#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/24/7012459.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_7012459
loop_
_publ_author_name
'Bashall, Alan'
'García, Felipe'
'Hopkins, Alexander A.'
'Wood, Jody A.'
'McPartlin, Mary'
'Woods, Anthony D.'
'Wright, Dominic S.'
_publ_section_title
;
 Reactions of metallated cyclohexyl phosphine (CyPHM) with As(NMe2)3;
 synthesis of [(CyP)4As]-- anions (M = Li or Na, Cy = cyclohexyl)
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1143
_journal_paper_doi               10.1039/b211037g
_journal_year                    2003
_chemical_formula_sum            'C30 H65 As Li N3 P4'
_chemical_formula_weight         673.59
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.165(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2635(3)
_cell_length_b                   15.4835(5)
_cell_length_c                   24.3220(4)
_cell_measurement_reflns_used    25511
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3842.78(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28746
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.8061
_exptl_absorpt_correction_T_min  0.7905
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8768
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0404
_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)+(0.0292P)²+0.5309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                5935
_reflns_number_total             8768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211037g.txt
_cod_data_source_block           dw0032
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012459
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 1.00667(2) 0.400092(15) 0.912137(9) 0.03318(8) Uani 1 1 d . . .
P1 P 0.81883(6) 0.32786(4) 0.87715(2) 0.03103(15) Uani 1 1 d . . .
P2 P 0.88217(6) 0.22373(4) 0.82569(2) 0.03064(15) Uani 1 1 d . . .
P3 P 1.07536(6) 0.25929(4) 0.80053(2) 0.03044(14) Uani 1 1 d . . .
P4 P 1.17094(6) 0.34084(4) 0.86634(2) 0.03127(15) Uani 1 1 d . . .
Li1 Li 1.0830(4) 0.5701(3) 0.89638(15) 0.0407(10) Uani 1 1 d . . .
N1 N 1.0779(2) 0.58907(15) 0.81057(8) 0.0492(6) Uani 1 1 d . . .
C1 C 0.9489(3) 0.6000(2) 0.78124(12) 0.0692(9) Uani 1 1 d D . .
H1A H 0.9552 0.5991 0.7413 0.093(3) Uiso 1 1 calc R . .
H1B H 0.9121 0.6553 0.7916 0.093(3) Uiso 1 1 calc R . .
H1C H 0.8919 0.5528 0.7909 0.093(3) Uiso 1 1 calc R . .
C2 C 1.1671(4) 0.6494(3) 0.79112(14) 0.1258(18) Uani 1 1 d D . .
H2A H 1.1631 0.6455 0.7508 0.093(3) Uiso 1 1 calc R . .
H2B H 1.2562 0.6363 0.8076 0.093(3) Uiso 1 1 calc R . .
H2C H 1.1432 0.7080 0.8016 0.093(3) Uiso 1 1 calc R . .
N2 N 1.0071(2) 0.66970(14) 0.94030(8) 0.0474(6) Uani 1 1 d . . .
C3 C 0.8804(3) 0.7008(2) 0.91428(12) 0.0651(8) Uani 1 1 d D . .
H3A H 0.8473 0.7460 0.9373 0.093(3) Uiso 1 1 calc R . .
H3B H 0.8179 0.6527 0.9104 0.093(3) Uiso 1 1 calc R . .
H3C H 0.8912 0.7244 0.8777 0.093(3) Uiso 1 1 calc R . .
C4 C 1.0986(3) 0.74180(19) 0.95253(13) 0.0719(9) Uani 1 1 d D . .
H4A H 1.0575 0.7857 0.9740 0.093(3) Uiso 1 1 calc R . .
H4B H 1.1208 0.7672 0.9178 0.093(3) Uiso 1 1 calc R . .
H4C H 1.1785 0.7206 0.9739 0.093(3) Uiso 1 1 calc R . .
N3 N 1.2740(2) 0.54474(14) 0.93323(8) 0.0464(5) Uani 1 1 d . . .
C5 C 1.3836(3) 0.5987(2) 0.92117(13) 0.0749(10) Uani 1 1 d D . .
H5A H 1.4654 0.5747 0.9395 0.093(3) Uiso 1 1 calc R . .
H5B H 1.3713 0.6574 0.9348 0.093(3) Uiso 1 1 calc R . .
H5C H 1.3879 0.6003 0.8811 0.093(3) Uiso 1 1 calc R . .
C6 C 1.2750(3) 0.53364(19) 0.99307(10) 0.0612(8) Uani 1 1 d D . .
H6A H 1.3577 0.5068 1.0081 0.093(3) Uiso 1 1 calc R . .
H6B H 1.2017 0.4966 1.0007 0.093(3) Uiso 1 1 calc R . .
H6C H 1.2663 0.5901 1.0105 0.093(3) Uiso 1 1 calc R . .
C11 C 0.7273(2) 0.39726(14) 0.82244(9) 0.0320(5) Uani 1 1 d . . .
H11 H 0.7874 0.4132 0.7943 0.038 Uiso 1 1 calc R . .
C12 C 0.6812(2) 0.47945(15) 0.84917(9) 0.0394(6) Uani 1 1 d . . .
H12A H 0.7585 0.5129 0.8650 0.047 Uiso 1 1 calc R . .
H12B H 0.6297 0.4637 0.8798 0.047 Uiso 1 1 calc R . .
C13 C 0.5971(3) 0.53588(17) 0.80751(10) 0.0487(7) Uani 1 1 d . . .
H13A H 0.5653 0.5868 0.8268 0.058 Uiso 1 1 calc R . .
H13B H 0.6512 0.5568 0.7789 0.058 Uiso 1 1 calc R . .
C14 C 0.4808(2) 0.48575(18) 0.78000(10) 0.0513(7) Uani 1 1 d . . .
H14A H 0.4218 0.4697 0.8080 0.062 Uiso 1 1 calc R . .
H14B H 0.4308 0.5226 0.7519 0.062 Uiso 1 1 calc R . .
C15 C 0.5263(3) 0.40494(18) 0.75274(11) 0.0529(7) Uani 1 1 d . . .
H15A H 0.5781 0.4214 0.7223 0.063 Uiso 1 1 calc R . .
H15B H 0.4490 0.3718 0.7366 0.063 Uiso 1 1 calc R . .
C16 C 0.6099(2) 0.34791(17) 0.79396(10) 0.0460(6) Uani 1 1 d . . .
H16A H 0.5554 0.3264 0.8222 0.055 Uiso 1 1 calc R . .
H16B H 0.6416 0.2973 0.7743 0.055 Uiso 1 1 calc R . .
C21 C 0.9235(2) 0.14198(14) 0.88165(8) 0.0289(5) Uani 1 1 d . . .
H21 H 0.9662 0.1722 0.9152 0.035 Uiso 1 1 calc R . .
C22 C 0.7947(2) 0.10210(15) 0.89551(9) 0.0381(6) Uani 1 1 d . . .
H22A H 0.7491 0.0752 0.8619 0.046 Uiso 1 1 calc R . .
H22B H 0.7375 0.1481 0.9078 0.046 Uiso 1 1 calc R . .
C23 C 0.8180(2) 0.03402(16) 0.94091(10) 0.0443(6) Uani 1 1 d . . .
H23A H 0.8542 0.0622 0.9758 0.053 Uiso 1 1 calc R . .
H23B H 0.7334 0.0070 0.9472 0.053 Uiso 1 1 calc R . .
C24 C 0.9123(3) -0.03537(16) 0.92558(10) 0.0478(7) Uani 1 1 d . . .
H24A H 0.9312 -0.0755 0.9571 0.057 Uiso 1 1 calc R . .
H24B H 0.8708 -0.0689 0.8937 0.057 Uiso 1 1 calc R . .
C25 C 1.0398(2) 0.00376(16) 0.91075(10) 0.0444(6) Uani 1 1 d . . .
H25A H 1.0963 -0.0426 0.8983 0.053 Uiso 1 1 calc R . .
H25B H 1.0867 0.0309 0.9440 0.053 Uiso 1 1 calc R . .
C26 C 1.0153(2) 0.07133(14) 0.86510(9) 0.0371(6) Uani 1 1 d . . .
H26A H 0.9762 0.0431 0.8307 0.044 Uiso 1 1 calc R . .
H26B H 1.0998 0.0974 0.8577 0.044 Uiso 1 1 calc R . .
C31 C 1.0268(2) 0.34210(14) 0.74602(8) 0.0291(5) Uani 1 1 d . . .
H31 H 0.9811 0.3907 0.7631 0.035 Uiso 1 1 calc R . .
C32 C 1.1505(2) 0.37709(16) 0.72374(9) 0.0393(6) Uani 1 1 d . . .
H32A H 1.2057 0.4063 0.7541 0.047 Uiso 1 1 calc R . .
H32B H 1.2014 0.3282 0.7109 0.047 Uiso 1 1 calc R . .
C33 C 1.1194(3) 0.44073(17) 0.67606(9) 0.0468(7) Uani 1 1 d . . .
H33A H 1.0780 0.4931 0.6898 0.056 Uiso 1 1 calc R . .
H33B H 1.2018 0.4584 0.6615 0.056 Uiso 1 1 calc R . .
C34 C 1.0280(3) 0.40034(17) 0.62998(9) 0.0528(7) Uani 1 1 d . . .
H34A H 1.0055 0.4435 0.6005 0.063 Uiso 1 1 calc R . .
H34B H 1.0726 0.3513 0.6138 0.063 Uiso 1 1 calc R . .
C35 C 0.9041(3) 0.36872(18) 0.65195(9) 0.0500(7) Uani 1 1 d . . .
H35A H 0.8466 0.3413 0.6216 0.060 Uiso 1 1 calc R . .
H35B H 0.8564 0.4185 0.6656 0.060 Uiso 1 1 calc R . .
C36 C 0.9344(2) 0.30374(16) 0.69874(8) 0.0417(6) Uani 1 1 d . . .
H36A H 0.9752 0.2517 0.6843 0.050 Uiso 1 1 calc R . .
H36B H 0.8516 0.2859 0.7130 0.050 Uiso 1 1 calc R . .
C41 C 1.2520(2) 0.25396(14) 0.91227(8) 0.0301(5) Uani 1 1 d . . .
H41 H 1.1833 0.2131 0.9226 0.036 Uiso 1 1 calc R . .
C42 C 1.3525(2) 0.20337(16) 0.88275(9) 0.0401(6) Uani 1 1 d . . .
H42A H 1.3070 0.1742 0.8499 0.048 Uiso 1 1 calc R . .
H42B H 1.4168 0.2442 0.8698 0.048 Uiso 1 1 calc R . .
C43 C 1.4250(2) 0.13609(17) 0.92025(9) 0.0446(6) Uani 1 1 d . . .
H43A H 1.4922 0.1075 0.9002 0.054 Uiso 1 1 calc R . .
H43B H 1.3624 0.0914 0.9299 0.054 Uiso 1 1 calc R . .
C44 C 1.4907(3) 0.17715(18) 0.97301(10) 0.0509(7) Uani 1 1 d . . .
H44A H 1.5322 0.1317 0.9976 0.061 Uiso 1 1 calc R . .
H44B H 1.5600 0.2175 0.9638 0.061 Uiso 1 1 calc R . .
C45 C 1.3901(2) 0.22576(17) 1.00256(9) 0.0455(7) Uani 1 1 d . . .
H45A H 1.4342 0.2538 1.0361 0.055 Uiso 1 1 calc R . .
H45B H 1.3247 0.1845 1.0143 0.055 Uiso 1 1 calc R . .
C46 C 1.3206(2) 0.29428(15) 0.96489(8) 0.0386(6) Uani 1 1 d . . .
H46A H 1.3854 0.3373 0.9549 0.046 Uiso 1 1 calc R . .
H46B H 1.2552 0.3247 0.9850 0.046 Uiso 1 1 calc R . .
H1N H 1.0923 0.5261 0.8000 0.174(19) Uiso 1 1 d RD . .
H2N H 1.0020 0.6385 0.9753 0.109(12) Uiso 1 1 d RD . .
H3N H 1.2807 0.4782 0.9198 0.092(10) Uiso 1 1 d RD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Li Li -0.0003 0.0001 '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
P4 As1 P1 104.70(2) . . ?
P4 As1 Li1 94.49(8) . . ?
P1 As1 Li1 130.01(9) . . ?
C11 P1 P2 99.97(7) . . ?
C11 P1 As1 108.50(7) . . ?
P2 P1 As1 106.30(3) . . ?
C21 P2 P1 98.09(7) . . ?
C21 P2 P3 103.29(7) . . ?
P1 P2 P3 107.86(3) . . ?
C31 P3 P4 100.79(7) . . ?
C31 P3 P2 100.85(7) . . ?
P4 P3 P2 106.66(3) . . ?
C41 P4 P3 99.01(7) . . ?
C41 P4 As1 107.25(6) . . ?
P3 P4 As1 106.82(3) . . ?
N2 Li1 N1 115.8(2) . . ?
N2 Li1 N3 107.69(19) . . ?
N1 Li1 N3 111.84(19) . . ?
N2 Li1 As1 120.33(17) . . ?
N1 Li1 As1 106.95(17) . . ?
N3 Li1 As1 91.63(15) . . ?
C2 N1 C1 110.3(3) . . ?
C2 N1 Li1 118.2(2) . . ?
C1 N1 Li1 115.5(2) . . ?
C2 N1 H1N 115.3 . . ?
C1 N1 H1N 97.9 . . ?
Li1 N1 H1N 97.3 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 N2 C4 110.9(2) . . ?
C3 N2 Li1 112.8(2) . . ?
C4 N2 Li1 113.7(2) . . ?
C3 N2 H2N 114.1 . . ?
C4 N2 H2N 106.8 . . ?
Li1 N2 H2N 98.0 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 N3 C5 110.1(2) . . ?
C6 N3 Li1 110.63(19) . . ?
C5 N3 Li1 120.8(2) . . ?
C6 N3 H3N 101.1 . . ?
C5 N3 H3N 114.1 . . ?
Li1 N3 H3N 97.8 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C11 C16 110.14(19) . . ?
C12 C11 P1 109.20(15) . . ?
C16 C11 P1 110.14(16) . . ?
C12 C11 H11 109.1 . . ?
C16 C11 H11 109.1 . . ?
P1 C11 H11 109.1 . . ?
C11 C12 C13 111.84(19) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 111.1(2) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.5(2) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.6(2) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 111.6(2) . . ?
C11 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C11 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C22 C21 C26 109.98(19) . . ?
C22 C21 P2 107.41(15) . . ?
C26 C21 P2 113.00(14) . . ?
C22 C21 H21 108.8 . . ?
C26 C21 H21 108.8 . . ?
P2 C21 H21 108.8 . . ?
C21 C22 C23 111.50(19) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 111.42(19) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 111.3(2) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.5(2) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C21 110.95(17) . . ?
C25 C26 H26A 109.4 . . ?
C21 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C21 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C36 C31 C32 110.00(17) . . ?
C36 C31 P3 111.26(15) . . ?
C32 C31 P3 108.95(15) . . ?
C36 C31 H31 108.9 . . ?
C32 C31 H31 108.9 . . ?
P3 C31 H31 108.9 . . ?
C33 C32 C31 112.5(2) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 110.9(2) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.44(19) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.4(2) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C31 111.4(2) . . ?
C35 C36 H36A 109.3 . . ?
C31 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C31 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C46 C41 C42 109.18(18) . . ?
C46 C41 P4 109.86(15) . . ?
C42 C41 P4 111.32(14) . . ?
C46 C41 H41 108.8 . . ?
C42 C41 H41 108.8 . . ?
P4 C41 H41 108.8 . . ?
C43 C42 C41 112.24(17) . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C42 C43 C44 111.2(2) . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 C43 110.1(2) . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C46 110.94(19) . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C41 111.25(19) . . ?
C45 C46 H46A 109.4 . . ?
C41 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C41 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
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 P4 2.3083(6) . ?
As1 P1 2.3107(7) . ?
As1 Li1 2.784(4) . ?
P1 C11 1.881(2) . ?
P1 P2 2.1825(8) . ?
P2 C21 1.874(2) . ?
P2 P3 2.2069(8) . ?
P3 C31 1.873(2) . ?
P3 P4 2.1867(8) . ?
P4 C41 1.884(2) . ?
Li1 N2 2.076(4) . ?
Li1 N1 2.103(4) . ?
Li1 N3 2.103(5) . ?
N1 C2 1.424(4) . ?
N1 C1 1.445(3) . ?
N1 H1N 1.0224 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C3 1.465(3) . ?
N2 C4 1.469(4) . ?
N2 H2N 0.9856 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N3 C6 1.464(3) . ?
N3 C5 1.456(3) . ?
N3 H3N 1.0845 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C12 1.527(3) . ?
C11 C16 1.529(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.532(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.513(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C22 1.529(3) . ?
C21 C26 1.526(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.527(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.519(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.527(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C36 1.530(3) . ?
C31 C32 1.532(3) . ?
C31 H31 1.0000 . ?
C32 C33 1.529(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.517(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.513(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.526(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C46 1.526(3) . ?
C41 C42 1.534(3) . ?
C41 H41 1.0000 . ?
C42 C43 1.525(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.523(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.519(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.528(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P4 As1 P1 C11 -98.79(7) . . . . ?
Li1 As1 P1 C11 10.23(13) . . . . ?
P4 As1 P1 P2 7.95(3) . . . . ?
Li1 As1 P1 P2 116.96(10) . . . . ?
C11 P1 P2 C21 -162.96(10) . . . . ?
As1 P1 P2 C21 84.27(7) . . . . ?
C11 P1 P2 P3 90.20(8) . . . . ?
As1 P1 P2 P3 -22.57(4) . . . . ?
C21 P2 P3 C31 -178.89(10) . . . . ?
P1 P2 P3 C31 -75.72(7) . . . . ?
C21 P2 P3 P4 -74.04(7) . . . . ?
P1 P2 P3 P4 29.13(4) . . . . ?
C31 P3 P4 C41 -167.20(9) . . . . ?
P2 P3 P4 C41 87.90(7) . . . . ?
C31 P3 P4 As1 81.60(7) . . . . ?
P2 P3 P4 As1 -23.30(4) . . . . ?
P1 As1 P4 C41 -95.92(8) . . . . ?
Li1 As1 P4 C41 130.66(11) . . . . ?
P1 As1 P4 P3 9.45(3) . . . . ?
Li1 As1 P4 P3 -123.97(8) . . . . ?
P4 As1 Li1 N2 -167.00(19) . . . . ?
P1 As1 Li1 N2 79.5(2) . . . . ?
P4 As1 Li1 N1 58.07(16) . . . . ?
P1 As1 Li1 N1 -55.4(2) . . . . ?
P4 As1 Li1 N3 -55.37(12) . . . . ?
P1 As1 Li1 N3 -168.83(7) . . . . ?
N2 Li1 N1 C2 72.9(4) . . . . ?
N3 Li1 N1 C2 -51.0(4) . . . . ?
As1 Li1 N1 C2 -149.9(3) . . . . ?
N2 Li1 N1 C1 -60.9(3) . . . . ?
N3 Li1 N1 C1 175.2(2) . . . . ?
As1 Li1 N1 C1 76.3(2) . . . . ?
N1 Li1 N2 C3 46.6(3) . . . . ?
N3 Li1 N2 C3 172.7(2) . . . . ?
As1 Li1 N2 C3 -84.6(2) . . . . ?
N1 Li1 N2 C4 -80.7(3) . . . . ?
N3 Li1 N2 C4 45.3(3) . . . . ?
As1 Li1 N2 C4 148.1(2) . . . . ?
N2 Li1 N3 C6 50.4(3) . . . . ?
N1 Li1 N3 C6 178.8(2) . . . . ?
As1 Li1 N3 C6 -72.2(2) . . . . ?
N2 Li1 N3 C5 -80.3(3) . . . . ?
N1 Li1 N3 C5 48.0(3) . . . . ?
As1 Li1 N3 C5 157.02(19) . . . . ?
P2 P1 C11 C12 -175.94(14) . . . . ?
As1 P1 C11 C12 -64.89(16) . . . . ?
P2 P1 C11 C16 62.99(16) . . . . ?
As1 P1 C11 C16 174.04(14) . . . . ?
C16 C11 C12 C13 -54.7(3) . . . . ?
P1 C11 C12 C13 -175.76(17) . . . . ?
C11 C12 C13 C14 56.1(3) . . . . ?
C12 C13 C14 C15 -56.1(3) . . . . ?
C13 C14 C15 C16 56.4(3) . . . . ?
C12 C11 C16 C15 54.5(3) . . . . ?
P1 C11 C16 C15 175.01(17) . . . . ?
C14 C15 C16 C11 -56.1(3) . . . . ?
P1 P2 C21 C22 78.52(15) . . . . ?
P3 P2 C21 C22 -170.88(13) . . . . ?
P1 P2 C21 C26 -160.00(15) . . . . ?
P3 P2 C21 C26 -49.40(17) . . . . ?
C26 C21 C22 C23 56.5(2) . . . . ?
P2 C21 C22 C23 179.87(16) . . . . ?
C21 C22 C23 C24 -55.5(3) . . . . ?
C22 C23 C24 C25 54.2(3) . . . . ?
C23 C24 C25 C26 -54.8(3) . . . . ?
C24 C25 C26 C21 56.5(3) . . . . ?
C22 C21 C26 C25 -56.8(2) . . . . ?
P2 C21 C26 C25 -176.82(17) . . . . ?
P4 P3 C31 C36 -169.35(14) . . . . ?
P2 P3 C31 C36 -59.85(16) . . . . ?
P4 P3 C31 C32 69.22(15) . . . . ?
P2 P3 C31 C32 178.71(14) . . . . ?
C36 C31 C32 C33 53.8(3) . . . . ?
P3 C31 C32 C33 176.00(16) . . . . ?
C31 C32 C33 C34 -55.3(3) . . . . ?
C32 C33 C34 C35 56.3(3) . . . . ?
C33 C34 C35 C36 -57.6(3) . . . . ?
C34 C35 C36 C31 57.1(3) . . . . ?
C32 C31 C36 C35 -54.2(3) . . . . ?
P3 C31 C36 C35 -175.03(17) . . . . ?
P3 P4 C41 C46 -176.31(14) . . . . ?
As1 P4 C41 C46 -65.46(15) . . . . ?
P3 P4 C41 C42 62.63(16) . . . . ?
As1 P4 C41 C42 173.48(14) . . . . ?
C46 C41 C42 C43 55.3(3) . . . . ?
P4 C41 C42 C43 176.73(17) . . . . ?
C41 C42 C43 C44 -55.7(3) . . . . ?
C42 C43 C44 C45 55.8(3) . . . . ?
C43 C44 C45 C46 -57.3(3) . . . . ?
C44 C45 C46 C41 58.6(3) . . . . ?
C42 C41 C46 C45 -56.4(2) . . . . ?
P4 C41 C46 C45 -178.73(16) . . . . ?
