# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Darren Johnson'
_publ_contact_author_email       DWJ@UOREGON.EDU

_publ_section_title              
;
Multiple weak supramolecular interactions stabilize a
surprisingly twisted As2L3 assembly
;
loop_
_publ_author_name
'Darren Johnson'
'Brian B. Laird'
'Melanie Pitt'
'Ward H. Thompson'
'Kumar Vanka'
'Lev N Zakharov'

# Attachment 'As2L3_H_calculated.cif'

data_map20
_database_code_depnum_ccdc_archive 'CCDC 685997'

_audit_creation_method           SHELXLTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H42 As2 S6'
_chemical_formula_weight         924.99

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'
As As 0.0499 2.0058 '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'

_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                   14.5184(16)
_cell_length_b                   12.9661(14)
_cell_length_c                   23.094(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.773(2)
_cell_angle_gamma                90.00
_cell_volume                     4162.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4266
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      23.36

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7216
_exptl_absorpt_correction_T_max  0.8603
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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            37996
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         26.99
_reflns_number_total             9082
_reflns_number_gt                6616
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0407P)^2^+0.0178P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9082
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
As1 As 0.74030(2) 0.93508(3) 0.180416(14) 0.02423(9) Uani 1 1 d . . .
As2 As 0.82030(2) 0.61055(3) -0.155687(15) 0.02735(10) Uani 1 1 d . . .
S1 S 0.65010(6) 1.07464(7) 0.18499(4) 0.0332(2) Uani 1 1 d . . .
S2 S 0.90378(7) 0.68292(7) -0.21312(4) 0.0356(2) Uani 1 1 d . . .
S3 S 0.89000(6) 1.00020(7) 0.20211(4) 0.0316(2) Uani 1 1 d . . .
S4 S 0.84581(6) 0.45401(7) -0.18825(4) 0.0332(2) Uani 1 1 d . . .
S5 S 0.76455(6) 0.87792(7) 0.27495(4) 0.0328(2) Uani 1 1 d . . .
S6 S 0.66925(6) 0.63433(8) -0.21398(4) 0.0407(2) Uani 1 1 d . . .
C1 C 0.5803(2) 1.0746(3) 0.10529(14) 0.0309(8) Uani 1 1 d . . .
H1A H 0.5421 1.0102 0.0966 0.037 Uiso 1 1 calc R . .
H1B H 0.5345 1.1331 0.0980 0.037 Uiso 1 1 calc R . .
C2 C 0.6398(2) 1.0827(2) 0.06193(14) 0.0259(7) Uani 1 1 d . . .
C3 C 0.7021(2) 1.1657(2) 0.06356(15) 0.0293(8) Uani 1 1 d . . .
H3A H 0.7092 1.2173 0.0937 0.035 Uiso 1 1 calc R . .
C4 C 0.7530(2) 1.1734(2) 0.02193(15) 0.0305(8) Uani 1 1 d . . .
H4A H 0.7948 1.2306 0.0240 0.037 Uiso 1 1 calc R . .
C5 C 0.7453(2) 1.1004(2) -0.02279(15) 0.0279(7) Uani 1 1 d . . .
C6 C 0.6854(2) 1.0169(2) -0.02379(15) 0.0314(8) Uani 1 1 d . . .
H6A H 0.6790 0.9652 -0.0538 0.038 Uiso 1 1 calc R . .
C7 C 0.6348(2) 1.0077(2) 0.01838(14) 0.0272(7) Uani 1 1 d . . .
H7A H 0.5957 0.9487 0.0174 0.033 Uiso 1 1 calc R . .
C8 C 0.7940(3) 1.1157(3) -0.07216(16) 0.0377(9) Uani 1 1 d . . .
H8A H 0.7469 1.1474 -0.1075 0.045 Uiso 1 1 calc R . .
H8B H 0.8472 1.1656 -0.0573 0.045 Uiso 1 1 calc R . .
C9 C 0.8342(2) 1.0204(2) -0.09342(15) 0.0291(8) Uani 1 1 d . . .
C10 C 0.8112(2) 0.9966(2) -0.15437(15) 0.0308(8) Uani 1 1 d . . .
H10A H 0.7651 1.0373 -0.1827 0.037 Uiso 1 1 calc R . .
C11 C 0.8543(2) 0.9143(2) -0.17468(15) 0.0306(8) Uani 1 1 d . . .
H11A H 0.8374 0.8995 -0.2167 0.037 Uiso 1 1 calc R . .
C12 C 0.9218(2) 0.8531(2) -0.13448(15) 0.0276(7) Uani 1 1 d . . .
C13 C 0.9405(2) 0.8734(3) -0.07334(16) 0.0343(8) Uani 1 1 d . . .
H13A H 0.9833 0.8298 -0.0448 0.041 Uiso 1 1 calc R . .
C14 C 0.8980(2) 0.9560(3) -0.05312(16) 0.0353(8) Uani 1 1 d . . .
H14A H 0.9128 0.9688 -0.0109 0.042 Uiso 1 1 calc R . .
C15 C 0.9772(2) 0.7718(2) -0.15672(16) 0.0340(8) Uani 1 1 d . . .
H15A H 1.0147 0.7310 -0.1216 0.041 Uiso 1 1 calc R . .
H15B H 1.0235 0.8064 -0.1744 0.041 Uiso 1 1 calc R . .
C16 C 0.9203(3) 0.9418(3) 0.13818(16) 0.0369(9) Uani 1 1 d . . .
H16A H 0.8814 0.9760 0.1007 0.044 Uiso 1 1 calc R . .
H16B H 0.9887 0.9570 0.1422 0.044 Uiso 1 1 calc R . .
C17 C 0.9054(2) 0.8264(2) 0.13032(15) 0.0272(7) Uani 1 1 d . . .
C18 C 0.8755(2) 0.7853(3) 0.07293(15) 0.0313(8) Uani 1 1 d . . .
H18A H 0.8627 0.8301 0.0390 0.038 Uiso 1 1 calc R . .
C19 C 0.8635(2) 0.6799(2) 0.06349(15) 0.0299(8) Uani 1 1 d . . .
H19A H 0.8432 0.6539 0.0233 0.036 Uiso 1 1 calc R . .
C20 C 0.8807(2) 0.6122(2) 0.11158(14) 0.0260(7) Uani 1 1 d . . .
C21 C 0.9105(2) 0.6536(3) 0.16938(15) 0.0329(8) Uani 1 1 d . . .
H21A H 0.9228 0.6088 0.2033 0.039 Uiso 1 1 calc R . .
C22 C 0.9226(2) 0.7588(3) 0.17848(15) 0.0349(8) Uani 1 1 d . . .
H22A H 0.9431 0.7850 0.2186 0.042 Uiso 1 1 calc R . .
C23 C 0.8675(2) 0.4958(2) 0.10376(15) 0.0324(8) Uani 1 1 d . . .
H23A H 0.9274 0.4615 0.1275 0.039 Uiso 1 1 calc R . .
H23B H 0.8154 0.4741 0.1209 0.039 Uiso 1 1 calc R . .
C24 C 0.8437(2) 0.4586(2) 0.03932(14) 0.0274(7) Uani 1 1 d . . .
C25 C 0.9142(2) 0.4166(2) 0.01628(15) 0.0289(8) Uani 1 1 d . . .
H25A H 0.9776 0.4074 0.0422 0.035 Uiso 1 1 calc R . .
C26 C 0.8929(2) 0.3881(2) -0.04371(15) 0.0321(8) Uani 1 1 d . . .
H26A H 0.9422 0.3600 -0.0585 0.038 Uiso 1 1 calc R . .
C27 C 0.8010(3) 0.3998(2) -0.08285(15) 0.0325(8) Uani 1 1 d . . .
C28 C 0.7308(2) 0.4414(3) -0.05984(16) 0.0349(8) Uani 1 1 d . . .
H28A H 0.6674 0.4508 -0.0857 0.042 Uiso 1 1 calc R . .
C29 C 0.7524(2) 0.4691(2) 0.00025(16) 0.0318(8) Uani 1 1 d . . .
H29A H 0.7029 0.4963 0.0151 0.038 Uiso 1 1 calc R . .
C30 C 0.7791(3) 0.3737(3) -0.14876(15) 0.0447(10) Uani 1 1 d . . .
H30A H 0.7093 0.3825 -0.1683 0.054 Uiso 1 1 calc R . .
H30B H 0.7952 0.3004 -0.1528 0.054 Uiso 1 1 calc R . .
C31 C 0.6494(2) 0.8130(3) 0.26653(14) 0.0371(9) Uani 1 1 d . . .
H31A H 0.6590 0.7571 0.2969 0.044 Uiso 1 1 calc R . .
H31B H 0.6035 0.8631 0.2751 0.044 Uiso 1 1 calc R . .
C32 C 0.6060(2) 0.7680(3) 0.20462(14) 0.0284(8) Uani 1 1 d . . .
C33 C 0.5251(2) 0.8123(3) 0.16453(15) 0.0315(8) Uani 1 1 d . . .
H33A H 0.4955 0.8703 0.1769 0.038 Uiso 1 1 calc R . .
C34 C 0.4875(2) 0.7726(3) 0.10705(15) 0.0293(8) Uani 1 1 d . . .
H34A H 0.4325 0.8042 0.0803 0.035 Uiso 1 1 calc R . .
C35 C 0.5283(2) 0.6877(2) 0.08755(14) 0.0245(7) Uani 1 1 d . . .
C36 C 0.6093(2) 0.6445(3) 0.12754(15) 0.0322(8) Uani 1 1 d . . .
H36A H 0.6388 0.5865 0.1151 0.039 Uiso 1 1 calc R . .
C37 C 0.6478(2) 0.6836(3) 0.18477(15) 0.0337(8) Uani 1 1 d . . .
H37A H 0.7037 0.6527 0.2111 0.040 Uiso 1 1 calc R . .
C38 C 0.4837(2) 0.6428(3) 0.02545(14) 0.0293(8) Uani 1 1 d . . .
H38A H 0.4155 0.6647 0.0119 0.035 Uiso 1 1 calc R . .
H38B H 0.4842 0.5668 0.0294 0.035 Uiso 1 1 calc R . .
C39 C 0.5291(2) 0.6701(2) -0.02413(14) 0.0238(7) Uani 1 1 d . . .
C40 C 0.4805(2) 0.6424(2) -0.08348(14) 0.0270(7) Uani 1 1 d . . .
H40A H 0.4207 0.6074 -0.0913 0.032 Uiso 1 1 calc R . .
C41 C 0.5168(2) 0.6643(3) -0.13086(14) 0.0291(8) Uani 1 1 d . . .
H41A H 0.4823 0.6431 -0.1706 0.035 Uiso 1 1 calc R . .
C42 C 0.6028(2) 0.7169(2) -0.12145(14) 0.0252(7) Uani 1 1 d . . .
C43 C 0.6522(2) 0.7436(2) -0.06263(14) 0.0277(7) Uani 1 1 d . . .
H43A H 0.7124 0.7779 -0.0549 0.033 Uiso 1 1 calc R . .
C44 C 0.6156(2) 0.7214(2) -0.01453(14) 0.0262(7) Uani 1 1 d . . .
H44A H 0.6504 0.7417 0.0253 0.031 Uiso 1 1 calc R . .
C45 C 0.6395(2) 0.7457(3) -0.17394(15) 0.0330(8) Uani 1 1 d . . .
H45A H 0.6977 0.7890 -0.1589 0.040 Uiso 1 1 calc R . .
H45B H 0.5901 0.7876 -0.2029 0.040 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
As1 0.02390(17) 0.02681(19) 0.02244(18) -0.00102(15) 0.00741(14) -0.00243(14)
As2 0.02849(18) 0.0316(2) 0.02442(19) -0.00145(15) 0.01153(14) -0.00317(15)
S1 0.0340(5) 0.0388(5) 0.0275(5) -0.0079(4) 0.0101(4) 0.0054(4)
S2 0.0435(5) 0.0339(5) 0.0380(5) 0.0007(4) 0.0252(4) -0.0029(4)
S3 0.0290(4) 0.0303(5) 0.0380(5) -0.0090(4) 0.0136(4) -0.0086(4)
S4 0.0396(5) 0.0313(5) 0.0312(5) 0.0005(4) 0.0141(4) 0.0001(4)
S5 0.0283(4) 0.0452(6) 0.0222(4) 0.0025(4) 0.0028(4) -0.0097(4)
S6 0.0294(5) 0.0597(7) 0.0334(5) -0.0161(5) 0.0098(4) 0.0030(4)
C1 0.0241(17) 0.033(2) 0.033(2) 0.0012(16) 0.0049(15) 0.0048(14)
C2 0.0217(16) 0.0277(18) 0.0262(18) 0.0046(15) 0.0036(13) 0.0050(13)
C3 0.0317(18) 0.0265(18) 0.0276(19) -0.0048(15) 0.0050(15) 0.0016(14)
C4 0.0306(18) 0.0230(18) 0.038(2) 0.0033(16) 0.0099(16) -0.0022(14)
C5 0.0303(18) 0.0251(18) 0.0293(19) 0.0041(15) 0.0102(15) 0.0064(14)
C6 0.0371(19) 0.0243(18) 0.033(2) -0.0055(16) 0.0099(16) -0.0022(15)
C7 0.0281(17) 0.0218(17) 0.0296(18) 0.0010(15) 0.0051(14) -0.0018(14)
C8 0.048(2) 0.030(2) 0.039(2) 0.0060(17) 0.0189(18) 0.0008(17)
C9 0.0316(18) 0.0252(18) 0.034(2) 0.0027(16) 0.0147(15) -0.0033(14)
C10 0.0321(19) 0.0270(19) 0.032(2) 0.0072(16) 0.0074(15) 0.0048(15)
C11 0.0316(18) 0.0303(19) 0.0293(19) 0.0039(16) 0.0080(15) 0.0006(15)
C12 0.0249(17) 0.0234(18) 0.038(2) 0.0049(15) 0.0140(15) -0.0012(13)
C13 0.0323(19) 0.032(2) 0.038(2) 0.0098(17) 0.0093(16) 0.0009(15)
C14 0.043(2) 0.038(2) 0.0277(19) 0.0046(17) 0.0148(16) -0.0007(17)
C15 0.0290(18) 0.0238(18) 0.053(2) 0.0047(17) 0.0188(17) -0.0020(14)
C16 0.038(2) 0.036(2) 0.045(2) -0.0096(18) 0.0251(17) -0.0110(16)
C17 0.0228(16) 0.0286(18) 0.034(2) -0.0025(16) 0.0135(14) 0.0003(14)
C18 0.040(2) 0.0275(19) 0.0279(19) 0.0029(16) 0.0124(16) -0.0068(15)
C19 0.0382(19) 0.0288(19) 0.0213(17) -0.0011(15) 0.0065(15) -0.0056(15)
C20 0.0244(16) 0.0268(18) 0.0278(18) 0.0019(15) 0.0092(14) 0.0000(14)
C21 0.042(2) 0.033(2) 0.0228(18) 0.0032(16) 0.0075(15) 0.0092(16)
C22 0.039(2) 0.037(2) 0.0247(19) -0.0051(17) 0.0026(16) 0.0031(16)
C23 0.039(2) 0.0291(19) 0.0287(19) 0.0074(16) 0.0097(16) 0.0023(15)
C24 0.0362(19) 0.0163(16) 0.0279(18) 0.0032(14) 0.0062(15) -0.0083(14)
C25 0.0271(17) 0.0273(19) 0.0307(19) 0.0072(15) 0.0057(15) -0.0010(14)
C26 0.041(2) 0.0232(18) 0.037(2) 0.0034(16) 0.0186(17) -0.0015(15)
C27 0.046(2) 0.0235(18) 0.0274(19) 0.0005(15) 0.0098(17) -0.0127(16)
C28 0.0321(19) 0.032(2) 0.035(2) 0.0043(17) 0.0013(16) -0.0098(15)
C29 0.0305(18) 0.0250(18) 0.041(2) 0.0002(16) 0.0115(16) -0.0038(14)
C30 0.061(3) 0.041(2) 0.031(2) 0.0008(18) 0.0118(19) -0.0219(19)
C31 0.0322(19) 0.055(2) 0.0252(19) -0.0024(17) 0.0105(15) -0.0176(17)
C32 0.0299(18) 0.035(2) 0.0218(17) 0.0031(15) 0.0105(14) -0.0129(15)
C33 0.0270(18) 0.036(2) 0.033(2) -0.0067(17) 0.0118(15) -0.0006(15)
C34 0.0247(17) 0.0330(19) 0.0270(18) -0.0003(16) 0.0026(14) 0.0018(14)
C35 0.0221(16) 0.0263(18) 0.0248(17) 0.0019(14) 0.0066(13) -0.0044(13)
C36 0.0351(19) 0.0235(18) 0.036(2) -0.0018(16) 0.0068(16) 0.0019(14)
C37 0.0283(18) 0.034(2) 0.034(2) 0.0104(17) 0.0015(15) 0.0006(15)
C38 0.0287(18) 0.0313(19) 0.0273(19) -0.0026(15) 0.0070(15) -0.0031(14)
C39 0.0228(16) 0.0211(17) 0.0281(18) -0.0032(14) 0.0084(14) 0.0023(13)
C40 0.0214(16) 0.0299(19) 0.0297(19) -0.0038(15) 0.0073(14) -0.0055(13)
C41 0.0255(17) 0.037(2) 0.0220(18) -0.0043(15) 0.0019(14) -0.0041(14)
C42 0.0248(17) 0.0226(17) 0.0286(18) -0.0038(14) 0.0085(14) 0.0059(13)
C43 0.0217(16) 0.0243(18) 0.036(2) -0.0056(15) 0.0072(15) -0.0012(13)
C44 0.0216(16) 0.0274(18) 0.0278(18) -0.0034(15) 0.0039(14) -0.0006(13)
C45 0.0288(18) 0.039(2) 0.034(2) -0.0047(17) 0.0128(16) 0.0004(15)

_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
As1 S5 2.2351(9) . ?
As1 S3 2.2492(9) . ?
As1 S1 2.2540(9) . ?
As2 S4 2.2323(9) . ?
As2 S6 2.2389(10) . ?
As2 S2 2.2443(9) . ?
S1 C1 1.827(3) . ?
S2 C15 1.833(3) . ?
S3 C16 1.823(3) . ?
S4 C30 1.834(3) . ?
S5 C31 1.831(3) . ?
S6 C45 1.832(3) . ?
C1 C2 1.504(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.385(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.376(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(4) . ?
C5 C8 1.519(4) . ?
C6 C7 1.384(4) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.508(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.385(4) . ?
C9 C14 1.387(4) . ?
C10 C11 1.385(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.384(4) . ?
C12 C15 1.503(4) . ?
C13 C14 1.383(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.516(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.377(4) . ?
C17 C22 1.381(4) . ?
C18 C19 1.387(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(4) . ?
C20 C23 1.525(4) . ?
C21 C22 1.384(5) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.507(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.378(4) . ?
C24 C25 1.394(4) . ?
C25 C26 1.380(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.387(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(5) . ?
C27 C30 1.501(4) . ?
C28 C29 1.379(4) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.504(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.393(4) . ?
C32 C37 1.391(5) . ?
C33 C34 1.380(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.385(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.386(4) . ?
C35 C38 1.510(4) . ?
C36 C37 1.375(4) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.519(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.381(4) . ?
C39 C40 1.395(4) . ?
C40 C41 1.373(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.384(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.385(4) . ?
C42 C45 1.506(4) . ?
C43 C44 1.394(4) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

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
S5 As1 S3 92.13(3) . . ?
S5 As1 S1 98.64(3) . . ?
S3 As1 S1 103.02(3) . . ?
S4 As2 S6 98.72(4) . . ?
S4 As2 S2 90.61(3) . . ?
S6 As2 S2 100.92(4) . . ?
C1 S1 As1 96.51(11) . . ?
C15 S2 As2 98.34(11) . . ?
C16 S3 As1 96.17(11) . . ?
C30 S4 As2 100.72(13) . . ?
C31 S5 As1 99.62(11) . . ?
C45 S6 As2 97.90(11) . . ?
C2 C1 S1 114.3(2) . . ?
C2 C1 H1A 108.7 . . ?
S1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C7 C2 C3 117.3(3) . . ?
C7 C2 C1 120.9(3) . . ?
C3 C2 C1 121.8(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 C8 121.1(3) . . ?
C6 C5 C8 121.1(3) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C2 121.5(3) . . ?
C6 C7 H7A 119.2 . . ?
C2 C7 H7A 119.2 . . ?
C9 C8 C5 116.4(3) . . ?
C9 C8 H8A 108.2 . . ?
C5 C8 H8A 108.2 . . ?
C9 C8 H8B 108.2 . . ?
C5 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C14 117.8(3) . . ?
C10 C9 C8 120.8(3) . . ?
C14 C9 C8 121.4(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C15 121.0(3) . . ?
C11 C12 C15 121.1(3) . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
C12 C15 S2 115.2(2) . . ?
C12 C15 H15A 108.5 . . ?
S2 C15 H15A 108.5 . . ?
C12 C15 H15B 108.5 . . ?
S2 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 S3 116.6(2) . . ?
C17 C16 H16A 108.1 . . ?
S3 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
S3 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C18 C17 C22 117.6(3) . . ?
C18 C17 C16 119.5(3) . . ?
C22 C17 C16 122.9(3) . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C21 117.5(3) . . ?
C19 C20 C23 123.1(3) . . ?
C21 C20 C23 119.4(3) . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C21 C22 C17 121.2(3) . . ?
C21 C22 H22A 119.4 . . ?
C17 C22 H22A 119.4 . . ?
C24 C23 C20 114.8(3) . . ?
C24 C23 H23A 108.6 . . ?
C20 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C20 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C29 C24 C25 117.5(3) . . ?
C29 C24 C23 121.2(3) . . ?
C25 C24 C23 121.2(3) . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C27 121.3(3) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C28 C27 C26 117.9(3) . . ?
C28 C27 C30 120.8(3) . . ?
C26 C27 C30 121.2(3) . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C24 122.0(3) . . ?
C28 C29 H29A 119.0 . . ?
C24 C29 H29A 119.0 . . ?
C27 C30 S4 112.9(2) . . ?
C27 C30 H30A 109.0 . . ?
S4 C30 H30A 109.0 . . ?
C27 C30 H30B 109.0 . . ?
S4 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 S5 113.5(2) . . ?
C32 C31 H31A 108.9 . . ?
S5 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
S5 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C37 118.0(3) . . ?
C33 C32 C31 120.9(3) . . ?
C37 C32 C31 121.0(3) . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 121.4(3) . . ?
C33 C34 H34A 119.3 . . ?
C35 C34 H34A 119.3 . . ?
C34 C35 C36 117.7(3) . . ?
C34 C35 C38 120.6(3) . . ?
C36 C35 C38 121.7(3) . . ?
C37 C36 C35 121.5(3) . . ?
C37 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
C36 C37 C32 120.8(3) . . ?
C36 C37 H37A 119.6 . . ?
C32 C37 H37A 119.6 . . ?
C35 C38 C39 117.7(3) . . ?
C35 C38 H38A 107.9 . . ?
C39 C38 H38A 107.9 . . ?
C35 C38 H38B 107.9 . . ?
C39 C38 H38B 107.9 . . ?
H38A C38 H38B 107.2 . . ?
C44 C39 C40 117.4(3) . . ?
C44 C39 C38 124.3(3) . . ?
C40 C39 C38 118.3(3) . . ?
C41 C40 C39 121.9(3) . . ?
C41 C40 H40A 119.1 . . ?
C39 C40 H40A 119.1 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H41A 119.6 . . ?
C42 C41 H41A 119.6 . . ?
C41 C42 C43 117.8(3) . . ?
C41 C42 C45 120.6(3) . . ?
C43 C42 C45 121.6(3) . . ?
C42 C43 C44 121.4(3) . . ?
C42 C43 H43A 119.3 . . ?
C44 C43 H43A 119.3 . . ?
C39 C44 C43 120.7(3) . . ?
C39 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C42 C45 S6 113.6(2) . . ?
C42 C45 H45A 108.8 . . ?
S6 C45 H45A 108.8 . . ?
C42 C45 H45B 108.8 . . ?
S6 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?

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
S5 As1 S1 C1 -150.14(11) . . . . ?
S3 As1 S1 C1 115.63(11) . . . . ?
S4 As2 S2 C15 -134.27(11) . . . . ?
S6 As2 S2 C15 126.72(11) . . . . ?
S5 As1 S3 C16 130.32(12) . . . . ?
S1 As1 S3 C16 -130.30(12) . . . . ?
S6 As2 S4 C30 -77.09(13) . . . . ?
S2 As2 S4 C30 -178.23(13) . . . . ?
S3 As1 S5 C31 -176.89(13) . . . . ?
S1 As1 S5 C31 79.59(13) . . . . ?
S4 As2 S6 C45 166.48(11) . . . . ?
S2 As2 S6 C45 -101.19(11) . . . . ?
As1 S1 C1 C2 -58.3(2) . . . . ?
S1 C1 C2 C7 122.3(3) . . . . ?
S1 C1 C2 C3 -57.9(4) . . . . ?
C7 C2 C3 C4 2.3(5) . . . . ?
C1 C2 C3 C4 -177.5(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C3 C4 C5 C8 173.7(3) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C8 C5 C6 C7 -174.6(3) . . . . ?
C5 C6 C7 C2 1.9(5) . . . . ?
C3 C2 C7 C6 -3.2(5) . . . . ?
C1 C2 C7 C6 176.6(3) . . . . ?
C4 C5 C8 C9 143.9(3) . . . . ?
C6 C5 C8 C9 -41.3(5) . . . . ?
C5 C8 C9 C10 128.4(3) . . . . ?
C5 C8 C9 C14 -54.1(4) . . . . ?
C14 C9 C10 C11 -3.3(5) . . . . ?
C8 C9 C10 C11 174.3(3) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C10 C11 C12 C13 3.6(5) . . . . ?
C10 C11 C12 C15 -172.8(3) . . . . ?
C11 C12 C13 C14 -4.1(5) . . . . ?
C15 C12 C13 C14 172.3(3) . . . . ?
C12 C13 C14 C9 0.9(5) . . . . ?
C10 C9 C14 C13 2.8(5) . . . . ?
C8 C9 C14 C13 -174.8(3) . . . . ?
C13 C12 C15 S2 132.9(3) . . . . ?
C11 C12 C15 S2 -50.8(4) . . . . ?
As2 S2 C15 C12 -63.2(2) . . . . ?
As1 S3 C16 C17 -52.5(3) . . . . ?
S3 C16 C17 C18 144.9(3) . . . . ?
S3 C16 C17 C22 -36.6(4) . . . . ?
C22 C17 C18 C19 -0.4(5) . . . . ?
C16 C17 C18 C19 178.2(3) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C18 C19 C20 C23 179.3(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C23 C20 C21 C22 -179.5(3) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C18 C17 C22 C21 0.2(5) . . . . ?
C16 C17 C22 C21 -178.3(3) . . . . ?
C19 C20 C23 C24 5.8(4) . . . . ?
C21 C20 C23 C24 -174.7(3) . . . . ?
C20 C23 C24 C29 -77.0(4) . . . . ?
C20 C23 C24 C25 100.0(3) . . . . ?
C29 C24 C25 C26 0.9(5) . . . . ?
C23 C24 C25 C26 -176.3(3) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C25 C26 C27 C30 177.0(3) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C30 C27 C28 C29 -177.3(3) . . . . ?
C27 C28 C29 C24 1.1(5) . . . . ?
C25 C24 C29 C28 -1.2(5) . . . . ?
C23 C24 C29 C28 175.9(3) . . . . ?
C28 C27 C30 S4 114.1(3) . . . . ?
C26 C27 C30 S4 -62.6(4) . . . . ?
As2 S4 C30 C27 -47.5(3) . . . . ?
As1 S5 C31 C32 31.5(3) . . . . ?
S5 C31 C32 C33 -108.2(3) . . . . ?
S5 C31 C32 C37 69.1(4) . . . . ?
C37 C32 C33 C34 0.5(5) . . . . ?
C31 C32 C33 C34 177.8(3) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C33 C34 C35 C38 177.4(3) . . . . ?
C34 C35 C36 C37 0.4(5) . . . . ?
C38 C35 C36 C37 -177.8(3) . . . . ?
C35 C36 C37 C32 0.5(5) . . . . ?
C33 C32 C37 C36 -1.0(5) . . . . ?
C31 C32 C37 C36 -178.3(3) . . . . ?
C34 C35 C38 C39 100.8(4) . . . . ?
C36 C35 C38 C39 -81.0(4) . . . . ?
C35 C38 C39 C44 9.1(5) . . . . ?
C35 C38 C39 C40 -170.4(3) . . . . ?
C44 C39 C40 C41 0.4(5) . . . . ?
C38 C39 C40 C41 179.9(3) . . . . ?
C39 C40 C41 C42 -1.3(5) . . . . ?
C40 C41 C42 C43 2.0(5) . . . . ?
C40 C41 C42 C45 -176.7(3) . . . . ?
C41 C42 C43 C44 -1.9(5) . . . . ?
C45 C42 C43 C44 176.8(3) . . . . ?
C40 C39 C44 C43 -0.3(5) . . . . ?
C38 C39 C44 C43 -179.9(3) . . . . ?
C42 C43 C44 C39 1.2(5) . . . . ?
C41 C42 C45 S6 -64.6(4) . . . . ?
C43 C42 C45 S6 116.8(3) . . . . ?
As2 S6 C45 C42 -86.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.083