#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/10/7011029.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_7011029
loop_
_publ_author_name
'Allan Bashall'
'Andrew D. Bond'
'Alexander D. Hopkins'
'Sara J. Kidd'
'Mary McPartlin'
'Alexander Steiner'
'Robert Wolf'
'Anthony D. Woods'
'Dominic S. Wright'
_publ_section_title
;
 Synthesis, structures and coordination behaviour of [As(NR)3]3−
 trianions
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              343
_journal_page_last               351
_journal_paper_doi               10.1039/b106913f
_journal_year                    2002
_chemical_formula_moiety         'C30 H63 As7 Li3 N3 O3'
_chemical_formula_sum            'C30 H63 As7 Li3 N3 O3'
_chemical_formula_weight         1059.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                116.203(2)
_cell_angle_beta                 98.386(2)
_cell_angle_gamma                103.745(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3301(3)
_cell_length_b                   14.5022(5)
_cell_length_c                   15.8403(6)
_cell_measurement_reflns_used    21759
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2172.48(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25432
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.348
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0267P)²+2.8873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                7412
_reflns_number_total             9891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106913f.txt
_cod_data_source_block           dw0125
_cod_original_cell_volume        2172.48(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.01946(4) 0.03676(3) 0.70966(3) 0.03463(10) Uani 1 1 d . . .
As2 As 0.08835(4) 0.22134(3) 0.84451(3) 0.03318(10) Uani 1 1 d . . .
As3 As 0.17047(4) 0.19640(3) 0.97926(3) 0.03515(11) Uani 1 1 d . . .
As4 As 0.28340(4) 0.30311(3) 0.82056(3) 0.03815(11) Uani 1 1 d . . .
As5 As 0.30854(4) 0.10158(4) 0.91363(3) 0.03671(11) Uani 1 1 d . . .
As6 As 0.20842(4) -0.00465(3) 0.73395(3) 0.03672(11) Uani 1 1 d . . .
As7 As 0.38320(4) 0.17201(4) 0.80701(3) 0.03893(11) Uani 1 1 d . . .
Li1 Li 0.1436(7) 0.1556(6) 0.6374(5) 0.0415(16) Uani 1 1 d . . .
Li2 Li -0.0281(7) 0.0079(6) 0.8579(6) 0.0458(18) Uani 1 1 d . . .
Li3 Li 0.3444(8) 0.3829(6) 1.0196(6) 0.054(2) Uani 1 1 d . B .
N1 N 0.2126(3) 0.0662(3) 0.5272(3) 0.0391(8) Uani 1 1 d . . .
H1A H 0.2091 0.0038 0.5304 0.047 Uiso 1 1 calc R . .
H1B H 0.1545 0.0442 0.4691 0.047 Uiso 1 1 calc R . .
N2 N 0.0015(3) -0.1221(3) 0.8645(3) 0.0424(8) Uani 1 1 d . . .
H2A H 0.0875 -0.1030 0.8895 0.051 Uiso 1 1 calc R . .
H2B H -0.0351 -0.1296 0.9104 0.051 Uiso 1 1 calc R . .
N3 N 0.5265(3) 0.4025(3) 1.0811(3) 0.0490(9) Uani 1 1 d . B .
H3A H 0.5565 0.3622 1.0313 0.059 Uiso 1 1 calc R . .
H3B H 0.5746 0.4748 1.1072 0.059 Uiso 1 1 calc R . .
O1 O 0.0267(3) 0.2094(3) 0.5841(2) 0.0475(8) Uani 1 1 d . . .
O2 O -0.1872(3) 0.0218(3) 0.8851(3) 0.0592(9) Uani 1 1 d . . .
O3 O 0.2968(4) 0.5116(3) 1.0855(3) 0.0788(13) Uani 1 1 d . . .
C11 C 0.3386(4) 0.1067(4) 0.5162(3) 0.0397(10) Uani 1 1 d . . .
H11 H 0.4036 0.1145 0.5712 0.048 Uiso 1 1 calc R . .
C12 C 0.3617(4) 0.2181(4) 0.5264(4) 0.0509(12) Uani 1 1 d . . .
H12A H 0.3561 0.2688 0.5915 0.061 Uiso 1 1 calc R . .
H12B H 0.2950 0.2137 0.4755 0.061 Uiso 1 1 calc R . .
C13 C 0.4919(5) 0.2632(5) 0.5159(4) 0.0623(14) Uani 1 1 d . . .
H13A H 0.5005 0.3337 0.5178 0.075 Uiso 1 1 calc R . .
H13B H 0.5588 0.2773 0.5722 0.075 Uiso 1 1 calc R . .
C14 C 0.5109(5) 0.1859(5) 0.4220(4) 0.0633(15) Uani 1 1 d . . .
H14A H 0.5988 0.2152 0.4212 0.076 Uiso 1 1 calc R . .
H14B H 0.4524 0.1804 0.3657 0.076 Uiso 1 1 calc R . .
C15 C 0.4873(5) 0.0733(5) 0.4105(4) 0.0642(15) Uani 1 1 d . . .
H15A H 0.5535 0.0769 0.4613 0.077 Uiso 1 1 calc R . .
H15B H 0.4932 0.0231 0.3453 0.077 Uiso 1 1 calc R . .
C16 C 0.3568(4) 0.0287(4) 0.4203(4) 0.0492(11) Uani 1 1 d . . .
H16A H 0.2905 0.0162 0.3644 0.059 Uiso 1 1 calc R . .
H16B H 0.3467 -0.0425 0.4172 0.059 Uiso 1 1 calc R . .
C21 C -0.0413(5) -0.2307(4) 0.7776(4) 0.0621(14) Uani 1 1 d . A .
H21 H 0.0169 -0.2232 0.7374 0.075 Uiso 1 1 calc R . .
C22 C -0.0208(5) -0.3196(4) 0.7968(4) 0.0537(12) Uani 1 1 d . . .
H22A H -0.0715 -0.3287 0.8402 0.064 Uiso 0.741(16) 1 calc PR A 3
H22B H 0.0697 -0.2973 0.8315 0.064 Uiso 0.741(16) 1 calc PR A 3
H22C H -0.0305 -0.3037 0.8624 0.064 Uiso 0.259(16) 1 calc PR A 4
H22D H 0.0674 -0.3177 0.7985 0.064 Uiso 0.259(16) 1 calc PR A 4
C23 C -0.0584(10) -0.4292(6) 0.7019(6) 0.062(2) Uiso 0.741(16) 1 d P A 3
H23A H 0.0008 -0.4239 0.6628 0.074 Uiso 0.741(16) 1 calc PR A 3
H23B H -0.0525 -0.4867 0.7183 0.074 Uiso 0.741(16) 1 calc PR A 3
C23' C -0.114(3) -0.4385(18) 0.7186(18) 0.062(2) Uiso 0.259(16) 1 d P A 4
H23C H -0.0602 -0.4842 0.6970 0.074 Uiso 0.259(16) 1 calc PR A 4
H23D H -0.1634 -0.4657 0.7546 0.074 Uiso 0.259(16) 1 calc PR A 4
C24 C -0.1924(7) -0.4600(4) 0.6421(5) 0.084(2) Uani 1 1 d . . .
H24A H -0.2116 -0.5271 0.5784 0.100 Uiso 0.741(16) 1 calc PR A 3
H24B H -0.2522 -0.4766 0.6773 0.100 Uiso 0.741(16) 1 calc PR A 3
H24C H -0.2758 -0.5035 0.6399 0.100 Uiso 0.259(16) 1 calc PR A 4
H24D H -0.1681 -0.5088 0.5857 0.100 Uiso 0.259(16) 1 calc PR A 4
C25 C -0.2131(5) -0.3718(4) 0.6230(4) 0.0595(13) Uani 1 1 d . A .
H25A H -0.3049 -0.3914 0.5937 0.071 Uiso 1 1 calc R . .
H25B H -0.1689 -0.3674 0.5747 0.071 Uiso 1 1 calc R . .
C26 C -0.1659(6) -0.2614(4) 0.7148(4) 0.0766(19) Uani 1 1 d . . .
H26A H -0.1655 -0.2053 0.6951 0.092 Uiso 1 1 calc R A .
H26B H -0.2271 -0.2599 0.7536 0.092 Uiso 1 1 calc R . .
C31 C 0.5510(5) 0.3721(5) 1.1596(4) 0.0735(17) Uani 1 1 d . . .
H31 H 0.5100 0.2923 1.1349 0.088 Uiso 0.369(13) 1 calc PR B 1
H31' H 0.4854 0.2985 1.1322 0.088 Uiso 0.631(13) 1 calc PR B 2
C32 C 0.7106(15) 0.4122(17) 1.1921(12) 0.060(2) Uiso 0.369(13) 1 d P B 1
H32A H 0.7531 0.4918 1.2370 0.072 Uiso 0.369(13) 1 calc PR B 1
H32B H 0.7462 0.3856 1.1359 0.072 Uiso 0.369(13) 1 calc PR B 1
C32' C 0.6755(9) 0.3535(10) 1.1770(7) 0.060(2) Uiso 0.631(13) 1 d P B 2
H32C H 0.6771 0.2929 1.1154 0.072 Uiso 0.631(13) 1 calc PR B 2
H32D H 0.7452 0.4201 1.1933 0.072 Uiso 0.631(13) 1 calc PR B 2
C33 C 0.6997(8) 0.3265(9) 1.2580(7) 0.128(3) Uani 1 1 d . . .
H33A H 0.6273 0.2569 1.2203 0.153 Uiso 0.369(13) 1 calc PR B 1
H33B H 0.7791 0.3114 1.2709 0.153 Uiso 0.369(13) 1 calc PR B 1
H33C H 0.6427 0.2516 1.2352 0.153 Uiso 0.631(13) 1 calc PR B 2
H33D H 0.7882 0.3276 1.2722 0.153 Uiso 0.631(13) 1 calc PR B 2
C34 C 0.6801(6) 0.4007(6) 1.3468(5) 0.0841(19) Uani 1 1 d . B .
H34A H 0.7428 0.4748 1.3744 0.101 Uiso 1 1 calc R . .
H34B H 0.6915 0.3765 1.3959 0.101 Uiso 1 1 calc R . .
C35 C 0.5471(7) 0.4035(8) 1.3239(6) 0.105(3) Uani 1 1 d . . .
H35A H 0.5331 0.4547 1.3850 0.126 Uiso 1 1 calc R B .
H35B H 0.4852 0.3299 1.2992 0.126 Uiso 1 1 calc R . .
C36 C 0.5244(8) 0.4393(7) 1.2472(6) 0.100(2) Uani 1 1 d . B .
H36A H 0.4349 0.4354 1.2311 0.121 Uiso 1 1 calc R . .
H36B H 0.5791 0.5162 1.2749 0.121 Uiso 1 1 calc R . .
C101 C -0.0600(4) 0.2516(4) 0.6332(4) 0.0512(12) Uani 1 1 d . . .
H10A H -0.0152 0.3246 0.6918 0.061 Uiso 1 1 calc R . .
H10B H -0.1065 0.2019 0.6538 0.061 Uiso 1 1 calc R . .
C102 C -0.1482(4) 0.2581(4) 0.5576(4) 0.0525(12) Uani 1 1 d . . .
H10C H -0.1898 0.3121 0.5888 0.063 Uiso 1 1 calc R . .
H10D H -0.2143 0.1861 0.5115 0.063 Uiso 1 1 calc R . .
C103 C -0.0620(5) 0.2942(4) 0.5055(4) 0.0490(11) Uani 1 1 d . . .
H10E H -0.0317 0.3747 0.5351 0.059 Uiso 1 1 calc R . .
H10F H -0.1060 0.2605 0.4348 0.059 Uiso 1 1 calc R . .
C104 C 0.0472(4) 0.2539(4) 0.5204(3) 0.0472(11) Uani 1 1 d . . .
H10G H 0.0491 0.1971 0.4566 0.057 Uiso 1 1 calc R . .
H10H H 0.1290 0.3150 0.5506 0.057 Uiso 1 1 calc R . .
C201 C -0.3002(4) -0.0643(4) 0.8603(4) 0.0527(12) Uani 1 1 d . . .
H20A H -0.2858 -0.1034 0.8964 0.063 Uiso 1 1 calc R . .
H20B H -0.3272 -0.1171 0.7890 0.063 Uiso 1 1 calc R . .
C202 C -0.4012(5) -0.0146(5) 0.8880(5) 0.0665(15) Uani 1 1 d . . .
H20C H -0.4650 -0.0311 0.8288 0.080 Uiso 1 1 calc R . .
H20D H -0.4446 -0.0419 0.9265 0.080 Uiso 1 1 calc R . .
C203 C -0.3284(5) 0.1048(5) 0.9484(5) 0.084(2) Uani 1 1 d . . .
H20E H -0.2997 0.1270 1.0188 0.101 Uiso 1 1 calc R . .
H20F H -0.3805 0.1481 0.9407 0.101 Uiso 1 1 calc R . .
C204 C -0.2168(5) 0.1197(5) 0.9081(5) 0.0725(17) Uani 1 1 d . . .
H20G H -0.2401 0.1259 0.8486 0.087 Uiso 1 1 calc R . .
H20H H -0.1444 0.1855 0.9578 0.087 Uiso 1 1 calc R . .
C301 C 0.1628(13) 0.5077(11) 1.0603(11) 0.0643(15) Uiso 0.442(8) 1 d P C 5
H30A H 0.1363 0.4943 0.9923 0.077 Uiso 0.442(8) 1 calc PR C 5
H30B H 0.1057 0.4476 1.0646 0.077 Uiso 0.442(8) 1 calc PR C 5
C311 C 0.1952(10) 0.5293(9) 1.0336(8) 0.0643(15) Uiso 0.558(8) 1 d P C 6
H31A H 0.2063 0.5176 0.9692 0.077 Uiso 0.558(8) 1 calc PR C 6
H31B H 0.1122 0.4771 1.0220 0.077 Uiso 0.558(8) 1 calc PR C 6
C302 C 0.1555(12) 0.6019(11) 1.1225(10) 0.0643(15) Uiso 0.442(8) 1 d P C 5
H30C H 0.0907 0.5890 1.1555 0.077 Uiso 0.442(8) 1 calc PR C 5
H30D H 0.1285 0.6376 1.0861 0.077 Uiso 0.442(8) 1 calc PR C 5
C312 C 0.1990(10) 0.6345(9) 1.0900(8) 0.0643(15) Uiso 0.558(8) 1 d P C 6
H31C H 0.1121 0.6367 1.0888 0.077 Uiso 0.558(8) 1 calc PR C 6
H31D H 0.2397 0.6817 1.0650 0.077 Uiso 0.558(8) 1 calc PR C 6
C303 C 0.2779(6) 0.6745(5) 1.1966(5) 0.0821(19) Uani 1 1 d . . .
H30E H 0.2679 0.7090 1.2635 0.099 Uiso 0.442(8) 1 calc PR C 5
H30F H 0.3207 0.7322 1.1830 0.099 Uiso 0.442(8) 1 calc PR C 5
H30G H 0.3372 0.7503 1.2268 0.099 Uiso 0.558(8) 1 calc PR C 6
H30H H 0.2215 0.6717 1.2383 0.099 Uiso 0.558(8) 1 calc PR C 6
C304 C 0.3491(5) 0.5966(4) 1.1846(4) 0.0580(13) Uani 1 1 d . C .
H30I H 0.4408 0.6337 1.1985 0.070 Uiso 1 1 calc R . .
H30J H 0.3379 0.5673 1.2298 0.070 Uiso 1 1 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 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'
Li Li -0.0003 0.0001 '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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
As6 As1 As2 99.67(2) . . ?
As6 As1 Li2 88.85(16) . . ?
As2 As1 Li2 77.28(16) . . ?
As6 As1 Li1 85.17(14) . . ?
As2 As1 Li1 76.95(16) . . ?
Li2 As1 Li1 152.1(2) . . ?
As1 As2 As3 100.69(2) . . ?
As1 As2 As4 101.38(2) . . ?
As3 As2 As4 100.58(2) . . ?
As1 As2 Li2 54.98(15) . . ?
As3 As2 Li2 56.31(15) . . ?
As4 As2 Li2 135.20(13) . . ?
As1 As2 Li1 55.68(14) . . ?
As3 As2 Li1 132.37(12) . . ?
As4 As2 Li1 54.52(13) . . ?
Li2 As2 Li1 109.9(2) . . ?
As1 As2 Li3 135.09(14) . . ?
As3 As2 Li3 54.78(16) . . ?
As4 As2 Li3 56.30(17) . . ?
Li2 As2 Li3 110.7(2) . . ?
Li1 As2 Li3 110.1(2) . . ?
As5 As3 As2 99.60(2) . . ?
As5 As3 Li3 88.92(18) . . ?
As2 As3 Li3 77.90(17) . . ?
As5 As3 Li2 88.29(16) . . ?
As2 As3 Li2 76.19(16) . . ?
Li3 As3 Li2 153.1(2) . . ?
As7 As4 As2 99.32(2) . . ?
As7 As4 Li1 85.03(15) . . ?
As2 As4 Li1 77.79(16) . . ?
As7 As4 Li3 88.55(16) . . ?
As2 As4 Li3 76.61(18) . . ?
Li1 As4 Li3 152.2(2) . . ?
As3 As5 As6 105.25(2) . . ?
As3 As5 As7 105.03(2) . . ?
As6 As5 As7 59.990(17) . . ?
As1 As6 As5 104.94(2) . . ?
As1 As6 As7 105.00(2) . . ?
As5 As6 As7 60.102(17) . . ?
As4 As7 As6 105.63(2) . . ?
As4 As7 As5 105.04(2) . . ?
As6 As7 As5 59.908(17) . . ?
O1 Li1 N1 108.1(4) . . ?
O1 Li1 As4 112.0(3) . . ?
N1 Li1 As4 124.9(3) . . ?
O1 Li1 As1 108.9(3) . . ?
N1 Li1 As1 112.6(3) . . ?
As4 Li1 As1 88.2(2) . . ?
O1 Li1 As2 99.2(3) . . ?
N1 Li1 As2 151.2(3) . . ?
As4 Li1 As2 47.70(12) . . ?
As1 Li1 As2 47.37(11) . . ?
O2 Li2 N2 110.8(4) . . ?
O2 Li2 As1 115.9(3) . . ?
N2 Li2 As1 117.6(3) . . ?
O2 Li2 As3 111.5(3) . . ?
N2 Li2 As3 111.9(3) . . ?
As1 Li2 As3 87.1(2) . . ?
O2 Li2 As2 102.0(3) . . ?
N2 Li2 As2 146.7(3) . . ?
As1 Li2 As2 47.74(12) . . ?
As3 Li2 As2 47.50(11) . . ?
O3 Li3 N3 114.0(4) . . ?
O3 Li3 As3 113.8(4) . . ?
N3 Li3 As3 114.6(3) . . ?
O3 Li3 As4 111.2(3) . . ?
N3 Li3 As4 113.9(4) . . ?
As3 Li3 As4 86.4(2) . . ?
O3 Li3 As2 100.4(3) . . ?
N3 Li3 As2 145.6(4) . . ?
As3 Li3 As2 47.32(12) . . ?
As4 Li3 As2 47.09(12) . . ?
C11 N1 Li1 124.6(3) . . ?
C11 N1 H1A 106.2 . . ?
Li1 N1 H1A 106.2 . . ?
C11 N1 H1B 106.2 . . ?
Li1 N1 H1B 106.2 . . ?
H1A N1 H1B 106.4 . . ?
C21 N2 Li2 121.9(4) . . ?
C21 N2 H2A 106.9 . . ?
Li2 N2 H2A 106.9 . . ?
C21 N2 H2B 106.9 . . ?
Li2 N2 H2B 106.9 . . ?
H2A N2 H2B 106.7 . . ?
C31 N3 Li3 118.7(4) . . ?
C31 N3 H3A 107.6 . . ?
Li3 N3 H3A 107.6 . . ?
C31 N3 H3B 107.6 . . ?
Li3 N3 H3B 107.6 . . ?
H3A N3 H3B 107.1 . . ?
C101 O1 C104 107.7(3) . . ?
C101 O1 Li1 122.2(3) . . ?
C104 O1 Li1 125.5(3) . . ?
C201 O2 C204 108.8(4) . . ?
C201 O2 Li2 127.0(4) . . ?
C204 O2 Li2 122.1(4) . . ?
C304 O3 C311 111.3(5) . . ?
C304 O3 C301 103.8(7) . . ?
C311 O3 C301 28.2(6) . . ?
C304 O3 Li3 127.7(4) . . ?
C311 O3 Li3 121.0(6) . . ?
C301 O3 Li3 121.5(6) . . ?
N1 C11 C12 110.2(3) . . ?
N1 C11 C16 113.0(4) . . ?
C12 C11 C16 110.7(4) . . ?
N1 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C16 C11 H11 107.6 . . ?
C11 C12 C13 111.8(4) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 112.1(4) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 111.7(4) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 111.2(4) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 111.8(4) . . ?
C11 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C11 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C26 C21 N2 114.0(4) . . ?
C26 C21 C22 113.7(4) . . ?
N2 C21 C22 115.0(4) . . ?
C26 C21 H21 104.1 . . ?
N2 C21 H21 104.1 . . ?
C22 C21 H21 104.1 . . ?
C21 C22 C23 112.4(5) . . ?
C21 C22 C23' 114.6(9) . . ?
C23 C22 C23' 26.9(10) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C23' C22 H22A 83.8 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C23' C22 H22B 127.7 . . ?
H22A C22 H22B 107.9 . . ?
C21 C22 H22C 108.6 . . ?
C23 C22 H22C 130.1 . . ?
C23' C22 H22C 108.6 . . ?
H22A C22 H22C 28.1 . . ?
H22B C22 H22C 82.1 . . ?
C21 C22 H22D 108.6 . . ?
C23 C22 H22D 85.1 . . ?
C23' C22 H22D 108.6 . . ?
H22A C22 H22D 129.9 . . ?
H22B C22 H22D 27.2 . . ?
H22C C22 H22D 107.6 . . ?
C24 C23 C22 110.4(7) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23' C22 123.5(16) . . ?
C24 C23' H23C 106.5 . . ?
C22 C23' H23C 106.5 . . ?
C24 C23' H23D 106.5 . . ?
C22 C23' H23D 106.5 . . ?
H23C C23' H23D 106.5 . . ?
C23' C24 C25 121.8(11) . . ?
C23' C24 C23 28.4(13) . . ?
C25 C24 C23 113.0(6) . . ?
C23' C24 H24A 122.5 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C23' C24 H24B 80.7 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C23' C24 H24C 106.9 . . ?
C25 C24 H24C 106.9 . . ?
C23 C24 H24C 132.5 . . ?
H24A C24 H24C 80.1 . . ?
H24B C24 H24C 30.8 . . ?
C23' C24 H24D 106.9 . . ?
C25 C24 H24D 106.9 . . ?
C23 C24 H24D 85.7 . . ?
H24A C24 H24D 27.5 . . ?
H24B C24 H24D 131.1 . . ?
H24C C24 H24D 106.7 . . ?
C24 C25 C26 112.8(4) . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C21 C26 C25 116.0(5) . . ?
C21 C26 H26A 108.3 . . ?
C25 C26 H26A 108.3 . . ?
C21 C26 H26B 108.3 . . ?
C25 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C36 C31 N3 113.4(5) . . ?
C36 C31 C32' 114.1(6) . . ?
N3 C31 C32' 114.9(6) . . ?
C36 C31 C32 103.5(8) . . ?
N3 C31 C32 100.7(7) . . ?
C32' C31 C32 26.7(6) . . ?
C36 C31 H31 112.8 . . ?
N3 C31 H31 112.8 . . ?
C32' C31 H31 86.2 . . ?
C32 C31 H31 112.8 . . ?
C36 C31 H31' 104.3 . . ?
N3 C31 H31' 104.3 . . ?
C32' C31 H31' 104.3 . . ?
C32 C31 H31' 130.9 . . ?
H31 C31 H31' 18.1 . . ?
C31 C32 C33 88.1(9) . . ?
C31 C32 H32A 114.0 . . ?
C33 C32 H32A 114.0 . . ?
C31 C32 H32B 114.0 . . ?
C33 C32 H32B 114.0 . . ?
H32A C32 H32B 111.2 . . ?
C33 C32' C31 114.0(7) . . ?
C33 C32' H32C 108.8 . . ?
C31 C32' H32C 108.8 . . ?
C33 C32' H32D 108.8 . . ?
C31 C32' H32D 108.8 . . ?
H32C C32' H32D 107.7 . . ?
C34 C33 C32' 113.2(7) . . ?
C34 C33 C32 99.5(8) . . ?
C32' C33 C32 20.9(6) . . ?
C34 C33 H33A 111.9 . . ?
C32' C33 H33A 91.6 . . ?
C32 C33 H33A 111.9 . . ?
C34 C33 H33B 111.9 . . ?
C32' C33 H33B 117.0 . . ?
C32 C33 H33B 111.9 . . ?
H33A C33 H33B 109.6 . . ?
C34 C33 H33C 108.9 . . ?
C32' C33 H33C 108.9 . . ?
C32 C33 H33C 129.7 . . ?
H33A C33 H33C 18.5 . . ?
H33B C33 H33C 95.1 . . ?
C34 C33 H33D 108.9 . . ?
C32' C33 H33D 108.9 . . ?
C32 C33 H33D 100.7 . . ?
H33A C33 H33D 121.3 . . ?
H33B C33 H33D 12.9 . . ?
H33C C33 H33D 107.7 . . ?
C33 C34 C35 108.8(6) . . ?
C33 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 C36 111.9(6) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C31 C36 C35 111.6(6) . . ?
C31 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C31 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
O1 C101 C102 103.8(4) . . ?
O1 C101 H10A 111.0 . . ?
C102 C101 H10A 111.0 . . ?
O1 C101 H10B 111.0 . . ?
C102 C101 H10B 111.0 . . ?
H10A C101 H10B 109.0 . . ?
C101 C102 C103 103.5(4) . . ?
C101 C102 H10C 111.1 . . ?
C103 C102 H10C 111.1 . . ?
C101 C102 H10D 111.1 . . ?
C103 C102 H10D 111.1 . . ?
H10C C102 H10D 109.0 . . ?
C102 C103 C104 103.5(3) . . ?
C102 C103 H10E 111.1 . . ?
C104 C103 H10E 111.1 . . ?
C102 C103 H10F 111.1 . . ?
C104 C103 H10F 111.1 . . ?
H10E C103 H10F 109.0 . . ?
O1 C104 C103 107.0(4) . . ?
O1 C104 H10G 110.3 . . ?
C103 C104 H10G 110.3 . . ?
O1 C104 H10H 110.3 . . ?
C103 C104 H10H 110.3 . . ?
H10G C104 H10H 108.6 . . ?
O2 C201 C202 107.9(4) . . ?
O2 C201 H20A 110.1 . . ?
C202 C201 H20A 110.1 . . ?
O2 C201 H20B 110.1 . . ?
C202 C201 H20B 110.1 . . ?
H20A C201 H20B 108.4 . . ?
C203 C202 C201 103.4(4) . . ?
C203 C202 H20C 111.1 . . ?
C201 C202 H20C 111.1 . . ?
C203 C202 H20D 111.1 . . ?
C201 C202 H20D 111.1 . . ?
H20C C202 H20D 109.0 . . ?
C202 C203 C204 103.9(5) . . ?
C202 C203 H20E 111.0 . . ?
C204 C203 H20E 111.0 . . ?
C202 C203 H20F 111.0 . . ?
C204 C203 H20F 111.0 . . ?
H20E C203 H20F 109.0 . . ?
O2 C204 C203 103.1(5) . . ?
O2 C204 H20G 111.1 . . ?
C203 C204 H20G 111.1 . . ?
O2 C204 H20H 111.1 . . ?
C203 C204 H20H 111.1 . . ?
H20G C204 H20H 109.1 . . ?
C302 C301 O3 108.6(11) . . ?
C302 C301 H30A 110.0 . . ?
O3 C301 H30A 110.0 . . ?
C302 C301 H30B 110.0 . . ?
O3 C301 H30B 110.0 . . ?
H30A C301 H30B 108.4 . . ?
C312 C311 O3 108.4(8) . . ?
C312 C311 H31A 110.0 . . ?
O3 C311 H31A 110.0 . . ?
C312 C311 H31B 110.0 . . ?
O3 C311 H31B 110.0 . . ?
H31A C311 H31B 108.4 . . ?
C301 C302 C303 111.2(11) . . ?
C301 C302 H30C 109.4 . . ?
C303 C302 H30C 109.4 . . ?
C301 C302 H30D 109.4 . . ?
C303 C302 H30D 109.4 . . ?
H30C C302 H30D 108.0 . . ?
C311 C312 C303 106.5(8) . . ?
C311 C312 H31C 110.4 . . ?
C303 C312 H31C 110.4 . . ?
C311 C312 H31D 110.4 . . ?
C303 C312 H31D 110.4 . . ?
H31C C312 H31D 108.6 . . ?
C302 C303 C304 101.9(6) . . ?
C302 C303 C312 36.6(6) . . ?
C304 C303 C312 104.7(5) . . ?
C302 C303 H30E 111.4 . . ?
C304 C303 H30E 111.4 . . ?
C312 C303 H30E 137.1 . . ?
C302 C303 H30F 111.4 . . ?
C304 C303 H30F 111.4 . . ?
C312 C303 H30F 76.9 . . ?
H30E C303 H30F 109.3 . . ?
C302 C303 H30G 140.2 . . ?
C304 C303 H30G 110.8 . . ?
C312 C303 H30G 110.8 . . ?
H30E C303 H30G 77.4 . . ?
H30F C303 H30G 35.5 . . ?
C302 C303 H30H 78.5 . . ?
C304 C303 H30H 110.8 . . ?
C312 C303 H30H 110.8 . . ?
H30E C303 H30H 34.3 . . ?
H30F C303 H30H 133.1 . . ?
H30G C303 H30H 108.9 . . ?
O3 C304 C303 105.6(4) . . ?
O3 C304 H30I 110.6 . . ?
C303 C304 H30I 110.6 . . ?
O3 C304 H30J 110.6 . . ?
C303 C304 H30J 110.6 . . ?
H30I C304 H30J 108.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 As6 2.3806(6) . ?
As1 As2 2.4100(6) . ?
As1 Li2 2.667(8) . ?
As1 Li1 2.705(7) . ?
As2 As3 2.4114(6) . ?
As2 As4 2.4147(6) . ?
As2 Li2 3.176(7) . ?
As2 Li1 3.191(7) . ?
As2 Li3 3.207(8) . ?
As3 As5 2.3776(6) . ?
As3 Li3 2.680(8) . ?
As3 Li2 2.721(8) . ?
As4 As7 2.3814(6) . ?
As4 Li1 2.659(7) . ?
As4 Li3 2.743(9) . ?
As5 As6 2.4732(6) . ?
As5 As7 2.4781(6) . ?
As6 As7 2.4753(6) . ?
Li1 O1 1.955(7) . ?
Li1 N1 2.055(8) . ?
Li2 O2 1.948(8) . ?
Li2 N2 2.036(8) . ?
Li3 O3 1.946(9) . ?
Li3 N3 2.043(8) . ?
N1 C11 1.475(5) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N2 C21 1.462(6) . ?
N2 H2A 0.9200 . ?
N2 H2B 0.9200 . ?
N3 C31 1.503(7) . ?
N3 H3A 0.9200 . ?
N3 H3B 0.9200 . ?
O1 C101 1.426(5) . ?
O1 C104 1.436(5) . ?
O2 C201 1.419(5) . ?
O2 C204 1.438(6) . ?
O3 C304 1.417(6) . ?
O3 C311 1.455(10) . ?
O3 C301 1.494(13) . ?
C11 C12 1.503(6) . ?
C11 C16 1.522(6) . ?
C11 H11 1.0000 . ?
C12 C13 1.529(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.501(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.513(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.526(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.443(7) . ?
C21 C22 1.509(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.532(9) . ?
C22 C23' 1.58(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23 C24 1.512(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23' C24 1.26(2) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24 C25 1.498(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C25 C26 1.509(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C36 1.425(9) . ?
C31 C32' 1.507(10) . ?
C31 C32 1.685(16) . ?
C31 H31 1.0000 . ?
C31 H31' 1.0000 . ?
C32 C33 1.938(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32' C33 1.505(12) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33 C34 1.433(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C34 C35 1.512(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.531(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C101 C102 1.497(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.511(7) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.519(6) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C201 C202 1.509(7) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.491(8) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.510(8) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C301 C302 1.317(18) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C311 C312 1.372(14) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C302 C303 1.466(14) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C312 C303 1.561(12) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C303 C304 1.500(7) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C303 H30G 0.9900 . ?
C303 H30H 0.9900 . ?
C304 H30I 0.9900 . ?
C304 H30J 0.9900 . ?
