#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:10:01 +0300 (Fri, 05 May 2023) $
#$Revision: 283037 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/11/7131145.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_7131145
loop_
_publ_author_name
'Yang, Guang'
'Wu, Yuchao'
'Lv, Zengxiang'
'Jiang, Xinyuan'
'Shi, Jianhang'
'Zhang, Yuzhen'
'Chen, Ming'
'Ni, Lubin'
'Diao, Guowang'
'Wei, Yongge'
_publ_section_title
;
 Keggin-type polyoxometalate-based crown ether complex for lithium-sulfur
 batteries.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              788
_journal_page_last               791
_journal_paper_doi               10.1039/d2cc05904e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'O40 P W12, 3(C12 H24 O6), 2(C2 H3 N), Cl, 3(Li)'
_chemical_formula_sum            'C40 H78 Cl Li3 N2 O58 P W12'
_chemical_formula_weight         3808.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-10-24 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 140.504(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.536(3)
_cell_length_b                   13.4053(14)
_cell_length_c                   20.948(2)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.70
_cell_volume                     4560.8(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22224
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.508
_exptl_absorpt_coefficient_mu    15.205
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.773
_exptl_crystal_description       block
_exptl_crystal_F_000             3450
_refine_diff_density_max         2.431
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5433
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0420
_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)+(0.0629P)²+45.3947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4189
_reflns_number_total             5433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05904e2.cif
_cod_data_source_block           LZX2019122801_0m
_cod_depositor_comments          'Adding full bibliography for 7131145.cif.'
_cod_original_cell_volume        4560.8(8)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7131145
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
W1 W 0.71911(3) 0.500000 0.69848(4) 0.03459(14) Uani 1 2 d S T P . .
W2 W 0.61387(2) 0.68502(3) 0.69090(3) 0.03875(13) Uani 1 1 d . . . . .
W3 W 0.39503(2) 0.69176(3) 0.48711(3) 0.03957(13) Uani 1 1 d . . . . .
W4 W 0.50165(3) 0.500000 0.67129(4) 0.04405(16) Uani 1 2 d S T P . .
P1 P 0.500000 0.500000 0.500000 0.0212(8) Uani 1 4 d S T P . .
O1 O 0.6692(5) 0.7703(6) 0.7827(5) 0.066(2) Uani 1 1 d . . . . .
O2 O 0.3425(5) 0.7800(6) 0.4771(7) 0.062(2) Uani 1 1 d . . . . .
O3 O 0.8221(7) 0.500000 0.7938(9) 0.082(4) Uani 1 2 d S T P . .
O4 O 0.6911(6) 0.4020(6) 0.6131(6) 0.067(2) Uani 1 1 d . . . . .
O5 O 0.5845(4) 0.5956(7) 0.7286(6) 0.082(3) Uani 1 1 d . . . . .
O6 O 0.3862(6) 0.7352(6) 0.3941(6) 0.066(2) Uani 1 1 d . . . . .
O7 O 0.5047(5) 0.7361(9) 0.5924(7) 0.096(4) Uani 1 1 d . . . . .
O8 O 0.6956(6) 0.5952(5) 0.7415(7) 0.067(2) Uani 1 1 d . . . . .
O9 O 0.4236(4) 0.5995(8) 0.5788(6) 0.086(3) Uani 1 1 d . . . . .
O10 O 0.5007(6) 0.500000 0.7508(7) 0.051(2) Uani 1 2 d S T P . .
O11 O 0.5015(6) 0.4292(8) 0.5608(8) 0.027(2) Uani 0.5 1 d . . P . .
O12 O 0.5758(7) 0.5600(8) 0.5691(8) 0.028(2) Uani 0.5 1 d . . P . .
O13 O 0.9181(5) 0.6792(6) 0.7030(7) 0.068(2) Uani 1 1 d . . . . .
O14 O 1.0789(6) 0.6795(7) 0.8927(7) 0.079(3) Uani 1 1 d . . . . .
O15 O 0.8261(6) 0.500000 0.6256(8) 0.065(3) Uani 1 2 d S T P . .
O16 O 1.1648(7) 0.500000 0.9631(8) 0.076(4) Uani 1 2 d S T P . .
O17 O 0.0783(5) 0.8169(7) 0.0994(7) 0.080(3) Uani 1 1 d . . . . .
O18 O 0.1705(7) 1.000000 0.1861(9) 0.078(4) Uani 1 2 d S T P . .
C1 C 0.8300(7) 0.6739(10) 0.6319(10) 0.073(4) Uani 1 1 d . . . . .
H1A H 0.820040 0.669568 0.668194 0.088 Uiso 1 1 calc R U . . .
H1B H 0.803672 0.734068 0.591511 0.088 Uiso 1 1 calc R U . . .
C2 C 0.9543(9) 0.7662(11) 0.7623(11) 0.080(4) Uani 1 1 d . . . . .
H2A H 0.949119 0.766954 0.803613 0.096 Uiso 1 1 calc R U . . .
H2B H 0.927458 0.825082 0.720075 0.096 Uiso 1 1 calc R U . . .
C3 C 1.2005(9) 0.5876(16) 1.0228(11) 0.105(6) Uani 1 1 d . . . . .
H3A H 1.259605 0.586054 1.071664 0.125 Uiso 1 1 calc R U . . .
H3B H 1.190534 0.589448 1.059040 0.125 Uiso 1 1 calc R U . . .
C4 C 0.7950(7) 0.5886(10) 0.5679(9) 0.067(3) Uani 1 1 d . . . . .
H4A H 0.735537 0.590251 0.515782 0.080 Uiso 1 1 calc R U . . .
H4B H 0.808990 0.589700 0.536032 0.080 Uiso 1 1 calc R U . . .
C5 C 1.0412(10) 0.7645(13) 0.8256(13) 0.097(5) Uani 1 1 d . . . . .
H5A H 1.046282 0.757985 0.784385 0.117 Uiso 1 1 calc R U . . .
H5B H 1.068109 0.825810 0.863916 0.117 Uiso 1 1 calc R U . . .
C6 C 1.1671(9) 0.6754(14) 0.9626(12) 0.098(5) Uani 1 1 d . . . . .
H6A H 1.176513 0.673985 0.925669 0.118 Uiso 1 1 calc R U . . .
H6B H 1.193948 0.734187 1.005071 0.118 Uiso 1 1 calc R U . . .
C7 C 0.1959(8) 0.9098(14) 0.2397(11) 0.103(6) Uani 1 1 d . . . . .
H7A H 0.255534 0.907780 0.297364 0.124 Uiso 1 1 calc R U . . .
H7B H 0.175577 0.908577 0.264131 0.124 Uiso 1 1 calc R U . . .
C8 C 0.1670(8) 0.8257(13) 0.1801(12) 0.093(5) Uani 1 1 d . . . . .
H8A H 0.191617 0.766504 0.221849 0.112 Uiso 1 1 calc R U . . .
H8B H 0.184141 0.829366 0.151958 0.112 Uiso 1 1 calc R U . . .
C9 C 0.0434(9) 0.7283(14) 0.0361(12) 0.095(5) Uani 1 1 d . . . . .
H9A H 0.055772 0.728887 0.002439 0.114 Uiso 1 1 calc R U . . .
H9B H 0.067308 0.668612 0.077077 0.114 Uiso 1 1 calc R U . . .
C10 C 0.7651(15) 1.000000 0.9122(19) 0.133(11) Uani 1 2 d DS T P . .
C11 C 0.6799(14) 1.000000 0.8035(18) 0.109(8) Uani 1 2 d DS T P . .
H11A H 0.641719 0.971702 0.797453 0.163 Uiso 0.5 1 calc R U P A -1
H11B H 0.680002 0.961061 0.765104 0.163 Uiso 0.5 1 calc R U P A -1
H11C H 0.663890 1.067238 0.778719 0.163 Uiso 0.5 1 calc R U P A -1
N1 N 0.8312(15) 1.000000 0.992(2) 0.23(2) Uani 1 2 d DS T P . .
Cl1 Cl 0.9814(9) 0.500000 0.8549(11) 0.120(5) Uani 0.5 2 d S T P . .
Li1 Li 1.0027(15) 0.500000 0.7253(19) 0.013(7) Uani 0.5 2 d S T P . .
Li2 Li -0.0125(12) 1.000000 0.0643(15) 0.030(4) Uiso 1 2 d S . P . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
W W -0.8490 6.8722 '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
O3 W1 O4 103.4(4) . . ?
O3 W1 O4 103.4(4) . 6_565 ?
O4 W1 O4 89.9(5) . 6_565 ?
O3 W1 O8 102.4(4) . . ?
O4 W1 O8 154.0(4) . . ?
O4 W1 O8 87.3(3) 6_565 . ?
O3 W1 O8 102.4(4) . 6_565 ?
O4 W1 O8 87.3(3) . 6_565 ?
O4 W1 O8 154.0(4) 6_565 6_565 ?
O8 W1 O8 84.1(5) . 6_565 ?
O3 W1 O12 160.9(2) . . ?
O4 W1 O12 91.7(4) . . ?
O4 W1 O12 64.5(4) 6_565 . ?
O8 W1 O12 63.9(4) . . ?
O8 W1 O12 89.8(4) 6_565 . ?
O3 W1 O12 160.9(2) . 6_565 ?
O4 W1 O12 64.5(4) . 6_565 ?
O4 W1 O12 91.7(4) 6_565 6_565 ?
O8 W1 O12 89.8(4) . 6_565 ?
O8 W1 O12 63.8(4) 6_565 6_565 ?
O12 W1 O12 38.1(5) . 6_565 ?
O1 W2 O8 101.8(4) . . ?
O1 W2 O5 102.0(5) . . ?
O8 W2 O5 89.1(4) . . ?
O1 W2 O6 103.0(4) . 2_656 ?
O8 W2 O6 87.3(3) . 2_656 ?
O5 W2 O6 154.9(4) . 2_656 ?
O1 W2 O7 103.3(5) . . ?
O8 W2 O7 154.8(5) . . ?
O5 W2 O7 87.7(3) . . ?
O6 W2 O7 85.2(4) 2_656 . ?
O1 W2 O11 159.1(4) . 6_565 ?
O8 W2 O11 93.7(4) . 6_565 ?
O5 W2 O11 64.0(4) . 6_565 ?
O6 W2 O11 91.5(4) 2_656 6_565 ?
O7 W2 O11 62.5(4) . 6_565 ?
O2 W3 O6 102.0(4) . . ?
O2 W3 O7 104.3(5) . . ?
O6 W3 O7 89.8(4) . . ?
O2 W3 O9 103.4(5) . . ?
O6 W3 O9 154.3(4) . . ?
O7 W3 O9 87.5(3) . . ?
O2 W3 O4 101.2(4) . 5_666 ?
O6 W3 O4 87.1(3) . 5_666 ?
O7 W3 O4 154.4(5) . 5_666 ?
O9 W3 O4 84.4(4) . 5_666 ?
O2 W3 O11 160.7(4) . 6_565 ?
O6 W3 O11 92.6(4) . 6_565 ?
O7 W3 O11 62.8(4) . 6_565 ?
O9 W3 O11 63.5(4) . 6_565 ?
O4 W3 O11 91.9(4) 5_666 6_565 ?
O10 W4 O9 101.8(4) . . ?
O10 W4 O9 101.8(4) . 6_565 ?
O9 W4 O9 90.2(6) . 6_565 ?
O10 W4 O5 103.5(4) . 6_565 ?
O9 W4 O5 154.5(4) . 6_565 ?
O9 W4 O5 87.2(3) 6_565 6_565 ?
O10 W4 O5 103.5(4) . . ?
O9 W4 O5 87.2(3) . . ?
O9 W4 O5 154.5(4) 6_565 . ?
O5 W4 O5 84.4(6) 6_565 . ?
O10 W4 O11 157.7(3) . 6_565 ?
O9 W4 O11 62.3(4) . 6_565 ?
O9 W4 O11 94.2(4) 6_565 6_565 ?
O5 W4 O11 92.7(4) 6_565 6_565 ?
O5 W4 O11 62.4(4) . 6_565 ?
O10 W4 O11 157.7(3) . . ?
O9 W4 O11 94.2(4) . . ?
O9 W4 O11 62.3(4) 6_565 . ?
O5 W4 O11 62.4(4) 6_565 . ?
O5 W4 O11 92.7(4) . . ?
O11 W4 O11 44.7(5) 6_565 . ?
O12 P1 O12 113.7(8) 5_666 6_565 ?
O12 P1 O12 66.3(8) 5_666 2_656 ?
O12 P1 O12 180.0 6_565 2_656 ?
O12 P1 O12 180.0 5_666 . ?
O12 P1 O12 66.3(8) 6_565 . ?
O12 P1 O12 113.7(8) 2_656 . ?
O12 P1 O11 69.9(6) 5_666 . ?
O12 P1 O11 71.4(6) 6_565 . ?
O12 P1 O11 108.6(6) 2_656 . ?
O12 P1 O11 110.1(6) . . ?
O12 P1 O11 71.4(6) 5_666 2_656 ?
O12 P1 O11 69.9(6) 6_565 2_656 ?
O12 P1 O11 110.1(6) 2_656 2_656 ?
O12 P1 O11 108.6(6) . 2_656 ?
O11 P1 O11 105.4(8) . 2_656 ?
O12 P1 O11 108.6(6) 5_666 6_565 ?
O12 P1 O11 110.1(6) 6_565 6_565 ?
O12 P1 O11 69.9(6) 2_656 6_565 ?
O12 P1 O11 71.4(6) . 6_565 ?
O11 P1 O11 74.6(8) . 6_565 ?
O11 P1 O11 180.0 2_656 6_565 ?
O12 P1 O11 110.1(6) 5_666 5_666 ?
O12 P1 O11 108.6(6) 6_565 5_666 ?
O12 P1 O11 71.4(6) 2_656 5_666 ?
O12 P1 O11 69.9(6) . 5_666 ?
O11 P1 O11 180.0 . 5_666 ?
O11 P1 O11 74.6(8) 2_656 5_666 ?
O11 P1 O11 105.4(8) 6_565 5_666 ?
W1 O4 W3 141.2(5) . 5_666 ?
W2 O5 W4 140.5(5) . . ?
W3 O6 W2 140.9(5) . 2_656 ?
W3 O7 W2 140.2(7) . . ?
W2 O8 W1 141.4(5) . . ?
W4 O9 W3 141.2(5) . . ?
P1 O11 O12 52.5(5) . 5_666 ?
P1 O11 O12 51.9(5) . 6_565 ?
O12 O11 O12 89.0(7) 5_666 6_565 ?
P1 O11 W3 125.0(6) . 6_565 ?
O12 O11 W3 72.5(5) 5_666 6_565 ?
O12 O11 W3 134.7(7) 6_565 6_565 ?
P1 O11 W2 124.0(5) . 6_565 ?
O12 O11 W2 137.4(7) 5_666 6_565 ?
O12 O11 W2 72.2(5) 6_565 6_565 ?
W3 O11 W2 93.8(4) 6_565 6_565 ?
P1 O11 W4 120.4(6) . . ?
O12 O11 W4 127.3(6) 5_666 . ?
O12 O11 W4 129.9(6) 6_565 . ?
W3 O11 W4 92.5(4) 6_565 . ?
W2 O11 W4 92.5(4) 6_565 . ?
P1 O12 O12 56.9(4) . 6_565 ?
P1 O12 O11 57.6(5) . 5_666 ?
O12 O12 O11 94.8(5) 6_565 5_666 ?
P1 O12 O11 56.8(5) . 6_565 ?
O12 O12 O11 94.7(5) 6_565 6_565 ?
O11 O12 O11 90.2(7) 5_666 6_565 ?
P1 O12 W1 127.8(6) . . ?
O12 O12 W1 70.9(2) 6_565 . ?
O11 O12 W1 132.5(7) 5_666 . ?
O11 O12 W1 134.7(7) 6_565 . ?
C2 O13 C1 112.7(10) . . ?
C5 O14 C6 110.9(12) . . ?
C4 O15 C4 113.4(13) 6_565 . ?
C3 O16 C3 111.7(17) 6_565 . ?
C8 O17 C9 115.8(12) . . ?
C7 O18 C7 116.6(18) . 6_575 ?
C4 C1 O13 110.5(11) . . ?
C4 C1 H1A 109.5 . . ?
O13 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
O13 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
O13 C2 C5 106.8(13) . . ?
O13 C2 H2A 110.4 . . ?
C5 C2 H2A 110.4 . . ?
O13 C2 H2B 110.4 . . ?
C5 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O16 C3 C6 111.3(12) . . ?
O16 C3 H3A 109.4 . . ?
C6 C3 H3A 109.4 . . ?
O16 C3 H3B 109.4 . . ?
C6 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
O15 C4 C1 109.6(10) . . ?
O15 C4 H4A 109.8 . . ?
C1 C4 H4A 109.8 . . ?
O15 C4 H4B 109.8 . . ?
C1 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
O14 C5 C2 107.3(12) . . ?
O14 C5 H5A 110.3 . . ?
C2 C5 H5A 110.3 . . ?
O14 C5 H5B 110.3 . . ?
C2 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
C3 C6 O14 108.9(14) . . ?
C3 C6 H6A 109.9 . . ?
O14 C6 H6A 109.9 . . ?
C3 C6 H6B 109.9 . . ?
O14 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 O18 112.1(14) . . ?
C8 C7 H7A 109.2 . . ?
O18 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
O18 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 O17 112.4(13) . . ?
C7 C8 H8A 109.1 . . ?
O17 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
O17 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C9 C9 O17 108.8(11) 2 . ?
C9 C9 H9A 109.9 2 . ?
O17 C9 H9A 109.9 . . ?
C9 C9 H9B 109.9 2 . ?
O17 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N1 C10 C11 175(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O3 1.674(11) . ?
W1 O4 1.860(7) . ?
W1 O4 1.860(7) 6_565 ?
W1 O8 1.907(7) . ?
W1 O8 1.907(7) 6_565 ?
W1 O12 2.465(11) . ?
W1 O12 2.465(11) 6_565 ?
W2 O1 1.676(7) . ?
W2 O8 1.875(8) . ?
W2 O5 1.881(7) . ?
W2 O6 1.901(7) 2_656 ?
W2 O7 1.903(8) . ?
W2 O11 2.436(11) 6_565 ?
W3 O2 1.676(7) . ?
W3 O6 1.874(7) . ?
W3 O7 1.878(8) . ?
W3 O9 1.895(7) . ?
W3 O4 1.923(8) 5_666 ?
W3 O11 2.434(10) 6_565 ?
W4 O10 1.686(9) . ?
W4 O9 1.883(8) . ?
W4 O9 1.883(8) 6_565 ?
W4 O5 1.907(8) 6_565 ?
W4 O5 1.908(8) . ?
W4 O11 2.498(11) 6_565 ?
W4 O11 2.498(11) . ?
P1 O12 1.472(11) 5_666 ?
P1 O12 1.472(11) 6_565 ?
P1 O12 1.472(11) 2_656 ?
P1 O12 1.472(11) . ?
P1 O11 1.566(11) . ?
P1 O11 1.566(11) 2_656 ?
P1 O11 1.566(11) 6_565 ?
P1 O11 1.566(11) 5_666 ?
O11 O12 1.742(15) 5_666 ?
O11 O12 1.773(15) 6_565 ?
O12 O12 1.61(2) 6_565 ?
O13 C2 1.409(16) . ?
O13 C1 1.455(14) . ?
O14 C5 1.454(18) . ?
O14 C6 1.460(17) . ?
O15 C4 1.421(14) 6_565 ?
O15 C4 1.421(14) . ?
O16 C3 1.419(18) 6_565 ?
O16 C3 1.419(18) . ?
O17 C8 1.448(16) . ?
O17 C9 1.462(19) . ?
O18 C7 1.421(18) . ?
O18 C7 1.421(18) 6_575 ?
C1 C4 1.434(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C5 1.46(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C6 1.43(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.40(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.42(3) 2 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N1 1.134(18) . ?
C10 C11 1.507(18) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
Li2 Li2 3.21(4) 5_575 ?
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
O3 W1 O4 W3 152.8(8) . . . 5_666 ?
O4 W1 O4 W3 -103.4(6) 6_565 . . 5_666 ?
O8 W1 O4 W3 -19.8(13) . . . 5_666 ?
O8 W1 O4 W3 50.7(8) 6_565 . . 5_666 ?
O12 W1 O4 W3 -39.0(8) . . . 5_666 ?
O12 W1 O4 W3 -11.5(7) 6_565 . . 5_666 ?
O1 W2 O5 W4 154.7(9) . . . . ?
O8 W2 O5 W4 -103.4(9) . . . . ?
O6 W2 O5 W4 -21.8(15) 2_656 . . . ?
O7 W2 O5 W4 51.6(9) . . . . ?
O11 W2 O5 W4 -8.8(8) 6_565 . . . ?
O2 W3 O6 W2 -152.8(8) . . . 2_656 ?
O7 W3 O6 W2 102.6(9) . . . 2_656 ?
O9 W3 O6 W2 18.6(14) . . . 2_656 ?
O4 W3 O6 W2 -51.9(8) 5_666 . . 2_656 ?
O11 W3 O6 W2 39.9(8) 6_565 . . 2_656 ?
O2 W3 O7 W2 154.9(8) . . . . ?
O6 W3 O7 W2 -102.7(9) . . . . ?
O9 W3 O7 W2 51.7(9) . . . . ?
O4 W3 O7 W2 -19.9(14) 5_666 . . . ?
O11 W3 O7 W2 -9.7(7) 6_565 . . . ?
O1 W2 O8 W1 -153.3(7) . . . . ?
O5 W2 O8 W1 104.6(8) . . . . ?
O6 W2 O8 W1 -50.6(7) 2_656 . . . ?
O7 W2 O8 W1 22.0(13) . . . . ?
O11 W2 O8 W1 40.7(8) 6_565 . . . ?
O10 W4 O9 W3 154.7(9) . . . . ?
O9 W4 O9 W3 -103.2(8) 6_565 . . . ?
O5 W4 O9 W3 -19.2(16) 6_565 . . . ?
O5 W4 O9 W3 51.5(10) . . . . ?
O11 W4 O9 W3 -8.6(8) 6_565 . . . ?
O11 W4 O9 W3 -41.0(10) . . . . ?
O2 W3 O9 W4 -156.1(9) . . . . ?
O6 W3 O9 W4 32.5(15) . . . . ?
O7 W3 O9 W4 -52.0(10) . . . . ?
O4 W3 O9 W4 103.6(10) 5_666 . . . ?
O11 W3 O9 W4 8.7(8) 6_565 . . . ?
O12 P1 O11 O12 -125.1(8) 6_565 . . 5_666 ?
O12 P1 O11 O12 54.9(8) 2_656 . . 5_666 ?
O12 P1 O11 O12 180.003(2) . . . 5_666 ?
O11 P1 O11 O12 -63.0(5) 2_656 . . 5_666 ?
O11 P1 O11 O12 117.0(5) 6_565 . . 5_666 ?
O12 P1 O11 O12 125.1(8) 5_666 . . 6_565 ?
O12 P1 O11 O12 180.000(6) 2_656 . . 6_565 ?
O12 P1 O11 O12 -54.9(8) . . . 6_565 ?
O11 P1 O11 O12 62.1(5) 2_656 . . 6_565 ?
O11 P1 O11 O12 -117.9(5) 6_565 . . 6_565 ?
O12 P1 O11 W3 2.3(6) 5_666 . . 6_565 ?
O12 P1 O11 W3 -122.8(8) 6_565 . . 6_565 ?
O12 P1 O11 W3 57.2(8) 2_656 . . 6_565 ?
O12 P1 O11 W3 -177.7(6) . . . 6_565 ?
O11 P1 O11 W3 -60.7(5) 2_656 . . 6_565 ?
O11 P1 O11 W3 119.3(5) 6_565 . . 6_565 ?
O12 P1 O11 W2 127.0(8) 5_666 . . 6_565 ?
O12 P1 O11 W2 1.9(6) 6_565 . . 6_565 ?
O12 P1 O11 W2 -178.1(6) 2_656 . . 6_565 ?
O12 P1 O11 W2 -53.0(8) . . . 6_565 ?
O11 P1 O11 W2 63.9(5) 2_656 . . 6_565 ?
O11 P1 O11 W2 -116.1(5) 6_565 . . 6_565 ?
O12 P1 O11 W4 -115.8(7) 5_666 . . . ?
O12 P1 O11 W4 119.1(7) 6_565 . . . ?
O12 P1 O11 W4 -60.9(7) 2_656 . . . ?
O12 P1 O11 W4 64.2(7) . . . . ?
O11 P1 O11 W4 -178.9(8) 2_656 . . . ?
O11 P1 O11 W4 1.1(8) 6_565 . . . ?
O12 P1 O12 O12 180.000(1) 2_656 . . 6_565 ?
O11 P1 O12 O12 57.8(5) . . . 6_565 ?
O11 P1 O12 O12 -57.1(5) 2_656 . . 6_565 ?
O11 P1 O12 O12 122.9(5) 6_565 . . 6_565 ?
O11 P1 O12 O12 -122.2(5) 5_666 . . 6_565 ?
O12 P1 O12 O11 122.2(5) 6_565 . . 5_666 ?
O12 P1 O12 O11 -57.8(5) 2_656 . . 5_666 ?
O11 P1 O12 O11 179.998(1) . . . 5_666 ?
O11 P1 O12 O11 65.1(8) 2_656 . . 5_666 ?
O11 P1 O12 O11 -114.9(8) 6_565 . . 5_666 ?
O12 P1 O12 O11 -122.9(5) 6_565 . . 6_565 ?
O12 P1 O12 O11 57.1(5) 2_656 . . 6_565 ?
O11 P1 O12 O11 -65.1(8) . . . 6_565 ?
O11 P1 O12 O11 180.000(2) 2_656 . . 6_565 ?
O11 P1 O12 O11 114.9(8) 5_666 . . 6_565 ?
O12 P1 O12 W1 0.8(9) 6_565 . . . ?
O12 P1 O12 W1 -179.2(9) 2_656 . . . ?
O11 P1 O12 W1 58.6(8) . . . . ?
O11 P1 O12 W1 -56.3(8) 2_656 . . . ?
O11 P1 O12 W1 123.7(8) 6_565 . . . ?
O11 P1 O12 W1 -121.4(8) 5_666 . . . ?
C2 O13 C1 C4 175.2(11) . . . . ?
C1 O13 C2 C5 -176.8(12) . . . . ?
C3 O16 C3 C6 177.0(10) 6_565 . . . ?
C4 O15 C4 C1 -179.5(8) 6_565 . . . ?
O13 C1 C4 O15 66.4(13) . . . . ?
C6 O14 C5 C2 -176.8(14) . . . . ?
O13 C2 C5 O14 -64.9(16) . . . . ?
O16 C3 C6 O14 61.8(19) . . . . ?
C5 O14 C6 C3 -176.6(14) . . . . ?
C7 O18 C7 C8 179.3(9) 6_575 . . . ?
O18 C7 C8 O17 -66.2(19) . . . . ?
C9 O17 C8 C7 -177.5(15) . . . . ?
C8 O17 C9 C9 177.3(15) . . . 2 ?
