# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_168a
_database_code_depnum_ccdc_archive 'CCDC 1576002'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-02 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            'C48 H64 Cd4 N16 O4 S8'
_chemical_formula_weight         1635.23

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.3871(10)
_cell_length_b                   16.0371(9)
_cell_length_c                   22.7948(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6356.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5588
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_F_000             3264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.637
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.745
_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 APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35276
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.787
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5588
_reflns_number_gt                4438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       SMART
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5588
_refine_ls_number_parameters     373
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_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_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 0.01926(2) 0.92165(2) 0.06182(2) 0.03316(12) Uani 1 1 d . . . . .
Cd2 Cd -0.02421(2) 0.68962(2) 0.07952(2) 0.03387(12) Uani 1 1 d . . . . .
S1 S -0.04067(7) 1.07820(7) 0.05496(5) 0.0340(3) Uani 1 1 d . . . . .
S3 S 0.02896(7) 0.53979(7) 0.09604(6) 0.0417(3) Uani 1 1 d . . . . .
S2 S 0.09962(7) 0.78653(7) 0.09793(5) 0.0330(3) Uani 1 1 d . . . . .
S4 S -0.10670(7) 0.83194(7) 0.05520(5) 0.0332(3) Uani 1 1 d . . . . .
N2 N 0.0734(2) 1.1838(2) 0.08257(16) 0.0315(9) Uani 1 1 d . . . . .
N1 N 0.1036(2) 1.0389(2) 0.07979(16) 0.0323(9) Uani 1 1 d . . . . .
N3 N 0.0298(2) 0.8938(2) 0.16694(18) 0.0369(9) Uani 1 1 d . . . . .
N6 N -0.0845(2) 0.4336(2) 0.06725(16) 0.0339(9) Uani 1 1 d . . . . .
N5 N -0.1161(2) 0.5777(2) 0.07509(19) 0.0405(10) Uani 1 1 d . . . . .
C14 C -0.1582(3) 0.4176(3) 0.0528(2) 0.0366(11) Uani 1 1 d . . . . .
C1 C 0.0541(3) 1.1041(3) 0.07424(19) 0.0302(10) Uani 1 1 d . . . . .
N4 N 0.0863(2) 0.7768(2) 0.21512(17) 0.0415(10) Uani 1 1 d . . . . .
N8 N -0.1830(2) 0.8741(2) 0.15318(19) 0.0438(10) Uani 1 1 d . . . . .
C2 C 0.1471(3) 1.2008(3) 0.0956(2) 0.0351(11) Uani 1 1 d . . . . .
N7 N -0.1077(2) 0.7493(2) 0.15476(17) 0.0397(10) Uani 1 1 d . . . . .
C19 C -0.1351(3) 0.8192(3) 0.1286(2) 0.0348(11) Uani 1 1 d . . . . .
C3 C 0.2000(3) 1.1377(3) 0.1020(2) 0.0381(11) Uani 1 1 d . . . . .
H3A H 0.2508 1.1497 0.1118 0.046 Uiso 1 1 calc R U . . .
C15 C -0.2122(3) 0.4796(3) 0.0518(2) 0.0419(12) Uani 1 1 d . . . . .
H15A H -0.2634 0.4675 0.0436 0.050 Uiso 1 1 calc R U . . .
C17 C -0.1777(3) 0.3302(3) 0.0367(3) 0.0500(14) Uani 1 1 d . . . . .
H17A H -0.2315 0.3266 0.0273 0.075 Uiso 1 1 calc R U . . .
H17B H -0.1479 0.3136 0.0032 0.075 Uiso 1 1 calc R U . . .
H17C H -0.1665 0.2940 0.0691 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1767(3) 1.0560(3) 0.0936(2) 0.0348(11) Uani 1 1 d . . . . .
C7 C 0.0691(3) 0.8217(3) 0.1671(2) 0.0351(11) Uani 1 1 d . . . . .
C13 C -0.0655(3) 0.5130(3) 0.0783(2) 0.0349(11) Uani 1 1 d . . . . .
C8 C 0.0038(3) 0.9235(3) 0.2187(2) 0.0447(13) Uani 1 1 d . . . . .
C16 C -0.1893(3) 0.5604(3) 0.0630(2) 0.0428(13) Uani 1 1 d . . . . .
C6 C 0.2303(3) 0.9837(3) 0.0998(2) 0.0509(14) Uani 1 1 d . . . . .
H6A H 0.2807 1.0037 0.1098 0.076 Uiso 1 1 calc R U . . .
H6B H 0.2121 0.9473 0.1302 0.076 Uiso 1 1 calc R U . . .
H6C H 0.2326 0.9537 0.0634 0.076 Uiso 1 1 calc R U . . .
C10 C 0.0599(3) 0.8057(3) 0.2666(2) 0.0492(14) Uani 1 1 d . . . . .
C5 C 0.1678(3) 1.2906(3) 0.1022(3) 0.0509(14) Uani 1 1 d . . . . .
H5A H 0.2214 1.2954 0.1114 0.076 Uiso 1 1 calc R U . . .
H5B H 0.1573 1.3195 0.0661 0.076 Uiso 1 1 calc R U . . .
H5C H 0.1378 1.3148 0.1332 0.076 Uiso 1 1 calc R U . . .
C9 C 0.0185(3) 0.8790(4) 0.2694(2) 0.0538(15) Uani 1 1 d . . . . .
H9A H 0.0005 0.8984 0.3054 0.065 Uiso 1 1 calc R U . . .
C22 C -0.2096(3) 0.8553(4) 0.2060(2) 0.0514(14) Uani 1 1 d . . . . .
C24 C -0.2633(4) 0.9183(4) 0.2329(3) 0.077(2) Uani 1 1 d . . . . .
H24A H -0.2794 0.8992 0.2708 0.116 Uiso 1 1 calc R U . . .
H24B H -0.2372 0.9708 0.2368 0.116 Uiso 1 1 calc R U . . .
H24C H -0.3075 0.9252 0.2081 0.116 Uiso 1 1 calc R U . . .
C20 C -0.1368(3) 0.7301(3) 0.2076(2) 0.0513(14) Uani 1 1 d . . . . .
C11 C -0.0406(3) 1.0027(4) 0.2170(3) 0.0657(18) Uani 1 1 d . . . . .
H11A H -0.0560 1.0176 0.2561 0.099 Uiso 1 1 calc R U . . .
H11B H -0.0090 1.0462 0.2010 0.099 Uiso 1 1 calc R U . . .
H11C H -0.0854 0.9956 0.1930 0.099 Uiso 1 1 calc R U . . .
C23 C -0.1086(4) 0.6502(4) 0.2342(3) 0.083(2) Uani 1 1 d . . . . .
H23A H -0.1325 0.6421 0.2717 0.125 Uiso 1 1 calc R U . . .
H23B H -0.1213 0.6045 0.2088 0.125 Uiso 1 1 calc R U . . .
H23C H -0.0538 0.6529 0.2391 0.125 Uiso 1 1 calc R U . . .
C18 C -0.2446(3) 0.6323(3) 0.0628(3) 0.078(2) Uani 1 1 d . . . . .
H18A H -0.2953 0.6123 0.0536 0.117 Uiso 1 1 calc R U . . .
H18B H -0.2451 0.6581 0.1008 0.117 Uiso 1 1 calc R U . . .
H18C H -0.2289 0.6723 0.0338 0.117 Uiso 1 1 calc R U . . .
C21 C -0.1899(3) 0.7818(4) 0.2336(2) 0.0610(16) Uani 1 1 d . . . . .
H21A H -0.2122 0.7675 0.2693 0.073 Uiso 1 1 calc R U . . .
C12 C 0.0818(4) 0.7561(4) 0.3199(2) 0.077(2) Uani 1 1 d . . . . .
H12A H 0.0602 0.7817 0.3542 0.115 Uiso 1 1 calc R U . . .
H12B H 0.0623 0.7003 0.3162 0.115 Uiso 1 1 calc R U . . .
H12C H 0.1368 0.7545 0.3233 0.115 Uiso 1 1 calc R U . . .
O1 O -0.0123(2) 0.6823(2) -0.01953(16) 0.0479(9) Uani 1 1 d D . . . .
O1W O 0.1637(4) 0.6166(4) 0.2015(2) 0.115(2) Uani 1 1 d D . . . .
H1 H -0.023(4) 0.723(3) -0.041(2) 0.115 Uiso 1 1 d D U . . .
H2 H 0.015(4) 0.649(3) -0.038(2) 0.115 Uiso 1 1 d D U . . .
H3 H 0.138(4) 0.662(3) 0.205(3) 0.115 Uiso 1 1 d D U . . .
H4 H 0.187(4) 0.609(4) 0.2335(18) 0.115 Uiso 1 1 d D 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 2.419(4) . ?
Cd1 N3 2.444(4) . ?
Cd1 S4 2.6247(12) . ?
Cd1 S1 2.6878(13) 5_575 ?
Cd1 S2 2.7065(12) . ?
Cd1 S1 2.7228(12) . ?
Cd2 O1 2.270(4) . ?
Cd2 N5 2.405(4) . ?
Cd2 N7 2.442(4) . ?
Cd2 S3 2.6020(12) . ?
Cd2 S2 2.6884(12) . ?
Cd2 S4 2.7521(12) . ?
S1 C1 1.755(5) . ?
S1 Cd1 2.6878(13) 5_575 ?
S3 C13 1.745(5) . ?
S2 C7 1.757(5) . ?
S4 C19 1.755(5) . ?
N2 C1 1.336(5) . ?
N2 C2 1.343(6) . ?
N1 C4 1.337(6) . ?
N1 C1 1.360(6) . ?
N3 C7 1.344(6) . ?
N3 C8 1.349(6) . ?
N6 C13 1.339(6) . ?
N6 C14 1.347(6) . ?
N5 C16 1.332(6) . ?
N5 C13 1.363(6) . ?
C14 C15 1.368(6) . ?
C14 C17 1.487(6) . ?
N4 C7 1.343(6) . ?
N4 C10 1.343(6) . ?
N8 C22 1.324(6) . ?
N8 C19 1.335(6) . ?
C2 C3 1.376(6) . ?
C2 C5 1.493(6) . ?
N7 C20 1.342(6) . ?
N7 C19 1.356(6) . ?
C3 C4 1.385(6) . ?
C15 C16 1.380(7) . ?
C4 C6 1.494(6) . ?
C8 C9 1.383(8) . ?
C8 C11 1.488(8) . ?
C16 C18 1.501(7) . ?
C10 C9 1.379(8) . ?
C10 C12 1.502(7) . ?
C22 C21 1.380(8) . ?
C22 C24 1.506(8) . ?
C20 C21 1.375(8) . ?
C20 C23 1.500(8) . ?

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 N3 86.00(12) . . ?
N1 Cd1 S4 160.31(9) . . ?
N3 Cd1 S4 91.09(9) . . ?
N1 Cd1 S1 94.76(9) . 5_575 ?
N3 Cd1 S1 163.87(9) . 5_575 ?
S4 Cd1 S1 93.39(4) . 5_575 ?
N1 Cd1 S2 104.93(9) . . ?
N3 Cd1 S2 61.12(9) . . ?
S4 Cd1 S2 90.54(4) . . ?
S1 Cd1 S2 103.32(4) 5_575 . ?
N1 Cd1 S1 61.66(9) . . ?
N3 Cd1 S1 104.68(9) . . ?
S4 Cd1 S1 100.53(4) . . ?
S1 Cd1 S1 89.73(4) 5_575 . ?
S2 Cd1 S1 162.42(4) . . ?
O1 Cd2 N5 88.86(14) . . ?
O1 Cd2 N7 140.62(13) . . ?
N5 Cd2 N7 85.82(13) . . ?
O1 Cd2 S3 93.64(8) . . ?
N5 Cd2 S3 63.43(10) . . ?
N7 Cd2 S3 118.13(10) . . ?
O1 Cd2 S2 96.44(11) . . ?
N5 Cd2 S2 165.93(10) . . ?
N7 Cd2 S2 98.04(9) . . ?
S3 Cd2 S2 103.11(4) . . ?
O1 Cd2 S4 83.70(8) . . ?
N5 Cd2 S4 105.34(10) . . ?
N7 Cd2 S4 60.44(9) . . ?
S3 Cd2 S4 168.58(4) . . ?
S2 Cd2 S4 88.24(4) . . ?
C1 S1 Cd1 96.77(14) . 5_575 ?
C1 S1 Cd1 81.03(15) . . ?
Cd1 S1 Cd1 90.27(4) 5_575 . ?
C13 S3 Cd2 81.94(15) . . ?
C7 S2 Cd2 94.81(15) . . ?
C7 S2 Cd1 81.98(16) . . ?
Cd2 S2 Cd1 90.11(4) . . ?
C19 S4 Cd1 104.10(15) . . ?
C19 S4 Cd2 81.82(15) . . ?
Cd1 S4 Cd2 90.47(4) . . ?
C1 N2 C2 117.7(4) . . ?
C4 N1 C1 117.7(4) . . ?
C4 N1 Cd1 140.8(3) . . ?
C1 N1 Cd1 101.4(3) . . ?
C7 N3 C8 118.1(4) . . ?
C7 N3 Cd1 101.4(3) . . ?
C8 N3 Cd1 140.1(3) . . ?
C13 N6 C14 117.6(4) . . ?
C16 N5 C13 118.0(4) . . ?
C16 N5 Cd2 143.0(3) . . ?
C13 N5 Cd2 97.9(3) . . ?
N6 C14 C15 121.2(4) . . ?
N6 C14 C17 117.2(4) . . ?
C15 C14 C17 121.6(4) . . ?
N2 C1 N1 124.3(4) . . ?
N2 C1 S1 119.9(3) . . ?
N1 C1 S1 115.8(3) . . ?
C7 N4 C10 116.8(4) . . ?
C22 N8 C19 116.8(5) . . ?
N2 C2 C3 120.9(4) . . ?
N2 C2 C5 116.6(4) . . ?
C3 C2 C5 122.6(4) . . ?
C20 N7 C19 116.9(4) . . ?
C20 N7 Cd2 139.9(4) . . ?
C19 N7 Cd2 102.9(3) . . ?
N8 C19 N7 125.3(4) . . ?
N8 C19 S4 119.9(4) . . ?
N7 C19 S4 114.7(3) . . ?
C2 C3 C4 119.0(4) . . ?
C14 C15 C16 118.8(4) . . ?
N1 C4 C3 120.3(4) . . ?
N1 C4 C6 117.1(4) . . ?
C3 C4 C6 122.5(4) . . ?
N4 C7 N3 125.2(4) . . ?
N4 C7 S2 119.5(4) . . ?
N3 C7 S2 115.3(4) . . ?
N6 C13 N5 123.7(4) . . ?
N6 C13 S3 120.7(4) . . ?
N5 C13 S3 115.6(3) . . ?
N3 C8 C9 119.2(5) . . ?
N3 C8 C11 116.9(5) . . ?
C9 C8 C11 123.8(5) . . ?
N5 C16 C15 120.6(4) . . ?
N5 C16 C18 117.0(4) . . ?
C15 C16 C18 122.4(5) . . ?
N4 C10 C9 120.9(5) . . ?
N4 C10 C12 115.9(5) . . ?
C9 C10 C12 123.1(5) . . ?
C10 C9 C8 119.7(5) . . ?
N8 C22 C21 121.4(5) . . ?
N8 C22 C24 115.8(6) . . ?
C21 C22 C24 122.8(5) . . ?
N7 C20 C21 120.1(5) . . ?
N7 C20 C23 115.7(5) . . ?
C21 C20 C23 124.1(5) . . ?
C20 C21 C22 119.0(5) . . ?

_refine_diff_density_max         0.775
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.158

