#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:21:36 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/10/7011028.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_7011028
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         'C54 H74 As2 Li6 N10 O6'
_chemical_formula_sum            'C54 H74 As2 Li6 N10 O6'
_chemical_formula_weight         1150.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.239(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1001(5)
_cell_length_b                   12.9517(3)
_cell_length_c                   15.8827(5)
_cell_measurement_reflns_used    10874
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2844.88(15)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17280
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+1.1053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                5280
_reflns_number_total             6470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106913f.txt
_cod_data_source_block           dw0103
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7011028
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.093969(14) 0.597668(14) 0.134413(12) 0.02352(7) Uani 1 1 d . . .
O1 O 0.21829(10) 0.46844(11) -0.08125(9) 0.0311(3) Uani 1 1 d . . .
O2 O -0.15759(10) 0.73278(11) -0.05359(9) 0.0301(3) Uani 1 1 d . . .
O3 O 0.01642(12) 0.27697(11) 0.17561(10) 0.0400(4) Uani 1 1 d . . .
N1 N 0.15386(11) 0.55768(12) 0.04476(10) 0.0239(3) Uani 1 1 d . . .
N2 N -0.00315(11) 0.66319(12) 0.05335(10) 0.0250(3) Uani 1 1 d . . .
N3 N 0.03044(12) 0.47446(12) 0.14657(10) 0.0259(3) Uani 1 1 d . . .
N4 N 0.24773(13) 0.75880(13) -0.07618(12) 0.0351(4) Uani 1 1 d . . .
N5 N 0.18330(13) 0.85533(14) 0.06780(12) 0.0356(4) Uani 1 1 d . . .
Li1 Li 0.0857(2) 0.4829(3) -0.0600(2) 0.0283(7) Uani 1 1 d . . .
Li2 Li 0.1457(3) 0.7085(3) 0.0010(2) 0.0342(8) Uani 1 1 d . . .
Li3 Li 0.0553(3) 0.3583(3) 0.0744(2) 0.0326(8) Uani 1 1 d . . .
C1 C 0.24474(13) 0.51357(14) 0.06538(12) 0.0241(4) Uani 1 1 d . . .
C2 C 0.28246(14) 0.46629(15) -0.00234(13) 0.0279(4) Uani 1 1 d . . .
C3 C 0.37400(16) 0.42471(17) 0.00922(16) 0.0375(5) Uani 1 1 d . . .
H3 H 0.3969 0.3959 -0.0381 0.045 Uiso 1 1 calc R . .
C4 C 0.43289(17) 0.42513(18) 0.09072(17) 0.0437(6) Uani 1 1 d . . .
H4 H 0.4964 0.3975 0.0992 0.052 Uiso 1 1 calc R . .
C5 C 0.39806(16) 0.46602(17) 0.15882(15) 0.0393(5) Uani 1 1 d . . .
H5 H 0.4372 0.4647 0.2147 0.047 Uiso 1 1 calc R . .
C6 C 0.30571(14) 0.50932(15) 0.14642(14) 0.0311(4) Uani 1 1 d . . .
H6 H 0.2834 0.5368 0.1945 0.037 Uiso 1 1 calc R . .
C7 C 0.24862(18) 0.42291(18) -0.15379(14) 0.0389(5) Uani 1 1 d . . .
H7A H 0.3075 0.4573 -0.1634 0.058 Uiso 1 1 calc R . .
H7B H 0.1974 0.4309 -0.2048 0.058 Uiso 1 1 calc R . .
H7C H 0.2618 0.3493 -0.1428 0.058 Uiso 1 1 calc R . .
C8 C -0.06253(14) 0.73221(13) 0.08595(12) 0.0240(4) Uani 1 1 d . . .
C9 C -0.14710(14) 0.76930(14) 0.02985(13) 0.0258(4) Uani 1 1 d . . .
C10 C -0.21302(15) 0.83434(15) 0.05619(14) 0.0317(5) Uani 1 1 d . . .
H10 H -0.2696 0.8547 0.0168 0.038 Uiso 1 1 calc R . .
C11 C -0.19692(16) 0.87049(16) 0.14085(15) 0.0344(5) Uani 1 1 d . . .
H11 H -0.2420 0.9154 0.1594 0.041 Uiso 1 1 calc R . .
C12 C -0.11437(15) 0.83962(15) 0.19675(14) 0.0326(5) Uani 1 1 d . . .
H12 H -0.1017 0.8652 0.2539 0.039 Uiso 1 1 calc R . .
C13 C -0.04918(15) 0.77137(15) 0.17059(13) 0.0278(4) Uani 1 1 d . . .
H13 H 0.0062 0.7504 0.2111 0.033 Uiso 1 1 calc R . .
C14 C -0.24188(16) 0.76264(18) -0.11450(14) 0.0383(5) Uani 1 1 d . . .
H14A H -0.2405 0.7304 -0.1701 0.057 Uiso 1 1 calc R . .
H14B H -0.2430 0.8379 -0.1209 0.057 Uiso 1 1 calc R . .
H14C H -0.2999 0.7401 -0.0942 0.057 Uiso 1 1 calc R . .
C15 C 0.01509(14) 0.44693(16) 0.22693(12) 0.0271(4) Uani 1 1 d . . .
C16 C 0.00654(15) 0.34058(17) 0.24434(14) 0.0332(5) Uani 1 1 d . . .
C17 C -0.01255(17) 0.3036(2) 0.32103(15) 0.0435(6) Uani 1 1 d . . .
H17 H -0.0181 0.2314 0.3296 0.052 Uiso 1 1 calc R . .
C18 C -0.02371(17) 0.3729(2) 0.38594(15) 0.0470(6) Uani 1 1 d . . .
H18 H -0.0378 0.3485 0.4385 0.056 Uiso 1 1 calc R . .
C19 C -0.01391(17) 0.4765(2) 0.37243(14) 0.0445(6) Uani 1 1 d . . .
H19 H -0.0198 0.5239 0.4167 0.053 Uiso 1 1 calc R . .
C20 C 0.00454(16) 0.51343(18) 0.29509(14) 0.0370(5) Uani 1 1 d . . .
H20 H 0.0103 0.5858 0.2878 0.044 Uiso 1 1 calc R . .
C21 C 0.0354(2) 0.16976(18) 0.19411(19) 0.0534(7) Uani 1 1 d . . .
H21A H -0.0228 0.1369 0.2069 0.080 Uiso 1 1 calc R . .
H21B H 0.0884 0.1631 0.2438 0.080 Uiso 1 1 calc R . .
H21C H 0.0534 0.1360 0.1443 0.080 Uiso 1 1 calc R . .
C31 C 0.25524(17) 0.87105(17) -0.06089(16) 0.0412(6) Uani 1 1 d . . .
H31A H 0.1967 0.9054 -0.0935 0.049 Uiso 1 1 calc R . .
H31B H 0.3119 0.8982 -0.0820 0.049 Uiso 1 1 calc R . .
C32 C 0.26557(17) 0.89590(17) 0.03292(17) 0.0410(6) Uani 1 1 d . . .
H32A H 0.3264 0.8655 0.0650 0.049 Uiso 1 1 calc R . .
H32B H 0.2693 0.9717 0.0409 0.049 Uiso 1 1 calc R . .
C33 C 0.34064(18) 0.70989(18) -0.03968(18) 0.0485(6) Uani 1 1 d . . .
H33A H 0.3929 0.7464 -0.0597 0.073 Uiso 1 1 calc R . .
H33B H 0.3395 0.6376 -0.0581 0.073 Uiso 1 1 calc R . .
H33C H 0.3514 0.7130 0.0231 0.073 Uiso 1 1 calc R . .
C34 C 0.2267(2) 0.7397(2) -0.16826(17) 0.0552(7) Uani 1 1 d . . .
H34A H 0.2799 0.7660 -0.1937 0.083 Uiso 1 1 calc R . .
H34B H 0.1666 0.7749 -0.1942 0.083 Uiso 1 1 calc R . .
H34C H 0.2195 0.6653 -0.1788 0.083 Uiso 1 1 calc R . .
C35 C 0.2110(2) 0.8526(2) 0.16167(17) 0.0617(8) Uani 1 1 d . . .
H35A H 0.2309 0.9217 0.1832 0.093 Uiso 1 1 calc R . .
H35B H 0.2648 0.8043 0.1786 0.093 Uiso 1 1 calc R . .
H35C H 0.1557 0.8299 0.1860 0.093 Uiso 1 1 calc R . .
C36 C 0.09923(18) 0.92333(18) 0.0435(2) 0.0517(7) Uani 1 1 d . . .
H36A H 0.1154 0.9925 0.0669 0.078 Uiso 1 1 calc R . .
H36B H 0.0448 0.8957 0.0666 0.078 Uiso 1 1 calc R . .
H36C H 0.0813 0.9272 -0.0192 0.078 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 As1 N1 98.05(7) . . ?
N3 As1 N2 99.00(7) . . ?
N1 As1 N2 88.88(7) . . ?
N3 As1 Li2 136.72(9) . . ?
N1 As1 Li2 48.28(9) . . ?
N2 As1 Li2 60.65(9) . . ?
N3 As1 Li1 45.92(8) . 3_565 ?
N1 As1 Li1 94.70(8) . 3_565 ?
N2 As1 Li1 53.10(8) . 3_565 ?
Li2 As1 Li1 102.89(11) . 3_565 ?
C2 O1 C7 118.12(16) . . ?
C2 O1 Li1 108.58(15) . . ?
C7 O1 Li1 128.21(17) . . ?
C9 O2 C14 118.24(16) . . ?
C9 O2 Li3 115.17(15) . 3_565 ?
C14 O2 Li3 126.57(16) . 3_565 ?
C16 O3 C21 117.02(18) . . ?
C16 O3 Li3 112.74(15) . . ?
C21 O3 Li3 125.54(17) . . ?
C1 N1 As1 118.07(13) . . ?
C1 N1 Li1 105.65(15) . . ?
As1 N1 Li1 123.61(12) . . ?
C1 N1 Li2 117.27(16) . . ?
As1 N1 Li2 89.44(12) . . ?
Li1 N1 Li2 101.01(15) . . ?
C8 N2 As1 116.35(13) . . ?
C8 N2 Li3 109.35(16) . 3_565 ?
As1 N2 Li3 133.68(13) . 3_565 ?
C8 N2 Li1 99.77(14) . 3_565 ?
As1 N2 Li1 84.40(10) . 3_565 ?
Li3 N2 Li1 80.87(14) 3_565 3_565 ?
C8 N2 Li2 125.71(14) . . ?
As1 N2 Li2 77.64(10) . . ?
Li3 N2 Li2 82.13(14) 3_565 . ?
Li1 N2 Li2 134.48(13) 3_565 . ?
C15 N3 As1 118.87(13) . . ?
C15 N3 Li3 114.79(16) . . ?
As1 N3 Li3 116.90(13) . . ?
C15 N3 Li1 116.84(16) . 3_565 ?
As1 N3 Li1 92.20(11) . 3_565 ?
Li3 N3 Li1 91.46(15) . 3_565 ?
C34 N4 C33 108.3(2) . . ?
C34 N4 C31 109.10(19) . . ?
C33 N4 C31 109.29(18) . . ?
C34 N4 Li2 119.35(18) . . ?
C33 N4 Li2 106.68(17) . . ?
C31 N4 Li2 103.75(16) . . ?
C35 N5 C36 108.9(2) . . ?
C35 N5 C32 108.5(2) . . ?
C36 N5 C32 109.96(18) . . ?
C35 N5 Li2 117.56(18) . . ?
C36 N5 Li2 106.65(18) . . ?
C32 N5 Li2 105.13(16) . . ?
O1 Li1 N3 125.82(18) . 3_565 ?
O1 Li1 N1 82.57(14) . . ?
N3 Li1 N1 129.37(18) 3_565 . ?
O1 Li1 N2 116.57(16) . 3_565 ?
N3 Li1 N2 84.37(13) 3_565 3_565 ?
N1 Li1 N2 122.70(17) . 3_565 ?
O1 Li1 C1 57.72(10) . . ?
N3 Li1 C1 155.53(17) 3_565 . ?
N1 Li1 C1 29.28(7) . . ?
N2 Li1 C1 116.81(14) 3_565 . ?
O1 Li1 C2 28.70(7) . . ?
N3 Li1 C2 152.47(17) 3_565 . ?
N1 Li1 C2 58.15(10) . . ?
N2 Li1 C2 114.70(14) 3_565 . ?
C1 Li1 C2 30.20(7) . . ?
O1 Li1 Li3 111.70(16) . . ?
N3 Li1 Li3 117.44(16) 3_565 . ?
N1 Li1 Li3 76.29(13) . . ?
N2 Li1 Li3 46.46(10) 3_565 . ?
C1 Li1 Li3 75.57(12) . . ?
C2 Li1 Li3 89.72(13) . . ?
O1 Li1 As1 134.98(16) . 3_565 ?
N3 Li1 As1 41.88(8) 3_565 3_565 ?
N1 Li1 As1 141.69(16) . 3_565 ?
N2 Li1 As1 42.50(7) 3_565 3_565 ?
C1 Li1 As1 156.58(14) . 3_565 ?
C2 Li1 As1 152.44(14) . 3_565 ?
Li3 Li1 As1 81.03(12) . 3_565 ?
O1 Li1 Li3 136.70(17) . 3_565 ?
N3 Li1 Li3 43.78(10) 3_565 3_565 ?
N1 Li1 Li3 86.08(14) . 3_565 ?
N2 Li1 Li3 104.72(15) 3_565 3_565 ?
C1 Li1 Li3 114.67(14) . 3_565 ?
C2 Li1 Li3 136.68(15) . 3_565 ?
Li3 Li1 Li3 105.81(14) . 3_565 ?
As1 Li1 Li3 70.86(11) 3_565 3_565 ?
O1 Li1 Li2 86.23(13) . . ?
N3 Li1 Li2 95.19(14) 3_565 . ?
N1 Li1 Li2 40.28(10) . . ?
N2 Li1 Li2 152.14(16) 3_565 . ?
C1 Li1 Li2 60.34(10) . . ?
C2 Li1 Li2 77.13(11) . . ?
Li3 Li1 Li2 112.11(15) . . ?
As1 Li1 Li2 130.40(13) 3_565 . ?
Li3 Li1 Li2 59.55(12) 3_565 . ?
O1 Li1 Li1 155.9(2) . 3_565 ?
N3 Li1 Li1 76.84(13) 3_565 3_565 ?
N1 Li1 Li1 75.44(14) . 3_565 ?
N2 Li1 Li1 69.42(12) 3_565 3_565 ?
C1 Li1 Li1 98.37(15) . 3_565 ?
C2 Li1 Li1 127.29(17) . 3_565 ?
Li3 Li1 Li1 53.76(12) . 3_565 ?
As1 Li1 Li1 66.25(10) 3_565 3_565 ?
Li3 Li1 Li1 52.05(11) 3_565 3_565 ?
Li2 Li1 Li1 83.32(14) . 3_565 ?
N1 Li2 N4 118.32(18) . . ?
N1 Li2 N5 131.61(19) . . ?
N4 Li2 N5 83.58(14) . . ?
N1 Li2 N2 70.03(12) . . ?
N4 Li2 N2 164.35(19) . . ?
N5 Li2 N2 100.63(15) . . ?
N1 Li2 As1 42.27(8) . . ?
N4 Li2 As1 153.06(17) . . ?
N5 Li2 As1 98.87(14) . . ?
N2 Li2 As1 41.71(7) . . ?
N1 Li2 Li3 81.22(14) . 3_565 ?
N4 Li2 Li3 123.01(17) . 3_565 ?
N5 Li2 Li3 124.59(17) . 3_565 ?
N2 Li2 Li3 42.60(10) . 3_565 ?
As1 Li2 Li3 77.62(11) . 3_565 ?
N1 Li2 Li1 38.71(10) . . ?
N4 Li2 Li1 105.89(15) . . ?
N5 Li2 Li1 168.91(18) . . ?
N2 Li2 Li1 71.82(11) . . ?
As1 Li2 Li1 70.07(10) . . ?
Li3 Li2 Li1 55.16(11) 3_565 . ?
O2 Li3 N3 142.0(2) 3_565 . ?
O2 Li3 N2 83.33(14) 3_565 3_565 ?
N3 Li3 N2 127.94(19) . 3_565 ?
O2 Li3 O3 98.06(16) 3_565 . ?
N3 Li3 O3 80.37(14) . . ?
N2 Li3 O3 126.96(19) 3_565 . ?
O2 Li3 Li1 89.52(15) 3_565 . ?
N3 Li3 Li1 94.32(15) . . ?
N2 Li3 Li1 52.67(11) 3_565 . ?
O3 Li3 Li1 172.35(18) . . ?
O2 Li3 Li1 163.51(19) 3_565 3_565 ?
N3 Li3 Li1 44.76(11) . 3_565 ?
N2 Li3 Li1 84.70(14) 3_565 3_565 ?
O3 Li3 Li1 98.19(15) . 3_565 ?
Li1 Li3 Li1 74.19(14) . 3_565 ?
O2 Li3 Li2 115.79(16) 3_565 3_565 ?
N3 Li3 Li2 101.11(16) . 3_565 ?
N2 Li3 Li2 55.27(12) 3_565 3_565 ?
O3 Li3 Li2 77.91(14) . 3_565 ?
Li1 Li3 Li2 97.89(14) . 3_565 ?
Li1 Li3 Li2 65.29(12) 3_565 3_565 ?
N1 C1 C6 127.41(17) . . ?
N1 C1 C2 117.57(17) . . ?
C6 C1 C2 115.02(17) . . ?
N1 C1 Li1 45.07(11) . . ?
C6 C1 Li1 159.35(16) . . ?
C2 C1 Li1 76.17(13) . . ?
C3 C2 O1 123.65(18) . . ?
C3 C2 C1 122.97(19) . . ?
O1 C2 C1 113.36(16) . . ?
C3 C2 Li1 158.68(17) . . ?
O1 C2 Li1 42.73(11) . . ?
C1 C2 Li1 73.63(13) . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 122.2(2) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C13 127.26(18) . . ?
N2 C8 C9 118.32(17) . . ?
C13 C8 C9 114.42(17) . . ?
C10 C9 O2 123.06(18) . . ?
C10 C9 C8 123.20(18) . . ?
O2 C9 C8 113.74(16) . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.69(19) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 122.45(19) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C20 127.49(19) . . ?
N3 C15 C16 117.80(18) . . ?
C20 C15 C16 114.70(18) . . ?
C17 C16 O3 123.4(2) . . ?
C17 C16 C15 123.2(2) . . ?
O3 C16 C15 113.36(17) . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 122.2(2) . . ?
C19 C20 H20 118.9 . . ?
C15 C20 H20 118.9 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C31 C32 111.36(18) . . ?
N4 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N4 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N5 C32 C31 111.37(19) . . ?
N5 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
N5 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 N3 1.8584(16) . ?
As1 N1 1.8648(15) . ?
As1 N2 1.8883(16) . ?
As1 Li2 2.772(4) . ?
As1 Li1 2.782(3) 3_565 ?
O1 C2 1.396(2) . ?
O1 C7 1.432(2) . ?
O1 Li1 1.972(4) . ?
O2 C9 1.387(2) . ?
O2 C14 1.432(2) . ?
O2 Li3 1.940(4) 3_565 ?
O3 C16 1.396(3) . ?
O3 C21 1.434(3) . ?
O3 Li3 2.083(4) . ?
N1 C1 1.383(2) . ?
N1 Li1 2.002(4) . ?
N1 Li2 2.069(4) . ?
N2 C8 1.392(2) . ?
N2 Li3 2.037(4) 3_565 ?
N2 Li1 2.235(4) 3_565 ?
N2 Li2 2.474(4) . ?
N3 C15 1.382(2) . ?
N3 Li3 1.965(4) . ?
N3 Li1 2.000(4) 3_565 ?
N4 C34 1.456(3) . ?
N4 C33 1.469(3) . ?
N4 C31 1.474(3) . ?
N4 Li2 2.165(4) . ?
N5 C35 1.466(3) . ?
N5 C36 1.467(3) . ?
N5 C32 1.476(3) . ?
N5 Li2 2.192(4) . ?
Li1 N3 2.000(4) 3_565 ?
Li1 N2 2.235(4) 3_565 ?
Li1 C1 2.723(4) . ?
Li1 C2 2.755(4) . ?
Li1 Li3 2.775(5) . ?
Li1 As1 2.782(3) 3_565 ?
Li1 Li3 2.839(5) 3_565 ?
Li1 Li2 3.142(5) . ?
Li1 Li1 3.386(7) 3_565 ?
Li2 Li3 2.982(5) 3_565 ?
Li3 O2 1.940(4) 3_565 ?
Li3 N2 2.037(4) 3_565 ?
Li3 Li1 2.839(5) 3_565 ?
Li3 Li2 2.982(5) 3_565 ?
C1 C6 1.403(3) . ?
C1 C2 1.428(3) . ?
C2 C3 1.377(3) . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.415(3) . ?
C8 C9 1.426(3) . ?
C9 C10 1.378(3) . ?
C10 C11 1.400(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.414(3) . ?
C15 C16 1.415(3) . ?
C16 C17 1.383(3) . ?
C17 C18 1.399(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.503(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139154420
