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#$Date: 2024-05-05 04:56:03 +0300 (Sun, 05 May 2024) $
#$Revision: 291581 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/12/1571252.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_1571252
loop_
_publ_author_name
'Kopp, Richard O.'
'Kleynemeyer, Sabrina L.'
'Groth, Lucie J.'
'Ernst, Moritz J.'
'Rupf, Susanne M.'
'Weber, Manuela'
'Kershaw Cook, Laurence J.'
'Coles, Nathan T.'
'Neale, Samuel E.'
'Müller, Christian'
_publ_section_title
;
 Highly selective, reversible water activation by P,N-cooperativity in
 pyridyl-functionalized phosphinines.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              5496
_journal_page_last               5506
_journal_paper_doi               10.1039/d3sc05930h
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C100 H72 Li4 N16 O4 P4, 3.44(C H2 Cl2)'
_chemical_formula_sum            'C103.44 H78.88 Cl6.88 Li4 N16 O4 P4'
_chemical_formula_weight         2005.52
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-11-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-05 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.4512(8)
_cell_length_b                   22.4512(8)
_cell_length_c                   10.3077(5)
_cell_measurement_reflns_used    7249
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      72.68
_cell_measurement_theta_min      2.78
_cell_volume                     5195.7(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'BRUKER PHOTON II'
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Photon CMOS Detector, D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20616
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.538
_diffrn_reflns_theta_max         66.538
_diffrn_reflns_theta_min         2.783
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.764
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1424 before and 0.1130 after correction.
The Ratio of minimum to maximum transmission is 0.7101.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       needle
_exptl_crystal_F_000             2065
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4550
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0686P)²+0.9692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                3751
_reflns_number_total             4550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05930h2.cif
_cod_data_source_block           rok211_final_lkc
_cod_depositor_comments
'Adding full bibliography for 1571249--1571254.cif.'
_cod_database_code               1571252
_shelx_shelxl_version_number     2019/2
_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   0.874
_shelx_estimated_absorpt_t_min   0.682
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.93(3)
 0.07(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 Cl2-C1 = Cl1-C1
 1.77 with sigma of 0.02
 Cl1-Cl2
 2.92 with sigma of 0.04
 Cl1A-Cl2A
 2.92 with sigma of 0.04
 Cl1-Cl2 \\sim Cl1A-Cl2A
 with sigma of 0.01
 Cl1A-C1A \\sim Cl2A-C1A \\sim Cl1-C1 \\sim Cl2-C1
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl2A \\sim C1A \\sim Cl1 \\sim Cl2 \\sim C1: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C1) = Uanis(C1A)
Uanis(Cl1) = Uanis(Cl1A)
5. Rigid body (RIGU) restrains
 Cl1A, Cl2A, C1A, Cl1, Cl2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=0.86*(1-FVAR(2))
 Sof(Cl1)=Sof(Cl2)=Sof(C1)=Sof(H1A)=Sof(H1B)=0.86*FVAR(2)
7.a Everything fixed:
 H1
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1A(H1AA,H1AB)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25)
;
_olex2_date_sample_data_collection 2023-11-01
_olex2_submission_original_sample_id ROK211
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.62305(5) 0.46030(5) 0.81459(13) 0.0259(3) Uani 1 1 d . . . . .
H1 H 0.584000 0.505500 0.734300 0.050 Uiso 1 1 d . . . . .
O1 O 0.59251(14) 0.45775(14) 0.9455(3) 0.0310(8) Uani 1 1 d . . . . .
N1 N 0.6970(2) 0.30520(19) 0.5049(5) 0.0373(11) Uani 1 1 d . . . . .
N2 N 0.84746(18) 0.42906(18) 0.7442(5) 0.0373(11) Uani 1 1 d . . . . .
N3 N 0.51691(18) 0.37924(18) 0.7727(4) 0.0333(10) Uani 1 1 d . . . . .
N4 N 0.67141(17) 0.56980(16) 0.9291(4) 0.0300(10) Uani 1 1 d . . . . .
C26 C 0.6199(2) 0.3943(2) 0.7220(5) 0.0268(10) Uani 1 1 d . . . . .
C2 C 0.6720(2) 0.36418(19) 0.6915(5) 0.0283(10) Uani 1 1 d . . . . .
C3 C 0.7293(2) 0.3828(2) 0.7272(5) 0.0308(11) Uani 1 1 d . . . . .
H3 H 0.761706 0.357108 0.707749 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7421(2) 0.4367(2) 0.7894(5) 0.0286(11) Uani 1 1 d . . . . .
C5 C 0.6987(2) 0.47923(19) 0.8197(5) 0.0279(10) Uani 1 1 d . . . . .
C6 C 0.6707(2) 0.3056(2) 0.6221(5) 0.0316(11) Uani 1 1 d . . . . .
C7 C 0.6446(3) 0.2557(2) 0.6753(7) 0.0430(13) Uani 1 1 d . . . . .
H7 H 0.625873 0.257507 0.757898 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6462(3) 0.2027(3) 0.6060(7) 0.0533(17) Uani 1 1 d . . . . .
H8 H 0.629825 0.167296 0.641735 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6717(3) 0.2022(3) 0.4851(7) 0.0517(17) Uani 1 1 d . . . . .
H9 H 0.672053 0.166949 0.434233 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6970(3) 0.2541(2) 0.4388(7) 0.0455(14) Uani 1 1 d . . . . .
H10 H 0.715232 0.253444 0.355615 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8057(2) 0.44355(19) 0.8320(5) 0.0315(11) Uani 1 1 d . . . . .
C12 C 0.8200(2) 0.4585(2) 0.9584(6) 0.0386(13) Uani 1 1 d . . . . .
H12 H 0.789537 0.469365 1.017841 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8784(3) 0.4577(3) 0.9973(7) 0.0499(16) Uani 1 1 d . . . . .
H13 H 0.888744 0.467456 1.084071 0.060 Uiso 1 1 calc R U . . .
C14 C 0.9219(2) 0.4424(3) 0.9089(8) 0.0534(18) Uani 1 1 d . . . . .
H14 H 0.962629 0.441327 0.933616 0.064 Uiso 1 1 calc R U . . .
C15 C 0.9050(2) 0.4289(2) 0.7844(7) 0.0473(16) Uani 1 1 d . . . . .
H15 H 0.935140 0.419040 0.723273 0.057 Uiso 1 1 calc R U . . .
C16 C 0.55982(19) 0.37402(19) 0.6820(5) 0.0276(10) Uani 1 1 d . . . . .
C17 C 0.5473(2) 0.3519(2) 0.5594(5) 0.0325(11) Uani 1 1 d . . . . .
H17 H 0.577829 0.350027 0.495606 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4902(2) 0.3326(2) 0.5301(6) 0.0388(13) Uani 1 1 d . . . . .
H18 H 0.481495 0.315833 0.447620 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4459(2) 0.3381(2) 0.6235(6) 0.0415(13) Uani 1 1 d . . . . .
H19 H 0.406266 0.325740 0.605918 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4607(2) 0.3617(2) 0.7410(6) 0.0404(13) Uani 1 1 d . . . . .
H20 H 0.430196 0.366212 0.804120 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7124(2) 0.5409(2) 0.8553(5) 0.0279(11) Uani 1 1 d . . . . .
C22 C 0.7637(2) 0.5706(2) 0.8120(6) 0.0352(12) Uani 1 1 d . . . . .
H22 H 0.791124 0.550883 0.756534 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7738(2) 0.6280(2) 0.8501(6) 0.0426(15) Uani 1 1 d . . . . .
H23 H 0.809412 0.647690 0.824633 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7322(3) 0.6574(2) 0.9258(7) 0.0452(15) Uani 1 1 d . . . . .
H24 H 0.738463 0.697378 0.952449 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6819(2) 0.6270(2) 0.9611(6) 0.0394(13) Uani 1 1 d . . . . .
H25 H 0.652754 0.647488 1.010967 0.047 Uiso 1 1 calc R U . . .
Li1 Li 0.5307(3) 0.3995(3) 0.9633(9) 0.0297(18) Uani 1 1 d . . . . .
Cl1 Cl 0.8998(8) 0.3912(6) 1.4026(19) 0.074(2) Uani 0.52(3) 1 d D U P A 1
Cl2 Cl 0.8246(5) 0.4936(4) 1.373(2) 0.103(4) Uani 0.52(3) 1 d D U P A 1
C1 C 0.8288(9) 0.4204(9) 1.427(4) 0.055(3) Uani 0.52(3) 1 d D U P A 1
H1A H 0.799380 0.395813 1.379117 0.066 Uiso 0.52(3) 1 calc R U P A 1
H1B H 0.818839 0.418833 1.519989 0.066 Uiso 0.52(3) 1 calc R U P A 1
Cl1A Cl 0.8847(7) 0.3853(9) 1.405(3) 0.074(2) Uani 0.34(3) 1 d D U P A 2
Cl2A Cl 0.8132(7) 0.4850(9) 1.3287(19) 0.079(4) Uani 0.34(3) 1 d D U P A 2
C1A C 0.8164(13) 0.4207(18) 1.422(6) 0.055(3) Uani 0.34(3) 1 d D U P A 2
H1AA H 0.784256 0.393236 1.394535 0.066 Uiso 0.34(3) 1 calc R U P A 2
H1AB H 0.809881 0.430962 1.514039 0.066 Uiso 0.34(3) 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 0.0181 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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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 H1 103.9 . . ?
O1 P1 C26 115.6(2) . . ?
O1 P1 C5 114.9(2) . . ?
O1 P1 Li1 36.2(2) . . ?
O1 P1 Li1 38.6(2) . 4_657 ?
C26 P1 H1 103.5 . . ?
C26 P1 Li1 82.1(2) . . ?
C26 P1 Li1 154.2(2) . 4_657 ?
C5 P1 H1 113.5 . . ?
C5 P1 C26 105.0(2) . . ?
C5 P1 Li1 90.8(2) . 4_657 ?
C5 P1 Li1 141.9(2) . . ?
Li1 P1 H1 100.5 . . ?
Li1 P1 H1 88.0 4_657 . ?
Li1 P1 Li1 73.1(2) 4_657 . ?
P1 O1 Li1 116.1(3) . . ?
P1 O1 Li1 111.5(3) . 4_657 ?
Li1 O1 Li1 127.6(4) 4_657 . ?
C10 N1 C6 117.7(5) . . ?
C11 N2 C15 117.4(5) . . ?
C16 N3 C20 118.1(5) . . ?
C16 N3 Li1 125.4(4) . . ?
C20 N3 Li1 115.8(4) . . ?
C21 N4 Li1 126.9(4) . 4_657 ?
C25 N4 C21 118.3(4) . . ?
C25 N4 Li1 113.4(4) . 4_657 ?
C2 C26 P1 119.8(3) . . ?
C2 C26 C16 123.7(4) . . ?
C16 C26 P1 116.5(3) . . ?
C26 C2 C3 124.7(4) . . ?
C26 C2 C6 121.3(4) . . ?
C3 C2 C6 113.9(4) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 C2 124.5(4) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C11 114.7(4) . . ?
C5 C4 C3 123.4(4) . . ?
C5 C4 C11 121.8(4) . . ?
C4 C5 P1 120.2(3) . . ?
C4 C5 C21 123.8(4) . . ?
C21 C5 P1 116.0(3) . . ?
N1 C6 C2 115.3(4) . . ?
N1 C6 C7 122.5(5) . . ?
C7 C6 C2 122.2(5) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(6) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(6) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(6) . . ?
C10 C9 H9 120.7 . . ?
N1 C10 C9 123.3(6) . . ?
N1 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N2 C11 C4 116.2(5) . . ?
N2 C11 C12 122.1(5) . . ?
C12 C11 C4 121.4(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(6) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 H14 120.7 . . ?
N2 C15 C14 123.2(6) . . ?
N2 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N3 C16 C26 115.5(4) . . ?
N3 C16 C17 121.3(4) . . ?
C17 C16 C26 123.2(4) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.9(5) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.4(5) . . ?
C20 C19 H19 120.8 . . ?
N3 C20 C19 123.5(5) . . ?
N3 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
N4 C21 C5 116.8(4) . . ?
N4 C21 C22 120.4(4) . . ?
C22 C21 C5 122.7(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.1(5) . . ?
C25 C24 H24 121.0 . . ?
N4 C25 C24 123.6(5) . . ?
N4 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
P1 Li1 P1 155.0(3) 3_567 . ?
P1 Li1 Li1 54.7(3) 3_567 3_567 ?
P1 Li1 Li1 120.9(2) . 3_567 ?
P1 Li1 Li1 52.3(2) . 4_657 ?
P1 Li1 Li1 103.3(4) 3_567 4_657 ?
O1 Li1 P1 146.1(4) 3_567 . ?
O1 Li1 P1 127.2(4) . 3_567 ?
O1 Li1 P1 29.89(17) 3_567 3_567 ?
O1 Li1 P1 27.80(17) . . ?
O1 Li1 O1 127.5(5) 3_567 . ?
O1 Li1 N3 111.6(4) 3_567 . ?
O1 Li1 N3 99.8(4) . . ?
O1 Li1 N4 99.7(4) 3_567 3_567 ?
O1 Li1 N4 105.1(4) . 3_567 ?
O1 Li1 Li1 26.3(2) 3_567 3_567 ?
O1 Li1 Li1 101.8(3) 3_567 4_657 ?
O1 Li1 Li1 26.1(2) . 4_657 ?
O1 Li1 Li1 109.4(2) . 3_567 ?
N3 Li1 P1 130.9(3) . 3_567 ?
N3 Li1 P1 72.9(3) . . ?
N3 Li1 N4 113.4(4) . 3_567 ?
N3 Li1 Li1 100.7(4) . 3_567 ?
N3 Li1 Li1 118.3(4) . 4_657 ?
N4 Li1 P1 71.0(3) 3_567 3_567 ?
N4 Li1 P1 109.3(3) 3_567 . ?
N4 Li1 Li1 109.8(4) 3_567 4_657 ?
N4 Li1 Li1 125.6(5) 3_567 3_567 ?
Li1 Li1 Li1 87.19(13) 3_567 4_657 ?
Cl1 C1 H1A 109.4 . . ?
Cl1 C1 H1B 109.4 . . ?
Cl2 C1 Cl1 111.1(7) . . ?
Cl2 C1 H1A 109.4 . . ?
Cl2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
Cl1A C1A H1AA 109.4 . . ?
Cl1A C1A H1AB 109.4 . . ?
Cl2A C1A Cl1A 111.3(10) . . ?
Cl2A C1A H1AA 109.4 . . ?
Cl2A C1A H1AB 109.4 . . ?
H1AA C1A H1AB 108.0 . . ?
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 H1 1.5758 . ?
P1 O1 1.514(4) . ?
P1 C26 1.764(5) . ?
P1 C5 1.752(5) . ?
P1 Li1 2.918(8) . ?
P1 Li1 2.828(9) 4_657 ?
O1 Li1 1.897(9) 4_657 ?
O1 Li1 1.916(8) . ?
N1 C6 1.345(7) . ?
N1 C10 1.334(7) . ?
N2 C11 1.343(7) . ?
N2 C15 1.357(7) . ?
N3 C16 1.348(7) . ?
N3 C20 1.361(7) . ?
N3 Li1 2.040(10) . ?
N4 C21 1.358(6) . ?
N4 C25 1.348(6) . ?
N4 Li1 2.130(9) 4_657 ?
C26 C2 1.389(7) . ?
C26 C16 1.482(6) . ?
C2 C3 1.401(7) . ?
C2 C6 1.497(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(7) . ?
C4 C5 1.398(6) . ?
C4 C11 1.503(6) . ?
C5 C21 1.464(6) . ?
C6 C7 1.379(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(8) . ?
C25 H25 0.9500 . ?
Li1 Li1 3.421(11) 3_567 ?
Li1 Li1 3.421(11) 4_657 ?
Cl1 C1 1.740(8) . ?
Cl2 C1 1.737(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Cl1A C1A 1.736(11) . ?
Cl2A C1A 1.735(12) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 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 C26 C2 C3 -1.2(7) . . . . ?
P1 C26 C2 C6 175.2(4) . . . . ?
P1 C26 C16 N3 -40.8(5) . . . . ?
P1 C26 C16 C17 138.1(4) . . . . ?
P1 C5 C21 N4 25.9(6) . . . . ?
P1 C5 C21 C22 -151.5(4) . . . . ?
O1 P1 C26 C2 -116.6(4) . . . . ?
O1 P1 C26 C16 62.9(4) . . . . ?
O1 P1 C5 C4 110.6(5) . . . . ?
O1 P1 C5 C21 -70.0(4) . . . . ?
N1 C6 C7 C8 0.9(9) . . . . ?
N2 C11 C12 C13 -1.3(7) . . . . ?
N3 C16 C17 C18 -2.5(7) . . . . ?
N4 C21 C22 C23 3.4(8) . . . . ?
C26 P1 O1 Li1 178.8(3) . . . 4_657 ?
C26 P1 O1 Li1 -24.0(4) . . . . ?
C26 P1 C5 C4 -17.5(5) . . . . ?
C26 P1 C5 C21 161.8(4) . . . . ?
C26 C2 C3 C4 -5.3(9) . . . . ?
C26 C2 C6 N1 117.4(5) . . . . ?
C26 C2 C6 C7 -62.9(7) . . . . ?
C26 C16 C17 C18 178.6(5) . . . . ?
C2 C26 C16 N3 138.6(5) . . . . ?
C2 C26 C16 C17 -42.4(7) . . . . ?
C2 C3 C4 C5 -2.1(8) . . . . ?
C2 C3 C4 C11 173.0(5) . . . . ?
C2 C6 C7 C8 -178.8(5) . . . . ?
C3 C2 C6 N1 -65.8(6) . . . . ?
C3 C2 C6 C7 113.9(6) . . . . ?
C3 C4 C5 P1 14.7(7) . . . . ?
C3 C4 C5 C21 -164.6(5) . . . . ?
C3 C4 C11 N2 46.6(6) . . . . ?
C3 C4 C11 C12 -127.5(5) . . . . ?
C4 C5 C21 N4 -154.8(5) . . . . ?
C4 C5 C21 C22 27.9(8) . . . . ?
C4 C11 C12 C13 172.5(5) . . . . ?
C5 P1 O1 Li1 -146.6(3) . . . . ?
C5 P1 O1 Li1 56.1(4) . . . 4_657 ?
C5 P1 C26 C2 11.2(5) . . . . ?
C5 P1 C26 C16 -169.3(4) . . . . ?
C5 C4 C11 N2 -138.2(5) . . . . ?
C5 C4 C11 C12 47.6(7) . . . . ?
C5 C21 C22 C23 -179.4(5) . . . . ?
C6 N1 C10 C9 -0.4(8) . . . . ?
C6 C2 C3 C4 178.0(5) . . . . ?
C6 C7 C8 C9 -2.3(9) . . . . ?
C7 C8 C9 C10 2.4(10) . . . . ?
C8 C9 C10 N1 -1.1(10) . . . . ?
C10 N1 C6 C2 -179.8(5) . . . . ?
C10 N1 C6 C7 0.5(8) . . . . ?
C11 N2 C15 C14 0.4(8) . . . . ?
C11 C4 C5 P1 -160.1(4) . . . . ?
C11 C4 C5 C21 20.6(8) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C12 C13 C14 C15 0.3(8) . . . . ?
C13 C14 C15 N2 -0.9(9) . . . . ?
C15 N2 C11 C4 -173.4(4) . . . . ?
C15 N2 C11 C12 0.7(7) . . . . ?
C16 N3 C20 C19 1.4(8) . . . . ?
C16 C26 C2 C3 179.3(5) . . . . ?
C16 C26 C2 C6 -4.2(8) . . . . ?
C16 C17 C18 C19 2.6(8) . . . . ?
C17 C18 C19 C20 -0.8(8) . . . . ?
C18 C19 C20 N3 -1.2(9) . . . . ?
C20 N3 C16 C26 179.5(4) . . . . ?
C20 N3 C16 C17 0.5(7) . . . . ?
C21 N4 C25 C24 -1.5(9) . . . . ?
C21 C22 C23 C24 -3.1(9) . . . . ?
C22 C23 C24 C25 0.6(9) . . . . ?
C23 C24 C25 N4 1.8(10) . . . . ?
C25 N4 C21 C5 -178.5(5) . . . . ?
C25 N4 C21 C22 -1.1(7) . . . . ?
Li1 P1 O1 Li1 157.2(5) 4_657 . . . ?
Li1 P1 O1 Li1 -157.2(5) . . . 4_657 ?
Li1 P1 C26 C2 -114.9(6) 4_657 . . . ?
Li1 P1 C26 C2 -130.6(4) . . . . ?
Li1 P1 C26 C16 64.6(7) 4_657 . . . ?
Li1 P1 C26 C16 48.9(4) . . . . ?
Li1 P1 C5 C4 141.8(5) 4_657 . . . ?
Li1 P1 C5 C4 78.8(6) . . . . ?
Li1 P1 C5 C21 -101.8(5) . . . . ?
Li1 P1 C5 C21 -38.8(4) 4_657 . . . ?
Li1 N3 C16 C26 -10.3(6) . . . . ?
Li1 N3 C16 C17 170.7(4) . . . . ?
Li1 N3 C20 C19 -169.8(5) . . . . ?
Li1 N4 C21 C5 16.0(7) 4_657 . . . ?
Li1 N4 C21 C22 -166.6(5) 4_657 . . . ?
Li1 N4 C25 C24 165.9(6) 4_657 . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(3)
2 0.07(3)
