# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014











data_dw1370

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H81 As1 Li1 N3 P2, 0.5(C6 H14)'
_chemical_formula_sum            'C47 H88 As Li N3 P2'
_chemical_formula_weight         839.00

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'
P P 0.1023 0.0942 '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'
Li Li -0.0003 0.0001 '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)/c
_symmetry_space_group_name_Hall  '-P 2ybc'


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

_cell_length_a                   16.5585(3)
_cell_length_b                   19.2337(3)
_cell_length_c                   18.1616(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.881(1)
_cell_angle_gamma                90.00
_cell_volume                     5615.21(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    15450
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1828
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_special_details           
; 
 The (CH3)2-N-CH2-CH2-N(CH3)2 was modelled as disordered over two
 sites with geometric constraints and common isotropic displacement
 parameters for the C and N atoms.  The hexane solvent is poorly resolved,
 modelled as one 1/2 weight molecule with geometric constraints and a
 common isotropic displacement parameter for all six carbon atoms.  The
 occupancy of this site was chosen to give a 'reasonable' value for this
 common isotropic displacement parameter (0.15):  no real significance
 should be attached to this number. 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_reflns_number            31427
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         24.99
_reflns_number_total             9788
_reflns_number_gt                6500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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)+(0.1396P)²+6.6899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9788
_refine_ls_number_parameters     486
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2471
_refine_ls_wR_factor_gt          0.2213
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.9635(5) -0.3081(4) 0.2387(4) 0.0428(18) Uani 1 1 d . . .
As1 As 1.04259(3) -0.10534(3) 0.24890(3) 0.0512(2) Uani 1 1 d . . .
P1 P 0.93343(7) -0.17193(6) 0.21821(7) 0.0397(3) Uani 1 1 d . . .
P2 P 1.14019(8) -0.18250(6) 0.28192(7) 0.0419(3) Uani 1 1 d . . .
C3 C 0.7829(6) -0.3366(7) 0.1481(6) 0.0608(9) Uiso 0.35 1 d PD A 1
H3A H 0.7420 -0.3731 0.1290 0.091 Uiso 0.35 1 calc PR A 1
H3B H 0.7999 -0.3148 0.1055 0.091 Uiso 0.35 1 calc PR A 1
H3C H 0.7581 -0.3015 0.1751 0.091 Uiso 0.35 1 calc PR A 1
C4 C 0.8333(8) -0.3997(6) 0.2635(6) 0.0608(9) Uiso 0.35 1 d PD A 1
H4A H 0.7878 -0.4327 0.2453 0.091 Uiso 0.35 1 calc PR A 1
H4B H 0.8154 -0.3642 0.2949 0.091 Uiso 0.35 1 calc PR A 1
H4C H 0.8817 -0.4245 0.2937 0.091 Uiso 0.35 1 calc PR A 1
N1 N 0.8552(3) -0.3669(2) 0.1998(2) 0.0540(10) Uiso 0.35 1 d PD A 1
C1 C 0.8869(6) -0.4223(4) 0.1539(5) 0.0516(12) Uiso 0.35 1 d PD A 1
H1A H 0.9214 -0.4562 0.1888 0.062 Uiso 0.35 1 calc PR A 1
H1B H 0.8390 -0.4476 0.1220 0.062 Uiso 0.35 1 calc PR A 1
C2 C 0.9375(5) -0.3906(6) 0.1044(5) 0.0516(12) Uiso 0.35 1 d PD A 1
H2A H 0.9562 -0.4276 0.0743 0.062 Uiso 0.35 1 calc PR A 1
H2B H 0.9026 -0.3576 0.0685 0.062 Uiso 0.35 1 calc PR A 1
N2 N 1.0110(4) -0.3536(5) 0.1500(6) 0.0540(10) Uiso 0.35 1 d PD A 1
C5 C 1.0409(9) -0.2997(7) 0.1044(10) 0.0608(9) Uiso 0.35 1 d PD A 1
H5A H 1.0533 -0.3213 0.0595 0.091 Uiso 0.35 1 calc PR A 1
H5B H 1.0914 -0.2780 0.1351 0.091 Uiso 0.35 1 calc PR A 1
H5C H 0.9978 -0.2642 0.0885 0.091 Uiso 0.35 1 calc PR A 1
C6 C 1.0795(7) -0.4033(8) 0.1771(9) 0.0608(9) Uiso 0.35 1 d PD A 1
H6A H 1.0906 -0.4286 0.1338 0.091 Uiso 0.35 1 calc PR A 1
H6B H 1.0637 -0.4363 0.2123 0.091 Uiso 0.35 1 calc PR A 1
H6C H 1.1295 -0.3780 0.2031 0.091 Uiso 0.35 1 calc PR A 1
C3' C 0.7785(4) -0.3269(4) 0.1835(5) 0.0608(9) Uiso 0.65 1 d PD A 2
H3'A H 0.7333 -0.3550 0.1529 0.091 Uiso 0.65 1 calc PR A 2
H3'B H 0.7857 -0.2847 0.1554 0.091 Uiso 0.65 1 calc PR A 2
H3'C H 0.7646 -0.3139 0.2312 0.091 Uiso 0.65 1 calc PR A 2
C4' C 0.8484(5) -0.4283(4) 0.2430(5) 0.0608(9) Uiso 0.65 1 d PD A 2
H4'A H 0.8035 -0.4578 0.2143 0.091 Uiso 0.65 1 calc PR A 2
H4'B H 0.8361 -0.4150 0.2913 0.091 Uiso 0.65 1 calc PR A 2
H4'C H 0.9010 -0.4541 0.2530 0.091 Uiso 0.65 1 calc PR A 2
N1' N 0.8552(3) -0.3669(2) 0.1998(2) 0.0540(10) Uiso 0.65 1 d PD A 2
C1' C 0.8676(4) -0.3887(4) 0.1227(4) 0.0608(9) Uiso 0.65 1 d PD A 2
H1'A H 0.8287 -0.4269 0.1021 0.073 Uiso 0.65 1 calc PR A 2
H1'B H 0.8548 -0.3489 0.0872 0.073 Uiso 0.65 1 calc PR A 2
C2' C 0.9551(4) -0.4124(4) 0.1284(4) 0.0516(12) Uiso 0.65 1 d PD A 2
H2'A H 0.9675 -0.4529 0.1630 0.062 Uiso 0.65 1 calc PR A 2
H2'B H 0.9610 -0.4273 0.0778 0.062 Uiso 0.65 1 calc PR A 2
N2' N 1.0154(3) -0.3561(3) 0.1572(4) 0.0516(12) Uiso 0.65 1 d PD A 2
C5' C 1.0189(5) -0.3053(4) 0.0966(6) 0.0608(9) Uiso 0.65 1 d PD A 2
H5'A H 1.0349 -0.3292 0.0546 0.091 Uiso 0.65 1 calc PR A 2
H5'B H 1.0601 -0.2692 0.1169 0.091 Uiso 0.65 1 calc PR A 2
H5'C H 0.9641 -0.2838 0.0782 0.091 Uiso 0.65 1 calc PR A 2
C6' C 1.0994(5) -0.3858(5) 0.1847(6) 0.0608(9) Uiso 0.65 1 d PD A 2
H6'A H 1.1216 -0.3988 0.1412 0.091 Uiso 0.65 1 calc PR A 2
H6'B H 1.0963 -0.4270 0.2155 0.091 Uiso 0.65 1 calc PR A 2
H6'C H 1.1359 -0.3511 0.2154 0.091 Uiso 0.65 1 calc PR A 2
N3 N 1.0388(3) -0.3253(2) 0.3461(2) 0.0479(10) Uani 1 1 d . A .
H3N H 1.0905 -0.3081 0.3434 0.057 Uiso 1 1 calc R . .
C7 C 1.0141(4) -0.2815(3) 0.4028(3) 0.0627(15) Uani 1 1 d . . .
H7A H 1.0556 -0.2854 0.4512 0.094 Uiso 1 1 calc R A .
H7B H 0.9598 -0.2967 0.4093 0.094 Uiso 1 1 calc R . .
H7C H 1.0105 -0.2330 0.3858 0.094 Uiso 1 1 calc R . .
C8 C 1.0560(4) -0.3957(3) 0.3752(3) 0.0649(16) Uani 1 1 d . . .
H8A H 1.0970 -0.3942 0.4240 0.097 Uiso 1 1 calc R A .
H8B H 1.0779 -0.4234 0.3391 0.097 Uiso 1 1 calc R . .
H8C H 1.0044 -0.4169 0.3821 0.097 Uiso 1 1 calc R . .
C11 C 0.8476(3) -0.1058(2) 0.1968(3) 0.0356(10) Uani 1 1 d . . .
C12 C 0.8085(3) -0.0820(2) 0.2528(3) 0.0409(11) Uani 1 1 d . A .
C13 C 0.7535(3) -0.0255(2) 0.2367(3) 0.0452(11) Uani 1 1 d . . .
H13A H 0.7298 -0.0082 0.2758 0.054 Uiso 1 1 calc R A .
C14 C 0.7322(3) 0.0058(2) 0.1667(3) 0.0453(12) Uani 1 1 d . A .
C15 C 0.7653(3) -0.0218(2) 0.1108(3) 0.0454(12) Uani 1 1 d . . .
H15A H 0.7496 -0.0018 0.0616 0.054 Uiso 1 1 calc R A .
C16 C 0.8209(3) -0.0775(2) 0.1221(3) 0.0418(11) Uani 1 1 d . A .
C21 C 1.2346(3) -0.1257(2) 0.3019(2) 0.0358(10) Uani 1 1 d . . .
C22 C 1.2667(3) -0.0970(2) 0.3758(3) 0.0364(10) Uani 1 1 d . A .
C23 C 1.3295(3) -0.0468(2) 0.3846(3) 0.0416(11) Uani 1 1 d . . .
H23A H 1.3490 -0.0261 0.4331 0.050 Uiso 1 1 calc R A .
C24 C 1.3648(3) -0.0256(2) 0.3264(3) 0.0425(11) Uani 1 1 d . A .
C25 C 1.3381(3) -0.0596(3) 0.2576(3) 0.0452(11) Uani 1 1 d . . .
H25A H 1.3634 -0.0476 0.2176 0.054 Uiso 1 1 calc R A .
C26 C 1.2764(3) -0.1101(2) 0.2437(2) 0.0417(11) Uani 1 1 d . A .
C121 C 0.8194(3) -0.1144(3) 0.3342(3) 0.0497(12) Uani 1 1 d . . .
C122 C 0.7551(4) -0.0861(4) 0.3751(3) 0.0772(19) Uani 1 1 d . A .
H12A H 0.7583 -0.1126 0.4218 0.116 Uiso 1 1 calc R . .
H12B H 0.6991 -0.0906 0.3420 0.116 Uiso 1 1 calc R . .
H12C H 0.7668 -0.0370 0.3877 0.116 Uiso 1 1 calc R . .
C123 C 0.9056(4) -0.1004(3) 0.3853(3) 0.0632(15) Uani 1 1 d . A .
H12D H 0.9094 -0.1211 0.4353 0.095 Uiso 1 1 calc R . .
H12E H 0.9146 -0.0501 0.3908 0.095 Uiso 1 1 calc R . .
H12F H 0.9481 -0.1209 0.3626 0.095 Uiso 1 1 calc R . .
C124 C 0.8021(4) -0.1933(3) 0.3277(3) 0.0617(15) Uani 1 1 d . A .
H12G H 0.8062 -0.2127 0.3784 0.093 Uiso 1 1 calc R . .
H12H H 0.8431 -0.2158 0.3047 0.093 Uiso 1 1 calc R . .
H12I H 0.7461 -0.2014 0.2960 0.093 Uiso 1 1 calc R . .
C141 C 0.6699(3) 0.0674(3) 0.1489(4) 0.0614(15) Uani 1 1 d . . .
C142 C 0.6489(5) 0.0957(4) 0.2215(5) 0.092(2) Uani 1 1 d . A .
H14A H 0.6125 0.1363 0.2089 0.138 Uiso 1 1 calc R . .
H14B H 0.7004 0.1091 0.2580 0.138 Uiso 1 1 calc R . .
H14C H 0.6206 0.0595 0.2439 0.138 Uiso 1 1 calc R . .
C143 C 0.5936(5) 0.0433(4) 0.0948(7) 0.148(5) Uani 1 1 d . A .
H14D H 0.5564 0.0830 0.0785 0.221 Uiso 1 1 calc R . .
H14E H 0.5655 0.0088 0.1195 0.221 Uiso 1 1 calc R . .
H14F H 0.6083 0.0223 0.0507 0.221 Uiso 1 1 calc R . .
C144 C 0.7104(5) 0.1281(3) 0.1166(5) 0.095(3) Uani 1 1 d . A .
H14G H 0.6709 0.1669 0.1049 0.143 Uiso 1 1 calc R . .
H14H H 0.7258 0.1132 0.0703 0.143 Uiso 1 1 calc R . .
H14I H 0.7603 0.1432 0.1541 0.143 Uiso 1 1 calc R . .
C161 C 0.8455(4) -0.1049(3) 0.0496(3) 0.0531(13) Uani 1 1 d . . .
C162 C 0.7910(5) -0.0724(4) -0.0244(3) 0.086(2) Uani 1 1 d . A .
H16A H 0.7981 -0.0991 -0.0683 0.129 Uiso 1 1 calc R . .
H16B H 0.8082 -0.0241 -0.0290 0.129 Uiso 1 1 calc R . .
H16C H 0.7324 -0.0734 -0.0223 0.129 Uiso 1 1 calc R . .
C163 C 0.8283(4) -0.1840(3) 0.0406(3) 0.0638(15) Uani 1 1 d . A .
H16D H 0.8410 -0.2003 -0.0065 0.096 Uiso 1 1 calc R . .
H16E H 0.7696 -0.1930 0.0388 0.096 Uiso 1 1 calc R . .
H16F H 0.8633 -0.2087 0.0838 0.096 Uiso 1 1 calc R . .
C164 C 0.9360(4) -0.0892(3) 0.0496(4) 0.0715(17) Uani 1 1 d . A .
H16G H 0.9468 -0.1038 0.0012 0.107 Uiso 1 1 calc R . .
H16H H 0.9730 -0.1145 0.0912 0.107 Uiso 1 1 calc R . .
H16I H 0.9462 -0.0391 0.0564 0.107 Uiso 1 1 calc R . .
C221 C 1.2419(3) -0.1206(3) 0.4491(3) 0.0445(11) Uani 1 1 d . . .
C222 C 1.3022(4) -0.0940(3) 0.5214(3) 0.0630(15) Uani 1 1 d . A .
H22A H 1.2872 -0.1139 0.5660 0.095 Uiso 1 1 calc R . .
H22B H 1.2990 -0.0432 0.5233 0.095 Uiso 1 1 calc R . .
H22C H 1.3591 -0.1079 0.5211 0.095 Uiso 1 1 calc R . .
C223 C 1.1554(3) -0.0943(3) 0.4524(3) 0.0593(14) Uani 1 1 d . A .
H22D H 1.1427 -0.1098 0.4998 0.089 Uiso 1 1 calc R . .
H22E H 1.1137 -0.1129 0.4093 0.089 Uiso 1 1 calc R . .
H22F H 1.1545 -0.0434 0.4504 0.089 Uiso 1 1 calc R . .
C224 C 1.2461(4) -0.2004(3) 0.4555(3) 0.0649(16) Uani 1 1 d . A .
H22G H 1.2308 -0.2149 0.5020 0.097 Uiso 1 1 calc R . .
H22H H 1.3029 -0.2160 0.4570 0.097 Uiso 1 1 calc R . .
H22I H 1.2075 -0.2210 0.4115 0.097 Uiso 1 1 calc R . .
C241 C 1.4359(3) 0.0274(3) 0.3376(3) 0.0519(13) Uani 1 1 d . . .
C242 C 1.4445(3) 0.0698(3) 0.4107(3) 0.0612(15) Uani 1 1 d . A .
H24A H 1.3905 0.0901 0.4118 0.092 Uiso 1 1 calc R . .
H24B H 1.4852 0.1071 0.4122 0.092 Uiso 1 1 calc R . .
H24C H 1.4633 0.0394 0.4547 0.092 Uiso 1 1 calc R . .
C243 C 1.5178(3) -0.0120(3) 0.3433(4) 0.0677(16) Uani 1 1 d . A .
H24D H 1.5156 -0.0367 0.2957 0.102 Uiso 1 1 calc R . .
H24E H 1.5259 -0.0455 0.3851 0.102 Uiso 1 1 calc R . .
H24F H 1.5642 0.0211 0.3529 0.102 Uiso 1 1 calc R . .
C244 C 1.4222(4) 0.0785(3) 0.2707(4) 0.0714(17) Uani 1 1 d . A .
H24G H 1.4241 0.0532 0.2243 0.107 Uiso 1 1 calc R . .
H24H H 1.4660 0.1139 0.2809 0.107 Uiso 1 1 calc R . .
H24I H 1.3678 0.1009 0.2642 0.107 Uiso 1 1 calc R . .
C261 C 1.2626(3) -0.1500(3) 0.1664(3) 0.0538(13) Uani 1 1 d . . .
C262 C 1.1773(4) -0.1345(3) 0.1128(3) 0.0666(16) Uani 1 1 d . A .
H26A H 1.1758 -0.1533 0.0624 0.100 Uiso 1 1 calc R . .
H26B H 1.1685 -0.0841 0.1093 0.100 Uiso 1 1 calc R . .
H26C H 1.1334 -0.1562 0.1328 0.100 Uiso 1 1 calc R . .
C263 C 1.3275(4) -0.1292(4) 0.1230(3) 0.0773(19) Uani 1 1 d . A .
H26D H 1.3188 -0.1564 0.0761 0.116 Uiso 1 1 calc R . .
H26E H 1.3834 -0.1384 0.1545 0.116 Uiso 1 1 calc R . .
H26F H 1.3220 -0.0796 0.1106 0.116 Uiso 1 1 calc R . .
C264 C 1.2734(4) -0.2288(3) 0.1825(3) 0.0675(16) Uani 1 1 d . A .
H26G H 1.2638 -0.2542 0.1344 0.101 Uiso 1 1 calc R . .
H26H H 1.2333 -0.2441 0.2109 0.101 Uiso 1 1 calc R . .
H26I H 1.3300 -0.2379 0.2124 0.101 Uiso 1 1 calc R . .
C51 C 0.5835(14) -0.3292(12) 0.6503(13) 0.152(3) Uiso 0.50 1 d PD . .
H51A H 0.5679 -0.3767 0.6607 0.228 Uiso 0.50 1 calc PR . .
H51B H 0.5440 -0.2963 0.6636 0.228 Uiso 0.50 1 calc PR . .
H51C H 0.6396 -0.3191 0.6807 0.228 Uiso 0.50 1 calc PR . .
C52 C 0.5820(15) -0.3231(12) 0.5799(11) 0.152(3) Uiso 0.50 1 d PD . .
H52A H 0.6406 -0.3282 0.5768 0.182 Uiso 0.50 1 calc PR . .
H52B H 0.5527 -0.3651 0.5554 0.182 Uiso 0.50 1 calc PR . .
C53 C 0.5530(15) -0.2729(11) 0.5357(10) 0.152(3) Uiso 0.50 1 d PD . .
H53A H 0.5844 -0.2314 0.5589 0.182 Uiso 0.50 1 calc PR . .
H53B H 0.4953 -0.2663 0.5409 0.182 Uiso 0.50 1 calc PR . .
C54 C 0.5487(14) -0.2678(11) 0.4640(10) 0.152(3) Uiso 0.50 1 d PD . .
H54A H 0.5335 -0.3147 0.4428 0.182 Uiso 0.50 1 calc PR . .
H54B H 0.6064 -0.2595 0.4598 0.182 Uiso 0.50 1 calc PR . .
C55 C 0.5027(14) -0.2248(12) 0.4167(11) 0.152(3) Uiso 0.50 1 d PD . .
H55A H 0.5085 -0.1778 0.4395 0.182 Uiso 0.50 1 calc PR . .
H55B H 0.4437 -0.2389 0.4089 0.182 Uiso 0.50 1 calc PR . .
C56 C 0.5223(14) -0.2217(12) 0.3479(12) 0.152(3) Uiso 0.50 1 d PD . .
H56A H 0.4716 -0.2138 0.3080 0.228 Uiso 0.50 1 calc PR . .
H56B H 0.5479 -0.2657 0.3383 0.228 Uiso 0.50 1 calc PR . .
H56C H 0.5614 -0.1835 0.3480 0.228 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
Li1 N3 2.073(9) . ?
Li1 N1 2.095(9) . ?
Li1 N2' 2.095(9) . ?
Li1 N2 2.141(10) . ?
Li1 P1 2.675(7) . ?
Li1 C1' 2.785(11) . ?
As1 P2 2.1700(13) . ?
As1 P1 2.1761(13) . ?
P1 C11 1.878(4) . ?
P2 C21 1.869(4) . ?
C3 N1 1.454(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.439(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N1 C1 1.521(8) . ?
C1 C2 1.499(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.480(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 C6 1.474(7) . ?
N2 C5 1.484(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C3' H3'C 0.9800 . ?
C4' H4'A 0.9800 . ?
C4' H4'B 0.9800 . ?
C4' H4'C 0.9800 . ?
C1' C2' 1.499(8) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C2' N2' 1.480(7) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
N2' C6' 1.474(7) . ?
N2' C5' 1.484(7) . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C5' H5'C 0.9800 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
N3 C8 1.456(6) . ?
N3 C7 1.463(7) . ?
N3 H3N 0.9300 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.406(6) . ?
C11 C16 1.431(6) . ?
C12 C13 1.403(6) . ?
C12 C121 1.575(7) . ?
C13 C14 1.373(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.372(7) . ?
C14 C141 1.553(7) . ?
C15 C16 1.394(6) . ?
C15 H15A 0.9500 . ?
C16 C161 1.561(7) . ?
C21 C26 1.428(6) . ?
C21 C22 1.431(6) . ?
C22 C23 1.400(6) . ?
C22 C221 1.552(6) . ?
C23 C24 1.386(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(7) . ?
C24 C241 1.534(6) . ?
C25 C26 1.388(6) . ?
C25 H25A 0.9500 . ?
C26 C261 1.568(6) . ?
C121 C123 1.529(8) . ?
C121 C122 1.537(7) . ?
C121 C124 1.542(7) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C141 C143 1.477(10) . ?
C141 C144 1.531(9) . ?
C141 C142 1.541(9) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C161 C164 1.529(8) . ?
C161 C163 1.549(7) . ?
C161 C162 1.559(8) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C221 C222 1.534(7) . ?
C221 C223 1.535(7) . ?
C221 C224 1.538(7) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C241 C242 1.535(8) . ?
C241 C244 1.535(8) . ?
C241 C243 1.536(7) . ?
C242 H24A 0.9800 . ?
C242 H24B 0.9800 . ?
C242 H24C 0.9800 . ?
C243 H24D 0.9800 . ?
C243 H24E 0.9800 . ?
C243 H24F 0.9800 . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
C261 C263 1.531(8) . ?
C261 C262 1.539(8) . ?
C261 C264 1.546(8) . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C264 H26G 0.9800 . ?
C264 H26H 0.9800 . ?
C264 H26I 0.9800 . ?
C51 C52 1.279(16) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.274(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.291(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.298(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.367(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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
N3 Li1 N1 120.3(4) . . ?
N3 Li1 N2' 109.7(4) . . ?
N1 Li1 N2' 89.2(3) . . ?
N3 Li1 N2 113.3(5) . . ?
N1 Li1 N2 88.0(4) . . ?
N2' Li1 N2 3.6(4) . . ?
N3 Li1 P1 109.7(3) . . ?
N1 Li1 P1 111.5(3) . . ?
N2' Li1 P1 115.3(4) . . ?
N2 Li1 P1 112.6(4) . . ?
N3 Li1 C1' 136.7(4) . . ?
N1 Li1 C1' 32.6(2) . . ?
N2' Li1 C1' 58.4(3) . . ?
N2 Li1 C1' 56.6(3) . . ?
P1 Li1 C1' 112.7(3) . . ?
P2 As1 P1 100.72(5) . . ?
C11 P1 As1 101.26(14) . . ?
C11 P1 Li1 143.0(2) . . ?
As1 P1 Li1 115.15(17) . . ?
C21 P2 As1 100.74(14) . . ?
C4 N1 C3 111.5(5) . . ?
C4 N1 C1 108.7(6) . . ?
C3 N1 C1 105.4(5) . . ?
C4 N1 Li1 109.0(6) . . ?
C3 N1 Li1 120.5(6) . . ?
C1 N1 Li1 100.6(5) . . ?
C2 C1 N1 111.1(5) . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 111.2(5) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C6 N2 C2 109.8(5) . . ?
C6 N2 C5 107.8(5) . . ?
C2 N2 C5 111.3(5) . . ?
C6 N2 Li1 114.0(9) . . ?
C2 N2 Li1 102.6(4) . . ?
C5 N2 Li1 111.5(9) . . ?
H3'A C3' H3'B 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C2' C1' Li1 75.5(4) . . ?
C2' C1' H1'A 109.4 . . ?
Li1 C1' H1'A 154.2 . . ?
C2' C1' H1'B 109.4 . . ?
Li1 C1' H1'B 93.3 . . ?
H1'A C1' H1'B 108.0 . . ?
N2' C2' C1' 111.2(5) . . ?
N2' C2' H2'A 109.4 . . ?
C1' C2' H2'A 109.4 . . ?
N2' C2' H2'B 109.4 . . ?
C1' C2' H2'B 109.4 . . ?
H2'A C2' H2'B 108.0 . . ?
C6' N2' C2' 109.7(5) . . ?
C6' N2' C5' 107.7(5) . . ?
C2' N2' C5' 111.2(5) . . ?
C6' N2' Li1 116.4(6) . . ?
C2' N2' Li1 102.5(4) . . ?
C5' N2' Li1 109.2(6) . . ?
N2' C5' H5'A 109.5 . . ?
N2' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
N2' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
N2' C6' H6'A 109.5 . . ?
N2' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
N2' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C8 N3 C7 110.1(4) . . ?
C8 N3 Li1 120.7(4) . . ?
C7 N3 Li1 111.3(4) . . ?
C8 N3 H3N 104.3 . . ?
C7 N3 H3N 104.3 . . ?
Li1 N3 H3N 104.3 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C11 C16 118.1(4) . . ?
C12 C11 P1 121.9(3) . . ?
C16 C11 P1 120.0(3) . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 C121 115.2(4) . . ?
C11 C12 C121 125.5(4) . . ?
C14 C13 C12 122.9(4) . . ?
C14 C13 H13A 118.6 . . ?
C12 C13 H13A 118.6 . . ?
C15 C14 C13 117.1(4) . . ?
C15 C14 C141 120.3(4) . . ?
C13 C14 C141 122.5(4) . . ?
C14 C15 C16 123.7(4) . . ?
C14 C15 H15A 118.1 . . ?
C16 C15 H15A 118.1 . . ?
C15 C16 C11 118.3(4) . . ?
C15 C16 C161 115.6(4) . . ?
C11 C16 C161 126.0(4) . . ?
C26 C21 C22 118.4(4) . . ?
C26 C21 P2 120.7(3) . . ?
C22 C21 P2 120.9(3) . . ?
C23 C22 C21 118.2(4) . . ?
C23 C22 C221 116.5(4) . . ?
C21 C22 C221 125.2(4) . . ?
C24 C23 C22 123.6(4) . . ?
C24 C23 H23A 118.2 . . ?
C22 C23 H23A 118.2 . . ?
C23 C24 C25 116.6(4) . . ?
C23 C24 C241 123.1(4) . . ?
C25 C24 C241 120.1(4) . . ?
C24 C25 C26 123.8(4) . . ?
C24 C25 H25A 118.1 . . ?
C26 C25 H25A 118.1 . . ?
C25 C26 C21 118.6(4) . . ?
C25 C26 C261 116.6(4) . . ?
C21 C26 C261 124.6(4) . . ?
C123 C121 C122 107.3(5) . . ?
C123 C121 C124 110.4(4) . . ?
C122 C121 C124 104.4(5) . . ?
C123 C121 C12 112.3(4) . . ?
C122 C121 C12 112.2(4) . . ?
C124 C121 C12 110.0(4) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C143 C141 C144 111.6(7) . . ?
C143 C141 C142 110.3(7) . . ?
C144 C141 C142 105.5(5) . . ?
C143 C141 C14 108.6(5) . . ?
C144 C141 C14 109.4(4) . . ?
C142 C141 C14 111.5(5) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C164 C161 C163 110.5(5) . . ?
C164 C161 C162 106.6(5) . . ?
C163 C161 C162 104.5(5) . . ?
C164 C161 C16 112.8(4) . . ?
C163 C161 C16 110.0(4) . . ?
C162 C161 C16 112.1(4) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C222 C221 C223 106.2(4) . . ?
C222 C221 C224 105.1(4) . . ?
C223 C221 C224 110.6(4) . . ?
C222 C221 C22 112.6(4) . . ?
C223 C221 C22 112.3(4) . . ?
C224 C221 C22 109.8(4) . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C224 H22G 109.5 . . ?
C221 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C221 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
C24 C241 C242 112.1(4) . . ?
C24 C241 C244 111.0(4) . . ?
C242 C241 C244 108.0(5) . . ?
C24 C241 C243 108.6(4) . . ?
C242 C241 C243 107.8(4) . . ?
C244 C241 C243 109.2(5) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C263 C261 C262 106.0(5) . . ?
C263 C261 C264 106.8(5) . . ?
C262 C261 C264 110.9(5) . . ?
C263 C261 C26 111.4(4) . . ?
C262 C261 C26 112.7(4) . . ?
C264 C261 C26 108.9(4) . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
H26A C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
H26D C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C264 H26G 109.5 . . ?
C261 C264 H26H 109.5 . . ?
H26G C264 H26H 109.5 . . ?
C261 C264 H26I 109.5 . . ?
H26G C264 H26I 109.5 . . ?
H26H C264 H26I 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C51 128(2) . . ?
C53 C52 H52A 105.4 . . ?
C51 C52 H52A 105.4 . . ?
C53 C52 H52B 105.4 . . ?
C51 C52 H52B 105.4 . . ?
H52A C52 H52B 106.0 . . ?
C52 C53 C54 128(2) . . ?
C52 C53 H53A 105.3 . . ?
C54 C53 H53A 105.3 . . ?
C52 C53 H53B 105.3 . . ?
C54 C53 H53B 105.3 . . ?
H53A C53 H53B 106.0 . . ?
C53 C54 C55 127(2) . . ?
C53 C54 H54A 105.6 . . ?
C55 C54 H54A 105.6 . . ?
C53 C54 H54B 105.6 . . ?
C55 C54 H54B 105.6 . . ?
H54A C54 H54B 106.1 . . ?
C54 C55 C56 113.7(17) . . ?
C54 C55 H55A 108.8 . . ?
C56 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
C56 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.084
_database_code_depnum_ccdc_archive 'CCDC 976381'





data_dw1372

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H58 As1 P2 1-, 2(C8 H16 O4), Li 1+'
_chemical_formula_sum            'C52 H90 As Li O8 P2'
_chemical_formula_weight         987.04

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   13.217(1)
_cell_length_b                   14.553(2)
_cell_length_c                   16.489(2)
_cell_angle_alpha                90.751(3)
_cell_angle_beta                 91.460(3)
_cell_angle_gamma                115.777(3)
_cell_volume                     2854.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      37.5

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (SADABS) 
;

_exptl_special_details           
; 
 Very small, very poorly diffracting crystals, so poor data (effective
 resolution 1.4 Angstrom).
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         '30W microfocus sealed tube, Quazar optics'
_diffrn_measurement_device_type  'Bruker QUEST D8 CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_reflns_number            15528
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         33.40
_reflns_number_total             2186
_reflns_number_gt                1938
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker software package, narrow-frames'
_computing_cell_refinement       'refinement of XYZ centroids > 20sigma(I)'
_computing_data_reduction        
;
 Bruker SAINT software package, narrow frame algorithm
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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.

 The refinement of this structure presented special problems because the
 crystals were tiny and very poorly diffracting.  This was the best of three
 separate datasets collected from three different crystals.

 Anisotropic displacement parameters were assigned to the As atom only,
 isotropic displacement parameters were assigned to the P and Li atoms
 only, the remaining non-H atoms were assigned one of six common, isotropic
 displacement parameters.  This strategy reduced the total number of least
 squares parameters to 225 (the total required for the more usual 'all-
 anisotropic' refinement is 600).  Even so, the parameter data is poor
 (9.7) reflecting the effective resolution of the dataset (1.4 Angstrom).
;

_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)+(0.0275P)²+104.0250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2186
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.1252
_refine_ls_wR_factor_ref         0.2585
_refine_ls_wR_factor_gt          0.2521
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
Li1 Li 0.275(3) 0.485(3) 0.738(2) 0.030(12) Uiso 1 1 d . . .
O1 O 0.2096(13) 0.5940(12) 0.8002(9) 0.047(2) Uiso 1 1 d . . .
O2 O 0.1344(13) 0.3889(12) 0.8233(9) 0.047(2) Uiso 1 1 d . . .
O3 O 0.1299(13) 0.3579(12) 0.6585(9) 0.047(2) Uiso 1 1 d . . .
O4 O 0.2071(13) 0.5633(12) 0.6328(10) 0.047(2) Uiso 1 1 d . . .
O5 O 0.3276(13) 0.3557(11) 0.7613(10) 0.047(2) Uiso 1 1 d . . .
O6 O 0.3809(13) 0.5189(12) 0.8657(9) 0.047(2) Uiso 1 1 d . . .
O7 O 0.4342(13) 0.6308(12) 0.7256(10) 0.047(2) Uiso 1 1 d . . .
O8 O 0.3765(13) 0.4666(13) 0.6188(9) 0.047(2) Uiso 1 1 d . . .
C30 C 0.106(2) 0.5412(19) 0.8404(15) 0.054(3) Uiso 1 1 d . . .
H30A H 0.0415 0.5155 0.8007 0.065 Uiso 1 1 calc R . .
H30B H 0.0949 0.5871 0.8805 0.065 Uiso 1 1 calc R . .
C31 C 0.115(2) 0.4571(19) 0.8807(15) 0.054(3) Uiso 1 1 d . . .
H31A H 0.0457 0.4176 0.9098 0.065 Uiso 1 1 calc R . .
H31B H 0.1787 0.4847 0.9213 0.065 Uiso 1 1 calc R . .
C32 C 0.033(2) 0.3134(19) 0.7849(15) 0.054(3) Uiso 1 1 d . . .
H32A H -0.0181 0.3439 0.7687 0.065 Uiso 1 1 calc R . .
H32B H -0.0065 0.2569 0.8221 0.065 Uiso 1 1 calc R . .
C33 C 0.070(2) 0.2753(19) 0.7117(15) 0.054(3) Uiso 1 1 d . . .
H33A H 0.1193 0.2434 0.7292 0.065 Uiso 1 1 calc R . .
H33B H 0.0035 0.2227 0.6822 0.065 Uiso 1 1 calc R . .
C34 C 0.065(2) 0.3960(19) 0.6100(15) 0.054(3) Uiso 1 1 d . . .
H34A H 0.0202 0.3449 0.5675 0.065 Uiso 1 1 calc R . .
H34B H 0.0134 0.4107 0.6444 0.065 Uiso 1 1 calc R . .
C35 C 0.143(2) 0.4875(19) 0.5737(15) 0.054(3) Uiso 1 1 d . . .
H35A H 0.1938 0.4716 0.5395 0.065 Uiso 1 1 calc R . .
H35B H 0.1006 0.5141 0.5382 0.065 Uiso 1 1 calc R . .
C36 C 0.153(2) 0.619(2) 0.6674(15) 0.054(3) Uiso 1 1 d . . .
H36A H 0.1536 0.6718 0.6293 0.065 Uiso 1 1 calc R . .
H36B H 0.0732 0.5728 0.6773 0.065 Uiso 1 1 calc R . .
C37 C 0.209(2) 0.6670(19) 0.7416(15) 0.054(3) Uiso 1 1 d . . .
H37A H 0.1710 0.7066 0.7649 0.065 Uiso 1 1 calc R . .
H37B H 0.2871 0.7154 0.7308 0.065 Uiso 1 1 calc R . .
C38 C 0.353(2) 0.3512(19) 0.8462(15) 0.054(3) Uiso 1 1 d . . .
H38A H 0.2828 0.3232 0.8763 0.065 Uiso 1 1 calc R . .
H38B H 0.3896 0.3047 0.8530 0.065 Uiso 1 1 calc R . .
C39 C 0.427(2) 0.4498(19) 0.8795(15) 0.054(3) Uiso 1 1 d . . .
H39A H 0.4381 0.4451 0.9385 0.065 Uiso 1 1 calc R . .
H39B H 0.5006 0.4745 0.8541 0.065 Uiso 1 1 calc R . .
C40 C 0.466(2) 0.6239(19) 0.8623(15) 0.054(3) Uiso 1 1 d . . .
H40A H 0.5251 0.6356 0.9044 0.065 Uiso 1 1 calc R . .
H40B H 0.4308 0.6700 0.8751 0.065 Uiso 1 1 calc R . .
C41 C 0.518(2) 0.650(2) 0.7831(15) 0.054(3) Uiso 1 1 d . . .
H41A H 0.5720 0.7234 0.7834 0.065 Uiso 1 1 calc R . .
H41B H 0.5590 0.6090 0.7712 0.065 Uiso 1 1 calc R . .
C42 C 0.473(2) 0.6378(19) 0.6414(15) 0.054(3) Uiso 1 1 d . . .
H42A H 0.4189 0.6491 0.6049 0.065 Uiso 1 1 calc R . .
H42B H 0.5465 0.6980 0.6384 0.065 Uiso 1 1 calc R . .
C43 C 0.484(2) 0.5503(19) 0.6129(15) 0.054(3) Uiso 1 1 d . . .
H43A H 0.5072 0.5586 0.5559 0.065 Uiso 1 1 calc R . .
H43B H 0.5406 0.5394 0.6464 0.065 Uiso 1 1 calc R . .
C44 C 0.378(2) 0.3713(19) 0.6277(15) 0.054(3) Uiso 1 1 d . . .
H44A H 0.4307 0.3655 0.5884 0.065 Uiso 1 1 calc R . .
H44B H 0.3022 0.3170 0.6134 0.065 Uiso 1 1 calc R . .
C45 C 0.411(2) 0.353(2) 0.7091(14) 0.054(3) Uiso 1 1 d . . .
H45A H 0.4129 0.2855 0.7107 0.065 Uiso 1 1 calc R . .
H45B H 0.4868 0.4064 0.7256 0.065 Uiso 1 1 calc R . .
As1 As 0.2621(2) 0.4798(2) 0.24446(17) 0.0294(12) Uani 1 1 d . . .
P1 P 0.2093(6) 0.6030(6) 0.2553(4) 0.049(3) Uiso 1 1 d . . .
P2 P 0.1033(7) 0.3492(6) 0.2571(5) 0.060(3) Uiso 1 1 d . . .
C11 C 0.3427(19) 0.7209(17) 0.2463(15) 0.027(3) Uiso 1 1 d . . .
C12 C 0.389(2) 0.7563(18) 0.1721(15) 0.027(3) Uiso 1 1 d . . .
C13 C 0.497(2) 0.8368(17) 0.1695(15) 0.027(3) Uiso 1 1 d . . .
H13 H 0.5289 0.8560 0.1179 0.033 Uiso 1 1 calc R . .
C14 C 0.559(2) 0.8894(18) 0.2360(15) 0.027(3) Uiso 1 1 d . . .
C15 C 0.509(2) 0.8574(17) 0.3083(14) 0.027(3) Uiso 1 1 d . . .
H15 H 0.5494 0.8928 0.3561 0.033 Uiso 1 1 calc R . .
C16 C 0.404(2) 0.7777(18) 0.3172(14) 0.027(3) Uiso 1 1 d . . .
C21 C 0.1425(18) 0.2385(17) 0.2404(15) 0.027(3) Uiso 1 1 d . . .
C22 C 0.1600(19) 0.2097(17) 0.1646(15) 0.027(3) Uiso 1 1 d . . .
C23 C 0.2105(18) 0.1456(17) 0.1612(14) 0.027(3) Uiso 1 1 d . . .
H23 H 0.2236 0.1263 0.1086 0.033 Uiso 1 1 calc R . .
C24 C 0.2446(19) 0.1060(17) 0.2259(15) 0.027(3) Uiso 1 1 d . . .
C25 C 0.2166(18) 0.1299(17) 0.2999(14) 0.027(3) Uiso 1 1 d . . .
H25 H 0.2337 0.1009 0.3466 0.033 Uiso 1 1 calc R . .
C26 C 0.1650(18) 0.1934(17) 0.3111(14) 0.027(3) Uiso 1 1 d . . .
C121 C 0.332(2) 0.719(2) 0.0857(16) 0.055(4) Uiso 1 1 d . . .
C122 C 0.345(3) 0.624(2) 0.0554(19) 0.109(3) Uiso 1 1 d . . .
H12A H 0.3173 0.6083 -0.0011 0.164 Uiso 1 1 calc R . .
H12B H 0.3019 0.5663 0.0892 0.164 Uiso 1 1 calc R . .
H12C H 0.4248 0.6383 0.0588 0.164 Uiso 1 1 calc R . .
C123 C 0.207(3) 0.697(2) 0.0829(19) 0.109(3) Uiso 1 1 d . . .
H12D H 0.1791 0.6877 0.0263 0.164 Uiso 1 1 calc R . .
H12E H 0.1982 0.7538 0.1085 0.164 Uiso 1 1 calc R . .
H12F H 0.1637 0.6341 0.1122 0.164 Uiso 1 1 calc R . .
C124 C 0.379(3) 0.799(2) 0.0213(19) 0.109(3) Uiso 1 1 d . . .
H12G H 0.3350 0.7729 -0.0297 0.164 Uiso 1 1 calc R . .
H12H H 0.4576 0.8144 0.0129 0.164 Uiso 1 1 calc R . .
H12I H 0.3735 0.8612 0.0392 0.164 Uiso 1 1 calc R . .
C141 C 0.679(2) 0.973(2) 0.2284(17) 0.055(4) Uiso 1 1 d . . .
C142 C 0.763(3) 0.933(2) 0.2429(19) 0.109(3) Uiso 1 1 d . . .
H14A H 0.8376 0.9904 0.2507 0.164 Uiso 1 1 calc R . .
H14B H 0.7625 0.8910 0.1960 0.164 Uiso 1 1 calc R . .
H14C H 0.7441 0.8919 0.2915 0.164 Uiso 1 1 calc R . .
C143 C 0.689(3) 1.041(2) 0.1610(19) 0.109(3) Uiso 1 1 d . . .
H14D H 0.7533 1.1072 0.1719 0.164 Uiso 1 1 calc R . .
H14E H 0.6201 1.0502 0.1553 0.164 Uiso 1 1 calc R . .
H14F H 0.7003 1.0104 0.1107 0.164 Uiso 1 1 calc R . .
C144 C 0.708(3) 1.047(2) 0.2980(19) 0.109(3) Uiso 1 1 d . . .
H14G H 0.7833 1.1028 0.2914 0.164 Uiso 1 1 calc R . .
H14H H 0.7070 1.0126 0.3487 0.164 Uiso 1 1 calc R . .
H14I H 0.6530 1.0757 0.2998 0.164 Uiso 1 1 calc R . .
C161 C 0.356(2) 0.761(2) 0.4054(16) 0.055(4) Uiso 1 1 d . . .
C162 C 0.336(3) 0.657(2) 0.4363(19) 0.109(3) Uiso 1 1 d . . .
H16A H 0.3192 0.6534 0.4940 0.164 Uiso 1 1 calc R . .
H16B H 0.4030 0.6456 0.4289 0.164 Uiso 1 1 calc R . .
H16C H 0.2719 0.6039 0.4058 0.164 Uiso 1 1 calc R . .
C163 C 0.243(3) 0.769(2) 0.4039(19) 0.109(3) Uiso 1 1 d . . .
H16D H 0.2069 0.7480 0.4561 0.164 Uiso 1 1 calc R . .
H16E H 0.1930 0.7242 0.3604 0.164 Uiso 1 1 calc R . .
H16F H 0.2562 0.8397 0.3942 0.164 Uiso 1 1 calc R . .
C164 C 0.434(3) 0.847(2) 0.4652(19) 0.109(3) Uiso 1 1 d . . .
H16G H 0.4068 0.8309 0.5203 0.164 Uiso 1 1 calc R . .
H16H H 0.4344 0.9119 0.4498 0.164 Uiso 1 1 calc R . .
H16I H 0.5108 0.8528 0.4635 0.164 Uiso 1 1 calc R . .
C221 C 0.112(2) 0.230(2) 0.0827(16) 0.055(4) Uiso 1 1 d . . .
C222 C 0.099(3) 0.148(2) 0.0181(19) 0.109(3) Uiso 1 1 d . . .
H22A H 0.0594 0.1563 -0.0302 0.164 Uiso 1 1 calc R . .
H22B H 0.0565 0.0801 0.0398 0.164 Uiso 1 1 calc R . .
H22C H 0.1739 0.1558 0.0033 0.164 Uiso 1 1 calc R . .
C223 C 0.201(3) 0.327(2) 0.0461(19) 0.109(3) Uiso 1 1 d . . .
H22D H 0.1718 0.3396 -0.0057 0.164 Uiso 1 1 calc R . .
H22E H 0.2694 0.3183 0.0370 0.164 Uiso 1 1 calc R . .
H22F H 0.2185 0.3851 0.0836 0.164 Uiso 1 1 calc R . .
C224 C 0.008(3) 0.242(2) 0.0884(19) 0.109(3) Uiso 1 1 d . . .
H22G H -0.0128 0.2588 0.0351 0.164 Uiso 1 1 calc R . .
H22H H 0.0193 0.2964 0.1279 0.164 Uiso 1 1 calc R . .
H22I H -0.0525 0.1775 0.1059 0.164 Uiso 1 1 calc R . .
C241 C 0.311(2) 0.039(2) 0.2163(17) 0.055(4) Uiso 1 1 d . . .
C242 C 0.394(3) 0.064(2) 0.2824(19) 0.109(3) Uiso 1 1 d . . .
H24A H 0.4347 0.0215 0.2763 0.164 Uiso 1 1 calc R . .
H24B H 0.3563 0.0494 0.3343 0.164 Uiso 1 1 calc R . .
H24C H 0.4472 0.1359 0.2812 0.164 Uiso 1 1 calc R . .
C243 C 0.217(3) -0.070(2) 0.2243(19) 0.109(3) Uiso 1 1 d . . .
H24D H 0.2490 -0.1194 0.2206 0.164 Uiso 1 1 calc R . .
H24E H 0.1597 -0.0850 0.1806 0.164 Uiso 1 1 calc R . .
H24F H 0.1816 -0.0763 0.2769 0.164 Uiso 1 1 calc R . .
C244 C 0.359(3) 0.049(2) 0.1343(19) 0.109(3) Uiso 1 1 d . . .
H24G H 0.4036 0.0099 0.1318 0.164 Uiso 1 1 calc R . .
H24H H 0.4077 0.1210 0.1245 0.164 Uiso 1 1 calc R . .
H24I H 0.2983 0.0224 0.0928 0.164 Uiso 1 1 calc R . .
C261 C 0.129(2) 0.202(2) 0.3993(16) 0.055(4) Uiso 1 1 d . . .
C262 C 0.143(3) 0.127(2) 0.4549(19) 0.109(3) Uiso 1 1 d . . .
H26A H 0.1252 0.1395 0.5102 0.164 Uiso 1 1 calc R . .
H26B H 0.2208 0.1365 0.4541 0.164 Uiso 1 1 calc R . .
H26C H 0.0921 0.0577 0.4366 0.164 Uiso 1 1 calc R . .
C263 C 0.005(3) 0.177(2) 0.4035(19) 0.109(3) Uiso 1 1 d . . .
H26D H -0.0120 0.1865 0.4594 0.164 Uiso 1 1 calc R . .
H26E H -0.0399 0.1056 0.3857 0.164 Uiso 1 1 calc R . .
H26F H -0.0118 0.2220 0.3680 0.164 Uiso 1 1 calc R . .
C264 C 0.201(3) 0.309(2) 0.4383(19) 0.109(3) Uiso 1 1 d . . .
H26G H 0.1790 0.3100 0.4945 0.164 Uiso 1 1 calc R . .
H26H H 0.1883 0.3601 0.4075 0.164 Uiso 1 1 calc R . .
H26I H 0.2803 0.3231 0.4374 0.164 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
Li1 O7 2.27(4) . ?
Li1 O2 2.30(4) . ?
Li1 O5 2.30(4) . ?
Li1 O1 2.35(4) . ?
Li1 O3 2.36(4) . ?
Li1 O6 2.41(4) . ?
Li1 O4 2.45(4) . ?
Li1 O8 2.49(4) . ?
O1 C30 1.43(2) . ?
O1 C37 1.45(2) . ?
O2 C32 1.44(2) . ?
O2 C31 1.46(2) . ?
O3 C34 1.44(2) . ?
O3 C33 1.44(2) . ?
O4 C35 1.42(2) . ?
O4 C36 1.43(2) . ?
O5 C45 1.43(2) . ?
O5 C38 1.44(2) . ?
O6 C39 1.40(2) . ?
O6 C40 1.45(2) . ?
O7 C41 1.37(2) . ?
O7 C42 1.48(2) . ?
O8 C44 1.41(2) . ?
O8 C43 1.42(2) . ?
C30 C31 1.45(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.50(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.43(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.42(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.43(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.47(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.42(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.47(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
As1 P2 2.150(9) . ?
As1 P1 2.196(8) . ?
P1 C11 1.86(2) . ?
P2 C21 1.91(2) . ?
C11 C12 1.39(3) . ?
C11 C16 1.43(3) . ?
C12 C13 1.40(3) . ?
C12 C121 1.57(3) . ?
C13 C14 1.36(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.36(3) . ?
C14 C141 1.54(3) . ?
C15 C16 1.38(3) . ?
C15 H15 0.9500 . ?
C16 C161 1.58(3) . ?
C21 C22 1.37(3) . ?
C21 C26 1.43(3) . ?
C22 C23 1.36(3) . ?
C22 C221 1.56(3) . ?
C23 C24 1.38(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(3) . ?
C24 C241 1.57(3) . ?
C25 C26 1.38(3) . ?
C25 H25 0.9500 . ?
C26 C261 1.56(3) . ?
C121 C124 1.52(3) . ?
C121 C122 1.54(3) . ?
C121 C123 1.55(3) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C141 C143 1.47(3) . ?
C141 C142 1.47(3) . ?
C141 C144 1.49(3) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C161 C162 1.52(3) . ?
C161 C164 1.55(3) . ?
C161 C163 1.56(3) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C221 C224 1.46(3) . ?
C221 C222 1.53(3) . ?
C221 C223 1.54(3) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C241 C242 1.46(3) . ?
C241 C244 1.49(3) . ?
C241 C243 1.55(3) . ?
C242 H24A 0.9800 . ?
C242 H24B 0.9800 . ?
C242 H24C 0.9800 . ?
C243 H24D 0.9800 . ?
C243 H24E 0.9800 . ?
C243 H24F 0.9800 . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
C261 C262 1.50(3) . ?
C261 C263 1.51(3) . ?
C261 C264 1.54(3) . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C264 H26G 0.9800 . ?
C264 H26H 0.9800 . ?
C264 H26I 0.9800 . ?

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
O7 Li1 O2 146(2) . . ?
O7 Li1 O5 107.5(17) . . ?
O2 Li1 O5 81.4(14) . . ?
O7 Li1 O1 83.4(14) . . ?
O2 Li1 O1 72.3(13) . . ?
O5 Li1 O1 144.3(19) . . ?
O7 Li1 O3 140.6(19) . . ?
O2 Li1 O3 72.2(13) . . ?
O5 Li1 O3 83.1(14) . . ?
O1 Li1 O3 110.3(17) . . ?
O7 Li1 O6 72.5(13) . . ?
O2 Li1 O6 79.9(13) . . ?
O5 Li1 O6 70.9(12) . . ?
O1 Li1 O6 80.9(14) . . ?
O3 Li1 O6 144.3(19) . . ?
O7 Li1 O4 81.3(14) . . ?
O2 Li1 O4 111.7(17) . . ?
O5 Li1 O4 143.2(19) . . ?
O1 Li1 O4 70.9(12) . . ?
O3 Li1 O4 69.7(12) . . ?
O6 Li1 O4 143.4(19) . . ?
O7 Li1 O8 70.8(12) . . ?
O2 Li1 O8 141.2(19) . . ?
O5 Li1 O8 71.3(12) . . ?
O1 Li1 O8 142.7(18) . . ?
O3 Li1 O8 77.5(13) . . ?
O6 Li1 O8 114.6(16) . . ?
O4 Li1 O8 78.7(13) . . ?
C30 O1 C37 114.5(18) . . ?
C30 O1 Li1 113.6(17) . . ?
C37 O1 Li1 109.1(16) . . ?
C32 O2 C31 113.8(18) . . ?
C32 O2 Li1 116.3(17) . . ?
C31 O2 Li1 109.2(17) . . ?
C34 O3 C33 117.7(18) . . ?
C34 O3 Li1 113.8(17) . . ?
C33 O3 Li1 106.4(16) . . ?
C35 O4 C36 115.7(19) . . ?
C35 O4 Li1 108.8(17) . . ?
C36 O4 Li1 111.0(17) . . ?
C45 O5 C38 113.3(18) . . ?
C45 O5 Li1 115.6(17) . . ?
C38 O5 Li1 111.1(17) . . ?
C39 O6 C40 113.0(19) . . ?
C39 O6 Li1 112.4(17) . . ?
C40 O6 Li1 105.5(16) . . ?
C41 O7 C42 113.4(18) . . ?
C41 O7 Li1 116.4(18) . . ?
C42 O7 Li1 109.8(17) . . ?
C44 O8 C43 114.9(18) . . ?
C44 O8 Li1 104.6(16) . . ?
C43 O8 Li1 112.2(17) . . ?
O1 C30 C31 105(2) . . ?
O1 C30 H30A 110.6 . . ?
C31 C30 H30A 110.6 . . ?
O1 C30 H30B 110.6 . . ?
C31 C30 H30B 110.6 . . ?
H30A C30 H30B 108.8 . . ?
C30 C31 O2 112(2) . . ?
C30 C31 H31A 109.2 . . ?
O2 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
O2 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
O2 C32 C33 105(2) . . ?
O2 C32 H32A 110.7 . . ?
C33 C32 H32A 110.7 . . ?
O2 C32 H32B 110.7 . . ?
C33 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
O3 C33 C32 111(2) . . ?
O3 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 O3 107(2) . . ?
C35 C34 H34A 110.2 . . ?
O3 C34 H34A 110.2 . . ?
C35 C34 H34B 110.2 . . ?
O3 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
O4 C35 C34 112(2) . . ?
O4 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
O4 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 O4 110(2) . . ?
C37 C36 H36A 109.8 . . ?
O4 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
O4 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 O1 112(2) . . ?
C36 C37 H37A 109.1 . . ?
O1 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
O1 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 O5 111(2) . . ?
C39 C38 H38A 109.3 . . ?
O5 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
O5 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
O6 C39 C38 111(2) . . ?
O6 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
O6 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
O6 C40 C41 114(2) . . ?
O6 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
O6 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
O7 C41 C40 108(2) . . ?
O7 C41 H41A 110.1 . . ?
C40 C41 H41A 110.1 . . ?
O7 C41 H41B 110.1 . . ?
C40 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
C43 C42 O7 114(2) . . ?
C43 C42 H42A 108.7 . . ?
O7 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
O7 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
O8 C43 C42 106(2) . . ?
O8 C43 H43A 110.4 . . ?
C42 C43 H43A 110.4 . . ?
O8 C43 H43B 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
O8 C44 C45 115(2) . . ?
O8 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
O8 C44 H44B 108.5 . . ?
C45 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
O5 C45 C44 105(2) . . ?
O5 C45 H45A 110.7 . . ?
C44 C45 H45A 110.7 . . ?
O5 C45 H45B 110.7 . . ?
C44 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
P2 As1 P1 100.2(3) . . ?
C11 P1 As1 103.5(7) . . ?
C21 P2 As1 102.0(7) . . ?
C12 C11 C16 117(2) . . ?
C12 C11 P1 122.4(19) . . ?
C16 C11 P1 120.9(18) . . ?
C11 C12 C13 120(2) . . ?
C11 C12 C121 127(2) . . ?
C13 C12 C121 113(2) . . ?
C14 C13 C12 124(2) . . ?
C14 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C13 C14 C15 115(2) . . ?
C13 C14 C141 121(2) . . ?
C15 C14 C141 124(2) . . ?
C14 C15 C16 125(2) . . ?
C14 C15 H15 117.5 . . ?
C16 C15 H15 117.5 . . ?
C15 C16 C11 119(2) . . ?
C15 C16 C161 117(2) . . ?
C11 C16 C161 124(2) . . ?
C22 C21 C26 120(2) . . ?
C22 C21 P2 122.0(19) . . ?
C26 C21 P2 117.2(18) . . ?
C23 C22 C21 117(2) . . ?
C23 C22 C221 117(2) . . ?
C21 C22 C221 126(2) . . ?
C22 C23 C24 127(2) . . ?
C22 C23 H23 116.6 . . ?
C24 C23 H23 116.6 . . ?
C25 C24 C23 114(2) . . ?
C25 C24 C241 123(2) . . ?
C23 C24 C241 123(2) . . ?
C24 C25 C26 124(2) . . ?
C24 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C21 117(2) . . ?
C25 C26 C261 116(2) . . ?
C21 C26 C261 127(2) . . ?
C124 C121 C122 107(2) . . ?
C124 C121 C123 101(2) . . ?
C122 C121 C123 110(2) . . ?
C124 C121 C12 114(2) . . ?
C122 C121 C12 112(2) . . ?
C123 C121 C12 112(2) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C143 C141 C142 121(3) . . ?
C143 C141 C144 100(2) . . ?
C142 C141 C144 100(2) . . ?
C143 C141 C14 113(2) . . ?
C142 C141 C14 111(2) . . ?
C144 C141 C14 110(2) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C162 C161 C164 111(2) . . ?
C162 C161 C163 108(2) . . ?
C164 C161 C163 105(2) . . ?
C162 C161 C16 111(2) . . ?
C164 C161 C16 111(2) . . ?
C163 C161 C16 109(2) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C224 C221 C222 111(2) . . ?
C224 C221 C223 108(2) . . ?
C222 C221 C223 102(2) . . ?
C224 C221 C22 115(2) . . ?
C222 C221 C22 111(2) . . ?
C223 C221 C22 109(2) . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C224 H22G 109.5 . . ?
C221 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C221 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
C242 C241 C244 113(3) . . ?
C242 C241 C243 110(3) . . ?
C244 C241 C243 109(2) . . ?
C242 C241 C24 110(2) . . ?
C244 C241 C24 112(2) . . ?
C243 C241 C24 102(2) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C262 C261 C263 104(2) . . ?
C262 C261 C264 106(2) . . ?
C263 C261 C264 110(2) . . ?
C262 C261 C26 113(2) . . ?
C263 C261 C26 113(2) . . ?
C264 C261 C26 111(2) . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
H26A C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
H26D C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C264 H26G 109.5 . . ?
C261 C264 H26H 109.5 . . ?
H26G C264 H26H 109.5 . . ?
C261 C264 H26I 109.5 . . ?
H26G C264 H26I 109.5 . . ?
H26H C264 H26I 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        33.40
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 976382'
