#------------------------------------------------------------------------------
#$Date: 2026-05-20 00:57:05 +0200 (Wed 20 de May de 2026) $
#$Revision: 305999 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721038.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_7721038
loop_
_publ_author_name
'Zhao, Yunze'
'Zhang, Jianfeng'
'Li, Sai'
'Schwedtmann, Kevin'
'Wenzel, Marco'
'Doert, Thomas'
'Xing, Huifang'
'Yang, Liangrong'
'Weigand, Jan J.'
_publ_section_title
;
 Spacer-Tuned Diphosphine Dioxides as Preorganised Co-Ligands for
 Synergistic Lithium Extraction with β-Diketonates †
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00738D
_journal_year                    2026
_chemical_formula_moiety         'C35 H30 F3 Li O5 P2'
_chemical_formula_sum            'C35 H30 F3 Li O5 P2'
_chemical_formula_weight         656.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2026-03-12
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2026-03-17 deposited with the CCDC.	2026-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.060(3)
_cell_angle_beta                 102.209(3)
_cell_angle_gamma                112.235(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1389(4)
_cell_length_b                   11.9692(4)
_cell_length_c                   14.6521(5)
_cell_measurement_reflns_used    15945
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      33.4610
_cell_measurement_theta_min      2.1910
_cell_volume                     1586.14(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.127a 64-bit (release 16-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_detector_type            'Eiger2 1M'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -12.90   0.30    3.00    --  -14.86 112.00 -21.00   97
  2  ω     12.00  75.00   0.30    3.00    --   14.70  57.00   0.00  210
  3  ω    -50.00  28.00   0.30    3.00    --   14.70 -57.00 120.00  260
  4  ω      8.00  33.80   0.30    3.00    --   14.70 -99.00 -90.00   86
  5  ω     11.00  82.10   0.30    3.00    --   14.70  38.00 -60.00  237
  6  ω      5.00  31.10   0.30    3.00    --   14.70 -99.00   0.00   87
  7  ω    -69.00   3.00   0.30    3.00    --  -14.86 -77.00  90.00  240
  8  ω    -79.00  -1.00   0.30    3.00    --  -14.86 -57.00 -30.00  260
  9  ω    -74.00 -48.20   0.30    3.00    --  -14.86 178.00 -60.00   86
 10  ω    -88.00 -46.00   0.30    3.00    --  -14.86 178.00  90.00  140
 11  ω    -75.00 -41.10   0.30    3.00    --  -14.86 178.00  60.00  113
 12  ω    -64.00   8.00   0.30    3.00    --  -14.86 -77.00-150.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Eiger2 1M'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0424785000
_diffrn_orient_matrix_UB_12      0.0630045000
_diffrn_orient_matrix_UB_13      0.0183846000
_diffrn_orient_matrix_UB_21      0.0085043000
_diffrn_orient_matrix_UB_22      0.0111180000
_diffrn_orient_matrix_UB_23      -0.0457608000
_diffrn_orient_matrix_UB_31      -0.0651372000
_diffrn_orient_matrix_UB_32      0.0110758000
_diffrn_orient_matrix_UB_33      -0.0095532000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32586
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.085
_diffrn_reflns_theta_min         2.159
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         11086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0588P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7773
_reflns_number_total             11086
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00738d2.cif
_cod_data_source_block           jjw1837
_cod_original_cell_volume        1586.14(10)
_cod_database_code               7721038
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C35H30F3LiO5P2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.955
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.734
_oxdiff_exptl_absorpt_empirical_full_min 0.627
loop_
_space_group_symop_operation_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
P1 P 0.15862(4) 0.68536(3) 0.46979(2) 0.01988(8) Uani 1 1 d . . . . .
P2 P 0.18378(4) 0.50395(3) 0.32334(2) 0.02117(8) Uani 1 1 d . . . . .
F1 F 0.73387(10) 0.93759(9) 0.91263(6) 0.0445(2) Uani 1 1 d . . . . .
F2 F 0.53760(11) 0.96792(8) 0.90447(7) 0.0492(3) Uani 1 1 d . . . . .
F3 F 0.60466(11) 0.87281(8) 1.01075(6) 0.0451(2) Uani 1 1 d . . . . .
O1 O 0.49507(12) 0.78345(9) 0.76426(7) 0.0350(2) Uani 1 1 d . . . . .
O2 O 0.31042(12) 0.53412(9) 0.73634(6) 0.0338(2) Uani 1 1 d . . . . .
O3 O 0.23240(10) 0.65381(8) 0.55698(6) 0.02561(19) Uani 1 1 d . . . . .
O4 O 0.31971(10) 0.51492(8) 0.39364(6) 0.0270(2) Uani 1 1 d . . . . .
O5 O 0.49208(13) 0.60603(10) 0.58181(8) 0.0345(2) Uani 1 1 d . . . . .
H5A H 0.441(2) 0.5802(18) 0.5273(16) 0.057(6) Uiso 1 1 d . . . . .
H5B H 0.550(2) 0.5711(17) 0.5933(13) 0.050(5) Uiso 1 1 d . . . . .
C1 C 0.59508(16) 0.88503(13) 0.92012(9) 0.0297(3) Uani 1 1 d . . . . .
C2 C 0.50442(15) 0.76626(12) 0.84862(9) 0.0261(3) Uani 1 1 d . . . . .
C3 C 0.44329(16) 0.65972(12) 0.88394(9) 0.0281(3) Uani 1 1 d . . . . .
H3 H 0.466852 0.662332 0.950570 0.034 Uiso 1 1 calc R U . . .
C4 C 0.34668(15) 0.54644(12) 0.82480(9) 0.0261(3) Uani 1 1 d . . . . .
C5 C 0.27971(16) 0.43575(12) 0.86855(9) 0.0280(3) Uani 1 1 d . . . . .
C6 C 0.20515(19) 0.32173(13) 0.80883(11) 0.0392(4) Uani 1 1 d . . . . .
H6 H 0.204074 0.315947 0.743659 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1333(2) 0.21791(15) 0.84407(13) 0.0483(4) Uani 1 1 d . . . . .
H7 H 0.084162 0.141082 0.803127 0.058 Uiso 1 1 calc R U . . .
C8 C 0.1325(2) 0.22494(16) 0.93839(13) 0.0468(4) Uani 1 1 d . . . . .
H8 H 0.081348 0.153561 0.962091 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2060(2) 0.33554(15) 0.99758(12) 0.0437(4) Uani 1 1 d . . . . .
H9 H 0.206649 0.340394 1.062686 0.052 Uiso 1 1 calc R U . . .
C10 C 0.27927(18) 0.44031(14) 0.96334(10) 0.0360(3) Uani 1 1 d . . . . .
H10 H 0.329898 0.516278 1.005311 0.043 Uiso 1 1 calc R U . . .
C11 C 0.02270(14) 0.73917(11) 0.49164(8) 0.0217(2) Uani 1 1 d . . . . .
C12 C 0.07640(16) 0.84699(12) 0.55767(10) 0.0300(3) Uani 1 1 d . . . . .
H12 H 0.179192 0.888365 0.586298 0.036 Uiso 1 1 calc R U . . .
C13 C -0.02056(18) 0.89293(13) 0.58100(10) 0.0347(3) Uani 1 1 d . . . . .
H13 H 0.016012 0.966712 0.624937 0.042 Uiso 1 1 calc R U . . .
C14 C -0.16996(17) 0.83229(14) 0.54087(10) 0.0341(3) Uani 1 1 d . . . . .
H14 H -0.236084 0.864143 0.557404 0.041 Uiso 1 1 calc R U . . .
C15 C -0.22377(16) 0.72527(14) 0.47667(10) 0.0337(3) Uani 1 1 d . . . . .
H15 H -0.326904 0.683537 0.449351 0.040 Uiso 1 1 calc R U . . .
C16 C -0.12756(15) 0.67829(12) 0.45180(9) 0.0272(3) Uani 1 1 d . . . . .
H16 H -0.164904 0.604648 0.407611 0.033 Uiso 1 1 calc R U . . .
C17 C 0.28316(14) 0.80259(11) 0.42242(8) 0.0226(2) Uani 1 1 d . . . . .
C18 C 0.43293(15) 0.82776(11) 0.44729(9) 0.0260(3) Uani 1 1 d . . . . .
H18 H 0.470022 0.786635 0.492453 0.031 Uiso 1 1 calc R U . . .
C19 C 0.52791(16) 0.91274(13) 0.40621(10) 0.0322(3) Uani 1 1 d . . . . .
H19 H 0.629933 0.928811 0.422656 0.039 Uiso 1 1 calc R U . . .
C20 C 0.47557(17) 0.97440(13) 0.34148(10) 0.0343(3) Uani 1 1 d . . . . .
H20 H 0.541585 1.033132 0.313989 0.041 Uiso 1 1 calc R U . . .
C21 C 0.32684(18) 0.95050(14) 0.31676(11) 0.0364(3) Uani 1 1 d . . . . .
H21 H 0.290625 0.992731 0.272190 0.044 Uiso 1 1 calc R U . . .
C22 C 0.23102(16) 0.86517(13) 0.35693(10) 0.0309(3) Uani 1 1 d . . . . .
H22 H 0.128975 0.848992 0.339869 0.037 Uiso 1 1 calc R U . . .
C23 C 0.06286(14) 0.55483(11) 0.37443(8) 0.0218(2) Uani 1 1 d . . . . .
H23A H -0.000120 0.576442 0.323623 0.026 Uiso 1 1 calc R U . . .
H23B H -0.002786 0.485776 0.398832 0.026 Uiso 1 1 calc R U . . .
C24 C 0.22848(15) 0.59108(12) 0.23055(9) 0.0254(3) Uani 1 1 d . . . . .
C25 C 0.11948(19) 0.59560(16) 0.15699(11) 0.0394(4) Uani 1 1 d . . . . .
H25 H 0.018409 0.552114 0.154860 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1583(2) 0.66340(18) 0.08699(12) 0.0478(4) Uani 1 1 d . . . . .
H26 H 0.083626 0.665692 0.036485 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3048(2) 0.72771(15) 0.09016(11) 0.0457(4) Uani 1 1 d . . . . .
H27 H 0.330742 0.776139 0.042932 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4125(2) 0.72198(16) 0.16093(11) 0.0457(4) Uani 1 1 d . . . . .
H28 H 0.513255 0.765085 0.162118 0.055 Uiso 1 1 calc R U . . .
C29 C 0.37521(17) 0.65308(14) 0.23149(10) 0.0346(3) Uani 1 1 d . . . . .
H29 H 0.450526 0.648641 0.280302 0.042 Uiso 1 1 calc R U . . .
C30 C 0.07124(15) 0.34944(11) 0.26394(8) 0.0245(3) Uani 1 1 d . . . . .
C31 C 0.14355(16) 0.27615(12) 0.24204(10) 0.0291(3) Uani 1 1 d . . . . .
H31 H 0.248063 0.306781 0.261969 0.035 Uiso 1 1 calc R U . . .
C32 C 0.06267(18) 0.15882(13) 0.19124(10) 0.0362(3) Uani 1 1 d . . . . .
H32 H 0.112030 0.109086 0.176734 0.043 Uiso 1 1 calc R U . . .
C33 C -0.0883(2) 0.11406(14) 0.16178(11) 0.0424(4) Uani 1 1 d . . . . .
H33 H -0.142809 0.034397 0.125488 0.051 Uiso 1 1 calc R U . . .
C34 C -0.16104(19) 0.18454(15) 0.18477(14) 0.0485(4) Uani 1 1 d . . . . .
H34 H -0.265709 0.152460 0.165917 0.058 Uiso 1 1 calc R U . . .
C35 C -0.08123(17) 0.30236(13) 0.23545(12) 0.0389(4) Uani 1 1 d . . . . .
H35 H -0.131580 0.350927 0.250658 0.047 Uiso 1 1 calc R U . . .
Li1 Li 0.3858(3) 0.6532(2) 0.65909(15) 0.0293(5) 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'
F F 0.0171 0.0103 '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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 5 0.0610
0 2 -5 0.0610
-5 2 2 0.1119
5 -2 -2 0.1119
0 -5 -1 0.0934
0 5 1 0.0934
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
O3 P1 C11 111.28(5) . . ?
O3 P1 C17 113.56(6) . . ?
O3 P1 C23 112.41(5) . . ?
C11 P1 C23 106.61(6) . . ?
C17 P1 C11 106.60(6) . . ?
C17 P1 C23 105.92(6) . . ?
O4 P2 C23 113.83(5) . . ?
O4 P2 C24 111.21(6) . . ?
O4 P2 C30 112.96(6) . . ?
C24 P2 C23 107.36(6) . . ?
C30 P2 C23 105.63(6) . . ?
C30 P2 C24 105.28(6) . . ?
C2 O1 Li1 122.27(12) . . ?
C4 O2 Li1 127.44(12) . . ?
P1 O3 Li1 160.20(10) . . ?
H5A O5 H5B 109.2(18) . . ?
Li1 O5 H5A 110.1(14) . . ?
Li1 O5 H5B 131.0(13) . . ?
F1 C1 C2 112.03(10) . . ?
F2 C1 F1 105.80(12) . . ?
F2 C1 C2 110.71(11) . . ?
F3 C1 F1 106.24(11) . . ?
F3 C1 F2 106.35(11) . . ?
F3 C1 C2 115.11(12) . . ?
O1 C2 C1 112.54(12) . . ?
O1 C2 C3 129.79(12) . . ?
C3 C2 C1 117.65(11) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.76(12) . . ?
C4 C3 H3 118.6 . . ?
O2 C4 C3 123.07(12) . . ?
O2 C4 C5 117.22(12) . . ?
C3 C4 C5 119.68(11) . . ?
C6 C5 C4 117.97(12) . . ?
C10 C5 C4 123.90(12) . . ?
C10 C5 C6 118.01(14) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.51(15) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.47(15) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.57(16) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.58(15) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.85(14) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 P1 115.88(10) . . ?
C16 C11 P1 124.45(9) . . ?
C16 C11 C12 119.58(11) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.85(13) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.34(13) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.11(12) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.28(14) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 119.81(12) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 P1 119.86(9) . . ?
C18 C17 C22 119.21(12) . . ?
C22 C17 P1 120.85(10) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.95(12) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.54(13) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.90(13) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.96(13) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.44(13) . . ?
C21 C22 H22 119.8 . . ?
P1 C23 P2 114.49(7) . . ?
P1 C23 H23A 108.6 . . ?
P1 C23 H23B 108.6 . . ?
P2 C23 H23A 108.6 . . ?
P2 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 P2 121.73(11) . . ?
C29 C24 P2 119.06(11) . . ?
C29 C24 C25 119.19(13) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.01(16) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.29(16) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.18(15) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.21(17) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.08(15) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 P2 117.48(10) . . ?
C35 C30 P2 123.38(9) . . ?
C35 C30 C31 119.07(12) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.98(13) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.39(13) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.14(14) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.99(16) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 120.39(13) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
O1 Li1 O2 94.10(10) . . ?
O1 Li1 O3 124.52(12) . . ?
O1 Li1 H5A 134.3(5) . . ?
O2 Li1 O3 111.95(13) . . ?
O2 Li1 H5A 115.2(5) . . ?
O3 Li1 H5A 77.7(5) . . ?
O5 Li1 O1 118.22(14) . . ?
O5 Li1 O2 112.38(12) . . ?
O5 Li1 O3 96.45(11) . . ?
O5 Li1 H5A 19.4(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
P1 O3 1.4873(9) . ?
P1 C11 1.8016(12) . ?
P1 C17 1.7925(13) . ?
P1 C23 1.8180(12) . ?
P2 O4 1.4903(9) . ?
P2 C23 1.8229(12) . ?
P2 C24 1.8013(13) . ?
P2 C30 1.7984(13) . ?
F1 C1 1.3390(17) . ?
F2 C1 1.3379(16) . ?
F3 C1 1.3334(16) . ?
O1 C2 1.2572(15) . ?
O1 Li1 1.914(2) . ?
O2 C4 1.2518(15) . ?
O2 Li1 1.915(3) . ?
O3 Li1 1.919(2) . ?
O5 H5A 0.82(2) . ?
O5 H5B 0.84(2) . ?
O5 Li1 1.910(2) . ?
C1 C2 1.5350(19) . ?
C2 C3 1.3816(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.4207(19) . ?
C4 C5 1.5003(19) . ?
C5 C6 1.404(2) . ?
C5 C10 1.3871(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.4023(17) . ?
C11 C16 1.3843(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3821(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.3917(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.3906(18) . ?
C17 C22 1.3957(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3837(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.391(2) . ?
C24 C29 1.385(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.364(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.3988(17) . ?
C30 C35 1.384(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.3859(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(2) . ?
C35 H35 0.9500 . ?
Li1 H5A 2.32(2) . ?
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
P1 C11 C12 C13 -178.02(11) . . . . ?
P1 C11 C16 C15 177.20(10) . . . . ?
P1 C17 C18 C19 175.91(10) . . . . ?
P1 C17 C22 C21 -176.32(11) . . . . ?
P2 C24 C25 C26 -179.91(12) . . . . ?
P2 C24 C29 C28 -179.42(11) . . . . ?
P2 C30 C31 C32 -176.10(11) . . . . ?
P2 C30 C35 C34 176.05(14) . . . . ?
F1 C1 C2 O1 -60.53(16) . . . . ?
F1 C1 C2 C3 121.06(14) . . . . ?
F2 C1 C2 O1 57.30(16) . . . . ?
F2 C1 C2 C3 -121.10(14) . . . . ?
F3 C1 C2 O1 177.94(12) . . . . ?
F3 C1 C2 C3 -0.47(18) . . . . ?
O1 C2 C3 C4 -3.8(2) . . . . ?
O2 C4 C5 C6 12.23(19) . . . . ?
O2 C4 C5 C10 -163.66(13) . . . . ?
O3 P1 C11 C12 62.49(11) . . . . ?
O3 P1 C11 C16 -114.05(11) . . . . ?
O3 P1 C17 C18 19.92(11) . . . . ?
O3 P1 C17 C22 -163.32(10) . . . . ?
O3 P1 C23 P2 -69.77(8) . . . . ?
O4 P2 C23 P1 35.87(9) . . . . ?
O4 P2 C24 C25 -179.54(11) . . . . ?
O4 P2 C24 C29 1.82(12) . . . . ?
O4 P2 C30 C31 -36.91(12) . . . . ?
O4 P2 C30 C35 146.17(12) . . . . ?
C1 C2 C3 C4 174.26(12) . . . . ?
C2 C3 C4 O2 0.6(2) . . . . ?
C2 C3 C4 C5 -177.49(12) . . . . ?
C3 C4 C5 C6 -169.59(13) . . . . ?
C3 C4 C5 C10 14.5(2) . . . . ?
C4 C5 C6 C7 -175.86(14) . . . . ?
C4 C5 C10 C9 175.20(14) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C6 C5 C10 C9 -0.7(2) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C9 C10 C5 0.1(3) . . . . ?
C10 C5 C6 C7 0.3(2) . . . . ?
C11 P1 O3 Li1 -123.9(3) . . . . ?
C11 P1 C17 C18 142.81(10) . . . . ?
C11 P1 C17 C22 -40.43(12) . . . . ?
C11 P1 C23 P2 168.05(6) . . . . ?
C11 C12 C13 C14 1.0(2) . . . . ?
C12 C11 C16 C15 0.8(2) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C11 0.0(2) . . . . ?
C16 C11 C12 C13 -1.3(2) . . . . ?
C17 P1 O3 Li1 -3.6(3) . . . . ?
C17 P1 C11 C12 -61.83(11) . . . . ?
C17 P1 C11 C16 121.63(11) . . . . ?
C17 P1 C23 P2 54.79(8) . . . . ?
C17 C18 C19 C20 0.9(2) . . . . ?
C18 C17 C22 C21 0.5(2) . . . . ?
C18 C19 C20 C21 -0.5(2) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C20 C21 C22 C17 -0.1(2) . . . . ?
C22 C17 C18 C19 -0.90(18) . . . . ?
C23 P1 O3 Li1 116.6(3) . . . . ?
C23 P1 C11 C12 -174.62(10) . . . . ?
C23 P1 C11 C16 8.84(13) . . . . ?
C23 P1 C17 C18 -103.91(10) . . . . ?
C23 P1 C17 C22 72.84(11) . . . . ?
C23 P2 C24 C25 -54.42(12) . . . . ?
C23 P2 C24 C29 126.94(11) . . . . ?
C23 P2 C30 C31 -161.95(10) . . . . ?
C23 P2 C30 C35 21.13(14) . . . . ?
C24 P2 C23 P1 -87.66(8) . . . . ?
C24 P2 C30 C31 84.63(11) . . . . ?
C24 P2 C30 C35 -92.29(13) . . . . ?
C24 C25 C26 C27 -0.6(2) . . . . ?
C25 C24 C29 C28 1.9(2) . . . . ?
C25 C26 C27 C28 1.9(3) . . . . ?
C26 C27 C28 C29 -1.3(2) . . . . ?
C27 C28 C29 C24 -0.6(2) . . . . ?
C29 C24 C25 C26 -1.3(2) . . . . ?
C30 P2 C23 P1 160.37(7) . . . . ?
C30 P2 C24 C25 57.79(12) . . . . ?
C30 P2 C24 C29 -120.85(11) . . . . ?
C30 C31 C32 C33 0.3(2) . . . . ?
C31 C30 C35 C34 -0.8(2) . . . . ?
C31 C32 C33 C34 -1.7(3) . . . . ?
C32 C33 C34 C35 1.9(3) . . . . ?
C33 C34 C35 C30 -0.6(3) . . . . ?
C35 C30 C31 C32 1.0(2) . . . . ?
Li1 O1 C2 C1 -178.75(11) . . . . ?
Li1 O1 C2 C3 -0.6(2) . . . . ?
Li1 O2 C4 C3 6.6(2) . . . . ?
Li1 O2 C4 C5 -175.33(12) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 -1.9994 4.9984 -0.0341 -0.2510 -0.0699
0.0002 1.9994 -4.9984 0.0341 0.2510 0.0699
-5.0000 1.9989 1.9986 -0.0497 -0.1118 0.3287
5.0000 -1.9989 -1.9986 0.0497 0.1118 -0.3287
-0.0078 -5.0005 -0.9997 -0.3338 -0.0099 -0.0453
0.0078 5.0005 0.9997 0.3338 0.0099 0.0453
