) . ?
Cd1 C1 2.679(15) . ?
Cd1 C1 2.679(15) 4 ?
S1 C3 1.838(10) . ?
S1 S1 2.025(10) 6_554 ?
O1 O1' 0.57(3) . ?
O1 C1 1.06(3) . ?
O1' C1 1.37(3) . ?
O2 C1 1.247(18) . ?
N1 C9 1.20(4) . ?
N1 C10 1.33(3) . ?
N1 C9' 1.37(7) . ?
C1 C2 1.529(18) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C8' 1.05(7) . ?
C8 C12 1.43(6) . ?
C8 C9 1.58(5) . ?
C8 C9' 1.84(8) . ?
C8 H8 0.9599 . ?
C8' C9' 1.43(8) . ?
C8' C12 1.56(7) . ?
C8' C9 1.77(8) . ?
C8' H8' 0.9600 . ?
C9 C9' 0.95(6) . ?
C9 H9 0.9766 . ?
C9' H9' 0.9599 . ?
C10 C11 1.39(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.11(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.58(7) . ?
C12 C13' 1.65(8) . ?
C13 C13' 1.06(9) . ?
C13 C14 1.82(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13' C14 1.64(8) . ?
C13' H13A 1.1995 . ?
C14 C13' 1.64(8) 6_675 ?
C14 C13 1.82(8) 6_675 ?
C14 H14 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
N1 Cd1 N1 93.5(10) . 4 ?
N1 Cd1 O2 113.4(7) . 4 ?
N1 Cd1 O2 82.2(6) 4 4 ?
N1 Cd1 O2 82.2(6) . . ?
N1 Cd1 O2 113.4(7) 4 . ?
O2 Cd1 O2 158.1(7) 4 . ?
N1 Cd1 O1 131.4(10) . . ?
N1 Cd1 O1 97.3(8) 4 . ?
O2 Cd1 O1 115.1(9) 4 . ?
O2 Cd1 O1 50.1(9) . . ?
N1 Cd1 O1 97.3(8) . 4 ?
N1 Cd1 O1 131.4(9) 4 4 ?
O2 Cd1 O1 50.1(9) 4 4 ?
O2 Cd1 O1 115.1(9) . 4 ?
O1 Cd1 O1 109.8(15) . 4 ?
N1 Cd1 O1' 104.6(6) . 4 ?
N1 Cd1 O1' 140.4(7) 4 4 ?
O2 Cd1 O1' 58.4(5) 4 4 ?
O2 Cd1 O1' 103.9(6) . 4 ?
O1 Cd1 O1' 96.5(9) . 4 ?
O1 Cd1 O1' 13.9(8) 4 4 ?
N1 Cd1 O1' 140.4(7) . . ?
N1 Cd1 O1' 104.6(6) 4 . ?
O2 Cd1 O1' 103.9(6) 4 . ?
O2 Cd1 O1' 58.4(5) . . ?
O1 Cd1 O1' 13.9(8) . . ?
O1 Cd1 O1' 96.5(9) 4 . ?
O1' Cd1 O1' 83.4(9) 4 . ?
N1 Cd1 C1 109.9(6) . . ?
N1 Cd1 C1 110.5(5) 4 . ?
O2 Cd1 C1 133.9(6) 4 . ?
O2 Cd1 C1 27.7(5) . . ?
O1 Cd1 C1 23.2(8) . . ?
O1 Cd1 C1 109.8(8) 4 . ?
O1' Cd1 C1 96.1(6) 4 . ?
O1' Cd1 C1 30.7(6) . . ?
N1 Cd1 C1 110.5(5) . 4 ?
N1 Cd1 C1 109.9(6) 4 4 ?
O2 Cd1 C1 27.7(5) 4 4 ?
O2 Cd1 C1 133.9(6) . 4 ?
O1 Cd1 C1 109.8(8) . 4 ?
O1 Cd1 C1 23.2(8) 4 4 ?
O1' Cd1 C1 30.7(6) 4 4 ?
O1' Cd1 C1 96.1(6) . 4 ?
C1 Cd1 C1 119.4(7) . 4 ?
C3 S1 S1 104.7(4) . 6_554 ?
O1' O1 C1 111(5) . . ?
O1' O1 Cd1 88(4) . . ?
C1 O1 Cd1 96(2) . . ?
O1 O1' C1 46(4) . . ?
O1 O1' Cd1 78(4) . . ?
C1 O1' Cd1 86.1(10) . . ?
C1 O2 Cd1 92.4(12) . . ?
C9 N1 C10 107(3) . . ?
C9 N1 C9' 43(3) . . ?
C10 N1 C9' 111(3) . . ?
C9 N1 Cd1 126(2) . . ?
C10 N1 Cd1 123.1(18) . . ?
C9' N1 Cd1 122(3) . . ?
O1 C1 O2 117(2) . . ?
O1 C1 O1' 23.1(18) . . ?
O2 C1 O1' 122.8(15) . . ?
O1 C1 C2 123(2) . . ?
O2 C1 C2 117.3(15) . . ?
O1' C1 C2 119.1(14) . . ?
O1 C1 Cd1 60.5(18) . . ?
O2 C1 Cd1 59.9(9) . . ?
O1' C1 Cd1 63.2(10) . . ?
C2 C1 Cd1 175.1(10) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 118.8(11) . . ?
C7 C2 C1 121.1(11) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 S1 121.4(7) . . ?
C4 C3 S1 118.5(7) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C8' C8 C12 76(5) . . ?
C8' C8 C9 82(5) . . ?
C12 C8 C9 110(4) . . ?
C8' C8 C9' 51(4) . . ?
C12 C8 C9' 97(4) . . ?
C9 C8 C9' 31(2) . . ?
C8' C8 H8 108.6 . . ?
C12 C8 H8 125.3 . . ?
C9 C8 H8 125.0 . . ?
C9' C8 H8 129.3 . . ?
C8 C8' C9' 94(6) . . ?
C8 C8' C12 63(5) . . ?
C9' C8' C12 111(6) . . ?
C8 C8' C9 62(4) . . ?
C9' C8' C9 32(3) . . ?
C12 C8' C9 95(4) . . ?
C8 C8' H8' 106.9 . . ?
C9' C8' H8' 124.1 . . ?
C12 C8' H8' 125.0 . . ?
C9 C8' H8' 129.3 . . ?
C9' C9 N1 78(5) . . ?
C9' C9 C8 89(5) . . ?
N1 C9 C8 125(4) . . ?
C9' C9 C8' 53(5) . . ?
N1 C9 C8' 111(4) . . ?
C8 C9 C8' 36(2) . . ?
C9' C9 H9 149.6 . . ?
N1 C9 H9 123.6 . . ?
C8 C9 H9 92.9 . . ?
C8' C9 H9 122.2 . . ?
C9 C9' N1 59(5) . . ?
C9 C9' C8' 94(6) . . ?
N1 C9' C8' 124(6) . . ?
C9 C9' C8 60(5) . . ?
N1 C9' C8 100(4) . . ?
C8' C9' C8 35(3) . . ?
C9 C9' H9' 120.0 . . ?
N1 C9' H9' 117.1 . . ?
C8' C9' H9' 118.4 . . ?
C8 C9' H9' 135.9 . . ?
N1 C10 C11 126(4) . . ?
N1 C10 H10 117.1 . . ?
C11 C10 H10 117.1 . . ?
C12 C11 C10 122(5) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C8 110(5) . . ?
C11 C12 C8' 122(5) . . ?
C8 C12 C8' 41(3) . . ?
C11 C12 C13 110(5) . . ?
C8 C12 C13 122(4) . . ?
C8' C12 C13 128(5) . . ?
C11 C12 C13' 143(5) . . ?
C8 C12 C13' 105(4) . . ?
C8' C12 C13' 92(4) . . ?
C13 C12 C13' 38(3) . . ?
C13' C13 C12 75(6) . . ?
C13' C13 C14 63(6) . . ?
C12 C13 C14 100(4) . . ?
C13' C13 H13A 72.9 . . ?
C12 C13 H13A 114.0 . . ?
C14 C13 H13A 113.8 . . ?
C13' C13 H13B 172.5 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 110.3 . . ?
C13 C13' C14 82(6) . . ?
C13 C13' C12 67(6) . . ?
C14 C13' C12 104(4) . . ?
C13 C13' H13A 49.9 . . ?
C14 C13' H13A 112.4 . . ?
C12 C13' H13A 96.9 . . ?
C13' C14 C13' 103(6) . 6_675 ?
C13' C14 C13 35(3) . . ?
C13' C14 C13 91(4) 6_675 . ?
C13' C14 C13 91(4) . 6_675 ?
C13' C14 C13 35(3) 6_675 6_675 ?
C13 C14 C13 100(5) . 6_675 ?
C13' C14 H14 74.1 . . ?
C13' C14 H14 115.5 6_675 . ?
C13 C14 H14 109.0 . . ?
C13 C14 H14 80.5 6_675 . ?

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
Cd1 O1 O1' C1 -96(3) . . . . ?
C1 O1 O1' Cd1 96(3) . . . . ?
O1' O1 C1 O2 -110(5) . . . . ?
Cd1 O1 C1 O2 -20(2) . . . . ?
Cd1 O1 C1 O1' 90(5) . . . . ?
O1' O1 C1 C2 86(5) . . . . ?
Cd1 O1 C1 C2 176.6(14) . . . . ?
O1' O1 C1 Cd1 -90(5) . . . . ?
Cd1 O2 C1 O1 20(2) . . . . ?
Cd1 O2 C1 O1' -5.9(19) . . . . ?
Cd1 O2 C1 C2 -175.5(12) . . . . ?
Cd1 O1' C1 O1 -77(5) . . . . ?
O1 O1' C1 O2 83(6) . . . . ?
Cd1 O1' C1 O2 5.7(19) . . . . ?
O1 O1' C1 C2 -108(5) . . . . ?
Cd1 O1' C1 C2 175.1(12) . . . . ?
O1 O1' C1 Cd1 77(5) . . . . ?
O1 C1 C2 C3 -12(3) . . . . ?
O2 C1 C2 C3 -175.0(13) . . . . ?
O1' C1 C2 C3 15.1(19) . . . . ?
O1 C1 C2 C7 165(2) . . . . ?
O2 C1 C2 C7 2(2) . . . . ?
O1' C1 C2 C7 -168.4(13) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 176.6(14) . . . . ?
C7 C2 C3 S1 176.1(10) . . . . ?
C1 C2 C3 S1 -7.4(13) . . . . ?
S1 S1 C3 C2 -175.3(7) 6_554 . . . ?
S1 S1 C3 C4 0.8(9) 6_554 . . . ?
C2 C3 C4 C5 0.0 . . . . ?
S1 C3 C4 C5 -176.2(10) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -176.5(15) . . . . ?
C12 C8 C8' C9' 111(5) . . . . ?
C9 C8 C8' C9' -2(5) . . . . ?
C9 C8 C8' C12 -113(4) . . . . ?
C9' C8 C8' C12 -111(5) . . . . ?
C12 C8 C8' C9 113(4) . . . . ?
C9' C8 C8' C9 2(5) . . . . ?
C10 N1 C9 C9' 102(5) . . . . ?
Cd1 N1 C9 C9' -100(5) . . . . ?
C10 N1 C9 C8 21(5) . . . . ?
C9' N1 C9 C8 -81(6) . . . . ?
Cd1 N1 C9 C8 179(3) . . . . ?
C10 N1 C9 C8' 59(4) . . . . ?
C9' N1 C9 C8' -43(5) . . . . ?
Cd1 N1 C9 C8' -143(3) . . . . ?
C8' C8 C9 C9' 3(7) . . . . ?
C12 C8 C9 C9' -69(6) . . . . ?
C8' C8 C9 N1 78(7) . . . . ?
C12 C8 C9 N1 6(6) . . . . ?
C9' C8 C9 N1 75(6) . . . . ?
C12 C8 C9 C8' -72(5) . . . . ?
C9' C8 C9 C8' -3(7) . . . . ?
C8 C8' C9 C9' -177(9) . . . . ?
C12 C8' C9 C9' -121(7) . . . . ?
C8 C8' C9 N1 -121(6) . . . . ?
C9' C8' C9 N1 56(6) . . . . ?
C12 C8' C9 N1 -65(5) . . . . ?
C9' C8' C9 C8 177(9) . . . . ?
C12 C8' C9 C8 56(4) . . . . ?
C8 C9 C9' N1 126(3) . . . . ?
C8' C9 C9' N1 128(5) . . . . ?
N1 C9 C9' C8' -128(5) . . . . ?
C8 C9 C9' C8' -2(5) . . . . ?
N1 C9 C9' C8 -126(3) . . . . ?
C8' C9 C9' C8 2(5) . . . . ?
C10 N1 C9' C9 -94(5) . . . . ?
Cd1 N1 C9' C9 110(5) . . . . ?
C9 N1 C9' C8' 72(7) . . . . ?
C10 N1 C9' C8' -21(7) . . . . ?
Cd1 N1 C9' C8' -178(5) . . . . ?
C9 N1 C9' C8 45(4) . . . . ?
C10 N1 C9' C8 -49(4) . . . . ?
Cd1 N1 C9' C8 155(2) . . . . ?
C8 C8' C9' C9 3(8) . . . . ?
C12 C8' C9' C9 66(7) . . . . ?
C8 C8' C9' N1 -52(9) . . . . ?
C12 C8' C9' N1 11(9) . . . . ?
C9 C8' C9' N1 -55(6) . . . . ?
C12 C8' C9' C8 63(5) . . . . ?
C9 C8' C9' C8 -3(8) . . . . ?
C8' C8 C9' C9 -177(9) . . . . ?
C12 C8 C9' C9 118(6) . . . . ?
C8' C8 C9' N1 139(7) . . . . ?
C12 C8 C9' N1 73(4) . . . . ?
C9 C8 C9' N1 -45(4) . . . . ?
C12 C8 C9' C8' -66(6) . . . . ?
C9 C8 C9' C8' 177(9) . . . . ?
C9 N1 C10 C11 -21(4) . . . . ?
C9' N1 C10 C11 24(5) . . . . ?
Cd1 N1 C10 C11 -179.6(19) . . . . ?
N1 C10 C11 C12 -16(6) . . . . ?
C10 C11 C12 C8 46(6) . . . . ?
C10 C11 C12 C8' 2(7) . . . . ?
C10 C11 C12 C13 -176(4) . . . . ?
C10 C11 C12 C13' -151(6) . . . . ?
C8' C8 C12 C11 -116(6) . . . . ?
C9 C8 C12 C11 -40(5) . . . . ?
C9' C8 C12 C11 -69(5) . . . . ?
C9 C8 C12 C8' 76(5) . . . . ?
C9' C8 C12 C8' 47(5) . . . . ?
C8' C8 C12 C13 112(7) . . . . ?
C9 C8 C12 C13 -172(5) . . . . ?
C9' C8 C12 C13 159(5) . . . . ?
C8' C8 C12 C13' 75(6) . . . . ?
C9 C8 C12 C13' 151(4) . . . . ?
C9' C8 C12 C13' 122(4) . . . . ?
C8 C8' C12 C11 85(7) . . . . ?
C9' C8' C12 C11 0(8) . . . . ?
C9 C8' C12 C11 30(6) . . . . ?
C9' C8' C12 C8 -84(6) . . . . ?
C9 C8' C12 C8 -55(4) . . . . ?
C8 C8' C12 C13 -98(6) . . . . ?
C9' C8' C12 C13 178(5) . . . . ?
C9 C8' C12 C13 -153(5) . . . . ?
C8 C8' C12 C13' -111(5) . . . . ?
C9' C8' C12 C13' 165(6) . . . . ?
C9 C8' C12 C13' -166(4) . . . . ?
C11 C12 C13 C13' 156(7) . . . . ?
C8 C12 C13 C13' -72(8) . . . . ?
C8' C12 C13 C13' -21(8) . . . . ?
C11 C12 C13 C14 -145(4) . . . . ?
C8 C12 C13 C14 -13(6) . . . . ?
C8' C12 C13 C14 38(7) . . . . ?
C13' C12 C13 C14 59(6) . . . . ?
C12 C13 C13' C14 109(3) . . . . ?
C14 C13 C13' C12 -109(3) . . . . ?
C11 C12 C13' C13 -39(10) . . . . ?
C8 C12 C13' C13 124(6) . . . . ?
C8' C12 C13' C13 163(7) . . . . ?
C11 C12 C13' C14 -114(8) . . . . ?
C8 C12 C13' C14 50(5) . . . . ?
C8' C12 C13' C14 89(5) . . . . ?
C13 C12 C13' C14 -74(6) . . . . ?
C13 C13' C14 C13' 73(6) . . . 6_675 ?
C12 C13' C14 C13' 137(6) . . . 6_675 ?
C12 C13' C14 C13 64(6) . . . . ?
C13 C13' C14 C13 106(7) . . . 6_675 ?
C12 C13' C14 C13 170(5) . . . 6_675 ?
C12 C13 C14 C13' -67(6) . . . . ?
C13' C13 C14 C13' -111(7) . . . 6_675 ?
C12 C13 C14 C13' -179(5) . . . 6_675 ?
C13' C13 C14 C13 -77(6) . . . 6_675 ?
C12 C13 C14 C13 -145(5) . . . 6_675 ?

_refine_diff_density_max         0.996
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.143


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1012516'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 Cd N2 O4 S2'
_chemical_formula_weight         614.98

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   11.684(4)
_cell_length_b                   11.684(4)
_cell_length_c                   16.157(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1910.1(17)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10479
_cell_measurement_theta_min      3.225
_cell_measurement_theta_max      27.475

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             930
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.058
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17044
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_av_R_equivalents  0.1141
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.488
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             2714
_reflns_number_gt                1722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.678
_reflns_Friedel_fraction_max     0.873
_reflns_Friedel_fraction_full    0.935

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+6.5605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 419 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2714
_refine_ls_number_parameters     152
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0930
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.025
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.47461(12) 1.0000 0.1667 0.0805(5) Uani 1 2 d S T P . .
S1 S 0.6459(4) 0.7333(3) 0.0315(2) 0.0857(12) Uani 1 1 d . . . . .
O1 O 0.390(2) 0.785(2) 0.1925(13) 0.090(5) Uiso 0.5 1 d . . P . .
O1' O 0.424(2) 0.792(2) 0.2309(14) 0.090(5) Uiso 0.5 1 d . . P . .
O2 O 0.517(2) 0.846(3) 0.1099(15) 0.082(4) Uiso 0.5 1 d . U P . .
O2' O 0.577(2) 0.877(3) 0.1132(13) 0.082(4) Uiso 0.5 1 d . U P . .
N1 N 0.3452(13) 1.0044(14) 0.0629(9) 0.099(4) Uani 1 1 d . . . . .
C1 C 0.4800(16) 0.7752(14) 0.1579(10) 0.077(4) Uani 1 1 d . U . . .
C2 C 0.4763(14) 0.6408(16) 0.1684(9) 0.075(4) Uani 1 1 d . . . . .
C3 C 0.4087(17) 0.5561(17) 0.2319(11) 0.097(6) Uani 1 1 d . . . . .
H3 H 0.3644 0.5772 0.2715 0.117 Uiso 1 1 calc R U . . .
C4 C 0.409(2) 0.4378(18) 0.2350(11) 0.120(7) Uani 1 1 d . . . . .
H4 H 0.3671 0.3811 0.2832 0.144 Uiso 1 1 calc R U . . .
C5 C 0.456(4) 0.384(4) 0.168(2) 0.096(8) Uiso 0.5 1 d . . P . .
H5A H 0.4351 0.2928 0.1614 0.116 Uiso 0.5 1 d R U P . .
C5' C 0.498(4) 0.421(4) 0.194(2) 0.096(8) Uiso 0.5 1 d . . P . .
H5B H 0.5320 0.3664 0.2140 0.116 Uiso 0.5 1 d R U P . .
C6 C 0.5402(16) 0.4923(15) 0.1164(9) 0.093(5) Uani 1 1 d . . . . .
H6 H 0.6085 0.4845 0.0857 0.111 Uiso 1 1 calc R U . . .
C7 C 0.5446(14) 0.6171(13) 0.1107(8) 0.071(4) Uani 1 1 d . . . . .
C8 C 0.137(8) 0.930(7) 0.013(4) 0.112(8) Uani 0.3 1 d . . P . .
H8A H 0.0439 0.8762 0.0216 0.134 Uiso 0.3 1 d R U P . .
C8' C 0.156(3) 0.907(3) -0.0365(14) 0.112(8) Uani 0.7 1 d . . P . .
H8B H 0.0751 0.8324 -0.0553 0.134 Uiso 0.7 1 d R U P . .
C9 C 0.219(4) 0.924(3) 0.058(2) 0.104(8) Uiso 0.5 1 d . . P . .
H9A H 0.1875 0.8487 0.0937 0.124 Uiso 0.5 1 d R U P . .
C9' C 0.256(3) 0.899(4) 0.024(2) 0.104(8) Uiso 0.5 1 d . . P . .
H9B H 0.2537 0.8161 0.0328 0.124 Uiso 0.5 1 d R U P . .
C10 C 0.376(3) 1.105(3) 0.0157(14) 0.147(7) Uiso 1 1 d . . . . .
H10 H 0.4601 1.1773 0.0244 0.176 Uiso 1 1 calc R U . . .
C11 C 0.298(3) 1.125(2) -0.0499(14) 0.144(8) Uani 1 1 d . . . . .
H11 H 0.3254 1.2019 -0.0804 0.173 Uiso 1 1 calc R U . . .
C12 C 0.194(3) 1.024(2) -0.0566(14) 0.127(8) Uani 1 1 d . . . . .
C13 C 0.137(4) 1.059(4) -0.145(3) 0.125(10) Uiso 0.5 1 d . . P . .
H13A H 0.2001 1.0869 -0.1890 0.150 Uiso 0.5 1 d R U P . .
H13B H 0.1160 1.1275 -0.1337 0.150 Uiso 0.5 1 d R U P . .
C13' C 0.070(4) 1.041(4) -0.099(2) 0.125(10) Uiso 0.5 1 d . . P . .
H13C H 0.1081 1.1235 -0.1279 0.150 Uiso 0.5 1 d R U P . .
H13' H 0.0095 1.0387 -0.0580 0.150 Uiso 0.5 1 d R U P . .
C14 C 0.0000 0.920(2) -0.1667 0.160(15) Uani 1 2 d S T P . .
H14A H -0.0091 0.8361 -0.1519 0.192 Uiso 0.5 1 d R U P . .
H14B H -0.0584 0.9203 -0.2083 0.192 Uiso 0.5 1 d R U P . .


_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 O1 2.23(2) . ?
Cd1 O1 2.23(2) 5_675 ?
Cd1 N1 2.275(14) 5_675 ?
Cd1 N1 2.275(14) . ?
Cd1 O2 2.29(2) 5_675 ?
Cd1 O2 2.29(2) . ?
Cd1 O1' 2.43(2) . ?
Cd1 O1' 2.43(2) 5_675 ?
Cd1 O2' 2.44(2) . ?
Cd1 O2' 2.44(2) 5_675 ?
Cd1 C1 2.663(12) . ?
Cd1 C1 2.663(12) 5_675 ?
S1 C7 1.810(13) . ?
S1 S1 2.042(8) 4 ?
O1 O1' 0.72(3) . ?
O1 C1 1.25(2) . ?
O1' C1 1.41(3) . ?
O2 O2' 0.60(3) . ?
O2 C1 1.06(2) . ?
O2' C1 1.37(3) . ?
N1 C10 1.30(2) . ?
N1 C9 1.30(4) . ?
N1 C9' 1.31(4) . ?
C1 C2 1.558(19) . ?
C2 C7 1.343(18) . ?
C2 C3 1.369(19) . ?
C3 C4 1.38(2) . ?
C4 C5' 1.33(4) . ?
C4 C5 1.49(4) . ?
C5 C5' 0.63(5) . ?
C5 C6 1.42(4) . ?
C5' C6 1.46(4) . ?
C6 C7 1.435(18) . ?
C8 C8' 0.90(6) . ?
C8 C9 1.22(7) . ?
C8 C12 1.48(7) . ?
C8 C9' 1.61(9) . ?
C8' C12 1.25(3) . ?
C8' C9' 1.56(4) . ?
C8' C9 1.66(4) . ?
C9 C9' 0.85(5) . ?
C10 C11 1.49(3) . ?
C11 C12 1.21(3) . ?
C12 C13' 1.69(4) . ?
C12 C13 1.71(5) . ?
C13 C13' 1.02(5) . ?
C13 C14 1.65(4) . ?
C13' C14 1.65(4) . ?
C14 C13' 1.65(4) 6_554 ?
C14 C13 1.65(4) 6_554 ?

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 Cd1 O1 166.4(12) . 5_675 ?
O1 Cd1 N1 85.6(7) . 5_675 ?
O1 Cd1 N1 103.7(7) 5_675 5_675 ?
O1 Cd1 N1 103.7(7) . . ?
O1 Cd1 N1 85.6(7) 5_675 . ?
N1 Cd1 N1 95.0(7) 5_675 . ?
O1 Cd1 O2 121.2(9) . 5_675 ?
O1 Cd1 O2 48.5(8) 5_675 5_675 ?
N1 Cd1 O2 97.5(6) 5_675 5_675 ?
N1 Cd1 O2 134.1(8) . 5_675 ?
O1 Cd1 O2 48.5(8) . . ?
O1 Cd1 O2 121.2(9) 5_675 . ?
N1 Cd1 O2 134.1(8) 5_675 . ?
N1 Cd1 O2 97.5(6) . . ?
O2 Cd1 O2 104.6(11) 5_675 . ?
O1 Cd1 O1' 17.2(7) . . ?
O1 Cd1 O1' 153.4(7) 5_675 . ?
N1 Cd1 O1' 80.9(7) 5_675 . ?
N1 Cd1 O1' 120.4(6) . . ?
O2 Cd1 O1' 105.2(8) 5_675 . ?
O2 Cd1 O1' 54.8(9) . . ?
O1 Cd1 O1' 153.4(7) . 5_675 ?
O1 Cd1 O1' 17.2(7) 5_675 5_675 ?
N1 Cd1 O1' 120.4(6) 5_675 5_675 ?
N1 Cd1 O1' 80.9(7) . 5_675 ?
O2 Cd1 O1' 54.8(9) 5_675 5_675 ?
O2 Cd1 O1' 105.2(9) . 5_675 ?
O1' Cd1 O1' 150.2(11) . 5_675 ?
O1 Cd1 O2' 58.4(9) . . ?
O1 Cd1 O2' 109.7(8) 5_675 . ?
N1 Cd1 O2' 141.4(7) 5_675 . ?
N1 Cd1 O2' 106.1(6) . . ?
O2 Cd1 O2' 90.6(8) 5_675 . ?
O2 Cd1 O2' 14.3(9) . . ?
O1' Cd1 O2' 60.6(7) . . ?
O1' Cd1 O2' 95.0(8) 5_675 . ?
O1 Cd1 O2' 109.7(8) . 5_675 ?
O1 Cd1 O2' 58.4(9) 5_675 5_675 ?
N1 Cd1 O2' 106.1(6) 5_675 5_675 ?
N1 Cd1 O2' 141.4(7) . 5_675 ?
O2 Cd1 O2' 14.3(9) 5_675 5_675 ?
O2 Cd1 O2' 90.6(8) . 5_675 ?
O1' Cd1 O2' 95.0(8) . 5_675 ?
O1' Cd1 O2' 60.6(8) 5_675 5_675 ?
O2' Cd1 O2' 76.8(11) . 5_675 ?
O1 Cd1 C1 27.8(6) . . ?
O1 Cd1 C1 139.6(7) 5_675 . ?
N1 Cd1 C1 111.8(5) 5_675 . ?
N1 Cd1 C1 109.1(5) . . ?
O2 Cd1 C1 106.7(7) 5_675 . ?
O2 Cd1 C1 23.1(6) . . ?
O1' Cd1 C1 31.7(6) . . ?
O1' Cd1 C1 125.8(6) 5_675 . ?
O2' Cd1 C1 30.8(7) . . ?
O2' Cd1 C1 92.8(7) 5_675 . ?
O1 Cd1 C1 139.6(7) . 5_675 ?
O1 Cd1 C1 27.8(6) 5_675 5_675 ?
N1 Cd1 C1 109.1(5) 5_675 5_675 ?
N1 Cd1 C1 111.8(5) . 5_675 ?
O2 Cd1 C1 23.1(6) 5_675 5_675 ?
O2 Cd1 C1 106.7(7) . 5_675 ?
O1' Cd1 C1 125.8(6) . 5_675 ?
O1' Cd1 C1 31.7(6) 5_675 5_675 ?
O2' Cd1 C1 92.8(7) . 5_675 ?
O2' Cd1 C1 30.8(7) 5_675 5_675 ?
C1 Cd1 C1 117.7(7) . 5_675 ?
C7 S1 S1 106.2(5) . 4 ?
O1' O1 C1 87(3) . . ?
O1' O1 Cd1 97(3) . . ?
C1 O1 Cd1 95.8(14) . . ?
O1 O1' C1 62(3) . . ?
O1 O1' Cd1 66(3) . . ?
C1 O1' Cd1 83.5(12) . . ?
O2' O2 C1 108(5) . . ?
O2' O2 Cd1 97(4) . . ?
C1 O2 Cd1 98.9(17) . . ?
O2 O2' C1 47(4) . . ?
O2 O2' Cd1 69(4) . . ?
C1 O2' Cd1 83.8(10) . . ?
C10 N1 C9 109(2) . . ?
C10 N1 C9' 108(2) . . ?
C9 N1 C9' 37.9(19) . . ?
C10 N1 Cd1 124.7(15) . . ?
C9 N1 Cd1 124(2) . . ?
C9' N1 Cd1 124(2) . . ?
O2 C1 O1 107(2) . . ?
O2 C1 O2' 24.8(17) . . ?
O1 C1 O2' 121.4(16) . . ?
O2 C1 O1' 122.9(19) . . ?
O1 C1 O1' 30.7(13) . . ?
O2' C1 O1' 123.8(15) . . ?
O2 C1 C2 131(2) . . ?
O1 C1 C2 116.5(18) . . ?
O2' C1 C2 122.1(14) . . ?
O1' C1 C2 105.7(16) . . ?
O2 C1 Cd1 58.1(14) . . ?
O1 C1 Cd1 56.4(11) . . ?
O2' C1 Cd1 65.4(10) . . ?
O1' C1 Cd1 64.8(10) . . ?
C2 C1 Cd1 170.4(12) . . ?
C7 C2 C3 124.0(16) . . ?
C7 C2 C1 114.4(14) . . ?
C3 C2 C1 121.7(15) . . ?
C2 C3 C4 117.4(16) . . ?
C5' C4 C3 122(2) . . ?
C5' C4 C5 25(2) . . ?
C3 C4 C5 126(2) . . ?
C5' C5 C6 80(6) . . ?
C5' C5 C4 62(6) . . ?
C6 C5 C4 106(3) . . ?
C5 C5' C4 93(7) . . ?
C5 C5' C6 75(6) . . ?
C4 C5' C6 114(3) . . ?
C5 C6 C7 127(2) . . ?
C5 C6 C5' 25(2) . . ?
C7 C6 C5' 117.8(19) . . ?
C2 C7 C6 116.2(13) . . ?
C2 C7 S1 124.7(12) . . ?
C6 C7 S1 119.0(11) . . ?
C8' C8 C9 102(8) . . ?
C8' C8 C12 58(5) . . ?
C9 C8 C12 115(6) . . ?
C8' C8 C9' 71(6) . . ?
C9 C8 C9' 31(3) . . ?
C12 C8 C9' 98(5) . . ?
C8 C8' C12 85(6) . . ?
C8 C8' C9' 76(6) . . ?
C12 C8' C9' 111(3) . . ?
C8 C8' C9 46(6) . . ?
C12 C8' C9 102(2) . . ?
C9' C8' C9 30.3(18) . . ?
C9' C9 C8 101(5) . . ?
C9' C9 N1 72(4) . . ?
C8 C9 N1 129(5) . . ?
C9' C9 C8' 68(4) . . ?
C8 C9 C8' 32(4) . . ?
N1 C9 C8' 115(3) . . ?
C9 C9' N1 70(4) . . ?
C9 C9' C8' 81(4) . . ?
N1 C9' C8' 120(3) . . ?
C9 C9' C8 48(4) . . ?
N1 C9' C8 102(4) . . ?
C8' C9' C8 33(2) . . ?
N1 C10 C11 130(2) . . ?
C12 C11 C10 108(3) . . ?
C11 C12 C8' 133(3) . . ?
C11 C12 C8 121(4) . . ?
C8' C12 C8 37(3) . . ?
C11 C12 C13' 115(3) . . ?
C8' C12 C13' 112(3) . . ?
C8 C12 C13' 108(4) . . ?
C11 C12 C13 100(3) . . ?
C8' C12 C13 121(2) . . ?
C8 C12 C13 137(4) . . ?
C13' C12 C13 34.8(18) . . ?
C13' C13 C14 72(4) . . ?
C13' C13 C12 72(3) . . ?
C14 C13 C12 104(3) . . ?
C13 C13' C14 72(4) . . ?
C13 C13' C12 73(4) . . ?
C14 C13' C12 105(2) . . ?
C13' C14 C13' 105(3) 6_554 . ?
C13' C14 C13 35.9(19) 6_554 6_554 ?
C13' C14 C13 101(2) . 6_554 ?
C13' C14 C13 101(2) 6_554 . ?
C13' C14 C13 35.9(18) . . ?
C13 C14 C13 120(4) 6_554 . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.065

