#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/96/2209603.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209603
loop_
_publ_author_name
'Copsey, May C.'
'Chivers, Tristram'
_publ_section_title
;
 A monomeric N,N'-dilithiobis(amido)organophosphane
;
_journal_coeditor_code           LH2099
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1560
_journal_page_last               m1561
_journal_paper_doi               10.1107/S1600536806021945
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Li2 (C30 H39 N2 P) (C4 H10 O)2]'
_chemical_formula_moiety         'C38 H59 Li2 N2 O2 P'
_chemical_formula_sum            'C38 H59 Li2 N2 O2 P'
_chemical_formula_weight         620.72
_chemical_name_systematic
;
[μ₂-bis(2,6-diisopropylphenylamido)phenylphosphine]bis(diethyl
ether)dilithium(I)
;
_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                 109.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.679(3)
_cell_length_b                   15.381(3)
_cell_length_c                   16.734(3)
_cell_measurement_reflns_used    12831
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.99
_cell_volume                     3797.4(14)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12831
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+1.8002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                4532
_reflns_number_total             6675
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2099.cif
_cod_data_source_block           I
_cod_original_cell_volume        3797.7(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209603
_cod_database_fobs_code          2209603
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
P P1 0.03298(4) 0.80431(4) 0.22404(4) 0.02553(15) Uani d . 1
N N1 0.01341(11) 0.82305(11) 0.31760(11) 0.0264(4) Uani d . 1
N N2 0.14675(11) 0.79731(11) 0.27670(11) 0.0266(4) Uani d . 1
Li Li1 0.1015(3) 0.7215(3) 0.3573(3) 0.0402(10) Uani d . 1
Li Li2 0.1292(3) 0.8920(3) 0.3534(3) 0.0376(9) Uani d . 1
O O1 0.14337(13) 0.62594(12) 0.43661(12) 0.0542(5) Uani d . 1
O O2 0.18063(10) 0.99967(10) 0.40196(10) 0.0381(4) Uani d . 1
C C1 0.00154(14) 0.68722(14) 0.20333(13) 0.0290(5) Uani d . 1
C C2 0.05962(17) 0.62614(15) 0.18734(17) 0.0424(6) Uani d . 1
H H2 0.1195 0.6431 0.1922 0.051 Uiso calc R 1
C C3 0.03185(19) 0.54082(16) 0.16433(19) 0.0532(7) Uani d . 1
H H3 0.0725 0.5003 0.1537 0.064 Uiso calc R 1
C C4 -0.05454(19) 0.51568(17) 0.15718(18) 0.0506(7) Uani d . 1
H H4 -0.0736 0.4575 0.1420 0.061 Uiso calc R 1
C C5 -0.11351(17) 0.57495(16) 0.17199(16) 0.0437(6) Uani d . 1
H H5 -0.1733 0.5576 0.1669 0.052 Uiso calc R 1
C C6 -0.08586(15) 0.65972(15) 0.19422(14) 0.0338(5) Uani d . 1
H H6 -0.1275 0.7000 0.2035 0.041 Uiso calc R 1
C C10 -0.07580(14) 0.85140(13) 0.30858(14) 0.0277(5) Uani d . 1
C C11 -0.11298(15) 0.92948(14) 0.26572(14) 0.0303(5) Uani d . 1
C C12 -0.20357(16) 0.94950(15) 0.25223(15) 0.0377(6) Uani d . 1
H H12 -0.2288 1.0007 0.2216 0.045 Uiso calc R 1
C C13 -0.25747(16) 0.89716(16) 0.28206(16) 0.0418(6) Uani d . 1
H H13 -0.3196 0.9108 0.2702 0.050 Uiso calc R 1
C C14 -0.22017(16) 0.82485(15) 0.32925(16) 0.0392(6) Uani d . 1
H H14 -0.2563 0.7906 0.3527 0.047 Uiso calc R 1
C C15 -0.13090(15) 0.80061(14) 0.34352(14) 0.0306(5) Uani d . 1
C C16 -0.05672(16) 0.99534(14) 0.23721(15) 0.0349(5) Uani d . 1
H H16 0.0053 0.9701 0.2504 0.042 Uiso calc R 1
C C17 -0.09373(19) 1.01290(18) 0.14158(17) 0.0507(7) Uani d . 1
H H17A -0.0967 0.9582 0.1107 0.076 Uiso calc R 1
H H17B -0.0536 1.0537 0.1265 0.076 Uiso calc R 1
H H17C -0.1546 1.0381 0.1263 0.076 Uiso calc R 1
C C18 -0.04643(19) 1.08033(16) 0.28713(19) 0.0524(7) Uani d . 1
H H18A -0.1061 1.1071 0.2755 0.079 Uiso calc R 1
H H18B -0.0071 1.1202 0.2698 0.079 Uiso calc R 1
H H18C -0.0194 1.0682 0.3480 0.079 Uiso calc R 1
C C19 -0.09255(16) 0.72198(14) 0.39858(16) 0.0372(6) Uani d . 1
H H19 -0.0395 0.7009 0.3837 0.045 Uiso calc R 1
C C20 -0.1591(2) 0.64634(16) 0.3848(2) 0.0560(8) Uani d . 1
H H20A -0.1277 0.5956 0.4170 0.084 Uiso calc R 1
H H20B -0.1831 0.6319 0.3243 0.084 Uiso calc R 1
H H20C -0.2090 0.6630 0.4044 0.084 Uiso calc R 1
C C21 -0.0573(2) 0.74822(17) 0.49238(17) 0.0531(7) Uani d . 1
H H21A -0.1083 0.7666 0.5098 0.080 Uiso calc R 1
H H21B -0.0143 0.7964 0.5005 0.080 Uiso calc R 1
H H21C -0.0269 0.6985 0.5269 0.080 Uiso calc R 1
C C22 0.22019(14) 0.79465(13) 0.24669(14) 0.0266(5) Uani d . 1
C C23 0.21622(14) 0.80162(13) 0.16039(14) 0.0277(5) Uani d . 1
C C24 0.29724(15) 0.80147(14) 0.14248(15) 0.0335(5) Uani d . 1
H H24 0.2941 0.8078 0.0851 0.040 Uiso calc R 1
C C25 0.38088(16) 0.79259(15) 0.20379(15) 0.0385(6) Uani d . 1
H H25 0.4344 0.7923 0.1893 0.046 Uiso calc R 1
C C26 0.38510(15) 0.78414(15) 0.28694(15) 0.0380(6) Uani d . 1
H H26 0.4426 0.7773 0.3299 0.046 Uiso calc R 1
C C27 0.30780(15) 0.78525(14) 0.31010(14) 0.0317(5) Uani d . 1
C C28 0.12850(14) 0.81354(14) 0.08626(13) 0.0296(5) Uani d . 1
H H28 0.0793 0.7848 0.1022 0.036 Uiso calc R 1
C C29 0.10389(17) 0.90954(15) 0.07162(16) 0.0412(6) Uani d . 1
H H29A 0.0991 0.9349 0.1237 0.062 Uiso calc R 1
H H29B 0.0457 0.9154 0.0255 0.062 Uiso calc R 1
H H29C 0.1510 0.9400 0.0563 0.062 Uiso calc R 1
C C30 0.12924(17) 0.77121(17) 0.00349(15) 0.0444(6) Uani d . 1
H H30A 0.1711 0.8029 -0.0181 0.067 Uiso calc R 1
H H30B 0.0681 0.7732 -0.0387 0.067 Uiso calc R 1
H H30C 0.1489 0.7106 0.0144 0.067 Uiso calc R 1
C C31 0.32141(16) 0.77539(17) 0.40392(15) 0.0396(6) Uani d . 1
H H31 0.2605 0.7806 0.4104 0.047 Uiso calc R 1
C C32 0.35901(18) 0.68596(17) 0.43731(17) 0.0503(7) Uani d . 1
H H32A 0.3154 0.6411 0.4077 0.075 Uiso calc R 1
H H32B 0.3694 0.6828 0.4984 0.075 Uiso calc R 1
H H32C 0.4164 0.6766 0.4273 0.075 Uiso calc R 1
C C33 0.38110(19) 0.84697(18) 0.45728(17) 0.0527(7) Uani d . 1
H H33A 0.4413 0.8442 0.4518 0.079 Uiso calc R 1
H H33B 0.3867 0.8391 0.5170 0.079 Uiso calc R 1
H H33C 0.3537 0.9037 0.4374 0.079 Uiso calc R 1
C C34 0.1355(2) 0.5368(2) 0.4009(2) 0.0671(9) Uani d . 1
H H34A 0.1439 0.5389 0.3449 0.080 Uiso calc R 1
H H34B 0.1838 0.4997 0.4390 0.080 Uiso calc R 1
C C35 0.0465(2) 0.4984(2) 0.3910(2) 0.0787(10) Uani d . 1
H H35A 0.0393 0.4935 0.4467 0.118 Uiso calc R 1
H H35B 0.0425 0.4405 0.3655 0.118 Uiso calc R 1
H H35C -0.0015 0.5356 0.3541 0.118 Uiso calc R 1
C C36 0.1703(2) 0.6252(2) 0.52730(19) 0.0634(8) Uani d . 1
H H36A 0.2238 0.5870 0.5510 0.076 Uiso calc R 1
H H36B 0.1205 0.6015 0.5447 0.076 Uiso calc R 1
C C37 0.1928(2) 0.7146(2) 0.5615(2) 0.0735(9) Uani d . 1
H H37A 0.2436 0.7371 0.5459 0.110 Uiso calc R 1
H H37B 0.2099 0.7134 0.6235 0.110 Uiso calc R 1
H H37C 0.1399 0.7524 0.5376 0.110 Uiso calc R 1
C C38 0.22324(19) 1.06189(16) 0.36288(18) 0.0501(7) Uani d . 1
H H38A 0.2891 1.0646 0.3949 0.060 Uiso calc R 1
H H38B 0.1971 1.1204 0.3636 0.060 Uiso calc R 1
C C39 0.2078(2) 1.03446(19) 0.27322(18) 0.0585(8) Uani d . 1
H H39A 0.2345 0.9769 0.2730 0.088 Uiso calc R 1
H H39B 0.2362 1.0765 0.2461 0.088 Uiso calc R 1
H H39C 0.1425 1.0320 0.2419 0.088 Uiso calc R 1
C C40 0.1824(2) 1.02817(17) 0.48366(17) 0.0531(7) Uani d . 1
H H40A 0.1527 1.0857 0.4788 0.064 Uiso calc R 1
H H40B 0.2459 1.0341 0.5221 0.064 Uiso calc R 1
C C41 0.1340(2) 0.9638(2) 0.5192(2) 0.0736(10) Uani d . 1
H H41A 0.0724 0.9553 0.4791 0.110 Uiso calc R 1
H H41B 0.1311 0.9853 0.5733 0.110 Uiso calc R 1
H H41C 0.1666 0.9083 0.5284 0.110 Uiso calc R 1
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'
P P 0.1023 0.0942 '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_publ_flag
N2 P1 N1 91.02(9) y
N2 P1 C1 101.50(9) y
N1 P1 C1 102.32(9) y
C10 N1 P1 115.26(14) ?
C10 N1 Li2 128.72(17) ?
P1 N1 Li2 86.47(13) ?
C10 N1 Li1 143.24(17) ?
P1 N1 Li1 81.88(13) ?
Li2 N1 Li1 82.15(17) ?
C22 N2 P1 131.17(15) ?
C22 N2 Li2 123.56(17) ?
P1 N2 Li2 86.50(13) ?
C22 N2 Li1 135.75(17) ?
P1 N2 Li1 81.03(13) ?
Li2 N2 Li1 80.94(17) ?
O1 Li1 N1 146.9(2) y
O1 Li1 N2 139.2(2) y
N1 Li1 N2 72.64(14) y
O2 Li2 N1 142.9(2) y
O2 Li2 N2 140.4(2) y
N1 Li2 N2 74.57(15) ?
C36 O1 C34 112.0(2) ?
C36 O1 Li1 129.9(2) ?
C34 O1 Li1 117.5(2) ?
C40 O2 C38 111.61(18) ?
C40 O2 Li2 123.05(18) ?
C38 O2 Li2 125.34(18) ?
C6 C1 C2 117.1(2) ?
C6 C1 P1 120.09(16) ?
C2 C1 P1 122.41(16) ?
C3 C2 C1 121.5(2) ?
C3 C2 H2 119.2 ?
C1 C2 H2 119.2 ?
C4 C3 C2 119.7(2) ?
C4 C3 H3 120.2 ?
C2 C3 H3 120.2 ?
C3 C4 C5 120.0(2) ?
C3 C4 H4 120.0 ?
C5 C4 H4 120.0 ?
C4 C5 C6 120.2(2) ?
C4 C5 H5 119.9 ?
C6 C5 H5 119.9 ?
C5 C6 C1 121.5(2) ?
C5 C6 H6 119.2 ?
C1 C6 H6 119.2 ?
C11 C10 N1 122.26(18) ?
C11 C10 C15 117.89(19) ?
N1 C10 C15 119.85(19) ?
C12 C11 C10 119.4(2) ?
C12 C11 C16 117.9(2) ?
C10 C11 C16 122.62(19) ?
C13 C12 C11 121.9(2) ?
C13 C12 H12 119.1 ?
C11 C12 H12 119.1 ?
C14 C13 C12 119.1(2) ?
C14 C13 H13 120.4 ?
C12 C13 H13 120.4 ?
C13 C14 C15 121.6(2) ?
C13 C14 H14 119.2 ?
C15 C14 H14 119.2 ?
C14 C15 C10 119.8(2) ?
C14 C15 C19 119.22(19) ?
C10 C15 C19 120.97(19) ?
C11 C16 C18 111.27(18) ?
C11 C16 C17 113.0(2) ?
C18 C16 C17 110.7(2) ?
C11 C16 H16 107.2 ?
C18 C16 H16 107.2 ?
C17 C16 H16 107.2 ?
C16 C17 H17A 109.5 ?
C16 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C16 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C16 C18 H18A 109.5 ?
C16 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C16 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C15 C19 C20 114.0(2) ?
C15 C19 C21 110.12(19) ?
C20 C19 C21 110.3(2) ?
C15 C19 H19 107.4 ?
C20 C19 H19 107.4 ?
C21 C19 H19 107.4 ?
C19 C20 H20A 109.5 ?
C19 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C19 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
C19 C21 H21A 109.5 ?
C19 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C19 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
N2 C22 C23 126.8(2) ?
N2 C22 C27 115.81(18) ?
C23 C22 C27 117.38(18) ?
C24 C23 C22 118.9(2) ?
C24 C23 C28 117.49(19) ?
C22 C23 C28 123.51(18) ?
C25 C24 C23 123.2(2) ?
C25 C24 H24 118.4 ?
C23 C24 H24 118.4 ?
C24 C25 C26 118.2(2) ?
C24 C25 H25 120.9 ?
C26 C25 H25 120.9 ?
C25 C26 C27 122.1(2) ?
C25 C26 H26 118.9 ?
C27 C26 H26 118.9 ?
C26 C27 C22 120.2(2) ?
C26 C27 C31 117.1(2) ?
C22 C27 C31 122.72(18) ?
C23 C28 C29 110.98(18) ?
C23 C28 C30 113.86(18) ?
C29 C28 C30 110.17(19) ?
C23 C28 H28 107.2 ?
C29 C28 H28 107.2 ?
C30 C28 H28 107.2 ?
C28 C29 H29A 109.5 ?
C28 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C28 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
C28 C30 H30A 109.5 ?
C28 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C28 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
C27 C31 C33 112.2(2) ?
C27 C31 C32 111.7(2) ?
C33 C31 C32 110.6(2) ?
C27 C31 H31 107.3 ?
C33 C31 H31 107.3 ?
C32 C31 H31 107.3 ?
C31 C32 H32A 109.5 ?
C31 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
C31 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
C31 C33 H33A 109.5 ?
C31 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
C31 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
C35 C34 O1 111.3(2) ?
C35 C34 H34A 109.4 ?
O1 C34 H34A 109.4 ?
C35 C34 H34B 109.4 ?
O1 C34 H34B 109.4 ?
H34A C34 H34B 108.0 ?
C34 C35 H35A 109.5 ?
C34 C35 H35B 109.5 ?
H35A C35 H35B 109.5 ?
C34 C35 H35C 109.5 ?
H35A C35 H35C 109.5 ?
H35B C35 H35C 109.5 ?
O1 C36 C37 110.3(2) ?
O1 C36 H36A 109.6 ?
C37 C36 H36A 109.6 ?
O1 C36 H36B 109.6 ?
C37 C36 H36B 109.6 ?
H36A C36 H36B 108.1 ?
C36 C37 H37A 109.5 ?
C36 C37 H37B 109.5 ?
H37A C37 H37B 109.5 ?
C36 C37 H37C 109.5 ?
H37A C37 H37C 109.5 ?
H37B C37 H37C 109.5 ?
O2 C38 C39 108.9(2) ?
O2 C38 H38A 109.9 ?
C39 C38 H38A 109.9 ?
O2 C38 H38B 109.9 ?
C39 C38 H38B 109.9 ?
H38A C38 H38B 108.3 ?
C38 C39 H39A 109.5 ?
C38 C39 H39B 109.5 ?
H39A C39 H39B 109.5 ?
C38 C39 H39C 109.5 ?
H39A C39 H39C 109.5 ?
H39B C39 H39C 109.5 ?
O2 C40 C41 109.3(2) ?
O2 C40 H40A 109.8 ?
C41 C40 H40A 109.8 ?
O2 C40 H40B 109.8 ?
C41 C40 H40B 109.8 ?
H40A C40 H40B 108.3 ?
C40 C41 H41A 109.5 ?
C40 C41 H41B 109.5 ?
H41A C41 H41B 109.5 ?
C40 C41 H41C 109.5 ?
H41A C41 H41C 109.5 ?
H41B C41 H41C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N2 1.7049(18) y
P1 N1 1.7185(17) y
P1 C1 1.868(2) ?
N1 C10 1.424(3) ?
N1 Li2 2.011(4) y
N1 Li1 2.042(4) y
N2 C22 1.404(2) ?
N2 Li2 2.021(4) y
N2 Li1 2.081(4) y
Li1 O1 1.939(4) ?
Li2 O2 1.900(4) ?
O1 C36 1.431(3) ?
O1 C34 1.484(3) ?
O2 C40 1.427(3) ?
O2 C38 1.444(3) ?
C1 C6 1.392(3) ?
C1 C2 1.396(3) ?
C2 C3 1.395(3) ?
C2 H2 0.9500 ?
C3 C4 1.374(4) ?
C3 H3 0.9500 ?
C4 C5 1.379(3) ?
C4 H4 0.9500 ?
C5 C6 1.385(3) ?
C5 H5 0.9500 ?
C6 H6 0.9500 ?
C10 C11 1.419(3) ?
C10 C15 1.429(3) ?
C11 C12 1.395(3) ?
C11 C16 1.522(3) ?
C12 C13 1.377(3) ?
C12 H12 0.9500 ?
C13 C14 1.375(3) ?
C13 H13 0.9500 ?
C14 C15 1.389(3) ?
C14 H14 0.9500 ?
C15 C19 1.516(3) ?
C16 C18 1.530(3) ?
C16 C17 1.530(3) ?
C16 H16 1.0000 ?
C17 H17A 0.9800 ?
C17 H17B 0.9800 ?
C17 H17C 0.9800 ?
C18 H18A 0.9800 ?
C18 H18B 0.9800 ?
C18 H18C 0.9800 ?
C19 C20 1.527(3) ?
C19 C21 1.531(4) ?
C19 H19 1.0000 ?
C20 H20A 0.9800 ?
C20 H20B 0.9800 ?
C20 H20C 0.9800 ?
C21 H21A 0.9800 ?
C21 H21B 0.9800 ?
C21 H21C 0.9800 ?
C22 C23 1.428(3) ?
C22 C27 1.431(3) ?
C23 C24 1.400(3) ?
C23 C28 1.520(3) ?
C24 C25 1.371(3) ?
C24 H24 0.9500 ?
C25 C26 1.377(3) ?
C25 H25 0.9500 ?
C26 C27 1.392(3) ?
C26 H26 0.9500 ?
C27 C31 1.519(3) ?
C28 C29 1.525(3) ?
C28 C30 1.534(3) ?
C28 H28 1.0000 ?
C29 H29A 0.9800 ?
C29 H29B 0.9800 ?
C29 H29C 0.9800 ?
C30 H30A 0.9800 ?
C30 H30B 0.9800 ?
C30 H30C 0.9800 ?
C31 C33 1.523(4) ?
C31 C32 1.526(3) ?
C31 H31 1.0000 ?
C32 H32A 0.9800 ?
C32 H32B 0.9800 ?
C32 H32C 0.9800 ?
C33 H33A 0.9800 ?
C33 H33B 0.9800 ?
C33 H33C 0.9800 ?
C34 C35 1.471(4) ?
C34 H34A 0.9900 ?
C34 H34B 0.9900 ?
C35 H35A 0.9800 ?
C35 H35B 0.9800 ?
C35 H35C 0.9800 ?
C36 C37 1.486(4) ?
C36 H36A 0.9900 ?
C36 H36B 0.9900 ?
C37 H37A 0.9800 ?
C37 H37B 0.9800 ?
C37 H37C 0.9800 ?
C38 C39 1.497(4) ?
C38 H38A 0.9900 ?
C38 H38B 0.9900 ?
C39 H39A 0.9800 ?
C39 H39B 0.9800 ?
C39 H39C 0.9800 ?
C40 C41 1.488(4) ?
C40 H40A 0.9900 ?
C40 H40B 0.9900 ?
C41 H41A 0.9800 ?
C41 H41B 0.9800 ?
C41 H41C 0.9800 ?
