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

data_160118g
_database_code_depnum_ccdc_archive 'CCDC 1821154'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H24 Cd N2 O4 S2'
_chemical_formula_weight         677.05

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2/n  '

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

_cell_length_a                   15.7075(14)
_cell_length_b                   11.6951(11)
_cell_length_c                   21.0903(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.120(2)
_cell_angle_gamma                90.00
_cell_volume                     3814.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2632
_cell_measurement_theta_min      2.297
_cell_measurement_theta_max      21.943

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7492
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6714
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6714
_reflns_number_gt                3407
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1080P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6714
_refine_ls_number_parameters     370
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.2154
_refine_ls_wR_factor_gt          0.1864
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.003
_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
Cd1 Cd 1.12536(3) 0.69405(4) 0.24282(3) 0.0419(2) Uani 1 1 d . . .
N1 N 1.1332(4) 0.4963(5) 0.2409(3) 0.0456(16) Uani 1 1 d . . .
N2 N 1.1282(4) -0.1100(6) 0.2401(5) 0.0719(17) Uani 1 1 d DU . .
O1 O 1.0165(4) 0.6808(5) 0.1515(3) 0.0670(17) Uani 1 1 d . . .
O2 O 0.9697(3) 0.6963(5) 0.2427(3) 0.0586(16) Uani 1 1 d . . .
O3 O 1.1416(3) 0.6948(5) 0.3557(2) 0.0549(15) Uani 1 1 d . . .
O4 O 1.2666(3) 0.6934(4) 0.3231(3) 0.0519(14) Uani 1 1 d . . .
S1 S 0.59354(15) 0.5753(3) 0.04631(11) 0.0800(9) Uani 1 1 d . . .
S2 S 1.41017(15) 0.6916(3) 0.64285(12) 0.0866(10) Uani 1 1 d . . .
C1 C 0.9575(5) 0.6807(7) 0.1833(5) 0.051(2) Uani 1 1 d . . .
C2 C 0.8678(5) 0.6587(7) 0.1486(4) 0.053(2) Uani 1 1 d . . .
C3 C 0.8509(6) 0.6116(8) 0.0856(4) 0.068(3) Uani 1 1 d . . .
H3 H 0.8963 0.5965 0.0639 0.081 Uiso 1 1 calc R . .
C4 C 0.7676(5) 0.5884(8) 0.0570(4) 0.070(3) Uani 1 1 d . . .
H4 H 0.7568 0.5588 0.0154 0.084 Uiso 1 1 calc R . .
C5 C 0.6988(5) 0.6083(8) 0.0888(4) 0.062(2) Uani 1 1 d . . .
C6 C 0.7124(5) 0.6564(9) 0.1496(4) 0.069(3) Uani 1 1 d . . .
H6 H 0.6666 0.6721 0.1708 0.083 Uiso 1 1 calc R . .
C7 C 0.7976(5) 0.6803(7) 0.1778(4) 0.059(2) Uani 1 1 d . . .
H7 H 0.8076 0.7127 0.2187 0.070 Uiso 1 1 calc R . .
C8 C 0.5350(5) 0.5348(9) 0.1085(4) 0.071(3) Uani 1 1 d . . .
H8A H 0.5406 0.5955 0.1403 0.085 Uiso 1 1 calc R . .
H8B H 0.4742 0.5286 0.0898 0.085 Uiso 1 1 calc R . .
C9 C 0.5629(5) 0.4261(9) 0.1419(4) 0.060(2) Uani 1 1 d . . .
C10 C 0.5508(6) 0.3203(10) 0.1113(5) 0.076(3) Uani 1 1 d . . .
H10 H 0.5245 0.3173 0.0683 0.091 Uiso 1 1 calc R . .
C11 C 0.5762(7) 0.2224(10) 0.1423(6) 0.085(3) Uani 1 1 d . . .
H11 H 0.5680 0.1540 0.1196 0.102 Uiso 1 1 calc R . .
C12 C 0.6126(6) 0.2195(9) 0.2044(5) 0.072(3) Uani 1 1 d . . .
H12 H 0.6289 0.1503 0.2247 0.087 Uiso 1 1 calc R . .
C13 C 0.6258(5) 0.3227(10) 0.2382(4) 0.061(3) Uani 1 1 d . . .
C14 C 0.6015(5) 0.4236(9) 0.2069(4) 0.061(3) Uani 1 1 d . . .
H14 H 0.6109 0.4921 0.2295 0.073 Uiso 1 1 calc R . .
C15 C 0.6708(6) 0.3236(9) 0.3085(4) 0.081(3) Uani 1 1 d . . .
H15A H 0.7018 0.3949 0.3184 0.097 Uiso 1 1 calc R . .
H15B H 0.7118 0.2610 0.3165 0.097 Uiso 1 1 calc R . .
C16 C 1.3499(5) 0.6933(8) 0.5642(4) 0.066(3) Uani 1 1 d . . .
C17 C 1.3977(5) 0.6853(9) 0.5154(4) 0.074(3) Uani 1 1 d . . .
H17 H 1.4576 0.6789 0.5251 0.089 Uiso 1 1 calc R . .
C18 C 1.3554(5) 0.6869(7) 0.4510(4) 0.060(2) Uani 1 1 d . . .
H18 H 1.3877 0.6827 0.4181 0.071 Uiso 1 1 calc R . .
C19 C 1.2669(5) 0.6946(6) 0.4359(4) 0.0443(19) Uani 1 1 d . . .
C20 C 1.2214(5) 0.6991(7) 0.4846(4) 0.060(2) Uani 1 1 d . . .
H20 H 1.1613 0.7015 0.4749 0.072 Uiso 1 1 calc R . .
C21 C 1.2616(5) 0.7002(8) 0.5485(4) 0.068(3) Uani 1 1 d . . .
H21 H 1.2285 0.7056 0.5808 0.082 Uiso 1 1 calc R . .
C22 C 1.2225(5) 0.6933(6) 0.3675(4) 0.0408(18) Uani 1 1 d . . .
C23 C 1.1364(5) 0.4383(7) 0.1888(4) 0.055(2) Uani 1 1 d . . .
H23 H 1.1383 0.4789 0.1511 0.066 Uiso 1 1 calc R . .
C24 C 1.1373(5) 0.3192(7) 0.1857(5) 0.058(2) Uani 1 1 d . . .
H24 H 1.1428 0.2822 0.1477 0.070 Uiso 1 1 calc R . .
C25 C 1.1299(4) 0.2582(6) 0.2395(4) 0.044(2) Uani 1 1 d . . .
C26 C 1.1255(5) 0.3194(7) 0.2949(4) 0.055(2) Uani 1 1 d . . .
H26 H 1.1216 0.2808 0.3328 0.066 Uiso 1 1 calc R . .
C27 C 1.1270(5) 0.4377(7) 0.2943(4) 0.056(2) Uani 1 1 d . . .
H27 H 1.1236 0.4774 0.3320 0.067 Uiso 1 1 calc R . .
C28 C 1.1287(4) 0.1341(8) 0.2390(6) 0.079(2) Uani 1 1 d DU . .
C29 C 1.1301(5) 0.0695(13) 0.1875(7) 0.122(4) Uani 1 1 d DU . .
H29 H 1.1311 0.1053 0.1483 0.146 Uiso 1 1 calc R . .
C30 C 1.1300(5) -0.0506(11) 0.1895(5) 0.107(4) Uani 1 1 d DU . .
H30 H 1.1315 -0.0896 0.1513 0.128 Uiso 1 1 calc R . .
C31 C 1.1279(6) -0.0475(12) 0.2901(6) 0.118(4) Uani 1 1 d DU . .
H31 H 1.1280 -0.0849 0.3290 0.142 Uiso 1 1 calc R . .
C32 C 1.1274(6) 0.0694(14) 0.2910(7) 0.130(4) Uani 1 1 d DU . .
H32 H 1.1261 0.1059 0.3300 0.156 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 N2 2.293(7) 1_565 ?
Cd1 N1 2.316(6) . ?
Cd1 O1 2.345(6) . ?
Cd1 O3 2.349(5) . ?
Cd1 O4 2.375(6) 2_755 ?
Cd1 O2 2.444(5) . ?
Cd1 O4 2.543(5) . ?
N1 C23 1.300(9) . ?
N1 C27 1.337(9) . ?
N2 C30 1.278(8) . ?
N2 C31 1.283(8) . ?
N2 Cd1 2.293(7) 1_545 ?
O1 C1 1.234(10) . ?
O2 C1 1.248(10) . ?
O3 C22 1.251(8) . ?
O4 C22 1.259(9) . ?
O4 Cd1 2.375(6) 2_755 ?
S1 C5 1.779(8) . ?
S1 C8 1.793(8) . ?
S2 C16 1.759(9) . ?
S2 C15 1.778(9) 3_766 ?
C1 C2 1.492(11) . ?
C2 C7 1.378(11) . ?
C2 C3 1.418(11) . ?
C3 C4 1.369(11) . ?
C4 C5 1.387(11) . ?
C5 C6 1.382(11) . ?
C6 C7 1.394(10) . ?
C8 C9 1.482(12) . ?
C9 C10 1.393(12) . ?
C9 C14 1.399(11) . ?
C10 C11 1.343(13) . ?
C11 C12 1.334(13) . ?
C12 C13 1.399(12) . ?
C13 C14 1.373(12) . ?
C13 C15 1.527(11) . ?
C15 S2 1.778(9) 3_766 ?
C16 C21 1.371(11) . ?
C16 C17 1.380(12) . ?
C17 C18 1.404(11) . ?
C18 C19 1.373(10) . ?
C19 C20 1.352(10) . ?
C19 C22 1.487(10) . ?
C20 C21 1.384(11) . ?
C23 C24 1.394(10) . ?
C24 C25 1.363(11) . ?
C25 C26 1.381(11) . ?
C25 C28 1.452(12) . ?
C26 C27 1.384(10) . ?
C28 C29 1.325(14) . ?
C28 C32 1.335(14) . ?
C29 C30 1.405(16) . ?
C31 C32 1.367(17) . ?

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
N2 Cd1 N1 174.8(2) 1_565 . ?
N2 Cd1 O1 93.4(2) 1_565 . ?
N1 Cd1 O1 87.3(2) . . ?
N2 Cd1 O3 91.3(3) 1_565 . ?
N1 Cd1 O3 91.4(2) . . ?
O1 Cd1 O3 140.0(2) . . ?
N2 Cd1 O4 88.3(2) 1_565 2_755 ?
N1 Cd1 O4 86.6(2) . 2_755 ?
O1 Cd1 O4 90.7(2) . 2_755 ?
O3 Cd1 O4 129.13(18) . 2_755 ?
N2 Cd1 O2 90.7(2) 1_565 . ?
N1 Cd1 O2 93.8(2) . . ?
O1 Cd1 O2 54.20(19) . . ?
O3 Cd1 O2 86.07(19) . . ?
O4 Cd1 O2 144.79(18) 2_755 . ?
N2 Cd1 O4 90.1(2) 1_565 . ?
N1 Cd1 O4 88.03(19) . . ?
O1 Cd1 O4 166.27(19) . . ?
O3 Cd1 O4 53.02(17) . . ?
O4 Cd1 O4 76.12(19) 2_755 . ?
O2 Cd1 O4 139.09(18) . . ?
C23 N1 C27 117.6(7) . . ?
C23 N1 Cd1 123.1(5) . . ?
C27 N1 Cd1 119.0(5) . . ?
C30 N2 C31 112.3(11) . . ?
C30 N2 Cd1 124.6(9) . 1_545 ?
C31 N2 Cd1 123.1(9) . 1_545 ?
C1 O1 Cd1 93.6(5) . . ?
C1 O2 Cd1 88.6(5) . . ?
C22 O3 Cd1 97.4(5) . . ?
C22 O4 Cd1 168.0(5) . 2_755 ?
C22 O4 Cd1 88.1(4) . . ?
Cd1 O4 Cd1 103.88(19) 2_755 . ?
C5 S1 C8 103.9(4) . . ?
C16 S2 C15 103.0(4) . 3_766 ?
O1 C1 O2 123.2(7) . . ?
O1 C1 C2 117.9(8) . . ?
O2 C1 C2 118.9(8) . . ?
C7 C2 C3 117.2(8) . . ?
C7 C2 C1 120.7(8) . . ?
C3 C2 C1 122.1(8) . . ?
C4 C3 C2 119.8(8) . . ?
C3 C4 C5 121.2(8) . . ?
C6 C5 C4 120.7(8) . . ?
C6 C5 S1 122.2(7) . . ?
C4 C5 S1 117.0(7) . . ?
C5 C6 C7 117.3(8) . . ?
C2 C7 C6 123.7(8) . . ?
C9 C8 S1 115.3(6) . . ?
C10 C9 C14 115.8(9) . . ?
C10 C9 C8 122.5(9) . . ?
C14 C9 C8 121.6(9) . . ?
C11 C10 C9 121.8(10) . . ?
C12 C11 C10 122.6(10) . . ?
C11 C12 C13 118.5(10) . . ?
C14 C13 C12 119.6(8) . . ?
C14 C13 C15 120.2(9) . . ?
C12 C13 C15 120.2(9) . . ?
C13 C14 C9 121.6(9) . . ?
C13 C15 S2 107.7(6) . 3_766 ?
C21 C16 C17 118.9(8) . . ?
C21 C16 S2 125.7(7) . . ?
C17 C16 S2 115.4(6) . . ?
C16 C17 C18 119.6(8) . . ?
C19 C18 C17 120.9(8) . . ?
C20 C19 C18 118.4(7) . . ?
C20 C19 C22 121.1(7) . . ?
C18 C19 C22 120.5(7) . . ?
C19 C20 C21 121.9(8) . . ?
C16 C21 C20 120.3(8) . . ?
O3 C22 O4 121.5(7) . . ?
O3 C22 C19 118.7(7) . . ?
O4 C22 C19 119.8(7) . . ?
N1 C23 C24 124.3(8) . . ?
C25 C24 C23 118.8(9) . . ?
C24 C25 C26 117.1(7) . . ?
C24 C25 C28 121.3(9) . . ?
C26 C25 C28 121.5(9) . . ?
C25 C26 C27 120.5(8) . . ?
N1 C27 C26 121.6(8) . . ?
C29 C28 C32 110.8(12) . . ?
C29 C28 C25 125.0(13) . . ?
C32 C28 C25 124.2(13) . . ?
C28 C29 C30 123.0(13) . . ?
N2 C30 C29 124.6(13) . . ?
N2 C31 C32 125.6(14) . . ?
C28 C32 C31 123.6(14) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.129

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.000 0.007 1254 204 ' '
_platon_squeeze_details          
; 
;
####################################################################### 
# 
# 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_160306f
_database_code_depnum_ccdc_archive 'CCDC 1821156'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H48 Cd N6 O6 S2'
_chemical_formula_weight         1053.50

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   12.6050(11)
_cell_length_b                   13.8481(12)
_cell_length_c                   14.4589(14)
_cell_angle_alpha                101.810(2)
_cell_angle_beta                 98.0700(10)
_cell_angle_gamma                93.0230(10)
_cell_volume                     2437.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2933
_cell_measurement_theta_min      2.318
_cell_measurement_theta_max      21.237

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12442
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8436
_reflns_number_gt                5117
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0980P)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_number_reflns         8436
_refine_ls_number_parameters     574
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1911
_refine_ls_wR_factor_gt          0.1712
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C51 C 0.0476(16) 0.0591(16) 0.1516(16) 0.512(16) Uiso 1 1 d DU . .
H51 H -0.0139 0.0220 0.1573 0.615 Uiso 1 1 calc R . .
Cd1 Cd 0.59494(4) 0.40392(4) 0.94035(3) 0.0518(2) Uani 1 1 d . . .
N1 N 0.4376(4) 0.3268(4) 0.8472(4) 0.0518(13) Uani 1 1 d . . .
N2 N 0.3001(4) 0.3265(4) 0.7317(4) 0.0522(13) Uani 1 1 d . . .
N3 N -0.1122(4) 0.4955(4) 0.1535(4) 0.0545(14) Uani 1 1 d . . .
N4 N -0.2532(4) 0.4866(4) 0.0377(4) 0.0570(14) Uani 1 1 d . . .
O1 O 0.7079(4) 0.2732(4) 0.8610(4) 0.0784(15) Uani 1 1 d . . .
O2 O 0.6572(4) 0.3959(4) 0.7965(4) 0.0710(13) Uani 1 1 d . . .
O3 O 0.5773(4) 0.3220(4) 1.0620(3) 0.0652(13) Uani 1 1 d . . .
O4 O 0.4766(4) 0.4460(4) 1.0837(3) 0.0724(14) Uani 1 1 d . . .
S1 S 0.8502(3) 0.1479(2) 0.4164(3) 0.1766(18) Uani 1 1 d U . .
S2 S 0.4275(2) 0.26498(16) 1.47879(17) 0.0873(7) Uani 1 1 d U . .
C1 C 0.7011(5) 0.3187(6) 0.7942(5) 0.0635(19) Uani 1 1 d . . .
C2 C 0.7433(6) 0.2716(6) 0.7030(6) 0.072(2) Uani 1 1 d . . .
C3 C 0.7087(8) 0.3077(7) 0.6185(7) 0.097(3) Uani 1 1 d . . .
H3 H 0.6646 0.3597 0.6216 0.116 Uiso 1 1 calc R . .
C4 C 0.7400(10) 0.2660(8) 0.5330(7) 0.127(4) Uani 1 1 d U . .
H4 H 0.7151 0.2883 0.4781 0.153 Uiso 1 1 calc R . .
C5 C 0.8078(11) 0.1917(9) 0.5282(9) 0.129(4) Uani 1 1 d U . .
C6 C 0.8428(9) 0.1593(8) 0.6089(8) 0.132(3) Uani 1 1 d DU . .
H6 H 0.8902 0.1098 0.6054 0.159 Uiso 1 1 calc R . .
C7 C 0.8106(7) 0.1972(7) 0.6973(7) 0.097(3) Uani 1 1 d DU . .
H7 H 0.8345 0.1722 0.7508 0.116 Uiso 1 1 calc R . .
C8 C 0.8380(9) 0.0190(7) 0.4035(8) 0.140(4) Uani 1 1 d U . .
H8A H 0.8729 -0.0112 0.3504 0.168 Uiso 1 1 calc R . .
H8B H 0.8747 0.0022 0.4610 0.168 Uiso 1 1 calc R . .
C9 C 0.6499(9) -0.0321(6) 0.3023(7) 0.096(3) Uani 1 1 d . . .
H9 H 0.6752 -0.0086 0.2529 0.115 Uiso 1 1 calc R . .
C10 C 0.5466(8) -0.0726(6) 0.2877(6) 0.086(2) Uani 1 1 d . . .
H10 H 0.5020 -0.0776 0.2297 0.103 Uiso 1 1 calc R . .
C11 C 0.5096(7) -0.1067(5) 0.3633(6) 0.076(2) Uani 1 1 d . . .
H11 H 0.4389 -0.1336 0.3554 0.092 Uiso 1 1 calc R . .
C12 C 0.5751(6) -0.1012(5) 0.4484(5) 0.0630(19) Uani 1 1 d U . .
C13 C 0.6796(7) -0.0598(5) 0.4589(6) 0.073(2) Uani 1 1 d . . .
H13 H 0.7253 -0.0557 0.5162 0.088 Uiso 1 1 calc R . .
C14 C 0.7173(8) -0.0244(6) 0.3854(8) 0.099(3) Uani 1 1 d U . .
C15 C 0.5345(7) -0.1380(5) 0.5289(6) 0.074(2) Uani 1 1 d U . .
H15A H 0.4570 -0.1369 0.5228 0.089 Uiso 1 1 calc R . .
H15B H 0.5665 -0.0964 0.5899 0.089 Uiso 1 1 calc R . .
C16 C 0.4599(6) 0.2936(5) 1.3709(5) 0.0691(19) Uani 1 1 d U . .
C17 C 0.5238(6) 0.2406(6) 1.3143(5) 0.075(2) Uani 1 1 d U . .
H17 H 0.5550 0.1864 1.3320 0.089 Uiso 1 1 calc R . .
C18 C 0.5424(6) 0.2677(5) 1.2307(5) 0.071(2) Uani 1 1 d . . .
H18 H 0.5864 0.2314 1.1928 0.085 Uiso 1 1 calc R . .
C19 C 0.4964(5) 0.3484(5) 1.2021(5) 0.0534(16) Uani 1 1 d . . .
C20 C 0.4335(6) 0.4015(5) 1.2602(5) 0.0633(18) Uani 1 1 d . . .
H20 H 0.4024 0.4559 1.2427 0.076 Uiso 1 1 calc R . .
C21 C 0.4151(6) 0.3757(5) 1.3448(5) 0.0685(19) Uani 1 1 d U . .
H21 H 0.3730 0.4132 1.3840 0.082 Uiso 1 1 calc R . .
C22 C 0.5177(5) 0.3749(5) 1.1101(5) 0.0524(16) Uani 1 1 d . . .
C23 C 0.4040(5) 0.3578(5) 0.7693(4) 0.0534(16) Uani 1 1 d . . .
H23 H 0.4472 0.3975 0.7423 0.064 Uiso 1 1 calc R . .
C24 C 0.3514(5) 0.2689(4) 0.8610(4) 0.0492(15) Uani 1 1 d . . .
C25 C 0.3438(6) 0.2136(5) 0.9309(5) 0.0653(19) Uani 1 1 d . . .
H25 H 0.4020 0.2121 0.9778 0.078 Uiso 1 1 calc R . .
C26 C 0.2467(7) 0.1614(6) 0.9276(6) 0.080(2) Uani 1 1 d . . .
H26 H 0.2391 0.1237 0.9730 0.096 Uiso 1 1 calc R . .
C27 C 0.1601(7) 0.1641(6) 0.8581(6) 0.079(2) Uani 1 1 d . . .
H27 H 0.0959 0.1281 0.8585 0.095 Uiso 1 1 calc R . .
C28 C 0.1649(5) 0.2168(5) 0.7892(5) 0.0641(19) Uani 1 1 d . . .
H28 H 0.1054 0.2190 0.7439 0.077 Uiso 1 1 calc R . .
C29 C 0.2630(5) 0.2673(4) 0.7899(4) 0.0493(15) Uani 1 1 d . . .
C30 C 0.2422(5) 0.3501(5) 0.6471(4) 0.0548(17) Uani 1 1 d . . .
C31 C 0.1716(5) 0.2814(5) 0.5833(5) 0.0611(18) Uani 1 1 d . . .
H31 H 0.1621 0.2176 0.5935 0.073 Uiso 1 1 calc R . .
C32 C 0.1143(5) 0.3055(5) 0.5039(5) 0.0613(18) Uani 1 1 d . . .
H32 H 0.0637 0.2588 0.4635 0.074 Uiso 1 1 calc R . .
C33 C 0.1307(5) 0.3984(5) 0.4829(4) 0.0509(16) Uani 1 1 d . . .
C34 C 0.2044(5) 0.4667(5) 0.5474(5) 0.0645(19) Uani 1 1 d . . .
H34 H 0.2166 0.5297 0.5358 0.077 Uiso 1 1 calc R . .
C35 C 0.2593(5) 0.4439(5) 0.6272(5) 0.0613(18) Uani 1 1 d . . .
H35 H 0.3085 0.4911 0.6688 0.074 Uiso 1 1 calc R . .
C36 C 0.0662(5) 0.4246(5) 0.3968(4) 0.0540(16) Uani 1 1 d . . .
C37 C -0.0005(6) 0.3532(6) 0.3293(5) 0.073(2) Uani 1 1 d . . .
H37 H -0.0070 0.2886 0.3379 0.087 Uiso 1 1 calc R . .
C38 C -0.0584(6) 0.3775(6) 0.2482(5) 0.072(2) Uani 1 1 d . . .
H38 H -0.1022 0.3289 0.2029 0.086 Uiso 1 1 calc R . .
C39 C -0.0503(5) 0.4716(5) 0.2358(4) 0.0507(15) Uani 1 1 d . . .
C40 C 0.0135(5) 0.5436(5) 0.3016(5) 0.0619(18) Uani 1 1 d . . .
H40 H 0.0186 0.6083 0.2930 0.074 Uiso 1 1 calc R . .
C41 C 0.0715(5) 0.5188(5) 0.3826(5) 0.0663(19) Uani 1 1 d . . .
H41 H 0.1146 0.5680 0.4277 0.080 Uiso 1 1 calc R . .
C42 C -0.2140(5) 0.4553(5) 0.1155(5) 0.0581(17) Uani 1 1 d . . .
H42 H -0.2520 0.4106 0.1413 0.070 Uiso 1 1 calc R . .
C43 C -0.0828(5) 0.5579(5) 0.0957(4) 0.0487(15) Uani 1 1 d . . .
C44 C -0.1714(5) 0.5508(5) 0.0227(4) 0.0505(15) Uani 1 1 d . . .
C45 C -0.1673(6) 0.6031(5) -0.0487(5) 0.0608(18) Uani 1 1 d . . .
H45 H -0.2257 0.6001 -0.0967 0.073 Uiso 1 1 calc R . .
C46 C -0.0738(7) 0.6597(6) -0.0460(6) 0.075(2) Uani 1 1 d . . .
H46 H -0.0696 0.6959 -0.0931 0.090 Uiso 1 1 calc R . .
C47 C 0.0130(6) 0.6650(6) 0.0231(6) 0.071(2) Uani 1 1 d . . .
H47 H 0.0747 0.7041 0.0213 0.085 Uiso 1 1 calc R . .
C48 C 0.0124(6) 0.6141(5) 0.0954(5) 0.0631(18) Uani 1 1 d . . .
H48 H 0.0723 0.6169 0.1417 0.076 Uiso 1 1 calc R . .
N5 N 0.1268(13) 0.0933(9) 0.2257(13) 0.304(9) Uiso 1 1 d DU . .
C49 C 0.1033(16) 0.0650(14) 0.3123(14) 0.289(11) Uiso 1 1 d DU . .
H49A H 0.0371 0.0904 0.3280 0.434 Uiso 1 1 calc R . .
H49B H 0.1606 0.0917 0.3639 0.434 Uiso 1 1 calc R . .
H49C H 0.0966 -0.0059 0.3025 0.434 Uiso 1 1 calc R . .
C50 C 0.2219(16) 0.1504(15) 0.2187(15) 0.336(13) Uiso 1 1 d DU . .
H50A H 0.2386 0.1323 0.1550 0.504 Uiso 1 1 calc R . .
H50B H 0.2806 0.1378 0.2634 0.504 Uiso 1 1 calc R . .
H50C H 0.2104 0.2195 0.2330 0.504 Uiso 1 1 calc R . .
O5 O 0.062(3) 0.080(2) 0.0764(17) 0.85(3) Uiso 1 1 d DU . .
N6 N 0.2777(17) 0.8981(10) 0.0082(17) 0.423(12) Uiso 1 1 d DU . .
C53 C 0.3849(17) 0.9260(19) -0.0083(18) 0.410(17) Uiso 1 1 d DU . .
H53A H 0.4339 0.8813 0.0127 0.615 Uiso 1 1 calc R . .
H53B H 0.4074 0.9922 0.0268 0.615 Uiso 1 1 calc R . .
H53C H 0.3842 0.9229 -0.0753 0.615 Uiso 1 1 calc R . .
C52 C 0.266(2) 0.913(2) 0.1088(17) 0.426(18) Uiso 1 1 d DU . .
H52A H 0.3341 0.9088 0.1462 0.639 Uiso 1 1 calc R . .
H52B H 0.2148 0.8625 0.1171 0.639 Uiso 1 1 calc R . .
H52C H 0.2408 0.9768 0.1295 0.639 Uiso 1 1 calc R . .
C54 C 0.1940(17) 0.8626(15) -0.058(2) 0.512(17) Uiso 1 1 d DU . .
H54 H 0.1259 0.8455 -0.0460 0.615 Uiso 1 1 calc R . .
O6 O 0.218(3) 0.8551(19) -0.139(2) 0.73(2) Uiso 1 1 d DU . .


_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
C51 O5 1.219(10) . ?
C51 N5 1.346(10) . ?
C51 H51 0.9300 . ?
Cd1 N4 2.304(5) 1_656 ?
Cd1 O2 2.308(5) . ?
Cd1 N1 2.308(5) . ?
Cd1 O3 2.309(4) . ?
Cd1 O4 2.379(5) 2_667 ?
Cd1 O1 2.550(5) . ?
Cd1 O4 2.707(5) . ?
N1 C23 1.310(7) . ?
N1 C24 1.378(7) . ?
N2 C23 1.358(7) . ?
N2 C29 1.396(8) . ?
N2 C30 1.439(7) . ?
N3 C42 1.364(8) . ?
N3 C43 1.391(8) . ?
N3 C39 1.436(7) . ?
N4 C42 1.327(7) . ?
N4 C44 1.396(8) . ?
N4 Cd1 2.304(5) 1_454 ?
O1 C1 1.253(8) . ?
O2 C1 1.226(9) . ?
O3 C22 1.257(8) . ?
O4 C22 1.240(7) . ?
O4 Cd1 2.379(5) 2_667 ?
S1 C8 1.752(11) . ?
S1 C5 1.773(11) . ?
S2 C16 1.782(7) . ?
S2 C15 1.833(7) 2_657 ?
C1 C2 1.526(10) . ?
C2 C7 1.365(11) . ?
C2 C3 1.435(12) . ?
C3 C4 1.374(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(16) . ?
C6 C7 1.403(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C14 1.572(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.353(13) . ?
C9 C10 1.362(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(10) . ?
C12 C15 1.503(9) . ?
C13 C14 1.388(11) . ?
C13 H13 0.9300 . ?
C15 S2 1.833(7) 2_657 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.363(10) . ?
C16 C21 1.391(9) . ?
C17 C18 1.383(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(9) . ?
C19 C22 1.504(9) . ?
C20 C21 1.388(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.398(9) . ?
C24 C29 1.402(8) . ?
C25 C26 1.379(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.356(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(8) . ?
C28 H28 0.9300 . ?
C30 C31 1.367(9) . ?
C30 C35 1.400(9) . ?
C31 C32 1.379(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.390(8) . ?
C33 C36 1.508(8) . ?
C34 C35 1.363(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.361(9) . ?
C36 C37 1.387(9) . ?
C37 C38 1.402(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.352(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.363(9) . ?
C40 C41 1.405(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.396(9) . ?
C43 C44 1.409(8) . ?
C44 C45 1.382(9) . ?
C45 C46 1.372(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.363(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.376(9) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
N5 C50 1.428(9) . ?
N5 C49 1.450(9) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
N6 C54 1.323(10) . ?
N6 C53 1.450(10) . ?
N6 C52 1.457(10) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 O6 1.235(10) . ?
C54 H54 0.9300 . ?

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
O5 C51 N5 115.0(17) . . ?
O5 C51 H51 122.5 . . ?
N5 C51 H51 122.5 . . ?
N4 Cd1 O2 97.20(19) 1_656 . ?
N4 Cd1 N1 177.04(19) 1_656 . ?
O2 Cd1 N1 84.82(18) . . ?
N4 Cd1 O3 86.04(18) 1_656 . ?
O2 Cd1 O3 144.98(19) . . ?
N1 Cd1 O3 93.55(17) . . ?
N4 Cd1 O4 92.49(18) 1_656 2_667 ?
O2 Cd1 O4 86.38(18) . 2_667 ?
N1 Cd1 O4 85.47(17) . 2_667 ?
O3 Cd1 O4 128.45(18) . 2_667 ?
N4 Cd1 O1 90.45(18) 1_656 . ?
O2 Cd1 O1 53.11(17) . . ?
N1 Cd1 O1 92.49(18) . . ?
O3 Cd1 O1 92.14(19) . . ?
O4 Cd1 O1 139.41(18) 2_667 . ?
N4 Cd1 O4 91.43(17) 1_656 . ?
O2 Cd1 O4 162.18(16) . . ?
N1 Cd1 O4 86.05(17) . . ?
O3 Cd1 O4 50.93(16) . . ?
O4 Cd1 O4 77.66(16) 2_667 . ?
O1 Cd1 O4 142.74(16) . . ?
C23 N1 C24 104.9(5) . . ?
C23 N1 Cd1 117.5(4) . . ?
C24 N1 Cd1 135.6(4) . . ?
C23 N2 C29 106.7(5) . . ?
C23 N2 C30 125.4(5) . . ?
C29 N2 C30 127.9(5) . . ?
C42 N3 C43 106.8(5) . . ?
C42 N3 C39 124.1(5) . . ?
C43 N3 C39 129.0(5) . . ?
C42 N4 C44 105.4(5) . . ?
C42 N4 Cd1 119.5(4) . 1_454 ?
C44 N4 Cd1 132.8(4) . 1_454 ?
C1 O1 Cd1 85.6(4) . . ?
C1 O2 Cd1 97.7(5) . . ?
C22 O3 Cd1 102.5(4) . . ?
C22 O4 Cd1 170.6(5) . 2_667 ?
C22 O4 Cd1 84.1(4) . . ?
Cd1 O4 Cd1 102.34(16) 2_667 . ?
C8 S1 C5 103.2(5) . . ?
C16 S2 C15 103.1(3) . 2_657 ?
O2 C1 O1 123.4(7) . . ?
O2 C1 C2 118.6(8) . . ?
O1 C1 C2 117.9(8) . . ?
C7 C2 C3 118.6(8) . . ?
C7 C2 C1 124.0(9) . . ?
C3 C2 C1 117.4(8) . . ?
C4 C3 C2 120.5(10) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.3(12) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.2(11) . . ?
C6 C5 S1 123.9(12) . . ?
C4 C5 S1 116.9(12) . . ?
C5 C6 C7 122.8(12) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C2 C7 C6 118.6(10) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C14 C8 S1 112.2(8) . . ?
C14 C8 H8A 109.2 . . ?
S1 C8 H8A 109.2 . . ?
C14 C8 H8B 109.2 . . ?
S1 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C14 C9 C10 122.8(8) . . ?
C14 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 117.7(8) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C12 C11 C10 121.5(8) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 118.3(7) . . ?
C11 C12 C15 121.0(7) . . ?
C13 C12 C15 120.7(7) . . ?
C12 C13 C14 121.1(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 118.5(8) . . ?
C9 C14 C8 124.2(9) . . ?
C13 C14 C8 117.3(10) . . ?
C12 C15 S2 107.1(5) . 2_657 ?
C12 C15 H15A 110.3 . . ?
S2 C15 H15A 110.3 2_657 . ?
C12 C15 H15B 110.3 . . ?
S2 C15 H15B 110.3 2_657 . ?
H15A C15 H15B 108.6 . . ?
C17 C16 C21 119.7(6) . . ?
C17 C16 S2 124.3(5) . . ?
C21 C16 S2 116.0(6) . . ?
C16 C17 C18 119.9(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 121.4(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 117.9(6) . . ?
C20 C19 C22 122.3(6) . . ?
C18 C19 C22 119.8(6) . . ?
C19 C20 C21 121.2(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 119.8(7) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
O4 C22 O3 122.2(6) . . ?
O4 C22 C19 120.3(7) . . ?
O3 C22 C19 117.5(6) . . ?
N1 C23 N2 113.5(6) . . ?
N1 C23 H23 123.3 . . ?
N2 C23 H23 123.3 . . ?
N1 C24 C25 129.5(6) . . ?
N1 C24 C29 110.7(5) . . ?
C25 C24 C29 119.8(6) . . ?
C26 C25 C24 117.3(7) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
C25 C26 C27 121.2(7) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 122.9(7) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C29 116.5(7) . . ?
C27 C28 H28 121.7 . . ?
C29 C28 H28 121.7 . . ?
C28 C29 N2 133.7(6) . . ?
C28 C29 C24 122.1(6) . . ?
N2 C29 C24 104.2(5) . . ?
C31 C30 C35 118.4(6) . . ?
C31 C30 N2 121.3(6) . . ?
C35 C30 N2 120.3(6) . . ?
C30 C31 C32 120.9(6) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 121.4(6) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 117.0(6) . . ?
C34 C33 C36 122.0(6) . . ?
C32 C33 C36 120.9(6) . . ?
C35 C34 C33 121.8(6) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C30 120.5(6) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C41 C36 C37 117.8(6) . . ?
C41 C36 C33 121.3(6) . . ?
C37 C36 C33 121.0(6) . . ?
C36 C37 C38 120.8(7) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 119.9(7) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.7(6) . . ?
C38 C39 N3 119.0(6) . . ?
C40 C39 N3 120.3(6) . . ?
C39 C40 C41 119.2(6) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C36 C41 C40 121.7(6) . . ?
C36 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
N4 C42 N3 112.9(6) . . ?
N4 C42 H42 123.5 . . ?
N3 C42 H42 123.5 . . ?
N3 C43 C48 133.1(6) . . ?
N3 C43 C44 105.7(5) . . ?
C48 C43 C44 121.0(6) . . ?
C45 C44 N4 130.4(6) . . ?
C45 C44 C43 120.5(6) . . ?
N4 C44 C43 109.1(5) . . ?
C46 C45 C44 117.3(6) . . ?
C46 C45 H45 121.4 . . ?
C44 C45 H45 121.4 . . ?
C47 C46 C45 122.5(7) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C46 C47 C48 122.0(7) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C47 C48 C43 116.6(6) . . ?
C47 C48 H48 121.7 . . ?
C43 C48 H48 121.7 . . ?
C51 N5 C50 123.5(13) . . ?
C51 N5 C49 111.7(13) . . ?
C50 N5 C49 124.8(13) . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54 N6 C53 126.0(14) . . ?
C54 N6 C52 119.7(14) . . ?
C53 N6 C52 114.3(13) . . ?
N6 C53 H53A 109.5 . . ?
N6 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N6 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N6 C52 H52A 109.5 . . ?
N6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O6 C54 N6 111.2(16) . . ?
O6 C54 H54 124.4 . . ?
N6 C54 H54 124.4 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_160227g
_database_code_depnum_ccdc_archive 'CCDC 1821155'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H52 Cd2 N4 O8 S4'
_chemical_formula_weight         1406.18

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   14.0069(13)
_cell_length_b                   15.8052(14)
_cell_length_c                   20.7852(18)
_cell_angle_alpha                81.8020(10)
_cell_angle_beta                 86.136(2)
_cell_angle_gamma                88.281(2)
_cell_volume                     4543.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2883
_cell_measurement_theta_min      2.605
_cell_measurement_theta_max      19.921

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8499
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18282
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2060
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         26.50
_reflns_number_total             18282
_reflns_number_gt                5929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0450P)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_number_reflns         18282
_refine_ls_number_parameters     775
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.1932
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001

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 0.83515(3) 0.62966(3) 0.26053(3) 0.06401(18) Uani 1 1 d . . .
Cd2 Cd 0.83424(3) 0.87741(3) 0.25560(3) 0.06561(19) Uani 1 1 d . . .
O1 O 0.8467(4) 0.5248(3) 0.3508(2) 0.0904(19) Uani 1 1 d . . .
O2 O 0.8359(4) 0.4711(3) 0.2611(2) 0.0787(17) Uani 1 1 d . . .
O3 O 0.8349(3) 0.6438(3) 0.1486(2) 0.0784(16) Uani 1 1 d . . .
O4 O 0.8380(3) 0.7739(4) 0.1849(2) 0.0860(19) Uani 1 1 d . . .
O5 O 0.8538(4) 0.9820(3) 0.1633(2) 0.0876(18) Uani 1 1 d . . .
O6 O 0.8339(4) 1.0357(3) 0.2550(2) 0.0847(17) Uani 1 1 d . . .
O7 O 0.8197(3) 0.8616(3) 0.3694(2) 0.0816(16) Uani 1 1 d . . .
O8 O 0.8283(3) 0.7367(3) 0.3325(2) 0.0758(16) Uani 1 1 d . . .
N2 N 1.0027(4) 0.6338(3) 0.2569(3) 0.074(2) Uani 1 1 d . . .
N4 N 1.0029(4) 0.8665(4) 0.2558(3) 0.086(2) Uani 1 1 d U . .
N3 N 0.6705(4) 0.8786(4) 0.2522(3) 0.083(2) Uani 1 1 d . . .
N1 N 0.6705(4) 0.6342(4) 0.2659(3) 0.078(2) Uani 1 1 d . . .
S1 S 0.9389(2) 0.10971(15) 0.46146(11) 0.1202(10) Uani 1 1 d . . .
S2 S 0.8338(2) 0.91528(15) -0.13829(12) 0.1380(12) Uani 1 1 d . . .
S3 S 0.93572(19) 1.39601(14) 0.04773(11) 0.1101(9) Uani 1 1 d . . .
S4 S 0.8265(3) 0.58910(15) 0.65404(12) 0.1485(13) Uani 1 1 d . . .
C1 C 0.8486(5) 0.4662(4) 0.3205(4) 0.070(2) Uani 1 1 d D . .
C2 C 0.8699(5) 0.3761(4) 0.3561(3) 0.071(2) Uani 1 1 d D . .
C3 C 0.9112(6) 0.3659(5) 0.4130(4) 0.102(3) Uani 1 1 d . . .
H3 H 0.9259 0.4130 0.4324 0.122 Uiso 1 1 calc R . .
C4 C 0.9321(7) 0.2821(5) 0.4430(4) 0.123(4) Uani 1 1 d . . .
H4 H 0.9608 0.2746 0.4825 0.147 Uiso 1 1 calc R . .
C5 C 0.9112(6) 0.2113(5) 0.4156(4) 0.088(3) Uani 1 1 d . . .
C6 C 0.8695(7) 0.2204(5) 0.3600(4) 0.114(4) Uani 1 1 d . . .
H6 H 0.8543 0.1733 0.3408 0.137 Uiso 1 1 calc R . .
C7 C 0.8487(6) 0.3049(5) 0.3306(3) 0.098(3) Uani 1 1 d . . .
H7 H 0.8187 0.3121 0.2916 0.117 Uiso 1 1 calc R . .
C8 C 0.9708(6) 0.0468(5) 0.3985(4) 0.105(3) Uani 1 1 d . . .
H8A H 0.9718 -0.0128 0.4179 0.126 Uiso 1 1 calc R . .
H8B H 0.9206 0.0539 0.3682 0.126 Uiso 1 1 calc R . .
C9 C 1.0643(6) 0.0648(4) 0.3605(4) 0.089(3) Uani 1 1 d . . .
C10 C 1.1505(7) 0.0478(5) 0.3924(4) 0.107(3) Uani 1 1 d . . .
H10 H 1.1496 0.0245 0.4361 0.129 Uiso 1 1 calc R . .
C11 C 1.2347(7) 0.0665(5) 0.3573(4) 0.110(3) Uani 1 1 d . . .
H11 H 1.2922 0.0552 0.3769 0.132 Uiso 1 1 calc R . .
C12 C 1.2351(7) 0.1038(5) 0.2900(4) 0.108(3) Uani 1 1 d . . .
H12 H 1.2928 0.1159 0.2661 0.129 Uiso 1 1 calc R . .
C13 C 1.1508(7) 0.1213(5) 0.2612(4) 0.089(3) Uani 1 1 d . . .
C14 C 1.0656(6) 0.1013(5) 0.2949(4) 0.091(3) Uani 1 1 d . . .
H14 H 1.0086 0.1118 0.2745 0.110 Uiso 1 1 calc R . .
C15 C 1.1535(7) 0.1645(5) 0.1917(4) 0.116(4) Uani 1 1 d . . .
H15A H 1.2069 0.2030 0.1834 0.139 Uiso 1 1 calc R . .
H15B H 1.0949 0.1976 0.1841 0.139 Uiso 1 1 calc R . .
C16 C 0.8386(6) 0.8596(5) -0.0574(4) 0.101(3) Uani 1 1 d . . .
C17 C 0.8331(7) 0.7675(5) -0.0467(4) 0.106(3) Uani 1 1 d . . .
H17 H 0.8312 0.7357 -0.0810 0.128 Uiso 1 1 calc R . .
C18 C 0.8308(5) 0.7295(4) 0.0176(3) 0.083(3) Uani 1 1 d . . .
H18 H 0.8256 0.6704 0.0257 0.099 Uiso 1 1 calc R . .
C19 C 0.8358(5) 0.7725(4) 0.0708(3) 0.067(2) Uani 1 1 d . . .
C20 C 0.8457(6) 0.8633(5) 0.0544(4) 0.096(3) Uani 1 1 d . . .
H20 H 0.8546 0.8955 0.0875 0.115 Uiso 1 1 calc R . .
C21 C 0.8426(7) 0.9043(5) -0.0080(3) 0.103(3) Uani 1 1 d . . .
H21 H 0.8433 0.9637 -0.0159 0.124 Uiso 1 1 calc R . .
C22 C 0.8382(5) 0.7309(5) 0.1398(3) 0.063(2) Uani 1 1 d . . .
C23 C 0.8494(5) 1.0399(4) 0.1931(4) 0.078(3) Uani 1 1 d D . .
C24 C 0.8690(5) 1.1310(4) 0.1603(3) 0.082(3) Uani 1 1 d D . .
C25 C 0.8524(6) 1.2030(4) 0.1875(3) 0.083(3) Uani 1 1 d . . .
H25 H 0.8269 1.1986 0.2303 0.100 Uiso 1 1 calc R . .
C26 C 0.8725(6) 1.2848(5) 0.1533(3) 0.091(3) Uani 1 1 d . . .
H26 H 0.8591 1.3327 0.1740 0.109 Uiso 1 1 calc R . .
C27 C 0.9092(6) 1.2952(5) 0.0937(3) 0.087(3) Uani 1 1 d . . .
C28 C 0.9278(7) 1.2279(5) 0.0638(4) 0.106(3) Uani 1 1 d . . .
H28 H 0.9555 1.2357 0.0215 0.127 Uiso 1 1 calc R . .
C29 C 0.9065(6) 1.1424(5) 0.0949(4) 0.101(3) Uani 1 1 d . . .
H29 H 0.9171 1.0959 0.0723 0.121 Uiso 1 1 calc R . .
C30 C 0.9660(5) 1.4598(5) 0.1077(4) 0.097(3) Uani 1 1 d . . .
H30A H 0.9653 1.5194 0.0884 0.116 Uiso 1 1 calc R . .
H30B H 0.9170 1.4532 0.1432 0.116 Uiso 1 1 calc R . .
C31 C 1.0632(6) 1.4378(4) 0.1354(4) 0.084(3) Uani 1 1 d . . .
C32 C 1.0701(6) 1.3983(4) 0.2013(4) 0.094(3) Uani 1 1 d . . .
H32 H 1.0141 1.3869 0.2273 0.112 Uiso 1 1 calc R . .
C33 C 1.1588(7) 1.3759(5) 0.2284(4) 0.099(3) Uani 1 1 d . . .
C34 C 1.2424(7) 1.3923(5) 0.1871(4) 0.110(3) Uani 1 1 d . . .
H34 H 1.3009 1.3765 0.2044 0.132 Uiso 1 1 calc R . .
C35 C 1.2436(6) 1.4289(6) 0.1250(5) 0.115(4) Uani 1 1 d . . .
H35 H 1.3005 1.4387 0.0996 0.138 Uiso 1 1 calc R . .
C36 C 1.1545(8) 1.4516(5) 0.1004(4) 0.110(4) Uani 1 1 d . . .
H36 H 1.1545 1.4780 0.0575 0.132 Uiso 1 1 calc R . .
C37 C 1.1589(7) 1.3348(5) 0.2957(3) 0.113(4) Uani 1 1 d . . .
H37A H 1.2105 1.2925 0.3002 0.136 Uiso 1 1 calc R . .
H37B H 1.0989 1.3058 0.3080 0.136 Uiso 1 1 calc R . .
C38 C 0.8264(7) 0.6511(5) 0.5764(4) 0.113(4) Uani 1 1 d . . .
C39 C 0.8178(8) 0.7394(5) 0.5616(4) 0.126(4) Uani 1 1 d . . .
H39 H 0.8117 0.7728 0.5951 0.151 Uiso 1 1 calc R . .
C40 C 0.8182(7) 0.7774(5) 0.4991(4) 0.107(3) Uani 1 1 d . . .
H40 H 0.8151 0.8368 0.4916 0.128 Uiso 1 1 calc R . .
C41 C 0.8227(5) 0.7356(4) 0.4467(3) 0.071(2) Uani 1 1 d . . .
C42 C 0.8290(6) 0.6464(5) 0.4589(4) 0.095(3) Uani 1 1 d . . .
H42 H 0.8311 0.6141 0.4248 0.113 Uiso 1 1 calc R . .
C43 C 0.8322(7) 0.6067(5) 0.5229(4) 0.114(4) Uani 1 1 d . . .
H43 H 0.8385 0.5474 0.5304 0.136 Uiso 1 1 calc R . .
C44 C 0.8243(5) 0.7789(5) 0.3812(4) 0.065(2) Uani 1 1 d . . .
C45 C 0.6198(6) 0.6313(8) 0.3209(5) 0.158(4) Uani 1 1 d U . .
H45 H 0.6513 0.6291 0.3591 0.190 Uiso 1 1 calc R . .
C46 C 0.5201(6) 0.6316(7) 0.3249(5) 0.160(4) Uani 1 1 d U . .
H46 H 0.4869 0.6336 0.3650 0.192 Uiso 1 1 calc R . .
C47 C 0.6200(6) 0.6444(7) 0.2159(5) 0.135(4) Uani 1 1 d U . .
H47 H 0.6518 0.6570 0.1751 0.162 Uiso 1 1 calc R . .
C48 C 0.5221(6) 0.6378(7) 0.2187(4) 0.133(3) Uani 1 1 d U . .
H48 H 0.4924 0.6401 0.1798 0.160 Uiso 1 1 calc R . .
C49 C 0.4706(5) 0.6290(6) 0.2714(5) 0.120(3) Uani 1 1 d U . .
C50 C 1.3615(6) 0.6314(6) 0.2843(5) 0.117(3) Uani 1 1 d U . .
H50 H 1.3351 0.6360 0.3260 0.140 Uiso 1 1 calc R . .
C51 C 1.3106(5) 0.6273(5) 0.2418(5) 0.122(3) Uani 1 1 d DU . .
H51 H 1.3398 0.6225 0.2009 0.146 Uiso 1 1 calc R . .
C52 C 1.2018(5) 0.6293(5) 0.2478(4) 0.087(2) Uani 1 1 d DU . .
C53 C 1.1520(5) 0.6374(5) 0.3095(5) 0.108(3) Uani 1 1 d . . .
H53 H 1.1841 0.6432 0.3463 0.129 Uiso 1 1 calc R . .
C54 C 1.0462(5) 0.6359(5) 0.3105(5) 0.100(3) Uani 1 1 d . . .
H54 H 1.0103 0.6366 0.3497 0.121 Uiso 1 1 calc R . .
C55 C 1.0513(5) 0.6295(5) 0.2004(4) 0.094(3) Uani 1 1 d . . .
H55 H 1.0188 0.6277 0.1630 0.113 Uiso 1 1 calc R . .
C56 C 1.1542(6) 0.6276(5) 0.1969(5) 0.111(3) Uani 1 1 d . . .
H56 H 1.1873 0.6250 0.1569 0.133 Uiso 1 1 calc R . .
C57 C 0.6125(5) 0.8744(7) 0.3046(4) 0.126(4) Uani 1 1 d U . .
H57 H 0.6391 0.8721 0.3446 0.151 Uiso 1 1 calc R . .
C58 C 0.5125(6) 0.8733(7) 0.3039(5) 0.136(4) Uani 1 1 d U . .
H58 H 0.4739 0.8704 0.3423 0.164 Uiso 1 1 calc R . .
C59 C 0.6287(6) 0.8803(7) 0.1994(5) 0.134(4) Uani 1 1 d U . .
H59 H 0.6677 0.8766 0.1618 0.161 Uiso 1 1 calc R . .
C60 C 0.5320(6) 0.8872(7) 0.1924(5) 0.135(3) Uani 1 1 d U . .
H60 H 0.5090 0.8994 0.1510 0.162 Uiso 1 1 calc R . .
C61 C 0.4725(4) 0.8767(6) 0.2433(5) 0.102(2) Uani 1 1 d DU . .
C62 C 0.3630(5) 0.8788(5) 0.2366(4) 0.140(4) Uani 1 1 d DU . .
H62 H 0.3451 0.8931 0.1941 0.168 Uiso 1 1 calc R . .
C63 C 0.2992(5) 0.8656(7) 0.2751(5) 0.155(3) Uani 1 1 d DU . .
H63 H 0.3121 0.8524 0.3187 0.185 Uiso 1 1 calc R . .
C64 C 1.1960(6) 0.8691(5) 0.2574(3) 0.102(2) Uani 1 1 d DU . .
C65 C 1.1409(7) 0.8609(6) 0.3153(4) 0.144(3) Uani 1 1 d DU . .
H65 H 1.1690 0.8541 0.3550 0.173 Uiso 1 1 calc R . .
C66 C 1.0410(7) 0.8632(6) 0.3123(5) 0.115(3) Uani 1 1 d U . .
H66 H 1.0017 0.8624 0.3502 0.138 Uiso 1 1 calc R . .
C67 C 1.0545(6) 0.8662(5) 0.2024(5) 0.123(4) Uani 1 1 d . . .
H67 H 1.0240 0.8677 0.1638 0.147 Uiso 1 1 calc R . .
C68 C 1.1551(6) 0.8636(5) 0.1997(4) 0.130(4) Uani 1 1 d DU . .
H68 H 1.1917 0.8586 0.1614 0.156 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 N1 2.300(5) . ?
Cd1 O3 2.305(5) . ?
Cd1 O1 2.330(4) . ?
Cd1 N2 2.345(6) . ?
Cd1 O8 2.409(5) . ?
Cd1 O2 2.504(4) . ?
Cd1 O4 2.578(5) . ?
Cd2 N3 2.298(5) . ?
Cd2 O7 2.338(5) . ?
Cd2 O4 2.346(5) . ?
Cd2 O5 2.354(5) . ?
Cd2 N4 2.364(6) . ?
Cd2 O6 2.500(4) . ?
Cd2 O8 2.546(4) . ?
O1 C1 1.190(8) . ?
O2 C1 1.250(8) . ?
O3 C22 1.366(8) . ?
O4 C22 1.234(8) . ?
O5 C23 1.174(8) . ?
O6 C23 1.283(8) . ?
O7 C44 1.297(8) . ?
O8 C44 1.286(8) . ?
N2 C54 1.311(10) . ?
N2 C55 1.327(9) . ?
N4 C67 1.284(10) . ?
N4 C66 1.315(10) . ?
N3 C59 1.277(10) . ?
N3 C57 1.309(9) . ?
N1 C47 1.285(9) . ?
N1 C45 1.301(10) . ?
S1 C8 1.779(8) . ?
S1 C5 1.793(7) . ?
S2 C16 1.788(7) . ?
S2 C15 1.793(8) 2_765 ?
S3 C27 1.773(7) . ?
S3 C30 1.789(8) . ?
S4 C37 1.727(8) 2_776 ?
S4 C38 1.764(8) . ?
C1 C2 1.538(7) . ?
C2 C3 1.339(9) . ?
C2 C7 1.358(10) . ?
C3 C4 1.412(10) . ?
C4 C5 1.373(11) . ?
C5 C6 1.317(10) . ?
C6 C7 1.417(9) . ?
C8 C9 1.497(11) . ?
C9 C14 1.400(10) . ?
C9 C10 1.416(11) . ?
C10 C11 1.361(12) . ?
C11 C12 1.438(10) . ?
C12 C13 1.363(11) . ?
C13 C14 1.364(11) . ?
C13 C15 1.505(10) . ?
C15 S2 1.793(8) 2_765 ?
C16 C21 1.332(10) . ?
C16 C17 1.445(10) . ?
C17 C18 1.384(9) . ?
C18 C19 1.384(9) . ?
C19 C20 1.435(10) . ?
C19 C22 1.493(9) . ?
C20 C21 1.367(9) . ?
C23 C24 1.527(7) . ?
C24 C25 1.349(9) . ?
C24 C29 1.413(10) . ?
C25 C26 1.411(9) . ?
C26 C27 1.299(9) . ?
C27 C28 1.317(10) . ?
C28 C29 1.442(10) . ?
C30 C31 1.525(10) . ?
C31 C32 1.431(9) . ?
C31 C36 1.435(11) . ?
C32 C33 1.413(11) . ?
C33 C34 1.413(12) . ?
C33 C37 1.455(10) . ?
C34 C35 1.335(10) . ?
C35 C36 1.398(12) . ?
C37 S4 1.727(8) 2_776 ?
C38 C39 1.390(10) . ?
C38 C43 1.393(11) . ?
C39 C40 1.352(9) . ?
C40 C41 1.348(9) . ?
C41 C42 1.398(9) . ?
C41 C44 1.433(9) . ?
C42 C43 1.391(9) . ?
C45 C46 1.393(11) . ?
C46 C49 1.355(13) . ?
C47 C48 1.374(11) . ?
C48 C49 1.264(12) . ?
C49 C50 1.534(11) 1_455 ?
C50 C51 1.183(11) . ?
C50 C49 1.534(11) 1_655 ?
C51 C52 1.520(7) . ?
C52 C56 1.292(11) . ?
C52 C53 1.438(11) . ?
C53 C54 1.480(10) . ?
C55 C56 1.438(10) . ?
C57 C58 1.402(11) . ?
C58 C61 1.406(12) . ?
C59 C60 1.372(10) . ?
C60 C61 1.296(11) . ?
C61 C62 1.548(7) . ?
C62 C63 1.162(7) . ?
C63 C64 1.513(10) 1_455 ?
C64 C65 1.376(7) . ?
C64 C68 1.378(7) . ?
C64 C63 1.513(10) 1_655 ?
C65 C66 1.404(12) . ?
C67 C68 1.405(11) . ?

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 O3 89.0(2) . . ?
N1 Cd1 O1 95.0(2) . . ?
O3 Cd1 O1 140.55(18) . . ?
N1 Cd1 N2 176.4(2) . . ?
O3 Cd1 N2 92.08(19) . . ?
O1 Cd1 N2 86.37(19) . . ?
N1 Cd1 O8 87.90(19) . . ?
O3 Cd1 O8 130.43(16) . . ?
O1 Cd1 O8 88.98(16) . . ?
N2 Cd1 O8 88.75(19) . . ?
N1 Cd1 O2 90.68(18) . . ?
O3 Cd1 O2 87.59(16) . . ?
O1 Cd1 O2 53.20(16) . . ?
N2 Cd1 O2 92.82(17) . . ?
O8 Cd1 O2 141.89(14) . . ?
N1 Cd1 O4 89.99(17) . . ?
O3 Cd1 O4 55.68(16) . . ?
O1 Cd1 O4 162.93(17) . . ?
N2 Cd1 O4 87.78(17) . . ?
O8 Cd1 O4 74.86(15) . . ?
O2 Cd1 O4 143.24(15) . . ?
N3 Cd2 O7 90.5(2) . . ?
N3 Cd2 O4 86.8(2) . . ?
O7 Cd2 O4 130.17(16) . . ?
N3 Cd2 O5 93.22(19) . . ?
O7 Cd2 O5 141.74(17) . . ?
O4 Cd2 O5 88.08(16) . . ?
N3 Cd2 N4 175.7(2) . . ?
O7 Cd2 N4 91.3(2) . . ?
O4 Cd2 N4 89.12(19) . . ?
O5 Cd2 N4 87.83(19) . . ?
N3 Cd2 O6 91.37(19) . . ?
O7 Cd2 O6 88.27(16) . . ?
O4 Cd2 O6 141.49(16) . . ?
O5 Cd2 O6 53.60(16) . . ?
N4 Cd2 O6 92.57(18) . . ?
N3 Cd2 O8 90.27(18) . . ?
O7 Cd2 O8 53.71(15) . . ?
O4 Cd2 O8 76.54(15) . . ?
O5 Cd2 O8 164.02(17) . . ?
N4 Cd2 O8 87.63(17) . . ?
O6 Cd2 O8 141.96(16) . . ?
C1 O1 Cd1 95.2(4) . . ?
C1 O2 Cd1 85.6(4) . . ?
C22 O3 Cd1 94.8(4) . . ?
C22 O4 Cd2 169.4(5) . . ?
C22 O4 Cd1 85.8(4) . . ?
Cd2 O4 Cd1 104.73(15) . . ?
C23 O5 Cd2 94.8(4) . . ?
C23 O6 Cd2 85.3(4) . . ?
C44 O7 Cd2 98.7(4) . . ?
C44 O8 Cd1 166.8(4) . . ?
C44 O8 Cd2 89.4(4) . . ?
Cd1 O8 Cd2 103.85(16) . . ?
C54 N2 C55 121.6(7) . . ?
C54 N2 Cd1 120.0(5) . . ?
C55 N2 Cd1 118.4(5) . . ?
C67 N4 C66 122.0(8) . . ?
C67 N4 Cd2 120.7(6) . . ?
C66 N4 Cd2 117.3(6) . . ?
C59 N3 C57 114.4(7) . . ?
C59 N3 Cd2 122.8(5) . . ?
C57 N3 Cd2 122.8(5) . . ?
C47 N1 C45 113.5(7) . . ?
C47 N1 Cd1 124.2(5) . . ?
C45 N1 Cd1 122.2(6) . . ?
C8 S1 C5 101.7(4) . . ?
C16 S2 C15 106.3(4) . 2_765 ?
C27 S3 C30 103.7(3) . . ?
C37 S4 C38 102.4(4) 2_776 . ?
O1 C1 O2 125.6(6) . . ?
O1 C1 C2 118.4(7) . . ?
O2 C1 C2 116.1(6) . . ?
C3 C2 C7 118.1(6) . . ?
C3 C2 C1 120.6(7) . . ?
C7 C2 C1 121.3(6) . . ?
C2 C3 C4 118.6(8) . . ?
C5 C4 C3 122.0(8) . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 S1 123.8(7) . . ?
C4 C5 S1 116.2(6) . . ?
C5 C6 C7 117.3(8) . . ?
C2 C7 C6 124.0(7) . . ?
C9 C8 S1 117.3(6) . . ?
C14 C9 C10 120.9(8) . . ?
C14 C9 C8 120.0(8) . . ?
C10 C9 C8 119.1(7) . . ?
C11 C10 C9 118.2(8) . . ?
C10 C11 C12 120.4(9) . . ?
C13 C12 C11 120.0(9) . . ?
C12 C13 C14 120.7(8) . . ?
C12 C13 C15 118.6(8) . . ?
C14 C13 C15 120.7(8) . . ?
C13 C14 C9 119.9(8) . . ?
C13 C15 S2 109.2(5) . 2_765 ?
C21 C16 C17 121.5(7) . . ?
C21 C16 S2 119.2(6) . . ?
C17 C16 S2 119.3(6) . . ?
C18 C17 C16 115.8(7) . . ?
C17 C18 C19 125.3(7) . . ?
C18 C19 C20 114.2(6) . . ?
C18 C19 C22 125.1(6) . . ?
C20 C19 C22 120.6(7) . . ?
C21 C20 C19 122.6(8) . . ?
C16 C21 C20 120.3(8) . . ?
O4 C22 O3 123.7(6) . . ?
O4 C22 C19 121.2(7) . . ?
O3 C22 C19 115.0(7) . . ?
O5 C23 O6 126.2(6) . . ?
O5 C23 C24 121.5(7) . . ?
O6 C23 C24 112.1(6) . . ?
C25 C24 C29 115.9(6) . . ?
C25 C24 C23 126.2(7) . . ?
C29 C24 C23 117.9(7) . . ?
C24 C25 C26 122.3(7) . . ?
C27 C26 C25 121.8(8) . . ?
C26 C27 C28 119.5(7) . . ?
C26 C27 S3 124.2(6) . . ?
C28 C27 S3 116.2(6) . . ?
C27 C28 C29 121.9(7) . . ?
C24 C29 C28 118.5(7) . . ?
C31 C30 S3 114.5(5) . . ?
C32 C31 C36 113.2(8) . . ?
C32 C31 C30 121.0(7) . . ?
C36 C31 C30 125.8(7) . . ?
C33 C32 C31 122.6(8) . . ?
C34 C33 C32 117.1(8) . . ?
C34 C33 C37 124.0(9) . . ?
C32 C33 C37 118.8(8) . . ?
C35 C34 C33 124.9(9) . . ?
C34 C35 C36 116.2(9) . . ?
C35 C36 C31 126.0(8) . . ?
C33 C37 S4 109.4(6) . 2_776 ?
C39 C38 C43 115.2(8) . . ?
C39 C38 S4 128.0(7) . . ?
C43 C38 S4 116.7(6) . . ?
C40 C39 C38 120.8(8) . . ?
C41 C40 C39 124.9(7) . . ?
C40 C41 C42 116.6(6) . . ?
C40 C41 C44 122.9(6) . . ?
C42 C41 C44 120.5(7) . . ?
C43 C42 C41 119.0(7) . . ?
C42 C43 C38 123.4(8) . . ?
O8 C44 O7 118.1(7) . . ?
O8 C44 C41 121.0(6) . . ?
O7 C44 C41 120.9(7) . . ?
N1 C45 C46 122.7(9) . . ?
C49 C46 C45 121.2(9) . . ?
N1 C47 C48 124.4(9) . . ?
C49 C48 C47 123.3(9) . . ?
C48 C49 C46 113.7(8) . . ?
C48 C49 C50 131.0(9) . 1_455 ?
C46 C49 C50 114.3(9) . 1_455 ?
C51 C50 C49 120.6(9) . 1_655 ?
C50 C51 C52 125.9(10) . . ?
C56 C52 C53 120.0(7) . . ?
C56 C52 C51 120.0(8) . . ?
C53 C52 C51 120.0(8) . . ?
C52 C53 C54 115.7(8) . . ?
N2 C54 C53 120.8(8) . . ?
N2 C55 C56 120.0(8) . . ?
C52 C56 C55 121.8(9) . . ?
N3 C57 C58 123.8(8) . . ?
C57 C58 C61 118.0(8) . . ?
N3 C59 C60 126.5(9) . . ?
C61 C60 C59 120.1(9) . . ?
C60 C61 C58 116.2(7) . . ?
C60 C61 C62 121.2(8) . . ?
C58 C61 C62 122.2(7) . . ?
C63 C62 C61 131.7(9) . . ?
C62 C63 C64 123.0(9) . 1_455 ?
C65 C64 C68 120.5(8) . . ?
C65 C64 C63 106.4(7) . 1_655 ?
C68 C64 C63 131.9(8) . 1_655 ?
C64 C65 C66 117.8(8) . . ?
N4 C66 C65 120.1(8) . . ?
N4 C67 C68 122.8(9) . . ?
C64 C68 C67 115.8(8) . . ?

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
N1 Cd1 O1 C1 90.8(5) . . . . ?
O3 Cd1 O1 C1 -3.8(6) . . . . ?
N2 Cd1 O1 C1 -92.6(5) . . . . ?
O8 Cd1 O1 C1 178.6(5) . . . . ?
O2 Cd1 O1 C1 3.6(4) . . . . ?
O4 Cd1 O1 C1 -162.9(5) . . . . ?
N1 Cd1 O2 C1 -99.1(4) . . . . ?
O3 Cd1 O2 C1 171.9(4) . . . . ?
O1 Cd1 O2 C1 -3.4(4) . . . . ?
N2 Cd1 O2 C1 79.9(4) . . . . ?
O8 Cd1 O2 C1 -11.7(5) . . . . ?
O4 Cd1 O2 C1 170.0(4) . . . . ?
N1 Cd1 O3 C22 91.4(4) . . . . ?
O1 Cd1 O3 C22 -171.9(3) . . . . ?
N2 Cd1 O3 C22 -85.1(4) . . . . ?
O8 Cd1 O3 C22 5.0(4) . . . . ?
O2 Cd1 O3 C22 -177.8(4) . . . . ?
O4 Cd1 O3 C22 0.8(3) . . . . ?
N3 Cd2 O4 C22 80(2) . . . . ?
O7 Cd2 O4 C22 168(2) . . . . ?
O5 Cd2 O4 C22 -13(2) . . . . ?
N4 Cd2 O4 C22 -101(2) . . . . ?
O6 Cd2 O4 C22 -8(3) . . . . ?
O8 Cd2 O4 C22 171(2) . . . . ?
N3 Cd2 O4 Cd1 -92.0(2) . . . . ?
O7 Cd2 O4 Cd1 -4.2(3) . . . . ?
O5 Cd2 O4 Cd1 174.64(19) . . . . ?
N4 Cd2 O4 Cd1 86.8(2) . . . . ?
O6 Cd2 O4 Cd1 179.81(19) . . . . ?
O8 Cd2 O4 Cd1 -0.98(16) . . . . ?
N1 Cd1 O4 C22 -89.7(4) . . . . ?
O3 Cd1 O4 C22 -0.9(4) . . . . ?
O1 Cd1 O4 C22 163.2(5) . . . . ?
N2 Cd1 O4 C22 93.2(4) . . . . ?
O8 Cd1 O4 C22 -177.5(4) . . . . ?
O2 Cd1 O4 C22 1.4(5) . . . . ?
N1 Cd1 O4 Cd2 88.9(2) . . . . ?
O3 Cd1 O4 Cd2 177.7(2) . . . . ?
O1 Cd1 O4 Cd2 -18.2(6) . . . . ?
N2 Cd1 O4 Cd2 -88.3(2) . . . . ?
O8 Cd1 O4 Cd2 1.05(17) . . . . ?
O2 Cd1 O4 Cd2 180.00(19) . . . . ?
N3 Cd2 O5 C23 90.8(5) . . . . ?
O7 Cd2 O5 C23 -4.0(6) . . . . ?
O4 Cd2 O5 C23 177.5(5) . . . . ?
N4 Cd2 O5 C23 -93.3(5) . . . . ?
O6 Cd2 O5 C23 1.5(5) . . . . ?
O8 Cd2 O5 C23 -166.9(6) . . . . ?
N3 Cd2 O6 C23 -94.3(4) . . . . ?
O7 Cd2 O6 C23 175.2(4) . . . . ?
O4 Cd2 O6 C23 -7.8(5) . . . . ?
O5 Cd2 O6 C23 -1.4(4) . . . . ?
N4 Cd2 O6 C23 84.0(4) . . . . ?
O8 Cd2 O6 C23 173.5(4) . . . . ?
N3 Cd2 O7 C44 92.3(4) . . . . ?
O4 Cd2 O7 C44 6.1(5) . . . . ?
O5 Cd2 O7 C44 -171.9(4) . . . . ?
N4 Cd2 O7 C44 -83.8(4) . . . . ?
O6 Cd2 O7 C44 -176.4(4) . . . . ?
O8 Cd2 O7 C44 2.3(4) . . . . ?
N1 Cd1 O8 C44 89.8(19) . . . . ?
O3 Cd1 O8 C44 176.8(18) . . . . ?
O1 Cd1 O8 C44 -5.2(19) . . . . ?
N2 Cd1 O8 C44 -91.6(19) . . . . ?
O2 Cd1 O8 C44 1(2) . . . . ?
O4 Cd1 O8 C44 -180(100) . . . . ?
N1 Cd1 O8 Cd2 -91.5(2) . . . . ?
O3 Cd1 O8 Cd2 -4.6(3) . . . . ?
O1 Cd1 O8 Cd2 173.48(19) . . . . ?
N2 Cd1 O8 Cd2 87.08(19) . . . . ?
O2 Cd1 O8 Cd2 -179.94(18) . . . . ?
O4 Cd1 O8 Cd2 -0.96(15) . . . . ?
N3 Cd2 O8 C44 -92.6(4) . . . . ?
O7 Cd2 O8 C44 -2.3(4) . . . . ?
O4 Cd2 O8 C44 -179.3(4) . . . . ?
O5 Cd2 O8 C44 164.7(6) . . . . ?
N4 Cd2 O8 C44 91.1(4) . . . . ?
O6 Cd2 O8 C44 -0.1(5) . . . . ?
N3 Cd2 O8 Cd1 87.7(2) . . . . ?
O7 Cd2 O8 Cd1 178.0(3) . . . . ?
O4 Cd2 O8 Cd1 1.05(17) . . . . ?
O5 Cd2 O8 Cd1 -15.0(7) . . . . ?
N4 Cd2 O8 Cd1 -88.6(2) . . . . ?
O6 Cd2 O8 Cd1 -179.76(19) . . . . ?
N1 Cd1 N2 C54 66(4) . . . . ?
O3 Cd1 N2 C54 173.7(6) . . . . ?
O1 Cd1 N2 C54 -45.8(6) . . . . ?
O8 Cd1 N2 C54 43.2(6) . . . . ?
O2 Cd1 N2 C54 -98.7(6) . . . . ?
O4 Cd1 N2 C54 118.1(6) . . . . ?
N1 Cd1 N2 C55 -117(3) . . . . ?
O3 Cd1 N2 C55 -9.7(5) . . . . ?
O1 Cd1 N2 C55 130.8(5) . . . . ?
O8 Cd1 N2 C55 -140.1(5) . . . . ?
O2 Cd1 N2 C55 78.0(5) . . . . ?
O4 Cd1 N2 C55 -65.2(5) . . . . ?
N3 Cd2 N4 C67 62(3) . . . . ?
O7 Cd2 N4 C67 176.0(6) . . . . ?
O4 Cd2 N4 C67 45.9(6) . . . . ?
O5 Cd2 N4 C67 -42.2(6) . . . . ?
O6 Cd2 N4 C67 -95.6(6) . . . . ?
O8 Cd2 N4 C67 122.4(6) . . . . ?
N3 Cd2 N4 C66 -120(3) . . . . ?
O7 Cd2 N4 C66 -5.8(6) . . . . ?
O4 Cd2 N4 C66 -135.9(6) . . . . ?
O5 Cd2 N4 C66 136.0(6) . . . . ?
O6 Cd2 N4 C66 82.6(6) . . . . ?
O8 Cd2 N4 C66 -59.4(6) . . . . ?
O7 Cd2 N3 C59 -175.1(7) . . . . ?
O4 Cd2 N3 C59 -44.9(7) . . . . ?
O5 Cd2 N3 C59 43.0(7) . . . . ?
N4 Cd2 N3 C59 -61(3) . . . . ?
O6 Cd2 N3 C59 96.6(7) . . . . ?
O8 Cd2 N3 C59 -121.4(7) . . . . ?
O7 Cd2 N3 C57 2.4(7) . . . . ?
O4 Cd2 N3 C57 132.6(7) . . . . ?
O5 Cd2 N3 C57 -139.5(7) . . . . ?
N4 Cd2 N3 C57 116(3) . . . . ?
O6 Cd2 N3 C57 -85.9(7) . . . . ?
O8 Cd2 N3 C57 56.1(7) . . . . ?
O3 Cd1 N1 C47 -1.9(7) . . . . ?
O1 Cd1 N1 C47 -142.6(7) . . . . ?
N2 Cd1 N1 C47 106(4) . . . . ?
O8 Cd1 N1 C47 128.6(7) . . . . ?
O2 Cd1 N1 C47 -89.5(7) . . . . ?
O4 Cd1 N1 C47 53.7(7) . . . . ?
O3 Cd1 N1 C45 -178.0(8) . . . . ?
O1 Cd1 N1 C45 41.4(8) . . . . ?
N2 Cd1 N1 C45 -70(4) . . . . ?
O8 Cd1 N1 C45 -47.4(8) . . . . ?
O2 Cd1 N1 C45 94.5(8) . . . . ?
O4 Cd1 N1 C45 -122.3(8) . . . . ?
Cd1 O1 C1 O2 -7.2(8) . . . . ?
Cd1 O1 C1 C2 171.9(6) . . . . ?
Cd1 O2 C1 O1 6.6(8) . . . . ?
Cd1 O2 C1 C2 -172.4(6) . . . . ?
O1 C1 C2 C3 -18.6(11) . . . . ?
O2 C1 C2 C3 160.5(7) . . . . ?
O1 C1 C2 C7 162.3(8) . . . . ?
O2 C1 C2 C7 -18.6(11) . . . . ?
C7 C2 C3 C4 1.1(12) . . . . ?
C1 C2 C3 C4 -178.1(7) . . . . ?
C2 C3 C4 C5 0.0(14) . . . . ?
C3 C4 C5 C6 -0.8(14) . . . . ?
C3 C4 C5 S1 -178.0(7) . . . . ?
C8 S1 C5 C6 35.9(9) . . . . ?
C8 S1 C5 C4 -147.0(7) . . . . ?
C4 C5 C6 C7 0.5(14) . . . . ?
S1 C5 C6 C7 177.5(6) . . . . ?
C3 C2 C7 C6 -1.4(13) . . . . ?
C1 C2 C7 C6 177.7(8) . . . . ?
C5 C6 C7 C2 0.6(14) . . . . ?
C5 S1 C8 C9 71.7(7) . . . . ?
S1 C8 C9 C14 -111.3(8) . . . . ?
S1 C8 C9 C10 66.1(9) . . . . ?
C14 C9 C10 C11 -1.1(13) . . . . ?
C8 C9 C10 C11 -178.5(8) . . . . ?
C9 C10 C11 C12 1.0(13) . . . . ?
C10 C11 C12 C13 0.6(13) . . . . ?
C11 C12 C13 C14 -2.2(13) . . . . ?
C11 C12 C13 C15 176.9(7) . . . . ?
C12 C13 C14 C9 2.1(12) . . . . ?
C15 C13 C14 C9 -177.0(7) . . . . ?
C10 C9 C14 C13 -0.4(12) . . . . ?
C8 C9 C14 C13 176.9(7) . . . . ?
C12 C13 C15 S2 87.5(9) . . . 2_765 ?
C14 C13 C15 S2 -93.4(8) . . . 2_765 ?
C15 S2 C16 C21 171.9(8) 2_765 . . . ?
C15 S2 C16 C17 -11.3(9) 2_765 . . . ?
C21 C16 C17 C18 0.9(13) . . . . ?
S2 C16 C17 C18 -175.8(6) . . . . ?
C16 C17 C18 C19 -1.6(13) . . . . ?
C17 C18 C19 C20 -1.2(11) . . . . ?
C17 C18 C19 C22 -176.8(7) . . . . ?
C18 C19 C20 C21 5.1(11) . . . . ?
C22 C19 C20 C21 -179.1(7) . . . . ?
C17 C16 C21 C20 2.8(14) . . . . ?
S2 C16 C21 C20 179.5(7) . . . . ?
C19 C20 C21 C16 -6.0(14) . . . . ?
Cd2 O4 C22 O3 -171(2) . . . . ?
Cd1 O4 C22 O3 1.5(6) . . . . ?
Cd2 O4 C22 C19 5(3) . . . . ?
Cd1 O4 C22 C19 177.5(6) . . . . ?
Cd1 O3 C22 O4 -1.6(7) . . . . ?
Cd1 O3 C22 C19 -177.9(5) . . . . ?
C18 C19 C22 O4 -176.5(7) . . . . ?
C20 C19 C22 O4 8.1(10) . . . . ?
C18 C19 C22 O3 -0.1(10) . . . . ?
C20 C19 C22 O3 -175.5(6) . . . . ?
Cd2 O5 C23 O6 -2.9(9) . . . . ?
Cd2 O5 C23 C24 172.9(6) . . . . ?
Cd2 O6 C23 O5 2.7(8) . . . . ?
Cd2 O6 C23 C24 -173.4(6) . . . . ?
O5 C23 C24 C25 169.6(8) . . . . ?
O6 C23 C24 C25 -14.1(11) . . . . ?
O5 C23 C24 C29 -9.2(11) . . . . ?
O6 C23 C24 C29 167.1(7) . . . . ?
C29 C24 C25 C26 -0.9(12) . . . . ?
C23 C24 C25 C26 -179.7(7) . . . . ?
C24 C25 C26 C27 -0.8(13) . . . . ?
C25 C26 C27 C28 0.4(14) . . . . ?
C25 C26 C27 S3 179.7(6) . . . . ?
C30 S3 C27 C26 31.3(9) . . . . ?
C30 S3 C27 C28 -149.3(7) . . . . ?
C26 C27 C28 C29 1.6(14) . . . . ?
S3 C27 C28 C29 -177.8(7) . . . . ?
C25 C24 C29 C28 2.8(12) . . . . ?
C23 C24 C29 C28 -178.3(7) . . . . ?
C27 C28 C29 C24 -3.3(14) . . . . ?
C27 S3 C30 C31 73.0(6) . . . . ?
S3 C30 C31 C32 -110.5(7) . . . . ?
S3 C30 C31 C36 68.1(9) . . . . ?
C36 C31 C32 C33 0.3(11) . . . . ?
C30 C31 C32 C33 179.1(7) . . . . ?
C31 C32 C33 C34 -1.5(12) . . . . ?
C31 C32 C33 C37 -179.1(7) . . . . ?
C32 C33 C34 C35 1.5(14) . . . . ?
C37 C33 C34 C35 179.0(9) . . . . ?
C33 C34 C35 C36 -0.3(15) . . . . ?
C34 C35 C36 C31 -1.1(14) . . . . ?
C32 C31 C36 C35 1.0(12) . . . . ?
C30 C31 C36 C35 -177.7(8) . . . . ?
C34 C33 C37 S4 86.6(10) . . . 2_776 ?
C32 C33 C37 S4 -96.0(9) . . . 2_776 ?
C37 S4 C38 C39 -13.2(11) 2_776 . . . ?
C37 S4 C38 C43 169.3(8) 2_776 . . . ?
C43 C38 C39 C40 -1.9(15) . . . . ?
S4 C38 C39 C40 -179.4(8) . . . . ?
C38 C39 C40 C41 2.8(17) . . . . ?
C39 C40 C41 C42 -1.1(14) . . . . ?
C39 C40 C41 C44 -179.1(9) . . . . ?
C40 C41 C42 C43 -1.3(12) . . . . ?
C44 C41 C42 C43 176.8(8) . . . . ?
C41 C42 C43 C38 2.0(14) . . . . ?
C39 C38 C43 C42 -0.4(15) . . . . ?
S4 C38 C43 C42 177.3(8) . . . . ?
Cd1 O8 C44 O7 -177.6(15) . . . . ?
Cd2 O8 C44 O7 3.7(6) . . . . ?
Cd1 O8 C44 C41 1(2) . . . . ?
Cd2 O8 C44 C41 -177.6(6) . . . . ?
Cd2 O7 C44 O8 -4.1(7) . . . . ?
Cd2 O7 C44 C41 177.2(6) . . . . ?
C40 C41 C44 O8 -179.8(7) . . . . ?
C42 C41 C44 O8 2.3(11) . . . . ?
C40 C41 C44 O7 -1.1(12) . . . . ?
C42 C41 C44 O7 -179.1(7) . . . . ?
C47 N1 C45 C46 5.5(16) . . . . ?
Cd1 N1 C45 C46 -178.1(8) . . . . ?
N1 C45 C46 C49 4.6(19) . . . . ?
C45 N1 C47 C48 -11.1(15) . . . . ?
Cd1 N1 C47 C48 172.6(8) . . . . ?
N1 C47 C48 C49 6.9(19) . . . . ?
C47 C48 C49 C46 3.7(18) . . . . ?
C47 C48 C49 C50 171.7(10) . . . 1_455 ?
C45 C46 C49 C48 -8.9(17) . . . . ?
C45 C46 C49 C50 -178.9(10) . . . 1_455 ?
C49 C50 C51 C52 -179.7(8) 1_655 . . . ?
C50 C51 C52 C56 177.4(10) . . . . ?
C50 C51 C52 C53 0.5(14) . . . . ?
C56 C52 C53 C54 4.9(12) . . . . ?
C51 C52 C53 C54 -178.1(7) . . . . ?
C55 N2 C54 C53 2.7(11) . . . . ?
Cd1 N2 C54 C53 179.2(5) . . . . ?
C52 C53 C54 N2 -4.8(11) . . . . ?
C54 N2 C55 C56 -0.4(11) . . . . ?
Cd1 N2 C55 C56 -176.9(5) . . . . ?
C53 C52 C56 C55 -3.0(13) . . . . ?
C51 C52 C56 C55 -179.9(7) . . . . ?
N2 C55 C56 C52 0.5(13) . . . . ?
C59 N3 C57 C58 -1.0(14) . . . . ?
Cd2 N3 C57 C58 -178.7(7) . . . . ?
N3 C57 C58 C61 0.1(16) . . . . ?
C57 N3 C59 C60 7.2(15) . . . . ?
Cd2 N3 C59 C60 -175.1(8) . . . . ?
N3 C59 C60 C61 -12.9(18) . . . . ?
C59 C60 C61 C58 10.7(16) . . . . ?
C59 C60 C61 C62 -176.3(9) . . . . ?
C57 C58 C61 C60 -5.1(15) . . . . ?
C57 C58 C61 C62 -178.0(8) . . . . ?
C60 C61 C62 C63 174.5(13) . . . . ?
C58 C61 C62 C63 -13.0(18) . . . . ?
C61 C62 C63 C64 -178.3(8) . . . 1_455 ?
C68 C64 C65 C66 -11.8(14) . . . . ?
C63 C64 C65 C66 179.2(8) 1_655 . . . ?
C67 N4 C66 C65 1.3(13) . . . . ?
Cd2 N4 C66 C65 -176.9(7) . . . . ?
C64 C65 C66 N4 5.1(14) . . . . ?
C66 N4 C67 C68 -1.0(13) . . . . ?
Cd2 N4 C67 C68 177.1(6) . . . . ?
C65 C64 C68 C67 11.9(13) . . . . ?
C63 C64 C68 C67 177.6(9) 1_655 . . . ?
N4 C67 C68 C64 -5.5(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.116

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.018 0.544 0.463 10 1 ' '
2 0.500 0.835 -0.051 1758 291 ' '
3 0.979 0.449 0.542 9 2 ' '
_platon_squeeze_details          
; 
;
