#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:18:02 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262479 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127703.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127703
loop_
_publ_author_name
'Sumida, Akifumi'
'Kobayashi, Ryosuke'
'Yumura, Takashi'
'Imoto, Hiroaki'
'Naka, Kensuke'
_publ_section_title
;
 Dibenzoarsacrowns: an experimental and computational study on the
 coordination behaviors.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2013
_journal_page_last               2016
_journal_paper_doi               10.1039/d0cc07191a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C29 H35 As Cl2 F6 Li O7 P'
_chemical_formula_sum            'C29 H35 As Cl2 F6 Li O7 P'
_chemical_formula_weight         793.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-09-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                70.933(13)
_cell_angle_beta                 79.936(13)
_cell_angle_gamma                78.162(15)
_cell_formula_units_Z            2
_cell_length_a                   11.163(5)
_cell_length_b                   12.784(5)
_cell_length_c                   13.105(6)
_cell_measurement_reflns_used    5554
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.04
_cell_volume                     1718.2(13)
_computing_cell_refinement       DTREK
_computing_data_collection       DTREK
_computing_data_reduction        DTREK
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18286
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         3.036
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0449P)²+0.7688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                7235
_reflns_number_total             7862
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0cc07191a2.cif
_cod_data_source_block           4+LiPF6
_cod_depositor_comments
'Adding full bibliography for 7127700--7127710.cif.'
_cod_original_cell_volume        1718.3(13)
_cod_database_code               7127703
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.97155(2) 0.77757(2) 0.30448(2) 0.01498(6) Uani 1 2 d . . .
Cl1 Cl 0.64931(6) 0.83288(6) 0.48012(6) 0.04307(15) Uani 1 2 d . . .
Cl2 Cl 0.38315(7) 0.85611(8) 0.54040(7) 0.0605(2) Uani 1 2 d . . .
P1 P 0.61887(5) 0.72640(4) -0.10963(4) 0.02014(11) Uani 1 2 d . . .
F1 F 0.54479(13) 0.70712(13) 0.01103(10) 0.0386(3) Uani 1 2 d . . .
F2 F 0.69395(12) 0.74598(11) -0.22744(11) 0.0337(3) Uani 1 2 d . . .
F3 F 0.74203(12) 0.71699(12) -0.05706(13) 0.0407(4) Uani 1 2 d . . .
F4 F 0.49448(12) 0.73511(13) -0.15766(10) 0.0359(3) Uani 1 2 d . . .
F5 F 0.64733(14) 0.59437(11) -0.09040(11) 0.0379(3) Uani 1 2 d . . .
F6 F 0.59262(12) 0.85803(10) -0.12712(11) 0.0328(3) Uani 1 2 d . . .
O1 O 1.04449(12) 0.54246(11) 0.30232(11) 0.0193(3) Uani 1 2 d . . .
O2 O 0.89165(13) 0.44253(12) 0.20893(11) 0.0226(3) Uani 1 2 d . . .
O3 O 0.63574(13) 0.51212(12) 0.20042(12) 0.0236(3) Uani 1 2 d . . .
O4 O 0.47912(13) 0.68984(12) 0.23596(11) 0.0212(3) Uani 1 2 d . . .
O5 O 0.60782(12) 0.86061(11) 0.14824(11) 0.0207(3) Uani 1 2 d . . .
O6 O 0.86126(11) 0.88763(11) 0.10541(10) 0.0177(3) Uani 1 2 d . . .
O7 O 0.78225(15) 0.66335(14) 0.20031(14) 0.0281(3) Uani 1 2 d . . .
C1 C 1.09129(16) 0.66171(16) 0.38870(15) 0.0172(4) Uani 1 2 d . . .
C2 C 1.14856(18) 0.67794(18) 0.46759(16) 0.0222(4) Uani 1 2 d . . .
C3 C 1.21868(19) 0.58866(19) 0.53664(16) 0.0264(4) Uani 1 2 d . . .
C4 C 1.23197(18) 0.48269(19) 0.52680(16) 0.0267(5) Uani 1 2 d . . .
C5 C 1.17620(18) 0.46381(17) 0.44826(17) 0.0234(4) Uani 1 2 d . . .
C6 C 1.10539(17) 0.55331(16) 0.38055(15) 0.0185(4) Uani 1 2 d . . .
C7 C 1.07879(19) 0.43873(17) 0.27676(18) 0.0253(4) Uani 1 2 d . . .
C8 C 1.02008(19) 0.44918(19) 0.17822(18) 0.0267(4) Uani 1 2 d . . .
C9 C 0.8329(2) 0.44637(18) 0.11900(17) 0.0250(4) Uani 1 2 d . . .
C10 C 0.7030(2) 0.42488(17) 0.15805(17) 0.0247(4) Uani 1 2 d . . .
C11 C 0.51023(19) 0.50031(18) 0.23926(18) 0.0270(4) Uani 1 2 d . . .
C12 C 0.46301(19) 0.58035(18) 0.30511(17) 0.0245(4) Uani 1 2 d . . .
C13 C 0.47139(18) 0.76792(17) 0.29420(16) 0.0228(4) Uani 1 2 d . . .
C14 C 0.49288(18) 0.87862(17) 0.21263(16) 0.0229(4) Uani 1 2 d . . .
C15 C 0.65184(17) 0.96273(16) 0.08569(16) 0.0195(4) Uani 1 2 d . . .
C16 C 0.77656(17) 0.93637(16) 0.02579(15) 0.0176(4) Uani 1 2 d . . .
C17 C 0.98067(16) 0.84812(15) 0.07215(15) 0.0159(3) Uani 1 2 d . . .
C18 C 1.02895(18) 0.86253(16) -0.03588(15) 0.0184(4) Uani 1 2 d . . .
C19 C 1.15249(18) 0.81974(16) -0.05936(16) 0.0208(4) Uani 1 2 d . . .
C20 C 1.22610(18) 0.76286(16) 0.02275(16) 0.0208(4) Uani 1 2 d . . .
C21 C 1.17625(17) 0.74837(16) 0.13084(16) 0.0183(4) Uani 1 2 d . . .
C22 C 1.05341(16) 0.79104(15) 0.15679(14) 0.0148(3) Uani 1 2 d . . .
C23 C 1.01628(18) 0.91210(16) 0.31848(15) 0.0182(4) Uani 1 2 d . . .
C24 C 0.9244(2) 0.98805(19) 0.3544(2) 0.0317(5) Uani 1 2 d . . .
C25 C 0.9524(3) 1.0866(2) 0.3608(3) 0.0446(6) Uani 1 2 d . . .
C26 C 1.0710(2) 1.1096(2) 0.3338(2) 0.0379(6) Uani 1 2 d . . .
C27 C 1.1633(2) 1.03516(18) 0.29762(18) 0.0283(4) Uani 1 2 d . . .
C28 C 1.13538(18) 0.93801(17) 0.28907(17) 0.0227(4) Uani 1 2 d . . .
C29 C 0.5269(3) 0.8485(3) 0.5819(2) 0.0451(6) Uani 1 2 d . . .
Li1 Li 0.6377(3) 0.6916(3) 0.1349(3) 0.0244(7) Uani 1 2 d . . .
H1 H 0.812(3) 0.711(3) 0.206(3) 0.050(9) Uiso 1 2 d . . .
H2 H 1.13979 0.74946 0.47418 0.0267 Uiso 1 2 calc R . .
H3 H 1.25627 0.60049 0.58903 0.0317 Uiso 1 2 calc R . .
H4 H 1.27861 0.42302 0.57298 0.0321 Uiso 1 2 calc R . .
H5 H 1.18634 0.39228 0.44139 0.0281 Uiso 1 2 calc R . .
H6 H 0.821(3) 0.604(3) 0.220(2) 0.035(8) Uiso 1 2 d . . .
H8A H 1.03025 0.52029 0.12355 0.0320 Uiso 1 2 calc R . .
H8B H 1.05965 0.38947 0.14746 0.0320 Uiso 1 2 calc R . .
H9A H 0.87788 0.39011 0.08565 0.0300 Uiso 1 2 calc R . .
H9B H 0.83267 0.51936 0.06488 0.0300 Uiso 1 2 calc R . .
H10A H 0.6642 0.42247 0.0983 0.0297 Uiso 1 2 calc R . .
H10B H 0.70305 0.35314 0.21414 0.0297 Uiso 1 2 calc R . .
H11A H 0.50422 0.42394 0.28404 0.0323 Uiso 1 2 calc R . .
H11B H 0.46254 0.51845 0.17884 0.0323 Uiso 1 2 calc R . .
H12A H 0.37654 0.5779 0.33145 0.0293 Uiso 1 2 calc R . .
H12B H 0.50861 0.56012 0.36718 0.0293 Uiso 1 2 calc R . .
H13A H 0.53311 0.74213 0.34447 0.0273 Uiso 1 2 calc R . .
H13B H 0.39072 0.77572 0.33541 0.0273 Uiso 1 2 calc R . .
H14A H 0.42675 0.90782 0.16677 0.0274 Uiso 1 2 calc R . .
H14B H 0.49519 0.93247 0.2497 0.0274 Uiso 1 2 calc R . .
H15A H 0.65785 1.0053 0.13328 0.0234 Uiso 1 2 calc R . .
H15B H 0.59462 1.00774 0.03417 0.0234 Uiso 1 2 calc R . .
H16A H 0.77416 0.88423 -0.01322 0.0212 Uiso 1 2 calc R . .
H16B H 0.80151 1.00425 -0.02613 0.0212 Uiso 1 2 calc R . .
H18 H 0.97983 0.89998 -0.09149 0.0221 Uiso 1 2 calc R . .
H19 H 1.1859 0.82964 -0.13141 0.0250 Uiso 1 2 calc R . .
H20 H 1.3082 0.7345 0.006 0.0249 Uiso 1 2 calc R . .
H21 H 1.22544 0.70985 0.18617 0.0220 Uiso 1 2 calc R . .
H24 H 0.84413 0.97284 0.3741 0.0381 Uiso 1 2 calc R . .
H25 H 0.89025 1.13762 0.38358 0.0536 Uiso 1 2 calc R . .
H26 H 1.08913 1.175 0.33996 0.0455 Uiso 1 2 calc R . .
H27 H 1.24365 1.05033 0.27914 0.0339 Uiso 1 2 calc R . .
H28 H 1.1973 0.88899 0.26317 0.0272 Uiso 1 2 calc R . .
H29A H 0.53842 0.78543 0.64699 0.0541 Uiso 1 2 calc R . .
H29B H 0.52811 0.91618 0.59969 0.0541 Uiso 1 2 calc R . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Li Li -0.0003 0.0001
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 As1 C22 100.17(8) yes . . .
C1 As1 C23 100.33(9) yes . . .
C22 As1 C23 97.18(8) yes . . .
F1 P1 F2 178.84(9) yes . . .
F1 P1 F3 87.89(9) yes . . .
F1 P1 F4 90.17(8) yes . . .
F1 P1 F5 90.42(8) yes . . .
F1 P1 F6 89.24(8) yes . . .
F2 P1 F3 91.00(9) yes . . .
F2 P1 F4 90.94(8) yes . . .
F2 P1 F5 89.91(8) yes . . .
F2 P1 F6 90.41(7) yes . . .
F3 P1 F4 178.06(8) yes . . .
F3 P1 F5 89.14(9) yes . . .
F3 P1 F6 89.64(8) yes . . .
F4 P1 F5 90.89(9) yes . . .
F4 P1 F6 90.32(8) yes . . .
F5 P1 F6 178.74(9) yes . . .
P1 F1 Li1 118.62(13) yes . . .
C6 O1 C7 116.12(15) yes . . .
C8 O2 C9 111.41(16) yes . . .
C10 O3 C11 113.92(18) yes . . .
C10 O3 Li1 128.66(15) yes . . .
C11 O3 Li1 105.68(14) yes . . .
C12 O4 C13 113.02(16) yes . . .
C12 O4 Li1 113.04(15) yes . . .
C13 O4 Li1 109.31(18) yes . . .
C14 O5 C15 112.71(14) yes . . .
C14 O5 Li1 108.93(15) yes . . .
C15 O5 Li1 135.04(15) yes . . .
C16 O6 C17 118.54(15) yes . . .
As1 C1 C2 123.06(16) yes . . .
As1 C1 C6 117.73(16) yes . . .
C2 C1 C6 118.49(17) yes . . .
C1 C2 C3 121.0(2) yes . . .
C2 C3 C4 119.6(2) yes . . .
C3 C4 C5 120.80(18) yes . . .
C4 C5 C6 119.2(2) yes . . .
O1 C6 C1 115.66(15) yes . . .
O1 C6 C5 123.3(2) yes . . .
C1 C6 C5 121.0(2) yes . . .
O1 C7 C8 108.67(16) yes . . .
O2 C8 C7 109.29(17) yes . . .
O2 C9 C10 109.36(17) yes . . .
O3 C10 C9 109.3(2) yes . . .
O3 C11 C12 106.7(2) yes . . .
O4 C12 C11 107.47(16) yes . . .
O4 C13 C14 107.74(17) yes . . .
O5 C14 C13 107.90(15) yes . . .
O5 C15 C16 109.42(15) yes . . .
O6 C16 C15 107.08(15) yes . . .
O6 C17 C18 124.21(16) yes . . .
O6 C17 C22 114.59(16) yes . . .
C18 C17 C22 121.19(16) yes . . .
C17 C18 C19 118.78(17) yes . . .
C18 C19 C20 121.11(18) yes . . .
C19 C20 C21 119.51(17) yes . . .
C20 C21 C22 120.69(17) yes . . .
As1 C22 C17 116.19(13) yes . . .
As1 C22 C21 125.10(14) yes . . .
C17 C22 C21 118.71(17) yes . . .
As1 C23 C24 118.79(17) yes . . .
As1 C23 C28 122.79(16) yes . . .
C24 C23 C28 118.3(2) yes . . .
C23 C24 C25 120.1(2) yes . . .
C24 C25 C26 120.8(3) yes . . .
C25 C26 C27 119.8(3) yes . . .
C26 C27 C28 119.6(2) yes . . .
C23 C28 C27 121.35(19) yes . . .
Cl1 C29 Cl2 111.92(18) yes . . .
F1 Li1 O3 92.83(19) yes . . .
F1 Li1 O4 90.36(17) yes . . .
F1 Li1 O5 103.92(15) yes . . .
F1 Li1 O7 153.1(2) yes . . .
O3 Li1 O4 79.62(13) yes . . .
O3 Li1 O5 153.27(19) yes . . .
O3 Li1 O7 86.26(14) yes . . .
O4 Li1 O5 79.60(14) yes . . .
O4 Li1 O7 115.8(2) yes . . .
O5 Li1 O7 87.82(19) yes . . .
Li1 O7 H1 123(2) no . . .
Li1 O7 H6 123(3) no . . .
H1 O7 H6 114(3) no . . .
C1 C2 H2 119.494 no . . .
C3 C2 H2 119.497 no . . .
C2 C3 H3 120.225 no . . .
C4 C3 H3 120.221 no . . .
C3 C4 H4 119.600 no . . .
C5 C4 H4 119.602 no . . .
C4 C5 H5 120.420 no . . .
C6 C5 H5 120.429 no . . .
O2 C8 H8A 109.813 no . . .
O2 C8 H8B 109.819 no . . .
C7 C8 H8A 109.823 no . . .
C7 C8 H8B 109.823 no . . .
H8A C8 H8B 108.256 no . . .
O2 C9 H9A 109.798 no . . .
O2 C9 H9B 109.798 no . . .
C10 C9 H9A 109.812 no . . .
C10 C9 H9B 109.803 no . . .
H9A C9 H9B 108.253 no . . .
O3 C10 H10A 109.828 no . . .
O3 C10 H10B 109.829 no . . .
C9 C10 H10A 109.829 no . . .
C9 C10 H10B 109.828 no . . .
H10A C10 H10B 108.263 no . . .
O3 C11 H11A 110.394 no . . .
O3 C11 H11B 110.393 no . . .
C12 C11 H11A 110.400 no . . .
C12 C11 H11B 110.394 no . . .
H11A C11 H11B 108.609 no . . .
O4 C12 H12A 110.224 no . . .
O4 C12 H12B 110.210 no . . .
C11 C12 H12A 110.217 no . . .
C11 C12 H12B 110.217 no . . .
H12A C12 H12B 108.501 no . . .
O4 C13 H13A 110.157 no . . .
O4 C13 H13B 110.166 no . . .
C14 C13 H13A 110.162 no . . .
C14 C13 H13B 110.160 no . . .
H13A C13 H13B 108.459 no . . .
O5 C14 H14A 110.123 no . . .
O5 C14 H14B 110.126 no . . .
C13 C14 H14A 110.123 no . . .
C13 C14 H14B 110.128 no . . .
H14A C14 H14B 108.440 no . . .
O5 C15 H15A 109.792 no . . .
O5 C15 H15B 109.787 no . . .
C16 C15 H15A 109.788 no . . .
C16 C15 H15B 109.796 no . . .
H15A C15 H15B 108.238 no . . .
O6 C16 H16A 110.299 no . . .
O6 C16 H16B 110.310 no . . .
C15 C16 H16A 110.295 no . . .
C15 C16 H16B 110.303 no . . .
H16A C16 H16B 108.552 no . . .
C17 C18 H18 120.612 no . . .
C19 C18 H18 120.608 no . . .
C18 C19 H19 119.442 no . . .
C20 C19 H19 119.444 no . . .
C19 C20 H20 120.248 no . . .
C21 C20 H20 120.247 no . . .
C20 C21 H21 119.653 no . . .
C22 C21 H21 119.657 no . . .
C23 C24 H24 119.957 no . . .
C25 C24 H24 119.957 no . . .
C24 C25 H25 119.615 no . . .
C26 C25 H25 119.607 no . . .
C25 C26 H26 120.088 no . . .
C27 C26 H26 120.085 no . . .
C26 C27 H27 120.205 no . . .
C28 C27 H27 120.212 no . . .
C23 C28 H28 119.322 no . . .
C27 C28 H28 119.326 no . . .
Cl1 C29 H29A 109.229 no . . .
Cl1 C29 H29B 109.233 no . . .
Cl2 C29 H29A 109.227 no . . .
Cl2 C29 H29B 109.231 no . . .
H29A C29 H29B 107.919 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 C1 1.9581(18) yes . .
As1 C22 1.9594(19) yes . .
As1 C23 1.957(2) yes . .
Cl1 C29 1.764(3) yes . .
Cl2 C29 1.757(3) yes . .
P1 F1 1.6177(15) yes . .
P1 F2 1.5906(15) yes . .
P1 F3 1.6089(18) yes . .
P1 F4 1.5916(17) yes . .
P1 F5 1.5948(16) yes . .
P1 F6 1.5935(15) yes . .
F1 Li1 2.011(4) yes . .
O1 C6 1.381(3) yes . .
O1 C7 1.433(3) yes . .
O2 C8 1.432(3) yes . .
O2 C9 1.428(3) yes . .
O3 C10 1.425(3) yes . .
O3 C11 1.426(3) yes . .
O3 Li1 2.174(4) yes . .
O4 C12 1.425(2) yes . .
O4 C13 1.423(3) yes . .
O4 Li1 2.016(4) yes . .
O5 C14 1.428(2) yes . .
O5 C15 1.429(2) yes . .
O5 Li1 2.177(4) yes . .
O6 C16 1.432(2) yes . .
O6 C17 1.374(2) yes . .
O7 Li1 1.874(4) yes . .
C1 C2 1.395(3) yes . .
C1 C6 1.399(3) yes . .
C2 C3 1.393(3) yes . .
C3 C4 1.378(4) yes . .
C4 C5 1.398(4) yes . .
C5 C6 1.390(3) yes . .
C7 C8 1.504(4) yes . .
C9 C10 1.502(3) yes . .
C11 C12 1.505(4) yes . .
C13 C14 1.505(3) yes . .
C15 C16 1.506(3) yes . .
C17 C18 1.390(3) yes . .
C17 C22 1.402(3) yes . .
C18 C19 1.396(3) yes . .
C19 C20 1.384(3) yes . .
C20 C21 1.395(3) yes . .
C21 C22 1.395(2) yes . .
C23 C24 1.392(3) yes . .
C23 C28 1.394(3) yes . .
C24 C25 1.390(4) yes . .
C25 C26 1.376(4) yes . .
C26 C27 1.384(3) yes . .
C27 C28 1.384(4) yes . .
O7 H1 0.79(4) no . .
O7 H6 0.78(3) no . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
As1 O1 2.9566(19) no . .
As1 O6 2.8836(16) no . .
As1 O7 3.470(2) no . .
F1 C11 3.307(3) no . .
F3 O7 3.308(3) no . .
F3 C9 3.533(3) no . .
F3 C16 3.431(3) no . .
F3 Li1 2.528(4) no . .
F5 O3 3.593(3) no . .
F5 C9 3.520(3) no . .
F5 C10 3.351(3) no . .
F5 Li1 3.537(5) no . .
F6 C16 3.582(3) no . .
F6 Li1 3.459(4) no . .
O1 O2 2.947(3) no . .
O1 O7 3.303(2) no . .
O1 C21 3.273(2) no . .
O1 C22 3.138(2) no . .
O2 O3 2.823(2) no . .
O2 O7 2.810(2) no . .
O5 O6 2.856(2) no . .
O6 O7 2.978(2) no . .
O7 C8 3.449(3) no . .
O7 C9 3.198(3) no . .
O7 C10 3.573(3) no . .
O7 C16 3.487(3) no . .
O7 C17 3.400(3) no . .
C1 C4 2.791(3) no . .
C1 C21 3.227(3) no . .
C1 C28 3.450(3) no . .
C2 C5 2.781(4) no . .
C2 C23 3.215(3) no . .
C2 C28 3.374(3) no . .
C3 C6 2.780(4) no . .
C5 C7 2.794(4) no . .
C6 C21 3.482(3) no . .
C6 C22 3.496(3) no . .
C9 Li1 3.477(4) no . .
C16 C18 2.845(3) no . .
C16 Li1 3.540(4) no . .
C17 C20 2.780(3) no . .
C18 C21 2.792(3) no . .
C19 C22 2.788(3) no . .
C21 C28 3.590(4) no . .
C22 C28 3.280(4) no . .
C23 C26 2.792(4) no . .
C24 C27 2.776(4) no . .
C25 C28 2.751(4) no . .
F1 C20 3.468(3) no . 1_455
F2 C7 3.224(3) no . 2_765
F2 C26 3.356(3) no . 2_775
F2 C27 3.294(3) no . 2_775
F2 C29 3.150(3) no . 1_554
F3 C8 3.536(3) no . 2_765
F4 C10 3.302(3) no . 2_665
F4 C11 3.520(3) no . 2_665
F4 C20 3.511(3) no . 1_455
F4 C29 3.230(3) no . 1_554
F5 C11 3.461(3) no . 2_665
F6 C14 3.177(3) no . 2_675
F6 C15 3.274(2) no . 2_675
F6 C27 3.418(3) no . 2_775
O1 C4 3.488(3) no . 2_766
O2 C3 3.270(3) no . 2_766
O6 C18 3.442(3) no . 2_775
O6 C19 3.564(3) no . 2_775
O7 C4 3.444(3) no . 2_766
C3 O2 3.270(3) no . 2_766
C4 O1 3.488(3) no . 2_766
C4 O7 3.444(3) no . 2_766
C5 C6 3.530(3) no . 2_766
C6 C5 3.530(3) no . 2_766
C7 F2 3.224(3) no . 2_765
C8 F3 3.536(3) no . 2_765
C10 F4 3.302(3) no . 2_665
C11 F4 3.520(3) no . 2_665
C11 F5 3.461(3) no . 2_665
C14 F6 3.177(3) no . 2_675
C15 F6 3.274(2) no . 2_675
C16 C19 3.546(4) no . 2_775
C17 C18 3.553(3) no . 2_775
C18 O6 3.442(3) no . 2_775
C18 C17 3.553(3) no . 2_775
C19 O6 3.564(3) no . 2_775
C19 C16 3.546(4) no . 2_775
C20 F1 3.468(3) no . 1_655
C20 F4 3.511(3) no . 1_655
C26 F2 3.356(3) no . 2_775
C27 F2 3.294(3) no . 2_775
C27 F6 3.418(3) no . 2_775
C29 F2 3.150(3) no . 1_556
C29 F4 3.230(3) no . 1_556
As1 H1 2.77(4) no . .
As1 H2 3.0435 no . .
As1 H6 3.57(4) no . .
As1 H21 3.0856 no . .
As1 H24 2.9437 no . .
As1 H28 3.0274 no . .
P1 H16A 3.5411 no . .
F1 H10A 3.4858 no . .
F1 H11B 2.8696 no . .
F3 H9B 2.6152 no . .
F3 H16A 2.4938 no . .
F5 H9B 2.9536 no . .
F5 H10A 2.7244 no . .
F6 H15B 3.2876 no . .
F6 H16A 2.8478 no . .
O1 H1 3.17(3) no . .
O1 H5 2.6439 no . .
O1 H6 2.75(3) no . .
O1 H8A 2.4853 no . .
O1 H8B 3.2109 no . .
O1 H21 3.0899 no . .
O2 H1 3.36(4) no . .
O2 H6 2.09(3) no . .
O2 H10A 3.2267 no . .
O2 H10B 2.5748 no . .
O3 H1 3.55(4) no . .
O3 H6 2.67(3) no . .
O3 H9A 3.2224 no . .
O3 H9B 2.5706 no . .
O3 H12A 3.1995 no . .
O3 H12B 2.5693 no . .
O4 H11A 3.2097 no . .
O4 H11B 2.5849 no . .
O4 H14A 2.6068 no . .
O4 H14B 3.2079 no . .
O5 H1 2.70(3) no . .
O5 H6 3.59(3) no . .
O5 H13A 2.6128 no . .
O5 H13B 3.2141 no . .
O5 H16A 2.5408 no . .
O5 H16B 3.2295 no . .
O6 H1 2.33(3) no . .
O6 H6 3.54(3) no . .
O6 H15A 2.4940 no . .
O6 H15B 3.2014 no . .
O6 H18 2.6573 no . .
O7 H8A 3.1895 no . .
O7 H9B 2.8663 no . .
O7 H13A 3.2521 no . .
O7 H16A 3.2609 no . .
C1 H3 3.2639 no . .
C1 H5 3.2664 no . .
C1 H21 2.7546 no . .
C1 H28 3.1870 no . .
C2 H4 3.2334 no . .
C2 H21 3.5438 no . .
C2 H28 3.1816 no . .
C3 H5 3.2509 no . .
C4 H2 3.2306 no . .
C5 H3 3.2525 no . .
C6 H2 3.2421 no . .
C6 H4 3.2422 no . .
C6 H21 2.9777 no . .
C7 H5 2.4949 no . .
C7 H6 3.24(3) no . .
C8 H6 2.76(3) no . .
C8 H9A 2.5150 no . .
C8 H9B 2.6141 no . .
C9 H6 2.72(4) no . .
C9 H8A 2.5856 no . .
C9 H8B 2.5439 no . .
C10 H6 3.23(4) no . .
C10 H11A 2.5231 no . .
C10 H11B 2.7108 no . .
C11 H10A 2.5974 no . .
C11 H10B 2.6032 no . .
C12 H13A 2.5803 no . .
C12 H13B 2.5993 no . .
C13 H12A 2.7131 no . .
C13 H12B 2.4841 no . .
C14 H15A 2.5593 no . .
C14 H15B 2.6082 no . .
C15 H1 3.37(3) no . .
C15 H14A 2.6905 no . .
C15 H14B 2.4996 no . .
C16 H1 3.07(3) no . .
C16 H18 2.5579 no . .
C17 H1 2.81(3) no . .
C17 H16A 2.6281 no . .
C17 H16B 2.6881 no . .
C17 H19 3.2365 no . .
C17 H21 3.2470 no . .
C18 H16A 2.7731 no . .
C18 H16B 2.8099 no . .
C18 H20 3.2582 no . .
C19 H21 3.2378 no . .
C20 H18 3.2587 no . .
C21 H19 3.2382 no . .
C21 H28 2.9406 no . .
C22 H1 2.97(3) no . .
C22 H18 3.2719 no . .
C22 H20 3.2623 no . .
C22 H28 2.9733 no . .
C23 H2 2.7245 no . .
C23 H25 3.2470 no . .
C23 H27 3.2587 no . .
C24 H2 3.5682 no . .
C24 H26 3.2431 no . .
C24 H28 3.2323 no . .
C25 H27 3.2281 no . .
C26 H24 3.2401 no . .
C26 H28 3.2278 no . .
C27 H25 3.2254 no . .
C28 H2 2.8054 no . .
C28 H21 3.4971 no . .
C28 H24 3.2365 no . .
C28 H26 3.2324 no . .
Li1 H9B 3.0139 no . .
Li1 H10A 3.5729 no . .
Li1 H11B 3.0989 no . .
Li1 H12B 3.2068 no . .
Li1 H13A 3.0084 no . .
Li1 H14A 3.3318 no . .
Li1 H16A 3.0883 no . .
H1 H8A 3.3813 no . .
H1 H9B 3.4782 no . .
H1 H13A 3.3357 no . .
H1 H16A 3.0385 no . .
H2 H3 2.3191 no . .
H2 H28 2.8049 no . .
H3 H4 2.3055 no . .
H4 H5 2.3279 no . .
H6 H8A 2.6443 no . .
H6 H9B 2.5667 no . .
H8A H9A 2.8119 no . .
H8A H9B 2.4629 no . .
H8B H9A 2.3102 no . .
H8B H9B 2.8995 no . .
H9A H10A 2.3217 no . .
H9A H10B 2.3617 no . .
H9B H10A 2.3615 no . .
H9B H10B 2.8270 no . .
H10A H11A 2.7589 no . .
H10A H11B 2.5632 no . .
H10B H11A 2.3647 no . .
H10B H11B 3.0588 no . .
H11A H12A 2.3728 no . .
H11A H12B 2.3481 no . .
H11B H12A 2.3498 no . .
H11B H12B 2.8382 no . .
H12A H13A 3.0555 no . .
H12A H13B 2.5839 no . .
H12B H13A 2.3147 no . .
H12B H13B 2.7305 no . .
H13A H14A 2.8340 no . .
H13A H14B 2.3301 no . .
H13B H14A 2.3297 no . .
H13B H14B 2.3807 no . .
H14A H15A 2.9946 no . .
H14A H15B 2.5607 no . .
H14B H15A 2.2998 no . .
H14B H15B 2.7754 no . .
H15A H16A 2.8307 no . .
H15A H16B 2.4031 no . .
H15B H16A 2.4090 no . .
H15B H16B 2.3029 no . .
H16A H18 2.3655 no . .
H16B H18 2.3526 no . .
H18 H19 2.3264 no . .
H19 H20 2.3093 no . .
H20 H21 2.3235 no . .
H21 H28 2.7323 no . .
H24 H25 2.3144 no . .
H25 H26 2.3016 no . .
H26 H27 2.3178 no . .
H27 H28 2.3073 no . .
Cl1 H4 3.4707 no . 2_766
Cl1 H5 3.0444 no . 2_766
Cl1 H13A 2.9933 no . .
Cl1 H14B 3.4792 no . .
Cl1 H24 2.9628 no . .
Cl1 H29B 3.3516 no . 2_676
Cl2 H10B 3.5752 no . 2_666
Cl2 H13A 3.3852 no . .
Cl2 H13B 3.1574 no . .
Cl2 H24 3.2872 no . 2_676
Cl2 H25 3.0337 no . 2_676
Cl2 H29B 3.1436 no . 2_676
P1 H20 3.5289 no . 1_455
P1 H27 3.4497 no . 2_775
P1 H29A 3.2710 no . 1_554
F1 H15B 3.5559 no . 2_675
F1 H20 2.6017 no . 1_455
F2 H8B 3.0872 no . 2_765
F2 H26 2.8002 no . 2_775
F2 H27 2.6743 no . 2_775
F2 H29A 2.4645 no . 1_554
F2 H29B 3.1443 no . 1_554
F3 H8B 2.6566 no . 2_765
F3 H27 3.4235 no . 2_775
F4 H10A 2.7857 no . 2_665
F4 H10B 2.9699 no . 2_665
F4 H11A 3.0096 no . 2_665
F4 H11B 3.2739 no . 2_665
F4 H15A 3.4921 no . 2_675
F4 H19 3.4051 no . 1_455
F4 H20 2.7132 no . 1_455
F4 H29A 2.4131 no . 1_554
F4 H29B 3.2774 no . 1_554
F5 H8B 3.2594 no . 2_765
F5 H10A 3.5496 no . 2_665
F5 H11A 3.3775 no . 2_665
F5 H11B 2.6912 no . 2_665
F6 H14A 2.8346 no . 2_675
F6 H14B 2.7160 no . 2_675
F6 H15A 2.9765 no . 2_675
F6 H15B 2.7931 no . 2_675
F6 H27 2.6006 no . 2_775
F6 H29A 3.5556 no . 1_554
F6 H29B 3.5821 no . 1_554
O2 H3 2.8165 no . 2_766
O3 H3 2.9991 no . 2_766
O4 H21 2.9581 no . 1_455
O5 H15B 3.3695 no . 2_675
O6 H18 3.4774 no . 2_775
O7 H4 2.8225 no . 2_766
C1 H5 3.5358 no . 2_766
C1 H12A 3.1845 no . 1_655
C2 H12A 3.1407 no . 1_655
C2 H13B 3.1947 no . 1_655
C2 H25 3.4412 no . 2_776
C3 H6 3.35(3) no . 2_766
C3 H12A 2.9734 no . 1_655
C3 H12B 3.4458 no . 2_766
C3 H13B 3.5151 no . 1_655
C4 H1 3.59(3) no . 2_766
C4 H6 3.13(3) no . 2_766
C4 H12A 2.8224 no . 1_655
C4 H12B 3.5407 no . 1_655
C4 H12B 3.2979 no . 2_766
C5 H12A 2.8558 no . 1_655
C6 H12A 3.0418 no . 1_655
C7 H26 3.1806 no . 1_545
C8 H9A 3.5240 no . 2_765
C8 H9B 3.2584 no . 2_765
C8 H26 3.4614 no . 1_545
C9 H8A 3.2099 no . 2_765
C9 H8B 3.5801 no . 2_765
C9 H19 3.5269 no . 2_765
C10 H3 3.3261 no . 2_766
C10 H19 3.3441 no . 2_765
C10 H20 3.4422 no . 2_765
C11 H3 3.5066 no . 2_766
C11 H29A 3.5825 no . 2_666
C12 H4 3.5198 no . 2_766
C12 H21 3.1877 no . 1_455
C13 H4 3.5922 no . 2_766
C13 H28 3.1629 no . 1_455
C14 H15B 3.3132 no . 2_675
C14 H27 3.3490 no . 1_455
C14 H28 3.2339 no . 1_455
C15 H14A 3.3610 no . 2_675
C15 H15B 3.2980 no . 2_675
C16 H14A 3.5142 no . 2_675
C17 H16B 3.2350 no . 2_775
C17 H18 3.4328 no . 2_775
C18 H9A 3.4205 no . 2_765
C18 H16B 3.1476 no . 2_775
C19 H9A 2.9067 no . 2_765
C19 H10A 3.4790 no . 2_765
C19 H10B 3.4530 no . 2_765
C19 H15A 3.1992 no . 2_775
C19 H16B 2.9840 no . 2_775
C20 H9A 3.2423 no . 2_765
C20 H10A 3.1962 no . 2_765
C20 H15A 3.3666 no . 2_775
C20 H16B 2.9438 no . 2_775
C21 H16B 3.0519 no . 2_775
C22 H16B 3.2009 no . 2_775
C23 H18 3.1545 no . 2_775
C24 H18 3.3437 no . 2_775
C24 H19 3.3341 no . 2_775
C25 H2 3.3802 no . 2_776
C25 H18 3.4326 no . 2_775
C25 H19 3.3776 no . 2_775
C26 H18 3.3672 no . 2_775
C27 H14A 3.5122 no . 1_655
C27 H16A 3.5095 no . 2_775
C27 H18 3.1687 no . 2_775
C28 H13B 3.1865 no . 1_655
C28 H14A 3.3711 no . 1_655
C28 H16B 3.2585 no . 2_775
C28 H18 3.0357 no . 2_775
C29 H11A 3.4094 no . 2_666
C29 H29B 3.1884 no . 2_676
H1 C4 3.59(3) no . 2_766
H1 H4 2.9637 no . 2_766
H2 C25 3.3802 no . 2_776
H2 H13B 3.0779 no . 1_655
H2 H25 2.6480 no . 2_776
H2 H26 3.4270 no . 2_776
H3 O2 2.8165 no . 2_766
H3 O3 2.9991 no . 2_766
H3 C10 3.3261 no . 2_766
H3 C11 3.5066 no . 2_766
H3 H6 3.1190 no . 2_766
H3 H10B 2.9547 no . 2_766
H3 H11A 3.2994 no . 2_766
H3 H12A 3.4892 no . 1_655
H3 H12B 2.9966 no . 2_766
H3 H25 3.5138 no . 2_776
H4 Cl1 3.4707 no . 2_766
H4 O7 2.8225 no . 2_766
H4 C12 3.5198 no . 2_766
H4 C13 3.5922 no . 2_766
H4 H1 2.9637 no . 2_766
H4 H6 2.6875 no . 2_766
H4 H12A 3.2739 no . 1_655
H4 H12B 2.6973 no . 2_766
H4 H13A 2.7436 no . 2_766
H5 Cl1 3.0444 no . 2_766
H5 C1 3.5358 no . 2_766
H5 H12A 3.3136 no . 1_655
H6 C3 3.35(3) no . 2_766
H6 C4 3.13(3) no . 2_766
H6 H3 3.1190 no . 2_766
H6 H4 2.6875 no . 2_766
H8A C9 3.2099 no . 2_765
H8A H9A 2.7070 no . 2_765
H8A H9B 2.8063 no . 2_765
H8B F2 3.0872 no . 2_765
H8B F3 2.6566 no . 2_765
H8B F5 3.2594 no . 2_765
H8B C9 3.5801 no . 2_765
H8B H9A 3.4924 no . 2_765
H8B H9B 2.7989 no . 2_765
H8B H26 3.0644 no . 1_545
H9A C8 3.5240 no . 2_765
H9A C18 3.4205 no . 2_765
H9A C19 2.9067 no . 2_765
H9A C20 3.2423 no . 2_765
H9A H8A 2.7070 no . 2_765
H9A H8B 3.4924 no . 2_765
H9A H19 2.8861 no . 2_765
H9A H20 3.4315 no . 2_765
H9B C8 3.2584 no . 2_765
H9B H8A 2.8063 no . 2_765
H9B H8B 2.7989 no . 2_765
H10A F4 2.7857 no . 2_665
H10A F5 3.5496 no . 2_665
H10A C19 3.4790 no . 2_765
H10A C20 3.1962 no . 2_765
H10A H19 3.2409 no . 2_765
H10A H20 2.7169 no . 2_765
H10B Cl2 3.5752 no . 2_666
H10B F4 2.9699 no . 2_665
H10B C19 3.4530 no . 2_765
H10B H3 2.9547 no . 2_766
H10B H19 2.8582 no . 2_765
H10B H20 3.4482 no . 2_765
H10B H25 3.4859 no . 1_545
H10B H29A 3.4431 no . 2_666
H11A F4 3.0096 no . 2_665
H11A F5 3.3775 no . 2_665
H11A C29 3.4094 no . 2_666
H11A H3 3.2994 no . 2_766
H11A H29A 2.6457 no . 2_666
H11B F4 3.2739 no . 2_665
H11B F5 2.6912 no . 2_665
H11B H20 3.3244 no . 1_455
H11B H21 3.2264 no . 1_455
H12A C1 3.1845 no . 1_455
H12A C2 3.1407 no . 1_455
H12A C3 2.9734 no . 1_455
H12A C4 2.8224 no . 1_455
H12A C5 2.8558 no . 1_455
H12A C6 3.0418 no . 1_455
H12A H3 3.4892 no . 1_455
H12A H4 3.2739 no . 1_455
H12A H5 3.3136 no . 1_455
H12A H21 2.6781 no . 1_455
H12B C3 3.4458 no . 2_766
H12B C4 3.5407 no . 1_455
H12B C4 3.2979 no . 2_766
H12B H3 2.9966 no . 2_766
H12B H4 2.6973 no . 2_766
H12B H12B 3.3030 no . 2_666
H13A Cl1 2.9933 no . .
H13A Cl2 3.3852 no . .
H13A H4 2.7436 no . 2_766
H13B Cl2 3.1574 no . .
H13B C2 3.1947 no . 1_455
H13B C3 3.5151 no . 1_455
H13B C28 3.1865 no . 1_455
H13B H2 3.0779 no . 1_455
H13B H21 3.3035 no . 1_455
H13B H27 3.4541 no . 1_455
H13B H28 2.4882 no . 1_455
H14A F6 2.8346 no . 2_675
H14A C15 3.3610 no . 2_675
H14A C16 3.5142 no . 2_675
H14A C27 3.5122 no . 1_455
H14A C28 3.3711 no . 1_455
H14A H15B 2.5324 no . 2_675
H14A H16A 3.4326 no . 2_675
H14A H16B 3.2041 no . 2_675
H14A H27 2.9730 no . 1_455
H14A H28 2.6717 no . 1_455
H14B Cl1 3.4792 no . .
H14B F6 2.7160 no . 2_675
H14B H27 2.9273 no . 1_455
H14B H28 3.4479 no . 1_455
H14B H29B 3.1331 no . 2_676
H15A F4 3.4921 no . 2_675
H15A F6 2.9765 no . 2_675
H15A C19 3.1992 no . 2_775
H15A C20 3.3666 no . 2_775
H15A H19 2.9929 no . 2_775
H15A H20 3.2938 no . 2_775
H15B F1 3.5559 no . 2_675
H15B F6 2.7931 no . 2_675
H15B O5 3.3695 no . 2_675
H15B C14 3.3132 no . 2_675
H15B C15 3.2980 no . 2_675
H15B H14A 2.5324 no . 2_675
H15B H15B 2.5006 no . 2_675
H15B H20 3.5280 no . 2_775
H16A C27 3.5095 no . 2_775
H16A H14A 3.4326 no . 2_675
H16A H27 3.3396 no . 2_775
H16B C17 3.2350 no . 2_775
H16B C18 3.1476 no . 2_775
H16B C19 2.9840 no . 2_775
H16B C20 2.9438 no . 2_775
H16B C21 3.0519 no . 2_775
H16B C22 3.2009 no . 2_775
H16B C28 3.2585 no . 2_775
H16B H14A 3.2041 no . 2_675
H16B H19 3.4468 no . 2_775
H16B H20 3.3924 no . 2_775
H16B H21 3.5510 no . 2_775
H16B H28 2.9556 no . 2_775
H18 O6 3.4774 no . 2_775
H18 C17 3.4328 no . 2_775
H18 C23 3.1545 no . 2_775
H18 C24 3.3437 no . 2_775
H18 C25 3.4326 no . 2_775
H18 C26 3.3672 no . 2_775
H18 C27 3.1687 no . 2_775
H18 C28 3.0357 no . 2_775
H18 H28 3.4133 no . 2_775
H19 F4 3.4051 no . 1_655
H19 C9 3.5269 no . 2_765
H19 C10 3.3441 no . 2_765
H19 C24 3.3341 no . 2_775
H19 C25 3.3776 no . 2_775
H19 H9A 2.8861 no . 2_765
H19 H10A 3.2409 no . 2_765
H19 H10B 2.8582 no . 2_765
H19 H15A 2.9929 no . 2_775
H19 H16B 3.4468 no . 2_775
H19 H24 3.3737 no . 2_775
H19 H25 3.4280 no . 2_775
H20 P1 3.5289 no . 1_655
H20 F1 2.6017 no . 1_655
H20 F4 2.7132 no . 1_655
H20 C10 3.4422 no . 2_765
H20 H9A 3.4315 no . 2_765
H20 H10A 2.7169 no . 2_765
H20 H10B 3.4482 no . 2_765
H20 H11B 3.3244 no . 1_655
H20 H15A 3.2938 no . 2_775
H20 H15B 3.5280 no . 2_775
H20 H16B 3.3924 no . 2_775
H21 O4 2.9581 no . 1_655
H21 C12 3.1877 no . 1_655
H21 H11B 3.2264 no . 1_655
H21 H12A 2.6781 no . 1_655
H21 H13B 3.3035 no . 1_655
H21 H16B 3.5510 no . 2_775
H24 Cl1 2.9628 no . .
H24 Cl2 3.2872 no . 2_676
H24 H19 3.3737 no . 2_775
H25 Cl2 3.0337 no . 2_676
H25 C2 3.4412 no . 2_776
H25 H2 2.6480 no . 2_776
H25 H3 3.5138 no . 2_776
H25 H10B 3.4859 no . 1_565
H25 H19 3.4280 no . 2_775
H26 F2 2.8002 no . 2_775
H26 C7 3.1806 no . 1_565
H26 C8 3.4614 no . 1_565
H26 H2 3.4270 no . 2_776
H26 H8B 3.0644 no . 1_565
H27 P1 3.4497 no . 2_775
H27 F2 2.6743 no . 2_775
H27 F3 3.4235 no . 2_775
H27 F6 2.6006 no . 2_775
H27 C14 3.3490 no . 1_655
H27 H13B 3.4541 no . 1_655
H27 H14A 2.9730 no . 1_655
H27 H14B 2.9273 no . 1_655
H27 H16A 3.3396 no . 2_775
H27 H29B 3.3916 no . 2_776
H28 C13 3.1629 no . 1_655
H28 C14 3.2339 no . 1_655
H28 H13B 2.4882 no . 1_655
H28 H14A 2.6717 no . 1_655
H28 H14B 3.4479 no . 1_655
H28 H16B 2.9556 no . 2_775
H28 H18 3.4133 no . 2_775
H29A P1 3.2710 no . 1_556
H29A F2 2.4645 no . 1_556
H29A F4 2.4131 no . 1_556
H29A F6 3.5556 no . 1_556
H29A C11 3.5825 no . 2_666
H29A H10B 3.4431 no . 2_666
H29A H11A 2.6457 no . 2_666
H29B Cl1 3.3516 no . 2_676
H29B Cl2 3.1436 no . 2_676
H29B F2 3.1443 no . 1_556
H29B F4 3.2774 no . 1_556
H29B F6 3.5821 no . 1_556
H29B C29 3.1884 no . 2_676
H29B H14B 3.1331 no . 2_676
H29B H27 3.3916 no . 2_776
H29B H29B 2.8595 no . 2_676
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H1 O6 . . . 2.978(2) 0.79(4) 2.33(3) 140(3) no
O7 H6 O2 . . . 2.810(2) 0.78(3) 2.09(3) 153(3) no
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 C22 C17 165.37(13) no . . . .
C1 As1 C22 C21 -14.45(17) no . . . .
C22 As1 C1 C2 121.57(13) no . . . .
C22 As1 C1 C6 -68.31(13) no . . . .
C1 As1 C23 C24 -127.87(12) no . . . .
C1 As1 C23 C28 55.30(14) no . . . .
C23 As1 C1 C2 22.26(13) no . . . .
C23 As1 C1 C6 -167.62(11) no . . . .
C22 As1 C23 C24 130.37(12) no . . . .
C22 As1 C23 C28 -46.46(14) no . . . .
C23 As1 C22 C17 -92.74(14) no . . . .
C23 As1 C22 C21 87.44(16) no . . . .
F3 P1 F1 Li1 2.15(10) no . . . .
F4 P1 F1 Li1 -177.83(10) no . . . .
F5 P1 F1 Li1 91.28(11) no . . . .
F6 P1 F1 Li1 -87.52(10) no . . . .
P1 F1 Li1 O3 -106.26(13) no . . . .
P1 F1 Li1 O4 174.12(10) no . . . .
P1 F1 Li1 O5 94.74(15) no . . . .
P1 F1 Li1 O7 -18.9(5) no . . . .
C6 O1 C7 C8 -170.50(13) no . . . .
C7 O1 C6 C1 166.95(13) no . . . .
C7 O1 C6 C5 -13.4(2) no . . . .
C8 O2 C9 C10 173.05(15) no . . . .
C9 O2 C8 C7 -177.06(15) no . . . .
C10 O3 C11 C12 166.16(13) no . . . .
C11 O3 C10 C9 179.58(14) no . . . .
C10 O3 Li1 F1 71.7(2) no . . . .
C10 O3 Li1 O4 161.56(18) no . . . .
C10 O3 Li1 O5 -159.0(4) no . . . .
C10 O3 Li1 O7 -81.3(2) no . . . .
Li1 O3 C10 C9 42.4(3) no . . . .
C11 O3 Li1 F1 -68.10(18) no . . . .
C11 O3 Li1 O4 21.75(19) no . . . .
C11 O3 Li1 O5 61.2(5) no . . . .
C11 O3 Li1 O7 138.85(16) no . . . .
Li1 O3 C11 C12 -47.30(19) no . . . .
C12 O4 C13 C14 178.65(13) no . . . .
C13 O4 C12 C11 -163.24(14) no . . . .
C12 O4 Li1 F1 102.65(17) no . . . .
C12 O4 Li1 O3 9.8(2) no . . . .
C12 O4 Li1 O5 -153.27(16) no . . . .
C12 O4 Li1 O7 -70.8(3) no . . . .
Li1 O4 C12 C11 -38.4(2) no . . . .
C13 O4 Li1 F1 -130.52(14) no . . . .
C13 O4 Li1 O3 136.66(13) no . . . .
C13 O4 Li1 O5 -26.44(15) no . . . .
C13 O4 Li1 O7 56.0(2) no . . . .
Li1 O4 C13 C14 51.81(17) no . . . .
C14 O5 C15 C16 176.49(15) no . . . .
C15 O5 C14 C13 -166.18(15) no . . . .
C14 O5 Li1 F1 84.06(17) no . . . .
C14 O5 Li1 O3 -43.2(5) no . . . .
C14 O5 Li1 O4 -3.72(17) no . . . .
C14 O5 Li1 O7 -120.45(15) no . . . .
Li1 O5 C14 C13 31.2(2) no . . . .
C15 O5 Li1 F1 -73.0(2) no . . . .
C15 O5 Li1 O3 159.7(3) no . . . .
C15 O5 Li1 O4 -160.80(17) no . . . .
C15 O5 Li1 O7 82.5(2) no . . . .
Li1 O5 C15 C16 -27.0(3) no . . . .
C16 O6 C17 C18 7.0(3) no . . . .
C16 O6 C17 C22 -173.39(15) no . . . .
C17 O6 C16 C15 175.18(14) no . . . .
As1 C1 C2 C3 170.29(11) no . . . .
As1 C1 C6 O1 8.2(2) no . . . .
As1 C1 C6 C5 -171.50(10) no . . . .
C2 C1 C6 O1 178.79(14) no . . . .
C2 C1 C6 C5 -0.9(2) no . . . .
C6 C1 C2 C3 0.2(2) no . . . .
C1 C2 C3 C4 0.1(3) no . . . .
C2 C3 C4 C5 0.1(3) no . . . .
C3 C4 C5 C6 -0.8(3) no . . . .
C4 C5 C6 O1 -178.48(15) no . . . .
C4 C5 C6 C1 1.2(3) no . . . .
O1 C7 C8 O2 -75.52(19) no . . . .
O2 C9 C10 O3 63.20(19) no . . . .
O3 C11 C12 O4 57.70(19) no . . . .
O4 C13 C14 O5 -55.0(2) no . . . .
O5 C15 C16 O6 -69.4(2) no . . . .
O6 C17 C18 C19 179.08(17) no . . . .
O6 C17 C22 As1 0.5(2) no . . . .
O6 C17 C22 C21 -179.67(15) no . . . .
C18 C17 C22 As1 -179.87(17) no . . . .
C18 C17 C22 C21 -0.0(3) no . . . .
C22 C17 C18 C19 -0.5(3) no . . . .
C17 C18 C19 C20 0.7(3) no . . . .
C18 C19 C20 C21 -0.3(3) no . . . .
C19 C20 C21 C22 -0.3(3) no . . . .
C20 C21 C22 As1 -179.73(17) no . . . .
C20 C21 C22 C17 0.5(3) no . . . .
As1 C23 C24 C25 -177.31(13) no . . . .
As1 C23 C28 C27 178.48(12) no . . . .
C24 C23 C28 C27 1.6(3) no . . . .
C28 C23 C24 C25 -0.3(3) no . . . .
C23 C24 C25 C26 -1.2(4) no . . . .
C24 C25 C26 C27 1.4(4) no . . . .
C25 C26 C27 C28 -0.1(4) no . . . .
C26 C27 C28 C23 -1.4(3) no . . . .
