# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1985843'
loop_
_audit_author_name
_audit_author_address
'Jason Dutton'
;La Trobe University
Australia
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20.67 H18 Cl F3 N1.67 O3 S Sb0.67'
_chemical_formula_weight         543.38

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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmc2(1)

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

_cell_length_a                   22.579(5)
_cell_length_b                   18.004(4)
_cell_length_c                   17.445(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7092(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19013
_cell_measurement_theta_min      4.2990
_cell_measurement_theta_max      29.4370

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3260
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8032
_exptl_absorpt_correction_T_max  0.9030
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46933
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7332
_reflns_number_gt                6848
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXP
_computing_publication_material  SHELXP

_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. 
Disordered solvent was present that could not be modelled. The voids were 150 A^3 and contained 50 electrons according the the PLATON program, thus are presumed to be chloroform. The electron density was removed from the .hkl file using the SQUEEZE function. 
;

_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)+(0.0475P)²+29.2056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_number_reflns         7332
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.004
_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
Sb1 Sb 1.255813(9) 1.171653(13) 0.78907(2) 0.02058(8) Uani 1 1 d . . .
S1 S 0.75559(5) 0.97557(8) 0.91017(7) 0.0339(3) Uani 1 1 d . . .
C6 C 1.14112(15) 1.0790(2) 0.7877(4) 0.0270(8) Uani 1 1 d . . .
H6A H 1.1407 1.0864 0.8416 0.032 Uiso 1 1 calc R . .
N1 N 1.32344(16) 1.1021(2) 0.7246(2) 0.0235(8) Uani 1 1 d . . .
O1 O 0.74550(14) 1.0517(2) 0.8876(2) 0.0357(8) Uani 1 1 d . . .
C22 C 1.18831(19) 1.0935(2) 0.6647(3) 0.0250(9) Uani 1 1 d . . .
H22A H 1.2207 1.1104 0.6347 0.030 Uiso 1 1 calc R . .
F25 F 0.6858(2) 1.0048(3) 1.0246(3) 0.101(2) Uani 1 1 d . . .
C28 C 1.1445(2) 1.2677(3) 0.8379(3) 0.0317(11) Uani 1 1 d . . .
H28A H 1.1475 1.2831 0.7860 0.038 Uiso 1 1 calc R . .
C32 C 1.1410(2) 1.0583(3) 0.6301(3) 0.0309(10) Uani 1 1 d . . .
H32A H 1.1408 1.0513 0.5761 0.037 Uiso 1 1 calc R . .
C1 C 1.18821(19) 1.1041(2) 0.7447(2) 0.0241(9) Uani 1 1 d . . .
F34 F 0.6954(2) 0.8887(2) 1.0006(3) 0.0771(13) Uani 1 1 d . . .
C37 C 1.0975(2) 1.2927(3) 0.8812(3) 0.0329(10) Uani 1 1 d . . .
H37A H 1.0681 1.3239 0.8594 0.039 Uiso 1 1 calc R . .
C38 C 1.1828(2) 1.2018(3) 0.9401(3) 0.0320(10) Uani 1 1 d . . .
H38A H 1.2125 1.1702 0.9607 0.038 Uiso 1 1 calc R . .
N2 N 1.18616(16) 1.2228(2) 0.8661(2) 0.0238(7) Uani 1 1 d . . .
C50 C 1.0936(2) 1.0330(3) 0.6740(3) 0.0346(11) Uani 1 1 d . . .
H50A H 1.0611 1.0090 0.6500 0.042 Uiso 1 1 calc R . .
C54 C 1.0940(2) 1.0428(3) 0.7518(3) 0.0337(11) Uani 1 1 d . . .
H54A H 1.0618 1.0248 0.7817 0.040 Uiso 1 1 calc R . .
C55 C 1.0945(2) 1.2712(3) 0.9572(3) 0.0356(11) Uani 1 1 d . . .
H55A H 1.0630 1.2881 0.9889 0.043 Uiso 1 1 calc R . .
C58 C 1.1373(2) 1.2251(3) 0.9865(3) 0.0346(11) Uani 1 1 d . . .
H58A H 1.1354 1.2094 1.0385 0.041 Uiso 1 1 calc R . .
C61 C 0.6912(3) 0.9562(4) 0.9692(4) 0.0546(17) Uani 1 1 d . . .
C73 C 1.3694(3) 1.1342(3) 0.6889(3) 0.0343(13) Uani 1 1 d . . .
H73A H 1.3720 1.1869 0.6881 0.041 Uiso 1 1 calc R . .
O10 O 0.7504(2) 0.9230(3) 0.8494(3) 0.0640(15) Uani 1 1 d . . .
C3 C 1.26210(19) 1.2631(2) 0.7138(2) 0.0228(9) Uani 1 1 d . . .
C71 C 1.3201(2) 1.0281(3) 0.7260(3) 0.0304(10) Uani 1 1 d . . .
H71A H 1.2868 1.0052 0.7495 0.036 Uiso 1 1 calc R . .
C106 C 1.4100(2) 1.0172(3) 0.6563(3) 0.0414(12) Uani 1 1 d . . .
H10A H 1.4397 0.9878 0.6324 0.050 Uiso 1 1 calc R . .
C105 C 1.3183(2) 1.2653(3) 0.9052(3) 0.0309(10) Uani 1 1 d . . .
H10B H 1.2884 1.2993 0.8899 0.037 Uiso 1 1 calc R . .
C2 C 1.31987(19) 1.1949(3) 0.8749(3) 0.0266(9) Uani 1 1 d . . .
C103 C 1.3629(2) 0.9842(3) 0.6948(3) 0.0370(11) Uani 1 1 d . . .
H10C H 1.3607 0.9317 0.6992 0.044 Uiso 1 1 calc R . .
C102 C 1.3098(2) 1.3098(3) 0.7194(3) 0.0315(10) Uani 1 1 d . . .
H10D H 1.3396 1.2999 0.7563 0.038 Uiso 1 1 calc R . .
C101 C 1.2198(2) 1.2759(3) 0.6572(3) 0.0289(10) Uani 1 1 d . . .
H10E H 1.1873 1.2429 0.6518 0.035 Uiso 1 1 calc R . .
S2 S 1.0000 0.80542(9) 0.65543(10) 0.0280(3) Uani 1 2 d S . .
F16 F 0.64208(16) 0.9578(2) 0.9279(3) 0.0802(14) Uani 1 1 d . . .
O17 O 0.8042(2) 0.9651(3) 0.9614(3) 0.0726(15) Uani 1 1 d . . .
C202 C 1.2252(2) 1.3366(3) 0.6086(3) 0.0342(11) Uani 1 1 d . . .
H20A H 1.1960 1.3453 0.5703 0.041 Uiso 1 1 calc R . .
Cl4 Cl 1.0000 1.12539(15) 0.90794(16) 0.0692(7) Uani 1 2 d S . .
Cl3 Cl 0.93548(13) 1.0028(2) 0.96227(15) 0.1446(16) Uani 1 1 d . . .
C305 C 1.4126(2) 1.0938(3) 0.6536(4) 0.0419(12) Uani 1 1 d . . .
H30A H 1.4440 1.1180 0.6275 0.050 Uiso 1 1 calc R . .
C304 C 1.3153(3) 1.3712(3) 0.6723(3) 0.0387(12) Uani 1 1 d . . .
H30B H 1.3479 1.4041 0.6784 0.046 Uiso 1 1 calc R . .
O16 O 1.0000 0.8827(4) 0.6426(5) 0.092(3) Uani 1 2 d S . .
C303 C 1.2728(3) 1.3846(3) 0.6156(3) 0.0399(12) Uani 1 1 d . . .
H30C H 1.2766 1.4261 0.5824 0.048 Uiso 1 1 calc R . .
C302 C 1.0000 1.0504(6) 0.9739(5) 0.051(2) Uani 1 2 d S . .
H30E H 1.0000 1.0718 1.0268 0.061 Uiso 1 2 calc SR . .
C301 C 1.3614(3) 1.2866(3) 0.9590(3) 0.0435(13) Uani 1 1 d . . .
H30D H 1.3614 1.3353 0.9800 0.052 Uiso 1 1 calc R . .
C403 C 1.4049(2) 1.1643(3) 0.9507(4) 0.0434(13) Uani 1 1 d . . .
H40A H 1.4336 1.1292 0.9673 0.052 Uiso 1 1 calc R . .
C402 C 1.4045(3) 1.2348(4) 0.9813(3) 0.0464(14) Uani 1 1 d . . .
H40B H 1.4338 1.2485 1.0179 0.056 Uiso 1 1 calc R . .
C401 C 1.3633(2) 1.1442(3) 0.8954(3) 0.0299(11) Uani 1 1 d . . .
H40C H 1.3647 1.0966 0.8721 0.036 Uiso 1 1 calc R . .
O501 O 0.9474(2) 0.7697(4) 0.6356(3) 0.0822(18) Uani 1 1 d . . .
F1 F 0.95374(18) 0.8336(4) 0.7922(3) 0.114(2) Uani 1 1 d . . .
C501 C 1.0000 0.8042(6) 0.7600(5) 0.056(2) Uani 1 2 d S . .
F2 F 1.0000 0.7379(6) 0.7867(6) 0.172(5) Uani 1 2 d S . .
C602 C 0.5000 0.9669(6) 0.9319(7) 0.058(2) Uani 1 2 d S . .
N4 N 0.5000 0.9329(8) 0.9854(7) 0.090(3) Uani 1 2 d S . .
C601 C 0.5000 1.0025(7) 0.8567(6) 0.074(3) Uani 1 2 d S . .
H60A H 0.5000 1.0566 0.8631 0.112 Uiso 1 2 calc SR . .
H60B H 0.4646 0.9874 0.8282 0.112 Uiso 0.50 1 calc PR . .
H60C H 0.5354 0.9874 0.8282 0.112 Uiso 0.50 1 calc PR . .


_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
Sb1 C1 2.100(4) . ?
Sb1 C3 2.111(4) . ?
Sb1 C2 2.124(4) . ?
Sb1 N2 2.264(4) . ?
Sb1 N1 2.272(4) . ?
S1 O10 1.425(5) . ?
S1 O17 1.428(5) . ?
S1 O1 1.444(4) . ?
S1 C61 1.815(6) . ?
C6 C1 1.377(6) . ?
C6 C54 1.397(6) . ?
N1 C71 1.336(6) . ?
N1 C73 1.342(7) . ?
C22 C32 1.381(6) . ?
C22 C1 1.409(6) . ?
F25 C61 1.311(8) . ?
C28 N2 1.334(6) . ?
C28 C37 1.377(7) . ?
C32 C50 1.391(7) . ?
F34 C61 1.336(8) . ?
C37 C55 1.385(7) . ?
C38 N2 1.347(6) . ?
C38 C58 1.374(7) . ?
C50 C54 1.370(7) . ?
C55 C58 1.372(7) . ?
C61 F16 1.324(9) . ?
C73 C305 1.363(8) . ?
C3 C102 1.369(6) . ?
C3 C101 1.392(6) . ?
C71 C103 1.362(7) . ?
C106 C305 1.380(8) . ?
C106 C103 1.392(8) . ?
C105 C2 1.374(7) . ?
C105 C301 1.406(7) . ?
C2 C401 1.386(7) . ?
C102 C304 1.382(7) . ?
C101 C202 1.390(7) . ?
S2 O501 1.394(5) . ?
S2 O501 1.394(5) 4_755 ?
S2 O16 1.410(7) . ?
S2 C501 1.824(9) . ?
C202 C303 1.385(8) . ?
Cl4 C302 1.774(10) . ?
Cl3 C302 1.702(6) . ?
C304 C303 1.399(8) . ?
C302 Cl3 1.702(5) 4_755 ?
C301 C402 1.403(9) . ?
C403 C402 1.376(8) . ?
C403 C401 1.395(7) . ?
F1 C501 1.298(7) . ?
C501 F2 1.281(13) . ?
C501 F1 1.298(7) 4_755 ?
C602 N4 1.117(15) . ?
C602 C601 1.460(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sb1 C3 105.76(17) . . ?
C1 Sb1 C2 150.35(17) . . ?
C3 Sb1 C2 103.84(18) . . ?
C1 Sb1 N2 87.10(15) . . ?
C3 Sb1 N2 95.68(15) . . ?
C2 Sb1 N2 88.53(16) . . ?
C1 Sb1 N1 89.25(16) . . ?
C3 Sb1 N1 94.40(15) . . ?
C2 Sb1 N1 89.99(15) . . ?
N2 Sb1 N1 169.87(14) . . ?
O10 S1 O17 116.2(3) . . ?
O10 S1 O1 114.4(3) . . ?
O17 S1 O1 114.7(3) . . ?
O10 S1 C61 103.2(3) . . ?
O17 S1 C61 103.6(3) . . ?
O1 S1 C61 102.2(3) . . ?
C1 C6 C54 119.8(5) . . ?
C71 N1 C73 118.9(4) . . ?
C71 N1 Sb1 120.2(3) . . ?
C73 N1 Sb1 120.8(3) . . ?
C32 C22 C1 119.6(4) . . ?
N2 C28 C37 122.6(4) . . ?
C22 C32 C50 120.2(4) . . ?
C6 C1 C22 119.8(4) . . ?
C6 C1 Sb1 123.4(4) . . ?
C22 C1 Sb1 116.3(3) . . ?
C28 C37 C55 118.1(4) . . ?
N2 C38 C58 121.4(5) . . ?
C28 N2 C38 118.9(4) . . ?
C28 N2 Sb1 121.1(3) . . ?
C38 N2 Sb1 119.6(3) . . ?
C54 C50 C32 120.0(4) . . ?
C50 C54 C6 120.6(5) . . ?
C58 C55 C37 119.5(5) . . ?
C55 C58 C38 119.5(5) . . ?
F25 C61 F16 107.9(7) . . ?
F25 C61 F34 108.2(6) . . ?
F16 C61 F34 107.7(5) . . ?
F25 C61 S1 111.4(4) . . ?
F16 C61 S1 111.0(5) . . ?
F34 C61 S1 110.5(5) . . ?
N1 C73 C305 122.2(5) . . ?
C102 C3 C101 119.2(4) . . ?
C102 C3 Sb1 119.2(3) . . ?
C101 C3 Sb1 121.6(3) . . ?
N1 C71 C103 122.1(5) . . ?
C305 C106 C103 118.3(5) . . ?
C2 C105 C301 119.4(5) . . ?
C105 C2 C401 121.8(4) . . ?
C105 C2 Sb1 115.8(3) . . ?
C401 C2 Sb1 122.3(4) . . ?
C71 C103 C106 119.2(5) . . ?
C3 C102 C304 121.3(5) . . ?
C202 C101 C3 120.2(4) . . ?
O501 S2 O501 116.8(6) . 4_755 ?
O501 S2 O16 114.6(3) . . ?
O501 S2 O16 114.6(3) 4_755 . ?
O501 S2 C501 104.1(3) . . ?
O501 S2 C501 104.1(3) 4_755 . ?
O16 S2 C501 99.8(5) . . ?
C303 C202 C101 120.3(5) . . ?
C73 C305 C106 119.3(5) . . ?
C102 C304 C303 119.7(5) . . ?
C202 C303 C304 119.2(5) . . ?
Cl3 C302 Cl3 117.7(7) . 4_755 ?
Cl3 C302 Cl4 107.8(4) . . ?
Cl3 C302 Cl4 107.8(4) 4_755 . ?
C402 C301 C105 119.0(5) . . ?
C402 C403 C401 120.3(5) . . ?
C403 C402 C301 120.6(5) . . ?
C2 C401 C403 119.0(5) . . ?
F2 C501 F1 102.8(7) . 4_755 ?
F2 C501 F1 102.8(7) . . ?
F1 C501 F1 107.1(9) 4_755 . ?
F2 C501 S2 112.0(8) . . ?
F1 C501 S2 115.3(5) 4_755 . ?
F1 C501 S2 115.3(5) . . ?
N4 C602 C601 172.8(13) . . ?

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
C1 Sb1 N1 C71 -45.5(3) . . . . ?
C3 Sb1 N1 C71 -151.2(3) . . . . ?
C2 Sb1 N1 C71 104.9(3) . . . . ?
N2 Sb1 N1 C71 23.4(9) . . . . ?
C1 Sb1 N1 C73 139.0(4) . . . . ?
C3 Sb1 N1 C73 33.2(4) . . . . ?
C2 Sb1 N1 C73 -70.7(4) . . . . ?
N2 Sb1 N1 C73 -152.2(7) . . . . ?
C1 C22 C32 C50 -0.4(7) . . . . ?
C54 C6 C1 C22 0.5(7) . . . . ?
C54 C6 C1 Sb1 171.3(3) . . . . ?
C32 C22 C1 C6 0.2(7) . . . . ?
C32 C22 C1 Sb1 -171.3(3) . . . . ?
C3 Sb1 C1 C6 -128.2(4) . . . . ?
C2 Sb1 C1 C6 48.8(6) . . . . ?
N2 Sb1 C1 C6 -33.1(4) . . . . ?
N1 Sb1 C1 C6 137.5(4) . . . . ?
C3 Sb1 C1 C22 43.0(4) . . . . ?
C2 Sb1 C1 C22 -140.0(4) . . . . ?
N2 Sb1 C1 C22 138.1(3) . . . . ?
N1 Sb1 C1 C22 -51.3(3) . . . . ?
N2 C28 C37 C55 1.3(8) . . . . ?
C37 C28 N2 C38 -1.1(7) . . . . ?
C37 C28 N2 Sb1 172.1(4) . . . . ?
C58 C38 N2 C28 0.7(7) . . . . ?
C58 C38 N2 Sb1 -172.7(4) . . . . ?
C1 Sb1 N2 C28 -71.6(4) . . . . ?
C3 Sb1 N2 C28 34.0(4) . . . . ?
C2 Sb1 N2 C28 137.7(4) . . . . ?
N1 Sb1 N2 C28 -140.6(7) . . . . ?
C1 Sb1 N2 C38 101.6(4) . . . . ?
C3 Sb1 N2 C38 -152.8(4) . . . . ?
C2 Sb1 N2 C38 -49.1(4) . . . . ?
N1 Sb1 N2 C38 32.6(9) . . . . ?
C22 C32 C50 C54 -0.2(7) . . . . ?
C32 C50 C54 C6 1.0(8) . . . . ?
C1 C6 C54 C50 -1.1(7) . . . . ?
C28 C37 C55 C58 -1.1(7) . . . . ?
C37 C55 C58 C38 0.7(8) . . . . ?
N2 C38 C58 C55 -0.5(8) . . . . ?
O10 S1 C61 F25 -173.8(6) . . . . ?
O17 S1 C61 F25 64.7(7) . . . . ?
O1 S1 C61 F25 -54.7(6) . . . . ?
O10 S1 C61 F16 -53.5(5) . . . . ?
O17 S1 C61 F16 -175.0(4) . . . . ?
O1 S1 C61 F16 65.5(5) . . . . ?
O10 S1 C61 F34 65.9(5) . . . . ?
O17 S1 C61 F34 -55.6(6) . . . . ?
O1 S1 C61 F34 -175.1(4) . . . . ?
C71 N1 C73 C305 0.4(8) . . . . ?
Sb1 N1 C73 C305 176.0(4) . . . . ?
C1 Sb1 C3 C102 -167.7(4) . . . . ?
C2 Sb1 C3 C102 13.8(4) . . . . ?
N2 Sb1 C3 C102 103.7(4) . . . . ?
N1 Sb1 C3 C102 -77.3(4) . . . . ?
C1 Sb1 C3 C101 10.4(4) . . . . ?
C2 Sb1 C3 C101 -168.1(4) . . . . ?
N2 Sb1 C3 C101 -78.2(4) . . . . ?
N1 Sb1 C3 C101 100.9(4) . . . . ?
C73 N1 C71 C103 2.4(7) . . . . ?
Sb1 N1 C71 C103 -173.2(4) . . . . ?
C301 C105 C2 C401 -0.7(8) . . . . ?
C301 C105 C2 Sb1 -176.3(4) . . . . ?
C1 Sb1 C2 C105 -128.9(4) . . . . ?
C3 Sb1 C2 C105 48.2(4) . . . . ?
N2 Sb1 C2 C105 -47.3(4) . . . . ?
N1 Sb1 C2 C105 142.7(4) . . . . ?
C1 Sb1 C2 C401 55.6(6) . . . . ?
C3 Sb1 C2 C401 -127.4(4) . . . . ?
N2 Sb1 C2 C401 137.1(4) . . . . ?
N1 Sb1 C2 C401 -32.8(4) . . . . ?
N1 C71 C103 C106 -3.8(8) . . . . ?
C305 C106 C103 C71 2.3(8) . . . . ?
C101 C3 C102 C304 3.0(7) . . . . ?
Sb1 C3 C102 C304 -178.8(4) . . . . ?
C102 C3 C101 C202 -2.0(7) . . . . ?
Sb1 C3 C101 C202 179.9(4) . . . . ?
C3 C101 C202 C303 0.6(8) . . . . ?
N1 C73 C305 C106 -1.8(9) . . . . ?
C103 C106 C305 C73 0.4(9) . . . . ?
C3 C102 C304 C303 -2.6(8) . . . . ?
C101 C202 C303 C304 -0.1(8) . . . . ?
C102 C304 C303 C202 1.1(8) . . . . ?
C2 C105 C301 C402 -0.9(8) . . . . ?
C401 C403 C402 C301 1.8(9) . . . . ?
C105 C301 C402 C403 0.4(9) . . . . ?
C105 C2 C401 C403 2.9(8) . . . . ?
Sb1 C2 C401 C403 178.2(4) . . . . ?
C402 C403 C401 C2 -3.4(9) . . . . ?
O501 S2 C501 F2 61.4(3) . . . . ?
O501 S2 C501 F2 -61.4(3) 4_755 . . . ?
O16 S2 C501 F2 180.000(4) . . . . ?
O501 S2 C501 F1 178.5(7) . . . 4_755 ?
O501 S2 C501 F1 55.7(8) 4_755 . . 4_755 ?
O16 S2 C501 F1 -62.9(7) . . . 4_755 ?
O501 S2 C501 F1 -55.7(8) . . . . ?
O501 S2 C501 F1 -178.5(7) 4_755 . . . ?
O16 S2 C501 F1 62.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1985844'
loop_
_audit_author_name
_audit_author_address
'Jason Dutton'
;La Trobe University
Australia
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H30 As2 F3 N O3 S'
_chemical_formula_weight         799.54

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'
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'
F F 0.0727 0.0534 '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'
As As -0.9300 1.0051 '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)

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

_cell_length_a                   9.910(2)
_cell_length_b                   41.067(8)
_cell_length_c                   10.049(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.29(3)
_cell_angle_gamma                90.00
_cell_volume                     3566.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9463
_cell_measurement_theta_min      5.2110
_cell_measurement_theta_max      28.7430

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    3.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_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  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11354
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.31
_diffrn_reflns_theta_max         66.59
_reflns_number_total             11354
_reflns_number_gt                10568
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXP
_computing_publication_material  SHELXP

_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. 
 A twin law with a matrix of 1 0 0.965 0 -1 0 0 0 -1 with a BASF of 0.47 was suggested by the TWINROTMAT function in Platon. This was used to create an HKLF 5 file with 2 domains to finish the refinement. Despite this, 3 carbon atoms remain NPD in the final structure.
;

_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)+(0.1734P)²+30.5357P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_number_reflns         11354
_refine_ls_number_parameters     883
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.2913
_refine_ls_wR_factor_gt          0.2843
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_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 0.03470(17) 0.90752(4) 0.07972(17) 0.0226(4) Uani 1 1 d . . .
As3 As -0.21522(18) 0.84615(4) -0.03564(17) 0.0240(4) Uani 1 1 d . . .
C5 C -0.1113(19) 0.8295(4) -0.1398(17) 0.025(3) Uani 1 1 d . . .
C9 C 0.2395(17) 0.8897(4) 0.1391(17) 0.030(3) Uani 1 1 d . . .
C18 C 0.2677(17) 0.8581(4) 0.1984(18) 0.029(4) Uani 1 1 d . . .
H18A H 0.1871 0.8454 0.1978 0.035 Uiso 1 1 calc R . .
C23 C 0.3489(18) 0.9088(4) 0.1359(17) 0.030(3) Uani 1 1 d . . .
H23A H 0.3254 0.9302 0.0948 0.036 Uiso 1 1 calc R . .
C27 C 0.0692(16) 0.9415(3) 0.2252(14) 0.020(3) Uani 1 1 d . . .
C28 C -0.4197(17) 0.8600(4) -0.1846(17) 0.028(3) Uani 1 1 d . . .
C29 C -0.242(2) 0.8131(4) 0.0891(18) 0.030(3) Uani 1 1 d . . .
C44 C 0.214(2) 0.9435(5) 0.355(2) 0.040(4) Uani 1 1 d . . .
H44A H 0.2994 0.9312 0.3643 0.048 Uiso 1 1 calc R . .
C50 C -0.0977(17) 0.8786(3) 0.1017(15) 0.022(3) Uani 1 1 d . . .
C52 C -0.512(2) 0.8404(4) -0.3115(18) 0.039(4) Uani 1 1 d . . .
H52A H -0.4706 0.8208 -0.3278 0.047 Uiso 1 1 calc R . .
C55 C -0.274(3) 0.7683(5) 0.266(3) 0.057(6) Uani 1 1 d . . .
H55A H -0.2875 0.7531 0.3298 0.069 Uiso 1 1 calc R . .
C56 C 0.060(3) 0.8065(6) -0.272(3) 0.062(6) Uani 1 1 d . . .
H56A H 0.1198 0.7990 -0.3168 0.074 Uiso 1 1 calc R . .
C61 C 0.229(3) 0.9639(5) 0.470(2) 0.053(5) Uani 1 1 d . . .
H61A H 0.3249 0.9649 0.5626 0.063 Uiso 1 1 calc R . .
C62 C -0.007(2) 0.8035(4) -0.0739(18) 0.038(4) Uani 1 1 d . . .
H62A H 0.0048 0.7927 0.0147 0.045 Uiso 1 1 calc R . .
C64 C 0.080(2) 0.7941(5) -0.143(2) 0.044(4) Uani 1 1 d . . .
H64A H 0.1566 0.7778 -0.0938 0.053 Uiso 1 1 calc R . .
C75 C -0.720(2) 0.8771(5) -0.382(2) 0.048(5) Uani 1 1 d . . .
H75A H -0.8230 0.8834 -0.4508 0.058 Uiso 1 1 calc R . .
C78 C -0.4848(18) 0.8877(4) -0.1542(19) 0.032(4) Uani 1 1 d . . .
H78A H -0.4262 0.9005 -0.0654 0.038 Uiso 1 1 calc R . .
C79 C -0.656(3) 0.8492(6) -0.409(2) 0.059(6) Uani 1 1 d . . .
H79A H -0.7169 0.8364 -0.4977 0.070 Uiso 1 1 calc R . .
C80 C -0.397(3) 0.7799(5) 0.145(3) 0.061(6) Uani 1 1 d . . .
H80A H -0.4960 0.7723 0.1242 0.073 Uiso 1 1 calc R . .
C214 C -0.126(3) 0.7775(5) 0.302(2) 0.044(4) Uani 1 1 d . . .
H21A H -0.0381 0.7678 0.3858 0.053 Uiso 1 1 calc R . .
C84 C 0.4970(19) 0.8960(4) 0.195(2) 0.036(4) Uani 1 1 d . . .
H84A H 0.5774 0.9088 0.1962 0.043 Uiso 1 1 calc R . .
C87 C 0.528(2) 0.8643(5) 0.252(2) 0.047(5) Uani 1 1 d . . .
H87A H 0.6281 0.8555 0.2871 0.056 Uiso 1 1 calc R . .
C100 C -0.630(2) 0.8953(5) -0.253(2) 0.043(5) Uani 1 1 d . . .
H10A H -0.6744 0.9142 -0.2349 0.052 Uiso 1 1 calc R . .
C114 C -0.389(2) 0.8026(5) 0.048(2) 0.042(4) Uani 1 1 d . . .
H11A H -0.4786 0.8104 -0.0408 0.051 Uiso 1 1 calc R . .
C118 C -0.050(2) 0.9605(5) 0.2132(19) 0.036(4) Uani 1 1 d . . .
H11B H -0.1481 0.9591 0.1237 0.044 Uiso 1 1 calc R . .
C126 C 0.107(2) 0.9829(5) 0.453(2) 0.044(4) Uani 1 1 d . . .
H12A H 0.1226 0.9974 0.5335 0.052 Uiso 1 1 calc R . .
As2 As 0.04996(18) 0.59245(4) 0.42059(17) 0.0224(4) Uani 1 1 d . . .
As4 As -0.20485(17) 0.65307(4) 0.28528(17) 0.0230(4) Uani 1 1 d . . .
C3 C -0.107(2) 0.6705(4) 0.4891(16) 0.035(4) Uani 1 1 d . . .
C4 C 0.367(2) 0.5924(4) 0.6611(18) 0.035(3) Uani 1 1 d . . .
H4A H 0.3475 0.5702 0.6733 0.042 Uiso 1 1 calc R . .
C10 C -0.227(2) 0.6858(5) 0.1367(18) 0.036(4) Uani 1 1 d . . .
C24 C -0.0778(16) 0.6200(4) 0.2709(16) 0.024(3) Uani 1 1 d . . .
C34 C 0.141(2) 0.5132(4) 0.141(2) 0.040(4) Uani 1 1 d . . .
H34A H 0.1560 0.4986 0.0764 0.048 Uiso 1 1 calc R . .
C41 C -0.382(3) 0.7204(5) -0.075(2) 0.045(5) Uani 1 1 d . . .
H41A H -0.4808 0.7281 -0.1492 0.055 Uiso 1 1 calc R . .
C42 C 0.273(2) 0.6442(5) 0.5319(18) 0.035(4) Uani 1 1 d . . .
H42A H 0.1897 0.6571 0.4598 0.042 Uiso 1 1 calc R . .
C48 C 0.0923(17) 0.5579(4) 0.3170(17) 0.026(3) Uani 1 1 d . . .
C53 C 0.2523(16) 0.6122(4) 0.5531(16) 0.027(3) Uani 1 1 d . . .
C54 C 0.230(2) 0.5578(5) 0.310(2) 0.043(4) Uani 1 1 d . . .
H54A H 0.3086 0.5734 0.3652 0.051 Uiso 1 1 calc R . .
C63 C 0.422(2) 0.6578(5) 0.620(2) 0.048(5) Uani 1 1 d . . .
H63A H 0.4423 0.6796 0.6022 0.058 Uiso 1 1 calc R . .
C66 C 0.2478(19) 0.5347(5) 0.222(2) 0.040(4) Uani 1 1 d . . .
H66A H 0.3421 0.5342 0.2189 0.048 Uiso 1 1 calc R . .
C72 C -0.0898(19) 0.6967(5) 0.1413(18) 0.033(4) Uani 1 1 d . . .
H72A H 0.0087 0.6886 0.2142 0.040 Uiso 1 1 calc R . .
C74 C 0.5118(18) 0.6061(5) 0.7503(19) 0.039(4) Uani 1 1 d . . .
H74A H 0.5937 0.5934 0.8250 0.047 Uiso 1 1 calc R . .
C77 C -0.500(3) 0.6589(6) 0.266(2) 0.052(5) Uani 1 1 d . . .
H77A H -0.4539 0.6766 0.3345 0.062 Uiso 1 1 calc R . .
C81 C 0.5378(19) 0.6392(5) 0.730(2) 0.038(4) Uani 1 1 d . . .
H81A H 0.6363 0.6486 0.7943 0.045 Uiso 1 1 calc R . .
C82 C -0.4157(18) 0.6393(4) 0.2267(18) 0.032(3) Uani 1 1 d . . .
C90 C -0.245(2) 0.7322(5) -0.071(2) 0.045(5) Uani 1 1 d . . .
H90A H -0.2511 0.7486 -0.1400 0.054 Uiso 1 1 calc R . .
C91 C 0.002(2) 0.5116(5) 0.150(2) 0.039(4) Uani 1 1 d . . .
H91A H -0.0711 0.4949 0.0965 0.047 Uiso 1 1 calc R . .
C94 C -0.369(2) 0.6970(4) 0.0333(19) 0.036(4) Uani 1 1 d . . .
H94A H -0.4592 0.6892 0.0338 0.043 Uiso 1 1 calc R . .
C102 C -0.106(3) 0.7197(5) 0.035(2) 0.045(5) Uani 1 1 d . . .
H10B H -0.0151 0.7272 0.0346 0.054 Uiso 1 1 calc R . .
C121 C -0.027(2) 0.5347(5) 0.2363(19) 0.040(4) Uani 1 1 d . . .
H12B H -0.1204 0.5347 0.2407 0.047 Uiso 1 1 calc R . .
S1 S 0.4454(5) 0.99031(11) 0.9080(5) 0.0361(9) Uani 1 1 d . . .
S2 S 0.2997(6) 0.74754(17) 0.3300(7) 0.0590(14) Uani 1 1 d . . .
C311 C -0.0587(16) 0.9229(4) -0.1292(15) 0.023(3) Uani 1 1 d . . .
C310 C -0.2160(19) 0.9321(4) -0.2007(19) 0.029(3) Uani 1 1 d . . .
H31A H -0.2733 0.9315 -0.1478 0.035 Uiso 1 1 calc R . .
C309 C -0.1945(19) 0.5670(5) 0.4639(19) 0.035(4) Uani 1 1 d . . .
H30A H -0.2502 0.5661 0.3556 0.042 Uiso 1 1 calc R . .
C308 C 0.022(2) 0.9188(6) -0.2086(18) 0.048(5) Uani 1 1 d . . .
H30B H 0.1228 0.9094 -0.1605 0.058 Uiso 1 1 calc R . .
C307 C -0.0436(17) 0.5777(4) 0.5409(17) 0.024(3) Uani 1 1 d . . .
C306 C -0.1313(16) 0.6560(3) 0.5989(17) 0.023(3) Uani 1 1 d . . .
H30C H -0.2021 0.6384 0.5724 0.028 Uiso 1 1 calc R . .
C305 C -0.664(2) 0.6519(6) 0.200(3) 0.052(5) Uani 1 1 d . . .
H30D H -0.7294 0.6659 0.2180 0.063 Uiso 1 1 calc R . .
C302 C -0.053(2) 0.8319(4) -0.344(2) 0.040(4) Uani 1 1 d . . .
H30E H -0.0710 0.8405 -0.4395 0.048 Uiso 1 1 calc R . .
C301 C -0.008(2) 0.6953(4) 0.522(2) 0.036(4) Uani 1 1 d . . .
H30F H 0.0049 0.7050 0.4435 0.043 Uiso 1 1 calc R . .
C203 C 0.044(2) 0.5790(5) 0.7007(19) 0.044(5) Uani 1 1 d . . .
H20A H 0.1474 0.5867 0.7505 0.053 Uiso 1 1 calc R . .
C202 C 0.418(3) 0.8455(6) 0.259(3) 0.055(5) Uani 1 1 d . . .
H20B H 0.4423 0.8245 0.3033 0.066 Uiso 1 1 calc R . .
C201 C -0.109(2) 0.8014(5) 0.2138(19) 0.036(4) Uani 1 1 d . . .
H20C H -0.0092 0.8094 0.2378 0.044 Uiso 1 1 calc R . .
F6 F 0.5696(14) 0.7774(3) 0.4810(16) 0.056(3) Uani 1 1 d . . .
F3 F 0.403(2) 1.0268(5) 1.098(2) 0.096(6) Uani 1 1 d . . .
F5 F 0.5782(15) 0.7258(4) 0.5312(17) 0.071(4) Uani 1 1 d . . .
C338 C -0.184(2) 0.5581(4) 0.704(2) 0.039(4) Uani 1 1 d . . .
H33A H -0.2343 0.5515 0.7596 0.046 Uiso 1 1 calc R . .
F4 F 0.4834(18) 0.7599(4) 0.6196(16) 0.075(4) Uani 1 1 d . . .
O3 O 0.3090(17) 0.9716(4) 0.8830(18) 0.054(4) Uani 1 1 d . . .
C335 C -0.2812(19) 0.9417(4) -0.347(2) 0.035(4) Uani 1 1 d . . .
H33B H -0.3837 0.9501 -0.3948 0.042 Uiso 1 1 calc R . .
C332 C -0.261(2) 0.5578(5) 0.550(2) 0.044(4) Uani 1 1 d . . .
H33C H -0.3661 0.5509 0.4989 0.053 Uiso 1 1 calc R . .
C331 C -0.206(3) 0.9401(6) -0.4319(19) 0.052(5) Uani 1 1 d . . .
H33D H -0.2575 0.9463 -0.5363 0.062 Uiso 1 1 calc R . .
O4 O 0.2336(18) 0.7794(4) 0.322(2) 0.071(5) Uani 1 1 d . . .
C330 C -0.030(2) 0.9818(4) 0.330(2) 0.038(4) Uani 1 1 d . . .
H33E H -0.1132 0.9950 0.3201 0.046 Uiso 1 1 calc R . .
F2 F 0.548(2) 0.9864(5) 1.1991(16) 0.099(6) Uani 1 1 d . . .
F1 F 0.6367(14) 1.0271(4) 1.134(2) 0.083(5) Uani 1 1 d . . .
O2 O 0.414(2) 1.0191(5) 0.8137(19) 0.074(5) Uani 1 1 d . . .
C329 C 0.055(2) 0.6922(5) 0.787(2) 0.044(5) Uani 1 1 d . . .
H32A H 0.1121 0.6990 0.8906 0.053 Uiso 1 1 calc R . .
C328 C -0.026(2) 0.5686(5) 0.783(2) 0.043(5) Uani 1 1 d . . .
H32B H 0.0309 0.5684 0.8909 0.052 Uiso 1 1 calc R . .
C327 C 0.078(2) 0.7074(5) 0.676(2) 0.046(5) Uani 1 1 d . . .
H32C H 0.1486 0.7250 0.7003 0.056 Uiso 1 1 calc R . .
C326 C 0.491(2) 0.7507(6) 0.489(2) 0.054(5) Uani 1 1 d . . .
O1 O 0.5777(18) 0.9713(5) 0.9341(19) 0.071(5) Uani 1 1 d . . .
C324 C -0.047(3) 0.9287(5) -0.359(2) 0.052(5) Uani 1 1 d . . .
H32D H 0.0083 0.9280 -0.4136 0.062 Uiso 1 1 calc R . .
C323 C -0.141(2) 0.8446(4) -0.2763(19) 0.033(3) Uani 1 1 d . . .
H32E H -0.2136 0.8618 -0.3207 0.040 Uiso 1 1 calc R . .
C322 C -0.055(3) 0.6666(6) 0.744(2) 0.054(5) Uani 1 1 d . . .
H32F H -0.0741 0.6569 0.8189 0.065 Uiso 1 1 calc R . .
C321 C 0.512(3) 1.0084(8) 1.094(3) 0.077(9) Uani 1 1 d . . .
O5 O 0.328(2) 0.7405(5) 0.208(2) 0.083(6) Uani 1 1 d . . .
O6 O 0.238(2) 0.7219(5) 0.383(2) 0.072(5) Uani 1 1 d . . .
C403 C -0.471(2) 0.6118(5) 0.1419(19) 0.038(4) Uani 1 1 d . . .
H40A H -0.4045 0.5983 0.1219 0.045 Uiso 1 1 calc R . .
C402 C -0.626(2) 0.6036(6) 0.085(2) 0.050(5) Uani 1 1 d . . .
H402 H -0.6688 0.5843 0.0275 0.060 Uiso 1 1 calc R . .
C401 C -0.719(2) 0.6257(8) 0.116(3) 0.065(7) Uani 1 1 d . . .
H40D H -0.8264 0.6212 0.0731 0.078 Uiso 1 1 calc R . .
N503 N -0.1094(19) 0.8817(4) 0.3474(16) 0.036(3) Uani 1 1 d . . .
C8 C -0.1016(15) 0.6156(4) 0.1175(18) 0.029(4) Uani 1 1 d . . .
N501 N -0.1155(15) 0.6135(4) 0.0045(14) 0.035(3) Uani 1 1 d . . .
C502 C -0.1039(17) 0.8805(4) 0.2408(17) 0.030(4) Uani 1 1 d . . .


_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 C50 1.861(15) . ?
As1 C27 1.927(13) . ?
As1 C311 1.939(13) . ?
As1 C9 1.957(14) . ?
As3 C50 1.862(14) . ?
As3 C5 1.917(14) . ?
As3 C28 1.924(16) . ?
As3 C29 1.949(15) . ?
C5 C323 1.40(2) . ?
C5 C62 1.41(2) . ?
C9 C23 1.35(2) . ?
C9 C18 1.40(3) . ?
C18 C202 1.40(3) . ?
C18 H18A 0.9500 . ?
C23 C84 1.39(2) . ?
C23 H23A 0.9500 . ?
C27 C118 1.37(2) . ?
C27 C44 1.39(2) . ?
C28 C52 1.40(2) . ?
C28 C78 1.41(2) . ?
C29 C201 1.39(3) . ?
C29 C114 1.38(3) . ?
C44 C61 1.37(3) . ?
C44 H44A 0.9500 . ?
C50 C502 1.43(2) . ?
C52 C79 1.33(3) . ?
C52 H52A 0.9500 . ?
C55 C80 1.32(4) . ?
C55 C214 1.38(3) . ?
C55 H55A 0.9500 . ?
C56 C64 1.32(3) . ?
C56 C302 1.44(3) . ?
C56 H56A 0.9500 . ?
C61 C126 1.38(3) . ?
C61 H61A 0.9500 . ?
C62 C64 1.39(3) . ?
C62 H62A 0.9500 . ?
C64 H64A 0.9500 . ?
C75 C100 1.38(3) . ?
C75 C79 1.40(3) . ?
C75 H75A 0.9500 . ?
C78 C100 1.33(2) . ?
C78 H78A 0.9500 . ?
C79 H79A 0.9500 . ?
C80 C114 1.38(3) . ?
C80 H80A 0.9500 . ?
C214 C201 1.39(3) . ?
C214 H21A 0.9500 . ?
C84 C87 1.39(3) . ?
C84 H84A 0.9500 . ?
C87 C202 1.36(3) . ?
C87 H87A 0.9500 . ?
C100 H10A 0.9500 . ?
C114 H11A 0.9500 . ?
C118 C330 1.39(2) . ?
C118 H11B 0.9500 . ?
C126 C330 1.32(3) . ?
C126 H12A 0.9500 . ?
As2 C24 1.812(15) . ?
As2 C48 1.925(15) . ?
As2 C307 1.946(14) . ?
As2 C53 1.959(14) . ?
As4 C24 1.905(14) . ?
As4 C3 1.924(13) . ?
As4 C10 1.940(17) . ?
As4 C82 1.956(15) . ?
C3 C301 1.34(3) . ?
C3 C306 1.37(2) . ?
C4 C74 1.39(2) . ?
C4 C53 1.39(2) . ?
C4 H4A 0.9500 . ?
C10 C94 1.36(3) . ?
C10 C72 1.41(2) . ?
C24 C8 1.45(2) . ?
C34 C66 1.31(3) . ?
C34 C91 1.42(3) . ?
C34 H34A 0.9500 . ?
C41 C94 1.41(2) . ?
C41 C90 1.42(3) . ?
C41 H41A 0.9500 . ?
C42 C53 1.37(2) . ?
C42 C63 1.41(2) . ?
C42 H42A 0.9500 . ?
C48 C54 1.40(2) . ?
C48 C121 1.42(3) . ?
C54 C66 1.37(3) . ?
C54 H54A 0.9500 . ?
C63 C81 1.38(3) . ?
C63 H63A 0.9500 . ?
C66 H66A 0.9500 . ?
C72 C102 1.38(3) . ?
C72 H72A 0.9500 . ?
C74 C81 1.41(3) . ?
C74 H74A 0.9500 . ?
C77 C82 1.35(3) . ?
C77 C305 1.45(3) . ?
C77 H77A 0.9500 . ?
C81 H81A 0.9500 . ?
C82 C403 1.36(3) . ?
C90 C102 1.37(3) . ?
C90 H90A 0.9500 . ?
C91 C121 1.41(2) . ?
C91 H91A 0.9500 . ?
C94 H94A 0.9500 . ?
C102 H10B 0.9500 . ?
C121 H12B 0.9500 . ?
S1 O1 1.435(15) . ?
S1 O2 1.451(17) . ?
S1 O3 1.465(15) . ?
S1 C321 1.81(2) . ?
S2 O5 1.41(2) . ?
S2 O4 1.446(19) . ?
S2 O6 1.447(17) . ?
S2 C326 1.79(2) . ?
C311 C308 1.39(2) . ?
C311 C310 1.41(2) . ?
C310 C335 1.35(2) . ?
C310 H31A 0.9500 . ?
C309 C332 1.38(2) . ?
C309 C307 1.38(2) . ?
C309 H30A 0.9500 . ?
C308 C324 1.38(2) . ?
C308 H30B 0.9500 . ?
C307 C203 1.40(2) . ?
C306 C322 1.35(3) . ?
C306 H30C 0.9500 . ?
C305 C401 1.31(4) . ?
C305 H30D 0.9500 . ?
C302 C323 1.44(2) . ?
C302 H30E 0.9500 . ?
C301 C327 1.44(3) . ?
C301 H30F 0.9500 . ?
C203 C328 1.37(3) . ?
C203 H20A 0.9500 . ?
C202 H20B 0.9500 . ?
C201 H20C 0.9500 . ?
F6 C326 1.37(3) . ?
F3 C321 1.33(3) . ?
F5 C326 1.27(3) . ?
C338 C332 1.35(3) . ?
C338 C328 1.44(3) . ?
C338 H33A 0.9500 . ?
F4 C326 1.40(3) . ?
C335 C331 1.38(3) . ?
C335 H33B 0.9500 . ?
C332 H33C 0.9500 . ?
C331 C324 1.45(3) . ?
C331 H33D 0.9500 . ?
C330 H33E 0.9500 . ?
F2 C321 1.30(4) . ?
F1 C321 1.34(3) . ?
C329 C327 1.39(3) . ?
C329 C322 1.42(3) . ?
C329 H32A 0.9500 . ?
C328 H32B 0.9500 . ?
C327 H32C 0.9500 . ?
C324 H32D 0.9500 . ?
C323 H32E 0.9500 . ?
C322 H32F 0.9500 . ?
C403 C402 1.40(3) . ?
C403 H40A 0.9500 . ?
C402 C401 1.43(4) . ?
C402 H402 0.9500 . ?
C401 H40D 0.9500 . ?
N503 C502 1.10(2) . ?
C8 N501 1.08(2) . ?

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
C50 As1 C27 104.2(6) . . ?
C50 As1 C311 110.2(6) . . ?
C27 As1 C311 113.5(6) . . ?
C50 As1 C9 114.3(7) . . ?
C27 As1 C9 105.5(7) . . ?
C311 As1 C9 109.1(6) . . ?
C50 As3 C5 110.6(7) . . ?
C50 As3 C28 113.8(6) . . ?
C5 As3 C28 108.8(7) . . ?
C50 As3 C29 104.7(6) . . ?
C5 As3 C29 112.4(6) . . ?
C28 As3 C29 106.5(7) . . ?
C323 C5 C62 123.4(14) . . ?
C323 C5 As3 117.8(12) . . ?
C62 C5 As3 118.8(11) . . ?
C23 C9 C18 123.7(14) . . ?
C23 C9 As1 120.0(13) . . ?
C18 C9 As1 116.0(11) . . ?
C9 C18 C202 118.3(16) . . ?
C9 C18 H18A 120.9 . . ?
C202 C18 H18A 120.9 . . ?
C9 C23 C84 117.5(16) . . ?
C9 C23 H23A 121.3 . . ?
C84 C23 H23A 121.3 . . ?
C118 C27 C44 119.8(14) . . ?
C118 C27 As1 121.3(11) . . ?
C44 C27 As1 118.3(12) . . ?
C52 C28 C78 119.8(15) . . ?
C52 C28 As3 120.4(13) . . ?
C78 C28 As3 119.2(12) . . ?
C201 C29 C114 124.2(16) . . ?
C201 C29 As3 117.1(12) . . ?
C114 C29 As3 118.7(13) . . ?
C61 C44 C27 117.5(18) . . ?
C61 C44 H44A 121.2 . . ?
C27 C44 H44A 121.2 . . ?
C502 C50 As3 116.9(11) . . ?
C502 C50 As1 116.9(10) . . ?
As3 C50 As1 126.2(8) . . ?
C79 C52 C28 120.1(19) . . ?
C79 C52 H52A 120.0 . . ?
C28 C52 H52A 120.0 . . ?
C80 C55 C214 122.0(18) . . ?
C80 C55 H55A 119.0 . . ?
C214 C55 H55A 119.0 . . ?
C64 C56 C302 118.4(18) . . ?
C64 C56 H56A 120.8 . . ?
C302 C56 H56A 120.8 . . ?
C126 C61 C44 121(2) . . ?
C126 C61 H61A 119.5 . . ?
C44 C61 H61A 119.5 . . ?
C64 C62 C5 117.9(16) . . ?
C64 C62 H62A 121.0 . . ?
C5 C62 H62A 121.0 . . ?
C56 C64 C62 123.5(19) . . ?
C56 C64 H64A 118.2 . . ?
C62 C64 H64A 118.2 . . ?
C100 C75 C79 119.2(17) . . ?
C100 C75 H75A 120.4 . . ?
C79 C75 H75A 120.4 . . ?
C100 C78 C28 118.0(17) . . ?
C100 C78 H78A 121.0 . . ?
C28 C78 H78A 121.0 . . ?
C52 C79 C75 120.1(18) . . ?
C52 C79 H79A 119.9 . . ?
C75 C79 H79A 119.9 . . ?
C55 C80 C114 123(2) . . ?
C55 C80 H80A 118.3 . . ?
C114 C80 H80A 118.3 . . ?
C55 C214 C201 118.1(18) . . ?
C55 C214 H21A 120.9 . . ?
C201 C214 H21A 120.9 . . ?
C23 C84 C87 120.0(16) . . ?
C23 C84 H84A 120.0 . . ?
C87 C84 H84A 120.0 . . ?
C202 C87 C84 122.0(19) . . ?
C202 C87 H87A 119.0 . . ?
C84 C87 H87A 119.0 . . ?
C78 C100 C75 122.7(19) . . ?
C78 C100 H10A 118.7 . . ?
C75 C100 H10A 118.7 . . ?
C80 C114 C29 115(2) . . ?
C80 C114 H11A 122.7 . . ?
C29 C114 H11A 122.7 . . ?
C27 C118 C330 121.5(16) . . ?
C27 C118 H11B 119.3 . . ?
C330 C118 H11B 119.3 . . ?
C330 C126 C61 122.2(19) . . ?
C330 C126 H12A 118.9 . . ?
C61 C126 H12A 118.9 . . ?
C24 As2 C48 105.1(6) . . ?
C24 As2 C307 111.0(7) . . ?
C48 As2 C307 113.8(6) . . ?
C24 As2 C53 111.9(7) . . ?
C48 As2 C53 104.5(7) . . ?
C307 As2 C53 110.3(6) . . ?
C24 As4 C3 109.8(7) . . ?
C24 As4 C10 105.5(7) . . ?
C3 As4 C10 111.8(7) . . ?
C24 As4 C82 114.8(7) . . ?
C3 As4 C82 109.5(8) . . ?
C10 As4 C82 105.4(7) . . ?
C301 C3 C306 121.6(13) . . ?
C301 C3 As4 118.2(13) . . ?
C306 C3 As4 120.0(13) . . ?
C74 C4 C53 117.3(16) . . ?
C74 C4 H4A 121.3 . . ?
C53 C4 H4A 121.3 . . ?
C94 C10 C72 122.6(16) . . ?
C94 C10 As4 120.8(13) . . ?
C72 C10 As4 116.6(13) . . ?
C8 C24 As2 119.2(11) . . ?
C8 C24 As4 113.5(11) . . ?
As2 C24 As4 127.0(8) . . ?
C66 C34 C91 120.6(17) . . ?
C66 C34 H34A 119.7 . . ?
C91 C34 H34A 119.7 . . ?
C94 C41 C90 119.2(18) . . ?
C94 C41 H41A 120.4 . . ?
C90 C41 H41A 120.4 . . ?
C53 C42 C63 118.5(16) . . ?
C53 C42 H42A 120.8 . . ?
C63 C42 H42A 120.8 . . ?
C54 C48 C121 121.9(15) . . ?
C54 C48 As2 120.2(13) . . ?
C121 C48 As2 117.6(11) . . ?
C42 C53 C4 123.9(14) . . ?
C42 C53 As2 118.4(12) . . ?
C4 C53 As2 117.7(12) . . ?
C66 C54 C48 118.1(18) . . ?
C66 C54 H54A 120.9 . . ?
C48 C54 H54A 120.9 . . ?
C81 C63 C42 119.1(17) . . ?
C81 C63 H63A 120.4 . . ?
C42 C63 H63A 120.4 . . ?
C34 C66 C54 123.0(16) . . ?
C34 C66 H66A 118.5 . . ?
C54 C66 H66A 118.5 . . ?
C102 C72 C10 116.7(17) . . ?
C102 C72 H72A 121.6 . . ?
C10 C72 H72A 121.6 . . ?
C4 C74 C81 120.2(15) . . ?
C4 C74 H74A 119.9 . . ?
C81 C74 H74A 119.9 . . ?
C82 C77 C305 117.5(19) . . ?
C82 C77 H77A 121.3 . . ?
C305 C77 H77A 121.3 . . ?
C63 C81 C74 120.8(16) . . ?
C63 C81 H81A 119.6 . . ?
C74 C81 H81A 119.6 . . ?
C77 C82 C403 124.3(17) . . ?
C77 C82 As4 117.6(14) . . ?
C403 C82 As4 118.0(13) . . ?
C102 C90 C41 118.8(17) . . ?
C102 C90 H90A 120.6 . . ?
C41 C90 H90A 120.6 . . ?
C121 C91 C34 120.2(18) . . ?
C121 C91 H91A 119.9 . . ?
C34 C91 H91A 119.9 . . ?
C10 C94 C41 119.4(18) . . ?
C10 C94 H94A 120.3 . . ?
C41 C94 H94A 120.3 . . ?
C90 C102 C72 123.2(19) . . ?
C90 C102 H10B 118.4 . . ?
C72 C102 H10B 118.4 . . ?
C91 C121 C48 116.0(16) . . ?
C91 C121 H12B 122.0 . . ?
C48 C121 H12B 122.0 . . ?
O1 S1 O2 116.5(12) . . ?
O1 S1 O3 115.5(11) . . ?
O2 S1 O3 115.5(10) . . ?
O1 S1 C321 101.4(12) . . ?
O2 S1 C321 101.2(14) . . ?
O3 S1 C321 103.3(12) . . ?
O5 S2 O4 114.2(13) . . ?
O5 S2 O6 118.1(13) . . ?
O4 S2 O6 114.8(11) . . ?
O5 S2 C326 102.5(12) . . ?
O4 S2 C326 103.8(12) . . ?
O6 S2 C326 100.2(10) . . ?
C308 C311 C310 122.9(14) . . ?
C308 C311 As1 118.5(11) . . ?
C310 C311 As1 117.5(10) . . ?
C335 C310 C311 117.1(14) . . ?
C335 C310 H31A 121.5 . . ?
C311 C310 H31A 121.5 . . ?
C332 C309 C307 117.3(16) . . ?
C332 C309 H30A 121.4 . . ?
C307 C309 H30A 121.4 . . ?
C324 C308 C311 118.2(18) . . ?
C324 C308 H30B 120.9 . . ?
C311 C308 H30B 120.9 . . ?
C309 C307 C203 123.2(14) . . ?
C309 C307 As2 117.8(11) . . ?
C203 C307 As2 119.0(12) . . ?
C322 C306 C3 120.2(16) . . ?
C322 C306 H30C 119.9 . . ?
C3 C306 H30C 119.9 . . ?
C401 C305 C77 118.7(18) . . ?
C401 C305 H30D 120.7 . . ?
C77 C305 H30D 120.7 . . ?
C56 C302 C323 121.8(16) . . ?
C56 C302 H30E 119.1 . . ?
C323 C302 H30E 119.1 . . ?
C3 C301 C327 120.6(15) . . ?
C3 C301 H30F 119.7 . . ?
C327 C301 H30F 119.7 . . ?
C328 C203 C307 117.7(18) . . ?
C328 C203 H20A 121.2 . . ?
C307 C203 H20A 121.2 . . ?
C87 C202 C18 118.4(19) . . ?
C87 C202 H20B 120.8 . . ?
C18 C202 H20B 120.8 . . ?
C29 C201 C214 117.6(17) . . ?
C29 C201 H20C 121.2 . . ?
C214 C201 H20C 121.2 . . ?
C332 C338 C328 119.0(15) . . ?
C332 C338 H33A 120.5 . . ?
C328 C338 H33A 120.5 . . ?
C310 C335 C331 123.0(16) . . ?
C310 C335 H33B 118.5 . . ?
C331 C335 H33B 118.5 . . ?
C338 C332 C309 122.9(18) . . ?
C338 C332 H33C 118.5 . . ?
C309 C332 H33C 118.5 . . ?
C335 C331 C324 118.9(16) . . ?
C335 C331 H33D 120.5 . . ?
C324 C331 H33D 120.5 . . ?
C126 C330 C118 117.9(18) . . ?
C126 C330 H33E 121.1 . . ?
C118 C330 H33E 121.1 . . ?
C327 C329 C322 119.3(16) . . ?
C327 C329 H32A 120.4 . . ?
C322 C329 H32A 120.4 . . ?
C203 C328 C338 119.9(17) . . ?
C203 C328 H32B 120.1 . . ?
C338 C328 H32B 120.1 . . ?
C329 C327 C301 117.5(17) . . ?
C329 C327 H32C 121.2 . . ?
C301 C327 H32C 121.2 . . ?
F5 C326 F6 110.4(17) . . ?
F5 C326 F4 104.1(15) . . ?
F6 C326 F4 97.4(19) . . ?
F5 C326 S2 119(2) . . ?
F6 C326 S2 113.0(12) . . ?
F4 C326 S2 109.8(15) . . ?
C308 C324 C331 119.1(19) . . ?
C308 C324 H32D 120.5 . . ?
C331 C324 H32D 120.5 . . ?
C5 C323 C302 114.7(15) . . ?
C5 C323 H32E 122.6 . . ?
C302 C323 H32E 122.6 . . ?
C306 C322 C329 120.8(17) . . ?
C306 C322 H32F 119.6 . . ?
C329 C322 H32F 119.6 . . ?
F2 C321 F3 106(2) . . ?
F2 C321 F1 108(2) . . ?
F3 C321 F1 108(2) . . ?
F2 C321 S1 112(2) . . ?
F3 C321 S1 111.6(18) . . ?
F1 C321 S1 111.0(18) . . ?
C82 C403 C402 118.7(18) . . ?
C82 C403 H40A 120.7 . . ?
C402 C403 H40A 120.7 . . ?
C403 C402 C401 117(2) . . ?
C403 C402 H402 121.4 . . ?
C401 C402 H402 121.4 . . ?
C305 C401 C402 123.4(17) . . ?
C305 C401 H40D 118.3 . . ?
C402 C401 H40D 118.3 . . ?
N501 C8 C24 177(2) . . ?
N503 C502 C50 180(2) . . ?

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
C50 As3 C5 C323 -90.2(13) . . . . ?
C28 As3 C5 C323 35.6(14) . . . . ?
C29 As3 C5 C323 153.3(12) . . . . ?
C50 As3 C5 C62 88.3(14) . . . . ?
C28 As3 C5 C62 -145.9(13) . . . . ?
C29 As3 C5 C62 -28.2(15) . . . . ?
C50 As1 C9 C23 -176.6(12) . . . . ?
C27 As1 C9 C23 -62.7(13) . . . . ?
C311 As1 C9 C23 59.6(14) . . . . ?
C50 As1 C9 C18 -3.1(14) . . . . ?
C27 As1 C9 C18 110.8(12) . . . . ?
C311 As1 C9 C18 -126.9(12) . . . . ?
C23 C9 C18 C202 0(3) . . . . ?
As1 C9 C18 C202 -172.9(15) . . . . ?
C18 C9 C23 C84 0(2) . . . . ?
As1 C9 C23 C84 173.2(12) . . . . ?
C50 As1 C27 C118 -62.5(13) . . . . ?
C311 As1 C27 C118 57.4(13) . . . . ?
C9 As1 C27 C118 176.8(12) . . . . ?
C50 As1 C27 C44 108.6(13) . . . . ?
C311 As1 C27 C44 -131.5(12) . . . . ?
C9 As1 C27 C44 -12.1(14) . . . . ?
C50 As3 C28 C52 168.4(13) . . . . ?
C5 As3 C28 C52 44.6(14) . . . . ?
C29 As3 C28 C52 -76.7(14) . . . . ?
C50 As3 C28 C78 -20.4(14) . . . . ?
C5 As3 C28 C78 -144.2(12) . . . . ?
C29 As3 C28 C78 94.4(13) . . . . ?
C50 As3 C29 C201 -53.7(14) . . . . ?
C5 As3 C29 C201 66.3(14) . . . . ?
C28 As3 C29 C201 -174.6(12) . . . . ?
C50 As3 C29 C114 127.1(14) . . . . ?
C5 As3 C29 C114 -112.9(14) . . . . ?
C28 As3 C29 C114 6.2(15) . . . . ?
C118 C27 C44 C61 3(3) . . . . ?
As1 C27 C44 C61 -168.7(15) . . . . ?
C5 As3 C50 C502 -145.1(12) . . . . ?
C28 As3 C50 C502 92.0(13) . . . . ?
C29 As3 C50 C502 -23.9(14) . . . . ?
C5 As3 C50 As1 31.6(11) . . . . ?
C28 As3 C50 As1 -91.3(10) . . . . ?
C29 As3 C50 As1 152.8(9) . . . . ?
C27 As1 C50 C502 -19.7(13) . . . . ?
C311 As1 C50 C502 -141.8(12) . . . . ?
C9 As1 C50 C502 94.9(13) . . . . ?
C27 As1 C50 As3 163.6(9) . . . . ?
C311 As1 C50 As3 41.5(11) . . . . ?
C9 As1 C50 As3 -81.8(10) . . . . ?
C78 C28 C52 C79 5(3) . . . . ?
As3 C28 C52 C79 175.9(15) . . . . ?
C27 C44 C61 C126 -3(3) . . . . ?
C323 C5 C62 C64 5(3) . . . . ?
As3 C5 C62 C64 -173.4(14) . . . . ?
C302 C56 C64 C62 2(4) . . . . ?
C5 C62 C64 C56 -5(3) . . . . ?
C52 C28 C78 C100 -4(2) . . . . ?
As3 C28 C78 C100 -175.0(13) . . . . ?
C28 C52 C79 C75 -3(3) . . . . ?
C100 C75 C79 C52 0(3) . . . . ?
C214 C55 C80 C114 -2(4) . . . . ?
C80 C55 C214 C201 4(3) . . . . ?
C9 C23 C84 C87 1(2) . . . . ?
C23 C84 C87 C202 -3(3) . . . . ?
C28 C78 C100 C75 1(3) . . . . ?
C79 C75 C100 C78 1(3) . . . . ?
C55 C80 C114 C29 -2(3) . . . . ?
C201 C29 C114 C80 3(3) . . . . ?
As3 C29 C114 C80 -178.2(15) . . . . ?
C44 C27 C118 C330 -1(2) . . . . ?
As1 C27 C118 C330 170.4(13) . . . . ?
C44 C61 C126 C330 2(3) . . . . ?
C24 As4 C3 C301 87.9(15) . . . . ?
C10 As4 C3 C301 -28.8(16) . . . . ?
C82 As4 C3 C301 -145.2(14) . . . . ?
C24 As4 C3 C306 -87.4(14) . . . . ?
C10 As4 C3 C306 155.9(13) . . . . ?
C82 As4 C3 C306 39.5(15) . . . . ?
C24 As4 C10 C94 129.2(15) . . . . ?
C3 As4 C10 C94 -111.5(16) . . . . ?
C82 As4 C10 C94 7.3(17) . . . . ?
C24 As4 C10 C72 -49.9(15) . . . . ?
C3 As4 C10 C72 69.4(15) . . . . ?
C82 As4 C10 C72 -171.8(14) . . . . ?
C48 As2 C24 C8 -10.7(14) . . . . ?
C307 As2 C24 C8 -134.1(12) . . . . ?
C53 As2 C24 C8 102.2(13) . . . . ?
C48 As2 C24 As4 163.0(9) . . . . ?
C307 As2 C24 As4 39.6(12) . . . . ?
C53 As2 C24 As4 -84.1(11) . . . . ?
C3 As4 C24 C8 -154.2(12) . . . . ?
C10 As4 C24 C8 -33.6(13) . . . . ?
C82 As4 C24 C8 81.9(13) . . . . ?
C3 As4 C24 As2 31.8(12) . . . . ?
C10 As4 C24 As2 152.4(10) . . . . ?
C82 As4 C24 As2 -92.1(11) . . . . ?
C24 As2 C48 C54 99.0(15) . . . . ?
C307 As2 C48 C54 -139.3(14) . . . . ?
C53 As2 C48 C54 -19.0(15) . . . . ?
C24 As2 C48 C121 -74.9(14) . . . . ?
C307 As2 C48 C121 46.8(15) . . . . ?
C53 As2 C48 C121 167.1(13) . . . . ?
C63 C42 C53 C4 3(3) . . . . ?
C63 C42 C53 As2 -175.4(14) . . . . ?
C74 C4 C53 C42 -1(3) . . . . ?
C74 C4 C53 As2 177.5(12) . . . . ?
C24 As2 C53 C42 6.1(15) . . . . ?
C48 As2 C53 C42 119.3(13) . . . . ?
C307 As2 C53 C42 -118.0(13) . . . . ?
C24 As2 C53 C4 -172.4(12) . . . . ?
C48 As2 C53 C4 -59.2(14) . . . . ?
C307 As2 C53 C4 63.5(14) . . . . ?
C121 C48 C54 C66 0(3) . . . . ?
As2 C48 C54 C66 -173.2(14) . . . . ?
C53 C42 C63 C81 -5(3) . . . . ?
C91 C34 C66 C54 -4(3) . . . . ?
C48 C54 C66 C34 2(3) . . . . ?
C94 C10 C72 C102 0(3) . . . . ?
As4 C10 C72 C102 179.3(13) . . . . ?
C53 C4 C74 C81 0(3) . . . . ?
C42 C63 C81 C74 4(3) . . . . ?
C4 C74 C81 C63 -2(3) . . . . ?
C305 C77 C82 C403 -7(3) . . . . ?
C305 C77 C82 As4 169.3(15) . . . . ?
C24 As4 C82 C77 165.5(14) . . . . ?
C3 As4 C82 C77 41.4(16) . . . . ?
C10 As4 C82 C77 -78.9(16) . . . . ?
C24 As4 C82 C403 -18.2(15) . . . . ?
C3 As4 C82 C403 -142.3(13) . . . . ?
C10 As4 C82 C403 97.4(14) . . . . ?
C94 C41 C90 C102 2(3) . . . . ?
C66 C34 C91 C121 5(3) . . . . ?
C72 C10 C94 C41 0(3) . . . . ?
As4 C10 C94 C41 -178.9(14) . . . . ?
C90 C41 C94 C10 -1(3) . . . . ?
C41 C90 C102 C72 -2(3) . . . . ?
C10 C72 C102 C90 1(3) . . . . ?
C34 C91 C121 C48 -3(3) . . . . ?
C54 C48 C121 C91 0(3) . . . . ?
As2 C48 C121 C91 174.0(13) . . . . ?
C50 As1 C311 C308 -124.2(15) . . . . ?
C27 As1 C311 C308 119.3(15) . . . . ?
C9 As1 C311 C308 2.0(17) . . . . ?
C50 As1 C311 C310 44.4(14) . . . . ?
C27 As1 C311 C310 -72.1(13) . . . . ?
C9 As1 C311 C310 170.6(12) . . . . ?
C308 C311 C310 C335 -10(3) . . . . ?
As1 C311 C310 C335 -177.9(13) . . . . ?
C310 C311 C308 C324 10(3) . . . . ?
As1 C311 C308 C324 177.7(17) . . . . ?
C332 C309 C307 C203 1(3) . . . . ?
C332 C309 C307 As2 -177.7(14) . . . . ?
C24 As2 C307 C309 47.2(15) . . . . ?
C48 As2 C307 C309 -71.1(14) . . . . ?
C53 As2 C307 C309 171.9(13) . . . . ?
C24 As2 C307 C203 -131.7(14) . . . . ?
C48 As2 C307 C203 110.0(15) . . . . ?
C53 As2 C307 C203 -7.0(16) . . . . ?
C301 C3 C306 C322 0(3) . . . . ?
As4 C3 C306 C322 175.2(14) . . . . ?
C82 C77 C305 C401 5(3) . . . . ?
C64 C56 C302 C323 2(4) . . . . ?
C306 C3 C301 C327 1(3) . . . . ?
As4 C3 C301 C327 -174.4(14) . . . . ?
C309 C307 C203 C328 1(3) . . . . ?
As2 C307 C203 C328 179.5(14) . . . . ?
C84 C87 C202 C18 4(3) . . . . ?
C9 C18 C202 C87 -2(3) . . . . ?
C114 C29 C201 C214 0(3) . . . . ?
As3 C29 C201 C214 -179.2(13) . . . . ?
C55 C214 C201 C29 -3(3) . . . . ?
C311 C310 C335 C331 6(3) . . . . ?
C328 C338 C332 C309 0(3) . . . . ?
C307 C309 C332 C338 -2(3) . . . . ?
C310 C335 C331 C324 -3(3) . . . . ?
C61 C126 C330 C118 0(3) . . . . ?
C27 C118 C330 C126 -1(3) . . . . ?
C307 C203 C328 C338 -2(3) . . . . ?
C332 C338 C328 C203 2(3) . . . . ?
C322 C329 C327 C301 -2(3) . . . . ?
C3 C301 C327 C329 0(3) . . . . ?
O5 S2 C326 F5 -64(2) . . . . ?
O4 S2 C326 F5 176.9(18) . . . . ?
O6 S2 C326 F5 58(2) . . . . ?
O5 S2 C326 F6 68(2) . . . . ?
O4 S2 C326 F6 -50.8(19) . . . . ?
O6 S2 C326 F6 -169.6(18) . . . . ?
O5 S2 C326 F4 175.9(16) . . . . ?
O4 S2 C326 F4 56.8(17) . . . . ?
O6 S2 C326 F4 -62.0(18) . . . . ?
C311 C308 C324 C331 -6(3) . . . . ?
C335 C331 C324 C308 2(3) . . . . ?
C62 C5 C323 C302 -1(2) . . . . ?
As3 C5 C323 C302 177.1(12) . . . . ?
C56 C302 C323 C5 -2(3) . . . . ?
C3 C306 C322 C329 -2(3) . . . . ?
C327 C329 C322 C306 3(3) . . . . ?
O1 S1 C321 F2 -59(2) . . . . ?
O2 S1 C321 F2 -180(2) . . . . ?
O3 S1 C321 F2 61(2) . . . . ?
O1 S1 C321 F3 -178(2) . . . . ?
O2 S1 C321 F3 62(3) . . . . ?
O3 S1 C321 F3 -58(3) . . . . ?
O1 S1 C321 F1 61(2) . . . . ?
O2 S1 C321 F1 -59(2) . . . . ?
O3 S1 C321 F1 -179(2) . . . . ?
C77 C82 C403 C402 3(3) . . . . ?
As4 C82 C403 C402 -172.9(14) . . . . ?
C82 C403 C402 C401 2(3) . . . . ?
C77 C305 C401 C402 0(4) . . . . ?
C403 C402 C401 C305 -3(3) . . . . ?
As2 C24 C8 N501 -109(32) . . . . ?
As4 C24 C8 N501 76(32) . . . . ?
As3 C50 C502 N503 -1(100) . . . . ?
As1 C50 C502 N503 -178(100) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.610
_refine_diff_density_min         -2.241
_refine_diff_density_rms         0.271
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1985845'
loop_
_audit_author_name
_audit_author_address
'Jason Dutton'
;La Trobe University
Australia
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H21 As N0 O4'
_chemical_formula_weight         424.31

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'
As As 0.0499 2.0058 '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)

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

_cell_length_a                   9.5348(4)
_cell_length_b                   8.6886(3)
_cell_length_c                   11.8188(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.333(5)
_cell_angle_gamma                90.00
_cell_volume                     974.88(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2924
_cell_measurement_theta_min      2.8630
_cell_measurement_theta_max      26.9850

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6016
_exptl_absorpt_correction_T_max  0.6663
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
; 
 The crystals for this structure were of very low quality and weakly diffracting, leading to low completeness. 
;

_diffrn_ambient_temperature      150(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  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4024
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         25.03
_reflns_number_total             2243
_reflns_number_gt                2056
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXP
_computing_publication_material  SHELXP

_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)+(0.0304P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0006(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.114(12)
_refine_ls_number_reflns         2243
_refine_ls_number_parameters     247
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.035
_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
As1 As -0.84084(4) -0.46771(6) -0.24151(4) 0.01516(16) Uani 1 1 d . . .
O2 O -0.8448(3) -0.6896(4) -0.2136(3) 0.0172(9) Uani 1 1 d . . .
O3 O -0.8426(3) -0.2476(4) -0.2802(3) 0.0180(8) Uani 1 1 d . . .
C41 C -1.0424(4) -0.4546(8) -0.2539(4) 0.0165(11) Uani 1 1 d . . .
C7 C -0.7704(5) -0.4743(9) -0.5838(4) 0.0325(12) Uani 1 1 d . . .
H7 H -0.8085 -0.4245 -0.6514 0.039 Uiso 1 1 calc R . .
C40 C -0.7272(4) -0.4346(5) -0.0996(4) 0.0138(12) Uani 1 1 d . . .
C9 C -0.8228(5) -0.4413(6) -0.4820(4) 0.0234(13) Uani 1 1 d . . .
H9 H -0.8964 -0.3682 -0.4787 0.028 Uiso 1 1 calc R . .
C15 C -1.3334(5) -0.4481(8) -0.2716(4) 0.0281(14) Uani 1 1 d . . .
H15 H -1.4334 -0.4454 -0.2783 0.034 Uiso 1 1 calc R . .
C17 C -1.1175(5) -0.5587(5) -0.3234(4) 0.0215(12) Uani 1 1 d . . .
H17 H -1.0697 -0.6330 -0.3646 0.026 Uiso 1 1 calc R . .
C21 C -0.6604(5) -0.6248(5) -0.3894(4) 0.0204(12) Uani 1 1 d . . .
H21 H -0.6233 -0.6780 -0.3231 0.025 Uiso 1 1 calc R . .
C24 C -1.2635(5) -0.5540(6) -0.3327(4) 0.0296(14) Uani 1 1 d . . .
H24 H -1.3159 -0.6244 -0.3815 0.036 Uiso 1 1 calc R . .
C25 C -0.6631(6) -0.5791(6) -0.5881(5) 0.0302(14) Uani 1 1 d . . .
H25 H -0.6259 -0.5993 -0.6584 0.036 Uiso 1 1 calc R . .
C27 C -0.6091(5) -0.6546(6) -0.4923(5) 0.0261(13) Uani 1 1 d . . .
H27 H -0.5359 -0.7280 -0.4967 0.031 Uiso 1 1 calc R . .
C30 C -1.2578(5) -0.3471(6) -0.2013(5) 0.0282(14) Uani 1 1 d . . .
H30 H -1.3058 -0.2759 -0.1578 0.034 Uiso 1 1 calc R . .
C1 C -0.7664(5) -0.5169(5) -0.3830(4) 0.0171(12) Uani 1 1 d . . .
C0AA C -1.1111(5) -0.3474(5) -0.1928(4) 0.0223(13) Uani 1 1 d . . .
H0AA H -1.0591 -0.2749 -0.1457 0.027 Uiso 1 1 calc R . .
O0AA O -0.6078(4) -0.2351(4) -0.2789(3) 0.0300(9) Uani 1 1 d . . .
C4 C -0.7236(6) -0.1789(5) -0.3015(4) 0.0220(12) Uani 1 1 d . . .
C5 C -0.7460(6) -0.0248(5) -0.3586(5) 0.0306(14) Uani 1 1 d . . .
H5A H -0.8371 -0.0243 -0.4044 0.046 Uiso 1 1 calc R . .
H5B H -0.6705 -0.0059 -0.4077 0.046 Uiso 1 1 calc R . .
H5C H -0.7449 0.0561 -0.3007 0.046 Uiso 1 1 calc R . .
C8 C -0.7615(5) -0.3140(5) -0.0319(4) 0.0232(13) Uani 1 1 d . . .
H8 H -0.8327 -0.2425 -0.0580 0.028 Uiso 1 1 calc R . .
C3 C -0.6223(5) -0.5361(5) -0.0621(4) 0.0230(12) Uani 1 1 d . . .
H3 H -0.5999 -0.6192 -0.1094 0.028 Uiso 1 1 calc R . .
C2AA C -0.5858(6) -0.4015(7) 0.1112(5) 0.0360(16) Uani 1 1 d . . .
H2AA H -0.5379 -0.3905 0.1849 0.043 Uiso 1 1 calc R . .
C1AA C -0.5493(6) -0.5188(6) 0.0434(5) 0.0332(16) Uani 1 1 d . . .
H1AA H -0.4751 -0.5872 0.0683 0.040 Uiso 1 1 calc R . .
C3AA C -0.6897(6) -0.2990(6) 0.0758(5) 0.0302(14) Uani 1 1 d . . .
H3AA H -0.7128 -0.2177 0.1245 0.036 Uiso 1 1 calc R . .
O1 O -0.9542(3) -0.6546(4) -0.0555(3) 0.0237(8) Uani 1 1 d . . .
C2 C -0.9052(5) -0.7392(6) -0.1234(5) 0.0210(13) Uani 1 1 d . . .
C4AA C -0.9026(7) -0.9113(6) -0.1114(5) 0.0396(16) Uani 1 1 d . . .
H4AA H -0.9378 -0.9587 -0.1837 0.059 Uiso 1 1 calc R . .
H4AB H -0.9624 -0.9421 -0.0522 0.059 Uiso 1 1 calc R . .
H4AC H -0.8057 -0.9456 -0.0903 0.059 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 C41 1.918(4) . ?
As1 C1 1.924(5) . ?
As1 C40 1.932(4) . ?
As1 O2 1.957(4) . ?
As1 O3 1.966(3) . ?
O2 C2 1.330(6) . ?
O3 C4 1.327(5) . ?
C41 C17 1.377(7) . ?
C41 C0AA 1.380(7) . ?
C7 C25 1.374(8) . ?
C7 C9 1.375(6) . ?
C40 C8 1.376(6) . ?
C40 C3 1.376(6) . ?
C9 C1 1.405(6) . ?
C15 C30 1.367(8) . ?
C15 C24 1.379(7) . ?
C17 C24 1.388(7) . ?
C21 C27 1.376(6) . ?
C21 C1 1.386(6) . ?
C25 C27 1.367(7) . ?
C30 C0AA 1.393(7) . ?
O0AA C4 1.214(6) . ?
C4 C5 1.506(6) . ?
C8 C3AA 1.394(7) . ?
C3 C1AA 1.378(7) . ?
C2AA C1AA 1.362(7) . ?
C2AA C3AA 1.368(8) . ?
O1 C2 1.213(5) . ?
C2 C4AA 1.503(6) . ?

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
C41 As1 C1 113.28(19) . . ?
C41 As1 C40 122.31(19) . . ?
C1 As1 C40 124.41(18) . . ?
C41 As1 O2 92.1(2) . . ?
C1 As1 O2 86.68(16) . . ?
C40 As1 O2 91.07(15) . . ?
C41 As1 O3 86.4(2) . . ?
C1 As1 O3 90.55(16) . . ?
C40 As1 O3 92.81(16) . . ?
O2 As1 O3 176.06(17) . . ?
C2 O2 As1 118.1(3) . . ?
C4 O3 As1 119.5(3) . . ?
C17 C41 C0AA 120.7(4) . . ?
C17 C41 As1 117.9(4) . . ?
C0AA C41 As1 121.4(4) . . ?
C25 C7 C9 120.1(5) . . ?
C8 C40 C3 120.4(4) . . ?
C8 C40 As1 118.3(3) . . ?
C3 C40 As1 121.1(3) . . ?
C7 C9 C1 119.3(5) . . ?
C30 C15 C24 119.6(5) . . ?
C41 C17 C24 119.3(4) . . ?
C27 C21 C1 119.8(5) . . ?
C15 C24 C17 120.6(5) . . ?
C27 C25 C7 120.8(5) . . ?
C25 C27 C21 120.3(5) . . ?
C15 C30 C0AA 120.8(5) . . ?
C21 C1 C9 119.7(4) . . ?
C21 C1 As1 121.8(4) . . ?
C9 C1 As1 118.5(3) . . ?
C41 C0AA C30 119.0(5) . . ?
O0AA C4 O3 123.7(4) . . ?
O0AA C4 C5 122.9(5) . . ?
O3 C4 C5 113.4(4) . . ?
C40 C8 C3AA 118.6(5) . . ?
C40 C3 C1AA 120.8(5) . . ?
C1AA C2AA C3AA 121.6(6) . . ?
C2AA C1AA C3 118.6(5) . . ?
C2AA C3AA C8 119.9(5) . . ?
O1 C2 O2 123.8(5) . . ?
O1 C2 C4AA 123.0(5) . . ?
O2 C2 C4AA 113.2(4) . . ?

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
C41 As1 O2 C2 -59.8(3) . . . . ?
C1 As1 O2 C2 -173.0(3) . . . . ?
C40 As1 O2 C2 62.5(3) . . . . ?
O3 As1 O2 C2 -128(2) . . . . ?
C41 As1 O3 C4 -171.3(4) . . . . ?
C1 As1 O3 C4 -58.0(4) . . . . ?
C40 As1 O3 C4 66.5(4) . . . . ?
O2 As1 O3 C4 -103(2) . . . . ?
C1 As1 C41 C17 38.4(5) . . . . ?
C40 As1 C41 C17 -141.5(4) . . . . ?
O2 As1 C41 C17 -48.9(4) . . . . ?
O3 As1 C41 C17 127.5(4) . . . . ?
C1 As1 C41 C0AA -143.4(4) . . . . ?
C40 As1 C41 C0AA 36.7(5) . . . . ?
O2 As1 C41 C0AA 129.3(4) . . . . ?
O3 As1 C41 C0AA -54.3(4) . . . . ?
C41 As1 C40 C8 -42.9(5) . . . . ?
C1 As1 C40 C8 137.2(3) . . . . ?
O2 As1 C40 C8 -136.1(3) . . . . ?
O3 As1 C40 C8 44.6(4) . . . . ?
C41 As1 C40 C3 131.6(4) . . . . ?
C1 As1 C40 C3 -48.3(4) . . . . ?
O2 As1 C40 C3 38.4(4) . . . . ?
O3 As1 C40 C3 -140.9(4) . . . . ?
C25 C7 C9 C1 -0.6(8) . . . . ?
C0AA C41 C17 C24 0.7(8) . . . . ?
As1 C41 C17 C24 178.9(4) . . . . ?
C30 C15 C24 C17 0.0(8) . . . . ?
C41 C17 C24 C15 -1.1(8) . . . . ?
C9 C7 C25 C27 1.6(9) . . . . ?
C7 C25 C27 C21 -1.0(8) . . . . ?
C1 C21 C27 C25 -0.5(7) . . . . ?
C24 C15 C30 C0AA 1.6(8) . . . . ?
C27 C21 C1 C9 1.4(6) . . . . ?
C27 C21 C1 As1 -179.1(3) . . . . ?
C7 C9 C1 C21 -0.9(7) . . . . ?
C7 C9 C1 As1 179.6(4) . . . . ?
C41 As1 C1 C21 -135.7(4) . . . . ?
C40 As1 C1 C21 44.2(4) . . . . ?
O2 As1 C1 C21 -44.8(3) . . . . ?
O3 As1 C1 C21 138.0(4) . . . . ?
C41 As1 C1 C9 43.8(4) . . . . ?
C40 As1 C1 C9 -136.4(3) . . . . ?
O2 As1 C1 C9 134.6(4) . . . . ?
O3 As1 C1 C9 -42.6(3) . . . . ?
C17 C41 C0AA C30 0.8(8) . . . . ?
As1 C41 C0AA C30 -177.3(4) . . . . ?
C15 C30 C0AA C41 -2.0(8) . . . . ?
As1 O3 C4 O0AA -13.9(7) . . . . ?
As1 O3 C4 C5 165.0(3) . . . . ?
C3 C40 C8 C3AA -1.2(7) . . . . ?
As1 C40 C8 C3AA 173.3(4) . . . . ?
C8 C40 C3 C1AA -0.3(7) . . . . ?
As1 C40 C3 C1AA -174.7(4) . . . . ?
C3AA C2AA C1AA C3 -1.9(8) . . . . ?
C40 C3 C1AA C2AA 1.8(7) . . . . ?
C1AA C2AA C3AA C8 0.4(8) . . . . ?
C40 C8 C3AA C2AA 1.1(7) . . . . ?
As1 O2 C2 O1 -2.4(6) . . . . ?
As1 O2 C2 C4AA 179.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.809
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.809
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.062

