#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/16/4301688.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_4301688
loop_
_publ_author_name
'Jhon A. Balanta-Díaz'
'Mónica Moya-Cabrera'
'Vojtech Jancik'
'Leslie W. Pineda-Cedeño'
'Rubén A. Toscano'
'Raymundo Cea-Olivares'
_publ_section_title
;
Structural Variety of Alkali Metal Compounds Containing P-E-M (E = S,
Se; M = Li, Na, K) Units Derived from Nitrogen Rich Heterocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2518
_journal_page_last               2525
_journal_paper_doi               10.1021/ic801950q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C64 H64 Li2 N6 O3 P4 S4, C4 H8 O'
_chemical_formula_sum            'C68 H72 Li2 N6 O4 P4 S4'
_chemical_formula_weight         1303.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.330(4)
_cell_length_b                   16.401(3)
_cell_length_c                   21.848(4)
_cell_measurement_reflns_used    9407
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.21
_cell_volume                     6603(3)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35523
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.9160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         11687
_refine_ls_number_restraints     356
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+1.4074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                8956
_reflns_number_total             11687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801950q_si_002_2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301688
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.09521(10) 0.03973(12) 0.66707(10) 0.0419(5) Uani 1 1 d . . .
S1 S 0.00056(4) 0.23395(5) 0.66208(4) 0.03703(19) Uani 1 1 d . . .
P1 P -0.01141(4) 0.19490(4) 0.74208(3) 0.02667(17) Uani 1 1 d . . .
Li1 Li 0.1231(2) 0.1521(3) 0.6911(2) 0.0300(10) Uani 1 1 d . A .
N1 N 0.12931(11) 0.15458(13) 0.79010(11) 0.0285(5) Uani 1 1 d . . .
C1 C 0.07486(13) 0.16840(15) 0.80895(13) 0.0243(6) Uani 1 1 d . . .
P2 P 0.06853(4) 0.16556(4) 0.94201(3) 0.02470(16) Uani 1 1 d . . .
S2 S -0.02594(4) 0.11516(4) 0.91665(4) 0.03218(17) Uani 1 1 d . . .
Li2 Li 0.2892(2) 0.1304(3) 0.8542(2) 0.0282(10) Uani 1 1 d . . .
N2 N 0.18828(12) 0.13535(14) 0.84600(11) 0.0307(5) Uani 1 1 d . A .
C2 C 0.10380(14) 0.15687(15) 0.87917(13) 0.0254(6) Uani 1 1 d . A .
N3 N 0.17450(11) 0.13643(13) 0.90067(11) 0.0293(5) Uani 1 1 d . . .
S3 S 0.10786(4) 0.18019(4) 0.55125(4) 0.03237(17) Uani 1 1 d . . .
P3 P 0.20543(4) 0.13666(4) 0.57613(3) 0.02356(16) Uani 1 1 d . . .
O3 O 0.36046(10) 0.17687(11) 0.93692(9) 0.0327(4) Uani 1 1 d . A .
C3 C -0.05184(14) 0.27138(16) 0.77471(13) 0.0272(6) Uani 1 1 d . . .
N4 N 0.23170(11) 0.16478(12) 0.70600(10) 0.0235(5) Uani 1 1 d . . .
P4 P 0.41759(4) 0.16456(4) 0.68503(3) 0.02365(16) Uani 1 1 d . . .
S4 S 0.41767(4) 0.07519(4) 0.62641(4) 0.03355(18) Uani 1 1 d . . .
C4 C -0.02039(16) 0.34806(17) 0.78983(16) 0.0410(7) Uani 1 1 d . . .
H4A H 0.0225 0.3591 0.7840 0.049 Uiso 1 1 calc R . .
N5 N 0.28380(11) 0.17878(13) 0.76763(10) 0.0263(5) Uani 1 1 d . A .
C5 C -0.05108(18) 0.40840(19) 0.81333(17) 0.0486(8) Uani 1 1 d . . .
H5A H -0.0286 0.4604 0.8248 0.058 Uiso 1 1 calc R . .
N6 N 0.34885(11) 0.18197(13) 0.76651(10) 0.0263(5) Uani 1 1 d . . .
C6 C -0.11388(17) 0.39337(18) 0.82021(15) 0.0412(7) Uani 1 1 d . . .
H6A H -0.1357 0.4355 0.8351 0.049 Uiso 1 1 calc R . .
C7 C -0.14535(16) 0.31790(18) 0.80566(14) 0.0369(7) Uani 1 1 d . . .
H7A H -0.1888 0.3078 0.8107 0.044 Uiso 1 1 calc R . .
C8 C -0.11430(14) 0.25633(17) 0.78362(13) 0.0303(6) Uani 1 1 d . . .
H8A H -0.1358 0.2037 0.7746 0.036 Uiso 1 1 calc R . .
C9 C -0.06886(14) 0.10540(17) 0.72225(13) 0.0295(6) Uani 1 1 d . . .
C10 C -0.04590(17) 0.03355(17) 0.75816(15) 0.0401(7) Uani 1 1 d . . .
H10A H 0.0002 0.0313 0.7956 0.048 Uiso 1 1 calc R . .
C11 C -0.08947(19) -0.0349(2) 0.73999(17) 0.0553(9) Uani 1 1 d . . .
H11A H -0.0730 -0.0843 0.7645 0.066 Uiso 1 1 calc R . .
C12 C -0.1564(2) -0.0316(2) 0.68662(18) 0.0578(10) Uani 1 1 d . . .
H12A H -0.1864 -0.0787 0.6742 0.069 Uiso 1 1 calc R . .
C13 C -0.18049(18) 0.0399(2) 0.65081(17) 0.0540(9) Uani 1 1 d . . .
H13A H -0.2273 0.0421 0.6142 0.065 Uiso 1 1 calc R . .
C14 C -0.13665(16) 0.10818(19) 0.66809(15) 0.0411(7) Uani 1 1 d . . .
H14A H -0.1529 0.1571 0.6429 0.049 Uiso 1 1 calc R . .
C15 C 0.07012(14) 0.27300(16) 0.96134(13) 0.0281(6) Uani 1 1 d . . .
C16 C 0.12251(16) 0.32427(16) 0.95755(14) 0.0343(7) Uani 1 1 d . . .
H16A H 0.1545 0.3045 0.9394 0.041 Uiso 1 1 calc R . .
C17 C 0.12857(17) 0.40394(17) 0.97990(15) 0.0426(8) Uani 1 1 d . . .
H17A H 0.1644 0.4389 0.9771 0.051 Uiso 1 1 calc R . .
C18 C 0.08223(19) 0.43215(19) 1.00624(16) 0.0496(9) Uani 1 1 d . . .
H18A H 0.0868 0.4866 1.0224 0.060 Uiso 1 1 calc R . .
C19 C 0.02954(18) 0.38245(19) 1.00945(16) 0.0466(8) Uani 1 1 d . . .
H19A H -0.0023 0.4025 1.0276 0.056 Uiso 1 1 calc R . .
C20 C 0.02280(16) 0.30291(17) 0.98618(14) 0.0360(7) Uani 1 1 d . . .
H20A H -0.0145 0.2689 0.9873 0.043 Uiso 1 1 calc R . .
C21 C 0.13953(14) 0.12205(16) 1.01851(13) 0.0274(6) Uani 1 1 d . . .
C22 C 0.20859(15) 0.15601(18) 1.04895(14) 0.0358(7) Uani 1 1 d . . .
H22A H 0.2197 0.2033 1.0300 0.043 Uiso 1 1 calc R . .
C23 C 0.26129(17) 0.1214(2) 1.10653(15) 0.0424(8) Uani 1 1 d . . .
H23A H 0.3082 0.1452 1.1272 0.051 Uiso 1 1 calc R . .
C24 C 0.24585(18) 0.0529(2) 1.13381(16) 0.0502(8) Uani 1 1 d . . .
H24A H 0.2824 0.0286 1.1728 0.060 Uiso 1 1 calc R . .
C25 C 0.17748(18) 0.01919(19) 1.10479(16) 0.0498(9) Uani 1 1 d . . .
H25A H 0.1667 -0.0279 1.1242 0.060 Uiso 1 1 calc R . .
C26 C 0.12428(16) 0.05377(17) 1.04724(14) 0.0358(7) Uani 1 1 d . . .
H26A H 0.0771 0.0304 1.0275 0.043 Uiso 1 1 calc R . .
C27 C 0.26393(13) 0.15867(14) 0.66313(12) 0.0219(5) Uani 1 1 d . A .
C28 C 0.33815(13) 0.16897(14) 0.70158(12) 0.0211(5) Uani 1 1 d . A .
C29 C 0.24727(14) 0.17981(16) 0.52535(12) 0.0259(6) Uani 1 1 d . . .
C30 C 0.25510(15) 0.26374(17) 0.52468(14) 0.0332(7) Uani 1 1 d . . .
H30A H 0.2385 0.2971 0.5508 0.040 Uiso 1 1 calc R . .
C31 C 0.28676(16) 0.29929(19) 0.48652(14) 0.0400(7) Uani 1 1 d . . .
H31A H 0.2916 0.3569 0.4862 0.048 Uiso 1 1 calc R . .
C32 C 0.31130(16) 0.2514(2) 0.44901(15) 0.0435(8) Uani 1 1 d . . .
H32A H 0.3341 0.2757 0.4235 0.052 Uiso 1 1 calc R . .
C33 C 0.30293(17) 0.1689(2) 0.44835(15) 0.0454(8) Uani 1 1 d . . .
H33A H 0.3192 0.1361 0.4216 0.054 Uiso 1 1 calc R . .
C34 C 0.27108(16) 0.13240(18) 0.48612(14) 0.0362(7) Uani 1 1 d . . .
H34A H 0.2655 0.0748 0.4852 0.043 Uiso 1 1 calc R . .
C35 C 0.20710(14) 0.02671(15) 0.56814(13) 0.0254(6) Uani 1 1 d . . .
C36 C 0.15492(15) -0.01019(17) 0.51124(14) 0.0365(7) Uani 1 1 d . . .
H36A H 0.1195 0.0222 0.4771 0.044 Uiso 1 1 calc R . .
C37 C 0.15423(17) -0.09430(18) 0.50401(16) 0.0435(8) Uani 1 1 d . . .
H37A H 0.1186 -0.1193 0.4648 0.052 Uiso 1 1 calc R . .
C38 C 0.20519(17) -0.14163(17) 0.55361(16) 0.0396(7) Uani 1 1 d . . .
H38A H 0.2046 -0.1992 0.5488 0.048 Uiso 1 1 calc R . .
C39 C 0.25681(16) -0.10496(17) 0.60995(15) 0.0378(7) Uani 1 1 d . . .
H39A H 0.2919 -0.1375 0.6441 0.045 Uiso 1 1 calc R . .
C40 C 0.25823(14) -0.02123(16) 0.61741(14) 0.0303(6) Uani 1 1 d . . .
H40A H 0.2944 0.0035 0.6565 0.036 Uiso 1 1 calc R . .
C41 C 0.42551(14) 0.26414(16) 0.65341(13) 0.0269(6) Uani 1 1 d . . .
C42 C 0.39196(15) 0.33246(16) 0.66462(14) 0.0319(6) Uani 1 1 d . . .
H42A H 0.3643 0.3280 0.6903 0.038 Uiso 1 1 calc R . .
C43 C 0.39870(17) 0.40693(18) 0.63847(15) 0.0417(7) Uani 1 1 d . . .
H43A H 0.3752 0.4535 0.6458 0.050 Uiso 1 1 calc R . .
C44 C 0.43911(18) 0.41411(19) 0.60200(15) 0.0466(8) Uani 1 1 d . . .
H44A H 0.4435 0.4655 0.5841 0.056 Uiso 1 1 calc R . .
C45 C 0.47327(18) 0.34686(19) 0.59131(16) 0.0471(8) Uani 1 1 d . . .
H45A H 0.5019 0.3521 0.5666 0.057 Uiso 1 1 calc R . .
C46 C 0.46600(16) 0.27171(18) 0.61633(14) 0.0362(7) Uani 1 1 d . . .
H46A H 0.4889 0.2252 0.6081 0.043 Uiso 1 1 calc R . .
C47 C 0.49111(14) 0.15572(17) 0.76849(13) 0.0304(6) Uani 1 1 d . . .
C48 C 0.51781(15) 0.07913(19) 0.79282(15) 0.0413(8) Uani 1 1 d . . .
H48A H 0.4987 0.0327 0.7649 0.050 Uiso 1 1 calc R . .
C49 C 0.57214(17) 0.0691(3) 0.85738(18) 0.0579(10) Uani 1 1 d . . .
H49A H 0.5902 0.0162 0.8735 0.069 Uiso 1 1 calc R . .
C50 C 0.59976(19) 0.1362(3) 0.89791(18) 0.0642(11) Uani 1 1 d . . .
H50A H 0.6364 0.1294 0.9425 0.077 Uiso 1 1 calc R . .
C51 C 0.57488(18) 0.2126(3) 0.87448(18) 0.0648(11) Uani 1 1 d . . .
H51A H 0.5947 0.2587 0.9026 0.078 Uiso 1 1 calc R . .
C52 C 0.52081(16) 0.2229(2) 0.80991(16) 0.0485(8) Uani 1 1 d . . .
H52A H 0.5039 0.2761 0.7938 0.058 Uiso 1 1 calc R . .
C53 C 0.13635(17) -0.02748(17) 0.70467(15) 0.0425(8) Uani 1 1 d . . .
H53A H 0.1338 -0.0311 0.7488 0.051 Uiso 1 1 calc R . .
H53B H 0.1878 -0.0218 0.7127 0.051 Uiso 1 1 calc R . .
C54 C 0.10361(17) -0.10163(19) 0.66307(17) 0.0486(8) Uani 1 1 d . . .
H54A H 0.1259 -0.1131 0.6315 0.058 Uiso 1 1 calc R . .
H54B H 0.1093 -0.1500 0.6920 0.058 Uiso 1 1 calc R . .
C55 C 0.02684(19) -0.0791(2) 0.6264(2) 0.0657(11) Uani 1 1 d . . .
H55A H -0.0003 -0.0904 0.6539 0.079 Uiso 1 1 calc R . .
H55B H 0.0039 -0.1094 0.5832 0.079 Uiso 1 1 calc R . .
C56 C 0.02898(16) 0.01047(18) 0.61403(16) 0.0460(8) Uani 1 1 d . . .
H56A H 0.0288 0.0205 0.5693 0.055 Uiso 1 1 calc R . .
H56B H -0.0135 0.0382 0.6157 0.055 Uiso 1 1 calc R . .
O2 O 0.3206(11) 0.0185(8) 0.8520(10) 0.0426(18) Uani 0.480(17) 1 d PDU A 1
C57 C 0.3677(7) -0.0127(6) 0.8242(7) 0.0473(18) Uani 0.480(17) 1 d PDU A 1
H57A H 0.4190 -0.0089 0.8575 0.057 Uiso 0.480(17) 1 calc PR A 1
H57B H 0.3616 0.0181 0.7832 0.057 Uiso 0.480(17) 1 calc PR A 1
C58 C 0.3458(7) -0.1000(6) 0.8071(6) 0.046(2) Uani 0.480(17) 1 d PDU A 1
H58A H 0.3892 -0.1352 0.8201 0.055 Uiso 0.480(17) 1 calc PR A 1
H58B H 0.3156 -0.1062 0.7581 0.055 Uiso 0.480(17) 1 calc PR A 1
C59 C 0.3031(7) -0.1228(7) 0.8465(6) 0.044(2) Uani 0.480(17) 1 d PDU A 1
H59A H 0.3260 -0.1693 0.8770 0.052 Uiso 0.480(17) 1 calc PR A 1
H59B H 0.2527 -0.1377 0.8158 0.052 Uiso 0.480(17) 1 calc PR A 1
C60 C 0.3045(9) -0.0472(8) 0.8864(7) 0.0465(19) Uani 0.480(17) 1 d PDU A 1
H60A H 0.2569 -0.0386 0.8876 0.056 Uiso 0.480(17) 1 calc PR A 1
H60B H 0.3423 -0.0518 0.9333 0.056 Uiso 0.480(17) 1 calc PR A 1
O2A O 0.3235(10) 0.0159(7) 0.8609(9) 0.0402(17) Uani 0.520(17) 1 d PDU A 2
C57A C 0.3876(6) -0.0033(5) 0.8517(6) 0.0446(17) Uani 0.520(17) 1 d PDU A 2
H57C H 0.4296 -0.0112 0.8958 0.053 Uiso 0.520(17) 1 calc PR A 2
H57D H 0.3990 0.0408 0.8269 0.053 Uiso 0.520(17) 1 calc PR A 2
C58A C 0.3696(7) -0.0811(7) 0.8114(5) 0.053(2) Uani 0.520(17) 1 d PDU A 2
H58C H 0.3495 -0.0694 0.7624 0.063 Uiso 0.520(17) 1 calc PR A 2
H58D H 0.4133 -0.1156 0.8240 0.063 Uiso 0.520(17) 1 calc PR A 2
C59A C 0.3140(7) -0.1226(6) 0.8292(7) 0.054(2) Uani 0.520(17) 1 d PDU A 2
H59C H 0.3338 -0.1735 0.8547 0.065 Uiso 0.520(17) 1 calc PR A 2
H59D H 0.2699 -0.1358 0.7880 0.065 Uiso 0.520(17) 1 calc PR A 2
C60A C 0.2972(8) -0.0609(7) 0.8724(7) 0.0483(19) Uani 0.520(17) 1 d PDU A 2
H60C H 0.2442 -0.0583 0.8591 0.058 Uiso 0.520(17) 1 calc PR A 2
H60D H 0.3218 -0.0761 0.9207 0.058 Uiso 0.520(17) 1 calc PR A 2
C61 C 0.43194(16) 0.20155(19) 0.94720(16) 0.0428(8) Uani 1 1 d . . .
H61A H 0.4426 0.2572 0.9665 0.051 Uiso 1 1 calc R A .
H61B H 0.4369 0.2010 0.9040 0.051 Uiso 1 1 calc R . .
C62 C 0.48296(17) 0.1397(2) 0.99633(18) 0.0534(9) Uani 1 1 d . A .
H62A H 0.5001 0.0998 0.9723 0.064 Uiso 1 1 calc R . .
H62B H 0.5256 0.1672 1.0313 0.064 Uiso 1 1 calc R . .
C63 C 0.43839(16) 0.09788(19) 1.02765(15) 0.0451(8) Uani 1 1 d . . .
H63A H 0.4305 0.0398 1.0143 0.054 Uiso 1 1 calc R A .
H63B H 0.4627 0.1014 1.0775 0.054 Uiso 1 1 calc R . .
C64 C 0.36784(16) 0.14373(19) 1.00037(14) 0.0414(7) Uani 1 1 d . A .
H64A H 0.3269 0.1067 0.9938 0.050 Uiso 1 1 calc R . .
H64B H 0.3689 0.1879 1.0317 0.050 Uiso 1 1 calc R . .
O4 O 0.1542(11) 0.2472(11) 0.2428(10) 0.080(2) Uani 0.233(11) 1 d PDU B 1
C65 C 0.1691(15) 0.3277(13) 0.2656(12) 0.081(3) Uani 0.233(11) 1 d PDU B 1
H65A H 0.2001 0.3281 0.3148 0.097 Uiso 0.233(11) 1 calc PR B 1
H65B H 0.1233 0.3563 0.2574 0.097 Uiso 0.233(11) 1 calc PR B 1
C66 C 0.2069(15) 0.3704(11) 0.2298(12) 0.082(3) Uani 0.233(11) 1 d PDU B 1
H66A H 0.2593 0.3767 0.2593 0.099 Uiso 0.233(11) 1 calc PR B 1
H66B H 0.1855 0.4250 0.2141 0.099 Uiso 0.233(11) 1 calc PR B 1
C67 C 0.1950(18) 0.3157(16) 0.1713(13) 0.077(3) Uani 0.233(11) 1 d PDU B 1
H67A H 0.1596 0.3402 0.1287 0.092 Uiso 0.233(11) 1 calc PR B 1
H67B H 0.2412 0.3064 0.1673 0.092 Uiso 0.233(11) 1 calc PR B 1
C68 C 0.1670(18) 0.2389(14) 0.1849(12) 0.073(3) Uani 0.233(11) 1 d PDU B 1
H68A H 0.1213 0.2242 0.1457 0.088 Uiso 0.233(11) 1 calc PR B 1
H68B H 0.2027 0.1948 0.1917 0.088 Uiso 0.233(11) 1 calc PR B 1
O4A O 0.1891(4) 0.2446(3) 0.2723(3) 0.0784(14) Uani 0.767(11) 1 d PDU B 2
C65A C 0.1952(5) 0.3307(4) 0.2783(3) 0.0809(18) Uani 0.767(11) 1 d PDU B 2
H65C H 0.2466 0.3467 0.3041 0.097 Uiso 0.767(11) 1 calc PR B 2
H65D H 0.1668 0.3517 0.3021 0.097 Uiso 0.767(11) 1 calc PR B 2
C66A C 0.1659(5) 0.3653(4) 0.2068(3) 0.0818(17) Uani 0.767(11) 1 d PDU B 2
H66C H 0.1138 0.3791 0.1895 0.098 Uiso 0.767(11) 1 calc PR B 2
H66D H 0.1934 0.4142 0.2045 0.098 Uiso 0.767(11) 1 calc PR B 2
C67A C 0.1785(5) 0.2945(4) 0.1696(4) 0.0717(17) Uani 0.767(11) 1 d PDU B 2
H67C H 0.1431 0.2948 0.1216 0.086 Uiso 0.767(11) 1 calc PR B 2
H67D H 0.2282 0.2960 0.1720 0.086 Uiso 0.767(11) 1 calc PR B 2
C68A C 0.1684(5) 0.2224(4) 0.2048(4) 0.0707(16) Uani 0.767(11) 1 d PDU B 2
H68C H 0.1169 0.2050 0.1841 0.085 Uiso 0.767(11) 1 calc PR B 2
H68D H 0.1987 0.1767 0.2019 0.085 Uiso 0.767(11) 1 calc PR B 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'
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'
S S 0.1246 0.1234 '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
C53 O1 C56 109.3(2) . . ?
C53 O1 Li1 123.4(2) . . ?
C56 O1 Li1 127.1(2) . . ?
P1 S1 Li1 94.53(10) . . ?
C1 P1 C3 107.33(12) . . ?
C1 P1 C9 107.91(12) . . ?
C3 P1 C9 107.63(12) . . ?
C1 P1 S1 110.83(9) . . ?
C3 P1 S1 111.85(9) . . ?
C9 P1 S1 111.11(9) . . ?
O1 Li1 N4 107.7(2) . . ?
O1 Li1 N1 100.3(2) . . ?
N4 Li1 N1 103.6(2) . . ?
O1 Li1 S1 106.19(19) . . ?
N4 Li1 S1 143.5(2) . . ?
N1 Li1 S1 83.07(15) . . ?
O1 Li1 S3 88.72(17) . . ?
N4 Li1 S3 77.92(14) . . ?
N1 Li1 S3 169.8(2) . . ?
S1 Li1 S3 89.83(13) . . ?
N2 N1 C1 107.1(2) . . ?
N2 N1 Li1 125.0(2) . . ?
C1 N1 Li1 127.7(2) . . ?
N1 C1 C2 106.9(2) . . ?
N1 C1 P1 115.82(19) . . ?
C2 C1 P1 137.27(19) . . ?
C2 P2 C15 106.33(12) . . ?
C2 P2 C21 104.52(12) . . ?
C15 P2 C21 103.72(12) . . ?
C2 P2 S2 114.34(9) . . ?
C15 P2 S2 113.50(9) . . ?
C21 P2 S2 113.42(9) . . ?
O3 Li2 O2 105.7(7) . . ?
O3 Li2 N2 114.0(2) . . ?
O2 Li2 N2 111.9(6) . . ?
O3 Li2 O2A 101.7(6) . . ?
O2 Li2 O2A 5.2(10) . . ?
N2 Li2 O2A 111.2(5) . . ?
O3 Li2 N5 116.5(2) . . ?
O2 Li2 N5 103.7(5) . . ?
N2 Li2 N5 104.8(2) . . ?
O2A Li2 N5 108.7(5) . . ?
N3 N2 N1 111.5(2) . . ?
N3 N2 Li2 121.2(2) . . ?
N1 N2 Li2 125.8(2) . . ?
N3 C2 C1 107.8(2) . . ?
N3 C2 P2 117.48(19) . . ?
C1 C2 P2 134.7(2) . . ?
N2 N3 C2 106.6(2) . . ?
P3 S3 Li1 90.29(9) . . ?
C27 P3 C29 107.31(12) . . ?
C27 P3 C35 105.65(12) . . ?
C29 P3 C35 107.34(12) . . ?
C27 P3 S3 111.08(9) . . ?
C29 P3 S3 111.85(9) . . ?
C35 P3 S3 113.21(9) . . ?
C61 O3 C64 105.7(2) . . ?
C61 O3 Li2 124.6(2) . . ?
C64 O3 Li2 119.0(2) . . ?
C8 C3 C4 119.1(3) . . ?
C8 C3 P1 122.0(2) . . ?
C4 C3 P1 118.9(2) . . ?
N5 N4 C27 107.5(2) . . ?
N5 N4 Li1 120.50(19) . . ?
C27 N4 Li1 132.0(2) . . ?
C28 P4 C41 105.84(12) . . ?
C28 P4 C47 103.29(12) . . ?
C41 P4 C47 106.77(12) . . ?
C28 P4 S4 114.37(9) . . ?
C41 P4 S4 113.84(9) . . ?
C47 P4 S4 111.87(10) . . ?
C5 C4 C3 120.3(3) . . ?
N6 N5 N4 111.01(19) . . ?
N6 N5 Li2 111.9(2) . . ?
N4 N5 Li2 125.8(2) . . ?
C6 C5 C4 120.1(3) . . ?
N5 N6 C28 106.9(2) . . ?
C7 C6 C5 120.2(3) . . ?
C6 C7 C8 120.3(3) . . ?
C7 C8 C3 120.0(3) . . ?
C10 C9 C14 119.2(3) . . ?
C10 C9 P1 121.7(2) . . ?
C14 C9 P1 119.0(2) . . ?
C11 C10 C9 120.5(3) . . ?
C12 C11 C10 119.9(3) . . ?
C11 C12 C13 120.3(3) . . ?
C12 C13 C14 120.1(3) . . ?
C13 C14 C9 120.0(3) . . ?
C20 C15 C16 119.3(3) . . ?
C20 C15 P2 119.5(2) . . ?
C16 C15 P2 121.0(2) . . ?
C17 C16 C15 120.5(3) . . ?
C18 C17 C16 119.4(3) . . ?
C19 C18 C17 120.6(3) . . ?
C18 C19 C20 119.9(3) . . ?
C15 C20 C19 120.1(3) . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 P2 119.3(2) . . ?
C22 C21 P2 121.9(2) . . ?
C23 C22 C21 120.5(3) . . ?
C24 C23 C22 120.0(3) . . ?
C23 C24 C25 120.1(3) . . ?
C24 C25 C26 120.1(3) . . ?
C21 C26 C25 120.3(3) . . ?
N4 C27 C28 106.9(2) . . ?
N4 C27 P3 116.59(18) . . ?
C28 C27 P3 136.43(19) . . ?
N6 C28 C27 107.7(2) . . ?
N6 C28 P4 117.06(18) . . ?
C27 C28 P4 135.19(19) . . ?
C30 C29 C34 118.6(2) . . ?
C30 C29 P3 118.8(2) . . ?
C34 C29 P3 122.6(2) . . ?
C31 C30 C29 120.7(3) . . ?
C32 C31 C30 120.0(3) . . ?
C33 C32 C31 120.0(3) . . ?
C32 C33 C34 120.7(3) . . ?
C33 C34 C29 120.0(3) . . ?
C40 C35 C36 119.2(2) . . ?
C40 C35 P3 121.9(2) . . ?
C36 C35 P3 118.8(2) . . ?
C35 C36 C37 120.2(3) . . ?
C38 C37 C36 120.1(3) . . ?
C39 C38 C37 119.6(3) . . ?
C38 C39 C40 120.7(3) . . ?
C39 C40 C35 120.1(3) . . ?
C46 C41 C42 119.3(3) . . ?
C46 C41 P4 118.4(2) . . ?
C42 C41 P4 122.2(2) . . ?
C43 C42 C41 120.0(3) . . ?
C44 C43 C42 120.4(3) . . ?
C43 C44 C45 120.0(3) . . ?
C44 C45 C46 120.2(3) . . ?
C45 C46 C41 120.1(3) . . ?
C48 C47 C52 118.5(3) . . ?
C48 C47 P4 118.9(2) . . ?
C52 C47 P4 122.6(2) . . ?
C47 C48 C49 120.9(3) . . ?
C50 C49 C48 119.6(3) . . ?
C51 C50 C49 120.4(3) . . ?
C50 C51 C52 120.2(4) . . ?
C51 C52 C47 120.4(3) . . ?
O1 C53 C54 106.1(2) . . ?
C55 C54 C53 103.0(3) . . ?
C54 C55 C56 103.9(3) . . ?
O1 C56 C55 105.7(2) . . ?
C60 O2 C57 107.3(10) . . ?
C60 O2 Li2 123.2(9) . . ?
C57 O2 Li2 129.3(9) . . ?
O2 C57 C58 105.4(8) . . ?
C57 C58 C59 106.1(7) . . ?
C58 C59 C60 104.6(7) . . ?
O2 C60 C59 105.6(9) . . ?
C60A O2A C57A 105.1(9) . . ?
C60A O2A Li2 134.4(10) . . ?
C57A O2A Li2 120.5(8) . . ?
O2A C57A C58A 104.9(8) . . ?
C59A C58A C57A 104.8(7) . . ?
C58A C59A C60A 104.6(7) . . ?
O2A C60A C59A 106.1(8) . . ?
O3 C61 C62 105.4(2) . . ?
C63 C62 C61 105.1(2) . . ?
C64 C63 C62 104.4(2) . . ?
O3 C64 C63 105.4(2) . . ?
C65 O4 C68 108.5(14) . . ?
O4 C65 C66 109.9(13) . . ?
C65 C66 C67 103.5(12) . . ?
C68 C67 C66 106.3(12) . . ?
O4 C68 C67 109.6(13) . . ?
C68A O4A C65A 109.3(4) . . ?
O4A C65A C66A 107.2(5) . . ?
C67A C66A C65A 100.6(5) . . ?
C68A C67A C66A 104.2(5) . . ?
O4A C68A C67A 107.2(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
O1 C53 1.417(3) . ?
O1 C56 1.438(3) . ?
O1 Li1 1.935(5) . ?
S1 P1 1.9705(10) . ?
S1 Li1 2.659(4) . ?
P1 C1 1.799(3) . ?
P1 C3 1.803(3) . ?
P1 C9 1.811(3) . ?
Li1 N4 2.102(5) . ?
Li1 N1 2.114(5) . ?
Li1 S3 2.973(4) . ?
N1 N2 1.338(3) . ?
N1 C1 1.353(3) . ?
C1 C2 1.405(3) . ?
P2 C2 1.803(3) . ?
P2 C15 1.809(3) . ?
P2 C21 1.830(3) . ?
P2 S2 1.9443(10) . ?
Li2 O3 1.932(5) . ?
Li2 O2 1.951(14) . ?
Li2 N2 1.984(5) . ?
Li2 O2A 1.988(12) . ?
Li2 N5 2.011(5) . ?
N2 N3 1.337(3) . ?
C2 N3 1.352(3) . ?
S3 P3 1.9567(10) . ?
P3 C27 1.802(3) . ?
P3 C29 1.803(3) . ?
P3 C35 1.813(3) . ?
O3 C61 1.432(3) . ?
O3 C64 1.437(3) . ?
C3 C8 1.386(4) . ?
C3 C4 1.386(4) . ?
N4 N5 1.335(3) . ?
N4 C27 1.355(3) . ?
P4 C28 1.800(2) . ?
P4 C41 1.807(3) . ?
P4 C47 1.810(3) . ?
P4 S4 1.9468(10) . ?
C4 C5 1.379(4) . ?
N5 N6 1.334(3) . ?
C5 C6 1.370(4) . ?
N6 C28 1.358(3) . ?
C6 C7 1.368(4) . ?
C7 C8 1.381(4) . ?
C9 C10 1.383(4) . ?
C9 C14 1.387(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.369(5) . ?
C12 C13 1.379(5) . ?
C13 C14 1.381(4) . ?
C15 C20 1.379(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.382(4) . ?
C17 C18 1.375(4) . ?
C18 C19 1.371(4) . ?
C19 C20 1.386(4) . ?
C21 C26 1.382(4) . ?
C21 C22 1.391(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.369(4) . ?
C24 C25 1.377(4) . ?
C25 C26 1.387(4) . ?
C27 C28 1.393(3) . ?
C29 C30 1.387(4) . ?
C29 C34 1.387(4) . ?
C30 C31 1.379(4) . ?
C31 C32 1.372(4) . ?
C32 C33 1.364(4) . ?
C33 C34 1.382(4) . ?
C35 C40 1.383(4) . ?
C35 C36 1.387(4) . ?
C36 C37 1.388(4) . ?
C37 C38 1.379(4) . ?
C38 C39 1.374(4) . ?
C39 C40 1.382(4) . ?
C41 C46 1.383(4) . ?
C41 C42 1.386(4) . ?
C42 C43 1.380(4) . ?
C43 C44 1.370(4) . ?
C44 C45 1.375(4) . ?
C45 C46 1.381(4) . ?
C47 C48 1.382(4) . ?
C47 C52 1.391(4) . ?
C48 C49 1.386(4) . ?
C49 C50 1.375(5) . ?
C50 C51 1.366(5) . ?
C51 C52 1.384(5) . ?
C53 C54 1.496(4) . ?
C54 C55 1.469(4) . ?
C55 C56 1.498(4) . ?
O2 C60 1.427(11) . ?
O2 C57 1.428(10) . ?
C57 C58 1.499(9) . ?
C58 C59 1.503(9) . ?
C59 C60 1.509(9) . ?
O2A C60A 1.431(10) . ?
O2A C57A 1.435(10) . ?
C57A C58A 1.505(9) . ?
C58A C59A 1.503(10) . ?
C59A C60A 1.518(9) . ?
C61 C62 1.522(4) . ?
C62 C63 1.511(4) . ?
C63 C64 1.502(4) . ?
O4 C65 1.398(14) . ?
O4 C68 1.404(14) . ?
C65 C66 1.485(15) . ?
C66 C67 1.495(16) . ?
C67 C68 1.463(15) . ?
O4A C68A 1.400(7) . ?
O4A C65A 1.419(7) . ?
C65A C66A 1.525(8) . ?
C66A C67A 1.500(8) . ?
C67A C68A 1.472(7) . ?
