# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_exp_1235
_database_code_depnum_ccdc_archive 'CCDC 1416750'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69.50 H66 Cd N4 O11.50 S2'
_chemical_formula_weight         1317.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   28.3363(8)
_cell_length_b                   13.4618(3)
_cell_length_c                   18.2577(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.780(3)
_cell_angle_gamma                90.00
_cell_volume                     6668.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.02(10)
_cell_measurement_reflns_used    6261
_cell_measurement_theta_min      4.7220
_cell_measurement_theta_max      70.9570

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2732
_exptl_absorpt_coefficient_mu    3.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3649
_exptl_absorpt_correction_T_max  0.4020
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.02(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            11815
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         66.49
_reflns_number_total             5874
_reflns_number_gt                5360
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0989P)²+14.1973P] 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         5874
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Cd1 Cd 0.2500 1.2500 0.0000 0.01757(14) Uani 1 2 d S . .
N1 N 0.27523(10) 1.0874(2) -0.00998(14) 0.0225(6) Uani 1 1 d . . .
N2 N 0.66795(10) 0.2973(2) 0.47047(15) 0.0227(6) Uani 1 1 d . . .
O1 O 0.36040(9) 0.57441(17) 0.13067(12) 0.0292(5) Uani 1 1 d . . .
O2 O 0.42412(9) 0.5186(2) 0.27874(13) 0.0318(6) Uani 1 1 d . . .
O3 O 0.25679(9) 1.2215(2) 0.12657(14) 0.0301(5) Uani 1 1 d . . .
O4 O 0.29380(9) 1.32480(18) 0.23730(13) 0.0299(5) Uani 1 1 d . . .
O5 O 0.22347(10) 1.2174(2) 0.23417(15) 0.0350(6) Uani 1 1 d . . .
O6 O 0.5000 0.0715(8) 0.2500 0.082(4) Uani 0.50 2 d SP A 2
H6 H 0.4732 0.0512 0.2524 0.122 Uiso 0.25 1 calc PR A 2
O7 O 0.5359(3) 0.7894(6) 0.3183(4) 0.071(2) Uani 0.50 1 d P B 2
H7 H 0.5159 0.7955 0.2760 0.085 Uiso 0.50 1 calc PR B 2
S1 S 0.26722(3) 1.23384(6) 0.20998(5) 0.0226(2) Uani 1 1 d . . .
C1 C 0.30231(15) 1.0421(3) 0.05352(19) 0.0355(8) Uani 1 1 d . . .
H1 H 0.3134 1.0795 0.0980 0.043 Uiso 1 1 calc R . .
C2 C 0.31468(15) 0.9432(3) 0.05649(19) 0.0353(9) Uani 1 1 d . . .
H2 H 0.3337 0.9155 0.1022 0.042 Uiso 1 1 calc R . .
C3 C 0.29895(11) 0.8843(2) -0.00839(17) 0.0216(6) Uani 1 1 d . . .
C4 C 0.27252(13) 0.9325(2) -0.07469(18) 0.0263(7) Uani 1 1 d . . .
H4 H 0.2621 0.8972 -0.1204 0.032 Uiso 1 1 calc R . .
C5 C 0.26162(12) 1.0318(2) -0.07347(18) 0.0254(7) Uani 1 1 d . . .
H5 H 0.2439 1.0619 -0.1190 0.031 Uiso 1 1 calc R . .
C6 C 0.30987(12) 0.7757(3) -0.00701(18) 0.0198(6) Uani 1 1 d . . .
C7 C 0.33172(13) 0.7277(3) 0.06237(19) 0.0232(7) Uani 1 1 d . . .
H7A H 0.3403 0.7642 0.1076 0.028 Uiso 1 1 calc R . .
C8 C 0.34062(11) 0.6271(2) 0.06451(17) 0.0222(6) Uani 1 1 d . . .
C9 C 0.32847(12) 0.5713(2) -0.00283(18) 0.0234(7) Uani 1 1 d . . .
H9 H 0.3352 0.5036 -0.0016 0.028 Uiso 1 1 calc R . .
C10 C 0.30628(12) 0.6183(3) -0.07137(17) 0.0262(7) Uani 1 1 d . . .
H10 H 0.2974 0.5815 -0.1164 0.031 Uiso 1 1 calc R . .
C11 C 0.29699(13) 0.7198(3) -0.07393(19) 0.0255(7) Uani 1 1 d . . .
H11 H 0.2821 0.7504 -0.1205 0.031 Uiso 1 1 calc R . .
C12 C 0.64390(13) 0.2950(3) 0.52403(19) 0.0294(7) Uani 1 1 d . . .
H12 H 0.6612 0.2773 0.5738 0.035 Uiso 1 1 calc R . .
C13 C 0.59426(13) 0.3180(3) 0.5079(2) 0.0342(8) Uani 1 1 d . . .
H13 H 0.5790 0.3159 0.5466 0.041 Uiso 1 1 calc R . .
C14 C 0.56721(12) 0.3443(3) 0.4337(2) 0.0314(8) Uani 1 1 d . . .
C15 C 0.59266(12) 0.3486(3) 0.3796(2) 0.0297(7) Uani 1 1 d . . .
H15 H 0.5764 0.3676 0.3297 0.036 Uiso 1 1 calc R . .
C16 C 0.64218(11) 0.3245(2) 0.39955(18) 0.0239(7) Uani 1 1 d . . .
H16 H 0.6584 0.3274 0.3620 0.029 Uiso 1 1 calc R . .
C17 C 0.51338(13) 0.3646(3) 0.4134(2) 0.0385(9) Uani 1 1 d . . .
C18 C 0.49222(13) 0.4329(3) 0.35616(19) 0.0317(8) Uani 1 1 d . . .
H18 H 0.5118 0.4671 0.3315 0.038 Uiso 1 1 calc R . .
C19 C 0.44149(13) 0.4498(3) 0.3360(2) 0.0335(8) Uani 1 1 d . . .
C20 C 0.41174(14) 0.3984(4) 0.3714(2) 0.0488(12) Uani 1 1 d . . .
H20 H 0.3779 0.4089 0.3570 0.059 Uiso 1 1 calc R . .
C21 C 0.43333(16) 0.3311(5) 0.4285(3) 0.0652(17) Uani 1 1 d . . .
H21 H 0.4138 0.2971 0.4532 0.078 Uiso 1 1 calc R . .
C22 C 0.48373(15) 0.3137(4) 0.4495(3) 0.0561(14) Uani 1 1 d . . .
H22 H 0.4977 0.2679 0.4878 0.067 Uiso 1 1 calc R . .
C23 C 0.36279(13) 0.6236(3) 0.20092(18) 0.0293(7) Uani 1 1 d . . .
H23A H 0.3318 0.6565 0.1974 0.035 Uiso 1 1 calc R . .
H23B H 0.3887 0.6732 0.2121 0.035 Uiso 1 1 calc R . .
C24 C 0.37327(13) 0.5465(3) 0.26280(19) 0.0311(8) Uani 1 1 d . . .
H24A H 0.3670 0.5733 0.3084 0.037 Uiso 1 1 calc R . .
H24B H 0.3522 0.4891 0.2461 0.037 Uiso 1 1 calc R . .
C25 C 0.30760(13) 1.1337(3) 0.24823(19) 0.0268(7) Uani 1 1 d . . .
C26 C 0.35707(16) 1.1500(3) 0.2810(3) 0.0548(12) Uani 1 1 d . . .
H26 H 0.3696 1.2143 0.2852 0.066 Uiso 1 1 calc R . .
C27 C 0.3883(2) 1.0702(4) 0.3078(4) 0.085(2) Uani 1 1 d . . .
H27 H 0.4217 1.0816 0.3305 0.102 Uiso 1 1 calc R . .
C28 C 0.3703(2) 0.9728(4) 0.3012(3) 0.0627(14) Uani 1 1 d . . .
C29 C 0.32080(18) 0.9586(3) 0.2694(2) 0.0429(10) Uani 1 1 d . . .
H29 H 0.3080 0.8946 0.2655 0.051 Uiso 1 1 calc R . .
C30 C 0.28951(15) 1.0375(3) 0.2431(2) 0.0339(8) Uani 1 1 d . . .
H30 H 0.2560 1.0260 0.2217 0.041 Uiso 1 1 calc R . .
C31 C 0.4045(3) 0.8865(5) 0.3304(5) 0.119(3) Uani 1 1 d . . .
H31A H 0.4277 0.8813 0.3013 0.178 Uiso 1 1 calc R . .
H31B H 0.3856 0.8263 0.3252 0.178 Uiso 1 1 calc R . .
H31C H 0.4218 0.8970 0.3834 0.178 Uiso 1 1 calc R . .
C32 C 0.5649(6) 1.0181(14) 0.4641(11) 0.099(5) Uani 0.50 1 d P C 1
H32 H 0.5695 1.0581 0.5071 0.119 Uiso 0.50 1 calc PR C 1
C33 C 0.5607(6) 1.0640(16) 0.3974(11) 0.115(6) Uani 0.50 1 d P C 1
H33 H 0.5622 1.1323 0.3908 0.139 Uiso 0.50 1 calc PR C 1
C34 C 0.5539(5) 0.9958(13) 0.3416(11) 0.101(5) Uani 0.50 1 d P C 1
H34 H 0.5507 1.0221 0.2933 0.121 Uiso 0.50 1 calc PR C 1
C35 C 0.5510(6) 0.8971(17) 0.3431(11) 0.115(6) Uani 0.50 1 d P C 1
H35 H 0.5461 0.8590 0.2991 0.139 Uiso 0.50 1 calc PR C 1
C36 C 0.5556(6) 0.8547(16) 0.4133(10) 0.108(5) Uani 0.50 1 d P C 1
H36 H 0.5537 0.7863 0.4192 0.129 Uiso 0.50 1 calc PR C 1
C37 C 0.5632(6) 0.9191(17) 0.4747(11) 0.113(5) Uani 0.50 1 d P C 1
H37 H 0.5672 0.8940 0.5236 0.135 Uiso 0.50 1 calc PR C 1
C38 C 0.5000 0.1780(14) 0.2500 0.108(8) Uani 0.50 2 d SP A 2
H38A H 0.4678 0.2017 0.2224 0.163 Uiso 0.25 1 calc PR A 2
H38B H 0.5238 0.2017 0.2259 0.163 Uiso 0.25 1 calc PR A 2
H38C H 0.5084 0.2017 0.3017 0.163 Uiso 0.25 1 calc PR A 2
C39 C 0.5247(4) 0.7043(12) 0.3543(6) 0.072(3) Uani 0.50 1 d P B 2
H39A H 0.5458 0.7013 0.4059 0.109 Uiso 0.50 1 calc PR B 2
H39B H 0.5296 0.6463 0.3269 0.109 Uiso 0.50 1 calc PR B 2
H39C H 0.4909 0.7073 0.3548 0.109 Uiso 0.50 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.295(2) . ?
Cd1 O3 2.295(2) 7_575 ?
Cd1 N2 2.319(3) 8_465 ?
Cd1 N2 2.319(3) 2_665 ?
Cd1 N1 2.326(3) . ?
Cd1 N1 2.326(3) 7_575 ?
N1 C1 1.339(4) . ?
N1 C5 1.340(4) . ?
N2 C16 1.341(4) . ?
N2 C12 1.344(4) . ?
N2 Cd1 2.319(3) 2_645 ?
O1 C8 1.373(4) . ?
O1 C23 1.428(4) . ?
O2 C19 1.376(4) . ?
O2 C24 1.435(4) . ?
O3 S1 1.475(3) . ?
O4 S1 1.449(3) . ?
O5 S1 1.448(3) . ?
O6 C38 1.43(2) . ?
O6 H6 0.8200 . ?
O7 C39 1.402(16) . ?
O7 H7 0.8200 . ?
S1 C25 1.775(4) . ?
C1 C2 1.374(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(4) . ?
C3 C6 1.493(5) . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C11 1.391(5) . ?
C6 C7 1.397(5) . ?
C7 C8 1.377(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.396(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.387(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(5) . ?
C14 C17 1.487(5) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.390(6) . ?
C17 C18 1.392(5) . ?
C18 C19 1.396(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(5) . ?
C20 C21 1.383(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.499(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.374(5) . ?
C25 C30 1.387(5) . ?
C26 C27 1.388(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(7) . ?
C28 C31 1.507(7) . ?
C29 C30 1.377(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.34(2) . ?
C32 C37 1.35(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.34(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.33(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.37(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.38(2) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
O3 Cd1 O3 180.00(14) . 7_575 ?
O3 Cd1 N2 88.57(9) . 8_465 ?
O3 Cd1 N2 91.43(9) 7_575 8_465 ?
O3 Cd1 N2 91.43(9) . 2_665 ?
O3 Cd1 N2 88.57(9) 7_575 2_665 ?
N2 Cd1 N2 180.0 8_465 2_665 ?
O3 Cd1 N1 89.04(9) . . ?
O3 Cd1 N1 90.96(9) 7_575 . ?
N2 Cd1 N1 91.93(9) 8_465 . ?
N2 Cd1 N1 88.07(9) 2_665 . ?
O3 Cd1 N1 90.96(9) . 7_575 ?
O3 Cd1 N1 89.04(9) 7_575 7_575 ?
N2 Cd1 N1 88.07(9) 8_465 7_575 ?
N2 Cd1 N1 91.93(9) 2_665 7_575 ?
N1 Cd1 N1 180.0 . 7_575 ?
C1 N1 C5 116.4(3) . . ?
C1 N1 Cd1 118.3(2) . . ?
C5 N1 Cd1 125.1(2) . . ?
C16 N2 C12 117.4(3) . . ?
C16 N2 Cd1 122.0(2) . 2_645 ?
C12 N2 Cd1 120.6(2) . 2_645 ?
C8 O1 C23 116.9(3) . . ?
C19 O2 C24 116.6(3) . . ?
S1 O3 Cd1 162.66(18) . . ?
C38 O6 H6 109.5 . . ?
C39 O7 H7 109.5 . . ?
O5 S1 O4 115.48(16) . . ?
O5 S1 O3 111.32(16) . . ?
O4 S1 O3 112.35(15) . . ?
O5 S1 C25 105.96(16) . . ?
O4 S1 C25 107.11(16) . . ?
O3 S1 C25 103.59(16) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 115.9(3) . . ?
C4 C3 C6 122.0(3) . . ?
C2 C3 C6 122.1(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C11 C6 C7 118.8(3) . . ?
C11 C6 C3 121.0(3) . . ?
C7 C6 C3 120.2(3) . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
O1 C8 C7 123.9(3) . . ?
O1 C8 C9 115.6(3) . . ?
C7 C8 C9 120.5(3) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C6 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
N2 C12 C13 122.5(3) . . ?
N2 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 116.8(3) . . ?
C15 C14 C17 121.6(3) . . ?
C13 C14 C17 121.7(3) . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N2 C16 C15 123.1(3) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C22 C17 C18 119.6(3) . . ?
C22 C17 C14 120.6(3) . . ?
C18 C17 C14 119.8(3) . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
O2 C19 C20 123.9(3) . . ?
O2 C19 C18 115.2(3) . . ?
C20 C19 C18 120.9(3) . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
O1 C23 C24 107.7(3) . . ?
O1 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O1 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
O2 C24 C23 107.6(3) . . ?
O2 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
O2 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C26 C25 C30 119.3(4) . . ?
C26 C25 S1 120.7(3) . . ?
C30 C25 S1 119.9(3) . . ?
C25 C26 C27 119.7(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 121.1(5) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 118.1(4) . . ?
C29 C28 C31 121.2(5) . . ?
C27 C28 C31 120.7(6) . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 126.0(19) . . ?
C33 C32 H32 117.0 . . ?
C37 C32 H32 117.0 . . ?
C32 C33 C34 109(2) . . ?
C32 C33 H33 125.4 . . ?
C34 C33 H33 125.4 . . ?
C35 C34 C33 131(2) . . ?
C35 C34 H34 114.3 . . ?
C33 C34 H34 114.3 . . ?
C34 C35 C36 116(2) . . ?
C34 C35 H35 121.8 . . ?
C36 C35 H35 121.8 . . ?
C35 C36 C37 116(2) . . ?
C35 C36 H36 121.8 . . ?
C37 C36 H36 121.8 . . ?
C32 C37 C36 120.4(19) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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
O3 Cd1 N1 C1 -24.6(3) . . . . ?
O3 Cd1 N1 C1 155.4(3) 7_575 . . . ?
N2 Cd1 N1 C1 -113.1(3) 8_465 . . . ?
N2 Cd1 N1 C1 66.9(3) 2_665 . . . ?
N1 Cd1 N1 C1 95(36) 7_575 . . . ?
O3 Cd1 N1 C5 149.8(3) . . . . ?
O3 Cd1 N1 C5 -30.2(3) 7_575 . . . ?
N2 Cd1 N1 C5 61.3(3) 8_465 . . . ?
N2 Cd1 N1 C5 -118.7(3) 2_665 . . . ?
N1 Cd1 N1 C5 -91(36) 7_575 . . . ?
O3 Cd1 O3 S1 75.6(9) 7_575 . . . ?
N2 Cd1 O3 S1 -128.0(6) 8_465 . . . ?
N2 Cd1 O3 S1 52.0(6) 2_665 . . . ?
N1 Cd1 O3 S1 140.1(6) . . . . ?
N1 Cd1 O3 S1 -39.9(6) 7_575 . . . ?
Cd1 O3 S1 O5 124.0(6) . . . . ?
Cd1 O3 S1 O4 -7.3(6) . . . . ?
Cd1 O3 S1 C25 -122.5(6) . . . . ?
C5 N1 C1 C2 -2.4(6) . . . . ?
Cd1 N1 C1 C2 172.5(3) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
C1 C2 C3 C4 2.5(6) . . . . ?
C1 C2 C3 C6 -177.6(4) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
C6 C3 C4 C5 177.7(3) . . . . ?
C1 N1 C5 C4 2.6(5) . . . . ?
Cd1 N1 C5 C4 -171.9(3) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C4 C3 C6 C11 4.9(5) . . . . ?
C2 C3 C6 C11 -175.0(3) . . . . ?
C4 C3 C6 C7 -172.8(3) . . . . ?
C2 C3 C6 C7 7.3(5) . . . . ?
C11 C6 C7 C8 0.4(5) . . . . ?
C3 C6 C7 C8 178.1(3) . . . . ?
C23 O1 C8 C7 12.4(5) . . . . ?
C23 O1 C8 C9 -166.1(3) . . . . ?
C6 C7 C8 O1 -177.7(3) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
O1 C8 C9 C10 177.0(3) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C9 C10 C11 C6 -0.2(5) . . . . ?
C7 C6 C11 C10 -0.6(5) . . . . ?
C3 C6 C11 C10 -178.3(3) . . . . ?
C16 N2 C12 C13 1.0(5) . . . . ?
Cd1 N2 C12 C13 -176.8(3) 2_645 . . . ?
N2 C12 C13 C14 0.3(6) . . . . ?
C12 C13 C14 C15 -1.7(6) . . . . ?
C12 C13 C14 C17 176.9(4) . . . . ?
C13 C14 C15 C16 1.8(6) . . . . ?
C17 C14 C15 C16 -176.8(4) . . . . ?
C12 N2 C16 C15 -0.9(5) . . . . ?
Cd1 N2 C16 C15 176.9(3) 2_645 . . . ?
C14 C15 C16 N2 -0.5(6) . . . . ?
C15 C14 C17 C22 145.5(5) . . . . ?
C13 C14 C17 C22 -33.0(7) . . . . ?
C15 C14 C17 C18 -32.5(6) . . . . ?
C13 C14 C17 C18 149.0(4) . . . . ?
C22 C17 C18 C19 0.3(7) . . . . ?
C14 C17 C18 C19 178.4(4) . . . . ?
C24 O2 C19 C20 8.3(6) . . . . ?
C24 O2 C19 C18 -172.8(3) . . . . ?
C17 C18 C19 O2 -179.9(4) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
O2 C19 C20 C21 -179.8(5) . . . . ?
C18 C19 C20 C21 1.4(7) . . . . ?
C19 C20 C21 C22 -1.1(9) . . . . ?
C20 C21 C22 C17 0.4(10) . . . . ?
C18 C17 C22 C21 -0.1(8) . . . . ?
C14 C17 C22 C21 -178.1(5) . . . . ?
C8 O1 C23 C24 166.1(3) . . . . ?
C19 O2 C24 C23 178.3(3) . . . . ?
O1 C23 C24 O2 74.2(4) . . . . ?
O5 S1 C25 C26 -137.3(4) . . . . ?
O4 S1 C25 C26 -13.5(4) . . . . ?
O3 S1 C25 C26 105.5(4) . . . . ?
O5 S1 C25 C30 44.7(3) . . . . ?
O4 S1 C25 C30 168.5(3) . . . . ?
O3 S1 C25 C30 -72.6(3) . . . . ?
C30 C25 C26 C27 0.6(7) . . . . ?
S1 C25 C26 C27 -177.5(5) . . . . ?
C25 C26 C27 C28 0.8(10) . . . . ?
C26 C27 C28 C29 -1.7(10) . . . . ?
C26 C27 C28 C31 180.0(7) . . . . ?
C27 C28 C29 C30 1.3(8) . . . . ?
C31 C28 C29 C30 179.6(6) . . . . ?
C28 C29 C30 C25 0.1(6) . . . . ?
C26 C25 C30 C29 -1.0(6) . . . . ?
S1 C25 C30 C29 177.0(3) . . . . ?
C37 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 C35 0(3) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C33 C32 C37 C36 -1(3) . . . . ?
C35 C36 C37 C32 1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        66.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_exp_1145
_database_code_depnum_ccdc_archive 'CCDC 1416751'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H70 Cd N4 O10 S2'
_chemical_formula_weight         1375.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   28.4411(8)
_cell_length_b                   13.5404(3)
_cell_length_c                   18.3193(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.657(3)
_cell_angle_gamma                90.00
_cell_volume                     6722.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    107(10)
_cell_measurement_reflns_used    6040
_cell_measurement_theta_min      3.4600
_cell_measurement_theta_max      71.0100

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856
_exptl_absorpt_coefficient_mu    3.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2997
_exptl_absorpt_correction_T_max  0.3198
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      107(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            11801
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.65
_diffrn_reflns_theta_max         66.50
_reflns_number_total             5923
_reflns_number_gt                5232
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0735P)²+24.1000P] 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         5923
_refine_ls_number_parameters     453
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Cd1 Cd 0.2500 0.2500 0.5000 0.02331(13) Uani 1 2 d S . .
N1 N 0.27583(11) 0.4116(2) 0.49103(16) 0.0284(6) Uani 1 1 d . . .
N2 N 0.66845(10) 1.1993(2) 0.97168(16) 0.0274(6) Uani 1 1 d . . .
O1 O 0.35766(10) 0.92408(18) 0.63117(14) 0.0361(6) Uani 1 1 d . . .
O2 O 0.42331(10) 0.9775(2) 0.78004(15) 0.0409(7) Uani 1 1 d . . .
O3 O 0.24038(11) 0.2250(2) 0.37289(15) 0.0383(6) Uani 1 1 d . . .
O4 O 0.27547(11) 0.2210(2) 0.26841(17) 0.0442(7) Uani 1 1 d . . .
O5 O 0.20345(10) 0.32304(19) 0.25971(14) 0.0365(6) Uani 1 1 d . . .
S1 S 0.23104(3) 0.23461(6) 0.28975(5) 0.0289(2) Uani 1 1 d . . .
C1 C 0.30349(18) 0.4567(3) 0.5548(2) 0.0491(11) Uani 1 1 d . . .
H1 H 0.3150 0.4194 0.5994 0.059 Uiso 1 1 calc R . .
C2 C 0.31578(18) 0.5555(3) 0.5577(2) 0.0478(11) Uani 1 1 d . . .
H2 H 0.3351 0.5830 0.6035 0.057 Uiso 1 1 calc R . .
C3 C 0.29956(12) 0.6139(3) 0.49277(18) 0.0264(7) Uani 1 1 d . . .
C4 C 0.27425(15) 0.5652(3) 0.4263(2) 0.0352(8) Uani 1 1 d . . .
H4 H 0.2644 0.5995 0.3802 0.042 Uiso 1 1 calc R . .
C5 C 0.26332(14) 0.4655(3) 0.4277(2) 0.0335(8) Uani 1 1 d . . .
H5 H 0.2463 0.4349 0.3818 0.040 Uiso 1 1 calc R . .
C6 C 0.31002(13) 0.7212(3) 0.49397(19) 0.0256(7) Uani 1 1 d . . .
C7 C 0.33037(13) 0.7698(3) 0.5637(2) 0.0278(7) Uani 1 1 d . . .
H7 H 0.3381 0.7343 0.6093 0.033 Uiso 1 1 calc R . .
C8 C 0.33908(13) 0.8707(3) 0.56538(19) 0.0283(7) Uani 1 1 d . . .
C9 C 0.32764(14) 0.9247(3) 0.4976(2) 0.0320(8) Uani 1 1 d . . .
H9 H 0.3341 0.9921 0.4986 0.038 Uiso 1 1 calc R . .
C10 C 0.30663(14) 0.8771(3) 0.4289(2) 0.0343(8) Uani 1 1 d . . .
H10 H 0.2980 0.9131 0.3836 0.041 Uiso 1 1 calc R . .
C11 C 0.29812(15) 0.7760(3) 0.4266(2) 0.0333(8) Uani 1 1 d . . .
H11 H 0.2844 0.7447 0.3798 0.040 Uiso 1 1 calc R . .
C12 C 0.64185(13) 1.1715(3) 0.9012(2) 0.0299(7) Uani 1 1 d . . .
H12 H 0.6570 1.1711 0.8627 0.036 Uiso 1 1 calc R . .
C13 C 0.59278(13) 1.1432(3) 0.8828(2) 0.0362(8) Uani 1 1 d . . .
H13 H 0.5758 1.1239 0.8331 0.043 Uiso 1 1 calc R . .
C14 C 0.56905(15) 1.1437(3) 0.9389(2) 0.0445(10) Uani 1 1 d . . .
C15 C 0.59738(15) 1.1703(3) 1.0127(2) 0.0447(10) Uani 1 1 d . . .
H15 H 0.5835 1.1695 1.0526 0.054 Uiso 1 1 calc R . .
C16 C 0.64608(14) 1.1977(3) 1.0264(2) 0.0363(8) Uani 1 1 d . . .
H16 H 0.6642 1.2159 1.0759 0.044 Uiso 1 1 calc R . .
C17 C 0.51540(17) 1.1196(4) 0.9205(3) 0.0571(13) Uani 1 1 d . . .
C18 C 0.49277(15) 1.0576(3) 0.8600(2) 0.0423(10) Uani 1 1 d . . .
H18 H 0.5113 1.0281 0.8319 0.051 Uiso 1 1 calc R . .
C19 C 0.44234(16) 1.0393(4) 0.8410(2) 0.0486(11) Uani 1 1 d . . .
C20 C 0.41454(18) 1.0826(5) 0.8825(3) 0.0752(19) Uani 1 1 d . . .
H20 H 0.3808 1.0703 0.8697 0.090 Uiso 1 1 calc R . .
C21 C 0.4371(2) 1.1444(6) 0.9432(4) 0.093(2) Uani 1 1 d . . .
H21 H 0.4184 1.1745 0.9707 0.111 Uiso 1 1 calc R . .
C22 C 0.48737(19) 1.1616(5) 0.9631(3) 0.082(2) Uani 1 1 d . . .
H22 H 0.5025 1.2014 1.0050 0.098 Uiso 1 1 calc R . .
C23 C 0.37232(14) 0.9503(3) 0.7637(2) 0.0391(9) Uani 1 1 d . . .
H23A H 0.3514 1.0078 0.7477 0.047 Uiso 1 1 calc R . .
H23B H 0.3665 0.9231 0.8092 0.047 Uiso 1 1 calc R . .
C24 C 0.36076(15) 0.8750(3) 0.7012(2) 0.0384(9) Uani 1 1 d . . .
H24A H 0.3865 0.8252 0.7119 0.046 Uiso 1 1 calc R . .
H24B H 0.3297 0.8428 0.6977 0.046 Uiso 1 1 calc R . .
C25 C 0.19296(15) 0.1319(3) 0.2516(2) 0.0365(8) Uani 1 1 d . . .
C26 C 0.21348(19) 0.0386(3) 0.2594(3) 0.0475(10) Uani 1 1 d . . .
H26 H 0.2473 0.0312 0.2822 0.057 Uiso 1 1 calc R . .
C27 C 0.1848(2) -0.0431(3) 0.2342(3) 0.0616(14) Uani 1 1 d . . .
H27 H 0.1991 -0.1054 0.2404 0.074 Uiso 1 1 calc R . .
C28 C 0.1359(3) -0.0336(5) 0.2004(4) 0.087(2) Uani 1 1 d . . .
C29 C 0.1150(2) 0.0597(5) 0.1905(5) 0.105(3) Uani 1 1 d . . .
H29 H 0.0814 0.0666 0.1660 0.126 Uiso 1 1 calc R . .
C30 C 0.14358(19) 0.1431(4) 0.2165(4) 0.0719(16) Uani 1 1 d . . .
H30 H 0.1293 0.2055 0.2101 0.086 Uiso 1 1 calc R . .
C31 C 0.1038(4) -0.1256(6) 0.1712(6) 0.149(4) Uani 1 1 d . . .
H31A H 0.1245 -0.1804 0.1683 0.223 Uiso 1 1 calc R . .
H31B H 0.0814 -0.1124 0.1212 0.223 Uiso 1 1 calc R . .
H31C H 0.0853 -0.1412 0.2057 0.223 Uiso 1 1 calc R . .
C32 C 0.4714(16) 0.605(3) 0.673(3) 0.130(7) Uani 0.351(6) 1 d P . 1
C33 C 0.5000 0.6012(17) 0.7500 0.130(5) Uani 0.701(12) 2 d SP . 1
H33 H 0.5092 0.5391 0.7755 0.156 Uiso 0.351(6) 1 d PR . 1
C34 C 0.5152(10) 0.690(2) 0.7886(19) 0.123(6) Uani 0.351(6) 1 d P . 1
H34 H 0.5361 0.6907 0.8408 0.148 Uiso 0.351(6) 1 d PR . 1
C35 C 0.5000 0.7768(18) 0.7500 0.130(5) Uani 0.701(12) 2 d SP . 1
H35 H 0.5078 0.8381 0.7773 0.156 Uiso 0.351(6) 1 d PR . 1
C36 C 0.4737(12) 0.779(3) 0.673(2) 0.131(6) Uani 0.351(6) 1 d P . 1
H36 H 0.4661 0.8407 0.6462 0.157 Uiso 0.351(6) 1 d PR . 1
C37 C 0.4581(15) 0.693(3) 0.634(3) 0.129(7) Uani 0.351(6) 1 d P . 1
H37 H 0.4381 0.6929 0.5811 0.155 Uiso 0.351(6) 1 d PR . 1
C38 C 0.4528(7) 0.5143(15) 0.6272(11) 0.132(7) Uani 0.351(6) 1 d P . 1
H38A H 0.4336 0.5328 0.5763 0.199 Uiso 0.351(6) 1 calc PR . 1
H38B H 0.4326 0.4773 0.6509 0.199 Uiso 0.351(6) 1 calc PR . 1
H38C H 0.4803 0.4745 0.6249 0.199 Uiso 0.351(6) 1 calc PR . 1
C39 C 0.4726(7) 0.3436(15) 0.6672(11) 0.130(7) Uani 0.328(5) 1 d PR . 2
C40 C 0.4292(7) 0.3942(15) 0.6317(11) 0.130(5) Uani 0.328(5) 1 d PR . 2
H40 H 0.4048 0.3994 0.6557 0.156 Uiso 0.328(5) 1 calc PR . 2
C41 C 0.4221(13) 0.437(2) 0.5601(19) 0.123(6) Uani 0.328(5) 1 d P . 2
H41 H 0.3930 0.4708 0.5364 0.148 Uiso 0.328(5) 1 calc PR . 2
C42 C 0.4585(12) 0.429(3) 0.524(2) 0.130(5) Uani 0.328(5) 1 d P . 2
H42 H 0.4538 0.4577 0.4763 0.156 Uiso 0.328(5) 1 calc PR . 2
C43 C 0.5020(11) 0.379(2) 0.5596(19) 0.131(6) Uani 0.328(5) 1 d P . 2
H43 H 0.5263 0.3733 0.5356 0.157 Uiso 0.328(5) 1 calc PR . 2
C44 C 0.5090(11) 0.336(2) 0.6312(18) 0.129(7) Uani 0.328(5) 1 d P . 2
H44 H 0.5381 0.3019 0.6549 0.155 Uiso 0.328(5) 1 calc PR . 2
C45 C 0.4806(10) 0.299(2) 0.744(2) 0.132(7) Uani 0.328(5) 1 d P . 2
H45A H 0.4527 0.3117 0.7616 0.199 Uiso 0.328(5) 1 d PR . 2
H45B H 0.4849 0.2292 0.7401 0.199 Uiso 0.328(5) 1 d PR . 2
H45C H 0.5097 0.3270 0.7791 0.199 Uiso 0.328(5) 1 d PR . 2
C52 C 0.4648(19) 0.734(3) 0.647(3) 0.132(7) Uani 0.321(7) 1 d P A 3
H52A H 0.4551 0.7774 0.6036 0.199 Uiso 0.321(7) 1 calc PR A 3
H52B H 0.4987 0.7458 0.6753 0.199 Uiso 0.321(7) 1 calc PR A 3
H52C H 0.4445 0.7464 0.6796 0.199 Uiso 0.321(7) 1 calc PR A 3
C46 C 0.4586(14) 0.629(3) 0.620(2) 0.130(7) Uani 0.321(7) 1 d P A 3
C48 C 0.4403(12) 0.500(3) 0.5281(19) 0.123(6) Uani 0.321(7) 1 d P A 3
H48 H 0.4297 0.4796 0.4771 0.148 Uiso 0.321(7) 1 calc PR A 3
C47 C 0.4435(11) 0.599(3) 0.5445(19) 0.130(5) Uani 0.321(7) 1 d P A 3
H47 H 0.4358 0.6450 0.5052 0.156 Uiso 0.321(7) 1 calc PR A 3
C49 C 0.4520(13) 0.429(3) 0.585(2) 0.130(5) Uani 0.321(7) 1 d P A 3
H49 H 0.4500 0.3620 0.5718 0.156 Uiso 0.321(7) 1 calc PR A 3
C50 C 0.4670(12) 0.457(3) 0.661(2) 0.131(6) Uani 0.321(7) 1 d P A 3
H50 H 0.4752 0.4102 0.7000 0.157 Uiso 0.321(7) 1 calc PR A 3
C51 C 0.4697(16) 0.557(3) 0.679(3) 0.129(7) Uani 0.321(7) 1 d P A 3
H51 H 0.4790 0.5774 0.7297 0.155 Uiso 0.321(7) 1 calc PR A 3


_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 O3 2.286(3) . ?
Cd1 O3 2.286(3) 7_556 ?
Cd1 N2 2.322(3) 8_465 ?
Cd1 N2 2.322(3) 2_646 ?
Cd1 N1 2.330(3) . ?
Cd1 N1 2.330(3) 7_556 ?
N1 C5 1.325(4) . ?
N1 C1 1.341(5) . ?
N2 C12 1.337(4) . ?
N2 C16 1.340(5) . ?
N2 Cd1 2.322(3) 2_666 ?
O1 C8 1.367(4) . ?
O1 C24 1.424(4) . ?
O2 C19 1.369(5) . ?
O2 C23 1.437(4) . ?
O3 S1 1.470(3) . ?
O4 S1 1.443(3) . ?
O5 S1 1.446(3) . ?
S1 C25 1.771(4) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(5) . ?
C3 C6 1.482(5) . ?
C4 C5 1.387(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C11 1.390(5) . ?
C6 C7 1.397(5) . ?
C7 C8 1.387(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(5) . ?
C9 C10 1.377(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.387(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(6) . ?
C14 C17 1.496(6) . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.385(6) . ?
C17 C22 1.395(7) . ?
C18 C19 1.392(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(6) . ?
C20 C21 1.384(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.493(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.364(6) . ?
C25 C26 1.380(6) . ?
C26 C27 1.370(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.344(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(10) . ?
C28 C31 1.542(8) . ?
C29 C30 1.388(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.34(5) 2_656 ?
C32 C37 1.38(5) . ?
C32 C33 1.40(5) . ?
C32 C38 1.50(5) . ?
C33 C32 1.40(5) 2_656 ?
C33 C34 1.40(3) . ?
C33 C34 1.40(3) 2_656 ?
C33 H33 0.9600 . ?
C34 C32 1.34(5) 2_656 ?
C34 C35 1.37(3) . ?
C34 C36 1.38(5) 2_656 ?
C34 C37 1.39(5) 2_656 ?
C34 C34 1.42(6) 2_656 ?
C34 H34 0.9600 . ?
C35 C34 1.37(3) 2_656 ?
C35 C36 1.39(4) . ?
C35 C36 1.39(4) 2_656 ?
C35 H35 0.9600 . ?
C36 C37 1.37(5) . ?
C36 C34 1.38(5) 2_656 ?
C36 H36 0.9600 . ?
C37 C34 1.39(5) 2_656 ?
C37 H37 0.9601 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.3900 . ?
C39 C44 1.39(4) . ?
C39 C45 1.48(4) . ?
C39 C45 1.86(3) 2_656 ?
C40 C41 1.39(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.39(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.39(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.39(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C45 1.06(5) 2_656 ?
C45 C39 1.86(3) 2_656 ?
C45 H45A 0.9600 . ?
C45 H45B 0.9601 . ?
C45 H45C 0.9600 . ?
C52 C46 1.50(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C46 C47 1.39(5) . ?
C46 C51 1.40(5) . ?
C46 H37 1.1641 . ?
C48 C47 1.37(4) . ?
C48 C49 1.38(5) . ?
C48 H48 0.9300 . ?
C47 H47 0.9300 . ?
C49 C50 1.39(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.39(5) . ?
C50 H50 0.9300 . ?
C51 H51 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
O3 Cd1 O3 180.0 . 7_556 ?
O3 Cd1 N2 90.77(10) . 8_465 ?
O3 Cd1 N2 89.23(10) 7_556 8_465 ?
O3 Cd1 N2 89.23(10) . 2_646 ?
O3 Cd1 N2 90.77(10) 7_556 2_646 ?
N2 Cd1 N2 180.00(15) 8_465 2_646 ?
O3 Cd1 N1 90.58(10) . . ?
O3 Cd1 N1 89.42(10) 7_556 . ?
N2 Cd1 N1 91.22(10) 8_465 . ?
N2 Cd1 N1 88.78(10) 2_646 . ?
O3 Cd1 N1 89.42(10) . 7_556 ?
O3 Cd1 N1 90.58(10) 7_556 7_556 ?
N2 Cd1 N1 88.78(10) 8_465 7_556 ?
N2 Cd1 N1 91.22(10) 2_646 7_556 ?
N1 Cd1 N1 180.0 . 7_556 ?
C5 N1 C1 116.3(3) . . ?
C5 N1 Cd1 124.9(2) . . ?
C1 N1 Cd1 118.7(2) . . ?
C12 N2 C16 117.4(3) . . ?
C12 N2 Cd1 122.2(2) . 2_666 ?
C16 N2 Cd1 120.4(2) . 2_666 ?
C8 O1 C24 116.7(3) . . ?
C19 O2 C23 116.8(3) . . ?
S1 O3 Cd1 166.00(18) . . ?
O4 S1 O5 114.90(18) . . ?
O4 S1 O3 111.80(18) . . ?
O5 S1 O3 111.98(16) . . ?
O4 S1 C25 105.88(18) . . ?
O5 S1 C25 107.67(18) . . ?
O3 S1 C25 103.68(18) . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 C6 122.0(3) . . ?
C2 C3 C6 122.3(3) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C11 C6 C7 118.8(3) . . ?
C11 C6 C3 121.0(3) . . ?
C7 C6 C3 120.1(3) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O1 C8 C7 124.0(3) . . ?
O1 C8 C9 115.6(3) . . ?
C7 C8 C9 120.4(3) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C6 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
N2 C12 C13 123.0(3) . . ?
N2 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 116.8(4) . . ?
C13 C14 C17 121.6(4) . . ?
C15 C14 C17 121.6(4) . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N2 C16 C15 123.1(3) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C18 C17 C22 119.3(4) . . ?
C18 C17 C14 120.5(4) . . ?
C22 C17 C14 120.1(4) . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
O2 C19 C20 123.9(4) . . ?
O2 C19 C18 115.8(4) . . ?
C20 C19 C18 120.4(4) . . ?
C19 C20 C21 119.7(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
O2 C23 C24 107.9(3) . . ?
O2 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O2 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
O1 C24 C23 108.2(3) . . ?
O1 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O1 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C30 C25 C26 119.5(4) . . ?
C30 C25 S1 121.2(3) . . ?
C26 C25 S1 119.2(3) . . ?
C27 C26 C25 120.9(5) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 C31 120.3(7) . . ?
C29 C28 C31 120.3(7) . . ?
C28 C29 C30 120.9(6) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 118.9(5) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C37 62(3) 2_656 . ?
C34 C32 C33 61(3) 2_656 . ?
C37 C32 C33 123(4) . . ?
C34 C32 C38 176(4) 2_656 . ?
C37 C32 C38 115(4) . . ?
C33 C32 C38 122(3) . . ?
C32 C33 C32 176(4) 2_656 . ?
C32 C33 C34 57(2) 2_656 . ?
C32 C33 C34 118(3) . . ?
C32 C33 C34 118(3) 2_656 2_656 ?
C32 C33 C34 57.4(19) . 2_656 ?
C34 C33 C34 61(3) . 2_656 ?
C32 C33 H33 63.5 2_656 . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 120.8 . . ?
C34 C33 H33 177.9 2_656 . ?
C32 C34 C35 178(3) 2_656 . ?
C32 C34 C36 120(3) 2_656 2_656 ?
C35 C34 C36 61(2) . 2_656 ?
C32 C34 C37 60(3) 2_656 2_656 ?
C35 C34 C37 120(3) . 2_656 ?
C36 C34 C37 59(3) 2_656 2_656 ?
C32 C34 C33 61(2) 2_656 . ?
C35 C34 C33 118(3) . . ?
C36 C34 C33 175(3) 2_656 . ?
C37 C34 C33 122(3) 2_656 . ?
C32 C34 C34 121(2) 2_656 2_656 ?
C35 C34 C34 58.9(15) . 2_656 ?
C36 C34 C34 119(2) 2_656 2_656 ?
C37 C34 C34 176(4) 2_656 2_656 ?
C33 C34 C34 59.6(14) . 2_656 ?
C32 C34 H34 59.6 2_656 . ?
C35 C34 H34 120.8 . . ?
C36 C34 H34 60.4 2_656 . ?
C37 C34 H34 5.0 2_656 . ?
C33 C34 H34 120.8 . . ?
C34 C34 H34 179.2 2_656 . ?
C34 C35 C34 62(3) . 2_656 ?
C34 C35 C36 122(3) . . ?
C34 C35 C36 60.1(19) 2_656 . ?
C34 C35 C36 60.1(19) . 2_656 ?
C34 C35 C36 122(3) 2_656 2_656 ?
C36 C35 C36 178(4) . 2_656 ?
C34 C35 H35 118.9 . . ?
C34 C35 H35 175.1 2_656 . ?
C36 C35 H35 119.0 . . ?
C36 C35 H35 58.9 2_656 . ?
C37 C36 C34 61(3) . 2_656 ?
C37 C36 C35 120(4) . . ?
C34 C36 C35 59(2) 2_656 . ?
C37 C36 H36 119.7 . . ?
C34 C36 H36 179.3 2_656 . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 118(4) . . ?
C36 C37 C34 60(3) . 2_656 ?
C32 C37 C34 58(3) . 2_656 ?
C36 C37 H37 121.3 . . ?
C32 C37 H37 121.0 . . ?
C34 C37 H37 176.7 2_656 . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.0(16) . . ?
C40 C39 C45 120.2(14) . . ?
C44 C39 C45 120(2) . . ?
C40 C39 C45 150.0(13) . 2_656 ?
C44 C39 C45 87.4(19) . 2_656 ?
C45 C39 C45 34(2) . 2_656 ?
C39 C40 C41 120.0(17) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120(3) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C45 C45 C39 93(4) 2_656 . ?
C45 C45 C39 52(3) 2_656 2_656 ?
C39 C45 C39 124(2) . 2_656 ?
C45 C45 H45A 147.5 2_656 . ?
C39 C45 H45A 110.2 . . ?
C39 C45 H45A 95.2 2_656 . ?
C45 C45 H45B 82.5 2_656 . ?
C39 C45 H45B 108.7 . . ?
C39 C45 H45B 107.9 2_656 . ?
H45A C45 H45B 109.5 . . ?
C45 C45 H45C 39.1 2_656 . ?
C39 C45 H45C 109.5 . . ?
C39 C45 H45C 16.8 2_656 . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C52 H36 161.2 . . ?
C46 C52 H37 48.0 . . ?
H36 C52 H37 114.5 . . ?
C46 C52 H52A 109.5 . . ?
H36 C52 H52A 51.8 . . ?
H37 C52 H52A 64.1 . . ?
C46 C52 H52B 109.5 . . ?
H36 C52 H52B 79.3 . . ?
H37 C52 H52B 139.2 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H36 C52 H52C 81.8 . . ?
H37 C52 H52C 110.4 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C46 C51 119(4) . . ?
C47 C46 C52 125(4) . . ?
C51 C46 C52 115(4) . . ?
C47 C46 H37 69.8 . . ?
C51 C46 H37 159.9 . . ?
C52 C46 H37 58.8 . . ?
C47 C48 C49 122(4) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 H48 118.9 . . ?
C48 C47 C46 119(3) . . ?
C48 C47 H37 159.8 . . ?
C46 C47 H37 48.0 . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
H37 C47 H47 74.6 . . ?
C48 C49 C50 120(4) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C51 C50 C49 119(4) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C46 121(4) . . ?
C50 C51 H51 119.6 . . ?
C46 C51 H51 119.6 . . ?

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
O3 Cd1 N1 C5 26.5(3) . . . . ?
O3 Cd1 N1 C5 -153.5(3) 7_556 . . . ?
N2 Cd1 N1 C5 -64.3(3) 8_465 . . . ?
N2 Cd1 N1 C5 115.7(3) 2_646 . . . ?
N1 Cd1 N1 C5 -129(100) 7_556 . . . ?
O3 Cd1 N1 C1 -157.0(3) . . . . ?
O3 Cd1 N1 C1 23.0(3) 7_556 . . . ?
N2 Cd1 N1 C1 112.2(3) 8_465 . . . ?
N2 Cd1 N1 C1 -67.8(3) 2_646 . . . ?
N1 Cd1 N1 C1 47(100) 7_556 . . . ?
O3 Cd1 O3 S1 122(100) 7_556 . . . ?
N2 Cd1 O3 S1 58.9(8) 8_465 . . . ?
N2 Cd1 O3 S1 -121.1(8) 2_646 . . . ?
N1 Cd1 O3 S1 -32.4(8) . . . . ?
N1 Cd1 O3 S1 147.6(8) 7_556 . . . ?
Cd1 O3 S1 O4 113.7(8) . . . . ?
Cd1 O3 S1 O5 -16.9(8) . . . . ?
Cd1 O3 S1 C25 -132.7(8) . . . . ?
C5 N1 C1 C2 4.8(7) . . . . ?
Cd1 N1 C1 C2 -172.0(4) . . . . ?
N1 C1 C2 C3 -0.1(8) . . . . ?
C1 C2 C3 C4 -4.5(6) . . . . ?
C1 C2 C3 C6 177.3(4) . . . . ?
C2 C3 C4 C5 4.5(6) . . . . ?
C6 C3 C4 C5 -177.4(3) . . . . ?
C1 N1 C5 C4 -4.9(6) . . . . ?
Cd1 N1 C5 C4 171.7(3) . . . . ?
C3 C4 C5 N1 0.3(6) . . . . ?
C4 C3 C6 C11 -5.2(5) . . . . ?
C2 C3 C6 C11 172.8(4) . . . . ?
C4 C3 C6 C7 172.2(3) . . . . ?
C2 C3 C6 C7 -9.7(5) . . . . ?
C11 C6 C7 C8 -0.8(5) . . . . ?
C3 C6 C7 C8 -178.3(3) . . . . ?
C24 O1 C8 C7 -10.0(5) . . . . ?
C24 O1 C8 C9 168.3(3) . . . . ?
C6 C7 C8 O1 178.2(3) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
O1 C8 C9 C10 -177.0(3) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C8 C9 C10 C11 -1.9(6) . . . . ?
C9 C10 C11 C6 1.0(6) . . . . ?
C7 C6 C11 C10 0.3(6) . . . . ?
C3 C6 C11 C10 177.8(3) . . . . ?
C16 N2 C12 C13 1.0(5) . . . . ?
Cd1 N2 C12 C13 -178.4(3) 2_666 . . . ?
N2 C12 C13 C14 0.5(6) . . . . ?
C12 C13 C14 C15 -2.1(7) . . . . ?
C12 C13 C14 C17 176.3(4) . . . . ?
C13 C14 C15 C16 2.3(7) . . . . ?
C17 C14 C15 C16 -176.2(5) . . . . ?
C12 N2 C16 C15 -0.9(6) . . . . ?
Cd1 N2 C16 C15 178.6(3) 2_666 . . . ?
C14 C15 C16 N2 -0.8(7) . . . . ?
C13 C14 C17 C18 27.8(8) . . . . ?
C15 C14 C17 C18 -153.8(5) . . . . ?
C13 C14 C17 C22 -150.4(6) . . . . ?
C15 C14 C17 C22 28.0(9) . . . . ?
C22 C17 C18 C19 1.3(9) . . . . ?
C14 C17 C18 C19 -176.9(5) . . . . ?
C23 O2 C19 C20 -5.8(7) . . . . ?
C23 O2 C19 C18 174.5(4) . . . . ?
C17 C18 C19 O2 179.6(5) . . . . ?
C17 C18 C19 C20 -0.1(8) . . . . ?
O2 C19 C20 C21 -179.8(6) . . . . ?
C18 C19 C20 C21 -0.1(10) . . . . ?
C19 C20 C21 C22 -1.0(12) . . . . ?
C20 C21 C22 C17 2.2(13) . . . . ?
C18 C17 C22 C21 -2.4(11) . . . . ?
C14 C17 C22 C21 175.9(7) . . . . ?
C19 O2 C23 C24 -174.0(4) . . . . ?
C8 O1 C24 C23 -169.1(3) . . . . ?
O2 C23 C24 O1 -74.2(4) . . . . ?
O4 S1 C25 C30 -137.4(4) . . . . ?
O5 S1 C25 C30 -14.0(5) . . . . ?
O3 S1 C25 C30 104.8(4) . . . . ?
O4 S1 C25 C26 44.5(4) . . . . ?
O5 S1 C25 C26 167.8(3) . . . . ?
O3 S1 C25 C26 -73.4(4) . . . . ?
C30 C25 C26 C27 -1.6(7) . . . . ?
S1 C25 C26 C27 176.6(3) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
C26 C27 C28 C29 0.9(10) . . . . ?
C26 C27 C28 C31 179.3(7) . . . . ?
C27 C28 C29 C30 -1.6(13) . . . . ?
C31 C28 C29 C30 -179.9(8) . . . . ?
C26 C25 C30 C29 0.9(9) . . . . ?
S1 C25 C30 C29 -177.2(6) . . . . ?
C28 C29 C30 C25 0.7(12) . . . . ?
C34 C32 C33 C32 -1.0(19) 2_656 . . 2_656 ?
C37 C32 C33 C32 2(4) . . . 2_656 ?
C38 C32 C33 C32 -178(4) . . . 2_656 ?
C34 C32 C33 C34 -2(4) 2_656 . . . ?
C37 C32 C33 C34 1(5) . . . . ?
C38 C32 C33 C34 -179(3) . . . . ?
C37 C32 C33 C34 3(4) . . . 2_656 ?
C38 C32 C33 C34 -177(5) . . . 2_656 ?
C32 C33 C34 C32 179.91(19) . . . 2_656 ?
C34 C33 C34 C32 178(4) 2_656 . . 2_656 ?
C32 C33 C34 C35 -178(4) 2_656 . . . ?
C32 C33 C34 C35 2(4) . . . . ?
C34 C33 C34 C35 0.000(10) 2_656 . . . ?
C32 C33 C34 C36 -101(41) 2_656 . . 2_656 ?
C32 C33 C34 C36 79(41) . . . 2_656 ?
C34 C33 C34 C36 77(40) 2_656 . . 2_656 ?
C32 C33 C34 C37 -3(3) 2_656 . . 2_656 ?
C32 C33 C34 C37 177(3) . . . 2_656 ?
C34 C33 C34 C37 175(5) 2_656 . . 2_656 ?
C32 C33 C34 C34 -178(4) 2_656 . . 2_656 ?
C32 C33 C34 C34 2(4) . . . 2_656 ?
C32 C34 C35 C34 -79(100) 2_656 . . 2_656 ?
C36 C34 C35 C34 -175(3) 2_656 . . 2_656 ?
C37 C34 C35 C34 -175(5) 2_656 . . 2_656 ?
C33 C34 C35 C34 0.000(10) . . . 2_656 ?
C32 C34 C35 C36 -84(100) 2_656 . . . ?
C36 C34 C35 C36 179.9(3) 2_656 . . . ?
C37 C34 C35 C36 179(3) 2_656 . . . ?
C33 C34 C35 C36 -5(3) . . . . ?
C34 C34 C35 C36 -5(3) 2_656 . . . ?
C32 C34 C35 C36 96(100) 2_656 . . 2_656 ?
C37 C34 C35 C36 -1(3) 2_656 . . 2_656 ?
C33 C34 C35 C36 175(3) . . . 2_656 ?
C34 C34 C35 C36 175(3) 2_656 . . 2_656 ?
C34 C35 C36 C37 6(4) . . . . ?
C34 C35 C36 C37 1(3) 2_656 . . . ?
C36 C35 C36 C37 -177(3) 2_656 . . . ?
C34 C35 C36 C34 6(3) . . . 2_656 ?
C36 C35 C36 C34 -177.3(16) 2_656 . . 2_656 ?
C34 C36 C37 C32 -3(4) 2_656 . . . ?
C35 C36 C37 C32 -3(5) . . . . ?
C35 C36 C37 C34 -1(3) . . . 2_656 ?
C34 C32 C37 C36 3(4) 2_656 . . . ?
C33 C32 C37 C36 0(6) . . . . ?
C38 C32 C37 C36 180(3) . . . . ?
C33 C32 C37 C34 -3(4) . . . 2_656 ?
C38 C32 C37 C34 177(4) . . . 2_656 ?
C44 C39 C40 C41 0(2) . . . . ?
C45 C39 C40 C41 179(3) . . . . ?
C45 C39 C40 C41 153(3) 2_656 . . . ?
C39 C40 C41 C42 0(4) . . . . ?
C40 C41 C42 C43 0(5) . . . . ?
C41 C42 C43 C44 0(5) . . . . ?
C42 C43 C44 C39 0(5) . . . . ?
C40 C39 C44 C43 0(3) . . . . ?
C45 C39 C44 C43 -179(3) . . . . ?
C45 C39 C44 C43 -167(3) 2_656 . . . ?
C40 C39 C45 C45 -157.2(16) . . . 2_656 ?
C44 C39 C45 C45 22(3) . . . 2_656 ?
C40 C39 C45 C39 -111.8(18) . . . 2_656 ?
C44 C39 C45 C39 67(4) . . . 2_656 ?
C45 C39 C45 C39 45.4(18) 2_656 . . 2_656 ?
C49 C48 C47 C46 -1(6) . . . . ?
C51 C46 C47 C48 0(5) . . . . ?
C52 C46 C47 C48 179(4) . . . . ?
C47 C48 C49 C50 1(6) . . . . ?
C48 C49 C50 C51 0(6) . . . . ?
C49 C50 C51 C46 -1(6) . . . . ?
C47 C46 C51 C50 2(6) . . . . ?
C52 C46 C51 C50 -178(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_exp_1182
_database_code_depnum_ccdc_archive 'CCDC 1416752'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H64 Cd N4 O10 S2'
_chemical_formula_weight         1297.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   28.3542(6)
_cell_length_b                   13.5093(2)
_cell_length_c                   18.2748(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.387(2)
_cell_angle_gamma                90.00
_cell_volume                     6680.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    7273
_cell_measurement_theta_min      4.7030
_cell_measurement_theta_max      70.9680

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    3.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3589
_exptl_absorpt_correction_T_max  0.3853
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            11972
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         66.50
_reflns_number_total             5885
_reflns_number_gt                5470
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0688P)²+17.5201P] 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         5885
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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
Cd1 Cd 0.2500 0.2500 0.5000 0.01511(11) Uani 1 2 d S . .
N1 N 0.33202(8) 0.30025(17) 0.52864(13) 0.0198(5) Uani 1 1 d . A .
N2 N 0.72344(8) 1.08900(17) 1.00931(13) 0.0203(5) Uani 1 1 d . . .
O1 O 0.57683(8) 0.52206(18) 0.71927(12) 0.0327(5) Uani 1 1 d . . .
O2 O 0.64261(8) 0.57501(16) 0.86849(11) 0.0279(5) Uani 1 1 d . A .
O3 O 0.24068(9) 0.27701(18) 0.37291(12) 0.0298(5) Uani 1 1 d . . .
O4 O 0.20398(8) 0.17669(16) 0.26096(12) 0.0283(5) Uani 1 1 d . . .
O5 O 0.27539(9) 0.2807(2) 0.26780(14) 0.0357(5) Uani 1 1 d . . .
S8 S 0.23094(3) 0.26607(5) 0.28979(4) 0.02131(17) Uani 1 1 d . C .
C1 C 0.35904(10) 0.3256(2) 0.59966(16) 0.0222(6) Uani 1 1 d . . .
H1 H 0.3440 0.3250 0.6385 0.027 Uiso 1 1 calc R . .
C2 C 0.40810(11) 0.3525(2) 0.61786(18) 0.0280(7) Uani 1 1 d . A .
H2 H 0.4254 0.3695 0.6680 0.034 Uiso 1 1 calc R . .
C3 C 0.43166(12) 0.3541(3) 0.5609(2) 0.0342(8) Uani 1 1 d . . .
C4 C 0.40283(12) 0.3293(3) 0.4869(2) 0.0372(8) Uani 1 1 d . A .
H4 H 0.4166 0.3308 0.4467 0.045 Uiso 1 1 calc R . .
C5 C 0.35409(11) 0.3028(2) 0.47330(18) 0.0278(7) Uani 1 1 d . . .
H5 H 0.3357 0.2859 0.4236 0.033 Uiso 1 1 calc R A .
C6 C 0.4860(9) 0.3712(14) 0.5825(14) 0.033(3) Uani 0.68(2) 1 d P A 1
C7 C 0.50772(12) 0.4401(3) 0.63998(18) 0.0331(8) Uani 1 1 d . . .
H7 H 0.4890 0.4744 0.6656 0.040 Uiso 1 1 calc R A 1
C8 C 0.560(2) 0.455(6) 0.658(3) 0.036(9) Uani 0.68(2) 1 d P A 1
C9 C 0.5878(3) 0.4077(9) 0.6217(6) 0.038(2) Uani 0.68(2) 1 d P A 1
H9 H 0.6218 0.4171 0.6362 0.045 Uiso 0.68(2) 1 calc PR A 1
C10 C 0.5649(2) 0.3441(9) 0.5625(6) 0.046(3) Uani 0.68(2) 1 d P A 1
H10 H 0.5839 0.3133 0.5355 0.055 Uiso 0.68(2) 1 calc PR A 1
C11 C 0.5153(3) 0.3250(9) 0.5424(6) 0.042(2) Uani 0.68(2) 1 d P A 1
H11 H 0.5010 0.2816 0.5023 0.050 Uiso 0.68(2) 1 calc PR A 1
C6' C 0.482(2) 0.400(3) 0.569(3) 0.035(7) Uani 0.32(2) 1 d P A 2
C8' C 0.555(5) 0.470(12) 0.659(7) 0.032(16) Uani 0.32(2) 1 d P A 2
C9' C 0.5810(7) 0.451(2) 0.5998(11) 0.038(4) Uani 0.32(2) 1 d P A 2
H9' H 0.6135 0.4713 0.6083 0.045 Uiso 0.32(2) 1 calc PR A 2
C10' C 0.5561(5) 0.4028(19) 0.5327(10) 0.043(5) Uani 0.32(2) 1 d P A 2
H10' H 0.5728 0.3886 0.4972 0.051 Uiso 0.32(2) 1 calc PR A 2
C11' C 0.5072(6) 0.3752(19) 0.5167(11) 0.037(5) Uani 0.32(2) 1 d P A 2
H11' H 0.4915 0.3410 0.4719 0.045 Uiso 0.32(2) 1 calc PR A 2
C12 C 0.69576(12) 1.0435(2) 0.94586(17) 0.0300(7) Uani 1 1 d . . .
H12 H 0.6844 1.0808 0.9013 0.036 Uiso 1 1 calc R . .
C13 C 0.68319(13) 0.9448(2) 0.94277(17) 0.0306(7) Uani 1 1 d . . .
H13 H 0.6635 0.9175 0.8971 0.037 Uiso 1 1 calc R . .
C14 C 0.69997(10) 0.8857(2) 1.00792(15) 0.0194(6) Uani 1 1 d . . .
C15 C 0.72691(11) 0.9344(2) 1.07451(16) 0.0229(6) Uani 1 1 d . . .
H15 H 0.7376 0.8996 1.1204 0.027 Uiso 1 1 calc R . .
C16 C 0.73785(11) 1.0336(2) 1.07296(16) 0.0228(6) Uani 1 1 d . . .
H16 H 0.7561 1.0637 1.1184 0.027 Uiso 1 1 calc R . .
C17 C 0.68985(10) 0.7777(2) 1.00653(16) 0.0187(5) Uani 1 1 d . . .
C18 C 0.66916(11) 0.7291(2) 0.93688(17) 0.0209(6) Uani 1 1 d . . .
H18 H 0.6606 0.7650 0.8914 0.025 Uiso 1 1 calc R . .
C19 C 0.66126(10) 0.6280(2) 0.93499(16) 0.0212(6) Uani 1 1 d . . .
C20 C 0.67342(11) 0.5730(2) 1.00234(16) 0.0226(6) Uani 1 1 d . . .
H20 H 0.6677 0.5051 1.0011 0.027 Uiso 1 1 calc R . .
C21 C 0.69422(11) 0.6210(2) 1.07112(16) 0.0242(6) Uani 1 1 d . . .
H21 H 0.7029 0.5849 1.1165 0.029 Uiso 1 1 calc R . .
C22 C 0.70242(12) 0.7223(2) 1.07365(17) 0.0241(6) Uani 1 1 d . . .
H22 H 0.7164 0.7534 1.1206 0.029 Uiso 1 1 calc R . .
C23 C 0.62761(12) 0.5505(3) 0.73510(18) 0.0308(7) Uani 1 1 d . A .
H23A H 0.6332 0.5786 0.6896 0.037 Uiso 1 1 calc R . .
H23B H 0.6489 0.4932 0.7506 0.037 Uiso 1 1 calc R . .
C24 C 0.63896(12) 0.6256(2) 0.79842(16) 0.0279(7) Uani 1 1 d . . .
H24A H 0.6698 0.6589 0.8018 0.033 Uiso 1 1 calc R A .
H24B H 0.6129 0.6749 0.7885 0.033 Uiso 1 1 calc R . .
C25 C 0.19195(12) 0.3673(2) 0.25111(17) 0.0288(7) Uani 1 1 d . . .
C26 C 0.21145(15) 0.4618(3) 0.2578(2) 0.0376(8) Uani 1 1 d . C .
H26 H 0.2454 0.4681 0.2800 0.045 Uiso 1 1 calc R B 1
C27 C 0.1864(10) 0.543(3) 0.2355(15) 0.035(4) Uani 0.61(4) 1 d P C 1
H27 H 0.2025 0.6030 0.2380 0.042 Uiso 0.61(4) 1 calc PR C 1
C28 C 0.1341(8) 0.5373(14) 0.2074(10) 0.051(3) Uani 0.61(4) 1 d P C 1
C29 C 0.1119(5) 0.4419(8) 0.2056(13) 0.063(4) Uani 0.61(4) 1 d P C 1
H29 H 0.0777 0.4353 0.1897 0.075 Uiso 0.61(4) 1 calc PR C 1
C30 C 0.1420(6) 0.3590(11) 0.2279(11) 0.046(3) Uani 0.61(4) 1 d P C 1
H30 H 0.1276 0.2970 0.2268 0.055 Uiso 0.61(4) 1 calc PR C 1
C31 C 0.0993(6) 0.6270(10) 0.1845(12) 0.086(5) Uani 0.61(4) 1 d P C 1
H31A H 0.0884 0.6468 0.2273 0.128 Uiso 0.61(4) 1 calc PR C 1
H31B H 0.0711 0.6092 0.1422 0.128 Uiso 0.61(4) 1 calc PR C 1
H31C H 0.1166 0.6808 0.1696 0.128 Uiso 0.61(4) 1 calc PR C 1
C32 C 0.4606(11) 0.975(2) 0.632(2) 0.099(9) Uani 0.25 1 d P D 1
C33 C 0.4858(11) 0.991(3) 0.708(2) 0.107(9) Uani 0.25 1 d P . 1
C34 C 0.5000 0.907(2) 0.7500 0.120(7) Uani 0.50 2 d SP . 1
H34 H 0.5178 0.9149 0.8033 0.144 Uiso 0.25 1 d PR . 1
C35 C 0.493(2) 0.809(2) 0.728(2) 0.106(17) Uani 0.25 1 d P . 1
H35 H 0.5037 0.7530 0.7611 0.127 Uiso 0.25 1 d PR . 1
C36 C 0.4678(9) 0.794(2) 0.652(2) 0.089(8) Uani 0.25 1 d P D 1
H36 H 0.4611 0.7309 0.6321 0.106 Uiso 0.25 1 calc PR D 1
C37 C 0.4530(9) 0.878(2) 0.6077(18) 0.091(8) Uani 0.25 1 d P D 1
H37 H 0.4362 0.8672 0.5562 0.109 Uiso 0.25 1 calc PR D 1
C38 C 0.441(6) 1.058(7) 0.575(4) 0.12(2) Uani 0.25 1 d P D 1
H38A H 0.4495 1.1203 0.6005 0.184 Uiso 0.25 1 calc PR D 1
H38B H 0.4058 1.0520 0.5553 0.184 Uiso 0.25 1 calc PR D 1
H38C H 0.4554 1.0525 0.5342 0.184 Uiso 0.25 1 calc PR D 1
C39 C 0.5000 1.0886(19) 0.7500 0.128(8) Uani 0.50 2 d SP . 1
H39A H 0.4884 1.1426 0.7152 0.193 Uiso 0.25 1 d PR . 1
H39B H 0.4853 1.0923 0.7909 0.193 Uiso 0.25 1 d PR . 1
H39C H 0.5353 1.0923 0.7708 0.193 Uiso 0.25 1 d PR . 1
C27' C 0.1723(14) 0.542(4) 0.223(3) 0.040(9) Uani 0.39(4) 1 d P C 2
H27' H 0.1803 0.6081 0.2340 0.048 Uiso 0.39(4) 1 calc PR C 2
C28' C 0.1300(12) 0.521(2) 0.1793(19) 0.055(6) Uani 0.39(4) 1 d P C 2
C29' C 0.1145(6) 0.4274(15) 0.1672(18) 0.051(5) Uani 0.39(4) 1 d P C 2
H29' H 0.0825 0.4159 0.1358 0.062 Uiso 0.39(4) 1 calc PR C 2
C30' C 0.1435(8) 0.3462(18) 0.1991(15) 0.037(4) Uani 0.39(4) 1 d P C 2
H30' H 0.1323 0.2817 0.1876 0.044 Uiso 0.39(4) 1 calc PR C 2
C31' C 0.0994(9) 0.6132(18) 0.142(2) 0.086(8) Uani 0.39(4) 1 d P C 2
H31D H 0.0954 0.6139 0.0884 0.129 Uiso 0.39(4) 1 calc PR C 2
H31E H 0.1164 0.6721 0.1655 0.129 Uiso 0.39(4) 1 calc PR C 2
H31F H 0.0675 0.6106 0.1506 0.129 Uiso 0.39(4) 1 calc PR C 2
C32' C 0.5240(12) 0.981(3) 0.490(2) 0.101(9) Uani 0.25 1 d P . 2
C33' C 0.481(9) 0.93(3) 0.49(2) 0.10(4) Uani 0.25 1 d P . 2
C34' C 0.4435(13) 0.970(3) 0.509(2) 0.107(10) Uani 0.25 1 d P . 2
H34' H 0.4121 0.9542 0.5158 0.129 Uiso 0.25 1 d PR . 2
C35' C 0.449(6) 1.07(2) 0.539(14) 0.11(4) Uani 0.25 1 d P . 2
H35' H 0.4322 1.1135 0.5612 0.130 Uiso 0.25 1 d PR . 2
C36' C 0.4917(12) 1.116(3) 0.542(2) 0.097(9) Uani 0.25 1 d P . 2
H36' H 0.5061 1.1799 0.5584 0.116 Uiso 0.25 1 d PR . 2
C37' C 0.530(10) 1.08(3) 0.52(2) 0.10(4) Uani 0.25 1 d P . 2
H37' H 0.5616 1.0920 0.5130 0.118 Uiso 0.25 1 d PR . 2
C38' C 0.565(8) 0.94(2) 0.463(13) 0.11(4) Uani 0.25 1 d P . 2
H38D H 0.5442 0.8775 0.4507 0.167 Uiso 0.25 1 d PR . 2
H38E H 0.5697 0.9621 0.4177 0.167 Uiso 0.25 1 d PR . 2
H38F H 0.5959 0.9180 0.4991 0.167 Uiso 0.25 1 d PR . 2
C39' C 0.4757(14) 0.826(3) 0.454(2) 0.126(12) Uani 0.25 1 d P . 2
H39D H 0.4956 0.7851 0.4321 0.189 Uiso 0.25 1 d PR . 2
H39E H 0.4704 0.7933 0.4974 0.189 Uiso 0.25 1 d PR . 2
H39F H 0.4444 0.8383 0.4162 0.189 Uiso 0.25 1 d PR . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.287(2) 7_556 ?
Cd1 O3 2.287(2) . ?
Cd1 N2 2.324(2) 8_465 ?
Cd1 N2 2.324(2) 2_646 ?
Cd1 N1 2.327(2) . ?
Cd1 N1 2.327(2) 7_556 ?
N1 C5 1.339(4) . ?
N1 C1 1.340(4) . ?
N2 C12 1.339(4) . ?
N2 C16 1.340(4) . ?
N2 Cd1 2.324(2) 2_666 ?
O1 C8' 1.30(13) . ?
O1 C8 1.41(6) . ?
O1 C23 1.433(4) . ?
O2 C19 1.373(3) . ?
O2 C24 1.428(4) . ?
O3 S8 1.468(2) . ?
O4 S8 1.442(2) . ?
O5 S8 1.446(2) . ?
S8 C25 1.768(3) . ?
C1 C2 1.379(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(5) . ?
C3 C6 1.49(3) . ?
C3 C6' 1.51(6) . ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.40(3) . ?
C6 C11 1.41(3) . ?
C7 C8' 1.34(12) . ?
C7 C6' 1.39(6) . ?
C7 C8 1.43(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.34(6) . ?
C9 C10 1.383(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C6' C11' 1.41(6) . ?
C8' C9' 1.50(12) . ?
C9' C10' 1.38(2) . ?
C9' H9' 0.9300 . ?
C10' C11' 1.380(18) . ?
C10' H10' 0.9300 . ?
C11' H11' 0.9300 . ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(4) . ?
C14 C17 1.485(4) . ?
C15 C16 1.378(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.389(4) . ?
C17 C18 1.397(4) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(4) . ?
C20 C21 1.381(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.500(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.356(16) . ?
C25 C26 1.382(5) . ?
C25 C30' 1.45(3) . ?
C26 C27 1.30(3) . ?
C26 C27' 1.55(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.42(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.43(2) . ?
C28 C31 1.54(2) . ?
C29 C30 1.394(17) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.37(4) . ?
C32 C37 1.39(4) . ?
C32 C38 1.51(8) . ?
C33 C34 1.36(4) . ?
C33 C39 1.52(4) . ?
C34 C35 1.37(4) . ?
C34 H34 0.9601 . ?
C35 C36 1.37(5) . ?
C35 H35 0.9600 . ?
C36 C37 1.38(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 H35' 0.8145 . ?
C39 H39A 0.9599 . ?
C39 H39B 0.9601 . ?
C39 H39C 0.9599 . ?
C27' C28' 1.26(4) . ?
C27' H27' 0.9300 . ?
C28' C29' 1.33(3) . ?
C28' C31' 1.55(3) . ?
C29' C30' 1.39(3) . ?
C29' H29' 0.9300 . ?
C30' H30' 0.9300 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
C32' C37' 1.4(4) . ?
C32' C33' 1.4(3) . ?
C32' C38' 1.5(2) . ?
C33' C34' 1.4(3) . ?
C33' C39' 1.5(4) . ?
C34' C35' 1.4(3) . ?
C34' H34' 0.9600 . ?
C35' C36' 1.38(19) . ?
C35' H35' 0.9601 . ?
C36' C37' 1.4(3) . ?
C36' H36' 0.9600 . ?
C37' H37' 0.9599 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9599 . ?
C38' H38F 0.9601 . ?
C39' H39D 0.9601 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9599 . ?

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
O3 Cd1 O3 180.00(2) 7_556 . ?
O3 Cd1 N2 90.95(8) 7_556 8_465 ?
O3 Cd1 N2 89.05(8) . 8_465 ?
O3 Cd1 N2 89.05(8) 7_556 2_646 ?
O3 Cd1 N2 90.95(8) . 2_646 ?
N2 Cd1 N2 180.0 8_465 2_646 ?
O3 Cd1 N1 90.78(8) 7_556 . ?
O3 Cd1 N1 89.22(8) . . ?
N2 Cd1 N1 91.97(8) 8_465 . ?
N2 Cd1 N1 88.03(8) 2_646 . ?
O3 Cd1 N1 89.22(8) 7_556 7_556 ?
O3 Cd1 N1 90.78(8) . 7_556 ?
N2 Cd1 N1 88.03(8) 8_465 7_556 ?
N2 Cd1 N1 91.97(8) 2_646 7_556 ?
N1 Cd1 N1 180.0 . 7_556 ?
C5 N1 C1 117.6(2) . . ?
C5 N1 Cd1 119.92(19) . . ?
C1 N1 Cd1 122.43(18) . . ?
C12 N2 C16 116.3(3) . . ?
C12 N2 Cd1 118.99(19) . 2_666 ?
C16 N2 Cd1 124.37(19) . 2_666 ?
C8' O1 C8 9(10) . . ?
C8' O1 C23 121(5) . . ?
C8 O1 C23 115(2) . . ?
C19 O2 C24 116.7(2) . . ?
S8 O3 Cd1 164.53(16) . . ?
O4 S8 O5 115.09(15) . . ?
O4 S8 O3 112.18(13) . . ?
O5 S8 O3 111.33(14) . . ?
O4 S8 C25 107.56(15) . . ?
O5 S8 C25 106.01(15) . . ?
O3 S8 C25 103.75(14) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 116.5(3) . . ?
C2 C3 C6 119.6(10) . . ?
C4 C3 C6 123.6(10) . . ?
C2 C3 C6' 125(2) . . ?
C4 C3 C6' 117(2) . . ?
C6 C3 C6' 17.3(16) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C11 119.4(18) . . ?
C7 C6 C3 119.2(17) . . ?
C11 C6 C3 121.2(18) . . ?
C8' C7 C6' 125(6) . . ?
C8' C7 C6 125(6) . . ?
C6' C7 C6 18.6(17) . . ?
C8' C7 C8 9(10) . . ?
C6' C7 C8 119(3) . . ?
C6 C7 C8 117(3) . . ?
C8' C7 H7 113.4 . . ?
C6' C7 H7 115.9 . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
C9 C8 O1 126(4) . . ?
C9 C8 C7 123(4) . . ?
O1 C8 C7 111(4) . . ?
C8 C9 C10 118(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 122.2(6) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C6 119.6(12) . . ?
C10 C11 H11 120.2 . . ?
C6 C11 H11 120.2 . . ?
C7 C6' C11' 119(4) . . ?
C7 C6' C3 118(4) . . ?
C11' C6' C3 120(4) . . ?
O1 C8' C7 124(9) . . ?
O1 C8' C9' 120(9) . . ?
C7 C8' C9' 116(9) . . ?
C10' C9' C8' 119(5) . . ?
C10' C9' H9' 120.4 . . ?
C8' C9' H9' 120.4 . . ?
C11' C10' C9' 122.0(12) . . ?
C11' C10' H10' 119.0 . . ?
C9' C10' H10' 119.0 . . ?
C10' C11' C6' 119(3) . . ?
C10' C11' H11' 120.6 . . ?
C6' C11' H11' 120.6 . . ?
N2 C12 C13 123.9(3) . . ?
N2 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 115.7(3) . . ?
C15 C14 C17 122.1(3) . . ?
C13 C14 C17 122.2(3) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N2 C16 C15 123.3(3) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C22 C17 C18 118.6(3) . . ?
C22 C17 C14 121.1(3) . . ?
C18 C17 C14 120.3(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
O2 C19 C18 123.6(3) . . ?
O2 C19 C20 115.7(3) . . ?
C18 C19 C20 120.7(3) . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
O1 C23 C24 107.9(3) . . ?
O1 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O1 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
O2 C24 C23 108.0(3) . . ?
O2 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O2 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C30 C25 C26 117.2(7) . . ?
C30 C25 C30' 23.1(6) . . ?
C26 C25 C30' 121.1(9) . . ?
C30 C25 S8 122.1(6) . . ?
C26 C25 S8 119.6(3) . . ?
C30' C25 S8 117.9(10) . . ?
C27 C26 C25 125.5(14) . . ?
C27 C26 C27' 13(3) . . ?
C25 C26 C27' 113.1(18) . . ?
C27 C26 H26 117.3 . . ?
C25 C26 H26 117.3 . . ?
C27' C26 H26 129.6 . . ?
C26 C27 C28 119(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C29 117(2) . . ?
C27 C28 C31 125(2) . . ?
C29 C28 C31 117.5(18) . . ?
C30 C29 C28 119.4(13) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C25 C30 C29 121.1(11) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C33 C32 C37 117(3) . . ?
C33 C32 C38 124(5) . . ?
C37 C32 C38 119(5) . . ?
C34 C33 C32 115(3) . . ?
C34 C33 C39 117(3) . . ?
C32 C33 C39 128(3) . . ?
C33 C34 C35 130(2) . . ?
C33 C34 H34 117.0 . . ?
C35 C34 H34 113.1 . . ?
C36 C35 C34 115(3) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 125.7 . . ?
C35 C36 C37 117(3) . . ?
C35 C36 H36 121.5 . . ?
C37 C36 H36 121.5 . . ?
C36 C37 C32 126(3) . . ?
C36 C37 H37 116.8 . . ?
C32 C37 H37 116.8 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39A 109.8 . . ?
C33 C39 H39B 109.2 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.4 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C28' C27' H27' 118.9 . . ?
C26 C27' H27' 118.9 . . ?
C27' C28' C29' 122(3) . . ?
C27' C28' C31' 113(3) . . ?
C29' C28' C31' 125(2) . . ?
C28' C29' H29' 118.2 . . ?
C30' C29' H29' 118.2 . . ?
C29' C30' H30' 121.7 . . ?
C25 C30' H30' 121.7 . . ?
C28' C31' H31D 109.5 . . ?
C28' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C28' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C33' C34' H34' 141.7 . . ?
C36' C35' H35' 100.6 . . ?
C34' C35' H35' 141.5 . . ?
C35' C36' H36' 138.1 . . ?
C37' C36' H36' 98.3 . . ?
C32' C38' H38D 87.0 . . ?
C32' C38' H38E 116.8 . . ?
H38D C38' H38E 109.5 . . ?
C32' C38' H38F 121.7 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
H39D C39' H39E 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?

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
O3 Cd1 N1 C5 162.3(2) 7_556 . . . ?
O3 Cd1 N1 C5 -17.7(2) . . . . ?
N2 Cd1 N1 C5 -106.7(2) 8_465 . . . ?
N2 Cd1 N1 C5 73.3(2) 2_646 . . . ?
N1 Cd1 N1 C5 16(100) 7_556 . . . ?
O3 Cd1 N1 C1 -16.4(2) 7_556 . . . ?
O3 Cd1 N1 C1 163.6(2) . . . . ?
N2 Cd1 N1 C1 74.6(2) 8_465 . . . ?
N2 Cd1 N1 C1 -105.4(2) 2_646 . . . ?
N1 Cd1 N1 C1 -163(100) 7_556 . . . ?
O3 Cd1 O3 S8 36(100) 7_556 . . . ?
N2 Cd1 O3 S8 -146.0(6) 8_465 . . . ?
N2 Cd1 O3 S8 34.0(6) 2_646 . . . ?
N1 Cd1 O3 S8 122.0(6) . . . . ?
N1 Cd1 O3 S8 -58.0(6) 7_556 . . . ?
Cd1 O3 S8 O4 15.0(6) . . . . ?
Cd1 O3 S8 O5 -115.6(6) . . . . ?
Cd1 O3 S8 C25 130.8(6) . . . . ?
C5 N1 C1 C2 -0.9(4) . . . . ?
Cd1 N1 C1 C2 177.9(2) . . . . ?
N1 C1 C2 C3 0.0(5) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C1 C2 C3 C6 -172.6(8) . . . . ?
C1 C2 C3 C6' 168.0(17) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C6 C3 C4 C5 172.0(9) . . . . ?
C6' C3 C4 C5 -169.4(18) . . . . ?
C1 N1 C5 C4 0.5(5) . . . . ?
Cd1 N1 C5 C4 -178.3(3) . . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C2 C3 C6 C7 -39.0(15) . . . . ?
C4 C3 C6 C7 147.7(10) . . . . ?
C6' C3 C6 C7 75(10) . . . . ?
C2 C3 C6 C11 145.7(11) . . . . ?
C4 C3 C6 C11 -27.5(15) . . . . ?
C6' C3 C6 C11 -101(11) . . . . ?
C11 C6 C7 C8' 3(8) . . . . ?
C3 C6 C7 C8' -173(8) . . . . ?
C11 C6 C7 C6' 99(11) . . . . ?
C3 C6 C7 C6' -77(10) . . . . ?
C11 C6 C7 C8 -3(4) . . . . ?
C3 C6 C7 C8 -179(3) . . . . ?
C8' O1 C8 C9 144(54) . . . . ?
C23 O1 C8 C9 10(7) . . . . ?
C8' O1 C8 C7 -39(46) . . . . ?
C23 O1 C8 C7 -173(3) . . . . ?
C8' C7 C8 C9 -147(52) . . . . ?
C6' C7 C8 C9 -21(7) . . . . ?
C6 C7 C8 C9 0(7) . . . . ?
C8' C7 C8 O1 37(44) . . . . ?
C6' C7 C8 O1 162(3) . . . . ?
C6 C7 C8 O1 -177(3) . . . . ?
O1 C8 C9 C10 179(4) . . . . ?
C7 C8 C9 C10 3(7) . . . . ?
C8 C9 C10 C11 -3(4) . . . . ?
C9 C10 C11 C6 0.2(16) . . . . ?
C7 C6 C11 C10 3.2(18) . . . . ?
C3 C6 C11 C10 178.5(10) . . . . ?
C8' C7 C6' C11' 9(9) . . . . ?
C6 C7 C6' C11' -88(10) . . . . ?
C8 C7 C6' C11' 0(5) . . . . ?
C8' C7 C6' C3 170(8) . . . . ?
C6 C7 C6' C3 73(9) . . . . ?
C8 C7 C6' C3 161(4) . . . . ?
C2 C3 C6' C7 3(4) . . . . ?
C4 C3 C6' C7 169.6(18) . . . . ?
C6 C3 C6' C7 -74(10) . . . . ?
C2 C3 C6' C11' 163.6(18) . . . . ?
C4 C3 C6' C11' -30(3) . . . . ?
C6 C3 C6' C11' 87(10) . . . . ?
C8 O1 C8' C7 130(58) . . . . ?
C23 O1 C8' C7 180(9) . . . . ?
C8 O1 C8' C9' -58(43) . . . . ?
C23 O1 C8' C9' -8(15) . . . . ?
C6' C7 C8' O1 168(9) . . . . ?
C6 C7 C8' O1 -169(9) . . . . ?
C6' C7 C8' C9' -4(15) . . . . ?
C6 C7 C8' C9' 19(15) . . . . ?
C8 C7 C8' C9' 55(42) . . . . ?
O1 C8' C9' C10' -174(8) . . . . ?
C7 C8' C9' C10' -2(14) . . . . ?
C8' C9' C10' C11' 3(8) . . . . ?
C9' C10' C11' C6' 2(3) . . . . ?
C7 C6' C11' C10' -8(3) . . . . ?
C3 C6' C11' C10' -168(2) . . . . ?
C16 N2 C12 C13 -2.0(5) . . . . ?
Cd1 N2 C12 C13 171.6(3) 2_666 . . . ?
N2 C12 C13 C14 -0.8(5) . . . . ?
C12 C13 C14 C15 3.5(5) . . . . ?
C12 C13 C14 C17 -176.5(3) . . . . ?
C13 C14 C15 C16 -3.3(4) . . . . ?
C17 C14 C15 C16 176.6(3) . . . . ?
C12 N2 C16 C15 2.2(4) . . . . ?
Cd1 N2 C16 C15 -171.1(2) 2_666 . . . ?
C14 C15 C16 N2 0.5(5) . . . . ?
C15 C14 C17 C22 6.9(4) . . . . ?
C13 C14 C17 C22 -173.2(3) . . . . ?
C15 C14 C17 C18 -170.6(3) . . . . ?
C13 C14 C17 C18 9.4(4) . . . . ?
C22 C17 C18 C19 0.2(4) . . . . ?
C14 C17 C18 C19 177.7(3) . . . . ?
C24 O2 C19 C18 10.3(4) . . . . ?
C24 O2 C19 C20 -168.0(3) . . . . ?
C17 C18 C19 O2 -177.8(3) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
O2 C19 C20 C21 177.4(3) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C20 C21 C22 C17 -0.1(5) . . . . ?
C18 C17 C22 C21 -0.4(4) . . . . ?
C14 C17 C22 C21 -177.9(3) . . . . ?
C8' O1 C23 C24 169(8) . . . . ?
C8 O1 C23 C24 177(3) . . . . ?
C19 O2 C24 C23 169.0(2) . . . . ?
O1 C23 C24 O2 74.4(3) . . . . ?
O4 S8 C25 C30 24.7(11) . . . . ?
O5 S8 C25 C30 148.3(11) . . . . ?
O3 S8 C25 C30 -94.3(11) . . . . ?
O4 S8 C25 C26 -168.0(2) . . . . ?
O5 S8 C25 C26 -44.4(3) . . . . ?
O3 S8 C25 C26 73.0(3) . . . . ?
O4 S8 C25 C30' -1.5(10) . . . . ?
O5 S8 C25 C30' 122.1(10) . . . . ?
O3 S8 C25 C30' -120.6(10) . . . . ?
C30 C25 C26 C27 -8.3(18) . . . . ?
C30' C25 C26 C27 17.8(19) . . . . ?
S8 C25 C26 C27 -176.1(15) . . . . ?
C30 C25 C26 C27' -11(2) . . . . ?
C30' C25 C26 C27' 15(2) . . . . ?
S8 C25 C26 C27' -179(2) . . . . ?
C25 C26 C27 C28 5(3) . . . . ?
C27' C26 C27 C28 16(12) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C26 C27 C28 C31 175.4(15) . . . . ?
C27 C28 C29 C30 -3(2) . . . . ?
C31 C28 C29 C30 -178.3(11) . . . . ?
C26 C25 C30 C29 5.2(14) . . . . ?
C30' C25 C30 C29 -101(4) . . . . ?
S8 C25 C30 C29 172.8(8) . . . . ?
C28 C29 C30 C25 -0.1(17) . . . . ?
C37 C32 C33 C34 -1(4) . . . . ?
C38 C32 C33 C34 179(7) . . . . ?
C37 C32 C33 C33 1(26) . . . 2_656 ?
C38 C32 C33 C33 -179(100) . . . 2_656 ?
C37 C32 C33 C39 179(2) . . . . ?
C38 C32 C33 C39 -1(8) . . . . ?
C32 C33 C34 C33 180(4) . . . 2_656 ?
C39 C33 C34 C33 0.000(12) . . . 2_656 ?
C32 C33 C34 C35 0(5) . . . . ?
C33 C33 C34 C35 -180(4) 2_656 . . . ?
C39 C33 C34 C35 -180(4) . . . . ?
C32 C33 C34 C35 -1(12) . . . 2_656 ?
C33 C33 C34 C35 179(11) 2_656 . . 2_656 ?
C39 C33 C34 C35 179(11) . . . 2_656 ?
C33 C34 C35 C35 1(20) 2_656 . . 2_656 ?
C33 C34 C35 C35 -179(8) . . . 2_656 ?
C33 C34 C35 C36 -179(7) 2_656 . . . ?
C33 C34 C35 C36 0(7) . . . . ?
C35 C34 C35 C36 180(15) 2_656 . . . ?
C35 C35 C36 C37 178(100) 2_656 . . . ?
C34 C35 C36 C37 0(6) . . . . ?
C35 C36 C37 C32 -1(4) . . . . ?
C33 C32 C37 C36 1(4) . . . . ?
C38 C32 C37 C36 -179(7) . . . . ?
C34 C33 C39 C33 0.000(12) . . . 2_656 ?
C32 C33 C39 C33 -180(5) . . . 2_656 ?
C27 C26 C27' C28' 176(17) . . . . ?
C25 C26 C27' C28' -14(5) . . . . ?
C26 C27' C28' C29' 7(6) . . . . ?
C26 C27' C28' C31' -172(3) . . . . ?
C27' C28' C29' C30' -2(4) . . . . ?
C31' C28' C29' C30' 177.7(19) . . . . ?
C28' C29' C30' C25 3(2) . . . . ?
C30 C25 C30' C29' 76(3) . . . . ?
C26 C25 C30' C29' -11.2(16) . . . . ?
S8 C25 C30' C29' -177.5(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_exp_1233
_database_code_depnum_ccdc_archive 'CCDC 1416753'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H64 Cd N4 O10 S2'
_chemical_formula_weight         1297.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   28.4302(6)
_cell_length_b                   13.5048(2)
_cell_length_c                   18.2481(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.277(2)
_cell_angle_gamma                90.00
_cell_volume                     6690.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    6545
_cell_measurement_theta_min      5.1570
_cell_measurement_theta_max      70.5620

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.41
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    3.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2884
_exptl_absorpt_correction_T_max  0.3140
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            11775
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         66.50
_reflns_number_total             5905
_reflns_number_gt                5341
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0927P)²+28.2842P] 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         5905
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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
Cd1 Cd 0.2500 1.2500 0.5000 0.02103(15) Uani 1 2 d S . .
N1 N 0.27551(12) 1.0878(2) 0.49063(17) 0.0263(7) Uani 1 1 d . . .
N2 N 0.66820(12) 0.2989(2) 0.97068(18) 0.0265(7) Uani 1 1 d . . .
O1 O 0.35883(11) 0.5754(2) 0.63214(15) 0.0348(7) Uani 1 1 d . . .
O2 O 0.42424(11) 0.5232(2) 0.78145(17) 0.0404(7) Uani 1 1 d . . .
O3 O 0.25844(12) 1.2237(2) 0.62693(17) 0.0380(7) Uani 1 1 d . . .
O4 O 0.29546(11) 1.3236(2) 0.73881(15) 0.0333(6) Uani 1 1 d . . .
O5 O 0.22440(12) 1.2202(3) 0.73320(19) 0.0409(7) Uani 1 1 d . . .
S1 S 0.26844(4) 1.23431(7) 0.71035(5) 0.0272(2) Uani 1 1 d . . .
C1 C 0.26210(16) 1.0325(3) 0.4273(2) 0.0316(9) Uani 1 1 d . . .
H1 H 0.2445 1.0627 0.3815 0.038 Uiso 1 1 calc R . .
C2 C 0.27283(16) 0.9337(3) 0.4257(2) 0.0321(9) Uani 1 1 d . . .
H2 H 0.2624 0.8990 0.3797 0.039 Uiso 1 1 calc R . .
C3 C 0.29932(14) 0.8849(3) 0.4929(2) 0.0254(8) Uani 1 1 d . . .
C4 C 0.31578(18) 0.9441(3) 0.5572(2) 0.0413(11) Uani 1 1 d . . .
H4 H 0.3355 0.9171 0.6029 0.050 Uiso 1 1 calc R . .
C5 C 0.30321(18) 1.0433(3) 0.5541(2) 0.0409(11) Uani 1 1 d . . .
H5 H 0.3146 1.0809 0.5985 0.049 Uiso 1 1 calc R . .
C6 C 0.31002(14) 0.7773(3) 0.4941(2) 0.0252(8) Uani 1 1 d . . .
C7 C 0.33078(15) 0.7287(3) 0.5638(2) 0.0273(8) Uani 1 1 d . . .
H7 H 0.3386 0.7645 0.6094 0.033 Uiso 1 1 calc R . .
C8 C 0.33985(14) 0.6281(3) 0.5658(2) 0.0271(8) Uani 1 1 d . . .
C9 C 0.32823(15) 0.5732(3) 0.4984(2) 0.0305(8) Uani 1 1 d . . .
H9 H 0.3346 0.5056 0.4997 0.037 Uiso 1 1 calc R . .
C10 C 0.30701(16) 0.6207(3) 0.4294(2) 0.0322(9) Uani 1 1 d . . .
H10 H 0.2987 0.5845 0.3840 0.039 Uiso 1 1 calc R . .
C11 C 0.29793(16) 0.7221(3) 0.4269(2) 0.0321(9) Uani 1 1 d . . .
H11 H 0.2837 0.7531 0.3800 0.038 Uiso 1 1 calc R . .
C12 C 0.64193(14) 0.3272(3) 0.9002(2) 0.0298(8) Uani 1 1 d . . .
H12 H 0.6575 0.3294 0.8620 0.036 Uiso 1 1 calc R . .
C13 C 0.59294(15) 0.3531(3) 0.8814(3) 0.0379(10) Uani 1 1 d . . .
H13 H 0.5762 0.3718 0.8313 0.045 Uiso 1 1 calc R . .
C14 C 0.56839(17) 0.3516(4) 0.9370(3) 0.0476(12) Uani 1 1 d . . .
C15 C 0.59664(17) 0.3248(4) 1.0112(3) 0.0476(12) Uani 1 1 d . . .
H15 H 0.5824 0.3245 1.0510 0.057 Uiso 1 1 calc R . .
C16 C 0.64531(16) 0.2989(3) 1.0255(2) 0.0364(10) Uani 1 1 d . . .
H16 H 0.6632 0.2806 1.0751 0.044 Uiso 1 1 calc R . .
C17 C 0.51560(19) 0.3753(5) 0.9188(3) 0.0616(17) Uani 1 1 d . . .
C18 C 0.49334(17) 0.4397(4) 0.8596(3) 0.0466(12) Uani 1 1 d . . .
H18 H 0.5121 0.4705 0.8322 0.056 Uiso 1 1 calc R . .
C19 C 0.44250(18) 0.4589(4) 0.8408(3) 0.0529(14) Uani 1 1 d . . .
C20 C 0.4138(2) 0.4111(6) 0.8802(4) 0.082(2) Uani 1 1 d . . .
H20 H 0.3804 0.4251 0.8688 0.098 Uiso 1 1 calc R . .
C21 C 0.4353(2) 0.3433(7) 0.9358(4) 0.091(3) Uani 1 1 d . . .
H21 H 0.4158 0.3078 0.9593 0.109 Uiso 1 1 calc R . .
C22 C 0.4860(2) 0.3265(6) 0.9577(4) 0.087(3) Uani 1 1 d . . .
H22 H 0.5003 0.2833 0.9978 0.105 Uiso 1 1 calc R . .
C23 C 0.36171(16) 0.6247(3) 0.7020(2) 0.0356(9) Uani 1 1 d . . .
H23A H 0.3306 0.6570 0.6984 0.043 Uiso 1 1 calc R . .
H23B H 0.3873 0.6748 0.7124 0.043 Uiso 1 1 calc R . .
C24 C 0.37317(16) 0.5503(4) 0.7652(2) 0.0388(10) Uani 1 1 d . . .
H24A H 0.3672 0.5782 0.8106 0.047 Uiso 1 1 calc R . .
H24B H 0.3524 0.4923 0.7497 0.047 Uiso 1 1 calc R . .
C25 C 0.30741(16) 1.1325(3) 0.7489(2) 0.0353(9) Uani 1 1 d . . .
C26 C 0.2877(2) 1.0378(3) 0.7418(3) 0.0465(11) Uani 1 1 d . . .
H26 H 0.2541 1.0290 0.7188 0.056 Uiso 1 1 calc R . .
C27 C 0.3169(3) 0.9574(4) 0.7680(3) 0.0600(15) Uani 1 1 d . . .
H27 H 0.3029 0.8945 0.7629 0.072 Uiso 1 1 calc R . .
C28 C 0.3648(3) 0.9677(5) 0.8006(5) 0.085(2) Uani 1 1 d . . .
C29 C 0.3852(3) 1.0633(6) 0.8083(6) 0.100(3) Uani 1 1 d . . .
H29 H 0.4188 1.0713 0.8315 0.120 Uiso 1 1 calc R . .
C30 C 0.3562(2) 1.1453(4) 0.7822(4) 0.0689(18) Uani 1 1 d . . .
H30 H 0.3701 1.2083 0.7875 0.083 Uiso 1 1 calc R . .
C31 C 0.3969(4) 0.8772(7) 0.8326(7) 0.135(4) Uani 1 1 d . . .
H31A H 0.3762 0.8222 0.8356 0.202 Uiso 1 1 calc R . .
H31B H 0.4183 0.8922 0.8829 0.202 Uiso 1 1 calc R . .
H31C H 0.4163 0.8607 0.7993 0.202 Uiso 1 1 calc R . .
C32 C 0.453(2) 0.952(5) 0.622(4) 0.108(15) Uani 0.25 1 d P A 1
C33 C 0.451(5) 0.850(13) 0.614(10) 0.10(3) Uani 0.25 1 d P A 1
H33 H 0.4350 0.8217 0.5671 0.123 Uiso 0.25 1 calc PR A 1
C34 C 0.475(3) 0.791(9) 0.676(5) 0.11(3) Uani 0.25 1 d P A 1
C35 C 0.5000 0.827(3) 0.7500 0.103(8) Uani 0.50 2 d SP . 1
H35 H 0.5151 0.7865 0.7939 0.123 Uiso 0.25 1 d PR . 1
C36 C 0.5000 0.929(4) 0.7500 0.116(12) Uani 0.50 2 d SP . 1
H36 H 0.5189 0.9595 0.7969 0.139 Uiso 0.25 1 d PR . 1
C37 C 0.477(5) 0.992(7) 0.692(10) 0.12(4) Uani 0.25 1 d P A 1
H37 H 0.4777 1.0600 0.7005 0.147 Uiso 0.25 1 calc PR A 1
C38 C 0.428(4) 1.020(13) 0.558(9) 0.12(3) Uani 0.25 1 d P A 1
H38A H 0.4338 1.0876 0.5754 0.179 Uiso 0.25 1 calc PR A 1
H38B H 0.3938 1.0069 0.5403 0.179 Uiso 0.25 1 calc PR A 1
H38C H 0.4424 1.0106 0.5164 0.179 Uiso 0.25 1 calc PR A 1
C39 C 0.4730(16) 0.682(4) 0.665(3) 0.117(13) Uani 0.25 1 d P A 1
H39A H 0.4548 0.6666 0.6133 0.175 Uiso 0.25 1 calc PR A 1
H39B H 0.4570 0.6522 0.6995 0.175 Uiso 0.25 1 calc PR A 1
H39C H 0.5059 0.6565 0.6764 0.175 Uiso 0.25 1 calc PR A 1
C32' C 0.480(4) 1.047(6) 0.683(7) 0.12(2) Uani 0.25 1 d P B 2
C33' C 0.481(7) 0.945(8) 0.693(13) 0.12(3) Uani 0.25 1 d P B 2
H33' H 0.4935 0.9185 0.7421 0.145 Uiso 0.25 1 calc PR B 2
C34' C 0.463(6) 0.881(14) 0.631(10) 0.12(4) Uani 0.25 1 d P B 2
C35' C 0.4433(16) 0.920(4) 0.558(3) 0.117(13) Uani 0.25 1 d P B 2
H35' H 0.4305 0.8783 0.5165 0.140 Uiso 0.25 1 calc PR B 2
C36' C 0.443(4) 1.022(14) 0.548(10) 0.13(3) Uani 0.25 1 d P B 2
H36' H 0.4321 1.0477 0.4983 0.152 Uiso 0.25 1 calc PR B 2
C37' C 0.4599(17) 1.084(4) 0.609(3) 0.127(15) Uani 0.25 1 d P B 2
H37' H 0.4576 1.1519 0.6020 0.152 Uiso 0.25 1 calc PR B 2
C38' C 0.5000 1.116(3) 0.7500 0.131(11) Uani 0.50 2 d SP . 2
H38D H 0.4962 1.1832 0.7330 0.196 Uiso 0.25 1 d PR . 2
H38E H 0.4826 1.1054 0.7871 0.196 Uiso 0.25 1 d PR . 2
H38F H 0.5343 1.1015 0.7729 0.196 Uiso 0.25 1 d PR . 2
C39' C 0.464(2) 0.772(7) 0.643(4) 0.088(18) Uani 0.25 1 d P B 2
H39D H 0.4497 0.7390 0.5949 0.131 Uiso 0.25 1 calc PR B 2
H39E H 0.4453 0.7549 0.6778 0.131 Uiso 0.25 1 calc PR B 2
H39F H 0.4974 0.7503 0.6647 0.131 Uiso 0.25 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.284(3) 7_576 ?
Cd1 O3 2.284(3) . ?
Cd1 N2 2.322(3) 8_465 ?
Cd1 N2 2.322(3) 2_666 ?
Cd1 N1 2.329(3) . ?
Cd1 N1 2.329(3) 7_576 ?
N1 C1 1.333(5) . ?
N1 C5 1.334(5) . ?
N2 C12 1.337(5) . ?
N2 C16 1.346(5) . ?
N2 Cd1 2.322(3) 2_646 ?
O1 C8 1.369(5) . ?
O1 C23 1.420(5) . ?
O2 C19 1.365(5) . ?
O2 C24 1.440(5) . ?
O3 S1 1.470(3) . ?
O4 S1 1.442(3) . ?
O5 S1 1.445(3) . ?
S1 C25 1.774(4) . ?
C1 C2 1.371(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.399(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C3 C6 1.482(5) . ?
C4 C5 1.383(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C11 1.388(6) . ?
C6 C7 1.396(6) . ?
C7 C8 1.382(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(5) . ?
C9 C10 1.382(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(7) . ?
C14 C17 1.473(6) . ?
C15 C16 1.375(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.385(6) . ?
C17 C22 1.415(8) . ?
C18 C19 1.407(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(8) . ?
C20 C21 1.368(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.394(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.490(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.351(7) . ?
C25 C26 1.387(6) . ?
C26 C27 1.363(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.324(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.404(11) . ?
C28 C31 1.532(9) . ?
C29 C30 1.378(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C37 1.38(19) . ?
C32 C33 1.38(19) . ?
C32 C38 1.49(18) . ?
C33 C34 1.4(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.41(7) . ?
C34 C39 1.49(13) . ?
C35 C36 1.37(5) . ?
C35 C34 1.41(7) 2_656 ?
C35 H35 0.9600 . ?
C36 C37 1.36(15) . ?
C36 C37 1.36(15) 2_656 ?
C36 H36 0.9600 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C32' C37' 1.38(13) . ?
C32' C33' 1.39(14) . ?
C32' C38' 1.51(12) . ?
C33' C34' 1.4(2) . ?
C33' H33' 0.9300 . ?
C34' C35' 1.4(2) . ?
C34' C39' 1.5(2) . ?
C35' C36' 1.4(2) . ?
C35' H35' 0.9300 . ?
C36' C37' 1.37(19) . ?
C36' H36' 0.9300 . ?
C37' H37' 0.9300 . ?
C38' C32' 1.51(12) 2_656 ?
C38' H38D 0.9599 . ?
C38' H38E 0.9601 . ?
C38' H38F 0.9599 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 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
O3 Cd1 O3 180.000(1) 7_576 . ?
O3 Cd1 N2 90.82(11) 7_576 8_465 ?
O3 Cd1 N2 89.18(11) . 8_465 ?
O3 Cd1 N2 89.18(11) 7_576 2_666 ?
O3 Cd1 N2 90.82(11) . 2_666 ?
N2 Cd1 N2 180.00(6) 8_465 2_666 ?
O3 Cd1 N1 90.75(11) 7_576 . ?
O3 Cd1 N1 89.25(11) . . ?
N2 Cd1 N1 91.59(11) 8_465 . ?
N2 Cd1 N1 88.41(11) 2_666 . ?
O3 Cd1 N1 89.25(11) 7_576 7_576 ?
O3 Cd1 N1 90.75(11) . 7_576 ?
N2 Cd1 N1 88.41(11) 8_465 7_576 ?
N2 Cd1 N1 91.59(11) 2_666 7_576 ?
N1 Cd1 N1 180.000(1) . 7_576 ?
C1 N1 C5 116.3(3) . . ?
C1 N1 Cd1 125.1(3) . . ?
C5 N1 Cd1 118.5(3) . . ?
C12 N2 C16 117.4(3) . . ?
C12 N2 Cd1 122.5(3) . 2_646 ?
C16 N2 Cd1 120.0(3) . 2_646 ?
C8 O1 C23 117.0(3) . . ?
C19 O2 C24 116.6(3) . . ?
S1 O3 Cd1 164.7(2) . . ?
O4 S1 O5 114.9(2) . . ?
O4 S1 O3 111.91(18) . . ?
O5 S1 O3 111.6(2) . . ?
O4 S1 C25 107.6(2) . . ?
O5 S1 C25 106.0(2) . . ?
O3 S1 C25 103.9(2) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 115.4(4) . . ?
C4 C3 C6 122.6(4) . . ?
C2 C3 C6 122.0(3) . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C11 C6 C7 118.6(4) . . ?
C11 C6 C3 121.1(4) . . ?
C7 C6 C3 120.2(4) . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O1 C8 C7 123.8(4) . . ?
O1 C8 C9 115.7(3) . . ?
C7 C8 C9 120.5(4) . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 120.4(4) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
N2 C12 C13 123.2(4) . . ?
N2 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 116.2(4) . . ?
C13 C14 C17 122.0(4) . . ?
C15 C14 C17 121.9(4) . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N2 C16 C15 122.7(4) . . ?
N2 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C18 C17 C22 118.8(5) . . ?
C18 C17 C14 120.8(4) . . ?
C22 C17 C14 120.2(4) . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
O2 C19 C20 124.1(4) . . ?
O2 C19 C18 115.5(4) . . ?
C20 C19 C18 120.3(4) . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.2(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 119.9(5) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
O1 C23 C24 108.6(4) . . ?
O1 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O1 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
O2 C24 C23 107.8(4) . . ?
O2 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O2 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.5 . . ?
C30 C25 C26 119.5(5) . . ?
C30 C25 S1 121.1(4) . . ?
C26 C25 S1 119.4(4) . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 118.7(6) . . ?
C27 C28 C31 120.3(7) . . ?
C29 C28 C31 120.9(8) . . ?
C30 C29 C28 121.2(7) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C25 C30 C29 118.8(6) . . ?
C25 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 118(10) . . ?
C37 C32 C38 119(10) . . ?
C33 C32 C38 123(10) . . ?
C32 C33 C34 120(10) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 125(10) . . ?
C33 C34 C39 118(8) . . ?
C35 C34 C39 117(9) . . ?
C36 C35 C34 110(5) . . ?
C36 C35 C34 110(6) . 2_656 ?
C34 C35 C34 140(10) . 2_656 ?
C36 C35 H35 124.8 . . ?
C34 C35 H35 125.2 . . ?
C34 C35 H35 14.7 2_656 . ?
C37 C36 C37 102(10) . 2_656 ?
C37 C36 C35 129(6) . . ?
C37 C36 C35 129(6) 2_656 . ?
C37 C36 H36 115.4 . . ?
C37 C36 H36 13.2 2_656 . ?
C35 C36 H36 115.7 . . ?
C36 C37 C32 118(8) . . ?
C36 C37 H37 121.0 . . ?
C32 C37 H37 121.0 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37' C32' C33' 118(10) . . ?
C37' C32' C38' 121(6) . . ?
C33' C32' C38' 121(10) . . ?
C34' C33' C32' 121(10) . . ?
C34' C33' H33' 119.6 . . ?
C32' C33' H33' 119.6 . . ?
C35' C34' C33' 120(10) . . ?
C35' C34' C39' 120(10) . . ?
C33' C34' C39' 120(10) . . ?
C36' C35' C34' 119(10) . . ?
C36' C35' H35' 120.3 . . ?
C34' C35' H35' 120.3 . . ?
C37' C36' C35' 120(10) . . ?
C37' C36' H36' 119.8 . . ?
C35' C36' H36' 119.8 . . ?
C36' C37' C32' 121(10) . . ?
C36' C37' H37' 119.5 . . ?
C32' C37' H37' 119.5 . . ?
C32' C38' C32' 104(7) . 2_656 ?
C32' C38' H38D 110.1 . . ?
C32' C38' H38D 145.9 2_656 . ?
C32' C38' H38E 109.5 . . ?
C32' C38' H38E 59.2 2_656 . ?
H38D C38' H38E 109.5 . . ?
C32' C38' H38F 108.8 . . ?
C32' C38' H38F 55.4 2_656 . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C34' C39' H39D 109.5 . . ?
C34' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C34' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?

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
O3 Cd1 N1 C1 -28.9(3) 7_576 . . . ?
O3 Cd1 N1 C1 151.1(3) . . . . ?
N2 Cd1 N1 C1 62.0(3) 8_465 . . . ?
N2 Cd1 N1 C1 -118.0(3) 2_666 . . . ?
N1 Cd1 N1 C1 -107(2) 7_576 . . . ?
O3 Cd1 N1 C5 155.6(3) 7_576 . . . ?
O3 Cd1 N1 C5 -24.4(3) . . . . ?
N2 Cd1 N1 C5 -113.5(3) 8_465 . . . ?
N2 Cd1 N1 C5 66.5(3) 2_666 . . . ?
N1 Cd1 N1 C5 78(3) 7_576 . . . ?
O3 Cd1 O3 S1 72(19) 7_576 . . . ?
N2 Cd1 O3 S1 -125.2(8) 8_465 . . . ?
N2 Cd1 O3 S1 54.8(8) 2_666 . . . ?
N1 Cd1 O3 S1 143.1(8) . . . . ?
N1 Cd1 O3 S1 -36.9(8) 7_576 . . . ?
Cd1 O3 S1 O4 -11.4(9) . . . . ?
Cd1 O3 S1 O5 118.9(8) . . . . ?
Cd1 O3 S1 C25 -127.2(8) . . . . ?
C5 N1 C1 C2 3.8(6) . . . . ?
Cd1 N1 C1 C2 -171.8(3) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
C1 C2 C3 C4 -4.0(6) . . . . ?
C1 C2 C3 C6 177.7(4) . . . . ?
C2 C3 C4 C5 4.3(7) . . . . ?
C6 C3 C4 C5 -177.3(4) . . . . ?
C1 N1 C5 C4 -3.4(7) . . . . ?
Cd1 N1 C5 C4 172.5(4) . . . . ?
C3 C4 C5 N1 -0.7(8) . . . . ?
C4 C3 C6 C11 -172.4(4) . . . . ?
C2 C3 C6 C11 5.8(6) . . . . ?
C4 C3 C6 C7 10.2(6) . . . . ?
C2 C3 C6 C7 -171.6(4) . . . . ?
C11 C6 C7 C8 1.0(6) . . . . ?
C3 C6 C7 C8 178.5(4) . . . . ?
C23 O1 C8 C7 10.3(6) . . . . ?
C23 O1 C8 C9 -167.6(4) . . . . ?
C6 C7 C8 O1 -178.1(4) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
O1 C8 C9 C10 177.4(4) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C7 C6 C11 C10 -0.8(6) . . . . ?
C3 C6 C11 C10 -178.2(4) . . . . ?
C9 C10 C11 C6 -0.1(7) . . . . ?
C16 N2 C12 C13 -1.8(6) . . . . ?
Cd1 N2 C12 C13 177.7(3) 2_646 . . . ?
N2 C12 C13 C14 0.5(7) . . . . ?
C12 C13 C14 C15 1.4(8) . . . . ?
C12 C13 C14 C17 -177.8(5) . . . . ?
C13 C14 C15 C16 -2.0(8) . . . . ?
C17 C14 C15 C16 177.1(6) . . . . ?
C12 N2 C16 C15 1.1(7) . . . . ?
Cd1 N2 C16 C15 -178.4(4) 2_646 . . . ?
C14 C15 C16 N2 0.8(8) . . . . ?
C13 C14 C17 C18 -29.0(10) . . . . ?
C15 C14 C17 C18 151.9(6) . . . . ?
C13 C14 C17 C22 146.0(7) . . . . ?
C15 C14 C17 C22 -33.1(10) . . . . ?
C22 C17 C18 C19 2.5(11) . . . . ?
C14 C17 C18 C19 177.6(6) . . . . ?
C24 O2 C19 C20 7.0(9) . . . . ?
C24 O2 C19 C18 -175.1(5) . . . . ?
C17 C18 C19 O2 -179.8(6) . . . . ?
C17 C18 C19 C20 -1.8(10) . . . . ?
O2 C19 C20 C21 176.0(7) . . . . ?
C18 C19 C20 C21 -1.9(12) . . . . ?
C19 C20 C21 C22 4.8(15) . . . . ?
C20 C21 C22 C17 -4.1(15) . . . . ?
C18 C17 C22 C21 0.4(13) . . . . ?
C14 C17 C22 C21 -174.7(8) . . . . ?
C8 O1 C23 C24 168.4(3) . . . . ?
C19 O2 C24 C23 176.8(4) . . . . ?
O1 C23 C24 O2 74.2(5) . . . . ?
O4 S1 C25 C30 -14.0(5) . . . . ?
O5 S1 C25 C30 -137.5(5) . . . . ?
O3 S1 C25 C30 104.8(5) . . . . ?
O4 S1 C25 C26 168.6(3) . . . . ?
O5 S1 C25 C26 45.2(4) . . . . ?
O3 S1 C25 C26 -72.6(4) . . . . ?
C30 C25 C26 C27 0.0(8) . . . . ?
S1 C25 C26 C27 177.4(4) . . . . ?
C25 C26 C27 C28 -0.3(9) . . . . ?
C26 C27 C28 C29 0.6(11) . . . . ?
C26 C27 C28 C31 177.7(7) . . . . ?
C27 C28 C29 C30 -0.5(14) . . . . ?
C31 C28 C29 C30 -177.6(9) . . . . ?
C26 C25 C30 C29 0.1(10) . . . . ?
S1 C25 C30 C29 -177.3(6) . . . . ?
C28 C29 C30 C25 0.2(13) . . . . ?
C37 C32 C33 C34 0(15) . . . . ?
C38 C32 C33 C34 180(8) . . . . ?
C32 C33 C34 C35 1(15) . . . . ?
C32 C33 C34 C39 -180(8) . . . . ?
C33 C34 C35 C36 -3(10) . . . . ?
C39 C34 C35 C36 178(5) . . . . ?
C33 C34 C35 C34 177(10) . . . 2_656 ?
C39 C34 C35 C34 -2(5) . . . 2_656 ?
C34 C35 C36 C37 5(9) . . . . ?
C34 C35 C36 C37 -175(9) 2_656 . . . ?
C34 C35 C36 C37 -175(9) . . . 2_656 ?
C34 C35 C36 C37 5(9) 2_656 . . 2_656 ?
C37 C36 C37 C32 175(16) 2_656 . . . ?
C35 C36 C37 C32 -5(16) . . . . ?
C33 C32 C37 C36 2(15) . . . . ?
C38 C32 C37 C36 -178(8) . . . . ?
C37' C32' C33' C34' 1(22) . . . . ?
C38' C32' C33' C34' -179(10) . . . . ?
C32' C33' C34' C35' 0(23) . . . . ?
C32' C33' C34' C39' 180(13) . . . . ?
C33' C34' C35' C36' 1(18) . . . . ?
C39' C34' C35' C36' -179(9) . . . . ?
C34' C35' C36' C37' -3(13) . . . . ?
C35' C36' C37' C32' 4(11) . . . . ?
C33' C32' C37' C36' -3(15) . . . . ?
C38' C32' C37' C36' 177(7) . . . . ?
C37' C32' C38' C32' -177(10) . . . 2_656 ?
C33' C32' C38' C32' 3(10) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_exp_1144
_database_code_depnum_ccdc_archive 'CCDC 1416754'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H74 Cd N4 O10 S2'
_chemical_formula_weight         1403.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   28.7379(11)
_cell_length_b                   13.4646(4)
_cell_length_c                   18.2108(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.003(4)
_cell_angle_gamma                90.00
_cell_volume                     6701.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    6012
_cell_measurement_theta_min      3.4490
_cell_measurement_theta_max      70.8450

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2920
_exptl_absorpt_coefficient_mu    3.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2980
_exptl_absorpt_correction_T_max  0.3252
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            12201
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.17
_diffrn_reflns_theta_max         66.49
_reflns_number_total             5887
_reflns_number_gt                5104
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0846P)²+34.7820P] 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         5887
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Cd1 Cd 0.2500 0.7500 0.5000 0.01987(15) Uani 1 2 d S . .
N1 N 0.27368(12) 0.5862(2) 0.49337(18) 0.0246(7) Uani 1 1 d . . .
N2 N 0.66821(12) -0.2036(3) 0.97223(19) 0.0244(7) Uani 1 1 d . . .
O1 O 0.35949(12) 0.0723(2) 0.63573(16) 0.0333(7) Uani 1 1 d . . .
O2 O 0.42377(12) 0.0180(3) 0.78519(18) 0.0397(8) Uani 1 1 d . . .
O3 O 0.25943(12) 0.7301(2) 0.62817(17) 0.0323(7) Uani 1 1 d . . .
O4 O 0.22573(12) 0.7245(3) 0.7340(2) 0.0385(8) Uani 1 1 d . . .
O5 O 0.29618(11) 0.8288(2) 0.74155(16) 0.0305(7) Uani 1 1 d . . .
S1 S 0.26927(4) 0.73953(7) 0.71240(5) 0.0228(2) Uani 1 1 d . . .
C1 C 0.3000(2) 0.5416(4) 0.5580(3) 0.0528(16) Uani 1 1 d . . .
H1 H 0.3104 0.5790 0.6030 0.063 Uiso 1 1 calc R . .
C2 C 0.3125(2) 0.4419(4) 0.5613(3) 0.0554(17) Uani 1 1 d . . .
H2 H 0.3309 0.4145 0.6081 0.066 Uiso 1 1 calc R . .
C3 C 0.29817(15) 0.3825(3) 0.4962(2) 0.0248(9) Uani 1 1 d . . .
C4 C 0.27325(17) 0.4318(3) 0.4287(2) 0.0327(10) Uani 1 1 d . . .
H4 H 0.2640 0.3974 0.3821 0.039 Uiso 1 1 calc R . .
C5 C 0.26207(16) 0.5314(3) 0.4300(2) 0.0295(9) Uani 1 1 d . . .
H5 H 0.2454 0.5618 0.3834 0.035 Uiso 1 1 calc R . .
C6 C 0.30984(16) 0.2755(3) 0.4976(2) 0.0249(9) Uani 1 1 d . . .
C7 C 0.33088(16) 0.2267(3) 0.5679(2) 0.0250(9) Uani 1 1 d . . .
H7 H 0.3382 0.2621 0.6139 0.030 Uiso 1 1 calc R . .
C8 C 0.34075(15) 0.1267(3) 0.5694(2) 0.0253(9) Uani 1 1 d . . .
C9 C 0.33011(16) 0.0719(3) 0.5014(2) 0.0288(9) Uani 1 1 d . . .
H9 H 0.3374 0.0045 0.5026 0.035 Uiso 1 1 calc R . .
C10 C 0.30844(18) 0.1195(3) 0.4317(2) 0.0339(10) Uani 1 1 d . . .
H10 H 0.3007 0.0835 0.3859 0.041 Uiso 1 1 calc R . .
C11 C 0.29826(18) 0.2194(4) 0.4298(2) 0.0332(10) Uani 1 1 d . . .
H11 H 0.2835 0.2501 0.3826 0.040 Uiso 1 1 calc R . .
C12 C 0.64056(15) -0.1765(3) 0.9010(2) 0.0273(9) Uani 1 1 d . . .
H12 H 0.6548 -0.1754 0.8617 0.033 Uiso 1 1 calc R . .
C13 C 0.59226(16) -0.1503(3) 0.8839(2) 0.0306(10) Uani 1 1 d . . .
H13 H 0.5747 -0.1324 0.8337 0.037 Uiso 1 1 calc R . .
C14 C 0.56931(17) -0.1504(4) 0.9410(3) 0.0354(11) Uani 1 1 d . . .
C15 C 0.59889(17) -0.1767(4) 1.0155(3) 0.0364(11) Uani 1 1 d . . .
H15 H 0.5859 -0.1762 1.0564 0.044 Uiso 1 1 calc R . .
C16 C 0.64679(16) -0.2029(3) 1.0281(2) 0.0312(10) Uani 1 1 d . . .
H16 H 0.6654 -0.2211 1.0778 0.037 Uiso 1 1 calc R . .
C17 C 0.51673(18) -0.1253(4) 0.9252(3) 0.0426(12) Uani 1 1 d . . .
C18 C 0.49340(17) -0.0643(4) 0.8635(3) 0.0360(11) Uani 1 1 d . . .
H18 H 0.5110 -0.0363 0.8336 0.043 Uiso 1 1 calc R . .
C19 C 0.44343(18) -0.0447(4) 0.8463(3) 0.0407(12) Uani 1 1 d . . .
C20 C 0.4169(2) -0.0857(5) 0.8905(3) 0.0608(18) Uani 1 1 d . . .
H20 H 0.3836 -0.0731 0.8788 0.073 Uiso 1 1 calc R . .
C21 C 0.4407(2) -0.1459(6) 0.9523(4) 0.076(2) Uani 1 1 d . . .
H21 H 0.4230 -0.1746 0.9818 0.091 Uiso 1 1 calc R . .
C22 C 0.4903(2) -0.1638(6) 0.9707(4) 0.067(2) Uani 1 1 d . . .
H22 H 0.5060 -0.2019 1.0138 0.080 Uiso 1 1 calc R . .
C23 C 0.36094(18) 0.1208(4) 0.7065(2) 0.0343(10) Uani 1 1 d . . .
H23A H 0.3294 0.1504 0.7020 0.041 Uiso 1 1 calc R . .
H23B H 0.3854 0.1729 0.7182 0.041 Uiso 1 1 calc R . .
C24 C 0.37340(17) 0.0444(4) 0.7694(3) 0.0347(10) Uani 1 1 d . . .
H24A H 0.3679 0.0711 0.8155 0.042 Uiso 1 1 calc R . .
H24B H 0.3529 -0.0138 0.7532 0.042 Uiso 1 1 calc R . .
C25 C 0.30777(16) 0.6369(3) 0.7504(2) 0.0295(9) Uani 1 1 d . . .
C26 C 0.3573(2) 0.6495(4) 0.7827(4) 0.0562(16) Uani 1 1 d . . .
H26 H 0.3709 0.7127 0.7874 0.067 Uiso 1 1 calc R . .
C27 C 0.3868(3) 0.5672(6) 0.8082(5) 0.086(3) Uani 1 1 d . . .
H27 H 0.4204 0.5757 0.8292 0.104 Uiso 1 1 calc R . .
C28 C 0.3670(3) 0.4718(5) 0.8030(5) 0.071(2) Uani 1 1 d . . .
C29 C 0.3176(2) 0.4611(4) 0.7712(3) 0.0480(13) Uani 1 1 d . . .
H29 H 0.3036 0.3981 0.7669 0.058 Uiso 1 1 calc R . .
C30 C 0.2882(2) 0.5428(3) 0.7455(3) 0.0378(11) Uani 1 1 d . . .
H30 H 0.2546 0.5342 0.7244 0.045 Uiso 1 1 calc R . .
C31 C 0.3998(3) 0.3817(6) 0.8315(7) 0.115(4) Uani 1 1 d . . .
H31A H 0.3799 0.3254 0.8345 0.173 Uiso 1 1 calc R . .
H31B H 0.4222 0.3954 0.8817 0.173 Uiso 1 1 calc R . .
H31C H 0.4178 0.3676 0.7962 0.173 Uiso 1 1 calc R . .
C32 C 0.5350(8) 0.4611(18) 0.8466(18) 0.116(7) Uani 0.50 1 d P . 1
C33 C 0.5463(7) 0.3663(16) 0.8770(15) 0.110(6) Uani 0.50 1 d P . 1
H33 H 0.5661 0.3614 0.9324 0.132 Uiso 0.50 1 d PR . 1
C34 C 0.5298(7) 0.2836(16) 0.8306(14) 0.096(6) Uani 0.50 1 d P . 1
H34 H 0.5406 0.2197 0.8554 0.115 Uiso 0.50 1 d PR . 1
C35 C 0.5000 0.2957(9) 0.7500 0.088(4) Uani 1 2 d S . 1
C36 C 0.4906(11) 0.3905(16) 0.7233(14) 0.108(9) Uani 0.50 1 d P . 1
H36 H 0.4734 0.3971 0.6714 0.129 Uiso 0.50 1 d PR . 1
C37 C 0.507(2) 0.4733(17) 0.770(3) 0.117(15) Uani 0.50 1 d P . 1
H37 H 0.5000 0.5374 0.7500 0.141 Uiso 1 2 d SR . 1
C38 C 0.5520(12) 0.554(3) 0.894(2) 0.151(11) Uani 0.50 1 d P A 1
H38A H 0.5706 0.5355 0.9460 0.226 Uiso 0.50 1 calc PR A 1
H38B H 0.5241 0.5923 0.8955 0.226 Uiso 0.50 1 calc PR A 1
H38C H 0.5721 0.5926 0.8717 0.226 Uiso 0.50 1 calc PR A 1
C39 C 0.4855(6) 0.2044(13) 0.7034(11) 0.085(5) Uani 0.50 1 d P . 1
H39A H 0.4661 0.2229 0.6521 0.128 Uiso 0.50 1 d PR . 1
H39B H 0.5140 0.1690 0.7012 0.128 Uiso 0.50 1 d PR . 1
H39C H 0.4665 0.1626 0.7259 0.128 Uiso 0.50 1 d PR . 1
C32' C 0.5479(11) 0.529(2) 0.952(2) 0.124(9) Uani 0.50 1 d P . 2
C33' C 0.5128(10) 0.604(2) 0.9358(19) 0.130(9) Uani 0.50 1 d P . 2
H33' H 0.5188 0.6652 0.9134 0.156 Uiso 0.50 1 d PR . 2
C34' C 0.4690(11) 0.590(2) 0.9519(19) 0.127(8) Uani 0.50 1 d P . 2
H34' H 0.4448 0.6411 0.9406 0.152 Uiso 0.50 1 d PR . 2
C35' C 0.4604(11) 0.501(3) 0.984(2) 0.132(10) Uani 0.50 1 d P . 2
C36' C 0.4955(12) 0.426(2) 1.001(2) 0.139(10) Uani 0.50 1 d P . 2
H36' H 0.4896 0.3647 1.0230 0.166 Uiso 0.50 1 d PR . 2
C37' C 0.5393(12) 0.440(3) 0.985(2) 0.132(11) Uani 0.50 1 d P . 2
H37' H 0.5636 0.3887 0.9959 0.159 Uiso 0.50 1 d PR . 2
C38' C 0.5949(10) 0.547(2) 0.934(2) 0.136(9) Uani 0.50 1 d P . 2
H38D H 0.5943 0.6116 0.9121 0.204 Uiso 0.50 1 d PR . 2
H38E H 0.6220 0.5420 0.9806 0.204 Uiso 0.50 1 d PR . 2
H38F H 0.5983 0.4975 0.8980 0.204 Uiso 0.50 1 d PR . 2
C39' C 0.4128(11) 0.486(2) 1.0015(18) 0.141(9) Uani 0.50 1 d P . 2
H39D H 0.3927 0.5444 0.9869 0.212 Uiso 0.50 1 d PR . 2
H39E H 0.3958 0.4299 0.9732 0.212 Uiso 0.50 1 d PR . 2
H39F H 0.4197 0.4745 1.0558 0.212 Uiso 0.50 1 d PR . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.281(3) 7_566 ?
Cd1 O3 2.281(3) . ?
Cd1 N1 2.322(3) . ?
Cd1 N1 2.322(3) 7_566 ?
Cd1 N2 2.331(3) 8_455 ?
Cd1 N2 2.331(3) 2_666 ?
N1 C5 1.324(5) . ?
N1 C1 1.329(6) . ?
N2 C16 1.343(6) . ?
N2 C12 1.345(5) . ?
N2 Cd1 2.331(3) 2_646 ?
O1 C8 1.372(5) . ?
O1 C23 1.433(5) . ?
O2 C19 1.372(5) . ?
O2 C24 1.430(5) . ?
O3 S1 1.477(3) . ?
O4 S1 1.437(4) . ?
O5 S1 1.439(3) . ?
S1 C25 1.772(4) . ?
C1 C2 1.387(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(6) . ?
C3 C6 1.477(6) . ?
C4 C5 1.381(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C11 1.398(6) . ?
C6 C7 1.399(6) . ?
C7 C8 1.374(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(6) . ?
C9 C10 1.385(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.371(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.406(6) . ?
C14 C17 1.487(7) . ?
C15 C16 1.370(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.386(6) . ?
C17 C22 1.386(8) . ?
C18 C19 1.397(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(8) . ?
C20 C21 1.383(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.497(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.371(7) . ?
C25 C30 1.378(6) . ?
C26 C27 1.386(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.395(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(9) . ?
C28 C31 1.524(9) . ?
C29 C30 1.377(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C37 1.39(5) . ?
C32 C33 1.39(3) . ?
C32 C38 1.51(4) . ?
C32 C36 1.58(3) 2_656 ?
C33 C34 1.39(3) . ?
C33 C36 1.84(3) 2_656 ?
C33 H33 0.9957 . ?
C34 C39 1.24(3) 2_656 ?
C34 C35 1.46(2) . ?
C34 C36 1.74(3) 2_656 ?
C34 H34 0.9770 . ?
C35 C36 1.36(2) . ?
C35 C36 1.36(2) 2_656 ?
C35 C34 1.46(2) 2_656 ?
C35 C39 1.48(2) . ?
C35 C39 1.48(2) 2_656 ?
C36 C36 0.95(5) 2_656 ?
C36 C37 1.12(3) 2_656 ?
C36 C37 1.39(3) . ?
C36 C32 1.58(3) 2_656 ?
C36 C34 1.74(3) 2_656 ?
C36 C33 1.84(3) 2_656 ?
C36 H36 0.9257 . ?
C37 C37 0.71(7) 2_656 ?
C37 C36 1.12(3) 2_656 ?
C37 H37 0.9337 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C34 1.24(3) 2_656 ?
C39 C39 1.64(4) 2_656 ?
C39 H39A 0.9601 . ?
C39 H39B 0.9602 . ?
C39 H39C 0.9599 . ?
C32' C39' 1.20(4) 5_667 ?
C32' C35' 1.32(5) 5_667 ?
C32' C33' 1.39(4) . ?
C32' C37' 1.39(5) . ?
C32' C38' 1.50(5) . ?
C32' C36' 1.82(6) 5_667 ?
C33' C36' 1.32(4) 5_667 ?
C33' C34' 1.39(4) . ?
C33' C35' 2.00(5) 5_667 ?
C33' H33' 0.9600 . ?
C34' C36' 1.13(3) 5_667 ?
C34' C37' 1.32(4) 5_667 ?
C34' C35' 1.39(5) . ?
C34' H34' 0.9600 . ?
C35' C37' 0.97(4) 5_667 ?
C35' C32' 1.32(5) 5_667 ?
C35' C36' 1.39(4) . ?
C35' C39' 1.51(5) . ?
C35' C36' 1.56(5) 5_667 ?
C35' C33' 2.00(5) 5_667 ?
C36' C34' 1.13(3) 5_667 ?
C36' C33' 1.32(4) 5_667 ?
C36' C37' 1.39(5) . ?
C36' C35' 1.56(5) 5_667 ?
C36' C32' 1.82(6) 5_667 ?
C36' C36' 2.01(6) 5_667 ?
C36' H36' 0.9600 . ?
C37' C35' 0.97(4) 5_667 ?
C37' C34' 1.32(4) 5_667 ?
C37' C39' 1.65(4) 5_667 ?
C37' H37' 0.9600 . ?
C38' C39' 1.33(4) 5_667 ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39' C32' 1.20(4) 5_667 ?
C39' C38' 1.33(4) 5_667 ?
C39' C37' 1.65(4) 5_667 ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9599 . ?

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
O3 Cd1 O3 180.000(1) 7_566 . ?
O3 Cd1 N1 90.15(11) 7_566 . ?
O3 Cd1 N1 89.85(11) . . ?
O3 Cd1 N1 89.85(11) 7_566 7_566 ?
O3 Cd1 N1 90.15(11) . 7_566 ?
N1 Cd1 N1 180.000(1) . 7_566 ?
O3 Cd1 N2 90.95(12) 7_566 8_455 ?
O3 Cd1 N2 89.05(12) . 8_455 ?
N1 Cd1 N2 91.51(12) . 8_455 ?
N1 Cd1 N2 88.49(12) 7_566 8_455 ?
O3 Cd1 N2 89.05(12) 7_566 2_666 ?
O3 Cd1 N2 90.95(12) . 2_666 ?
N1 Cd1 N2 88.49(12) . 2_666 ?
N1 Cd1 N2 91.51(12) 7_566 2_666 ?
N2 Cd1 N2 180.00(6) 8_455 2_666 ?
C5 N1 C1 116.2(4) . . ?
C5 N1 Cd1 125.2(3) . . ?
C1 N1 Cd1 118.6(3) . . ?
C16 N2 C12 117.1(4) . . ?
C16 N2 Cd1 120.4(3) . 2_646 ?
C12 N2 Cd1 122.5(3) . 2_646 ?
C8 O1 C23 116.3(3) . . ?
C19 O2 C24 117.0(4) . . ?
S1 O3 Cd1 167.6(2) . . ?
O4 S1 O5 115.5(2) . . ?
O4 S1 O3 111.6(2) . . ?
O5 S1 O3 111.34(19) . . ?
O4 S1 C25 105.9(2) . . ?
O5 S1 C25 107.9(2) . . ?
O3 S1 C25 103.56(19) . . ?
N1 C1 C2 123.0(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 114.7(4) . . ?
C2 C3 C6 122.9(4) . . ?
C4 C3 C6 122.3(4) . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 124.0(4) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C11 C6 C7 118.1(4) . . ?
C11 C6 C3 121.4(4) . . ?
C7 C6 C3 120.4(4) . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O1 C8 C7 124.3(4) . . ?
O1 C8 C9 114.7(4) . . ?
C7 C8 C9 121.0(4) . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
N2 C12 C13 123.0(4) . . ?
N2 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 115.9(4) . . ?
C13 C14 C17 122.9(4) . . ?
C15 C14 C17 121.2(4) . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N2 C16 C15 123.2(4) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C18 C17 C22 119.3(5) . . ?
C18 C17 C14 120.0(4) . . ?
C22 C17 C14 120.8(4) . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
O2 C19 C20 123.7(4) . . ?
O2 C19 C18 115.8(4) . . ?
C20 C19 C18 120.5(4) . . ?
C19 C20 C21 119.0(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 120.3(5) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
O1 C23 C24 108.0(4) . . ?
O1 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O1 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
O2 C24 C23 108.2(4) . . ?
O2 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O2 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C26 C25 C30 119.3(5) . . ?
C26 C25 S1 120.7(4) . . ?
C30 C25 S1 119.9(4) . . ?
C25 C26 C27 119.4(6) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 121.3(6) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 118.3(6) . . ?
C29 C28 C31 120.8(7) . . ?
C27 C28 C31 121.0(7) . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 121.2(5) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 120(2) . . ?
C37 C32 C38 118(3) . . ?
C33 C32 C38 122(3) . . ?
C37 C32 C36 43.8(14) . 2_656 ?
C33 C32 C36 76.2(18) . 2_656 ?
C38 C32 C36 161(3) . 2_656 ?
C34 C33 C32 120(2) . . ?
C34 C33 C36 63.5(15) . 2_656 ?
C32 C33 C36 56.5(15) . 2_656 ?
C34 C33 H33 123.0 . . ?
C32 C33 H33 117.0 . . ?
C36 C33 H33 173.4 2_656 . ?
C39 C34 C33 173(2) 2_656 . ?
C39 C34 C35 65.8(15) 2_656 . ?
C33 C34 C35 120.3(19) . . ?
C39 C34 C36 115(2) 2_656 2_656 ?
C33 C34 C36 70.9(15) . 2_656 ?
C35 C34 C36 49.5(11) . 2_656 ?
C39 C34 H34 59.2 2_656 . ?
C33 C34 H34 115.1 . . ?
C35 C34 H34 124.6 . . ?
C36 C34 H34 173.7 2_656 . ?
C36 C35 C36 41(2) . 2_656 ?
C36 C35 C34 75.9(13) . 2_656 ?
C36 C35 C34 116.9(16) 2_656 2_656 ?
C36 C35 C34 116.9(16) . . ?
C36 C35 C34 75.9(13) 2_656 . ?
C34 C35 C34 167(2) 2_656 . ?
C36 C35 C39 125.8(13) . . ?
C36 C35 C39 166.6(14) 2_656 . ?
C34 C35 C39 50.0(10) 2_656 . ?
C34 C35 C39 117.2(15) . . ?
C36 C35 C39 166.6(14) . 2_656 ?
C36 C35 C39 125.8(13) 2_656 2_656 ?
C34 C35 C39 117.2(15) 2_656 2_656 ?
C34 C35 C39 50.0(10) . 2_656 ?
C39 C35 C39 67.6(16) . 2_656 ?
C36 C36 C37 84(2) 2_656 2_656 ?
C36 C36 C35 69.5(11) 2_656 . ?
C37 C36 C35 153(3) 2_656 . ?
C36 C36 C37 53.2(16) 2_656 . ?
C37 C36 C37 31(3) 2_656 . ?
C35 C36 C37 123(2) . . ?
C36 C36 C32 142.9(15) 2_656 2_656 ?
C37 C36 C32 59(2) 2_656 2_656 ?
C35 C36 C32 148(2) . 2_656 ?
C37 C36 C32 89.7(19) . 2_656 ?
C36 C36 C34 124.1(11) 2_656 2_656 ?
C37 C36 C34 152(3) 2_656 2_656 ?
C35 C36 C34 54.6(11) . 2_656 ?
C37 C36 C34 177(3) . 2_656 ?
C32 C36 C34 93.0(19) 2_656 2_656 ?
C36 C36 C33 169.7(13) 2_656 2_656 ?
C37 C36 C33 106(3) 2_656 2_656 ?
C35 C36 C33 100.2(16) . 2_656 ?
C37 C36 C33 137.0(19) . 2_656 ?
C32 C36 C33 47.3(13) 2_656 2_656 ?
C34 C36 C33 45.6(11) 2_656 2_656 ?
C36 C36 H36 174.2 2_656 . ?
C37 C36 H36 90.7 2_656 . ?
C35 C36 H36 116.0 . . ?
C37 C36 H36 121.2 . . ?
C32 C36 H36 31.7 2_656 . ?
C34 C36 H36 61.5 2_656 . ?
C33 C36 H36 16.1 2_656 . ?
C37 C37 C36 96(2) 2_656 2_656 ?
C37 C37 C32 173.2(19) 2_656 . ?
C36 C37 C32 77(2) 2_656 . ?
C37 C37 C36 53.2(16) 2_656 . ?
C36 C37 C36 43(2) 2_656 . ?
C32 C37 C36 120(2) . . ?
C37 C37 H37 67.7 2_656 . ?
C36 C37 H37 163.9 2_656 . ?
C32 C37 H37 119.1 . . ?
C36 C37 H37 120.9 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C38 H38D 134.2 . . ?
H38A C38 H38D 74.6 . . ?
H38B C38 H38D 111.6 . . ?
H38C C38 H38D 36.8 . . ?
C32 C38 H38F 74.7 . . ?
H38A C38 H38F 67.2 . . ?
H38B C38 H38F 175.6 . . ?
H38C C38 H38F 69.9 . . ?
H38D C38 H38F 65.1 . . ?
C34 C39 C35 64.3(14) 2_656 . ?
C34 C39 C39 120.1(15) 2_656 2_656 ?
C35 C39 C39 56.2(8) . 2_656 ?
C34 C39 H39A 44.3 2_656 . ?
C35 C39 H39A 108.6 . . ?
C39 C39 H39A 163.9 2_656 . ?
C34 C39 H39B 125.5 2_656 . ?
C35 C39 H39B 110.1 . . ?
C39 C39 H39B 82.9 2_656 . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 123.7 2_656 . ?
C35 C39 H39C 109.7 . . ?
C39 C39 H39C 74.5 2_656 . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39' C32' C35' 73(3) 5_667 5_667 ?
C39' C32' C33' 138(4) 5_667 . ?
C35' C32' C33' 95(4) 5_667 . ?
C39' C32' C37' 79(3) 5_667 . ?
C35' C32' C37' 42(2) 5_667 . ?
C33' C32' C37' 120(4) . . ?
C39' C32' C38' 58(2) 5_667 . ?
C35' C32' C38' 131(3) 5_667 . ?
C33' C32' C38' 119(3) . . ?
C37' C32' C38' 121(3) . . ?
C39' C32' C36' 111(4) 5_667 5_667 ?
C35' C32' C36' 49(2) 5_667 5_667 ?
C33' C32' C36' 46(2) . 5_667 ?
C37' C32' C36' 81(3) . 5_667 ?
C38' C32' C36' 147(3) . 5_667 ?
C36' C33' C32' 85(3) 5_667 . ?
C36' C33' C34' 49(2) 5_667 . ?
C32' C33' C34' 120(3) . . ?
C36' C33' C35' 44(2) 5_667 5_667 ?
C32' C33' C35' 41(2) . 5_667 ?
C34' C33' C35' 85(2) . 5_667 ?
C36' C33' H33' 137.9 5_667 . ?
C32' C33' H33' 120.0 . . ?
C34' C33' H33' 120.0 . . ?
C35' C33' H33' 146.7 5_667 . ?
C36' C34' C37' 69(3) 5_667 5_667 ?
C36' C34' C35' 76(3) 5_667 . ?
C37' C34' C35' 42(2) 5_667 . ?
C36' C34' C33' 62(3) 5_667 . ?
C37' C34' C33' 131(3) 5_667 . ?
C35' C34' C33' 120(3) . . ?
C36' C34' H34' 136.0 5_667 . ?
C37' C34' H34' 95.3 5_667 . ?
C35' C34' H34' 120.0 . . ?
C33' C34' H34' 120.0 . . ?
C37' C35' C32' 73(5) 5_667 5_667 ?
C37' C35' C36' 126(5) 5_667 . ?
C32' C35' C36' 85(3) 5_667 . ?
C37' C35' C34' 65(4) 5_667 . ?
C32' C35' C34' 138(4) 5_667 . ?
C36' C35' C34' 120(3) . . ?
C37' C35' C39' 80(4) 5_667 . ?
C32' C35' C39' 50(2) 5_667 . ?
C36' C35' C39' 120(4) . . ?
C34' C35' C39' 120(3) . . ?
C37' C35' C36' 61(3) 5_667 5_667 ?
C32' C35' C36' 113(3) 5_667 5_667 ?
C36' C35' C36' 86(3) . 5_667 ?
C34' C35' C36' 44.7(19) . 5_667 ?
C39' C35' C36' 142(4) . 5_667 ?
C37' C35' C33' 103(4) 5_667 5_667 ?
C32' C35' C33' 44(2) 5_667 5_667 ?
C36' C35' C33' 41(2) . 5_667 ?
C34' C35' C33' 147(3) . 5_667 ?
C39' C35' C33' 86(3) . 5_667 ?
C36' C35' C33' 102(2) 5_667 5_667 ?
C34' C36' C33' 69(3) 5_667 5_667 ?
C34' C36' C35' 136(4) 5_667 . ?
C33' C36' C35' 95(3) 5_667 . ?
C34' C36' C37' 62(3) 5_667 . ?
C33' C36' C37' 131(4) 5_667 . ?
C35' C36' C37' 120(4) . . ?
C34' C36' C35' 60(3) 5_667 5_667 ?
C33' C36' C35' 113(3) 5_667 5_667 ?
C35' C36' C35' 94(3) . 5_667 ?
C37' C36' C35' 38.0(18) . 5_667 ?
C34' C36' C32' 107(4) 5_667 5_667 ?
C33' C36' C32' 49(2) 5_667 5_667 ?
C35' C36' C32' 46(2) . 5_667 ?
C37' C36' C32' 148(3) . 5_667 ?
C35' C36' C32' 110(3) 5_667 5_667 ?
C34' C36' C36' 96(3) 5_667 5_667 ?
C33' C36' C36' 112(3) 5_667 5_667 ?
C35' C36' C36' 51(2) . 5_667 ?
C37' C36' C36' 75(3) . 5_667 ?
C35' C36' C36' 43.6(17) 5_667 5_667 ?
C32' C36' C36' 78(2) 5_667 5_667 ?
C34' C36' H36' 75.6 5_667 . ?
C33' C36' H36' 42.1 5_667 . ?
C35' C36' H36' 120.0 . . ?
C37' C36' H36' 120.0 . . ?
C35' C36' H36' 135.3 5_667 . ?
C32' C36' H36' 81.1 5_667 . ?
C36' C36' H36' 154.0 5_667 . ?
C35' C37' C34' 73(4) 5_667 5_667 ?
C35' C37' C36' 81(4) 5_667 . ?
C34' C37' C36' 49(2) 5_667 . ?
C35' C37' C32' 65(4) 5_667 . ?
C34' C37' C32' 138(4) 5_667 . ?
C36' C37' C32' 120(3) . . ?
C35' C37' C39' 64(3) 5_667 5_667 ?
C34' C37' C39' 115(3) 5_667 5_667 ?
C36' C37' C39' 145(3) . 5_667 ?
C32' C37' C39' 45.5(19) . 5_667 ?
C35' C37' H37' 126.1 5_667 . ?
C34' C37' H37' 84.7 5_667 . ?
C36' C37' H37' 120.0 . . ?
C32' C37' H37' 120.0 . . ?
C39' C37' H37' 83.4 5_667 . ?
C39' C38' C32' 50(2) 5_667 . ?
C39' C38' H38D 133.1 5_667 . ?
C32' C38' H38D 109.5 . . ?
C39' C38' H38E 60.8 5_667 . ?
C32' C38' H38E 109.7 . . ?
H38D C38' H38E 109.5 . . ?
C39' C38' H38F 117.0 5_667 . ?
C32' C38' H38F 109.2 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C32' C39' C38' 72(3) 5_667 5_667 ?
C32' C39' C35' 57(3) 5_667 . ?
C38' C39' C35' 129(3) 5_667 . ?
C32' C39' C37' 56(3) 5_667 5_667 ?
C38' C39' C37' 115(3) 5_667 5_667 ?
C35' C39' C37' 35.6(16) . 5_667 ?
C32' C39' H39D 133.5 5_667 . ?
C38' C39' H39D 105.4 5_667 . ?
C35' C39' H39D 110.0 . . ?
C37' C39' H39D 87.3 5_667 . ?
C32' C39' H39E 117.0 5_667 . ?
C38' C39' H39E 90.9 5_667 . ?
C35' C39' H39E 109.6 . . ?
C37' C39' H39E 144.8 5_667 . ?
H39D C39' H39E 109.5 . . ?
C32' C39' H39F 52.9 5_667 . ?
C38' C39' H39F 22.7 5_667 . ?
C35' C39' H39F 108.8 . . ?
C37' C39' H39F 92.4 5_667 . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?

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
O3 Cd1 N1 C5 -24.0(4) 7_566 . . . ?
O3 Cd1 N1 C5 156.0(4) . . . . ?
N1 Cd1 N1 C5 -138(100) 7_566 . . . ?
N2 Cd1 N1 C5 67.0(4) 8_455 . . . ?
N2 Cd1 N1 C5 -113.0(4) 2_666 . . . ?
O3 Cd1 N1 C1 157.8(4) 7_566 . . . ?
O3 Cd1 N1 C1 -22.2(4) . . . . ?
N1 Cd1 N1 C1 44(100) 7_566 . . . ?
N2 Cd1 N1 C1 -111.2(4) 8_455 . . . ?
N2 Cd1 N1 C1 68.8(4) 2_666 . . . ?
O3 Cd1 O3 S1 7(100) 7_566 . . . ?
N1 Cd1 O3 S1 144.0(10) . . . . ?
N1 Cd1 O3 S1 -36.0(10) 7_566 . . . ?
N2 Cd1 O3 S1 -124.5(10) 8_455 . . . ?
N2 Cd1 O3 S1 55.5(10) 2_666 . . . ?
Cd1 O3 S1 O4 119.6(10) . . . . ?
Cd1 O3 S1 O5 -11.1(11) . . . . ?
Cd1 O3 S1 C25 -126.9(10) . . . . ?
C5 N1 C1 C2 -3.8(9) . . . . ?
Cd1 N1 C1 C2 174.6(5) . . . . ?
N1 C1 C2 C3 0.2(11) . . . . ?
C1 C2 C3 C4 3.4(9) . . . . ?
C1 C2 C3 C6 -178.6(6) . . . . ?
C2 C3 C4 C5 -3.4(7) . . . . ?
C6 C3 C4 C5 178.6(4) . . . . ?
C1 N1 C5 C4 3.7(7) . . . . ?
Cd1 N1 C5 C4 -174.5(4) . . . . ?
C3 C4 C5 N1 -0.1(8) . . . . ?
C2 C3 C6 C11 -174.7(5) . . . . ?
C4 C3 C6 C11 3.2(7) . . . . ?
C2 C3 C6 C7 8.3(7) . . . . ?
C4 C3 C6 C7 -173.9(4) . . . . ?
C11 C6 C7 C8 1.4(7) . . . . ?
C3 C6 C7 C8 178.6(4) . . . . ?
C23 O1 C8 C7 10.6(6) . . . . ?
C23 O1 C8 C9 -166.9(4) . . . . ?
C6 C7 C8 O1 -177.3(4) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
O1 C8 C9 C10 176.3(4) . . . . ?
C7 C8 C9 C10 -1.2(7) . . . . ?
C8 C9 C10 C11 1.0(7) . . . . ?
C9 C10 C11 C6 0.5(8) . . . . ?
C7 C6 C11 C10 -1.7(7) . . . . ?
C3 C6 C11 C10 -178.8(4) . . . . ?
C16 N2 C12 C13 -1.0(6) . . . . ?
Cd1 N2 C12 C13 179.1(3) 2_646 . . . ?
N2 C12 C13 C14 0.3(7) . . . . ?
C12 C13 C14 C15 1.1(7) . . . . ?
C12 C13 C14 C17 -178.3(5) . . . . ?
C13 C14 C15 C16 -1.8(7) . . . . ?
C17 C14 C15 C16 177.7(5) . . . . ?
C12 N2 C16 C15 0.3(7) . . . . ?
Cd1 N2 C16 C15 -179.8(4) 2_646 . . . ?
C14 C15 C16 N2 1.1(8) . . . . ?
C13 C14 C17 C18 -26.0(8) . . . . ?
C15 C14 C17 C18 154.6(5) . . . . ?
C13 C14 C17 C22 152.9(6) . . . . ?
C15 C14 C17 C22 -26.6(9) . . . . ?
C22 C17 C18 C19 -2.0(9) . . . . ?
C14 C17 C18 C19 176.8(5) . . . . ?
C24 O2 C19 C20 2.6(8) . . . . ?
C24 O2 C19 C18 -176.1(4) . . . . ?
C17 C18 C19 O2 178.8(5) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
O2 C19 C20 C21 -178.2(7) . . . . ?
C18 C19 C20 C21 0.5(10) . . . . ?
C19 C20 C21 C22 1.0(13) . . . . ?
C20 C21 C22 C17 -3.0(13) . . . . ?
C18 C17 C22 C21 3.5(11) . . . . ?
C14 C17 C22 C21 -175.3(7) . . . . ?
C8 O1 C23 C24 169.6(4) . . . . ?
C19 O2 C24 C23 174.2(4) . . . . ?
O1 C23 C24 O2 71.8(5) . . . . ?
O4 S1 C25 C26 -140.2(5) . . . . ?
O5 S1 C25 C26 -15.9(5) . . . . ?
O3 S1 C25 C26 102.2(5) . . . . ?
O4 S1 C25 C30 41.9(4) . . . . ?
O5 S1 C25 C30 166.1(3) . . . . ?
O3 S1 C25 C30 -75.7(4) . . . . ?
C30 C25 C26 C27 1.4(9) . . . . ?
S1 C25 C26 C27 -176.6(6) . . . . ?
C25 C26 C27 C28 -1.2(12) . . . . ?
C26 C27 C28 C29 0.7(13) . . . . ?
C26 C27 C28 C31 -179.8(9) . . . . ?
C27 C28 C29 C30 -0.4(11) . . . . ?
C31 C28 C29 C30 -179.9(7) . . . . ?
C28 C29 C30 C25 0.6(8) . . . . ?
C26 C25 C30 C29 -1.1(7) . . . . ?
S1 C25 C30 C29 176.9(4) . . . . ?
C37 C32 C33 C34 0(5) . . . . ?
C38 C32 C33 C34 -180(2) . . . . ?
C36 C32 C33 C34 1(2) 2_656 . . . ?
C37 C32 C33 C36 -1(4) . . . 2_656 ?
C38 C32 C33 C36 180(3) . . . 2_656 ?
C32 C33 C34 C39 -145(15) . . . 2_656 ?
C36 C33 C34 C39 -145(15) 2_656 . . 2_656 ?
C32 C33 C34 C35 -1(3) . . . . ?
C36 C33 C34 C35 -0.2(17) 2_656 . . . ?
C32 C33 C34 C36 -1(2) . . . 2_656 ?
C39 C34 C35 C36 176.8(18) 2_656 . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C36 C34 C35 C36 1(3) 2_656 . . . ?
C39 C34 C35 C36 175.6(18) 2_656 . . 2_656 ?
C33 C34 C35 C36 0(2) . . . 2_656 ?
C39 C34 C35 C34 -3.8(10) 2_656 . . 2_656 ?
C33 C34 C35 C34 -179(100) . . . 2_656 ?
C36 C34 C35 C34 -179.4(15) 2_656 . . 2_656 ?
C39 C34 C35 C39 -7.1(18) 2_656 . . . ?
C33 C34 C35 C39 177.6(15) . . . . ?
C36 C34 C35 C39 177.3(16) 2_656 . . . ?
C33 C34 C35 C39 -175(2) . . . 2_656 ?
C36 C34 C35 C39 -175.6(18) 2_656 . . 2_656 ?
C34 C35 C36 C36 178(4) 2_656 . . 2_656 ?
C34 C35 C36 C36 -2(5) . . . 2_656 ?
C39 C35 C36 C36 -178(3) . . . 2_656 ?
C39 C35 C36 C36 9(10) 2_656 . . 2_656 ?
C36 C35 C36 C37 -1(10) 2_656 . . 2_656 ?
C34 C35 C36 C37 178(12) 2_656 . . 2_656 ?
C34 C35 C36 C37 -2(13) . . . 2_656 ?
C39 C35 C36 C37 -178(12) . . . 2_656 ?
C39 C35 C36 C37 8(16) 2_656 . . 2_656 ?
C36 C35 C36 C37 0(5) 2_656 . . . ?
C34 C35 C36 C37 179(5) 2_656 . . . ?
C34 C35 C36 C37 -2(5) . . . . ?
C39 C35 C36 C37 -177(5) . . . . ?
C39 C35 C36 C37 9(10) 2_656 . . . ?
C36 C35 C36 C32 -178(8) 2_656 . . 2_656 ?
C34 C35 C36 C32 0(5) 2_656 . . 2_656 ?
C34 C35 C36 C32 -180(4) . . . 2_656 ?
C39 C35 C36 C32 4(6) . . . 2_656 ?
C39 C35 C36 C32 -169(4) 2_656 . . 2_656 ?
C36 C35 C36 C34 -178(4) 2_656 . . 2_656 ?
C34 C35 C36 C34 179.9(4) . . . 2_656 ?
C39 C35 C36 C34 4.1(17) . . . 2_656 ?
C39 C35 C36 C34 -170(6) 2_656 . . 2_656 ?
C36 C35 C36 C33 -179(5) 2_656 . . 2_656 ?
C34 C35 C36 C33 -0.2(14) 2_656 . . 2_656 ?
C34 C35 C36 C33 179.7(12) . . . 2_656 ?
C39 C35 C36 C33 4(3) . . . 2_656 ?
C39 C35 C36 C33 -170(5) 2_656 . . 2_656 ?
C33 C32 C37 C37 -1(100) . . . 2_656 ?
C38 C32 C37 C37 179(100) . . . 2_656 ?
C36 C32 C37 C37 -2(100) 2_656 . . 2_656 ?
C33 C32 C37 C36 1(6) . . . 2_656 ?
C38 C32 C37 C36 -179(4) . . . 2_656 ?
C33 C32 C37 C36 0(8) . . . . ?
C38 C32 C37 C36 180(5) . . . . ?
C36 C32 C37 C36 -1(4) 2_656 . . . ?
C36 C36 C37 C37 -179(19) 2_656 . . 2_656 ?
C35 C36 C37 C37 -179(13) . . . 2_656 ?
C32 C36 C37 C37 0(15) 2_656 . . 2_656 ?
C34 C36 C37 C37 -156(67) 2_656 . . 2_656 ?
C33 C36 C37 C37 -1(19) 2_656 . . 2_656 ?
C37 C36 C37 C36 179(19) 2_656 . . 2_656 ?
C35 C36 C37 C36 0(5) . . . 2_656 ?
C32 C36 C37 C36 179(6) 2_656 . . 2_656 ?
C34 C36 C37 C36 23(77) 2_656 . . 2_656 ?
C33 C36 C37 C36 178(7) 2_656 . . 2_656 ?
C36 C36 C37 C32 1(6) 2_656 . . . ?
C37 C36 C37 C32 -180(21) 2_656 . . . ?
C35 C36 C37 C32 1(9) . . . . ?
C32 C36 C37 C32 180(6) 2_656 . . . ?
C34 C36 C37 C32 24(82) 2_656 . . . ?
C33 C36 C37 C32 179(3) 2_656 . . . ?
C36 C35 C39 C34 -5(2) . . . 2_656 ?
C36 C35 C39 C34 -12(7) 2_656 . . 2_656 ?
C34 C35 C39 C34 179.0(3) . . . 2_656 ?
C39 C35 C39 C34 173.2(17) 2_656 . . 2_656 ?
C36 C35 C39 C39 -178.4(18) . . . 2_656 ?
C36 C35 C39 C39 174(6) 2_656 . . 2_656 ?
C34 C35 C39 C39 -173.2(17) 2_656 . . 2_656 ?
C34 C35 C39 C39 5.9(15) . . . 2_656 ?
C39' C32' C33' C36' -71(7) 5_667 . . 5_667 ?
C35' C32' C33' C36' 0(3) 5_667 . . 5_667 ?
C37' C32' C33' C36' 36(4) . . . 5_667 ?
C38' C32' C33' C36' -144(4) . . . 5_667 ?
C39' C32' C33' C34' -107(6) 5_667 . . . ?
C35' C32' C33' C34' -36(4) 5_667 . . . ?
C37' C32' C33' C34' 0(6) . . . . ?
C38' C32' C33' C34' -180(3) . . . . ?
C36' C32' C33' C34' -36(3) 5_667 . . . ?
C39' C32' C33' C35' -71(7) 5_667 . . 5_667 ?
C37' C32' C33' C35' 36(3) . . . 5_667 ?
C38' C32' C33' C35' -144(5) . . . 5_667 ?
C36' C32' C33' C35' 0(3) 5_667 . . 5_667 ?
C32' C33' C34' C36' 51(4) . . . 5_667 ?
C35' C33' C34' C36' 28(2) 5_667 . . 5_667 ?
C36' C33' C34' C37' 0(4) 5_667 . . 5_667 ?
C32' C33' C34' C37' 51(5) . . . 5_667 ?
C35' C33' C34' C37' 28(5) 5_667 . . 5_667 ?
C36' C33' C34' C35' -51(4) 5_667 . . . ?
C32' C33' C34' C35' 0(5) . . . . ?
C35' C33' C34' C35' -23(4) 5_667 . . . ?
C36' C34' C35' C37' 74(4) 5_667 . . 5_667 ?
C33' C34' C35' C37' 119(4) . . . 5_667 ?
C36' C34' C35' C32' 74(5) 5_667 . . 5_667 ?
C37' C34' C35' C32' 0(4) 5_667 . . 5_667 ?
C33' C34' C35' C32' 119(5) . . . 5_667 ?
C36' C34' C35' C36' -45(5) 5_667 . . . ?
C37' C34' C35' C36' -119(5) 5_667 . . . ?
C33' C34' C35' C36' 0(6) . . . . ?
C36' C34' C35' C39' 135(4) 5_667 . . . ?
C37' C34' C35' C39' 61(4) 5_667 . . . ?
C33' C34' C35' C39' -180(3) . . . . ?
C37' C34' C35' C36' -74(4) 5_667 . . 5_667 ?
C33' C34' C35' C36' 45(3) . . . 5_667 ?
C36' C34' C35' C33' 0(7) 5_667 . . 5_667 ?
C37' C34' C35' C33' -74(7) 5_667 . . 5_667 ?
C33' C34' C35' C33' 45(8) . . . 5_667 ?
C37' C35' C36' C34' 0(11) 5_667 . . 5_667 ?
C32' C35' C36' C34' -65(6) 5_667 . . 5_667 ?
C34' C35' C36' C34' 79(8) . . . 5_667 ?
C39' C35' C36' C34' -101(6) . . . 5_667 ?
C36' C35' C36' C34' 49(6) 5_667 . . 5_667 ?
C33' C35' C36' C34' -65(6) 5_667 . . 5_667 ?
C37' C35' C36' C33' 65(7) 5_667 . . 5_667 ?
C32' C35' C36' C33' 0(3) 5_667 . . 5_667 ?
C34' C35' C36' C33' 144(4) . . . 5_667 ?
C39' C35' C36' C33' -36(4) . . . 5_667 ?
C36' C35' C36' C33' 114(3) 5_667 . . 5_667 ?
C37' C35' C36' C37' -79(8) 5_667 . . . ?
C32' C35' C36' C37' -144(4) 5_667 . . . ?
C34' C35' C36' C37' 0(6) . . . . ?
C39' C35' C36' C37' 180(3) . . . . ?
C36' C35' C36' C37' -30(3) 5_667 . . . ?
C33' C35' C36' C37' -144(5) 5_667 . . . ?
C37' C35' C36' C35' -49(6) 5_667 . . 5_667 ?
C32' C35' C36' C35' -114(3) 5_667 . . 5_667 ?
C34' C35' C36' C35' 30(3) . . . 5_667 ?
C39' C35' C36' C35' -150(4) . . . 5_667 ?
C36' C35' C36' C35' 0.000(1) 5_667 . . 5_667 ?
C33' C35' C36' C35' -114(3) 5_667 . . 5_667 ?
C37' C35' C36' C32' 65(6) 5_667 . . 5_667 ?
C34' C35' C36' C32' 144(5) . . . 5_667 ?
C39' C35' C36' C32' -36(3) . . . 5_667 ?
C36' C35' C36' C32' 114(3) 5_667 . . 5_667 ?
C33' C35' C36' C32' 0(3) 5_667 . . 5_667 ?
C37' C35' C36' C36' -49(6) 5_667 . . 5_667 ?
C32' C35' C36' C36' -114(3) 5_667 . . 5_667 ?
C34' C35' C36' C36' 30(3) . . . 5_667 ?
C39' C35' C36' C36' -150(4) . . . 5_667 ?
C33' C35' C36' C36' -114(3) 5_667 . . 5_667 ?
C34' C36' C37' C35' -76(4) 5_667 . . 5_667 ?
C33' C36' C37' C35' -76(5) 5_667 . . 5_667 ?
C35' C36' C37' C35' 54(6) . . . 5_667 ?
C32' C36' C37' C35' 0(8) 5_667 . . 5_667 ?
C36' C36' C37' C35' 30(4) 5_667 . . 5_667 ?
C33' C36' C37' C34' 0(4) 5_667 . . 5_667 ?
C35' C36' C37' C34' 129(5) . . . 5_667 ?
C35' C36' C37' C34' 76(4) 5_667 . . 5_667 ?
C32' C36' C37' C34' 76(6) 5_667 . . 5_667 ?
C36' C36' C37' C34' 106(3) 5_667 . . 5_667 ?
C34' C36' C37' C32' -129(5) 5_667 . . . ?
C33' C36' C37' C32' -129(4) 5_667 . . . ?
C35' C36' C37' C32' 0(6) . . . . ?
C35' C36' C37' C32' -54(4) 5_667 . . . ?
C32' C36' C37' C32' -54(9) 5_667 . . . ?
C36' C36' C37' C32' -24(4) 5_667 . . . ?
C34' C36' C37' C39' -75(6) 5_667 . . 5_667 ?
C33' C36' C37' C39' -75(7) 5_667 . . 5_667 ?
C35' C36' C37' C39' 54(8) . . . 5_667 ?
C35' C36' C37' C39' 1(4) 5_667 . . 5_667 ?
C32' C36' C37' C39' 1(11) 5_667 . . 5_667 ?
C36' C36' C37' C39' 31(6) 5_667 . . 5_667 ?
C39' C32' C37' C35' 78(4) 5_667 . . 5_667 ?
C33' C32' C37' C35' -61(5) . . . 5_667 ?
C38' C32' C37' C35' 119(5) . . . 5_667 ?
C36' C32' C37' C35' -36(3) 5_667 . . 5_667 ?
C39' C32' C37' C34' 78(5) 5_667 . . 5_667 ?
C35' C32' C37' C34' 0(4) 5_667 . . 5_667 ?
C33' C32' C37' C34' -61(6) . . . 5_667 ?
C38' C32' C37' C34' 119(5) . . . 5_667 ?
C36' C32' C37' C34' -36(5) 5_667 . . 5_667 ?
C39' C32' C37' C36' 139(4) 5_667 . . . ?
C35' C32' C37' C36' 61(4) 5_667 . . . ?
C33' C32' C37' C36' 0(6) . . . . ?
C38' C32' C37' C36' 180(3) . . . . ?
C36' C32' C37' C36' 25(4) 5_667 . . . ?
C35' C32' C37' C39' -78(4) 5_667 . . 5_667 ?
C33' C32' C37' C39' -139(5) . . . 5_667 ?
C38' C32' C37' C39' 41(3) . . . 5_667 ?
C36' C32' C37' C39' -114(3) 5_667 . . 5_667 ?
C35' C32' C38' C39' 2(4) 5_667 . . 5_667 ?
C33' C32' C38' C39' 130(4) . . . 5_667 ?
C37' C32' C38' C39' -50(4) . . . 5_667 ?
C36' C32' C38' C39' 78(6) 5_667 . . 5_667 ?
C37' C35' C39' C32' -76(4) 5_667 . . 5_667 ?
C36' C35' C39' C32' 50(4) . . . 5_667 ?
C34' C35' C39' C32' -130(5) . . . 5_667 ?
C36' C35' C39' C32' -77(5) 5_667 . . 5_667 ?
C33' C35' C39' C32' 28(2) 5_667 . . 5_667 ?
C37' C35' C39' C38' -78(5) 5_667 . . 5_667 ?
C32' C35' C39' C38' -2(4) 5_667 . . 5_667 ?
C36' C35' C39' C38' 48(6) . . . 5_667 ?
C34' C35' C39' C38' -132(4) . . . 5_667 ?
C36' C35' C39' C38' -78(6) 5_667 . . 5_667 ?
C33' C35' C39' C38' 26(4) 5_667 . . 5_667 ?
C32' C35' C39' C37' 76(4) 5_667 . . 5_667 ?
C36' C35' C39' C37' 126(6) . . . 5_667 ?
C34' C35' C39' C37' -54(4) . . . 5_667 ?
C36' C35' C39' C37' -1(4) 5_667 . . 5_667 ?
C33' C35' C39' C37' 104(4) 5_667 . . 5_667 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        66.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.110
