# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 1029893'
_audit_update_record             
;
2014-12-25 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Cd8S(SPh)14(DMF)3 cluster'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H91 Cd8 N3 O3 S15'
_chemical_formula_weight         2678.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   13.9033(3)
_cell_length_b                   18.5803(3)
_cell_length_c                   21.1933(4)
_cell_angle_alpha                94.8390(10)
_cell_angle_beta                 96.9180(10)
_cell_angle_gamma                105.8390(10)
_cell_volume                     5189.06(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.95

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2636
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6205
_exptl_absorpt_correction_T_max  0.7199
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96974
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.52
_reflns_number_total             23752
_reflns_number_gt                16917
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
AFIX 66 constrains are used to refine the distorted phenyl rings. The phenyl ring linked with S14 is refined as disorder by part method.
Following constrains were used to fix DMF molecule
FREE C6 C7   
DFIX 1.48 0.02 N2 C6
;

_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)+(0.0468P)²+5.6607P] 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         23752
_refine_ls_number_parameters     1068
_refine_ls_number_restraints     1065
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.046
_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 -0.13625(3) 0.89028(2) 0.201039(19) 0.06530(11) Uani 1 1 d U A 1
Cd2 Cd -0.18638(3) 0.532924(19) 0.265567(17) 0.05497(9) Uani 1 1 d U A 1
Cd3 Cd 0.14032(3) 0.630157(19) 0.306159(17) 0.05425(9) Uani 1 1 d U A 1
Cd4 Cd 0.20176(3) 0.72748(2) 0.150228(19) 0.06391(11) Uani 1 1 d U A 1
Cd5 Cd 0.17174(3) 0.818883(19) 0.420922(17) 0.05502(9) Uani 1 1 d U A 1
Cd6 Cd 0.13687(3) 0.869085(18) 0.254981(16) 0.05169(9) Uani 1 1 d U A 1
Cd7 Cd -0.08923(2) 0.752084(18) 0.333965(15) 0.04646(8) Uani 1 1 d U A 1
Cd8 Cd -0.07320(3) 0.690787(19) 0.159846(16) 0.05169(9) Uani 1 1 d U A 1
S1 S -0.24035(15) 0.97617(11) 0.18141(10) 0.0957(5) Uani 1 1 d U A 1
S2 S -0.34038(13) 0.43227(9) 0.27367(9) 0.0903(5) Uani 1 1 d U A 1
S3 S 0.04435(10) 0.92762(7) 0.17398(6) 0.0576(3) Uani 1 1 d U A 1
S4 S -0.21570(10) 0.75132(8) 0.15123(6) 0.0626(3) Uani 1 1 d U A 1
S5 S -0.11720(9) 0.87975(6) 0.32254(6) 0.0519(3) Uani 1 1 d U A 1
S6 S -0.24915(8) 0.64724(6) 0.30078(6) 0.0514(3) Uani 1 1 d U A 1
S7 S -0.02065(9) 0.55475(7) 0.34333(6) 0.0550(3) Uani 1 1 d U A 1
S8 S -0.12398(9) 0.54952(7) 0.15820(6) 0.0561(3) Uani 1 1 d U A 1
S9 S 0.00122(9) 0.74573(6) 0.44431(5) 0.0492(3) Uani 1 1 d U A 1
S10 S 0.17776(9) 0.60329(7) 0.19242(6) 0.0575(3) Uani 1 1 d U A 1
S11 S 0.27310(9) 0.73595(6) 0.38290(6) 0.0511(3) Uani 1 1 d U A 1
S12 S 0.17075(9) 0.93532(6) 0.36897(6) 0.0504(3) Uani 1 1 d U A 1
S13 S 0.29931(9) 0.84425(7) 0.22678(6) 0.0599(3) Uani 1 1 d U A 1
S14 S 0.04995(9) 0.74688(7) 0.08456(6) 0.0541(3) Uani 1 1 d U A 1
S15 S 0.04242(8) 0.73446(5) 0.26589(5) 0.0408(2) Uani 1 1 d U A 1
O1 O 0.2449(3) 0.8639(2) 0.52323(18) 0.0748(10) Uani 1 1 d U A 1
O2 O 0.3163(4) 0.7290(3) 0.0854(3) 0.1109(16) Uani 1 1 d U A 1
O3 O 0.2262(3) 0.5426(2) 0.3381(2) 0.0817(11) Uani 1 1 d U A 1
N1 N 0.2442(4) 0.8610(3) 0.6288(2) 0.0850(14) Uani 1 1 d U A 1
N2 N 0.4589(6) 0.7911(5) 0.0538(5) 0.153(3) Uani 1 1 d DU A 1
N3 N 0.3407(4) 0.4774(3) 0.3440(3) 0.0866(15) Uani 1 1 d U A 1
C1 C 0.2353(4) 0.8293(3) 0.5702(3) 0.0721(14) Uani 1 1 d U A 1
H1 H 0.2209 0.7771 0.5634 0.086 Uiso 1 1 calc R A 1
C3 C 0.2643(8) 0.9404(5) 0.6446(4) 0.148(4) Uani 1 1 d U A 1
H3A H 0.2581 0.9635 0.6061 0.222 Uiso 1 1 calc R A 1
H3B H 0.3317 0.9609 0.6675 0.222 Uiso 1 1 calc R A 1
H3C H 0.2167 0.9501 0.6710 0.222 Uiso 1 1 calc R A 1
C4 C 0.2407(9) 0.8169(6) 0.6821(4) 0.167(4) Uani 1 1 d U A 1
H4A H 0.2143 0.7643 0.6664 0.251 Uiso 1 1 calc R A 1
H4B H 0.1978 0.8308 0.7103 0.251 Uiso 1 1 calc R A 1
H4C H 0.3077 0.8264 0.7051 0.251 Uiso 1 1 calc R A 1
C5 C 0.3715(10) 0.7623(8) 0.0600(8) 0.202(5) Uani 1 1 d U A 1
H5 H 0.3336 0.7754 0.0260 0.242 Uiso 1 1 calc R A 1
C6 C 0.5166(16) 0.8356(12) 0.0167(11) 0.390(13) Uani 1 1 d DU A 1
H6A H 0.5526 0.8070 -0.0059 0.585 Uiso 1 1 calc R A 1
H6B H 0.5640 0.8779 0.0432 0.585 Uiso 1 1 calc R A 1
H6C H 0.4739 0.8533 -0.0136 0.585 Uiso 1 1 calc R A 1
C7 C 0.5198(14) 0.7877(11) 0.1122(9) 0.301(10) Uani 1 1 d U A 1
H7A H 0.5710 0.8350 0.1246 0.452 Uiso 1 1 calc R A 1
H7B H 0.5514 0.7482 0.1060 0.452 Uiso 1 1 calc R A 1
H7C H 0.4781 0.7776 0.1452 0.452 Uiso 1 1 calc R A 1
C8 C 0.3105(6) 0.5379(4) 0.3465(4) 0.0957(19) Uani 1 1 d U A 1
H8 H 0.3613 0.5834 0.3561 0.115 Uiso 1 1 calc R A 1
C9 C 0.2724(9) 0.4054(5) 0.3254(7) 0.198(6) Uani 1 1 d U A 1
H9A H 0.2066 0.4101 0.3109 0.298 Uiso 1 1 calc R A 1
H9B H 0.2691 0.3770 0.3613 0.298 Uiso 1 1 calc R A 1
H9C H 0.2949 0.3798 0.2914 0.298 Uiso 1 1 calc R A 1
C10 C 0.4463(7) 0.4799(7) 0.3548(6) 0.173(5) Uani 1 1 d U A 1
H10A H 0.4869 0.5313 0.3657 0.260 Uiso 1 1 calc R A 1
H10B H 0.4640 0.4586 0.3166 0.260 Uiso 1 1 calc R A 1
H10C H 0.4579 0.4516 0.3893 0.260 Uiso 1 1 calc R A 1
C11 C -0.1908(4) 1.02870(18) 0.1235(2) 0.100(2) Uani 1 1 d GU A 1
C12 C -0.1875(5) 1.10419(18) 0.1240(3) 0.215(6) Uani 1 1 d GU A 1
H12 H -0.2164 1.1268 0.1545 0.259 Uiso 1 1 calc R A 1
C13 C -0.1411(4) 1.14587(19) 0.0789(3) 0.332(9) Uani 1 1 d GU A 1
H13 H -0.1389 1.1964 0.0792 0.399 Uiso 1 1 calc R A 1
C14 C -0.0979(5) 1.1121(2) 0.0333(3) 0.273(7) Uani 1 1 d GU A 1
H14 H -0.0668 1.1399 0.0031 0.328 Uiso 1 1 calc R A 1
C15 C -0.1012(5) 1.0366(2) 0.0328(3) 0.260(7) Uani 1 1 d GU A 1
H15 H -0.0723 1.0139 0.0023 0.313 Uiso 1 1 calc R A 1
C16 C -0.1477(4) 0.99488(19) 0.0779(2) 0.207(5) Uani 1 1 d GU A 1
H16 H -0.1499 0.9444 0.0776 0.248 Uiso 1 1 calc R A 1
C21 C -0.3437(3) 0.35126(16) 0.22688(19) 0.0909(18) Uani 1 1 d GU A 1
C22 C -0.4333(3) 0.28614(17) 0.2156(3) 0.112(3) Uani 1 1 d GU A 1
H22 H -0.4939 0.2887 0.2286 0.134 Uiso 1 1 calc R A 1
C23 C -0.4242(4) 0.22421(16) 0.1866(2) 0.241(7) Uani 1 1 d GU A 1
H23 H -0.4765 0.1805 0.1865 0.290 Uiso 1 1 calc R A 1
C24 C -0.3437(5) 0.21720(17) 0.1558(2) 0.290(8) Uani 1 1 d GU A 1
H24 H -0.3426 0.1720 0.1337 0.348 Uiso 1 1 calc R A 1
C25 C -0.2645(5) 0.28401(19) 0.1606(3) 0.224(6) Uani 1 1 d GU A 1
H25 H -0.2107 0.2839 0.1384 0.269 Uiso 1 1 calc R A 1
C26 C -0.2626(3) 0.35062(17) 0.1973(2) 0.120(3) Uani 1 1 d GU A 1
H26 H -0.2074 0.3933 0.2012 0.144 Uiso 1 1 calc R A 1
C31 C 0.0964(6) 1.0260(3) 0.1989(3) 0.0844(17) Uani 1 1 d U A 1
C32 C 0.0557(7) 1.0665(4) 0.2391(4) 0.130(3) Uani 1 1 d U A 1
H32 H -0.0004 1.0420 0.2569 0.156 Uiso 1 1 calc R A 1
C33 C 0.0967(11) 1.1435(6) 0.2538(6) 0.189(5) Uani 1 1 d U A 1
H33 H 0.0651 1.1714 0.2782 0.226 Uiso 1 1 calc R A 1
C34 C 0.1850(14) 1.1785(5) 0.2318(6) 0.206(6) Uani 1 1 d U A 1
H34 H 0.2124 1.2304 0.2418 0.248 Uiso 1 1 calc R A 1
C35 C 0.2354(11) 1.1377(6) 0.1944(6) 0.198(5) Uani 1 1 d U A 1
H35 H 0.2978 1.1610 0.1828 0.238 Uiso 1 1 calc R A 1
C36 C 0.1877(9) 1.0620(4) 0.1760(4) 0.153(4) Uani 1 1 d U A 1
H36 H 0.2153 1.0342 0.1484 0.184 Uiso 1 1 calc R A 1
C41 C -0.2403(5) 0.7484(4) 0.0666(3) 0.0787(16) Uani 1 1 d U A 1
C42 C -0.1942(7) 0.8046(5) 0.0348(4) 0.135(3) Uani 1 1 d U A 1
H42 H -0.1468 0.8473 0.0572 0.162 Uiso 1 1 calc R A 1
C43 C -0.2175(9) 0.7989(7) -0.0318(4) 0.185(5) Uani 1 1 d U A 1
H43 H -0.1831 0.8368 -0.0537 0.223 Uiso 1 1 calc R A 1
C44 C -0.2889(11) 0.7392(7) -0.0645(5) 0.205(6) Uani 1 1 d U A 1
H44 H -0.3094 0.7381 -0.1081 0.246 Uiso 1 1 calc R A 1
C45 C -0.3289(10) 0.6832(7) -0.0344(5) 0.203(6) Uani 1 1 d U A 1
H45 H -0.3746 0.6401 -0.0575 0.244 Uiso 1 1 calc R A 1
C46 C -0.3050(8) 0.6860(5) 0.0317(4) 0.151(4) Uani 1 1 d U A 1
H46 H -0.3339 0.6447 0.0520 0.181 Uiso 1 1 calc R A 1
C49 C -0.3889(7) 0.6652(5) 0.4533(4) 0.130(3) Uani 1 1 d U A 1
H49 H -0.4269 0.6957 0.4675 0.156 Uiso 1 1 calc R A 1
C51 C -0.2395(4) 0.8691(3) 0.3446(3) 0.0577(11) Uani 1 1 d U A 1
C52 C -0.2470(5) 0.8837(3) 0.4089(3) 0.0774(15) Uani 1 1 d U A 1
H52 H -0.1893 0.8967 0.4395 0.093 Uiso 1 1 calc R A 1
C53 C -0.3408(6) 0.8789(4) 0.4274(4) 0.103(2) Uani 1 1 d U A 1
H53 H -0.3455 0.8885 0.4705 0.123 Uiso 1 1 calc R A 1
C54 C -0.4263(6) 0.8601(4) 0.3831(5) 0.110(2) Uani 1 1 d U A 1
H54 H -0.4887 0.8575 0.3959 0.132 Uiso 1 1 calc R A 1
C55 C -0.4194(5) 0.8451(4) 0.3199(4) 0.097(2) Uani 1 1 d U A 1
H55 H -0.4775 0.8321 0.2896 0.116 Uiso 1 1 calc R A 1
C56 C -0.3262(4) 0.8490(3) 0.3004(3) 0.0715(14) Uani 1 1 d U A 1
H56 H -0.3225 0.8380 0.2573 0.086 Uiso 1 1 calc R A 1
C61 C -0.2921(4) 0.6319(3) 0.3759(3) 0.0588(12) Uani 1 1 d U A 1
C62 C -0.3523(5) 0.6749(4) 0.3957(3) 0.094(2) Uani 1 1 d U A 1
H62 H -0.3681 0.7100 0.3706 0.112 Uiso 1 1 calc R A 1
C64 C -0.3704(7) 0.6122(5) 0.4892(4) 0.127(3) Uani 1 1 d U A 1
H64 H -0.3983 0.6046 0.5267 0.153 Uiso 1 1 calc R A 1
C65 C -0.3101(7) 0.5698(4) 0.4698(3) 0.108(2) Uani 1 1 d U A 1
H65 H -0.2960 0.5339 0.4946 0.129 Uiso 1 1 calc R A 1
C66 C -0.2702(5) 0.5802(3) 0.4134(3) 0.0754(15) Uani 1 1 d U A 1
H66 H -0.2283 0.5519 0.4008 0.090 Uiso 1 1 calc R A 1
C71 C -0.0076(4) 0.4629(3) 0.3475(3) 0.0588(12) Uani 1 1 d U A 1
C72 C -0.0178(5) 0.4132(3) 0.2936(3) 0.0885(18) Uani 1 1 d U A 1
H72 H -0.0308 0.4278 0.2533 0.106 Uiso 1 1 calc R A 1
C73 C -0.0087(7) 0.3416(4) 0.2988(5) 0.125(3) Uani 1 1 d U A 1
H73 H -0.0158 0.3085 0.2619 0.150 Uiso 1 1 calc R A 1
C74 C 0.0101(7) 0.3193(5) 0.3563(6) 0.131(3) Uani 1 1 d U A 1
H74 H 0.0143 0.2706 0.3590 0.157 Uiso 1 1 calc R A 1
C75 C 0.0233(7) 0.3686(5) 0.4118(5) 0.124(3) Uani 1 1 d U A 1
H75 H 0.0377 0.3537 0.4518 0.148 Uiso 1 1 calc R A 1
C76 C 0.0145(5) 0.4410(4) 0.4062(3) 0.0918(18) Uani 1 1 d U A 1
H76 H 0.0238 0.4747 0.4430 0.110 Uiso 1 1 calc R A 1
C81 C -0.2292(3) 0.5124(3) 0.09749(18) 0.0712(14) Uani 1 1 d GU A 1
C82 C -0.2118(4) 0.4909(4) 0.0364(2) 0.189(5) Uani 1 1 d GU A 1
H82 H -0.1460 0.4981 0.0281 0.227 Uiso 1 1 calc R A 1
C83 C -0.2929(6) 0.4589(4) -0.0120(2) 0.225(6) Uani 1 1 d GU A 1
H83 H -0.2812 0.4445 -0.0529 0.270 Uiso 1 1 calc R A 1
C84 C -0.3913(5) 0.4482(4) 0.0005(3) 0.179(5) Uani 1 1 d GU A 1
H84 H -0.4455 0.4267 -0.0319 0.215 Uiso 1 1 calc R A 1
C85 C -0.4087(3) 0.4697(4) 0.0615(3) 0.203(5) Uani 1 1 d GU A 1
H85 H -0.4746 0.4625 0.0699 0.244 Uiso 1 1 calc R A 1
C86 C -0.3277(3) 0.5017(4) 0.1100(2) 0.144(4) Uani 1 1 d GU A 1
H86 H -0.3393 0.5161 0.1509 0.172 Uiso 1 1 calc R A 1
C91 C -0.0430(4) 0.8059(3) 0.4971(2) 0.0567(11) Uani 1 1 d U A 1
C92 C -0.1311(5) 0.7737(3) 0.5204(3) 0.0783(16) Uani 1 1 d U A 1
H92 H -0.1657 0.7232 0.5075 0.094 Uiso 1 1 calc R A 1
C93 C -0.1678(7) 0.8159(4) 0.5626(4) 0.113(3) Uani 1 1 d U A 1
H93 H -0.2272 0.7942 0.5785 0.135 Uiso 1 1 calc R A 1
C94 C -0.1160(8) 0.8904(4) 0.5813(4) 0.120(3) Uani 1 1 d U A 1
H94 H -0.1403 0.9188 0.6103 0.144 Uiso 1 1 calc R A 1
C95 C -0.0299(7) 0.9232(4) 0.5579(3) 0.102(2) Uani 1 1 d U A 1
H95 H 0.0035 0.9740 0.5702 0.123 Uiso 1 1 calc R A 1
C96 C 0.0078(5) 0.8813(3) 0.5159(3) 0.0746(15) Uani 1 1 d U A 1
H96 H 0.0672 0.9035 0.5003 0.090 Uiso 1 1 calc R A 1
C101 C 0.3016(4) 0.5916(3) 0.2008(2) 0.0622(12) Uani 1 1 d U A 1
C102 C 0.3116(5) 0.5214(4) 0.1820(3) 0.099(2) Uani 1 1 d U A 1
H102 H 0.2545 0.4816 0.1660 0.118 Uiso 1 1 calc R A 1
C103 C 0.4069(6) 0.5104(5) 0.1868(4) 0.126(3) Uani 1 1 d U A 1
H103 H 0.4145 0.4632 0.1744 0.151 Uiso 1 1 calc R A 1
C104 C 0.4907(6) 0.5711(6) 0.2106(4) 0.118(3) Uani 1 1 d U A 1
H104 H 0.5550 0.5648 0.2116 0.142 Uiso 1 1 calc R A 1
C105 C 0.4814(5) 0.6384(5) 0.2320(4) 0.104(2) Uani 1 1 d U A 1
H105 H 0.5382 0.6776 0.2499 0.125 Uiso 1 1 calc R A 1
C106 C 0.3868(4) 0.6489(4) 0.2271(3) 0.0810(16) Uani 1 1 d U A 1
H106 H 0.3802 0.6956 0.2420 0.097 Uiso 1 1 calc R A 1
C111 C 0.2973(3) 0.6993(3) 0.4565(2) 0.0509(10) Uani 1 1 d U A 1
C112 C 0.2251(5) 0.6446(3) 0.4790(3) 0.0728(14) Uani 1 1 d U A 1
H112 H 0.1613 0.6241 0.4550 0.087 Uiso 1 1 calc R A 1
C113 C 0.2486(6) 0.6205(4) 0.5379(3) 0.098(2) Uani 1 1 d U A 1
H113 H 0.1995 0.5844 0.5533 0.117 Uiso 1 1 calc R A 1
C114 C 0.3407(7) 0.6482(5) 0.5726(3) 0.102(2) Uani 1 1 d U A 1
H114 H 0.3558 0.6300 0.6111 0.122 Uiso 1 1 calc R A 1
C115 C 0.4126(6) 0.7035(5) 0.5515(3) 0.103(2) Uani 1 1 d U A 1
H115 H 0.4759 0.7237 0.5763 0.123 Uiso 1 1 calc R A 1
C116 C 0.3917(4) 0.7296(4) 0.4929(3) 0.0769(15) Uani 1 1 d U A 1
H116 H 0.4407 0.7669 0.4786 0.092 Uiso 1 1 calc R A 1
C121 C 0.2971(4) 0.9932(3) 0.3743(2) 0.0563(11) Uani 1 1 d U A 1
C122 C 0.3754(5) 0.9864(4) 0.4161(4) 0.103(2) Uani 1 1 d U A 1
H122 H 0.3646 0.9480 0.4422 0.124 Uiso 1 1 calc R A 1
C123 C 0.4708(6) 1.0360(5) 0.4202(4) 0.133(3) Uani 1 1 d U A 1
H123 H 0.5240 1.0299 0.4483 0.160 Uiso 1 1 calc R A 1
C124 C 0.4877(6) 1.0931(5) 0.3839(5) 0.126(3) Uani 1 1 d U A 1
H124 H 0.5510 1.1283 0.3890 0.151 Uiso 1 1 calc R A 1
C125 C 0.4121(6) 1.0985(5) 0.3402(5) 0.141(3) Uani 1 1 d U A 1
H125 H 0.4244 1.1357 0.3130 0.169 Uiso 1 1 calc R A 1
C126 C 0.3159(5) 1.0490(4) 0.3355(4) 0.109(3) Uani 1 1 d U A 1
H126 H 0.2639 1.0539 0.3057 0.131 Uiso 1 1 calc R A 1
C131 C 0.3551(4) 0.9121(3) 0.1788(3) 0.0802(16) Uani 1 1 d U A 1
C132 C 0.4499(5) 0.9573(4) 0.1999(5) 0.126(3) Uani 1 1 d U A 1
H132 H 0.4827 0.9539 0.2400 0.151 Uiso 1 1 calc R A 1
C133 C 0.4986(7) 1.0094(6) 0.1615(7) 0.177(5) Uani 1 1 d U A 1
H133 H 0.5642 1.0397 0.1758 0.212 Uiso 1 1 calc R A 1
C134 C 0.4506(9) 1.0158(7) 0.1037(8) 0.206(6) Uani 1 1 d U A 1
H134 H 0.4824 1.0521 0.0795 0.247 Uiso 1 1 calc R A 1
C135 C 0.3583(9) 0.9706(7) 0.0809(6) 0.169(4) Uani 1 1 d U A 1
H135 H 0.3262 0.9745 0.0408 0.202 Uiso 1 1 calc R A 1
C136 C 0.3105(6) 0.9171(5) 0.1183(4) 0.116(3) Uani 1 1 d U A 1
H136 H 0.2472 0.8842 0.1020 0.139 Uiso 1 1 calc R A 1
C141 C 0.0194(4) 0.6861(3) 0.01144(19) 0.057(3) Uani 0.691(7) 1 d PGU A 1
C142 C -0.0353(7) 0.7083(4) -0.0388(3) 0.170(6) Uani 0.691(7) 1 d PGU A 1
H142 H -0.0542 0.7524 -0.0327 0.204 Uiso 0.691(7) 1 calc PR A 1
C143 C -0.0618(8) 0.6645(5) -0.0982(2) 0.207(7) Uani 0.691(7) 1 d PGU A 1
H143 H -0.0984 0.6794 -0.1318 0.249 Uiso 0.691(7) 1 calc PR A 1
C144 C -0.0336(6) 0.5986(4) -0.1073(2) 0.151(5) Uani 0.691(7) 1 d PGU A 1
H144 H -0.0514 0.5694 -0.1470 0.181 Uiso 0.691(7) 1 calc PR A 1
C145 C 0.0211(8) 0.5765(4) -0.0571(4) 0.193(6) Uani 0.691(7) 1 d PGU A 1
H145 H 0.0400 0.5324 -0.0632 0.232 Uiso 0.691(7) 1 calc PR A 1
C146 C 0.0476(7) 0.6202(4) 0.0023(3) 0.167(5) Uani 0.691(7) 1 d PGU A 1
H146 H 0.0842 0.6054 0.0359 0.200 Uiso 0.691(7) 1 calc PR A 1
C41A C 0.0197(4) 0.6851(3) 0.01381(18) 0.092(8) Uani 0.309(7) 1 d PGU A 2
C42A C -0.0620(4) 0.6300(4) -0.0048(3) 0.126(7) Uiso 0.309(7) 1 d PGU A 2
H42A H -0.1092 0.6208 0.0233 0.151 Uiso 0.309(7) 1 calc PR A 2
C43A C -0.0848(5) 0.5851(4) -0.0605(3) 0.150(9) Uiso 0.309(7) 1 d PGU A 2
H43A H -0.1429 0.5445 -0.0668 0.180 Uiso 0.309(7) 1 calc PR A 2
C44A C -0.0294(6) 0.5955(4) -0.1071(3) 0.140(9) Uani 0.309(7) 1 d PGU A 2
H44A H -0.0484 0.5878 -0.1513 0.169 Uiso 0.309(7) 1 calc PR A 2
C45A C 0.0740(5) 0.6234(6) -0.0672(4) 0.144(9) Uiso 0.309(7) 1 d PGU A 2
H45A H 0.1265 0.6035 -0.0752 0.173 Uiso 0.309(7) 1 calc PR A 2
C46A C 0.0849(3) 0.6752(5) -0.0227(3) 0.097(6) Uiso 0.309(7) 1 d PGU A 2
H46A H 0.1477 0.7112 -0.0147 0.116 Uiso 0.309(7) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S1 2.4581(16) . ?
Cd1 S3 2.5648(14) . ?
Cd1 S5 2.5862(13) . ?
Cd1 S4 2.5891(15) . ?
Cd2 S2 2.4635(16) . ?
Cd2 S8 2.5443(13) . ?
Cd2 S7 2.5791(13) . ?
Cd2 S6 2.5944(12) . ?
Cd3 O3 2.363(4) . ?
Cd3 S7 2.5479(13) . ?
Cd3 S10 2.5636(13) . ?
Cd3 S11 2.5833(12) . ?
Cd3 S15 2.7885(11) . ?
Cd4 O2 2.221(5) . ?
Cd4 S10 2.4971(14) . ?
Cd4 S14 2.5129(13) . ?
Cd4 S13 2.5394(13) . ?
Cd5 O1 2.266(4) . ?
Cd5 S11 2.5018(12) . ?
Cd5 S12 2.5114(12) . ?
Cd5 S9 2.5203(13) . ?
Cd6 S3 2.5162(13) . ?
Cd6 S15 2.5323(10) . ?
Cd6 S12 2.5457(12) . ?
Cd6 S13 2.5530(13) . ?
Cd7 S6 2.5022(12) . ?
Cd7 S5 2.5327(12) . ?
Cd7 S15 2.5342(11) . ?
Cd7 S9 2.5463(12) . ?
Cd8 S8 2.5212(13) . ?
Cd8 S4 2.5273(13) . ?
Cd8 S15 2.5305(11) . ?
Cd8 S14 2.5551(13) . ?
S1 C11 1.723(4) . ?
S2 C21 1.718(4) . ?
S3 C31 1.779(6) . ?
S4 C41 1.778(6) . ?
S5 C51 1.781(5) . ?
S6 C61 1.784(5) . ?
S7 C71 1.774(5) . ?
S8 C81 1.766(3) . ?
S9 C91 1.792(5) . ?
S10 C101 1.784(5) . ?
S11 C111 1.787(5) . ?
S12 C121 1.777(5) . ?
S13 C131 1.760(6) . ?
S14 C141 1.772(4) . ?
O1 C1 1.230(7) . ?
O2 C5 1.077(12) . ?
O3 C8 1.192(8) . ?
N1 C1 1.307(7) . ?
N1 C3 1.426(9) . ?
N1 C4 1.449(9) . ?
N2 C5 1.214(12) . ?
N2 C6 1.359(12) . ?
N2 C7 1.430(17) . ?
N3 C8 1.301(8) . ?
N3 C9 1.405(10) . ?
N3 C10 1.446(9) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C21 C26 1.3571 . ?
C21 C22 1.4595 . ?
C22 C23 1.3028 . ?
C23 C24 1.3920 . ?
C24 C25 1.4037 . ?
C25 C26 1.3966 . ?
C31 C32 1.362(10) . ?
C31 C36 1.426(11) . ?
C32 C33 1.379(12) . ?
C33 C34 1.38(2) . ?
C34 C35 1.420(19) . ?
C35 C36 1.381(12) . ?
C41 C42 1.347(9) . ?
C41 C46 1.351(9) . ?
C42 C43 1.398(11) . ?
C43 C44 1.341(13) . ?
C44 C45 1.297(13) . ?
C45 C46 1.395(12) . ?
C49 C64 1.355(11) . ?
C49 C62 1.385(9) . ?
C51 C56 1.375(7) . ?
C51 C52 1.387(7) . ?
C52 C53 1.389(9) . ?
C53 C54 1.366(11) . ?
C54 C55 1.363(11) . ?
C55 C56 1.393(8) . ?
C61 C66 1.371(7) . ?
C61 C62 1.381(7) . ?
C64 C65 1.371(11) . ?
C65 C66 1.384(8) . ?
C71 C76 1.369(8) . ?
C71 C72 1.375(8) . ?
C72 C73 1.382(9) . ?
C73 C74 1.339(12) . ?
C74 C75 1.390(13) . ?
C75 C76 1.397(10) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C91 C92 1.377(8) . ?
C91 C96 1.384(7) . ?
C92 C93 1.373(8) . ?
C93 C94 1.373(11) . ?
C94 C95 1.359(11) . ?
C95 C96 1.375(8) . ?
C101 C106 1.379(8) . ?
C101 C102 1.379(8) . ?
C102 C103 1.388(9) . ?
C103 C104 1.389(11) . ?
C104 C105 1.340(10) . ?
C105 C106 1.374(8) . ?
C111 C112 1.380(7) . ?
C111 C116 1.383(7) . ?
C112 C113 1.394(8) . ?
C113 C114 1.340(10) . ?
C114 C115 1.372(10) . ?
C115 C116 1.397(9) . ?
C121 C122 1.359(8) . ?
C121 C126 1.367(8) . ?
C122 C123 1.380(10) . ?
C123 C124 1.348(11) . ?
C124 C125 1.346(11) . ?
C125 C126 1.387(9) . ?
C131 C132 1.353(9) . ?
C131 C136 1.377(10) . ?
C132 C133 1.403(12) . ?
C133 C134 1.353(16) . ?
C134 C135 1.334(15) . ?
C135 C136 1.399(10) . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C142 C143 1.3900 . ?
C143 C144 1.3900 . ?
C144 C145 1.3900 . ?
C145 C146 1.3900 . ?
C41A C42A 1.2976 . ?
C41A C46A 1.2989 . ?
C42A C43A 1.3384 . ?
C43A C44A 1.3181 . ?
C44A C45A 1.5084 . ?
C45A C46A 1.2546 . ?

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
S1 Cd1 S3 118.21(5) . . ?
S1 Cd1 S5 106.93(5) . . ?
S3 Cd1 S5 105.60(4) . . ?
S1 Cd1 S4 116.19(6) . . ?
S3 Cd1 S4 105.73(4) . . ?
S5 Cd1 S4 102.58(4) . . ?
S2 Cd2 S8 120.38(5) . . ?
S2 Cd2 S7 121.97(6) . . ?
S8 Cd2 S7 102.52(4) . . ?
S2 Cd2 S6 97.93(5) . . ?
S8 Cd2 S6 109.09(4) . . ?
S7 Cd2 S6 103.07(4) . . ?
O3 Cd3 S7 91.33(11) . . ?
O3 Cd3 S10 88.11(11) . . ?
S7 Cd3 S10 121.59(4) . . ?
O3 Cd3 S11 89.90(11) . . ?
S7 Cd3 S11 120.83(4) . . ?
S10 Cd3 S11 117.58(4) . . ?
O3 Cd3 S15 178.40(10) . . ?
S7 Cd3 S15 90.07(4) . . ?
S10 Cd3 S15 90.51(4) . . ?
S11 Cd3 S15 90.04(3) . . ?
O2 Cd4 S10 103.71(16) . . ?
O2 Cd4 S14 106.84(15) . . ?
S10 Cd4 S14 116.45(4) . . ?
O2 Cd4 S13 98.17(14) . . ?
S10 Cd4 S13 117.07(4) . . ?
S14 Cd4 S13 111.87(4) . . ?
O1 Cd5 S11 104.60(11) . . ?
O1 Cd5 S12 103.91(11) . . ?
S11 Cd5 S12 119.71(4) . . ?
O1 Cd5 S9 97.87(11) . . ?
S11 Cd5 S9 112.99(4) . . ?
S12 Cd5 S9 114.14(4) . . ?
S3 Cd6 S15 113.45(4) . . ?
S3 Cd6 S12 114.87(4) . . ?
S15 Cd6 S12 103.65(4) . . ?
S3 Cd6 S13 116.35(5) . . ?
S15 Cd6 S13 97.53(4) . . ?
S12 Cd6 S13 108.98(4) . . ?
S6 Cd7 S5 111.77(4) . . ?
S6 Cd7 S15 109.63(4) . . ?
S5 Cd7 S15 109.02(4) . . ?
S6 Cd7 S9 113.14(4) . . ?
S5 Cd7 S9 112.67(4) . . ?
S15 Cd7 S9 99.90(4) . . ?
S8 Cd8 S4 116.18(5) . . ?
S8 Cd8 S15 102.10(4) . . ?
S4 Cd8 S15 111.72(4) . . ?
S8 Cd8 S14 117.15(4) . . ?
S4 Cd8 S14 108.66(4) . . ?
S15 Cd8 S14 99.50(4) . . ?
C11 S1 Cd1 106.14(17) . . ?
C21 S2 Cd2 110.03(16) . . ?
C31 S3 Cd6 103.2(2) . . ?
C31 S3 Cd1 107.1(3) . . ?
Cd6 S3 Cd1 102.62(5) . . ?
C41 S4 Cd8 99.6(2) . . ?
C41 S4 Cd1 108.7(2) . . ?
Cd8 S4 Cd1 105.93(5) . . ?
C51 S5 Cd7 103.26(15) . . ?
C51 S5 Cd1 106.12(18) . . ?
Cd7 S5 Cd1 105.71(4) . . ?
C61 S6 Cd7 101.54(17) . . ?
C61 S6 Cd2 106.81(16) . . ?
Cd7 S6 Cd2 103.56(4) . . ?
C71 S7 Cd3 105.53(16) . . ?
C71 S7 Cd2 103.90(17) . . ?
Cd3 S7 Cd2 116.23(5) . . ?
C81 S8 Cd8 107.04(17) . . ?
C81 S8 Cd2 107.70(16) . . ?
Cd8 S8 Cd2 102.19(4) . . ?
C91 S9 Cd5 108.40(18) . . ?
C91 S9 Cd7 104.00(16) . . ?
Cd5 S9 Cd7 93.62(4) . . ?
C101 S10 Cd4 103.28(19) . . ?
C101 S10 Cd3 106.45(17) . . ?
Cd4 S10 Cd3 103.36(4) . . ?
C111 S11 Cd5 97.65(15) . . ?
C111 S11 Cd3 107.72(16) . . ?
Cd5 S11 Cd3 103.14(4) . . ?
C121 S12 Cd5 109.07(17) . . ?
C121 S12 Cd6 102.08(17) . . ?
Cd5 S12 Cd6 94.82(4) . . ?
C131 S13 Cd4 106.1(2) . . ?
C131 S13 Cd6 108.9(2) . . ?
Cd4 S13 Cd6 92.17(4) . . ?
C141 S14 Cd4 109.51(17) . . ?
C141 S14 Cd8 108.53(17) . . ?
Cd4 S14 Cd8 94.76(4) . . ?
Cd8 S15 Cd6 103.20(4) . . ?
Cd8 S15 Cd7 97.91(4) . . ?
Cd6 S15 Cd7 102.26(4) . . ?
Cd8 S15 Cd3 113.89(4) . . ?
Cd6 S15 Cd3 122.63(4) . . ?
Cd7 S15 Cd3 113.53(4) . . ?
C1 O1 Cd5 126.4(4) . . ?
C5 O2 Cd4 147.1(9) . . ?
C8 O3 Cd3 138.8(5) . . ?
C1 N1 C3 122.8(6) . . ?
C1 N1 C4 120.9(7) . . ?
C3 N1 C4 116.2(6) . . ?
C5 N2 C6 142.1(16) . . ?
C5 N2 C7 107.0(13) . . ?
C6 N2 C7 109.7(14) . . ?
C8 N3 C9 121.6(7) . . ?
C8 N3 C10 122.7(8) . . ?
C9 N3 C10 115.5(8) . . ?
O1 C1 N1 124.3(6) . . ?
O2 C5 N2 150.6(17) . . ?
O3 C8 N3 128.4(7) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 S1 121.81(14) . . ?
C16 C11 S1 118.06(14) . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C11 120.0 . . ?
C26 C21 C22 120.3 . . ?
C26 C21 S2 118.2(2) . . ?
C22 C21 S2 121.4(2) . . ?
C23 C22 C21 116.8 . . ?
C22 C23 C24 126.2 . . ?
C23 C24 C25 114.4 . . ?
C26 C25 C24 123.0 . . ?
C21 C26 C25 118.0 . . ?
C32 C31 C36 119.8(7) . . ?
C32 C31 S3 123.8(6) . . ?
C36 C31 S3 116.4(6) . . ?
C31 C32 C33 120.9(11) . . ?
C34 C33 C32 119.2(12) . . ?
C33 C34 C35 122.0(9) . . ?
C36 C35 C34 117.1(12) . . ?
C35 C36 C31 120.5(11) . . ?
C42 C41 C46 117.7(7) . . ?
C42 C41 S4 123.1(5) . . ?
C46 C41 S4 119.2(6) . . ?
C41 C42 C43 120.1(8) . . ?
C44 C43 C42 120.7(9) . . ?
C45 C44 C43 119.0(9) . . ?
C44 C45 C46 121.5(9) . . ?
C41 C46 C45 120.5(8) . . ?
C64 C49 C62 121.3(7) . . ?
C56 C51 C52 118.9(5) . . ?
C56 C51 S5 122.7(4) . . ?
C52 C51 S5 118.4(4) . . ?
C51 C52 C53 119.8(7) . . ?
C54 C53 C52 120.9(7) . . ?
C55 C54 C53 119.5(7) . . ?
C54 C55 C56 120.5(7) . . ?
C51 C56 C55 120.4(6) . . ?
C66 C61 C62 119.4(5) . . ?
C66 C61 S6 124.0(4) . . ?
C62 C61 S6 116.5(4) . . ?
C61 C62 C49 119.3(6) . . ?
C49 C64 C65 119.4(7) . . ?
C64 C65 C66 120.3(7) . . ?
C61 C66 C65 120.2(6) . . ?
C76 C71 C72 118.9(6) . . ?
C76 C71 S7 118.9(5) . . ?
C72 C71 S7 122.2(4) . . ?
C71 C72 C73 120.5(7) . . ?
C74 C73 C72 120.8(8) . . ?
C73 C74 C75 120.4(8) . . ?
C74 C75 C76 118.6(8) . . ?
C71 C76 C75 120.8(8) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 S8 118.3(3) . . ?
C86 C81 S8 121.7(3) . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C81 120.0 . . ?
C92 C91 C96 119.7(5) . . ?
C92 C91 S9 117.0(4) . . ?
C96 C91 S9 123.3(4) . . ?
C93 C92 C91 120.2(6) . . ?
C92 C93 C94 119.4(7) . . ?
C95 C94 C93 121.1(6) . . ?
C94 C95 C96 119.9(7) . . ?
C95 C96 C91 119.7(6) . . ?
C106 C101 C102 119.0(5) . . ?
C106 C101 S10 122.7(4) . . ?
C102 C101 S10 118.2(4) . . ?
C101 C102 C103 119.9(7) . . ?
C102 C103 C104 118.7(7) . . ?
C105 C104 C103 121.7(7) . . ?
C104 C105 C106 119.1(7) . . ?
C105 C106 C101 121.3(6) . . ?
C112 C111 C116 119.6(5) . . ?
C112 C111 S11 122.7(4) . . ?
C116 C111 S11 117.6(4) . . ?
C111 C112 C113 119.5(6) . . ?
C114 C113 C112 121.3(7) . . ?
C113 C114 C115 119.8(7) . . ?
C114 C115 C116 120.5(7) . . ?
C111 C116 C115 119.3(6) . . ?
C122 C121 C126 118.3(5) . . ?
C122 C121 S12 123.6(5) . . ?
C126 C121 S12 118.1(4) . . ?
C121 C122 C123 120.6(7) . . ?
C124 C123 C122 120.8(8) . . ?
C125 C124 C123 119.3(7) . . ?
C124 C125 C126 120.5(8) . . ?
C121 C126 C125 120.4(7) . . ?
C132 C131 C136 118.2(7) . . ?
C132 C131 S13 118.6(6) . . ?
C136 C131 S13 123.0(5) . . ?
C131 C132 C133 120.1(9) . . ?
C134 C133 C132 120.3(9) . . ?
C135 C134 C133 120.9(10) . . ?
C134 C135 C136 118.9(11) . . ?
C131 C136 C135 121.5(8) . . ?
C142 C141 C146 120.0 . . ?
C142 C141 S14 115.9(3) . . ?
C146 C141 S14 124.1(3) . . ?
C141 C142 C143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C143 C144 C145 120.0 . . ?
C146 C145 C144 120.0 . . ?
C145 C146 C141 120.0 . . ?
C42A C41A C46A 106.4 . . ?
C41A C42A C43A 126.2 . . ?
C44A C43A C42A 123.5 . . ?
C43A C44A C45A 99.0 . . ?
C46A C45A C44A 115.9 . . ?
C45A C46A C41A 128.4 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_p21n
_database_code_depnum_ccdc_archive 'CCDC 1029894'
_audit_update_record             
;
2014-12-25 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Cd8S(SPh)14(DMF)(bpy) coordination polymer'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H90 Cd8 N4 O2 S15'
_chemical_formula_weight         2759.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.5519(14)
_cell_length_b                   26.283(3)
_cell_length_c                   32.050(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.004(7)
_cell_angle_gamma                90.00
_cell_volume                     11305(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3859
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      17.43

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5432
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            94590
_diffrn_reflns_av_R_equivalents  0.1563
_diffrn_reflns_av_unetI/netI     0.1369
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19880
_reflns_number_gt                9291
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
AFIX 66 constrains are used to refine distorted phenyl rings.
Following constrains are used to fix DMF molecules
FREE N2S  O2S  
FREE C147 C149 
DFIX 2.50 0.02 C4S C5S
DFIX 2.20 0.01 O2S N2S
DFIX 1.45 0.01 N2S C4S N2S C5S N2S C6S
DFIX 2.53 0.01 C4S C5S C148 C149
DFIX 2.33 0.01 C4S C6S C147 C148
DFIX 1.40 0.02 O1 C147
DFIX 1.20 0.01 C6S O2S
DFIX 1.48 0.01  N3 C147
DFIX 2.32 0.01 C147 C149
DFIX 1.48 0.01 C149 N3
DFIX 1.48 0.01 C148 N3
FLAT O1 C147 N3 C148 C149
;

_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)+(0.0906P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19880
_refine_ls_number_parameters     1177
_refine_ls_number_restraints     1071
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2138
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.02766(7) 0.27745(4) 0.22017(3) 0.0600(3) Uani 1 1 d U . .
Cd2 Cd -0.04904(7) 0.22370(4) 0.10046(3) 0.0598(3) Uani 1 1 d U . .
Cd3 Cd 0.25884(7) 0.23615(4) 0.17178(3) 0.0548(3) Uani 1 1 d U . .
Cd4 Cd 0.08658(7) 0.13913(4) 0.22367(3) 0.0546(3) Uani 1 1 d U . .
Cd5 Cd -0.07252(7) 0.07677(4) 0.13218(3) 0.0566(3) Uani 1 1 d U . .
Cd6 Cd 0.19842(7) 0.10584(4) 0.11994(3) 0.0529(3) Uani 1 1 d U . .
Cd7 Cd 0.23458(8) 0.22878(4) 0.04659(3) 0.0687(3) Uani 1 1 d U . .
Cd8 Cd 0.38013(7) 0.10615(4) 0.23242(3) 0.0632(3) Uani 1 1 d U . .
S1 S 0.0864(3) 0.21181(15) 0.27579(12) 0.0713(10) Uani 1 1 d U . .
S2 S 0.1692(3) 0.31837(13) 0.18961(12) 0.0635(9) Uani 1 1 d U . .
S3 S -0.1192(2) 0.25844(14) 0.16492(11) 0.0636(9) Uani 1 1 d U . .
S4 S -0.0944(2) 0.11156(14) 0.20428(11) 0.0588(9) Uani 1 1 d U . .
S5 S 0.3634(2) 0.20240(14) 0.23915(11) 0.0583(9) Uani 1 1 d U . .
S6 S 0.2108(2) 0.07169(14) 0.24882(11) 0.0603(9) Uani 1 1 d U . .
S7 S -0.1170(2) 0.13729(13) 0.07301(10) 0.0522(8) Uani 1 1 d U . .
S8 S 0.0890(3) 0.27400(17) 0.07667(18) 0.1049(16) Uani 1 1 d U . .
S9 S 0.0907(2) 0.03005(13) 0.13655(10) 0.0550(8) Uani 1 1 d U . .
S10 S 0.5288(3) 0.0609(2) 0.26529(15) 0.1051(16) Uani 1 1 d U . .
S11 S 0.3770(2) 0.09250(14) 0.15234(11) 0.0619(9) Uani 1 1 d U . .
S12 S 0.1757(3) 0.13583(14) 0.04444(11) 0.0641(9) Uani 1 1 d U . .
S13 S 0.3647(2) 0.24255(14) 0.11252(11) 0.0622(9) Uani 1 1 d U . .
S14 S 0.2826(5) 0.2642(2) -0.01822(15) 0.125(2) Uani 1 1 d U . .
S15 S 0.1124(2) 0.17688(12) 0.15382(10) 0.0474(7) Uani 1 1 d U . .
O1 O -0.1850(9) 0.2607(4) 0.0550(3) 0.105(3) Uani 1 1 d DU . .
N1 N -0.0399(8) 0.3395(5) 0.2589(4) 0.068(3) Uani 1 1 d U . .
N2 N -0.3070(7) 0.5159(4) 0.3652(3) 0.064(3) Uani 1 1 d U . .
N3 N -0.3193(14) 0.3108(7) 0.0291(6) 0.196(9) Uani 1 1 d DU . .
C1 C -0.0706(10) 0.3267(6) 0.2949(5) 0.077(4) Uani 1 1 d U . .
H1 H -0.0566 0.2941 0.3055 0.093 Uiso 1 1 calc R . .
C2 C -0.1218(11) 0.3592(5) 0.3170(5) 0.082(4) Uani 1 1 d U . .
H2 H -0.1434 0.3483 0.3418 0.098 Uiso 1 1 calc R . .
C3 C -0.1421(9) 0.4086(5) 0.3027(4) 0.059(3) Uani 1 1 d U . .
C4 C -0.1051(10) 0.4220(5) 0.2663(4) 0.067(4) Uani 1 1 d U . .
H4 H -0.1132 0.4550 0.2559 0.081 Uiso 1 1 calc R . .
C5 C -0.0555(11) 0.3857(6) 0.2450(5) 0.076(4) Uani 1 1 d U . .
H5 H -0.0328 0.3949 0.2200 0.091 Uiso 1 1 calc R . .
C6 C -0.1953(9) 0.4460(5) 0.3268(4) 0.062(3) Uani 1 1 d U . .
C7 C -0.1695(9) 0.4958(5) 0.3287(4) 0.064(3) Uani 1 1 d U . .
H7 H -0.1144 0.5073 0.3171 0.077 Uiso 1 1 calc R . .
C8 C -0.2280(9) 0.5296(5) 0.3486(4) 0.065(4) Uani 1 1 d U . .
H8 H -0.2098 0.5638 0.3502 0.078 Uiso 1 1 calc R . .
C9 C -0.2751(11) 0.4308(6) 0.3462(5) 0.083(4) Uani 1 1 d U . .
H9 H -0.2927 0.3967 0.3471 0.100 Uiso 1 1 calc R . .
C10 C -0.3277(11) 0.4674(6) 0.3641(5) 0.081(4) Uani 1 1 d U . .
H10 H -0.3823 0.4569 0.3765 0.097 Uiso 1 1 calc R . .
C11 C -0.0102(14) 0.1929(6) 0.3040(6) 0.093(4) Uani 1 1 d U . .
C12 C 0.0181(18) 0.1747(9) 0.3444(7) 0.149(7) Uani 1 1 d U . .
H12 H 0.0845 0.1725 0.3565 0.179 Uiso 1 1 calc R . .
C13 C -0.061(2) 0.1598(12) 0.3660(8) 0.186(9) Uani 1 1 d U . .
H13 H -0.0443 0.1487 0.3936 0.223 Uiso 1 1 calc R . .
C14 C -0.161(2) 0.1600(12) 0.3504(8) 0.172(9) Uani 1 1 d U . .
H14 H -0.2104 0.1469 0.3650 0.206 Uiso 1 1 calc R . .
C15 C -0.1811(15) 0.1810(8) 0.3120(7) 0.129(6) Uani 1 1 d U . .
H15 H -0.2474 0.1862 0.3009 0.155 Uiso 1 1 calc R . .
C16 C -0.1099(13) 0.1952(7) 0.2882(6) 0.104(5) Uani 1 1 d U . .
H16 H -0.1290 0.2066 0.2608 0.125 Uiso 1 1 calc R . .
C21 C 0.2387(11) 0.3507(6) 0.2322(5) 0.074(3) Uani 1 1 d U . .
C22 C 0.2628(11) 0.3289(6) 0.2706(5) 0.085(4) Uani 1 1 d U . .
H22 H 0.2412 0.2962 0.2757 0.102 Uiso 1 1 calc R . .
C23 C 0.3227(14) 0.3573(7) 0.3036(6) 0.115(5) Uani 1 1 d U . .
H23 H 0.3428 0.3426 0.3298 0.138 Uiso 1 1 calc R . .
C24 C 0.3498(15) 0.4071(9) 0.2953(8) 0.124(6) Uani 1 1 d U . .
H24 H 0.3887 0.4258 0.3160 0.149 Uiso 1 1 calc R . .
C25 C 0.3205(17) 0.4274(8) 0.2586(8) 0.130(7) Uani 1 1 d U . .
H25 H 0.3360 0.4612 0.2540 0.157 Uiso 1 1 calc R . .
C26 C 0.2678(13) 0.4002(6) 0.2268(6) 0.105(5) Uani 1 1 d U . .
H26 H 0.2509 0.4155 0.2006 0.125 Uiso 1 1 calc R . .
C31 C -0.1587(12) 0.3222(6) 0.1469(5) 0.078(4) Uani 1 1 d U . .
C32 C -0.2573(13) 0.3334(8) 0.1433(5) 0.110(5) Uani 1 1 d U . .
H32 H -0.3029 0.3096 0.1505 0.131 Uiso 1 1 calc R . .
C33 C -0.2881(17) 0.3810(10) 0.1286(7) 0.139(7) Uani 1 1 d U . .
H33 H -0.3546 0.3902 0.1275 0.167 Uiso 1 1 calc R . .
C34 C -0.223(2) 0.4140(9) 0.1160(8) 0.146(8) Uani 1 1 d U . .
H34 H -0.2453 0.4446 0.1035 0.176 Uiso 1 1 calc R . .
C35 C -0.1299(17) 0.4033(7) 0.1213(7) 0.127(6) Uani 1 1 d U . .
H35 H -0.0847 0.4281 0.1156 0.152 Uiso 1 1 calc R . .
C36 C -0.0937(14) 0.3555(6) 0.1355(5) 0.093(5) Uani 1 1 d U . .
H36 H -0.0266 0.3474 0.1369 0.112 Uiso 1 1 calc R . .
C41 C -0.1120(9) 0.0569(6) 0.2357(4) 0.066(3) Uani 1 1 d U . .
C42 C -0.1834(11) 0.0576(7) 0.2625(5) 0.089(4) Uani 1 1 d U . .
H42 H -0.2234 0.0862 0.2634 0.106 Uiso 1 1 calc R . .
C43 C -0.1963(13) 0.0166(9) 0.2879(5) 0.110(5) Uani 1 1 d U . .
H43 H -0.2400 0.0190 0.3078 0.132 Uiso 1 1 calc R . .
C44 C -0.1448(12) -0.0281(9) 0.2841(6) 0.116(6) Uani 1 1 d U . .
H44 H -0.1580 -0.0571 0.2990 0.139 Uiso 1 1 calc R . .
C45 C -0.0738(11) -0.0284(7) 0.2578(6) 0.105(5) Uani 1 1 d U . .
H45 H -0.0352 -0.0574 0.2565 0.126 Uiso 1 1 calc R . .
C46 C -0.0573(11) 0.0132(6) 0.2329(5) 0.081(4) Uani 1 1 d U . .
H46 H -0.0098 0.0115 0.2146 0.097 Uiso 1 1 calc R . .
C51 C 0.4838(9) 0.2273(6) 0.2361(4) 0.063(3) Uani 1 1 d U . .
C52 C 0.5540(10) 0.2029(6) 0.2171(5) 0.079(4) Uani 1 1 d U . .
H52 H 0.5392 0.1717 0.2040 0.095 Uiso 1 1 calc R . .
C53 C 0.6453(11) 0.2237(8) 0.2172(6) 0.104(5) Uani 1 1 d U . .
H53 H 0.6931 0.2053 0.2053 0.124 Uiso 1 1 calc R . .
C54 C 0.6698(12) 0.2695(8) 0.2336(5) 0.101(5) Uani 1 1 d U . .
H54 H 0.7329 0.2829 0.2325 0.122 Uiso 1 1 calc R . .
C55 C 0.6025(11) 0.2959(7) 0.2516(5) 0.098(5) Uani 1 1 d U . .
H55 H 0.6178 0.3284 0.2621 0.117 Uiso 1 1 calc R . .
C56 C 0.5067(10) 0.2742(6) 0.2547(5) 0.080(4) Uani 1 1 d U . .
H56 H 0.4612 0.2912 0.2689 0.096 Uiso 1 1 calc R . .
C61 C 0.2115(8) 0.0731(6) 0.3050(3) 0.095(5) Uani 1 1 d GDU . .
C62 C 0.1241(7) 0.0628(6) 0.3216(4) 0.130(6) Uani 1 1 d GDU . .
H62 H 0.0642 0.0596 0.3037 0.156 Uiso 1 1 calc R . .
C63 C 0.1264(10) 0.0573(7) 0.3648(4) 0.161(8) Uani 1 1 d GDU . .
H63 H 0.0680 0.0504 0.3759 0.193 Uiso 1 1 calc R . .
C64 C 0.2160(13) 0.0620(8) 0.3915(3) 0.223(11) Uani 1 1 d GDU . .
H64 H 0.2176 0.0583 0.4204 0.268 Uiso 1 1 calc R . .
C65 C 0.3034(10) 0.0724(9) 0.3749(4) 0.266(11) Uani 1 1 d GDU . .
H65 H 0.3633 0.0756 0.3927 0.319 Uiso 1 1 calc R . .
C66 C 0.3011(7) 0.0779(8) 0.3316(4) 0.234(10) Uani 1 1 d GDU . .
H66 H 0.3595 0.0848 0.3205 0.281 Uiso 1 1 calc R . .
C71 C -0.2491(9) 0.1395(5) 0.0709(4) 0.054(3) Uani 1 1 d U . .
C72 C -0.2962(9) 0.1564(6) 0.1036(4) 0.067(4) Uani 1 1 d U . .
H72 H -0.2581 0.1673 0.1284 0.080 Uiso 1 1 calc R . .
C73 C -0.4017(11) 0.1577(6) 0.1004(5) 0.084(4) Uani 1 1 d U . .
H73 H -0.4320 0.1677 0.1234 0.101 Uiso 1 1 calc R . .
C74 C -0.4569(12) 0.1447(7) 0.0645(6) 0.100(5) Uani 1 1 d U . .
H74 H -0.5260 0.1453 0.0625 0.120 Uiso 1 1 calc R . .
C75 C -0.4120(12) 0.1301(9) 0.0295(6) 0.133(7) Uani 1 1 d U . .
H75 H -0.4500 0.1241 0.0035 0.160 Uiso 1 1 calc R . .
C76 C -0.3063(11) 0.1248(7) 0.0351(5) 0.107(6) Uani 1 1 d U . .
H76 H -0.2760 0.1108 0.0134 0.129 Uiso 1 1 calc R . .
C81 C 0.0637(13) 0.3283(5) 0.0486(6) 0.143(6) Uani 1 1 d GU . .
C82 C -0.0062(14) 0.3287(6) 0.0125(6) 0.211(9) Uani 1 1 d GU . .
H82 H -0.0324 0.2982 0.0011 0.253 Uiso 1 1 calc R . .
C83 C -0.0369(13) 0.3746(9) -0.0065(6) 0.252(12) Uani 1 1 d GU . .
H83 H -0.0836 0.3749 -0.0307 0.302 Uiso 1 1 calc R . .
C84 C 0.0022(16) 0.4201(6) 0.0106(7) 0.274(13) Uani 1 1 d GU . .
H84 H -0.0183 0.4509 -0.0021 0.328 Uiso 1 1 calc R . .
C85 C 0.0721(17) 0.4197(5) 0.0468(7) 0.234(11) Uani 1 1 d GU . .
H85 H 0.0983 0.4502 0.0582 0.281 Uiso 1 1 calc R . .
C86 C 0.1028(13) 0.3738(7) 0.0658(5) 0.207(9) Uani 1 1 d GU . .
H86 H 0.1495 0.3735 0.0900 0.248 Uiso 1 1 calc R . .
C91 C 0.0831(9) -0.0162(5) 0.0946(4) 0.055(3) Uani 1 1 d U . .
C92 C 0.1564(11) -0.0509(5) 0.0959(5) 0.071(4) Uani 1 1 d U . .
H92 H 0.2096 -0.0489 0.1175 0.086 Uiso 1 1 calc R . .
C93 C 0.1561(14) -0.0885(6) 0.0674(5) 0.095(5) Uani 1 1 d U . .
H93 H 0.2068 -0.1125 0.0690 0.114 Uiso 1 1 calc R . .
C94 C 0.0724(15) -0.0892(7) 0.0344(6) 0.101(5) Uani 1 1 d U . .
H94 H 0.0674 -0.1145 0.0140 0.121 Uiso 1 1 calc R . .
C95 C 0.0032(14) -0.0542(7) 0.0330(5) 0.098(5) Uani 1 1 d U . .
H95 H -0.0488 -0.0552 0.0108 0.117 Uiso 1 1 calc R . .
C96 C 0.0030(11) -0.0160(6) 0.0627(4) 0.076(4) Uani 1 1 d U . .
H96 H -0.0474 0.0082 0.0612 0.092 Uiso 1 1 calc R . .
C101 C 0.5511(13) 0.0804(9) 0.3164(6) 0.114(6) Uani 1 1 d U . .
C102 C 0.570(2) 0.0490(11) 0.3478(8) 0.171(8) Uani 1 1 d U . .
H102 H 0.5713 0.0144 0.3418 0.205 Uiso 1 1 calc R . .
C103 C 0.587(3) 0.0631(14) 0.3874(9) 0.216(10) Uani 1 1 d U . .
H103 H 0.5922 0.0377 0.4077 0.260 Uiso 1 1 calc R . .
C104 C 0.600(2) 0.1171(13) 0.4026(9) 0.201(10) Uani 1 1 d U . .
H104 H 0.6223 0.1265 0.4304 0.241 Uiso 1 1 calc R . .
C105 C 0.5743(19) 0.1524(11) 0.3686(7) 0.169(8) Uani 1 1 d U . .
H105 H 0.5709 0.1871 0.3739 0.203 Uiso 1 1 calc R . .
C106 C 0.5539(15) 0.1339(9) 0.3273(6) 0.128(6) Uani 1 1 d U . .
H106 H 0.5415 0.1575 0.3055 0.153 Uiso 1 1 calc R . .
C111 C 0.3929(9) 0.0256(6) 0.1446(5) 0.068(3) Uani 1 1 d U . .
C112 C 0.3775(11) -0.0102(6) 0.1743(5) 0.078(4) Uani 1 1 d U . .
H112 H 0.3586 -0.0001 0.1998 0.094 Uiso 1 1 calc R . .
C113 C 0.3898(13) -0.0606(7) 0.1663(7) 0.105(5) Uani 1 1 d U . .
H113 H 0.3799 -0.0844 0.1868 0.126 Uiso 1 1 calc R . .
C114 C 0.4154(13) -0.0764(8) 0.1300(8) 0.113(6) Uani 1 1 d U . .
H114 H 0.4196 -0.1110 0.1245 0.136 Uiso 1 1 calc R . .
C115 C 0.4355(12) -0.0419(8) 0.1008(7) 0.111(6) Uani 1 1 d U . .
H115 H 0.4589 -0.0527 0.0764 0.133 Uiso 1 1 calc R . .
C116 C 0.4213(10) 0.0092(7) 0.1074(5) 0.087(4) Uani 1 1 d U . .
H116 H 0.4309 0.0326 0.0866 0.104 Uiso 1 1 calc R . .
C121 C 0.2495(10) 0.0952(6) 0.0158(4) 0.067(3) Uani 1 1 d U . .
C122 C 0.2492(13) 0.0451(7) 0.0211(5) 0.097(5) Uani 1 1 d U . .
H122 H 0.2147 0.0318 0.0418 0.117 Uiso 1 1 calc R . .
C123 C 0.2982(15) 0.0109(8) -0.0029(6) 0.121(6) Uani 1 1 d U . .
H123 H 0.2972 -0.0240 0.0018 0.146 Uiso 1 1 calc R . .
C124 C 0.3472(14) 0.0313(9) -0.0332(6) 0.118(6) Uani 1 1 d U . .
H124 H 0.3803 0.0099 -0.0497 0.142 Uiso 1 1 calc R . .
C125 C 0.3486(13) 0.0828(8) -0.0398(6) 0.108(5) Uani 1 1 d U . .
H125 H 0.3821 0.0958 -0.0609 0.130 Uiso 1 1 calc R . .
C126 C 0.3005(12) 0.1155(7) -0.0155(5) 0.093(4) Uani 1 1 d U . .
H126 H 0.3021 0.1505 -0.0198 0.111 Uiso 1 1 calc R . .
C131 C 0.3896(8) 0.3080(4) 0.1136(4) 0.075(3) Uani 1 1 d GU . .
C132 C 0.4275(10) 0.3284(5) 0.1526(3) 0.128(6) Uani 1 1 d GU . .
H132 H 0.4393 0.3075 0.1761 0.154 Uiso 1 1 calc R . .
C133 C 0.4478(11) 0.3802(5) 0.1563(4) 0.159(8) Uani 1 1 d GU . .
H133 H 0.4732 0.3939 0.1824 0.191 Uiso 1 1 calc R . .
C134 C 0.4301(12) 0.4115(3) 0.1211(6) 0.169(8) Uani 1 1 d GU . .
H134 H 0.4437 0.4461 0.1236 0.203 Uiso 1 1 calc R . .
C135 C 0.3922(13) 0.3910(5) 0.0822(5) 0.221(11) Uani 1 1 d GU . .
H135 H 0.3804 0.4120 0.0586 0.265 Uiso 1 1 calc R . .
C136 C 0.3719(12) 0.3393(5) 0.0784(3) 0.183(9) Uani 1 1 d GU . .
H136 H 0.3465 0.3256 0.0524 0.219 Uiso 1 1 calc R . .
C141 C 0.2064(14) 0.2378(8) -0.0602(5) 0.114(6) Uani 1 1 d U . .
C142 C 0.2384(16) 0.2391(9) -0.0974(6) 0.127(6) Uani 1 1 d U . .
H142 H 0.2998 0.2535 -0.1002 0.152 Uiso 1 1 calc R . .
C143 C 0.1786(18) 0.2184(9) -0.1326(7) 0.138(7) Uani 1 1 d U . .
H143 H 0.1994 0.2205 -0.1590 0.165 Uiso 1 1 calc R . .
C144 C 0.0929(16) 0.1959(10) -0.1286(7) 0.147(7) Uani 1 1 d U . .
H144 H 0.0536 0.1837 -0.1526 0.177 Uiso 1 1 calc R . .
C145 C 0.0610(16) 0.1901(10) -0.0909(7) 0.152(8) Uani 1 1 d U . .
H145 H 0.0033 0.1719 -0.0881 0.182 Uiso 1 1 calc R . .
C146 C 0.1179(15) 0.2123(9) -0.0567(6) 0.133(7) Uani 1 1 d U . .
H146 H 0.0965 0.2103 -0.0304 0.159 Uiso 1 1 calc R . .
C147 C -0.2182(14) 0.3019(8) 0.0453(6) 0.197(10) Uani 1 1 d DU . .
C148 C -0.372(2) 0.2660(10) 0.0159(14) 0.39(3) Uani 1 1 d DU . .
H14A H -0.3964 0.2683 -0.0136 0.590 Uiso 1 1 calc R . .
H14B H -0.4270 0.2620 0.0315 0.590 Uiso 1 1 calc R . .
H14C H -0.3282 0.2372 0.0209 0.590 Uiso 1 1 calc R . .
C149 C -0.328(2) 0.3603(8) 0.0101(10) 0.32(2) Uani 1 1 d DU . .
H14D H -0.3010 0.3596 -0.0160 0.479 Uiso 1 1 calc R . .
H14E H -0.2929 0.3846 0.0288 0.479 Uiso 1 1 calc R . .
H14F H -0.3975 0.3696 0.0047 0.479 Uiso 1 1 calc R . .
C1S C 0.325(3) 0.217(2) 0.3649(16) 0.165(16) Uani 0.50 1 d PU . .
H1S1 H 0.3078 0.2294 0.3367 0.248 Uiso 0.50 1 calc PR . .
H1S2 H 0.3006 0.1825 0.3663 0.248 Uiso 0.50 1 calc PR . .
H1S3 H 0.3955 0.2173 0.3726 0.248 Uiso 0.50 1 calc PR . .
C2S C 0.308(5) 0.220(3) 0.428(2) 0.28(3) Uani 0.50 1 d PU . .
H2S1 H 0.3710 0.2315 0.4418 0.420 Uiso 0.50 1 calc PR . .
H2S2 H 0.3135 0.1851 0.4194 0.420 Uiso 0.50 1 calc PR . .
H2S3 H 0.2594 0.2218 0.4474 0.420 Uiso 0.50 1 calc PR . .
C3S C 0.187(4) 0.2771(19) 0.3830(17) 0.138(12) Uani 0.50 1 d PU . .
C4S C 0.336(4) 0.4025(11) 0.9652(15) 0.22(2) Uani 0.50 1 d PDU . .
H4S1 H 0.3475 0.3887 0.9387 0.330 Uiso 0.50 1 calc PR . .
H4S2 H 0.2666 0.3983 0.9683 0.330 Uiso 0.50 1 calc PR . .
H4S3 H 0.3762 0.3850 0.9877 0.330 Uiso 0.50 1 calc PR . .
C5S C 0.413(3) 0.4795(16) 0.9357(13) 0.21(2) Uani 0.50 1 d PDU . .
H5S1 H 0.4797 0.4668 0.9386 0.313 Uiso 0.50 1 calc PR . .
H5S2 H 0.4137 0.5157 0.9397 0.313 Uiso 0.50 1 calc PR . .
H5S3 H 0.3792 0.4716 0.9081 0.313 Uiso 0.50 1 calc PR . .
C6S C 0.288(3) 0.4816(15) 0.9881(16) 0.201(18) Uani 0.50 1 d PDU . .
N1S N 0.278(3) 0.2491(19) 0.3940(13) 0.154(12) Uani 0.50 1 d PU . .
N2S N 0.360(3) 0.4559(12) 0.9669(11) 0.197(16) Uani 0.50 1 d PDU . .
O1S O 0.151(3) 0.2897(16) 0.4134(13) 0.201(15) Uani 0.50 1 d PU . .
O2S O 0.315(3) 0.5232(15) 1.0001(13) 0.247(19) Uani 0.50 1 d PDU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.314(11) . ?
Cd1 S2 2.514(4) . ?
Cd1 S3 2.523(4) . ?
Cd1 S1 2.528(4) . ?
Cd2 O1 2.390(11) . ?
Cd2 S8 2.495(4) . ?
Cd2 S3 2.560(4) . ?
Cd2 S7 2.561(3) . ?
Cd2 S15 2.860(3) . ?
Cd3 S15 2.526(3) . ?
Cd3 S13 2.540(3) . ?
Cd3 S5 2.570(4) . ?
Cd3 S2 2.581(4) . ?
Cd4 S6 2.500(4) . ?
Cd4 S15 2.517(3) . ?
Cd4 S1 2.538(4) . ?
Cd4 S4 2.550(3) . ?
Cd5 N2 2.296(10) 2_445 ?
Cd5 S7 2.484(3) . ?
Cd5 S9 2.516(3) . ?
Cd5 S4 2.541(4) . ?
Cd6 S11 2.521(3) . ?
Cd6 S12 2.523(4) . ?
Cd6 S15 2.525(3) . ?
Cd6 S9 2.569(3) . ?
Cd7 S14 2.446(5) . ?
Cd7 S12 2.568(4) . ?
Cd7 S13 2.582(4) . ?
Cd7 S8 2.601(5) . ?
Cd8 S10 2.448(4) . ?
Cd8 S5 2.552(4) . ?
Cd8 S11 2.586(4) . ?
Cd8 S6 2.588(3) . ?
S1 C11 1.764(17) . ?
S2 C21 1.765(15) . ?
S3 C31 1.830(16) . ?
S4 C41 1.790(14) . ?
S5 C51 1.773(13) . ?
S6 C61 1.799(9) . ?
S7 C71 1.783(12) . ?
S8 C81 1.695(12) . ?
S9 C91 1.805(13) . ?
S10 C101 1.70(2) . ?
S11 C111 1.794(15) . ?
S12 C121 1.800(14) . ?
S13 C131 1.751(9) . ?
S14 C141 1.726(19) . ?
O1 C147 1.197(15) . ?
N1 C5 1.299(17) . ?
N1 C1 1.323(16) . ?
N2 C10 1.304(17) . ?
N2 C8 1.310(15) . ?
N2 Cd5 2.296(10) 2_455 ?
N3 C148 1.411(9) . ?
N3 C147 1.416(9) . ?
N3 C149 1.433(9) . ?
C1 C2 1.360(18) . ?
C2 C3 1.391(18) . ?
C3 C4 1.379(17) . ?
C3 C6 1.496(17) . ?
C4 C5 1.397(18) . ?
C6 C7 1.355(17) . ?
C6 C9 1.380(18) . ?
C7 C8 1.403(16) . ?
C9 C10 1.371(18) . ?
C11 C16 1.38(2) . ?
C11 C12 1.38(2) . ?
C12 C13 1.41(3) . ?
C13 C14 1.38(3) . ?
C14 C15 1.34(3) . ?
C15 C16 1.36(2) . ?
C21 C22 1.35(2) . ?
C21 C26 1.38(2) . ?
C22 C23 1.45(2) . ?
C23 C24 1.39(3) . ?
C24 C25 1.30(3) . ?
C25 C26 1.36(2) . ?
C31 C36 1.33(2) . ?
C31 C32 1.36(2) . ?
C32 C33 1.38(3) . ?
C33 C34 1.34(3) . ?
C34 C35 1.28(3) . ?
C35 C36 1.40(2) . ?
C41 C46 1.377(19) . ?
C41 C42 1.380(17) . ?
C42 C43 1.38(2) . ?
C43 C44 1.38(3) . ?
C44 C45 1.36(2) . ?
C45 C46 1.389(19) . ?
C51 C52 1.360(18) . ?
C51 C56 1.387(19) . ?
C52 C53 1.352(19) . ?
C53 C54 1.34(2) . ?
C54 C55 1.34(2) . ?
C55 C56 1.433(19) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C71 C76 1.350(18) . ?
C71 C72 1.374(16) . ?
C72 C73 1.419(18) . ?
C73 C74 1.33(2) . ?
C74 C75 1.40(2) . ?
C75 C76 1.43(2) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C91 C92 1.346(17) . ?
C91 C96 1.384(17) . ?
C92 C93 1.343(19) . ?
C93 C94 1.44(2) . ?
C94 C95 1.31(2) . ?
C95 C96 1.38(2) . ?
C101 C102 1.30(3) . ?
C101 C106 1.45(3) . ?
C102 C103 1.31(3) . ?
C103 C104 1.50(4) . ?
C104 C105 1.44(3) . ?
C105 C106 1.40(3) . ?
C111 C116 1.372(18) . ?
C111 C112 1.37(2) . ?
C112 C113 1.36(2) . ?
C113 C114 1.33(3) . ?
C114 C115 1.36(3) . ?
C115 C116 1.38(2) . ?
C121 C122 1.33(2) . ?
C121 C126 1.401(19) . ?
C122 C123 1.41(2) . ?
C123 C124 1.36(3) . ?
C124 C125 1.37(3) . ?
C125 C126 1.38(2) . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C141 C142 1.32(2) . ?
C141 C146 1.39(2) . ?
C142 C143 1.40(3) . ?
C143 C144 1.33(3) . ?
C144 C145 1.35(3) . ?
C145 C146 1.38(3) . ?
C1S N1S 1.47(6) . ?
C2S N1S 1.35(6) . ?
C3S O1S 1.20(5) . ?
C3S N1S 1.43(6) . ?
C4S N2S 1.443(10) . ?
C5S N2S 1.441(10) . ?
C6S O2S 1.200(10) . ?
C6S N2S 1.443(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 S2 106.7(3) . . ?
N1 Cd1 S3 100.6(3) . . ?
S2 Cd1 S3 112.42(12) . . ?
N1 Cd1 S1 102.3(3) . . ?
S2 Cd1 S1 112.60(13) . . ?
S3 Cd1 S1 119.99(13) . . ?
O1 Cd2 S8 98.4(3) . . ?
O1 Cd2 S3 90.3(3) . . ?
S8 Cd2 S3 115.86(15) . . ?
O1 Cd2 S7 86.7(3) . . ?
S8 Cd2 S7 127.89(15) . . ?
S3 Cd2 S7 115.94(11) . . ?
O1 Cd2 S15 178.5(3) . . ?
S8 Cd2 S15 82.36(13) . . ?
S3 Cd2 S15 90.57(11) . . ?
S7 Cd2 S15 91.86(10) . . ?
S15 Cd3 S13 112.22(11) . . ?
S15 Cd3 S5 107.61(11) . . ?
S13 Cd3 S5 110.38(11) . . ?
S15 Cd3 S2 100.82(11) . . ?
S13 Cd3 S2 116.23(12) . . ?
S5 Cd3 S2 108.92(12) . . ?
S6 Cd4 S15 113.30(11) . . ?
S6 Cd4 S1 112.58(13) . . ?
S15 Cd4 S1 107.56(12) . . ?
S6 Cd4 S4 117.31(12) . . ?
S15 Cd4 S4 98.24(10) . . ?
S1 Cd4 S4 106.57(12) . . ?
N2 Cd5 S7 112.1(3) 2_445 . ?
N2 Cd5 S9 106.4(3) 2_445 . ?
S7 Cd5 S9 118.24(11) . . ?
N2 Cd5 S4 92.5(3) 2_445 . ?
S7 Cd5 S4 114.66(11) . . ?
S9 Cd5 S4 109.74(11) . . ?
S11 Cd6 S12 114.87(12) . . ?
S11 Cd6 S15 113.57(11) . . ?
S12 Cd6 S15 100.33(11) . . ?
S11 Cd6 S9 110.33(12) . . ?
S12 Cd6 S9 116.35(12) . . ?
S15 Cd6 S9 100.05(10) . . ?
S14 Cd7 S12 117.28(16) . . ?
S14 Cd7 S13 114.16(15) . . ?
S12 Cd7 S13 109.25(12) . . ?
S14 Cd7 S8 116.5(2) . . ?
S12 Cd7 S8 101.28(13) . . ?
S13 Cd7 S8 95.70(15) . . ?
S10 Cd8 S5 121.50(15) . . ?
S10 Cd8 S11 104.99(14) . . ?
S5 Cd8 S11 103.42(12) . . ?
S10 Cd8 S6 116.27(16) . . ?
S5 Cd8 S6 103.78(11) . . ?
S11 Cd8 S6 105.09(11) . . ?
C11 S1 Cd1 111.8(6) . . ?
C11 S1 Cd4 101.2(6) . . ?
Cd1 S1 Cd4 94.51(13) . . ?
C21 S2 Cd1 105.0(5) . . ?
C21 S2 Cd3 110.9(5) . . ?
Cd1 S2 Cd3 97.83(12) . . ?
C31 S3 Cd1 102.0(5) . . ?
C31 S3 Cd2 101.4(5) . . ?
Cd1 S3 Cd2 106.97(12) . . ?
C41 S4 Cd5 105.3(5) . . ?
C41 S4 Cd4 106.9(4) . . ?
Cd5 S4 Cd4 95.39(11) . . ?
C51 S5 Cd8 105.6(5) . . ?
C51 S5 Cd3 103.3(5) . . ?
Cd8 S5 Cd3 108.43(13) . . ?
C61 S6 Cd4 102.5(5) . . ?
C61 S6 Cd8 108.4(4) . . ?
Cd4 S6 Cd8 105.24(13) . . ?
C71 S7 Cd5 100.7(4) . . ?
C71 S7 Cd2 107.2(4) . . ?
Cd5 S7 Cd2 105.55(12) . . ?
C81 S8 Cd2 120.2(6) . . ?
C81 S8 Cd7 107.2(5) . . ?
Cd2 S8 Cd7 120.72(18) . . ?
C91 S9 Cd5 109.2(4) . . ?
C91 S9 Cd6 110.0(4) . . ?
Cd5 S9 Cd6 97.50(12) . . ?
C101 S10 Cd8 107.0(6) . . ?
C111 S11 Cd6 101.9(4) . . ?
C111 S11 Cd8 106.7(5) . . ?
Cd6 S11 Cd8 105.77(12) . . ?
C121 S12 Cd6 107.5(5) . . ?
C121 S12 Cd7 112.7(5) . . ?
Cd6 S12 Cd7 105.99(13) . . ?
C131 S13 Cd3 100.2(4) . . ?
C131 S13 Cd7 105.2(4) . . ?
Cd3 S13 Cd7 102.14(12) . . ?
C141 S14 Cd7 107.9(6) . . ?
Cd4 S15 Cd6 102.74(12) . . ?
Cd4 S15 Cd3 104.03(11) . . ?
Cd6 S15 Cd3 99.13(10) . . ?
Cd4 S15 Cd2 120.79(11) . . ?
Cd6 S15 Cd2 114.93(12) . . ?
Cd3 S15 Cd2 112.47(12) . . ?
C147 O1 Cd2 139.1(12) . . ?
C5 N1 C1 118.7(12) . . ?
C5 N1 Cd1 122.2(10) . . ?
C1 N1 Cd1 118.9(10) . . ?
C10 N2 C8 116.3(11) . . ?
C10 N2 Cd5 122.1(9) . 2_455 ?
C8 N2 Cd5 116.6(9) . 2_455 ?
C148 N3 C147 113.2(9) . . ?
C148 N3 C149 128.3(11) . . ?
C147 N3 C149 109.2(9) . . ?
N1 C1 C2 122.6(14) . . ?
C1 C2 C3 120.5(14) . . ?
C4 C3 C2 116.0(12) . . ?
C4 C3 C6 121.8(12) . . ?
C2 C3 C6 122.2(13) . . ?
C3 C4 C5 119.6(14) . . ?
N1 C5 C4 122.5(14) . . ?
C7 C6 C9 118.2(12) . . ?
C7 C6 C3 121.3(12) . . ?
C9 C6 C3 120.4(12) . . ?
C6 C7 C8 118.3(12) . . ?
N2 C8 C7 123.8(12) . . ?
C10 C9 C6 118.2(14) . . ?
N2 C10 C9 125.1(13) . . ?
C16 C11 C12 119.3(18) . . ?
C16 C11 S1 124.0(14) . . ?
C12 C11 S1 116.7(16) . . ?
C11 C12 C13 115(2) . . ?
C14 C13 C12 127(3) . . ?
C15 C14 C13 113(2) . . ?
C14 C15 C16 124(2) . . ?
C15 C16 C11 121(2) . . ?
C22 C21 C26 118.5(16) . . ?
C22 C21 S2 122.3(12) . . ?
C26 C21 S2 119.2(15) . . ?
C21 C22 C23 119.0(17) . . ?
C24 C23 C22 119(2) . . ?
C25 C24 C23 120(2) . . ?
C24 C25 C26 122(2) . . ?
C25 C26 C21 122(2) . . ?
C36 C31 C32 121.2(17) . . ?
C36 C31 S3 121.0(12) . . ?
C32 C31 S3 117.8(15) . . ?
C31 C32 C33 118(2) . . ?
C34 C33 C32 121(2) . . ?
C35 C34 C33 120(2) . . ?
C34 C35 C36 122(2) . . ?
C31 C36 C35 117.7(18) . . ?
C46 C41 C42 118.9(14) . . ?
C46 C41 S4 121.2(10) . . ?
C42 C41 S4 119.9(13) . . ?
C43 C42 C41 121.0(17) . . ?
C42 C43 C44 120.4(17) . . ?
C45 C44 C43 117.9(17) . . ?
C44 C45 C46 122.3(18) . . ?
C41 C46 C45 119.2(14) . . ?
C52 C51 C56 118.9(13) . . ?
C52 C51 S5 123.9(11) . . ?
C56 C51 S5 117.2(10) . . ?
C53 C52 C51 120.4(16) . . ?
C54 C53 C52 122.8(17) . . ?
C53 C54 C55 119.3(16) . . ?
C54 C55 C56 120.1(17) . . ?
C51 C56 C55 118.4(14) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 S6 119.5(7) . . ?
C66 C61 S6 119.9(7) . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
C76 C71 C72 117.9(12) . . ?
C76 C71 S7 118.5(11) . . ?
C72 C71 S7 123.6(10) . . ?
C71 C72 C73 121.6(13) . . ?
C74 C73 C72 119.7(15) . . ?
C73 C74 C75 120.7(15) . . ?
C74 C75 C76 117.8(16) . . ?
C71 C76 C75 121.8(15) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 S8 120.8(13) . . ?
C86 C81 S8 118.5(13) . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C84 C85 C86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C92 C91 C96 121.6(13) . . ?
C92 C91 S9 117.9(10) . . ?
C96 C91 S9 120.4(11) . . ?
C93 C92 C91 123.0(15) . . ?
C92 C93 C94 115.9(17) . . ?
C95 C94 C93 120.2(18) . . ?
C94 C95 C96 123.8(18) . . ?
C95 C96 C91 115.4(16) . . ?
C102 C101 C106 116(2) . . ?
C102 C101 S10 123(2) . . ?
C106 C101 S10 121.2(16) . . ?
C101 C102 C103 124(3) . . ?
C102 C103 C104 125(3) . . ?
C105 C104 C103 111(3) . . ?
C106 C105 C104 119(3) . . ?
C105 C106 C101 124(2) . . ?
C116 C111 C112 118.3(15) . . ?
C116 C111 S11 118.8(13) . . ?
C112 C111 S11 122.9(12) . . ?
C113 C112 C111 120.1(17) . . ?
C114 C113 C112 121(2) . . ?
C113 C114 C115 120(2) . . ?
C114 C115 C116 120.1(19) . . ?
C111 C116 C115 120.1(18) . . ?
C122 C121 C126 118.7(14) . . ?
C122 C121 S12 120.8(12) . . ?
C126 C121 S12 120.2(13) . . ?
C121 C122 C123 123.5(17) . . ?
C124 C123 C122 117.0(19) . . ?
C123 C124 C125 121.2(18) . . ?
C124 C125 C126 120.6(18) . . ?
C125 C126 C121 119.0(17) . . ?
C132 C131 C136 120.0 . . ?
C132 C131 S13 116.4(8) . . ?
C136 C131 S13 123.6(8) . . ?
C133 C132 C131 120.0 . . ?
C132 C133 C134 120.0 . . ?
C133 C134 C135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C135 C136 C131 120.0 . . ?
C142 C141 C146 118.7(19) . . ?
C142 C141 S14 117.1(15) . . ?
C146 C141 S14 124.0(14) . . ?
C141 C142 C143 119(2) . . ?
C144 C143 C142 121(2) . . ?
C143 C144 C145 122(2) . . ?
C144 C145 C146 117(2) . . ?
C145 C146 C141 122.1(19) . . ?
O1 C147 N3 123.7(17) . . ?
O1S C3S N1S 112(6) . . ?
O2S C6S N2S 112.1(12) . . ?
C2S N1S C3S 130(5) . . ?
C2S N1S C1S 94(5) . . ?
C3S N1S C1S 125(4) . . ?
C5S N2S C6S 124(3) . . ?
C5S N2S C4S 121.8(12) . . ?
C6S N2S C4S 107.5(10) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.747
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.142
