#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:24:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180077 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/23/7052390.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_7052390
loop_
_publ_author_name
'Matthieu Demange'
'Leila Boubekeur'
'Audrey Auffrant'
'Nicolas Mézailles'
'Louis Ricard'
'Xavier Le Goff'
'Pascal Le Floch'
_publ_section_title
;
 A new and convenient approach towards bis(iminophosphoranyl)methane
 ligands and their dicationic, cationic, anionic and dianionic
 derivatives
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1745
_journal_paper_doi               10.1039/b610049j
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C41 H41 Li N2 O P2'
_chemical_formula_weight         646.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.3490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7990(10)
_cell_length_b                   10.9450(10)
_cell_length_c                   20.5520(10)
_cell_measurement_reflns_used    8911
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     3516.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16600
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9690
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         10259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0463
_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)+(0.0639P)²+0.2055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                6982
_reflns_number_total             10259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610049j.txt
_cod_data_source_block           panilli
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P21/c '
_cod_database_code               7052390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
P1 P 0.78370(2) 0.10599(4) 0.347330(17) 0.02153(10) Uani 1 1 d . . .
P2 P 0.71085(2) 0.20288(4) 0.210690(17) 0.02233(10) Uani 1 1 d . . .
O1 O 0.93852(8) -0.05083(13) 0.21363(6) 0.0451(3) Uani 1 1 d . . .
N1 N 0.81469(8) -0.02356(12) 0.32304(6) 0.0247(3) Uani 1 1 d . . .
N2 N 0.72592(8) 0.07712(12) 0.17467(6) 0.0256(3) Uani 1 1 d . . .
C1 C 0.77948(10) 0.20916(15) 0.28379(7) 0.0236(3) Uani 1 1 d . . .
H1 H 0.8075(11) 0.2791(17) 0.2938(8) 0.028 Uiso 1 1 d . . .
C2 C 0.85870(9) 0.17441(14) 0.41253(7) 0.0239(3) Uani 1 1 d . . .
C3 C 0.93458(10) 0.11300(15) 0.43421(7) 0.0279(3) Uani 1 1 d . . .
H3 H 0.9451 0.0358 0.4159 0.034 Uiso 1 1 calc R . .
C4 C 0.99511(11) 0.16361(17) 0.48244(8) 0.0350(4) Uani 1 1 d . . .
H4 H 1.0471 0.1213 0.4965 0.042 Uiso 1 1 calc R . .
C5 C 0.98012(11) 0.27502(18) 0.51007(8) 0.0385(4) Uani 1 1 d . . .
H5 H 1.0209 0.3085 0.5439 0.046 Uiso 1 1 calc R . .
C6 C 0.90552(12) 0.33742(17) 0.48834(8) 0.0391(4) Uani 1 1 d . . .
H6 H 0.8954 0.4146 0.5069 0.047 Uiso 1 1 calc R . .
C7 C 0.84528(11) 0.28842(15) 0.43962(8) 0.0319(4) Uani 1 1 d . . .
H7 H 0.7945 0.3327 0.4246 0.038 Uiso 1 1 calc R . .
C8 C 0.68290(9) 0.08621(14) 0.37938(7) 0.0226(3) Uani 1 1 d . . .
C9 C 0.66346(11) 0.13704(16) 0.43752(7) 0.0306(4) Uani 1 1 d . . .
H9 H 0.7052 0.1842 0.4645 0.037 Uiso 1 1 calc R . .
C10 C 0.58347(11) 0.11918(17) 0.45615(8) 0.0375(4) Uani 1 1 d . . .
H10 H 0.5705 0.1553 0.4955 0.045 Uiso 1 1 calc R . .
C11 C 0.52274(11) 0.04955(17) 0.41809(8) 0.0354(4) Uani 1 1 d . . .
H11 H 0.4680 0.0380 0.4310 0.043 Uiso 1 1 calc R . .
C12 C 0.54184(11) -0.00350(16) 0.36093(8) 0.0331(4) Uani 1 1 d . . .
H12 H 0.5004 -0.0525 0.3348 0.040 Uiso 1 1 calc R . .
C13 C 0.62136(10) 0.01467(15) 0.34174(7) 0.0271(3) Uani 1 1 d . . .
H13 H 0.6341 -0.0221 0.3024 0.033 Uiso 1 1 calc R . .
C14 C 0.59925(10) 0.22234(15) 0.22267(7) 0.0255(3) Uani 1 1 d . . .
C15 C 0.58037(10) 0.29258(15) 0.27530(7) 0.0292(3) Uani 1 1 d . . .
H15 H 0.6251 0.3338 0.3026 0.035 Uiso 1 1 calc R . .
C16 C 0.49666(11) 0.30284(17) 0.28810(8) 0.0345(4) Uani 1 1 d . . .
H16 H 0.4845 0.3509 0.3241 0.041 Uiso 1 1 calc R . .
C17 C 0.43127(11) 0.24353(18) 0.24881(8) 0.0367(4) Uani 1 1 d . . .
H17 H 0.3741 0.2504 0.2578 0.044 Uiso 1 1 calc R . .
C18 C 0.44903(11) 0.17412(18) 0.19642(9) 0.0387(4) Uani 1 1 d . . .
H18 H 0.4039 0.1338 0.1691 0.046 Uiso 1 1 calc R . .
C19 C 0.53256(10) 0.16283(16) 0.18337(8) 0.0323(4) Uani 1 1 d . . .
H19 H 0.5442 0.1142 0.1474 0.039 Uiso 1 1 calc R . .
C20 C 0.73701(10) 0.33888(15) 0.16631(7) 0.0250(3) Uani 1 1 d . . .
C21 C 0.70028(11) 0.45231(15) 0.17360(8) 0.0325(4) Uani 1 1 d . . .
H21 H 0.6585 0.4610 0.2022 0.039 Uiso 1 1 calc R . .
C22 C 0.72412(13) 0.55306(17) 0.13955(9) 0.0407(4) Uani 1 1 d . . .
H22 H 0.6990 0.6305 0.1452 0.049 Uiso 1 1 calc R . .
C23 C 0.78429(13) 0.54099(18) 0.09748(8) 0.0421(5) Uani 1 1 d . . .
H23 H 0.8000 0.6098 0.0737 0.051 Uiso 1 1 calc R . .
C24 C 0.82162(13) 0.42886(18) 0.09009(8) 0.0408(4) Uani 1 1 d . . .
H24 H 0.8634 0.4207 0.0614 0.049 Uiso 1 1 calc R . .
C25 C 0.79845(11) 0.32849(16) 0.12424(8) 0.0327(4) Uani 1 1 d . . .
H25 H 0.8246 0.2516 0.1190 0.039 Uiso 1 1 calc R . .
C26 C 0.80555(9) -0.13681(14) 0.35297(7) 0.0250(3) Uani 1 1 d . . .
C27 C 0.81139(11) -0.24225(16) 0.31559(8) 0.0337(4) Uani 1 1 d . . .
H27 H 0.8228 -0.2345 0.2716 0.040 Uiso 1 1 calc R . .
C28 C 0.80107(12) -0.35741(17) 0.34074(10) 0.0420(4) Uani 1 1 d . . .
H28 H 0.8054 -0.4273 0.3140 0.050 Uiso 1 1 calc R . .
C29 C 0.78445(12) -0.37167(17) 0.40448(9) 0.0405(4) Uani 1 1 d . . .
H29 H 0.7766 -0.4508 0.4217 0.049 Uiso 1 1 calc R . .
C30 C 0.77947(11) -0.26953(16) 0.44252(8) 0.0341(4) Uani 1 1 d . . .
H30 H 0.7681 -0.2786 0.4864 0.041 Uiso 1 1 calc R . .
C31 C 0.79061(10) -0.15370(15) 0.41829(7) 0.0286(3) Uani 1 1 d . . .
H31 H 0.7882 -0.0847 0.4460 0.034 Uiso 1 1 calc R . .
C32 C 0.68246(10) 0.03044(15) 0.11530(7) 0.0252(3) Uani 1 1 d . . .
C33 C 0.65773(11) 0.09959(16) 0.05851(7) 0.0332(4) Uani 1 1 d . . .
H33 H 0.6681 0.1851 0.0593 0.040 Uiso 1 1 calc R . .
C34 C 0.61814(12) 0.04482(18) 0.00084(8) 0.0383(4) Uani 1 1 d . . .
H34 H 0.6019 0.0935 -0.0372 0.046 Uiso 1 1 calc R . .
C35 C 0.60219(12) -0.07831(19) -0.00188(8) 0.0406(4) Uani 1 1 d . . .
H35 H 0.5753 -0.1151 -0.0414 0.049 Uiso 1 1 calc R . .
C36 C 0.62585(12) -0.14797(17) 0.05375(9) 0.0387(4) Uani 1 1 d . . .
H36 H 0.6145 -0.2332 0.0526 0.046 Uiso 1 1 calc R . .
C37 C 0.66603(11) -0.09467(16) 0.11124(8) 0.0316(4) Uani 1 1 d . . .
H37 H 0.6828 -0.1446 0.1487 0.038 Uiso 1 1 calc R . .
C38 C 1.00805(14) -0.0257(2) 0.26583(10) 0.0568(6) Uani 1 1 d . . .
H38A H 1.0605 -0.0676 0.2564 0.068 Uiso 1 1 calc R . .
H38B H 0.9937 -0.0578 0.3079 0.068 Uiso 1 1 calc R . .
C39 C 1.02433(16) 0.1098(2) 0.27192(12) 0.0697(7) Uani 1 1 d . . .
H39A H 1.0274 0.1442 0.2283 0.105 Uiso 1 1 calc R . .
H39B H 1.0785 0.1243 0.3007 0.105 Uiso 1 1 calc R . .
H39C H 0.9776 0.1489 0.2907 0.105 Uiso 1 1 calc R . .
C40 C 0.96483(12) -0.0667(2) 0.15085(8) 0.0443(5) Uani 1 1 d . . .
H40A H 1.0099 -0.1301 0.1531 0.053 Uiso 1 1 calc R . .
H40B H 0.9881 0.0107 0.1360 0.053 Uiso 1 1 calc R . .
C41 C 0.88823(14) -0.1049(2) 0.10436(9) 0.0502(5) Uani 1 1 d . . .
H41A H 0.8631 -0.1780 0.1214 0.075 Uiso 1 1 calc R . .
H41B H 0.9051 -0.1232 0.0614 0.075 Uiso 1 1 calc R . .
H41C H 0.8460 -0.0387 0.0997 0.075 Uiso 1 1 calc R . .
Li1 Li 0.82852(17) 0.0120(3) 0.23168(13) 0.0320(6) Uani 1 1 d . . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C1 108.91(7) . . ?
N1 P1 C2 113.48(7) . . ?
C1 P1 C2 103.81(7) . . ?
N1 P1 C8 109.26(7) . . ?
C1 P1 C8 114.37(7) . . ?
C2 P1 C8 107.04(7) . . ?
N1 P1 Li1 43.78(7) . . ?
C1 P1 Li1 65.14(8) . . ?
C2 P1 Li1 124.37(8) . . ?
C8 P1 Li1 127.64(8) . . ?
N2 P2 C1 108.75(7) . . ?
N2 P2 C20 114.31(7) . . ?
C1 P2 C20 104.13(7) . . ?
N2 P2 C14 111.99(7) . . ?
C1 P2 C14 112.05(7) . . ?
C20 P2 C14 105.38(7) . . ?
N2 P2 Li1 44.36(7) . . ?
C1 P2 Li1 64.76(8) . . ?
C20 P2 Li1 119.63(8) . . ?
C14 P2 Li1 134.51(8) . . ?
C40 O1 C38 113.93(14) . . ?
C40 O1 Li1 126.89(14) . . ?
C38 O1 Li1 113.15(13) . . ?
C26 N1 P1 126.19(10) . . ?
C26 N1 Li1 129.00(13) . . ?
P1 N1 Li1 101.78(11) . . ?
C32 N2 P2 128.93(11) . . ?
C32 N2 Li1 129.37(13) . . ?
P2 N2 Li1 101.50(10) . . ?
P1 C1 P2 125.89(10) . . ?
P1 C1 Li1 77.59(8) . . ?
P2 C1 Li1 78.07(8) . . ?
P1 C1 H1 115.1(10) . . ?
P2 C1 H1 117.6(11) . . ?
Li1 C1 H1 130.1(11) . . ?
C3 C2 C7 118.59(14) . . ?
C3 C2 P1 118.48(12) . . ?
C7 C2 P1 122.86(12) . . ?
C4 C3 C2 120.55(16) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.31(16) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.60(16) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.49(17) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.43(16) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C9 C8 C13 118.56(14) . . ?
C9 C8 P1 125.17(12) . . ?
C13 C8 P1 116.26(11) . . ?
C10 C9 C8 120.28(15) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.60(15) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.68(15) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 120.05(16) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.80(14) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C19 C14 C15 118.61(14) . . ?
C19 C14 P2 122.05(12) . . ?
C15 C14 P2 119.20(12) . . ?
C16 C15 C14 120.53(16) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.27(15) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.78(15) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.40(17) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.41(15) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C21 C20 C25 118.64(14) . . ?
C21 C20 P2 123.18(11) . . ?
C25 C20 P2 118.16(12) . . ?
C22 C21 C20 120.55(15) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.12(17) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.88(16) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.16(16) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.64(16) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C27 C26 N1 118.06(13) . . ?
C27 C26 C31 116.71(15) . . ?
N1 C26 C31 125.24(14) . . ?
C28 C27 C26 121.82(16) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 120.47(17) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 118.84(16) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 121.38(15) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 120.75(15) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C37 C32 C33 117.04(15) . . ?
C37 C32 N2 118.17(14) . . ?
C33 C32 N2 124.72(15) . . ?
C34 C33 C32 120.93(17) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 120.99(16) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 118.91(16) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C37 120.61(17) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 121.51(16) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
O1 C38 C39 110.53(19) . . ?
O1 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
O1 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
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 . . ?
O1 C40 C41 107.40(15) . . ?
O1 C40 H40A 110.2 . . ?
C41 C40 H40A 110.2 . . ?
O1 C40 H40B 110.2 . . ?
C41 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
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 . . ?
O1 Li1 N1 109.74(14) . . ?
O1 Li1 N2 133.27(14) . . ?
N1 Li1 N2 116.14(14) . . ?
O1 Li1 C1 134.65(15) . . ?
N1 Li1 C1 71.72(9) . . ?
N2 Li1 C1 71.12(10) . . ?
O1 Li1 P1 129.63(13) . . ?
N1 Li1 P1 34.45(6) . . ?
N2 Li1 P1 94.84(10) . . ?
C1 Li1 P1 37.27(5) . . ?
O1 Li1 P2 145.67(14) . . ?
N1 Li1 P2 97.61(11) . . ?
N2 Li1 P2 34.15(6) . . ?
C1 Li1 P2 37.17(5) . . ?
P1 Li1 P2 66.88(6) . . ?
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
P1 N1 1.6032(13) . ?
P1 C1 1.7203(15) . ?
P1 C2 1.8164(15) . ?
P1 C8 1.8224(15) . ?
P1 Li1 2.774(3) . ?
P2 N2 1.5971(13) . ?
P2 C1 1.7217(15) . ?
P2 C20 1.8243(16) . ?
P2 C14 1.8278(15) . ?
P2 Li1 2.788(3) . ?
O1 C40 1.423(2) . ?
O1 C38 1.446(2) . ?
O1 Li1 1.954(3) . ?
N1 C26 1.4005(19) . ?
N1 Li1 1.961(3) . ?
N2 C32 1.4063(19) . ?
N2 Li1 1.989(3) . ?
C1 Li1 2.578(3) . ?
C1 H1 0.893(18) . ?
C2 C3 1.390(2) . ?
C2 C7 1.395(2) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.392(2) . ?
C8 C13 1.392(2) . ?
C9 C10 1.386(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.393(2) . ?
C14 C15 1.394(2) . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 C25 1.395(2) . ?
C21 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.397(2) . ?
C26 C31 1.408(2) . ?
C27 C28 1.381(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.394(2) . ?
C32 C33 1.398(2) . ?
C33 C34 1.393(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.507(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.489(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
