#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:01:45 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717331.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_7717331
loop_
_publ_author_name
'Fener, Benjamin E.'
'Schüler, Philipp'
'Liebing, Phil'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Syntheses and structures of dimesitylphosphinite complexes of alkali
 metals and their catalytic activity in hydrophosphorylation reactions.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              181
_journal_page_last               197
_journal_paper_doi               10.1039/d4dt02721c
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C48 H68 Li2 O5 P2'
_chemical_formula_sum            'C48 H68 Li2 O5 P2'
_chemical_formula_weight         800.84
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                105.308(4)
_cell_angle_beta                 97.164(4)
_cell_angle_gamma                91.535(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9740(14)
_cell_length_b                   11.1322(14)
_cell_length_c                   19.511(3)
_cell_measurement_reflns_used    8252
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.081
_cell_measurement_theta_min      2.185
_cell_volume                     2276.6(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.166
_diffrn_reflns_theta_min         1.900
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0807 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.9247.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         13444
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0509
_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)+(0.0529P)²+1.1234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9115
_reflns_number_total             13444
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02721c2.cif
_cod_data_source_block           bn00611
_cod_depositor_comments
'Adding full bibliography for 7717331--7717346.cif.'
_cod_database_code               7717331
_shelx_shelxl_version_number     2018/3
_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   0.981
_shelx_estimated_absorpt_t_min   0.966
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C44A \\sim O4-C44B
 with sigma of 0.02
 C42-C43A \\sim C42-C43B
 with sigma of 0.02
 C43A-C44A \\sim C43B-C44B
 with sigma of 0.02
 O4-C43A \\sim O4-C43B
 with sigma of 0.04
 C42-C44A \\sim C42-C44B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C43A, C44A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43B, C44B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44C)=
 Sof(H44D)=1-FVAR(1)
 Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=Sof(H44A)=
 Sof(H44B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C42(H42C,H42D), C43A(H43A,H43B), C44A(H44A,H44B),
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C43B(H43C,
 H43D), C44B(H44C,H44D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C21(H21), C23(H23), C30(H30), C32(H32)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_olex2_date_sample_data_collection 2023-12-21
_olex2_date_sample_submission    2023-12-20
_olex2_submission_special_instructions 'No special instructions were received'
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 0.37829(4) 0.44962(4) 0.73205(2) 0.01785(10) Uani 1 1 d . . . . .
P2 P 0.73908(4) 0.09891(4) 0.73417(2) 0.01878(10) Uani 1 1 d . . . . .
O1 O 0.49754(11) 0.37475(11) 0.73174(6) 0.0211(2) Uani 1 1 d . . . . .
O2 O 0.68223(11) 0.22406(11) 0.77142(7) 0.0224(3) Uani 1 1 d . . . . .
O3 O 0.40176(11) 0.08652(11) 0.68662(7) 0.0273(3) Uani 1 1 d . . . . .
O4 O 0.44006(12) 0.22985(13) 0.84910(7) 0.0291(3) Uani 1 1 d D . . . .
O5 O 0.76442(11) 0.52229(12) 0.79702(7) 0.0273(3) Uani 1 1 d . . . . .
C1 C 0.43869(15) 0.61497(15) 0.77720(9) 0.0178(3) Uani 1 1 d . . . . .
C2 C 0.40475(15) 0.67197(16) 0.84538(9) 0.0201(3) Uani 1 1 d . . . . .
C3 C 0.45719(16) 0.78967(16) 0.88467(9) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.433500 0.826315 0.930437 0.027 Uiso 1 1 calc R U . . .
C4 C 0.54261(16) 0.85473(16) 0.85912(9) 0.0232(4) Uani 1 1 d . . . . .
C5 C 0.57531(16) 0.79855(16) 0.79168(9) 0.0222(3) Uani 1 1 d . . . . .
H5 H 0.633742 0.841510 0.773184 0.027 Uiso 1 1 calc R U . . .
C6 C 0.52526(15) 0.68169(15) 0.75055(9) 0.0198(3) Uani 1 1 d . . . . .
C7 C 0.31111(17) 0.61128(18) 0.87880(10) 0.0285(4) Uani 1 1 d . . . . .
H7A H 0.227923 0.622167 0.857364 0.043 Uiso 1 1 calc R U . . .
H7B H 0.320791 0.650407 0.930587 0.043 Uiso 1 1 calc R U . . .
H7C H 0.324104 0.522042 0.870039 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5988(2) 0.98177(17) 0.90125(11) 0.0332(4) Uani 1 1 d . . . . .
H8A H 0.569142 1.044338 0.877101 0.050 Uiso 1 1 calc R U . . .
H8B H 0.688639 0.981718 0.904444 0.050 Uiso 1 1 calc R U . . .
H8C H 0.575210 1.001896 0.949623 0.050 Uiso 1 1 calc R U . . .
C9 C 0.56661(17) 0.63194(17) 0.67806(9) 0.0250(4) Uani 1 1 d . . . . .
H9A H 0.587462 0.545020 0.671921 0.038 Uiso 1 1 calc R U . . .
H9B H 0.639154 0.682258 0.674693 0.038 Uiso 1 1 calc R U . . .
H9C H 0.500101 0.636190 0.640433 0.038 Uiso 1 1 calc R U . . .
C10 C 0.32825(14) 0.46167(14) 0.63945(9) 0.0172(3) Uani 1 1 d . . . . .
C11 C 0.22684(15) 0.53509(15) 0.63215(9) 0.0182(3) Uani 1 1 d . . . . .
C12 C 0.18059(15) 0.54998(16) 0.56518(9) 0.0212(3) Uani 1 1 d . . . . .
H12 H 0.113378 0.601096 0.561760 0.025 Uiso 1 1 calc R U . . .
C13 C 0.22983(16) 0.49230(16) 0.50319(9) 0.0226(3) Uani 1 1 d . . . . .
C14 C 0.32534(16) 0.41490(16) 0.51017(9) 0.0228(3) Uani 1 1 d . . . . .
H14 H 0.358455 0.372298 0.468323 0.027 Uiso 1 1 calc R U . . .
C15 C 0.37474(15) 0.39705(15) 0.57609(9) 0.0201(3) Uani 1 1 d . . . . .
C16 C 0.16421(16) 0.59845(16) 0.69573(9) 0.0224(3) Uani 1 1 d . . . . .
H16A H 0.149576 0.539112 0.723485 0.034 Uiso 1 1 calc R U . . .
H16B H 0.085479 0.627439 0.678736 0.034 Uiso 1 1 calc R U . . .
H16C H 0.216958 0.669879 0.726169 0.034 Uiso 1 1 calc R U . . .
C17 C 0.17926(18) 0.5100(2) 0.43123(10) 0.0317(4) Uani 1 1 d . . . . .
H17A H 0.090459 0.519516 0.429165 0.048 Uiso 1 1 calc R U . . .
H17B H 0.194723 0.437136 0.393124 0.048 Uiso 1 1 calc R U . . .
H17C H 0.219751 0.584960 0.424666 0.048 Uiso 1 1 calc R U . . .
C18 C 0.47774(17) 0.30887(17) 0.57424(10) 0.0268(4) Uani 1 1 d . . . . .
H18A H 0.556107 0.356912 0.594414 0.040 Uiso 1 1 calc R U . . .
H18B H 0.481643 0.261846 0.524522 0.040 Uiso 1 1 calc R U . . .
H18C H 0.462109 0.250775 0.602600 0.040 Uiso 1 1 calc R U . . .
C19 C 0.83295(15) 0.14410(15) 0.66999(9) 0.0194(3) Uani 1 1 d . . . . .
C20 C 0.79031(16) 0.09478(16) 0.59616(10) 0.0240(4) Uani 1 1 d . . . . .
C21 C 0.85831(18) 0.11985(17) 0.54507(10) 0.0269(4) Uani 1 1 d . . . . .
H21 H 0.828813 0.084976 0.495664 0.032 Uiso 1 1 calc R U . . .
C22 C 0.96749(17) 0.19390(16) 0.56387(10) 0.0244(4) Uani 1 1 d . . . . .
C23 C 1.00605(16) 0.24748(16) 0.63667(10) 0.0224(3) Uani 1 1 d . . . . .
H23 H 1.078388 0.301713 0.650770 0.027 Uiso 1 1 calc R U . . .
C24 C 0.94137(15) 0.22375(15) 0.68960(9) 0.0203(3) Uani 1 1 d . . . . .
C25 C 0.67188(19) 0.0131(2) 0.56923(10) 0.0332(4) Uani 1 1 d . . . . .
H25A H 0.651243 0.001150 0.517442 0.050 Uiso 1 1 calc R U . . .
H25B H 0.605121 0.053480 0.593806 0.050 Uiso 1 1 calc R U . . .
H25C H 0.682862 -0.068141 0.579067 0.050 Uiso 1 1 calc R U . . .
C26 C 1.04268(19) 0.21499(19) 0.50789(11) 0.0322(4) Uani 1 1 d . . . . .
H26A H 1.095409 0.291892 0.527805 0.048 Uiso 1 1 calc R U . . .
H26B H 0.987472 0.222443 0.465888 0.048 Uiso 1 1 calc R U . . .
H26C H 1.093986 0.144324 0.493643 0.048 Uiso 1 1 calc R U . . .
C27 C 0.99359(17) 0.28479(17) 0.76681(10) 0.0253(4) Uani 1 1 d . . . . .
H27A H 1.035626 0.223310 0.787492 0.038 Uiso 1 1 calc R U . . .
H27B H 0.926682 0.316700 0.794096 0.038 Uiso 1 1 calc R U . . .
H27C H 1.052347 0.353965 0.768920 0.038 Uiso 1 1 calc R U . . .
C28 C 0.86492(15) 0.06231(15) 0.79731(9) 0.0176(3) Uani 1 1 d . . . . .
C29 C 0.92765(15) -0.04547(15) 0.76770(9) 0.0195(3) Uani 1 1 d . . . . .
C30 C 1.02313(16) -0.08274(16) 0.80979(10) 0.0235(4) Uani 1 1 d . . . . .
H30 H 1.066861 -0.152307 0.788486 0.028 Uiso 1 1 calc R U . . .
C31 C 1.05679(16) -0.02186(17) 0.88188(10) 0.0238(4) Uani 1 1 d . . . . .
C32 C 0.99019(16) 0.07880(16) 0.91169(9) 0.0229(3) Uani 1 1 d . . . . .
H32 H 1.009217 0.119353 0.961432 0.027 Uiso 1 1 calc R U . . .
C33 C 0.89610(15) 0.12247(16) 0.87099(9) 0.0204(3) Uani 1 1 d . . . . .
C34 C 0.89499(17) -0.12201(16) 0.69076(10) 0.0249(4) Uani 1 1 d . . . . .
H34A H 0.805758 -0.140527 0.680092 0.037 Uiso 1 1 calc R U . . .
H34B H 0.936659 -0.200263 0.683566 0.037 Uiso 1 1 calc R U . . .
H34C H 0.921365 -0.074900 0.658695 0.037 Uiso 1 1 calc R U . . .
C35 C 1.16109(18) -0.0633(2) 0.92646(11) 0.0351(5) Uani 1 1 d . . . . .
H35A H 1.233515 -0.072984 0.901205 0.053 Uiso 1 1 calc R U . . .
H35B H 1.136544 -0.143333 0.934420 0.053 Uiso 1 1 calc R U . . .
H35C H 1.181029 -0.000641 0.972757 0.053 Uiso 1 1 calc R U . . .
C36 C 0.83583(18) 0.23677(17) 0.91025(10) 0.0281(4) Uani 1 1 d . . . . .
H36A H 0.826259 0.230915 0.958559 0.042 Uiso 1 1 calc R U . . .
H36B H 0.754803 0.241380 0.883880 0.042 Uiso 1 1 calc R U . . .
H36C H 0.887497 0.311871 0.913690 0.042 Uiso 1 1 calc R U . . .
C37 C 0.27859(17) 0.11080(18) 0.66193(12) 0.0322(4) Uani 1 1 d . . . . .
H37A H 0.271582 0.115262 0.611590 0.039 Uiso 1 1 calc R U . . .
H37B H 0.254785 0.190719 0.692070 0.039 Uiso 1 1 calc R U . . .
C38 C 0.19708(19) 0.0025(2) 0.66785(12) 0.0380(5) Uani 1 1 d . . . . .
H38A H 0.157274 0.025683 0.711947 0.046 Uiso 1 1 calc R U . . .
H38B H 0.132629 -0.024760 0.625710 0.046 Uiso 1 1 calc R U . . .
C39 C 0.2857(2) -0.0986(2) 0.67057(19) 0.0616(8) Uani 1 1 d . . . . .
H39A H 0.286688 -0.122601 0.716019 0.074 Uiso 1 1 calc R U . . .
H39B H 0.261347 -0.173554 0.630004 0.074 Uiso 1 1 calc R U . . .
C40 C 0.4058(2) -0.0462(2) 0.66581(19) 0.0589(8) Uani 1 1 d . . . . .
H40A H 0.469965 -0.072890 0.698059 0.071 Uiso 1 1 calc R U . . .
H40B H 0.425250 -0.074957 0.616109 0.071 Uiso 1 1 calc R U . . .
C41 C 0.48811(19) 0.3283(2) 0.91085(11) 0.0379(5) Uani 1 1 d . . . . .
H41A H 0.500127 0.407025 0.897350 0.045 Uiso 1 1 calc R U . . .
H41B H 0.568355 0.307444 0.932684 0.045 Uiso 1 1 calc R U . . .
C42 C 0.3949(2) 0.3423(2) 0.96351(12) 0.0423(5) Uani 1 1 d D . . . .
H42A H 0.436345 0.361867 1.013586 0.051 Uiso 0.560(7) 1 calc R U P A 1
H42B H 0.338693 0.408572 0.958720 0.051 Uiso 0.560(7) 1 calc R U P A 1
H42C H 0.386683 0.431282 0.987652 0.051 Uiso 0.440(7) 1 calc R U P A 2
H42D H 0.418611 0.297525 1.000282 0.051 Uiso 0.440(7) 1 calc R U P A 2
C43A C 0.3282(4) 0.2183(4) 0.9420(2) 0.0368(12) Uani 0.560(7) 1 d D . P A 1
H43A H 0.242772 0.224546 0.953434 0.044 Uiso 0.560(7) 1 calc R U P A 1
H43B H 0.370498 0.160422 0.966411 0.044 Uiso 0.560(7) 1 calc R U P A 1
C44A C 0.3299(7) 0.1760(7) 0.8628(3) 0.0347(14) Uani 0.560(7) 1 d D . P A 1
H44A H 0.328587 0.083776 0.846558 0.042 Uiso 0.560(7) 1 calc R U P A 1
H44B H 0.257256 0.203911 0.837138 0.042 Uiso 0.560(7) 1 calc R U P A 1
C45 C 0.74756(18) 0.5788(2) 0.87070(11) 0.0321(4) Uani 1 1 d . . . . .
H45A H 0.745690 0.514807 0.897529 0.039 Uiso 1 1 calc R U . . .
H45B H 0.669616 0.621499 0.872986 0.039 Uiso 1 1 calc R U . . .
C46 C 0.8574(2) 0.6722(2) 0.90176(13) 0.0486(6) Uani 1 1 d . . . . .
H46A H 0.835492 0.757815 0.901613 0.058 Uiso 1 1 calc R U . . .
H46B H 0.888567 0.671131 0.951440 0.058 Uiso 1 1 calc R U . . .
C47 C 0.95168(19) 0.6269(2) 0.85171(12) 0.0374(5) Uani 1 1 d . . . . .
H47A H 1.011041 0.695555 0.851832 0.045 Uiso 1 1 calc R U . . .
H47B H 0.997019 0.558386 0.864379 0.045 Uiso 1 1 calc R U . . .
C48 C 0.87058(17) 0.5818(2) 0.78068(11) 0.0321(4) Uani 1 1 d . . . . .
H48A H 0.847345 0.652536 0.760893 0.039 Uiso 1 1 calc R U . . .
H48B H 0.912614 0.521915 0.745606 0.039 Uiso 1 1 calc R U . . .
Li1 Li 0.5054(3) 0.2198(3) 0.75725(16) 0.0228(6) Uani 1 1 d . . . . .
Li2 Li 0.6648(3) 0.3746(3) 0.74929(17) 0.0258(6) Uani 1 1 d . . . . .
C43B C 0.2755(5) 0.2833(6) 0.9157(3) 0.048(2) Uani 0.440(7) 1 d D . P A 2
H43C H 0.229228 0.232845 0.939848 0.057 Uiso 0.440(7) 1 calc R U P A 2
H43D H 0.222932 0.348847 0.905152 0.057 Uiso 0.440(7) 1 calc R U P A 2
C44B C 0.3103(9) 0.2053(12) 0.8504(5) 0.065(4) Uani 0.440(7) 1 d D . P A 2
H44C H 0.261529 0.223213 0.808457 0.078 Uiso 0.440(7) 1 calc R U P A 2
H44D H 0.293650 0.116391 0.848057 0.078 Uiso 0.440(7) 1 calc R U P A 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C1 103.08(7) . . ?
O1 P1 C10 108.73(7) . . ?
O1 P1 Li1 31.66(7) . . ?
C1 P1 Li1 123.82(8) . . ?
C10 P1 C1 100.32(7) . . ?
C10 P1 Li1 120.84(8) . . ?
O2 P2 C19 103.89(7) . . ?
O2 P2 C28 109.87(7) . . ?
O2 P2 Li1 36.11(7) . . ?
C19 P2 Li1 118.04(8) . . ?
C28 P2 C19 99.47(7) . . ?
C28 P2 Li1 132.07(8) . . ?
P1 O1 Li1 122.89(11) . . ?
P1 O1 Li2 149.30(13) . . ?
Li2 O1 Li1 82.52(14) . . ?
P2 O2 Li1 115.00(12) . . ?
P2 O2 Li2 133.32(12) . . ?
Li2 O2 Li1 81.82(14) . . ?
C37 O3 Li1 119.04(14) . . ?
C40 O3 C37 105.33(15) . . ?
C40 O3 Li1 133.12(17) . . ?
C41 O4 Li1 118.54(15) . . ?
C41 O4 C44B 109.2(4) . . ?
C44A O4 C41 108.7(3) . . ?
C44A O4 Li1 130.7(3) . . ?
C44B O4 Li1 121.1(4) . . ?
C45 O5 Li2 116.06(15) . . ?
C48 O5 C45 109.36(14) . . ?
C48 O5 Li2 133.58(15) . . ?
C2 C1 P1 117.71(12) . . ?
C2 C1 C6 117.87(15) . . ?
C6 C1 P1 124.14(12) . . ?
C1 C2 C7 122.76(16) . . ?
C3 C2 C1 120.09(15) . . ?
C3 C2 C7 117.15(15) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.23(16) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 117.51(16) . . ?
C3 C4 C8 122.30(17) . . ?
C5 C4 C8 120.19(17) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.26(16) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C9 122.78(15) . . ?
C5 C6 C1 120.03(15) . . ?
C5 C6 C9 117.19(15) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 115.38(12) . . ?
C11 C10 C15 117.79(15) . . ?
C15 C10 P1 126.60(12) . . ?
C10 C11 C16 121.61(15) . . ?
C12 C11 C10 120.49(15) . . ?
C12 C11 C16 117.90(14) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.08(15) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C17 121.42(16) . . ?
C14 C13 C12 117.10(16) . . ?
C14 C13 C17 121.46(16) . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.87(16) . . ?
C15 C14 H14 118.6 . . ?
C10 C15 C18 124.32(15) . . ?
C14 C15 C10 119.48(15) . . ?
C14 C15 C18 116.19(15) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P2 116.70(13) . . ?
C20 C19 C24 117.99(15) . . ?
C24 C19 P2 125.31(13) . . ?
C19 C20 C25 122.33(16) . . ?
C21 C20 C19 119.97(16) . . ?
C21 C20 C25 117.69(16) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.36(17) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 117.49(16) . . ?
C21 C22 C26 121.53(17) . . ?
C23 C22 C26 120.97(17) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 121.93(16) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C27 122.68(15) . . ?
C23 C24 C19 120.13(16) . . ?
C23 C24 C27 117.18(15) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P2 114.59(12) . . ?
C33 C28 P2 127.19(12) . . ?
C33 C28 C29 117.97(15) . . ?
C28 C29 C34 122.17(15) . . ?
C30 C29 C28 119.96(16) . . ?
C30 C29 C34 117.87(15) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.30(16) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C32 117.48(16) . . ?
C30 C31 C35 121.46(17) . . ?
C32 C31 C35 121.06(17) . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C33 122.33(16) . . ?
C33 C32 H32 118.8 . . ?
C28 C33 C36 123.96(15) . . ?
C32 C33 C28 119.78(15) . . ?
C32 C33 C36 116.24(15) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 H37A 110.6 . . ?
O3 C37 H37B 110.6 . . ?
O3 C37 C38 105.84(16) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 C37 103.61(17) . . ?
C39 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 C38 106.12(19) . . ?
C40 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
O3 C40 C39 107.5(2) . . ?
O3 C40 H40A 110.2 . . ?
O3 C40 H40B 110.2 . . ?
C39 C40 H40A 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
O4 C41 H41A 110.3 . . ?
O4 C41 H41B 110.3 . . ?
O4 C41 C42 107.04(17) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.3 . . ?
C42 C41 H41B 110.3 . . ?
C41 C42 H42A 111.2 . . ?
C41 C42 H42B 111.2 . . ?
C41 C42 H42C 111.1 . . ?
C41 C42 H42D 111.1 . . ?
C41 C42 C43B 103.2(2) . . ?
H42A C42 H42B 109.1 . . ?
H42C C42 H42D 109.1 . . ?
C43A C42 C41 102.9(2) . . ?
C43A C42 H42A 111.2 . . ?
C43A C42 H42B 111.2 . . ?
C43B C42 H42C 111.1 . . ?
C43B C42 H42D 111.1 . . ?
C42 C43A H43A 111.0 . . ?
C42 C43A H43B 111.0 . . ?
C42 C43A C44A 103.6(4) . . ?
H43A C43A H43B 109.0 . . ?
C44A C43A H43A 111.0 . . ?
C44A C43A H43B 111.0 . . ?
O4 C44A C43A 106.8(4) . . ?
O4 C44A H44A 110.4 . . ?
O4 C44A H44B 110.4 . . ?
C43A C44A H44A 110.4 . . ?
C43A C44A H44B 110.4 . . ?
H44A C44A H44B 108.6 . . ?
O5 C45 H45A 110.6 . . ?
O5 C45 H45B 110.6 . . ?
O5 C45 C46 105.52(16) . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
C45 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.0 . . ?
C47 C46 C45 103.43(17) . . ?
C47 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
C46 C47 H47A 111.5 . . ?
C46 C47 H47B 111.5 . . ?
H47A C47 H47B 109.3 . . ?
C48 C47 C46 101.23(17) . . ?
C48 C47 H47A 111.5 . . ?
C48 C47 H47B 111.5 . . ?
O5 C48 C47 104.19(16) . . ?
O5 C48 H48A 110.9 . . ?
O5 C48 H48B 110.9 . . ?
C47 C48 H48A 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
P2 Li1 P1 138.71(10) . . ?
O1 Li1 P1 25.45(6) . . ?
O1 Li1 P2 113.47(13) . . ?
O1 Li1 O2 94.82(14) . . ?
O1 Li1 O3 111.54(15) . . ?
O1 Li1 O4 112.01(16) . . ?
O1 Li1 Li2 47.10(10) . . ?
O2 Li1 P1 119.08(13) . . ?
O2 Li1 P2 28.89(6) . . ?
O2 Li1 O3 123.56(17) . . ?
O2 Li1 O4 110.43(15) . . ?
O2 Li1 Li2 47.75(10) . . ?
O3 Li1 P1 100.36(12) . . ?
O3 Li1 P2 95.23(12) . . ?
O3 Li1 O4 104.42(15) . . ?
O3 Li1 Li2 134.11(17) . . ?
O4 Li1 P1 94.41(11) . . ?
O4 Li1 P2 118.35(13) . . ?
O4 Li1 Li2 120.97(16) . . ?
Li2 Li1 P1 71.56(10) . . ?
Li2 Li1 P2 70.17(10) . . ?
O1 Li2 O2 100.77(15) . . ?
O1 Li2 O5 121.95(17) . . ?
O1 Li2 Li1 50.38(11) . . ?
O2 Li2 O5 123.97(18) . . ?
O2 Li2 Li1 50.43(11) . . ?
O5 Li2 Li1 147.03(18) . . ?
C42 C43B H43C 110.4 . . ?
C42 C43B H43D 110.4 . . ?
H43C C43B H43D 108.6 . . ?
C44B C43B C42 106.7(5) . . ?
C44B C43B H43C 110.4 . . ?
C44B C43B H43D 110.4 . . ?
O4 C44B H44C 109.9 . . ?
O4 C44B H44D 109.9 . . ?
C43B C44B O4 109.1(7) . . ?
C43B C44B H44C 109.9 . . ?
C43B C44B H44D 109.9 . . ?
H44C C44B H44D 108.3 . . ?
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 O1 1.5701(12) . ?
P1 C1 1.8805(17) . ?
P1 C10 1.8624(17) . ?
P1 Li1 3.069(3) . ?
P2 O2 1.5759(12) . ?
P2 C19 1.8733(17) . ?
P2 C28 1.8605(17) . ?
P2 Li1 2.957(3) . ?
O1 Li1 1.918(3) . ?
O1 Li2 1.824(3) . ?
O2 Li1 1.923(3) . ?
O2 Li2 1.847(3) . ?
O3 C37 1.435(2) . ?
O3 C40 1.428(2) . ?
O3 Li1 1.958(3) . ?
O4 C41 1.430(2) . ?
O4 C44A 1.421(7) . ?
O4 Li1 1.990(3) . ?
O4 C44B 1.447(10) . ?
O5 C45 1.446(2) . ?
O5 C48 1.436(2) . ?
O5 Li2 1.899(3) . ?
C1 C2 1.415(2) . ?
C1 C6 1.419(2) . ?
C2 C3 1.398(2) . ?
C2 C7 1.517(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 C5 1.395(2) . ?
C4 C8 1.506(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C6 C9 1.508(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.413(2) . ?
C10 C15 1.419(2) . ?
C11 C12 1.395(2) . ?
C11 C16 1.512(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 C14 1.391(2) . ?
C13 C17 1.509(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(2) . ?
C15 C18 1.514(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.413(2) . ?
C19 C24 1.414(2) . ?
C20 C21 1.396(3) . ?
C20 C25 1.519(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 C23 1.393(3) . ?
C22 C26 1.510(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(2) . ?
C24 C27 1.511(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.423(2) . ?
C28 C33 1.410(2) . ?
C29 C30 1.390(2) . ?
C29 C34 1.511(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C31 C32 1.391(2) . ?
C31 C35 1.507(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(2) . ?
C33 C36 1.517(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.515(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.451(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43A 1.477(5) . ?
C42 C43B 1.531(6) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.495(7) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.523(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.516(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.505(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.441(10) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
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 O1 Li2 O2 150.35(17) . . . . ?
P1 O1 Li2 O5 8.3(4) . . . . ?
P1 O1 Li2 Li1 148.4(3) . . . . ?
P1 C1 C2 C3 173.25(12) . . . . ?
P1 C1 C2 C7 -7.4(2) . . . . ?
P1 C1 C6 C5 -172.66(13) . . . . ?
P1 C1 C6 C9 7.7(2) . . . . ?
P1 C10 C11 C12 -179.46(12) . . . . ?
P1 C10 C11 C16 -0.2(2) . . . . ?
P1 C10 C15 C14 178.80(13) . . . . ?
P1 C10 C15 C18 -2.0(2) . . . . ?
P2 O2 Li2 O1 114.86(15) . . . . ?
P2 O2 Li2 O5 -104.1(2) . . . . ?
P2 O2 Li2 Li1 116.83(17) . . . . ?
P2 C19 C20 C21 -177.18(13) . . . . ?
P2 C19 C20 C25 2.3(2) . . . . ?
P2 C19 C24 C23 177.87(13) . . . . ?
P2 C19 C24 C27 -1.2(2) . . . . ?
P2 C28 C29 C30 -179.66(13) . . . . ?
P2 C28 C29 C34 0.9(2) . . . . ?
P2 C28 C33 C32 176.79(13) . . . . ?
P2 C28 C33 C36 -5.0(3) . . . . ?
O1 P1 C1 C2 -112.89(13) . . . . ?
O1 P1 C1 C6 60.75(15) . . . . ?
O1 P1 C10 C11 -175.37(11) . . . . ?
O1 P1 C10 C15 10.21(16) . . . . ?
O2 P2 C19 C20 -111.44(13) . . . . ?
O2 P2 C19 C24 67.98(15) . . . . ?
O2 P2 C28 C29 -176.57(11) . . . . ?
O2 P2 C28 C33 9.31(17) . . . . ?
O3 C37 C38 C39 -19.8(2) . . . . ?
O4 C41 C42 C43A 23.7(3) . . . . ?
O4 C41 C42 C43B -21.4(4) . . . . ?
O5 C45 C46 C47 -20.6(2) . . . . ?
C1 P1 O1 Li1 135.39(14) . . . . ?
C1 P1 O1 Li2 -6.4(3) . . . . ?
C1 P1 C10 C11 -67.63(13) . . . . ?
C1 P1 C10 C15 117.95(15) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C1 C6 C5 1.0(2) . . . . ?
C2 C1 C6 C9 -178.71(15) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C2 C3 C4 C8 179.74(17) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C9 179.07(16) . . . . ?
C6 C1 C2 C3 -0.8(2) . . . . ?
C6 C1 C2 C7 178.60(16) . . . . ?
C7 C2 C3 C4 -179.17(16) . . . . ?
C8 C4 C5 C6 -179.57(17) . . . . ?
C10 P1 O1 Li1 -118.77(14) . . . . ?
C10 P1 O1 Li2 99.5(3) . . . . ?
C10 P1 C1 C2 134.94(13) . . . . ?
C10 P1 C1 C6 -51.43(15) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C11 C10 C15 C14 4.5(2) . . . . ?
C11 C10 C15 C18 -176.29(16) . . . . ?
C11 C12 C13 C14 2.1(3) . . . . ?
C11 C12 C13 C17 -179.60(17) . . . . ?
C12 C13 C14 C15 -2.1(3) . . . . ?
C13 C14 C15 C10 -1.2(3) . . . . ?
C13 C14 C15 C18 179.51(16) . . . . ?
C15 C10 C11 C12 -4.5(2) . . . . ?
C15 C10 C11 C16 174.75(15) . . . . ?
C16 C11 C12 C13 -178.09(16) . . . . ?
C17 C13 C14 C15 179.61(17) . . . . ?
C19 P2 O2 Li1 118.85(13) . . . . ?
C19 P2 O2 Li2 15.91(18) . . . . ?
C19 P2 C28 C29 -67.96(13) . . . . ?
C19 P2 C28 C33 117.92(15) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C20 C19 C24 C23 -2.7(2) . . . . ?
C20 C19 C24 C27 178.23(16) . . . . ?
C20 C21 C22 C23 -2.3(3) . . . . ?
C20 C21 C22 C26 177.11(17) . . . . ?
C21 C22 C23 C24 3.0(3) . . . . ?
C22 C23 C24 C19 -0.5(3) . . . . ?
C22 C23 C24 C27 178.64(16) . . . . ?
C24 C19 C20 C21 3.4(2) . . . . ?
C24 C19 C20 C25 -177.19(16) . . . . ?
C25 C20 C21 C22 179.67(17) . . . . ?
C26 C22 C23 C24 -176.46(16) . . . . ?
C28 P2 O2 Li1 -135.51(12) . . . . ?
C28 P2 O2 Li2 121.55(17) . . . . ?
C28 P2 C19 C20 135.21(13) . . . . ?
C28 P2 C19 C24 -45.37(15) . . . . ?
C28 C29 C30 C31 3.3(3) . . . . ?
C29 C28 C33 C32 2.8(2) . . . . ?
C29 C28 C33 C36 -178.97(16) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C29 C30 C31 C35 -179.64(17) . . . . ?
C30 C31 C32 C33 -2.9(3) . . . . ?
C31 C32 C33 C28 1.1(3) . . . . ?
C31 C32 C33 C36 -177.23(17) . . . . ?
C33 C28 C29 C30 -5.0(2) . . . . ?
C33 C28 C29 C34 175.58(16) . . . . ?
C34 C29 C30 C31 -177.25(16) . . . . ?
C35 C31 C32 C33 177.44(17) . . . . ?
C37 O3 C40 C39 -34.0(3) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C38 C39 C40 O3 20.7(3) . . . . ?
C40 O3 C37 C38 33.1(2) . . . . ?
C41 O4 C44A C43A -15.8(5) . . . . ?
C41 O4 C44B C43B -3.4(9) . . . . ?
C41 C42 C43A C44A -32.2(4) . . . . ?
C41 C42 C43B C44B 19.3(7) . . . . ?
C42 C43A C44A O4 30.6(6) . . . . ?
C42 C43B C44B O4 -10.5(9) . . . . ?
C44A O4 C41 C42 -5.0(4) . . . . ?
C45 O5 C48 C47 27.9(2) . . . . ?
C45 O5 Li2 O1 64.4(2) . . . . ?
C45 O5 Li2 O2 -68.9(2) . . . . ?
C45 O5 Li2 Li1 -0.8(4) . . . . ?
C45 C46 C47 C48 36.4(2) . . . . ?
C46 C47 C48 O5 -39.6(2) . . . . ?
C48 O5 C45 C46 -4.3(2) . . . . ?
C48 O5 Li2 O1 -128.5(2) . . . . ?
C48 O5 Li2 O2 98.2(3) . . . . ?
C48 O5 Li2 Li1 166.3(3) . . . . ?
Li1 P1 O1 Li2 -141.7(3) . . . . ?
Li1 P1 C1 C2 -86.54(15) . . . . ?
Li1 P1 C1 C6 87.09(16) . . . . ?
Li1 P1 C10 C11 152.22(12) . . . . ?
Li1 P1 C10 C15 -22.19(18) . . . . ?
Li1 P2 O2 Li2 -102.9(2) . . . . ?
Li1 P2 C19 C20 -75.65(15) . . . . ?
Li1 P2 C19 C24 103.77(15) . . . . ?
Li1 P2 C28 C29 149.62(12) . . . . ?
Li1 P2 C28 C33 -24.5(2) . . . . ?
Li1 O1 Li2 O2 1.98(15) . . . . ?
Li1 O1 Li2 O5 -140.1(2) . . . . ?
Li1 O2 Li2 O1 -1.97(15) . . . . ?
Li1 O2 Li2 O5 139.1(2) . . . . ?
Li1 O3 C37 C38 -131.26(17) . . . . ?
Li1 O3 C40 C39 127.2(2) . . . . ?
Li1 O4 C41 C42 160.24(17) . . . . ?
Li1 O4 C44A C43A -178.6(3) . . . . ?
Li1 O4 C44B C43B -146.6(5) . . . . ?
Li2 O5 C45 C46 165.79(17) . . . . ?
Li2 O5 C48 C47 -139.8(2) . . . . ?
C44B O4 C41 C42 16.0(6) . . . . ?
