#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:22:16 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300866 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/85/7718565.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_7718565
loop_
_publ_author_name
'Ziółkowska, Aleksandra'
'Błaszkiewicz, Wiktoria'
'Kruczyński, Tomasz'
_publ_section_title
;
 The effect of substituents on the P-P and PC bond properties in
 phosphanylphosphaalkenes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8041
_journal_page_last               8044
_journal_paper_doi               10.1039/d5dt00692a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C29 H38 N P2, C12 H30 Li O6'
_chemical_formula_sum            'C41 H68 Li N O6 P2'
_chemical_formula_weight         739.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2025-03-12T14:28:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-03-20 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                102.679(4)
_cell_angle_beta                 94.734(4)
_cell_angle_gamma                92.838(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1097(6)
_cell_length_b                   11.8221(6)
_cell_length_c                   20.0269(10)
_cell_measurement_reflns_used    18569
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      1.77
_cell_measurement_wavelength     0.71073
_cell_volume                     2551.2(2)
_computing_cell_refinement
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection
;
X-Area WinXpose 2.0.29.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area X-Red 2.3.1.0 (STOE, 2023)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      ' 299 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22471
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     515
_refine_ls_number_reflns         11106
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0429P)²+5.2750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2216
_reflns_Friedel_coverage         0
_reflns_number_gt                6480
_reflns_number_total             11106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00692a2.cif
_cod_data_source_block           za5_2025
_cod_depositor_comments
'Adding full bibliography for 7718563--7718565.cif.'
_cod_database_code               7718565
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8623(3) 0.4261(3) 0.1970(2) 0.0377(9) Uani 1 1 d . . . . .
C2 C 0.8546(3) 0.5228(3) 0.16258(19) 0.0327(8) Uani 1 1 d . . . . .
C3 C 0.8702(3) 0.6412(3) 0.1979(2) 0.0389(9) Uani 1 1 d . . . . .
H3 H 0.889998 0.658804 0.246267 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8580(4) 0.7319(3) 0.1655(2) 0.0411(9) Uani 1 1 d . . . . .
H4 H 0.868095 0.809498 0.192012 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8312(4) 0.7120(4) 0.0950(2) 0.0419(10) Uani 1 1 d . . . . .
H5 H 0.82294 0.774612 0.072676 0.05 Uiso 1 1 calc R U . . .
C6 C 0.8168(3) 0.5968(4) 0.0579(2) 0.0403(9) Uani 1 1 d . . . . .
H6 H 0.798898 0.580685 0.009394 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8281(3) 0.5055(3) 0.0906(2) 0.0345(8) Uani 1 1 d . . . . .
H7 H 0.817714 0.4282 0.063621 0.041 Uiso 1 1 calc R U . . .
C8 C 0.9068(3) 0.3164(3) 0.1632(2) 0.0374(9) Uani 1 1 d . . . . .
C9 C 0.9917(3) 0.3093(4) 0.1139(2) 0.0402(9) Uani 1 1 d . . . . .
H9 H 1.020211 0.378598 0.101959 0.048 Uiso 1 1 calc R U . . .
C10 C 1.0352(4) 0.2040(4) 0.0821(2) 0.0465(10) Uani 1 1 d . . . . .
H10 H 1.092316 0.203285 0.049256 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9965(4) 0.1013(4) 0.0978(3) 0.0537(12) Uani 1 1 d . . . . .
H11 H 1.025307 0.029701 0.075475 0.064 Uiso 1 1 calc R U . . .
C12 C 0.9153(4) 0.1044(4) 0.1464(2) 0.0496(11) Uani 1 1 d . . . . .
H12 H 0.88916 0.03432 0.1584 0.06 Uiso 1 1 calc R U . . .
C13 C 0.8710(4) 0.2091(4) 0.1784(2) 0.0429(10) Uani 1 1 d . . . . .
H13 H 0.814641 0.208275 0.211516 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5479(4) 0.3370(3) 0.2138(2) 0.0431(10) Uani 1 1 d . . . . .
C19 C 0.5852(4) 0.3107(3) 0.1474(2) 0.0388(9) Uani 1 1 d . . . . .
H19 H 0.668922 0.306252 0.141448 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5006(4) 0.2911(3) 0.0900(2) 0.0448(10) Uani 1 1 d . . . . .
H20 H 0.526965 0.273041 0.045212 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3780(4) 0.2977(4) 0.0981(3) 0.0549(12) Uani 1 1 d . . . . .
H21 H 0.320834 0.283353 0.058671 0.066 Uiso 1 1 calc R U . . .
C22 C 0.3390(4) 0.3250(4) 0.1627(3) 0.0556(13) Uani 1 1 d . . . . .
H22 H 0.255158 0.329999 0.168238 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4233(4) 0.3451(3) 0.2193(3) 0.0523(12) Uani 1 1 d . . . . .
H23 H 0.395967 0.365332 0.263807 0.063 Uiso 1 1 calc R U . . .
C25 C 0.5713(5) 0.5335(4) 0.3682(2) 0.0551(12) Uani 1 1 d . . . . .
H25 H 0.591079 0.558119 0.325484 0.066 Uiso 1 1 calc R U . . .
C26 C 0.4419(5) 0.5648(4) 0.3795(3) 0.0635(14) Uani 1 1 d . . . . .
H26A H 0.387367 0.525031 0.33932 0.095 Uiso 1 1 calc R U . . .
H26B H 0.437405 0.649016 0.385894 0.095 Uiso 1 1 calc R U . . .
H26C H 0.417808 0.540447 0.420455 0.095 Uiso 1 1 calc R U . . .
C27 C 0.6609(5) 0.6043(4) 0.4272(2) 0.0634(14) Uani 1 1 d . . . . .
H27A H 0.644338 0.583311 0.47041 0.095 Uiso 1 1 calc R U . . .
H27B H 0.651462 0.687415 0.431232 0.095 Uiso 1 1 calc R U . . .
H27C H 0.743878 0.587081 0.417412 0.095 Uiso 1 1 calc R U . . .
C28 C 0.5636(7) 0.3502(5) 0.4125(3) 0.085(2) Uani 1 1 d . . . . .
H28 H 0.529918 0.409304 0.448616 0.102 Uiso 1 1 calc R U . . .
C29 C 0.4656(8) 0.2513(5) 0.3884(3) 0.117(3) Uani 1 1 d . . . . .
H29A H 0.388717 0.283064 0.377038 0.176 Uiso 1 1 calc R U . . .
H29B H 0.45645 0.209607 0.425149 0.176 Uiso 1 1 calc R U . . .
H29C H 0.488702 0.197561 0.347591 0.176 Uiso 1 1 calc R U . . .
C30 C 0.6789(8) 0.3142(6) 0.4463(3) 0.110(3) Uani 1 1 d . . . . .
H30A H 0.716239 0.257074 0.412428 0.165 Uiso 1 1 calc R U . . .
H30B H 0.659176 0.279594 0.484602 0.165 Uiso 1 1 calc R U . . .
H30C H 0.735498 0.382579 0.463552 0.165 Uiso 1 1 calc R U . . .
C35 C 0.7383(4) 0.1392(4) 0.9774(2) 0.0496(11) Uani 1 1 d . . . . .
H35A H 0.770262 0.182276 1.023557 0.074 Uiso 1 1 calc R U . . .
H35B H 0.788772 0.07463 0.96199 0.074 Uiso 1 1 calc R U . . .
H35C H 0.655068 0.108575 0.978664 0.074 Uiso 1 1 calc R U . . .
C36 C 0.8601(3) 0.2581(4) 0.9252(2) 0.0448(10) Uani 1 1 d . . . . .
H36A H 0.906385 0.19432 0.901551 0.054 Uiso 1 1 calc R U . . .
H36B H 0.902115 0.290956 0.971466 0.054 Uiso 1 1 calc R U . . .
C37 C 0.8510(4) 0.3504(4) 0.8847(2) 0.0431(10) Uani 1 1 d . . . . .
H37A H 0.807632 0.415648 0.909369 0.052 Uiso 1 1 calc R U . . .
H37B H 0.93296 0.380835 0.878415 0.052 Uiso 1 1 calc R U . . .
C38 C 0.7878(4) 0.3780(4) 0.7746(3) 0.0571(13) Uani 1 1 d . . . . .
H38A H 0.871017 0.409073 0.77395 0.086 Uiso 1 1 calc R U . . .
H38B H 0.7372 0.442092 0.790944 0.086 Uiso 1 1 calc R U . . .
H38C H 0.756009 0.336738 0.728074 0.086 Uiso 1 1 calc R U . . .
C39 C 0.5391(4) 0.4043(4) 0.9289(2) 0.0520(11) Uani 1 1 d . . . . .
H39A H 0.460708 0.416545 0.947461 0.078 Uiso 1 1 calc R U . . .
H39B H 0.572744 0.477312 0.920142 0.078 Uiso 1 1 calc R U . . .
H39C H 0.594786 0.378402 0.962145 0.078 Uiso 1 1 calc R U . . .
C40 C 0.4532(4) 0.3581(4) 0.8146(3) 0.0538(12) Uani 1 1 d . . . . .
H40A H 0.500276 0.419813 0.799581 0.065 Uiso 1 1 calc R U . . .
H40B H 0.378685 0.390431 0.832483 0.065 Uiso 1 1 calc R U . . .
C41 C 0.4213(4) 0.2564(4) 0.7555(3) 0.0559(12) Uani 1 1 d . . . . .
H41A H 0.369482 0.197017 0.769624 0.067 Uiso 1 1 calc R U . . .
H41B H 0.376479 0.281491 0.717019 0.067 Uiso 1 1 calc R U . . .
C42 C 0.5080(6) 0.1170(5) 0.6752(3) 0.0851(18) Uani 1 1 d . . . . .
H42A H 0.461586 0.144236 0.63868 0.128 Uiso 1 1 calc R U . . .
H42B H 0.461466 0.052495 0.686741 0.128 Uiso 1 1 calc R U . . .
H42C H 0.584988 0.090439 0.659204 0.128 Uiso 1 1 calc R U . . .
N1 N 0.5864(4) 0.4076(3) 0.35604(18) 0.0524(10) Uani 1 1 d . . . . .
P1 P 0.81403(12) 0.45536(10) 0.28074(6) 0.0472(3) Uani 1 1 d . . . . .
P2 P 0.65260(11) 0.33240(10) 0.28792(6) 0.0458(3) Uani 1 1 d . . . . .
O3 O 0.7393(2) 0.2153(2) 0.93082(15) 0.0439(7) Uani 1 1 d . . . . .
O4 O 0.7866(2) 0.2999(2) 0.81941(14) 0.0411(7) Uani 1 1 d . . . . .
O5 O 0.5234(2) 0.3187(2) 0.86673(16) 0.0439(7) Uani 1 1 d . . . . .
O6 O 0.5310(3) 0.2096(3) 0.73442(17) 0.0561(8) Uani 1 1 d . . . . .
Li1 Li 0.6391(6) 0.1925(6) 0.8294(4) 0.0423(16) Uani 1 1 d . . . . .
C14 C 0.9098(8) 0.3941(10) 0.3361(5) 0.049(2) Uani 0.626(8) 1 d D . P A 1
H14A H 0.877365 0.403823 0.381444 0.059 Uiso 0.626(8) 1 calc R U P A 1
H14B H 0.913048 0.309896 0.31657 0.059 Uiso 0.626(8) 1 calc R U P A 1
C15 C 1.0370(8) 0.4543(10) 0.3447(7) 0.084(4) Uani 0.626(8) 1 d D . P A 1
H15A H 1.033001 0.538078 0.365242 0.101 Uiso 0.626(8) 1 calc R U P A 1
H15B H 1.067104 0.447091 0.298902 0.101 Uiso 0.626(8) 1 calc R U P A 1
C16 C 1.1259(7) 0.4026(9) 0.3903(5) 0.080(3) Uani 0.626(8) 1 d D . P A 1
H16A H 1.204086 0.449647 0.398549 0.096 Uiso 0.626(8) 1 calc R U P A 1
H16B H 1.093763 0.406048 0.435329 0.096 Uiso 0.626(8) 1 calc R U P A 1
C17 C 1.1466(13) 0.2782(11) 0.3580(13) 0.273(16) Uani 0.626(8) 1 d D . P A 1
H17A H 1.094897 0.225894 0.376928 0.41 Uiso 0.626(8) 1 calc R U P A 1
H17B H 1.231727 0.264074 0.367864 0.41 Uiso 0.626(8) 1 calc R U P A 1
H17C H 1.126702 0.263783 0.308104 0.41 Uiso 0.626(8) 1 calc R U P A 1
O1 O 0.5328(7) 0.0568(7) 0.8456(5) 0.0463(17) Uani 0.80(2) 1 d . . P B 1
O2 O 0.7135(6) 0.0465(3) 0.7707(5) 0.0456(18) Uani 0.80(2) 1 d . . P B 1
C31 C 0.4197(12) 0.0610(10) 0.8798(7) 0.057(3) Uani 0.80(2) 1 d . . P B 1
H31A H 0.409555 0.141234 0.903673 0.086 Uiso 0.80(2) 1 calc R U P B 1
H31B H 0.423695 0.011474 0.913166 0.086 Uiso 0.80(2) 1 calc R U P B 1
H31C H 0.350752 0.033164 0.845308 0.086 Uiso 0.80(2) 1 calc R U P B 1
C32 C 0.5613(14) -0.0534(8) 0.8146(11) 0.066(3) Uani 0.80(2) 1 d . . P B 1
H32A H 0.507771 -0.082215 0.771475 0.079 Uiso 0.80(2) 1 calc R U P B 1
H32B H 0.548039 -0.10681 0.845434 0.079 Uiso 0.80(2) 1 calc R U P B 1
C33 C 0.6863(8) -0.0515(6) 0.7994(7) 0.049(2) Uani 0.80(2) 1 d . . P B 1
H33A H 0.740065 -0.04646 0.842065 0.059 Uiso 0.80(2) 1 calc R U P B 1
H33B H 0.700387 -0.124157 0.766392 0.059 Uiso 0.80(2) 1 calc R U P B 1
C34 C 0.8318(8) 0.0423(7) 0.7479(5) 0.049(2) Uani 0.80(2) 1 d . . P B 1
H34A H 0.832124 -0.021413 0.707262 0.074 Uiso 0.80(2) 1 calc R U P B 1
H34B H 0.889729 0.029279 0.784646 0.074 Uiso 0.80(2) 1 calc R U P B 1
H34C H 0.854964 0.116028 0.7361 0.074 Uiso 0.80(2) 1 calc R U P B 1
C14A C 0.9405(12) 0.3733(16) 0.3271(11) 0.043(5) Uiso 0.374(8) 1 d D . P A 2
H14C H 0.915686 0.367366 0.372599 0.051 Uiso 0.374(8) 1 calc R U P A 2
H14D H 0.942967 0.293294 0.299213 0.051 Uiso 0.374(8) 1 calc R U P A 2
C15A C 1.0679(13) 0.4334(10) 0.3370(8) 0.037(4) Uiso 0.374(8) 1 d D . P A 2
H15C H 1.096209 0.429404 0.290983 0.044 Uiso 0.374(8) 1 calc R U P A 2
H15D H 1.122247 0.388155 0.361115 0.044 Uiso 0.374(8) 1 calc R U P A 2
C16A C 1.0831(12) 0.5603(9) 0.3767(6) 0.056(4) Uiso 0.374(8) 1 d D . P A 2
H16C H 1.028058 0.606874 0.354058 0.067 Uiso 0.374(8) 1 calc R U P A 2
H16D H 1.167251 0.591384 0.375804 0.067 Uiso 0.374(8) 1 calc R U P A 2
C17A C 1.0550(15) 0.5718(14) 0.4517(8) 0.078(5) Uiso 0.374(8) 1 d . . P A 2
H17D H 0.972739 0.538668 0.452641 0.117 Uiso 0.374(8) 1 calc R U P A 2
H17E H 1.061401 0.65415 0.475276 0.117 Uiso 0.374(8) 1 calc R U P A 2
H17F H 1.113028 0.530084 0.475052 0.117 Uiso 0.374(8) 1 calc R U P A 2
O1A O 0.527(3) 0.064(3) 0.8635(13) 0.023(6) Uiso 0.20(2) 1 d . . P B 2
O2A O 0.747(2) 0.0522(17) 0.7984(13) 0.037(5) Uiso 0.20(2) 1 d . . P B 2
C31A C 0.414(7) 0.045(7) 0.864(4) 0.078(5) Uiso 0.20(2) 1 d . . P B 2
H31D H 0.377885 0.006011 0.818265 0.117 Uiso 0.20(2) 1 calc R U P B 2
H31E H 0.376907 0.119001 0.879183 0.117 Uiso 0.20(2) 1 calc R U P B 2
H31F H 0.398933 -0.004567 0.896618 0.117 Uiso 0.20(2) 1 calc R U P B 2
C32A C 0.566(8) -0.049(7) 0.834(5) 0.10(3) Uiso 0.20(2) 1 d . . P B 2
H32C H 0.494779 -0.098659 0.809147 0.116 Uiso 0.20(2) 1 calc R U P B 2
H32D H 0.596042 -0.084664 0.872104 0.116 Uiso 0.20(2) 1 calc R U P B 2
C33A C 0.682(6) -0.057(5) 0.776(3) 0.11(3) Uiso 0.20(2) 1 d . . P B 2
H33C H 0.734488 -0.121289 0.779315 0.128 Uiso 0.20(2) 1 calc R U P B 2
H33D H 0.646376 -0.068176 0.727656 0.128 Uiso 0.20(2) 1 calc R U P B 2
C34A C 0.819(6) 0.056(5) 0.732(3) 0.078(5) Uiso 0.20(2) 1 d . . P B 2
H34D H 0.812529 -0.021392 0.70127 0.117 Uiso 0.20(2) 1 calc R U P B 2
H34E H 0.903863 0.081088 0.746425 0.117 Uiso 0.20(2) 1 calc R U P B 2
H34F H 0.782262 0.111215 0.707309 0.117 Uiso 0.20(2) 1 calc R U P B 2
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 0 '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'
O O 0.0106 0.006 '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
C8 C1 C2 121.0(3) . . ?
C8 C1 P1 124.5(3) . . ?
C2 C1 P1 114.5(3) . . ?
C7 C2 C3 114.2(3) . . ?
C7 C2 C1 122.3(3) . . ?
C3 C2 C1 123.5(4) . . ?
C4 C3 C2 123.2(4) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.7(4) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 122.6(4) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C9 C8 C13 114.8(4) . . ?
C9 C8 C1 122.5(4) . . ?
C13 C8 C1 122.7(4) . . ?
C10 C9 C8 122.4(4) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 122.4(4) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
C19 C18 C23 117.0(4) . . ?
C19 C18 P2 120.5(3) . . ?
C23 C18 P2 121.4(3) . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.0(4) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C18 122.7(4) . . ?
C22 C23 H23 118.7 . . ?
C18 C23 H23 118.7 . . ?
N1 C25 C26 113.5(4) . . ?
N1 C25 C27 112.4(4) . . ?
C26 C25 C27 110.7(4) . . ?
N1 C25 H25 106.6 . . ?
C26 C25 H25 106.6 . . ?
C27 C25 H25 106.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C30 112.8(5) . . ?
N1 C28 C29 110.4(5) . . ?
C30 C28 C29 113.6(6) . . ?
N1 C28 H28 106.5 . . ?
C30 C28 H28 106.5 . . ?
C29 C28 H28 106.5 . . ?
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 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 107.5(3) . . ?
O3 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O3 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O4 C37 C36 108.1(3) . . ?
O4 C37 H37A 110.1 . . ?
C36 C37 H37A 110.1 . . ?
O4 C37 H37B 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 H39A 109.5 . . ?
O5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C40 C41 107.9(3) . . ?
O5 C40 H40A 110.1 . . ?
C41 C40 H40A 110.1 . . ?
O5 C40 H40B 110.1 . . ?
C41 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
O6 C41 C40 107.8(4) . . ?
O6 C41 H41A 110.2 . . ?
C40 C41 H41A 110.2 . . ?
O6 C41 H41B 110.2 . . ?
C40 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C28 N1 C25 117.1(4) . . ?
C28 N1 P2 118.4(3) . . ?
C25 N1 P2 123.4(3) . . ?
C14 P1 C1 110.3(4) . . ?
C1 P1 C14A 98.9(6) . . ?
C14 P1 P2 92.2(3) . . ?
C1 P1 P2 111.33(14) . . ?
C14A P1 P2 96.4(4) . . ?
N1 P2 C18 104.1(2) . . ?
N1 P2 P1 102.89(14) . . ?
C18 P2 P1 104.38(13) . . ?
C35 O3 C36 111.3(3) . . ?
C35 O3 Li1 128.6(3) . . ?
C36 O3 Li1 107.1(3) . . ?
C38 O4 C37 111.4(3) . . ?
C38 O4 Li1 125.5(3) . . ?
C37 O4 Li1 111.3(3) . . ?
C39 O5 C40 111.3(3) . . ?
C39 O5 Li1 128.3(3) . . ?
C40 O5 Li1 114.1(3) . . ?
C41 O6 C42 110.8(4) . . ?
C41 O6 Li1 106.3(3) . . ?
C42 O6 Li1 123.0(4) . . ?
O1 Li1 O4 163.3(4) . . ?
O1 Li1 O5 95.2(4) . . ?
O4 Li1 O5 98.9(3) . . ?
O1 Li1 O2 77.3(3) . . ?
O4 Li1 O2 91.2(3) . . ?
O5 Li1 O2 163.5(5) . . ?
O4 Li1 O2A 86.7(6) . . ?
O5 Li1 O2A 173.3(6) . . ?
O4 Li1 O1A 161.5(9) . . ?
O5 Li1 O1A 89.7(9) . . ?
O2A Li1 O1A 83.9(10) . . ?
O1 Li1 O3 91.5(4) . . ?
O4 Li1 O3 79.1(3) . . ?
O5 Li1 O3 91.7(3) . . ?
O2 Li1 O3 103.0(4) . . ?
O2A Li1 O3 85.8(8) . . ?
O1A Li1 O3 84.3(8) . . ?
O1 Li1 O6 95.6(4) . . ?
O4 Li1 O6 96.2(3) . . ?
O5 Li1 O6 77.6(3) . . ?
O2 Li1 O6 88.4(4) . . ?
O2A Li1 O6 105.5(8) . . ?
O1A Li1 O6 101.6(8) . . ?
O3 Li1 O6 167.6(4) . . ?
C15 C14 P1 109.5(6) . . ?
C15 C14 H14A 109.8 . . ?
P1 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
P1 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 112.2(8) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.8(11) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
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 . . ?
C32 O1 C31 114.6(8) . . ?
C32 O1 Li1 116.7(7) . . ?
C31 O1 Li1 128.2(7) . . ?
C34 O2 C33 110.4(7) . . ?
C34 O2 Li1 126.6(5) . . ?
C33 O2 Li1 108.2(6) . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33 110.0(8) . . ?
O1 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
O1 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
O2 C33 C32 109.5(9) . . ?
O2 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
O2 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15A C14A P1 114.2(13) . . ?
C15A C14A H14C 108.7 . . ?
P1 C14A H14C 108.7 . . ?
C15A C14A H14D 108.7 . . ?
P1 C14A H14D 108.7 . . ?
H14C C14A H14D 107.6 . . ?
C14A C15A C16A 117.1(13) . . ?
C14A C15A H15C 108 . . ?
C16A C15A H15C 108 . . ?
C14A C15A H15D 108 . . ?
C16A C15A H15D 108 . . ?
H15C C15A H15D 107.3 . . ?
C15A C16A C17A 111.2(12) . . ?
C15A C16A H16C 109.4 . . ?
C17A C16A H16C 109.4 . . ?
C15A C16A H16D 109.4 . . ?
C17A C16A H16D 109.4 . . ?
H16C C16A H16D 108 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C31A O1A C32A 103(5) . . ?
C31A O1A Li1 134(4) . . ?
C32A O1A Li1 107(3) . . ?
C33A O2A C34A 100(4) . . ?
C33A O2A Li1 114(3) . . ?
C34A O2A Li1 115(3) . . ?
O1A C31A H31D 109.5 . . ?
O1A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
O1A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O1A C32A C33A 118(5) . . ?
O1A C32A H32C 107.9 . . ?
C33A C32A H32C 107.9 . . ?
O1A C32A H32D 107.8 . . ?
C33A C32A H32D 107.8 . . ?
H32C C32A H32D 107.1 . . ?
O2A C33A C32A 103(5) . . ?
O2A C33A H33C 111.2 . . ?
C32A C33A H33C 111.2 . . ?
O2A C33A H33D 111.2 . . ?
C32A C33A H33D 111.1 . . ?
H33C C33A H33D 109.1 . . ?
O2A C34A H34D 109.4 . . ?
O2A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
O2A C34A H34F 109.4 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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
C1 C8 1.456(6) . ?
C1 C2 1.461(5) . ?
C1 P1 1.770(4) . ?
C2 C7 1.414(5) . ?
C2 C3 1.418(5) . ?
C3 C4 1.376(6) . ?
C3 H3 0.95 . ?
C4 C5 1.383(6) . ?
C4 H4 0.95 . ?
C5 C6 1.396(6) . ?
C5 H5 0.95 . ?
C6 C7 1.386(5) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C9 1.413(5) . ?
C8 C13 1.413(5) . ?
C9 C10 1.396(6) . ?
C9 H9 0.95 . ?
C10 C11 1.377(6) . ?
C10 H10 0.95 . ?
C11 C12 1.377(6) . ?
C11 H11 0.95 . ?
C12 C13 1.397(6) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C18 C19 1.399(6) . ?
C18 C23 1.404(6) . ?
C18 P2 1.821(5) . ?
C19 C20 1.393(6) . ?
C19 H19 0.95 . ?
C20 C21 1.389(6) . ?
C20 H20 0.95 . ?
C21 C22 1.375(7) . ?
C21 H21 0.95 . ?
C22 C23 1.381(7) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C25 N1 1.475(6) . ?
C25 C26 1.524(7) . ?
C25 C27 1.542(7) . ?
C25 H25 1 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 N1 1.474(6) . ?
C28 C30 1.522(10) . ?
C28 C29 1.525(9) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C35 O3 1.432(5) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 O3 1.433(4) . ?
C36 C37 1.498(6) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 O4 1.428(5) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 O4 1.422(5) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 O5 1.413(5) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 O5 1.425(5) . ?
C40 C41 1.495(7) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 O6 1.420(5) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 O6 1.423(6) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
N1 P2 1.700(4) . ?
P1 C14 1.766(11) . ?
P1 C14A 2.023(19) . ?
P1 P2 2.2861(16) . ?
O3 Li1 2.189(8) . ?
O4 Li1 2.072(7) . ?
O5 Li1 2.073(7) . ?
O6 Li1 2.218(8) . ?
Li1 O1 2.044(10) . ?
Li1 O2 2.111(8) . ?
Li1 O2A 2.11(2) . ?
Li1 O1A 2.18(3) . ?
C14 C15 1.530(2) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.530(2) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.508(2) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
O1 C32 1.379(14) . ?
O1 C31 1.478(15) . ?
O2 C34 1.427(10) . ?
O2 C33 1.432(11) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.446(16) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C14A C15A 1.530(2) . ?
C14A H14C 0.99 . ?
C14A H14D 0.99 . ?
C15A C16A 1.530(2) . ?
C15A H15C 0.99 . ?
C15A H15D 0.99 . ?
C16A C17A 1.538(19) . ?
C16A H16C 0.99 . ?
C16A H16D 0.99 . ?
C17A H17D 0.98 . ?
C17A H17E 0.98 . ?
C17A H17F 0.98 . ?
O1A C31A 1.27(8) . ?
O1A C32A 1.45(9) . ?
O2A C33A 1.41(7) . ?
O2A C34A 1.61(6) . ?
C31A H31D 0.98 . ?
C31A H31E 0.98 . ?
C31A H31F 0.98 . ?
C32A C33A 1.79(10) . ?
C32A H32C 0.99 . ?
C32A H32D 0.99 . ?
C33A H33C 0.99 . ?
C33A H33D 0.99 . ?
C34A H34D 0.98 . ?
C34A H34E 0.98 . ?
C34A H34F 0.98 . ?
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
C8 C1 C2 C7 33.1(5) . . . . ?
P1 C1 C2 C7 -147.0(3) . . . . ?
C8 C1 C2 C3 -148.3(4) . . . . ?
P1 C1 C2 C3 31.6(5) . . . . ?
C7 C2 C3 C4 1.4(5) . . . . ?
C1 C2 C3 C4 -177.3(4) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C6 C7 C2 0.0(6) . . . . ?
C3 C2 C7 C6 -0.9(5) . . . . ?
C1 C2 C7 C6 177.8(4) . . . . ?
C2 C1 C8 C9 29.1(6) . . . . ?
P1 C1 C8 C9 -150.7(3) . . . . ?
C2 C1 C8 C13 -152.5(4) . . . . ?
P1 C1 C8 C13 27.6(5) . . . . ?
C13 C8 C9 C10 0.8(6) . . . . ?
C1 C8 C9 C10 179.3(4) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C8 -0.4(7) . . . . ?
C9 C8 C13 C12 -0.6(6) . . . . ?
C1 C8 C13 C12 -179.1(4) . . . . ?
C23 C18 C19 C20 -1.5(6) . . . . ?
P2 C18 C19 C20 166.9(3) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C21 C22 C23 C18 -1.1(6) . . . . ?
C19 C18 C23 C22 2.0(6) . . . . ?
P2 C18 C23 C22 -166.4(3) . . . . ?
O3 C36 C37 O4 -58.1(4) . . . . ?
O5 C40 C41 O6 -56.5(5) . . . . ?
C30 C28 N1 C25 -109.0(5) . . . . ?
C29 C28 N1 C25 122.6(5) . . . . ?
C30 C28 N1 P2 59.8(6) . . . . ?
C29 C28 N1 P2 -68.5(6) . . . . ?
C26 C25 N1 C28 -63.7(6) . . . . ?
C27 C25 N1 C28 62.8(6) . . . . ?
C26 C25 N1 P2 128.1(4) . . . . ?
C27 C25 N1 P2 -105.4(4) . . . . ?
C8 C1 P1 C14 39.6(5) . . . . ?
C2 C1 P1 C14 -140.3(4) . . . . ?
C8 C1 P1 C14A 39.2(6) . . . . ?
C2 C1 P1 C14A -140.7(5) . . . . ?
C8 C1 P1 P2 -61.3(4) . . . . ?
C2 C1 P1 P2 118.8(3) . . . . ?
C28 N1 P2 C18 124.8(4) . . . . ?
C25 N1 P2 C18 -67.1(4) . . . . ?
C28 N1 P2 P1 -126.5(4) . . . . ?
C25 N1 P2 P1 41.6(4) . . . . ?
C19 C18 P2 N1 163.4(3) . . . . ?
C23 C18 P2 N1 -28.7(4) . . . . ?
C19 C18 P2 P1 55.8(3) . . . . ?
C23 C18 P2 P1 -136.2(3) . . . . ?
C37 C36 O3 C35 -171.3(3) . . . . ?
C37 C36 O3 Li1 43.7(4) . . . . ?
C36 C37 O4 C38 -172.4(3) . . . . ?
C36 C37 O4 Li1 42.4(4) . . . . ?
C41 C40 O5 C39 -169.6(4) . . . . ?
C41 C40 O5 Li1 35.9(5) . . . . ?
C40 C41 O6 C42 -176.1(4) . . . . ?
C40 C41 O6 Li1 48.0(4) . . . . ?
C1 P1 C14 C15 65.2(9) . . . . ?
P2 P1 C14 C15 178.9(8) . . . . ?
P1 C14 C15 C16 -178.1(9) . . . . ?
C14 C15 C16 C17 65.1(16) . . . . ?
C31 O1 C32 C33 -164.5(16) . . . . ?
Li1 O1 C32 C33 22.3(18) . . . . ?
C34 O2 C33 C32 -173.2(10) . . . . ?
Li1 O2 C33 C32 44.5(16) . . . . ?
O1 C32 C33 O2 -44.0(19) . . . . ?
P1 C14A C15A C16A 56.2(19) . . . . ?
C14A C15A C16A C17A 64.4(19) . . . . ?
C31A O1A C32A C33A 142(7) . . . . ?
Li1 O1A C32A C33A -4(8) . . . . ?
C34A O2A C33A C32A -163(5) . . . . ?
Li1 O2A C33A C32A -39(6) . . . . ?
O1A C32A C33A O2A 28(9) . . . . ?
