#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001046.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_7001046
loop_
_publ_author_name
'Langer, Jens'
'Wimmer, Katja'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Synthesis and crystal structures of bis(diphenylphosphanyl)methanides
 of lithium and calcium as well as of their borane adducts
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2951
_journal_page_last               2957
_journal_paper_doi               10.1039/b822530c
_journal_year                    2009
_chemical_formula_moiety         'C35 H45 Li N2 O P2, C4 H7 O'
_chemical_formula_sum            'C39 H52 Li N2 O2 P2'
_chemical_formula_weight         649.71
_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                 108.9380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3975(6)
_cell_length_b                   9.8321(2)
_cell_length_c                   18.8821(6)
_cell_measurement_reflns_used    26018
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.86
_cell_volume                     3757.43(18)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26018
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0594
_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)+(0.0721P)²+2.8288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                6195
_reflns_number_total             8610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822530c.txt
_cod_data_source_block           FO3481
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' 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_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001046
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 0.21227(3) 0.08976(5) 0.85078(3) 0.01853(14) Uani 1 1 d . . .
P2 P 0.33961(3) 0.20332(5) 0.85978(3) 0.02010(14) Uani 1 1 d . . .
Li1 Li 0.2928(2) 0.1293(4) 0.9893(2) 0.0289(9) Uani 1 1 d . . .
O1 O 0.28426(9) 0.32255(16) 1.00642(10) 0.0333(4) Uani 1 1 d . . .
N1 N 0.24988(11) 0.0422(2) 1.06871(11) 0.0326(5) Uani 1 1 d . . .
N2 N 0.37917(11) 0.0160(2) 1.04995(12) 0.0332(5) Uani 1 1 d . . .
C1 C 0.25630(11) 0.1905(2) 0.80824(13) 0.0223(4) Uani 1 1 d . . .
H1 H 0.2402(12) 0.216(2) 0.7555(15) 0.028(7) Uiso 1 1 d . . .
C2 C 0.12883(11) 0.1644(2) 0.82645(12) 0.0224(5) Uani 1 1 d . . .
C3 C 0.07758(12) 0.0977(2) 0.84359(14) 0.0295(5) Uani 1 1 d . . .
H3A H 0.0844 0.0082 0.8637 0.035 Uiso 1 1 calc R . .
C4 C 0.01722(12) 0.1608(3) 0.83156(16) 0.0376(6) Uani 1 1 d . . .
H4A H -0.0168 0.1143 0.8438 0.045 Uiso 1 1 calc R . .
C5 C 0.00573(13) 0.2909(3) 0.80198(18) 0.0420(7) Uani 1 1 d . . .
H5A H -0.0357 0.3338 0.7941 0.050 Uiso 1 1 calc R . .
C6 C 0.05538(13) 0.3570(3) 0.78411(18) 0.0427(7) Uani 1 1 d . . .
H6A H 0.0479 0.4459 0.7633 0.051 Uiso 1 1 calc R . .
C7 C 0.11639(12) 0.2947(2) 0.79620(15) 0.0317(5) Uani 1 1 d . . .
H7A H 0.1501 0.3418 0.7836 0.038 Uiso 1 1 calc R . .
C8 C 0.18949(10) -0.0733(2) 0.79911(12) 0.0206(4) Uani 1 1 d . . .
C9 C 0.18501(13) -0.0850(2) 0.72404(14) 0.0318(5) Uani 1 1 d . . .
H9A H 0.1917 -0.0066 0.6979 0.038 Uiso 1 1 calc R . .
C10 C 0.17099(14) -0.2085(3) 0.68667(16) 0.0380(6) Uani 1 1 d . . .
H10A H 0.1681 -0.2142 0.6355 0.046 Uiso 1 1 calc R . .
C11 C 0.16125(12) -0.3234(2) 0.72406(16) 0.0334(6) Uani 1 1 d . . .
H11A H 0.1519 -0.4082 0.6987 0.040 Uiso 1 1 calc R . .
C12 C 0.16520(12) -0.3145(2) 0.79792(16) 0.0328(6) Uani 1 1 d . . .
H12A H 0.1583 -0.3931 0.8237 0.039 Uiso 1 1 calc R . .
C13 C 0.17926(12) -0.1904(2) 0.83503(14) 0.0285(5) Uani 1 1 d . . .
H13A H 0.1819 -0.1856 0.8862 0.034 Uiso 1 1 calc R . .
C14 C 0.38465(10) 0.1261(2) 0.80100(12) 0.0220(4) Uani 1 1 d . . .
C15 C 0.43226(11) 0.1883(2) 0.77595(14) 0.0285(5) Uani 1 1 d . . .
H15A H 0.4429 0.2813 0.7875 0.034 Uiso 1 1 calc R . .
C16 C 0.46443(12) 0.1169(3) 0.73457(14) 0.0335(6) Uani 1 1 d . . .
H16A H 0.4970 0.1612 0.7186 0.040 Uiso 1 1 calc R . .
C17 C 0.44944(13) -0.0179(3) 0.71634(14) 0.0350(6) Uani 1 1 d . . .
H17A H 0.4714 -0.0666 0.6878 0.042 Uiso 1 1 calc R . .
C18 C 0.40214(14) -0.0811(2) 0.74006(15) 0.0357(6) Uani 1 1 d . . .
H18A H 0.3915 -0.1739 0.7278 0.043 Uiso 1 1 calc R . .
C19 C 0.37018(12) -0.0105(2) 0.78151(14) 0.0293(5) Uani 1 1 d . . .
H19A H 0.3376 -0.0557 0.7971 0.035 Uiso 1 1 calc R . .
C20 C 0.36591(11) 0.3821(2) 0.86054(12) 0.0212(4) Uani 1 1 d . . .
C21 C 0.32185(12) 0.4866(2) 0.82838(13) 0.0257(5) Uani 1 1 d . . .
H21A H 0.2771 0.4653 0.8018 0.031 Uiso 1 1 calc R . .
C22 C 0.34227(13) 0.6213(2) 0.83449(15) 0.0311(5) Uani 1 1 d . . .
H22A H 0.3114 0.6909 0.8120 0.037 Uiso 1 1 calc R . .
C23 C 0.40680(13) 0.6548(2) 0.87290(14) 0.0302(5) Uani 1 1 d . . .
H23A H 0.4208 0.7470 0.8763 0.036 Uiso 1 1 calc R . .
C24 C 0.45140(12) 0.5527(2) 0.90665(14) 0.0288(5) Uani 1 1 d . . .
H24A H 0.4960 0.5750 0.9338 0.035 Uiso 1 1 calc R . .
C25 C 0.43090(11) 0.4181(2) 0.90076(13) 0.0256(5) Uani 1 1 d . . .
H25A H 0.4616 0.3491 0.9245 0.031 Uiso 1 1 calc R . .
C26 C 0.29392(15) -0.0725(3) 1.10030(16) 0.0414(7) Uani 1 1 d . . .
H26A H 0.2828 -0.1493 1.0645 0.050 Uiso 1 1 calc R . .
H26B H 0.2867 -0.1028 1.1471 0.050 Uiso 1 1 calc R . .
C27 C 0.36582(15) -0.0356(3) 1.11700(16) 0.0455(7) Uani 1 1 d . . .
H27A H 0.3782 0.0347 1.1566 0.055 Uiso 1 1 calc R . .
H27B H 0.3935 -0.1169 1.1360 0.055 Uiso 1 1 calc R . .
C28 C 0.44257(14) 0.0880(3) 1.07170(18) 0.0482(7) Uani 1 1 d . . .
H28A H 0.4779 0.0263 1.0999 0.072 Uiso 1 1 calc R . .
H28B H 0.4407 0.1664 1.1030 0.072 Uiso 1 1 calc R . .
H28C H 0.4515 0.1194 1.0267 0.072 Uiso 1 1 calc R . .
C29 C 0.38188(16) -0.0953(3) 0.99958(17) 0.0449(7) Uani 1 1 d . . .
H29A H 0.4198 -0.1540 1.0242 0.067 Uiso 1 1 calc R . .
H29B H 0.3866 -0.0578 0.9535 0.067 Uiso 1 1 calc R . .
H29C H 0.3411 -0.1487 0.9873 0.067 Uiso 1 1 calc R . .
C30 C 0.25143(18) 0.1427(3) 1.12704(16) 0.0488(8) Uani 1 1 d . . .
H30A H 0.2325 0.1024 1.1630 0.073 Uiso 1 1 calc R . .
H30B H 0.2256 0.2228 1.1039 0.073 Uiso 1 1 calc R . .
H30C H 0.2972 0.1698 1.1531 0.073 Uiso 1 1 calc R . .
C31 C 0.18210(14) -0.0054(3) 1.03536(17) 0.0457(7) Uani 1 1 d . . .
H31A H 0.1664 -0.0435 1.0745 0.069 Uiso 1 1 calc R . .
H31B H 0.1806 -0.0757 0.9980 0.069 Uiso 1 1 calc R . .
H31C H 0.1538 0.0710 1.0112 0.069 Uiso 1 1 calc R . .
C32 C 0.22654(15) 0.4026(3) 0.97152(18) 0.0474(7) Uani 1 1 d . . .
H32A H 0.1868 0.3593 0.9776 0.057 Uiso 1 1 calc R . .
H32B H 0.2196 0.4141 0.9174 0.057 Uiso 1 1 calc R . .
C33 C 0.2401(2) 0.5371(4) 1.0112(3) 0.0922(16) Uani 1 1 d . . .
H33A H 0.2180 0.6120 0.9773 0.111 Uiso 1 1 calc R . .
H33B H 0.2248 0.5372 1.0554 0.111 Uiso 1 1 calc R . .
C34 C 0.3116(2) 0.5505(3) 1.0337(2) 0.0862(15) Uani 1 1 d . . .
H34A H 0.3284 0.6067 1.0794 0.103 Uiso 1 1 calc R . .
H34B H 0.3251 0.5930 0.9933 0.103 Uiso 1 1 calc R . .
C35 C 0.33694(15) 0.4104(3) 1.04796(19) 0.0487(7) Uani 1 1 d . . .
H35A H 0.3759 0.3987 1.0312 0.058 Uiso 1 1 calc R . .
H35B H 0.3501 0.3895 1.1021 0.058 Uiso 1 1 calc R . .
O1T O -0.0241(3) -0.3815(6) 0.8965(3) 0.172(2) Uani 1 1 d . . .
C1T C -0.0411(4) -0.2553(9) 0.9391(5) 0.158(3) Uani 1 1 d . . .
H1TA H -0.0679 -0.1868 0.9038 0.190 Uiso 1 1 calc R . .
H1TB H -0.0646 -0.2836 0.9740 0.190 Uiso 1 1 calc R . .
C2T C 0.0256(4) -0.2042(7) 0.9794(4) 0.137(2) Uani 1 1 d . . .
H2TA H 0.0285 -0.1079 0.9655 0.164 Uiso 1 1 calc R . .
H2TB H 0.0327 -0.2073 1.0339 0.164 Uiso 1 1 calc R . .
C3T C 0.0724(2) -0.2721(6) 0.9658(3) 0.107(2) Uani 1 1 d . . .
H3TA H 0.1184 -0.2585 0.9899 0.128 Uiso 1 1 calc R . .
C4T C 0.0469(3) -0.3599(7) 0.9150(4) 0.126(2) Uani 1 1 d . . .
H4TA H 0.0696 -0.4479 0.9310 0.151 Uiso 1 1 calc R . .
H4TB H 0.0559 -0.3316 0.8689 0.151 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'
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
C1 P1 C2 106.56(11) . . ?
C1 P1 C8 109.82(10) . . ?
C2 P1 C8 98.31(9) . . ?
C1 P1 Li1 95.53(12) . . ?
C2 P1 Li1 116.98(11) . . ?
C8 P1 Li1 128.32(11) . . ?
C1 P2 C20 109.20(10) . . ?
C1 P2 C14 105.88(10) . . ?
C20 P2 C14 100.28(10) . . ?
C1 P2 Li1 83.47(11) . . ?
C20 P2 Li1 113.84(10) . . ?
C14 P2 Li1 139.55(10) . . ?
O1 Li1 N2 122.0(2) . . ?
O1 Li1 N1 100.78(19) . . ?
N2 Li1 N1 84.88(16) . . ?
O1 Li1 P1 103.93(17) . . ?
N2 Li1 P1 128.46(18) . . ?
N1 Li1 P1 109.75(17) . . ?
O1 Li1 P2 88.44(15) . . ?
N2 Li1 P2 95.91(15) . . ?
N1 Li1 P2 168.65(19) . . ?
P1 Li1 P2 61.07(8) . . ?
C32 O1 C35 109.1(2) . . ?
C32 O1 Li1 125.0(2) . . ?
C35 O1 Li1 125.4(2) . . ?
C31 N1 C26 110.3(2) . . ?
C31 N1 C30 108.4(2) . . ?
C26 N1 C30 110.9(2) . . ?
C31 N1 Li1 114.38(19) . . ?
C26 N1 Li1 102.96(19) . . ?
C30 N1 Li1 109.9(2) . . ?
C29 N2 C28 108.4(2) . . ?
C29 N2 C27 111.1(2) . . ?
C28 N2 C27 110.2(2) . . ?
C29 N2 Li1 104.5(2) . . ?
C28 N2 Li1 117.2(2) . . ?
C27 N2 Li1 105.28(19) . . ?
P1 C1 P2 113.29(13) . . ?
P1 C1 H1 123.6(15) . . ?
P2 C1 H1 120.9(15) . . ?
C7 C2 C3 117.7(2) . . ?
C7 C2 P1 120.56(17) . . ?
C3 C2 P1 121.50(17) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C6 C7 C2 121.1(2) . . ?
C6 C7 H7A 119.5 . . ?
C2 C7 H7A 119.5 . . ?
C13 C8 C9 117.3(2) . . ?
C13 C8 P1 121.00(17) . . ?
C9 C8 P1 121.64(17) . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C8 C13 C12 121.6(2) . . ?
C8 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C15 C14 C19 117.0(2) . . ?
C15 C14 P2 127.06(17) . . ?
C19 C14 P2 115.89(16) . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C18 C19 C14 121.5(2) . . ?
C18 C19 H19A 119.2 . . ?
C14 C19 H19A 119.2 . . ?
C25 C20 C21 117.6(2) . . ?
C25 C20 P2 119.54(17) . . ?
C21 C20 P2 122.55(17) . . ?
C22 C21 C20 121.2(2) . . ?
C22 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 119.5(2) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C20 121.2(2) . . ?
C24 C25 H25A 119.4 . . ?
C20 C25 H25A 119.4 . . ?
N1 C26 C27 112.1(2) . . ?
N1 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
N1 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N2 C27 C26 111.8(2) . . ?
N2 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
N2 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33 104.9(3) . . ?
O1 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
O1 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C32 103.9(3) . . ?
C34 C33 H33A 111.0 . . ?
C32 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C33 C34 C35 105.0(3) . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
C35 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
O1 C35 C34 106.6(3) . . ?
O1 C35 H35A 110.4 . . ?
C34 C35 H35A 110.4 . . ?
O1 C35 H35B 110.4 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C4T O1T C1T 99.0(5) . . ?
C2T C1T O1T 100.8(5) . . ?
C2T C1T H1TA 111.6 . . ?
O1T C1T H1TA 111.6 . . ?
C2T C1T H1TB 111.6 . . ?
O1T C1T H1TB 111.6 . . ?
H1TA C1T H1TB 109.4 . . ?
C3T C2T C1T 113.8(5) . . ?
C3T C2T H2TA 108.8 . . ?
C1T C2T H2TA 108.8 . . ?
C3T C2T H2TB 108.8 . . ?
C1T C2T H2TB 108.8 . . ?
H2TA C2T H2TB 107.7 . . ?
C4T C3T C2T 109.2(5) . . ?
C4T C3T H3TA 125.4 . . ?
C2T C3T H3TA 125.4 . . ?
C3T C4T O1T 115.9(5) . . ?
C3T C4T H4TA 108.3 . . ?
O1T C4T H4TA 108.3 . . ?
C3T C4T H4TB 108.3 . . ?
O1T C4T H4TB 108.3 . . ?
H4TA C4T H4TB 107.4 . . ?
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 C1 1.733(2) . ?
P1 C2 1.845(2) . ?
P1 C8 1.858(2) . ?
P1 Li1 2.653(4) . ?
P2 C1 1.736(2) . ?
P2 C20 1.844(2) . ?
P2 C14 1.852(2) . ?
P2 Li1 3.018(4) . ?
Li1 O1 1.946(4) . ?
Li1 N2 2.143(4) . ?
Li1 N1 2.172(5) . ?
O1 C32 1.432(3) . ?
O1 C35 1.435(3) . ?
N1 C31 1.458(4) . ?
N1 C26 1.467(3) . ?
N1 C30 1.472(3) . ?
N2 C29 1.463(3) . ?
N2 C28 1.466(3) . ?
N2 C27 1.475(3) . ?
C1 H1 0.97(3) . ?
C2 C7 1.393(3) . ?
C2 C3 1.403(3) . ?
C3 C4 1.384(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.392(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.389(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.388(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.372(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(3) . ?
C14 C19 1.401(3) . ?
C15 C16 1.388(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.380(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C25 1.396(3) . ?
C20 C21 1.394(3) . ?
C21 C22 1.387(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.375(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.511(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.501(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.456(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.473(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O1T C4T 1.461(7) . ?
O1T C1T 1.584(8) . ?
C1T C2T 1.472(9) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T C3T 1.295(8) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C3T C4T 1.275(7) . ?
C3T H3TA 0.9500 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
