# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jjw1837
_database_code_depnum_ccdc_archive 'CCDC 2538696'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-03-17 deposited with the CCDC.	2026-05-18 downloaded from the CCDC.
;
_audit_creation_date             2026-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H30 F3 Li O5 P2'
_chemical_formula_sum            'C35 H30 F3 Li O5 P2'
_chemical_formula_weight         656.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C35H30F3LiO5P2
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1389(4)
_cell_length_b                   11.9692(4)
_cell_length_c                   14.6521(5)
_cell_angle_alpha                94.060(3)
_cell_angle_beta                 102.209(3)
_cell_angle_gamma                112.235(3)
_cell_volume                     1586.14(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15945
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      33.4610
_cell_measurement_theta_min      2.1910
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.955
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
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

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.122
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7773
_reflns_number_total             11086
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.045
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jjw1835
_database_code_depnum_ccdc_archive 'CCDC 2538695'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2026-03-17 deposited with the CCDC.	2026-05-18 downloaded from the CCDC.
;
_audit_creation_date             2026-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H30 F3 Li O4 P2, 0.75(H2 O), 0.087(C1 H2 Cl2)'
_chemical_formula_sum            'C36.08 H31.67 Cl0.18 F3 Li O4.75 P2'
_chemical_formula_weight         673.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36.1Cl0.2F3H31.7LiO4.8P2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5215(7)
_cell_length_b                   12.7280(6)
_cell_length_c                   13.3509(6)
_cell_angle_alpha                64.326(5)
_cell_angle_beta                 89.184(4)
_cell_angle_gamma                65.971(5)
_cell_volume                     1717.20(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9173
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2560
_cell_measurement_theta_min      3.7400
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.736
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             698
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 5 0.0243
0 2 -5 0.0243
-5 -2 -1 0.0963
5 2 1 0.0963
0 -5 -3 0.0258
0 5 3 0.0258

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
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
0.0000 -2.0000 4.9999 -0.0987 0.0025 -0.8306
-0.0000 2.0000 -4.9999 0.0987 -0.0025 0.8306
-5.0000 -2.0000 -0.9998 0.4260 -0.4558 0.0708
5.0000 2.0000 0.9998 -0.4260 0.4558 -0.0708
-0.0000 -5.0000 -3.0002 -0.4691 -0.4546 -0.1181
0.0000 5.0000 3.0002 0.4691 0.4546 0.1181

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17731
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.631
_diffrn_reflns_theta_min         3.747
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -62.00   0.50    5.00    --  -38.50 -19.00 -19.00   72
  2  ω    -75.00  40.00   0.50    5.00    --  -38.50  19.00 148.00  230
  3  ω     88.00 121.00   0.50    5.00    --   42.50  19.00 148.00   66
  4  ω     -4.00  22.00   0.50    5.00    --   42.50 -19.00 -19.00   52
  5  ω     33.00  87.00   0.50   20.00    --  111.00 -19.00 -19.00  108
  6  ω     76.00 129.00   0.50   20.00    --  111.00  19.00 148.00  106
  7  ω    -86.00  -8.00   0.50    5.00    --  -38.50 125.00 150.00  156
  8  ω     27.00  95.00   0.50    5.00    --   42.50-125.00  60.00  136
  9  ω     35.00  62.00   0.50    5.00    --   42.50  38.00-180.00   54
 10  ω      6.00  78.00   0.50    5.00    --   42.50 -99.00 -90.00  144
 11  ω     71.00 114.00   0.50    5.00    --   42.50  38.00-180.00   86
 12  ω     59.00 103.00   0.50   20.00    --  111.00-125.00  30.00   88
 13  ω     77.00 104.00   0.50   20.00    --  111.00 -61.00  60.00   54
 14  ω     72.00 107.00   0.50   20.00    --  111.00 -94.00  30.00   70
 15  ω     71.00 106.00   0.50   20.00    --  111.00 -94.00  90.00   70
 16  ω     49.00  76.00   0.50   20.00    --  111.00 -15.00  90.00   54
 17  ω     38.00  91.00   0.50   20.00    --  111.00 -30.00  90.00  106
 18  ω    112.00 139.00   0.50   20.00    --  111.00 -77.00 -30.00   54
 19  ω     32.00 107.00   0.50   20.00    --  111.00 -94.00 150.00  150
 20  ω    103.00 135.00   0.50   20.00    --  111.00 -45.00-180.00   64
 21  ω     43.00 122.00   0.50   20.00    --  111.00 -45.00   0.00  158
 22  ω     56.00  83.00   0.50   20.00    --  111.00-125.00   0.00   54
 23  ω     31.00 107.00   0.50   20.00    --  111.00 -94.00 -90.00  152
 24  ω     56.00 106.00   0.50   20.00    --  111.00 -94.00-180.00  100
 25  ω     31.00 156.00   0.50   20.00    --  111.00 -15.00-150.00  250
 26  ω     78.00 154.00   0.50   20.00    --  111.00 -15.00  90.00  152
 27  ω    105.00 132.00   0.50   20.00    --  111.00  30.00  30.00   54
 28  ω     40.00  71.00   0.50   20.00    --  111.00 -45.00-180.00   62
 29  ω     61.00 107.00   0.50   20.00    --  111.00 -94.00 -60.00   92
 30  ω     40.00  69.00   0.50   20.00    --  111.00 -77.00 -30.00   58
 31  ω     30.00  64.00   0.50   20.00    --  111.00 -94.00  30.00   68
 32  ω     78.00 106.00   0.50   20.00    --  111.00 -94.00   0.00   56
 33  ω    125.00 150.00   0.50   20.00    --  111.00  45.00 -90.00   50
 34  ω     31.00 107.00   0.50   20.00    --  111.00 -94.00-150.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1221580000
_diffrn_orient_matrix_UB_12      0.0852181000
_diffrn_orient_matrix_UB_13      0.0143463000
_diffrn_orient_matrix_UB_21      0.0559849000
_diffrn_orient_matrix_UB_22      0.0730818000
_diffrn_orient_matrix_UB_23      0.0297401000
_diffrn_orient_matrix_UB_31      -0.0286728000
_diffrn_orient_matrix_UB_32      0.0994264000
_diffrn_orient_matrix_UB_33      -0.1263454000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6306
_reflns_number_total             7105
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.132a 64-bit (release 05-08-2024))'
_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 n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.036
_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)+(0.0799P)²+0.6330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1378
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(Cl1)=Sof(Cl2)=Sof(C37)=Sof(H37A)=Sof(H37B)=FVAR(1)
 Fixed Sof: O5(0.75) H5A(0.75) H5B(0.75)
3.a Free rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C36(H36A,H36B), C37(H37A,H37B)
3.c 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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.17021(4) 0.40072(4) 0.61813(3) 0.02154(12) Uani 1 1 d . . . . .
P2 P 0.56205(4) 0.29249(4) 0.55272(4) 0.02100(12) Uani 1 1 d . . . . .
F1 F 0.31391(16) 0.70742(17) 0.06659(12) 0.0561(4) Uani 1 1 d . . . . .
F2 F 0.15993(19) 0.72604(17) -0.02020(11) 0.0687(6) Uani 1 1 d . . . . .
F3 F 0.14376(19) 0.80791(15) 0.09203(15) 0.0695(5) Uani 1 1 d . . . . .
O1 O 0.26948(13) 0.56345(13) 0.27202(11) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.24398(13) 0.33124(14) 0.34741(11) 0.0306(3) Uani 1 1 d . . . . .
O3 O 0.25115(12) 0.41532(13) 0.53530(11) 0.0263(3) Uani 1 1 d . . . . .
O4 O 0.48365(11) 0.29901(13) 0.46424(11) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.2078(3) 0.7053(2) 0.07927(19) 0.0446(6) Uani 1 1 d . . . . .
C2 C 0.22276(19) 0.57854(19) 0.18180(15) 0.0295(4) Uani 1 1 d . . . . .
C3 C 0.1864(2) 0.4994(2) 0.16064(16) 0.0343(4) Uani 1 1 d . . . . .
H3 H 0.149217 0.529479 0.085606 0.041 Uiso 1 1 calc R U . . .
C4 C 0.20206(16) 0.37582(18) 0.24561(15) 0.0239(3) Uani 1 1 d . . . . .
C5 C 0.16689(17) 0.29257(18) 0.21410(15) 0.0258(4) Uani 1 1 d . . . . .
C6 C 0.16910(17) 0.17958(19) 0.30133(16) 0.0272(4) Uani 1 1 d . . . . .
H6 H 0.193114 0.157347 0.377828 0.033 Uiso 1 1 calc R U . . .
C7 C 0.13683(18) 0.09917(19) 0.27823(17) 0.0313(4) Uani 1 1 d . . . . .
H7 H 0.136909 0.023651 0.338697 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1044(2) 0.1289(2) 0.16671(19) 0.0358(4) Uani 1 1 d . . . . .
H8 H 0.082898 0.073587 0.150560 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1035(2) 0.2400(2) 0.07915(19) 0.0413(5) Uani 1 1 d . . . . .
H9 H 0.082264 0.260141 0.002746 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1335(2) 0.3224(2) 0.10235(17) 0.0356(5) Uani 1 1 d . . . . .
H10 H 0.131191 0.399118 0.041767 0.043 Uiso 1 1 calc R U . . .
C11 C 0.18267(17) 0.23790(18) 0.68555(15) 0.0269(4) Uani 1 1 d . . . . .
C12 C 0.1345(2) 0.1954(2) 0.78237(17) 0.0401(5) Uani 1 1 d . . . . .
H12 H 0.095725 0.251905 0.813908 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1439(3) 0.0702(3) 0.83193(19) 0.0501(6) Uani 1 1 d . . . . .
H13 H 0.111188 0.040888 0.897431 0.060 Uiso 1 1 calc R U . . .
C14 C 0.2005(2) -0.0118(2) 0.7861(2) 0.0491(6) Uani 1 1 d . . . . .
H14 H 0.207035 -0.097528 0.820669 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2481(2) 0.0297(2) 0.6901(2) 0.0450(5) Uani 1 1 d . . . . .
H15 H 0.287262 -0.027386 0.659184 0.054 Uiso 1 1 calc R U . . .
C16 C 0.23804(18) 0.1554(2) 0.63947(19) 0.0340(4) Uani 1 1 d . . . . .
H16 H 0.269305 0.184796 0.572996 0.041 Uiso 1 1 calc R U . . .
C17 C 0.20472(17) 0.43214(19) 0.72922(15) 0.0255(4) Uani 1 1 d . . . . .
C18 C 0.32057(19) 0.3540(2) 0.79450(17) 0.0357(4) Uani 1 1 d . . . . .
H18 H 0.373459 0.282299 0.784336 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3583(2) 0.3807(3) 0.87367(19) 0.0427(5) Uani 1 1 d . . . . .
H19 H 0.436976 0.327655 0.917765 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2804(2) 0.4860(2) 0.88839(18) 0.0401(5) Uani 1 1 d . . . . .
H20 H 0.306582 0.505449 0.941757 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1652(2) 0.5622(2) 0.82582(17) 0.0372(5) Uani 1 1 d . . . . .
H21 H 0.112098 0.632641 0.837426 0.045 Uiso 1 1 calc R U . . .
C22 C 0.12693(19) 0.5358(2) 0.74573(16) 0.0306(4) Uani 1 1 d . . . . .
H22 H 0.047895 0.588401 0.702514 0.037 Uiso 1 1 calc R U . . .
C23 C 0.01490(16) 0.50845(18) 0.55093(15) 0.0257(4) Uani 1 1 d . . . . .
H23A H -0.036452 0.487947 0.606068 0.031 Uiso 1 1 calc R U . . .
H23B H -0.000530 0.599831 0.525043 0.031 Uiso 1 1 calc R U . . .
C24 C 0.57582(16) 0.16936(17) 0.69308(15) 0.0243(3) Uani 1 1 d . . . . .
C25 C 0.61886(18) 0.1685(2) 0.78935(16) 0.0305(4) Uani 1 1 d . . . . .
H25 H 0.640317 0.234651 0.781896 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6303(2) 0.0705(2) 0.89621(18) 0.0375(5) Uani 1 1 d . . . . .
H26 H 0.659384 0.069461 0.962090 0.045 Uiso 1 1 calc R U . . .
C27 C 0.5988(2) -0.0263(2) 0.90636(19) 0.0408(5) Uani 1 1 d . . . . .
H27 H 0.606905 -0.093392 0.979440 0.049 Uiso 1 1 calc R U . . .
C28 C 0.5563(2) -0.0255(2) 0.8117(2) 0.0394(5) Uani 1 1 d . . . . .
H28 H 0.535009 -0.091986 0.819557 0.047 Uiso 1 1 calc R U . . .
C29 C 0.54422(18) 0.0722(2) 0.70431(17) 0.0305(4) Uani 1 1 d . . . . .
H29 H 0.514573 0.072774 0.638873 0.037 Uiso 1 1 calc R U . . .
C30 C 0.71149(15) 0.25206(17) 0.52545(15) 0.0225(3) Uani 1 1 d . . . . .
C31 C 0.74131(17) 0.21298(19) 0.44183(15) 0.0270(4) Uani 1 1 d . . . . .
H31 H 0.681756 0.216084 0.395848 0.032 Uiso 1 1 calc R U . . .
C32 C 0.85823(19) 0.1696(2) 0.42618(17) 0.0322(4) Uani 1 1 d . . . . .
H32 H 0.878679 0.142947 0.369381 0.039 Uiso 1 1 calc R U . . .
C33 C 0.94518(18) 0.1651(2) 0.49293(17) 0.0317(4) Uani 1 1 d . . . . .
H33 H 1.025307 0.133866 0.482589 0.038 Uiso 1 1 calc R U . . .
C34 C 0.91600(17) 0.20579(19) 0.57494(17) 0.0291(4) Uani 1 1 d . . . . .
H34 H 0.975792 0.203487 0.619966 0.035 Uiso 1 1 calc R U . . .
C35 C 0.79859(17) 0.25013(18) 0.59101(16) 0.0269(4) Uani 1 1 d . . . . .
H35 H 0.778049 0.278927 0.646504 0.032 Uiso 1 1 calc R U . . .
C36 C 0.50811(16) 0.44418(16) 0.55855(14) 0.0225(3) Uani 1 1 d . . . . .
H36A H 0.430926 0.462727 0.584044 0.027 Uiso 1 1 calc R U . . .
H36B H 0.565631 0.437113 0.614019 0.027 Uiso 1 1 calc R U . . .
Li1 Li 0.3130(3) 0.4031(3) 0.4100(3) 0.0260(6) Uani 1 1 d . . . . .
O5 O 0.5057(3) 0.1065(3) 0.4021(3) 0.0694(8) Uani 0.75 1 d G . P . .
H5A H 0.492609 0.168283 0.420061 0.104 Uiso 0.75 1 d G U P . .
H5B H 0.570583 0.041475 0.449267 0.104 Uiso 0.75 1 d G U P . .
Cl1 Cl 0.4342(8) 0.5792(9) 0.0383(7) 0.065(3) Uani 0.087(2) 1 d . . P . .
Cl2 Cl 0.5562(11) 0.2990(9) 0.1575(9) 0.082(4) Uani 0.087(2) 1 d . . P . .
C37 C 0.496(2) 0.438(3) 0.168(3) 0.047(7) Uani 0.087(2) 1 d . . P . .
H37A H 0.558185 0.441815 0.209391 0.056 Uiso 0.087(2) 1 calc R U P . .
H37B H 0.432744 0.436611 0.213517 0.056 Uiso 0.087(2) 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.4927(12) . ?
P1 C11 1.8037(19) . ?
P1 C17 1.7943(19) . ?
P1 C23 1.8108(18) . ?
P2 O4 1.4992(13) . ?
P2 C24 1.8005(18) . ?
P2 C30 1.8049(17) . ?
P2 C36 1.8046(17) . ?
F1 C1 1.346(3) . ?
F2 C1 1.335(3) . ?
F3 C1 1.309(3) . ?
O1 C2 1.248(2) . ?
O1 Li1 1.929(3) . ?
O2 C4 1.247(2) . ?
O2 Li1 1.901(3) . ?
O3 Li1 1.874(3) . ?
O4 Li1 1.937(3) . ?
C1 C2 1.536(3) . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(3) . ?
C4 C5 1.505(2) . ?
C5 C6 1.394(3) . ?
C5 C10 1.394(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(3) . ?
C11 C16 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(3) . ?
C17 C22 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?
C22 H22 0.9500 . ?
C23 C23 1.539(3) 2_566 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.395(3) . ?
C24 C29 1.395(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(3) . ?
C30 C35 1.394(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(3) . ?
C35 H35 0.9500 . ?
C36 C36 1.534(3) 2_666 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O5 H5A 0.8713 . ?
O5 H5B 0.8700 . ?
Cl1 Cl2 2.425(15) 2_665 ?
Cl1 C37 1.74(3) . ?
Cl2 C37 1.69(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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 111.57(8) . . ?
O3 P1 C17 111.64(8) . . ?
O3 P1 C23 112.10(8) . . ?
C11 P1 C23 106.20(9) . . ?
C17 P1 C11 106.75(9) . . ?
C17 P1 C23 108.28(9) . . ?
O4 P2 C24 112.67(8) . . ?
O4 P2 C30 110.71(8) . . ?
O4 P2 C36 112.57(8) . . ?
C24 P2 C30 106.17(8) . . ?
C24 P2 C36 106.69(8) . . ?
C36 P2 C30 107.68(8) . . ?
C2 O1 Li1 120.13(15) . . ?
C4 O2 Li1 126.92(16) . . ?
P1 O3 Li1 153.54(13) . . ?
P2 O4 Li1 128.35(12) . . ?
F1 C1 C2 110.9(2) . . ?
F2 C1 F1 105.7(2) . . ?
F2 C1 C2 115.17(18) . . ?
F3 C1 F1 104.8(2) . . ?
F3 C1 F2 107.4(2) . . ?
F3 C1 C2 112.1(2) . . ?
O1 C2 C1 112.31(17) . . ?
O1 C2 C3 130.71(18) . . ?
C3 C2 C1 116.95(17) . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.13(18) . . ?
C4 C3 H3 118.4 . . ?
O2 C4 C3 123.03(17) . . ?
O2 C4 C5 117.24(16) . . ?
C3 C4 C5 119.73(16) . . ?
C6 C5 C4 118.09(16) . . ?
C6 C5 C10 118.66(18) . . ?
C10 C5 C4 123.25(17) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.03(18) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.02(18) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.51(19) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.27(19) . . ?
C9 C10 H10 119.9 . . ?
C12 C11 P1 120.64(16) . . ?
C16 C11 P1 119.49(14) . . ?
C16 C11 C12 119.86(19) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(2) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.3(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 P1 116.74(15) . . ?
C22 C17 P1 123.37(15) . . ?
C22 C17 C18 119.62(18) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.9(2) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
P1 C23 H23A 109.8 . . ?
P1 C23 H23B 109.8 . . ?
C23 C23 P1 109.51(16) 2_566 . ?
C23 C23 H23A 109.8 2_566 . ?
C23 C23 H23B 109.8 2_566 . ?
H23A C23 H23B 108.2 . . ?
C25 C24 P2 121.45(14) . . ?
C25 C24 C29 119.97(17) . . ?
C29 C24 P2 118.57(15) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.77(19) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.61(19) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.7(2) . . ?
C28 C29 H29 120.1 . . ?
C31 C30 P2 118.40(14) . . ?
C35 C30 P2 121.49(13) . . ?
C35 C30 C31 119.94(16) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.74(18) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.28(18) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.38(18) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.79(18) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 119.83(17) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
P2 C36 H36A 109.6 . . ?
P2 C36 H36B 109.6 . . ?
C36 C36 P2 110.37(15) 2_666 . ?
C36 C36 H36A 109.6 2_666 . ?
C36 C36 H36B 109.6 2_666 . ?
H36A C36 H36B 108.1 . . ?
O1 Li1 O4 113.62(16) . . ?
O2 Li1 O1 95.46(15) . . ?
O2 Li1 O4 112.52(17) . . ?
O3 Li1 O1 117.32(18) . . ?
O3 Li1 O2 112.57(16) . . ?
O3 Li1 O4 105.45(16) . . ?
H5A O5 H5B 104.4 . . ?
C37 Cl1 Cl2 149.8(11) . 2_665 ?
Cl1 C37 H37A 108.7 . . ?
Cl1 C37 H37B 108.7 . . ?
Cl2 C37 Cl1 114.2(18) . . ?
Cl2 C37 H37A 108.7 . . ?
Cl2 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?

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 O3 Li1 O1 107.3(3) . . . . ?
P1 O3 Li1 O2 -2.1(4) . . . . ?
P1 O3 Li1 O4 -125.1(3) . . . . ?
P1 C11 C12 C13 179.16(19) . . . . ?
P1 C11 C16 C15 -179.78(17) . . . . ?
P1 C17 C18 C19 173.10(17) . . . . ?
P1 C17 C22 C21 -172.88(15) . . . . ?
P2 C24 C25 C26 -178.82(16) . . . . ?
P2 C24 C29 C28 178.71(16) . . . . ?
P2 C30 C31 C32 -173.97(15) . . . . ?
P2 C30 C35 C34 173.53(14) . . . . ?
F1 C1 C2 O1 59.0(3) . . . . ?
F1 C1 C2 C3 -119.5(2) . . . . ?
F2 C1 C2 O1 179.0(2) . . . . ?
F2 C1 C2 C3 0.5(3) . . . . ?
F3 C1 C2 O1 -57.7(3) . . . . ?
F3 C1 C2 C3 123.8(2) . . . . ?
O1 C2 C3 C4 -2.5(4) . . . . ?
O2 C4 C5 C6 7.9(3) . . . . ?
O2 C4 C5 C10 -171.47(19) . . . . ?
O3 P1 C11 C12 166.33(16) . . . . ?
O3 P1 C11 C16 -15.13(19) . . . . ?
O3 P1 C17 C18 -58.61(17) . . . . ?
O3 P1 C17 C22 115.32(16) . . . . ?
O3 P1 C23 C23 51.92(19) . . . 2_566 ?
O4 P2 C24 C25 -163.76(15) . . . . ?
O4 P2 C24 C29 17.29(17) . . . . ?
O4 P2 C30 C31 -9.69(17) . . . . ?
O4 P2 C30 C35 174.97(14) . . . . ?
O4 P2 C36 C36 -55.14(18) . . . 2_666 ?
C1 C2 C3 C4 175.7(2) . . . . ?
C2 C3 C4 O2 4.0(3) . . . . ?
C2 C3 C4 C5 -176.25(19) . . . . ?
C3 C4 C5 C6 -171.90(18) . . . . ?
C3 C4 C5 C10 8.7(3) . . . . ?
C4 C5 C6 C7 179.45(17) . . . . ?
C4 C5 C10 C9 179.1(2) . . . . ?
C5 C6 C7 C8 1.6(3) . . . . ?
C6 C5 C10 C9 -0.2(3) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 C5 1.2(4) . . . . ?
C10 C5 C6 C7 -1.1(3) . . . . ?
C11 P1 O3 Li1 53.5(3) . . . . ?
C11 P1 C17 C18 63.56(17) . . . . ?
C11 P1 C17 C22 -122.51(16) . . . . ?
C11 P1 C23 C23 -70.16(18) . . . 2_566 ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C11 C16 C15 -1.2(3) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C11 1.0(3) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
C17 P1 O3 Li1 172.9(3) . . . . ?
C17 P1 C11 C12 44.11(19) . . . . ?
C17 P1 C11 C16 -137.35(16) . . . . ?
C17 P1 C23 C23 175.51(16) . . . 2_566 ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C17 C22 C21 0.9(3) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C22 C17 C18 C19 -1.1(3) . . . . ?
C23 P1 O3 Li1 -65.5(3) . . . . ?
C23 P1 C11 C12 -71.26(18) . . . . ?
C23 P1 C11 C16 107.29(16) . . . . ?
C23 P1 C17 C18 177.53(15) . . . . ?
C23 P1 C17 C22 -8.55(18) . . . . ?
C24 P2 O4 Li1 90.05(16) . . . . ?
C24 P2 C30 C31 112.90(15) . . . . ?
C24 P2 C30 C35 -62.44(17) . . . . ?
C24 P2 C36 C36 -179.21(16) . . . 2_666 ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C24 C29 C28 -0.3(3) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C28 C29 C24 0.2(3) . . . . ?
C29 C24 C25 C26 0.1(3) . . . . ?
C30 P2 O4 Li1 -151.23(15) . . . . ?
C30 P2 C24 C25 74.89(17) . . . . ?
C30 P2 C24 C29 -104.05(16) . . . . ?
C30 P2 C36 C36 67.17(18) . . . 2_666 ?
C30 C31 C32 C33 0.0(3) . . . . ?
C31 C30 C35 C34 -1.7(3) . . . . ?
C31 C32 C33 C34 -1.1(3) . . . . ?
C32 C33 C34 C35 0.8(3) . . . . ?
C33 C34 C35 C30 0.6(3) . . . . ?
C35 C30 C31 C32 1.4(3) . . . . ?
C36 P2 O4 Li1 -30.65(17) . . . . ?
C36 P2 C24 C25 -39.75(17) . . . . ?
C36 P2 C24 C29 141.30(15) . . . . ?
C36 P2 C30 C31 -133.13(14) . . . . ?
C36 P2 C30 C35 51.53(17) . . . . ?
Li1 O1 C2 C1 -173.46(18) . . . . ?
Li1 O1 C2 C3 4.8(3) . . . . ?
Li1 O2 C4 C3 -8.1(3) . . . . ?
Li1 O2 C4 C5 172.09(17) . . . . ?
Cl2 Cl1 C37 Cl2 -40(3) 2_665 . . . ?

_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 2.049
_oxdiff_exptl_absorpt_empirical_full_min 0.425
