#------------------------------------------------------------------------------
#$Date: 2024-09-06 01:08:12 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294410 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/34/7133440.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_7133440
loop_
_publ_author_name
'Duari, Prakash'
'Mondal, Sunita'
'Jörges, Mike'
'Gessner, Viktoria H.'
_publ_section_title
;
 The lithium effect in ketenyl anion chemistry.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9372
_journal_page_last               9375
_journal_paper_doi               10.1039/d4cc03167a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C70 H66 Li2 O2 P4 Se2'
_chemical_formula_sum            'C70 H66 Li2 O2 P4 Se2'
_chemical_formula_weight         1234.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-22
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-31 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.72650(10)
_cell_length_b                   9.50190(10)
_cell_length_c                   20.4394(2)
_cell_measurement_reflns_used    26409
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8840
_cell_measurement_theta_min      2.8200
_cell_volume                     3030.50(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    108.00 178.00   0.50    0.44    --  105.91  45.00 -90.00  140
  2  ω     96.00 171.00   0.50    0.44    --  105.91 125.00 -90.00  150
  3  ω     96.00 132.00   0.50    0.44    --  105.91 125.00   0.00   72
  4  ω    135.00 169.00   0.50    0.44    --  105.91 125.00   0.00   68
  5  ω    118.00 143.00   0.50    0.44    --  105.91 102.00 142.00   50
  6  ω    -58.00  23.00   0.50    0.11    --  -47.28  57.00 120.00  162
  7  ω    -39.00  26.00   0.50    0.11    --  -47.28  38.00  60.00  130
  8  ω    -48.00 -22.00   0.50    0.44    --  -91.75  45.00   0.00   52
  9  ω    -47.00 -21.00   0.50    0.44    --  -91.75  45.00 -60.00   52
 10  ω    -48.00 -23.00   0.50    0.44    --  -91.75  45.00-120.00   50
 11  ω    -48.00 -21.00   0.50    0.44    --  -91.75  45.00-150.00   54
 12  ω    -14.00  11.00   0.50    0.11    --  -47.28  19.00-150.00   50
 13  ω    -48.00 -20.00   0.50    0.44    --  -91.75  45.00  90.00   56
 14  ω    -70.00  13.00   0.50    0.11    --  -47.28 102.00 142.00  166
 15  ω    -84.00 -43.00   0.50    0.44    --  -91.75 125.00 150.00   82
 16  ω    -74.00 -49.00   0.50    0.44    --  -91.75 102.00 142.00   50
 17  ω   -163.00 -78.00   0.50    0.44    --  -91.75 -15.00  30.00  170
 18  ω   -108.00 -82.00   0.50    0.11    --  -47.28 -19.00  90.00   52
 19  ω   -120.00 -76.00   0.50    0.44    --  -91.75 -61.00 150.00   88
 20  ω   -161.00-127.00   0.50    0.44    --  -91.75 -61.00 150.00   68
 21  ω   -160.00 -71.00   0.50    0.44    --  -91.75 -77.00 120.00  178
 22  ω   -164.00 -79.00   0.50    0.44    --  -91.75 -15.00   0.00  170
 23  ω   -138.00-111.00   0.50    0.44    --  -91.75-102.00  39.00   54
 24  ω   -119.00 -86.00   0.50    0.11    --  -47.28-125.00 150.00   66
 25  ω   -119.00 -91.00   0.50    0.11    --  -47.28-125.00  90.00   56
 26  ω   -118.00 -83.00   0.50    0.11    --  -47.28-125.00-120.00   70
 27  ω   -118.00 -87.00   0.50    0.11    --  -47.28-125.00-150.00   62
 28  ω     34.00  63.00   0.50    0.44    --  105.91 -94.00 -60.00   58
 29  ω     60.00 111.00   0.50    0.44    --  105.91-125.00-180.00  102
 30  ω     36.00 111.00   0.50    0.44    --  105.91-125.00 -90.00  150
 31  ω     83.00 110.00   0.50    0.44    --  105.91-125.00 -60.00   54
 32  ω     43.00 112.00   0.50    0.44    --  105.91-125.00  30.00  138
 33  ω     51.00 104.00   0.50    0.44    --  105.91-125.00  60.00  106
 34  ω     33.00  77.00   0.50    0.44    --  105.91 -94.00  60.00   88
 35  ω     81.00 106.00   0.50    0.44    --  105.91 -94.00  60.00   50
 36  ω     64.00 106.00   0.50    0.44    --  105.91-102.00  39.00   84
 37  ω     44.00 106.00   0.50    0.44    --  105.91 -94.00  90.00  124
 38  ω      9.00  70.00   0.50    0.11    --   47.28-102.00  39.00  122
 39  ω     74.00  99.00   0.50    0.44    --  105.91 -94.00 -60.00   50
 40  ω     42.00  73.00   0.50    0.44    --  105.91 -61.00 -90.00   62
 41  ω     35.00  63.00   0.50    0.44    --  105.91 -61.00 -60.00   56
 42  ω     49.00  74.00   0.50    0.44    --  105.91 -61.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0980477000
_diffrn_orient_matrix_UB_12      0.0079772000
_diffrn_orient_matrix_UB_13      -0.0012143000
_diffrn_orient_matrix_UB_21      0.0117756000
_diffrn_orient_matrix_UB_22      0.0473020000
_diffrn_orient_matrix_UB_23      0.0726384000
_diffrn_orient_matrix_UB_31      0.0014299000
_diffrn_orient_matrix_UB_32      0.1548215000
_diffrn_orient_matrix_UB_33      -0.0222225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38788
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.746
_diffrn_reflns_theta_min         2.832
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0422P)²+3.1317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5859
_reflns_number_total             6214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03167a2.cif
_cod_data_source_block           PD-440_auto_a
_cod_depositor_comments
'Adding full bibliography for 7133440--7133443.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133440
_shelx_shelxl_version_number     2019/3
_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_min   0.500
_shelx_estimated_absorpt_t_max   0.689
_cell_oxdiff_length_a            15.7232(2)
_cell_oxdiff_length_b            9.50480(13)
_cell_oxdiff_length_c            20.4401(2)
_cell_oxdiff_angle_alpha         89.9348(11)
_cell_oxdiff_angle_beta          97.2173(11)
_cell_oxdiff_angle_gamma         89.9948(11)
_cell_oxdiff_volume              3030.49(7)
_cell_oxdiff_measurement_reflns_used 26409
_oxdiff_exptl_absorpt_empirical_full_min 0.624
_oxdiff_exptl_absorpt_empirical_full_max 2.036
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
0106e17d3e74f56483180527d34abb82e2037126cc9
;
_diffrn_oxdiff_digest_hkl
;
01d2fa598c6f1b9eacb9bc5f2c405cdc1a4689
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C35 H34 P2 Li1 Se1 O1'
_chemical_oxdiff_usercomment     'vapor diffudion thf-hex'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
Se1 Se 0.50961(2) 0.38873(2) 0.58926(2) 0.02309(8) Uani 1 1 d . . . . .
P1 P 0.63428(3) 0.49269(5) 0.61219(2) 0.01914(11) Uani 1 1 d . . . . .
O1 O 0.60016(10) 0.23751(16) 0.44241(8) 0.0324(3) Uani 1 1 d . . . . .
C1 C 0.68397(12) 0.5120(2) 0.54493(9) 0.0207(4) Uani 1 1 d . . . . .
Li1 Li 0.5804(2) 0.4173(4) 0.48049(18) 0.0289(7) Uani 1 1 d . . . . .
C2 C 0.61015(12) 0.6600(2) 0.64967(10) 0.0231(4) Uani 1 1 d . . . . .
C3 C 0.58274(13) 0.6656(3) 0.71211(10) 0.0295(4) Uani 1 1 d . . . . .
H3 H 0.578847 0.581496 0.736677 0.035 Uiso 1 1 calc R U . . .
C4 C 0.56112(14) 0.7940(3) 0.73844(11) 0.0362(5) Uani 1 1 d . . . . .
H4 H 0.542223 0.797323 0.780783 0.043 Uiso 1 1 calc R U . . .
C5 C 0.56713(15) 0.9165(3) 0.70305(13) 0.0376(5) Uani 1 1 d . . . . .
H5 H 0.553074 1.004095 0.721347 0.045 Uiso 1 1 calc R U . . .
C6 C 0.59356(15) 0.9122(2) 0.64101(13) 0.0361(5) Uani 1 1 d . . . . .
H6 H 0.596955 0.996615 0.616580 0.043 Uiso 1 1 calc R U . . .
C7 C 0.61521(13) 0.7839(2) 0.61433(11) 0.0278(4) Uani 1 1 d . . . . .
H7 H 0.633518 0.781260 0.571778 0.033 Uiso 1 1 calc R U . . .
C8 C 0.69358(13) 0.3974(2) 0.68177(10) 0.0230(4) Uani 1 1 d . . . . .
C9 C 0.67663(14) 0.2562(2) 0.69311(10) 0.0284(4) Uani 1 1 d . . . . .
H9 H 0.628973 0.211718 0.668314 0.034 Uiso 1 1 calc R U . . .
C10 C 0.72873(15) 0.1795(2) 0.74035(11) 0.0322(5) Uani 1 1 d . . . . .
H10 H 0.716917 0.082935 0.747251 0.039 Uiso 1 1 calc R U . . .
C11 C 0.79776(14) 0.2438(2) 0.77731(11) 0.0318(5) Uani 1 1 d . . . . .
H11 H 0.833650 0.191389 0.809329 0.038 Uiso 1 1 calc R U . . .
C12 C 0.81423(14) 0.3850(2) 0.76734(11) 0.0300(5) Uani 1 1 d . . . . .
H12 H 0.861127 0.429676 0.793000 0.036 Uiso 1 1 calc R U . . .
C13 C 0.76265(13) 0.4614(2) 0.72015(10) 0.0255(4) Uani 1 1 d . . . . .
H13 H 0.774342 0.558246 0.713831 0.031 Uiso 1 1 calc R U . . .
C14 C 0.86283(12) 0.5913(2) 0.59968(9) 0.0217(4) Uani 1 1 d . . . . .
C15 C 0.84530(13) 0.7260(2) 0.62205(10) 0.0265(4) Uani 1 1 d . . . . .
H15 H 0.796765 0.776118 0.601739 0.032 Uiso 1 1 calc R U . . .
C16 C 0.89828(15) 0.7872(2) 0.67371(11) 0.0315(5) Uani 1 1 d . . . . .
H16 H 0.885933 0.878927 0.688449 0.038 Uiso 1 1 calc R U . . .
C17 C 0.96921(14) 0.7148(3) 0.70391(11) 0.0337(5) Uani 1 1 d . . . . .
H17 H 1.004977 0.756252 0.739645 0.040 Uiso 1 1 calc R U . . .
C18 C 0.98755(14) 0.5821(3) 0.68172(11) 0.0326(5) Uani 1 1 d . . . . .
H18 H 1.036329 0.532638 0.702039 0.039 Uiso 1 1 calc R U . . .
C19 C 0.93482(13) 0.5206(2) 0.62969(10) 0.0270(4) Uani 1 1 d . . . . .
H19 H 0.948119 0.429642 0.614574 0.032 Uiso 1 1 calc R U . . .
C20 C 0.80630(12) 0.61325(19) 0.46179(9) 0.0208(4) Uani 1 1 d . . . . .
C21 C 0.88736(13) 0.6698(2) 0.45690(10) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.931746 0.659718 0.492624 0.031 Uiso 1 1 calc R U . . .
C22 C 0.90355(14) 0.7405(2) 0.40032(11) 0.0288(4) Uani 1 1 d . . . . .
H22 H 0.958611 0.779558 0.397620 0.035 Uiso 1 1 calc R U . . .
C23 C 0.83957(15) 0.7539(2) 0.34800(11) 0.0320(5) Uani 1 1 d . . . . .
H23 H 0.850925 0.800721 0.308936 0.038 Uiso 1 1 calc R U . . .
C24 C 0.75877(15) 0.6993(3) 0.35238(11) 0.0360(5) Uani 1 1 d . . . . .
H24 H 0.714777 0.709261 0.316371 0.043 Uiso 1 1 calc R U . . .
C25 C 0.74175(14) 0.6298(2) 0.40936(11) 0.0292(4) Uani 1 1 d . . . . .
H25 H 0.686031 0.593774 0.412376 0.035 Uiso 1 1 calc R U . . .
C26 C 0.83345(12) 0.3412(2) 0.52055(10) 0.0234(4) Uani 1 1 d . . . . .
C27 C 0.88004(13) 0.3113(2) 0.46848(10) 0.0276(4) Uani 1 1 d . . . . .
H27 H 0.891246 0.383897 0.438760 0.033 Uiso 1 1 calc R U . . .
C28 C 0.91019(15) 0.1758(2) 0.45981(12) 0.0350(5) Uani 1 1 d . . . . .
H28 H 0.941712 0.156143 0.424129 0.042 Uiso 1 1 calc R U . . .
C29 C 0.89442(15) 0.0697(2) 0.50294(14) 0.0389(6) Uani 1 1 d . . . . .
H29 H 0.914778 -0.022891 0.496826 0.047 Uiso 1 1 calc R U . . .
C30 C 0.84910(17) 0.0986(2) 0.55482(16) 0.0440(6) Uani 1 1 d . . . . .
H30 H 0.838951 0.026043 0.584850 0.053 Uiso 1 1 calc R U . . .
C31 C 0.81818(16) 0.2332(2) 0.56345(13) 0.0370(5) Uani 1 1 d . . . . .
H31 H 0.786268 0.251755 0.599023 0.044 Uiso 1 1 calc R U . . .
C32 C 0.64275(16) 0.2175(3) 0.38474(11) 0.0359(5) Uani 1 1 d . . . . .
H32A H 0.691336 0.283843 0.385065 0.043 Uiso 1 1 calc R U . . .
H32B H 0.602402 0.233950 0.344282 0.043 Uiso 1 1 calc R U . . .
C33 C 0.67441(19) 0.0683(3) 0.38679(14) 0.0465(6) Uani 1 1 d . . . . .
H33A H 0.736702 0.064614 0.401784 0.056 Uiso 1 1 calc R U . . .
H33B H 0.663333 0.024236 0.342647 0.056 Uiso 1 1 calc R U . . .
C34 C 0.62498(19) -0.0056(3) 0.43497(16) 0.0479(6) Uani 1 1 d . . . . .
H34A H 0.659922 -0.080293 0.458996 0.057 Uiso 1 1 calc R U . . .
H34B H 0.571716 -0.047767 0.412335 0.057 Uiso 1 1 calc R U . . .
P2 P 0.78609(3) 0.51389(5) 0.53458(2) 0.01823(11) Uani 1 1 d . . . . .
C35 C 0.60508(18) 0.1109(2) 0.48128(13) 0.0395(6) Uani 1 1 d . . . . .
H35A H 0.549965 0.092761 0.498463 0.047 Uiso 1 1 calc R U . . .
H35B H 0.650925 0.118548 0.518970 0.047 Uiso 1 1 calc R U . . .
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'
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 3 0.0784
-2 -3 -11 0.0824
2 4 10 0.1067
0 6 -6 0.1275
-1 -5 6 0.0878
-2 5 8 0.1080
1 5 -6 0.1257
3 -4 -10 0.0723
10 0 0 0.0874
-10 0 0 0.0479
-1 6 6 0.1078
-2 0 13 0.1395
7 2 -9 0.1108
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
P1 Se1 Li1 70.84(8) . . ?
P1 Se1 Li1 101.92(8) . 3_666 ?
Li1 Se1 Li1 74.03(13) . 3_666 ?
C1 P1 C2 113.08(9) . . ?
C1 P1 C8 116.45(9) . . ?
C2 P1 C8 102.49(9) . . ?
C1 P1 Se1 111.73(7) . . ?
C2 P1 Se1 104.77(6) . . ?
C8 P1 Se1 107.29(7) . . ?
C1 P1 Li1 50.03(10) . . ?
C2 P1 Li1 124.75(10) . . ?
C8 P1 Li1 132.70(10) . . ?
Se1 P1 Li1 61.71(8) . . ?
C35 O1 C32 110.10(17) . . ?
C35 O1 Li1 121.38(17) . . ?
C32 O1 Li1 124.42(18) . . ?
P2 C1 P1 132.04(12) . . ?
P2 C1 Li1 126.87(14) . . ?
P1 C1 Li1 93.53(13) . . ?
O1 Li1 C1 118.06(19) . . ?
O1 Li1 Se1 111.04(17) . . ?
C1 Li1 Se1 83.89(13) . . ?
O1 Li1 Se1 120.47(17) . 3_666 ?
C1 Li1 Se1 110.65(16) . 3_666 ?
Se1 Li1 Se1 105.98(13) . 3_666 ?
C7 C2 C3 119.14(19) . . ?
C7 C2 P1 119.46(15) . . ?
C3 C2 P1 121.33(17) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.3(2) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C13 118.52(19) . . ?
C9 C8 P1 120.92(16) . . ?
C13 C8 P1 120.22(15) . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C19 C14 C15 118.72(19) . . ?
C19 C14 P2 123.48(16) . . ?
C15 C14 P2 117.74(15) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.6(2) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C25 C20 C21 119.08(18) . . ?
C25 C20 P2 120.19(15) . . ?
C21 C20 P2 120.69(15) . . ?
C22 C21 C20 120.59(19) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.0(2) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C31 C26 C27 118.64(19) . . ?
C31 C26 P2 117.08(16) . . ?
C27 C26 P2 124.22(16) . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
O1 C32 C33 106.8(2) . . ?
O1 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
O1 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C32 C33 C34 105.2(2) . . ?
C32 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
C32 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C33 C34 C35 103.5(2) . . ?
C33 C34 H34A 111.1 . . ?
C35 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
C35 C34 H34B 111.1 . . ?
H34A C34 H34B 109.0 . . ?
C1 P2 C20 112.51(9) . . ?
C1 P2 C14 118.38(9) . . ?
C20 P2 C14 102.61(9) . . ?
C1 P2 C26 115.52(9) . . ?
C20 P2 C26 102.69(9) . . ?
C14 P2 C26 103.18(9) . . ?
O1 C35 C34 105.5(2) . . ?
O1 C35 H35A 110.6 . . ?
C34 C35 H35A 110.6 . . ?
O1 C35 H35B 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.8 . . ?
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
Se1 P1 2.1933(5) . ?
Se1 Li1 2.622(4) . ?
Se1 Li1 2.632(4) 3_666 ?
P1 C1 1.6737(19) . ?
P1 C2 1.825(2) . ?
P1 C8 1.839(2) . ?
P1 Li1 2.812(4) . ?
O1 C35 1.438(3) . ?
O1 C32 1.439(3) . ?
O1 Li1 1.919(4) . ?
C1 P2 1.6459(19) . ?
C1 Li1 2.159(4) . ?
C2 C7 1.388(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 C13 1.398(3) . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.392(3) . ?
C14 C15 1.398(3) . ?
C14 P2 1.835(2) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.390(3) . ?
C20 C21 1.398(3) . ?
C20 P2 1.823(2) . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.390(3) . ?
C26 C27 1.395(3) . ?
C26 P2 1.839(2) . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.502(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.502(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.514(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
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
-0.7278 -6.0389 2.6319 0.0200 -0.1030 -0.9945
-1.9310 -3.2834 -10.5551 0.1760 -0.9448 -0.2765
1.9216 3.7819 9.7961 -0.1701 0.9131 0.3706
0.2597 5.5766 -5.6498 0.0259 -0.1435 0.9893
-1.1210 -5.4690 6.0883 0.0589 0.1703 -0.9836
-2.4684 4.8963 7.7636 0.2717 0.7665 0.5820
1.2216 5.3782 -6.4409 -0.0690 -0.1991 0.9775
2.9914 -3.8025 -10.1187 -0.3113 -0.8796 -0.3596
10.1109 0.0087 0.1432 -0.9915 0.1299 0.0126
-10.1101 0.0025 -0.1507 0.9915 -0.1299 -0.0107
-0.5098 5.5717 5.7119 0.0875 0.6724 0.7350
-2.4154 -0.4083 13.1527 0.2176 0.9076 -0.3590
7.3062 2.1812 -9.1140 -0.6879 -0.4728 0.5507
