#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:50:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179992 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/86/7028618.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_7028618
loop_
_publ_author_name
'Hashem, Emtithal'
'McCabe, Thomas'
'Schulzke, Carola'
'Baker, Robert J.'
_publ_section_title
;
 Synthesis, structure and photophysical properties of [UO2X2(O=PPh3)2] (X
 = Cl, Br, I).
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1125
_journal_page_last               1131
_journal_paper_doi               10.1039/c3dt52480a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C72 H60 I3 Li O4 P4'
_chemical_formula_weight         1500.72
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 132.690(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4991(9)
_cell_length_b                   23.6236(12)
_cell_length_c                   23.0801(9)
_cell_measurement_temperature    103(2)
_cell_volume                     6612.3(6)
_computing_data_collection       'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  'Mercury 2.3'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'AFC12 (Right): Kappa 3 circle'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            103271
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.920
_diffrn_reflns_theta_min         1.478
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.4904
_exptl_absorpt_correction_T_min  0.4819
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.673
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         15824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0422
_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)+(0.0308P)²+12.2628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11085
_reflns_number_total             15824
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt52480a.txt
_cod_data_source_block           compound_5
_cod_database_code               7028618
#BEGIN Tags that were not found in dictionaries:
_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.
;
#END Tags that were not found in dictionaries
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
C1 C 0.7061(3) 0.62731(16) 0.1722(2) 0.0311(8) Uani 1 1 d . . . . .
C2 C 0.6292(7) 0.5824(4) 0.1509(6) 0.039(2) Uani 0.565(10) 1 d . . P A 1
H2 H 0.5651 0.5755 0.0972 0.046 Uiso 0.565(10) 1 calc R U P A 1
C2A C 0.6212(10) 0.6080(6) 0.1622(8) 0.039(2) Uani 0.435(10) 1 d . . P A 2
H2A H 0.5481 0.6184 0.1164 0.046 Uiso 0.435(10) 1 calc R U P A 2
C3 C 0.6517(10) 0.5500(5) 0.2108(8) 0.046(3) Uani 0.565(10) 1 d . . P A 1
H3 H 0.6018 0.5213 0.1984 0.055 Uiso 0.565(10) 1 calc R U P A 1
C3A C 0.6389(15) 0.5736(6) 0.2174(12) 0.046(3) Uani 0.435(10) 1 d . . P A 2
H3A H 0.5775 0.5586 0.2081 0.055 Uiso 0.435(10) 1 calc R U P A 2
C4 C 0.7468(3) 0.55978(18) 0.2882(2) 0.0411(9) Uani 1 1 d . . . . .
H4 H 0.7559 0.5429 0.3297 0.049 Uiso 1 1 calc R U . A 1
C5 C 0.8273(3) 0.59348(19) 0.3051(2) 0.0490(11) Uani 1 1 d . . . . .
H5 H 0.8980 0.5939 0.3570 0.059 Uiso 1 1 calc R U . . .
C6 C 0.8074(3) 0.62705(18) 0.2477(2) 0.0439(10) Uani 1 1 d . . . . .
H6 H 0.8648 0.6503 0.2606 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7916(3) 0.71368(15) 0.13685(19) 0.0272(7) Uani 1 1 d . . . . .
C8 C 0.7858(3) 0.77022(18) 0.1506(3) 0.0498(11) Uani 1 1 d . . . . .
H8 H 0.7201 0.7844 0.1358 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8746(4) 0.80582(19) 0.1854(3) 0.0635(14) Uani 1 1 d . . . . .
H9 H 0.8700 0.8442 0.1951 0.076 Uiso 1 1 calc R U . . .
C10 C 0.9701(3) 0.78593(17) 0.2064(3) 0.0475(10) Uani 1 1 d . . . . .
H10 H 1.0309 0.8106 0.2300 0.057 Uiso 1 1 calc R U . . .
C11 C 0.9768(3) 0.72999(17) 0.1928(2) 0.0374(9) Uani 1 1 d . . . . .
H11 H 1.0424 0.7161 0.2071 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8886(3) 0.69423(15) 0.1586(2) 0.0302(8) Uani 1 1 d . . . . .
H12 H 0.8941 0.6557 0.1497 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6481(3) 0.62209(15) 0.02367(19) 0.0280(7) Uani 1 1 d . . . . .
C14 C 0.7170(3) 0.57691(16) 0.0441(2) 0.0352(8) Uani 1 1 d . . . . .
H14 H 0.7811 0.5706 0.0980 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6933(3) 0.54101(16) -0.0130(2) 0.0410(9) Uani 1 1 d . . . . .
H15 H 0.7417 0.5106 0.0015 0.049 Uiso 1 1 calc R U . . .
C16 C 0.5992(3) 0.54937(18) -0.0910(2) 0.0436(10) Uani 1 1 d . . . . .
H16 H 0.5826 0.5245 -0.1302 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5293(3) 0.59371(19) -0.1125(2) 0.0438(10) Uani 1 1 d . . . . .
H17 H 0.4642 0.5989 -0.1663 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5537(3) 0.63087(18) -0.0557(2) 0.0364(9) Uani 1 1 d . . . . .
H18 H 0.5065 0.6620 -0.0707 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4843(3) 0.85161(15) 0.19278(19) 0.0274(7) Uani 1 1 d . . . . .
C20 C 0.3841(3) 0.82300(18) 0.1474(2) 0.0381(9) Uani 1 1 d . . . . .
H20 H 0.3798 0.7841 0.1350 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2905(3) 0.8518(2) 0.1203(2) 0.0465(11) Uani 1 1 d . . . . .
H21 H 0.2219 0.8325 0.0891 0.056 Uiso 1 1 calc R U . . .
C22 C 0.2965(3) 0.9086(2) 0.1383(2) 0.0460(11) Uani 1 1 d . . . . .
H22 H 0.2326 0.9280 0.1205 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3958(3) 0.93683(19) 0.1821(2) 0.0425(10) Uani 1 1 d . . . . .
H23 H 0.3998 0.9758 0.1939 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4891(3) 0.90892(16) 0.2090(2) 0.0327(8) Uani 1 1 d . . . . .
H24 H 0.5569 0.9288 0.2386 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6760(3) 0.78542(14) 0.32256(19) 0.0251(7) Uani 1 1 d . . . . .
C26 C 0.7045(3) 0.81873(16) 0.38354(19) 0.0307(8) Uani 1 1 d . . . . .
H26 H 0.6852 0.8577 0.3748 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7611(3) 0.79510(17) 0.4570(2) 0.0351(8) Uani 1 1 d . . . . .
H27 H 0.7816 0.8180 0.4990 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7880(3) 0.73792(17) 0.4696(2) 0.0371(9) Uani 1 1 d . . . . .
H28 H 0.8266 0.7217 0.5200 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7587(3) 0.70461(16) 0.4087(2) 0.0353(8) Uani 1 1 d . . . . .
H29 H 0.7769 0.6655 0.4173 0.042 Uiso 1 1 calc R U . . .
C30 C 0.7028(3) 0.72803(15) 0.3347(2) 0.0276(7) Uani 1 1 d . . . . .
H30 H 0.6832 0.7052 0.2929 0.033 Uiso 1 1 calc R U . . .
C31 C 0.6861(2) 0.86511(13) 0.22937(19) 0.0241(7) Uani 1 1 d . . . . .
C32 C 0.7829(3) 0.88840(16) 0.2984(2) 0.0336(8) Uani 1 1 d . . . . .
H32 H 0.8125 0.8752 0.3484 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8355(3) 0.93115(17) 0.2933(2) 0.0399(9) Uani 1 1 d . . . . .
H33 H 0.9005 0.9479 0.3401 0.048 Uiso 1 1 calc R U . . .
C34 C 0.7940(3) 0.94961(16) 0.2206(2) 0.0365(8) Uani 1 1 d . . . . .
H34 H 0.8306 0.9789 0.2177 0.044 Uiso 1 1 calc R U . . .
C35 C 0.6998(3) 0.92561(14) 0.1526(2) 0.0319(8) Uani 1 1 d . . . . .
H35 H 0.6721 0.9379 0.1028 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6456(3) 0.88385(14) 0.15646(19) 0.0268(7) Uani 1 1 d . . . . .
H36 H 0.5803 0.8676 0.1093 0.032 Uiso 1 1 calc R U . . .
C37 C 0.2335(3) 0.61335(14) -0.06412(19) 0.0271(7) Uani 1 1 d . . . . .
C38 C 0.3120(3) 0.59314(17) -0.0645(2) 0.0378(9) Uani 1 1 d . . . . .
H38 H 0.3869 0.6041 -0.0237 0.045 Uiso 1 1 calc R U . . .
C39 C 0.2831(3) 0.55755(18) -0.1230(2) 0.0431(10) Uani 1 1 d . . . . .
H39 H 0.3380 0.5439 -0.1223 0.052 Uiso 1 1 calc R U . . .
C40 C 0.1747(3) 0.54158(17) -0.1828(2) 0.0439(10) Uani 1 1 d . . . . .
H40 H 0.1546 0.5169 -0.2233 0.053 Uiso 1 1 calc R U . . .
C41 C 0.0963(3) 0.56141(19) -0.1835(3) 0.0505(11) Uani 1 1 d . . . . .
H41 H 0.0216 0.5504 -0.2247 0.061 Uiso 1 1 calc R U . . .
C42 C 0.1245(3) 0.59740(16) -0.1247(2) 0.0416(10) Uani 1 1 d . . . . .
H42 H 0.0692 0.6111 -0.1259 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1623(3) 0.70450(14) -0.02257(19) 0.0275(7) Uani 1 1 d . . . . .
C44 C 0.1456(3) 0.75461(17) -0.0609(3) 0.0437(10) Uani 1 1 d . . . . .
H44 H 0.1944 0.7650 -0.0677 0.052 Uiso 1 1 calc R U . . .
C45 C 0.0583(3) 0.78926(18) -0.0892(3) 0.0555(13) Uani 1 1 d . . . . .
H45 H 0.0464 0.8231 -0.1162 0.067 Uiso 1 1 calc R U . . .
C46 C -0.0116(3) 0.77529(18) -0.0786(3) 0.0538(12) Uani 1 1 d . . . . .
H46 H -0.0715 0.7995 -0.0982 0.065 Uiso 1 1 calc R U . . .
C47 C 0.0050(3) 0.72580(19) -0.0393(3) 0.0487(11) Uani 1 1 d . . . . .
H47 H -0.0429 0.7162 -0.0315 0.058 Uiso 1 1 calc R U . . .
C48 C 0.0919(3) 0.69052(16) -0.0117(2) 0.0371(9) Uani 1 1 d . . . . .
H48 H 0.1032 0.6565 0.0150 0.045 Uiso 1 1 calc R U . . .
C49 C 0.3262(3) 0.62385(14) 0.09746(19) 0.0259(7) Uani 1 1 d . . . . .
C50 C 0.2698(3) 0.57811(15) 0.0934(2) 0.0314(8) Uani 1 1 d . . . . .
H50 H 0.2044 0.5648 0.0436 0.038 Uiso 1 1 calc R U . . .
C51 C 0.3081(3) 0.55184(17) 0.1616(2) 0.0397(9) Uani 1 1 d . . . . .
H51 H 0.2687 0.5209 0.1587 0.048 Uiso 1 1 calc R U . . .
C52 C 0.4040(3) 0.5707(2) 0.2340(2) 0.0462(11) Uani 1 1 d . . . . .
H52 H 0.4307 0.5526 0.2809 0.055 Uiso 1 1 calc R U . . .
C53 C 0.4607(4) 0.6155(2) 0.2383(2) 0.0531(12) Uani 1 1 d . . . . .
H53 H 0.5268 0.6280 0.2884 0.064 Uiso 1 1 calc R U . . .
C54 C 0.4233(3) 0.64263(18) 0.1713(2) 0.0400(9) Uani 1 1 d . . . . .
H54 H 0.4629 0.6738 0.1749 0.048 Uiso 1 1 calc R U . . .
C55 C 0.2566(3) 0.88292(13) -0.10625(19) 0.0237(7) Uani 1 1 d . . . . .
C56 C 0.2592(3) 0.90102(15) -0.0476(2) 0.0296(7) Uani 1 1 d . . . . .
H56 H 0.3198 0.8911 0.0058 0.036 Uiso 1 1 calc R U . . .
C57 C 0.1738(3) 0.93346(16) -0.0668(2) 0.0355(8) Uani 1 1 d . . . . .
H57 H 0.1762 0.9459 -0.0265 0.043 Uiso 1 1 calc R U . . .
C58 C 0.0851(3) 0.94772(16) -0.1443(2) 0.0363(9) Uani 1 1 d . . . . .
H58 H 0.0267 0.9699 -0.1573 0.044 Uiso 1 1 calc R U . . .
C59 C 0.0812(3) 0.92975(15) -0.2030(2) 0.0349(8) Uani 1 1 d . . . . .
H59 H 0.0201 0.9397 -0.2562 0.042 Uiso 1 1 calc R U . . .
C60 C 0.1658(3) 0.89728(14) -0.1847(2) 0.0307(8) Uani 1 1 d . . . . .
H60 H 0.1622 0.8847 -0.2255 0.037 Uiso 1 1 calc R U . . .
C61 C 0.4658(3) 0.88498(14) -0.06777(19) 0.0267(7) Uani 1 1 d . . . . .
C62 C 0.4548(3) 0.94298(14) -0.0777(2) 0.0283(7) Uani 1 1 d . . . . .
H62 H 0.3912 0.9611 -0.0933 0.034 Uiso 1 1 calc R U . . .
C63 C 0.5359(3) 0.97499(16) -0.0653(2) 0.0344(8) Uani 1 1 d . . . . .
H63 H 0.5274 1.0148 -0.0726 0.041 Uiso 1 1 calc R U . . .
C64 C 0.6284(3) 0.94938(17) -0.0424(2) 0.0379(9) Uani 1 1 d . . . . .
H64 H 0.6835 0.9715 -0.0342 0.046 Uiso 1 1 calc R U . . .
C65 C 0.6415(3) 0.89166(18) -0.0313(2) 0.0432(10) Uani 1 1 d . . . . .
H65 H 0.7062 0.8742 -0.0148 0.052 Uiso 1 1 calc R U . . .
C66 C 0.5607(3) 0.85902(16) -0.0442(2) 0.0378(9) Uani 1 1 d . . . . .
H66 H 0.5696 0.8192 -0.0372 0.045 Uiso 1 1 calc R U . . .
C67 C 0.3154(3) 0.79247(14) -0.15680(19) 0.0265(7) Uani 1 1 d . . . . .
C68 C 0.2887(3) 0.81049(16) -0.2255(2) 0.0365(8) Uani 1 1 d . . . . .
H68 H 0.3033 0.8484 -0.2297 0.044 Uiso 1 1 calc R U . . .
C69 C 0.2411(4) 0.77346(19) -0.2874(2) 0.0446(10) Uani 1 1 d . . . . .
H69 H 0.2222 0.7860 -0.3344 0.054 Uiso 1 1 calc R U . . .
C70 C 0.2208(3) 0.71788(18) -0.2809(2) 0.0430(10) Uani 1 1 d . . . . .
H70 H 0.1874 0.6925 -0.3238 0.052 Uiso 1 1 calc R U . . .
C71 C 0.2487(3) 0.69922(16) -0.2127(2) 0.0367(9) Uani 1 1 d . . . . .
H71 H 0.2356 0.6610 -0.2084 0.044 Uiso 1 1 calc R U . . .
C72 C 0.2956(3) 0.73620(14) -0.1507(2) 0.0285(7) Uani 1 1 d . . . . .
H72 H 0.3145 0.7234 -0.1038 0.034 Uiso 1 1 calc R U . . .
Li1 Li 0.4832(4) 0.7453(2) 0.0635(3) 0.0203(10) Uani 1 1 d . . . . .
O1 O 0.57197(19) 0.70580(12) 0.05414(14) 0.0397(7) Uani 1 1 d . . . . .
O2 O 0.5712(2) 0.76491(10) 0.17067(13) 0.0314(5) Uani 1 1 d . . . . .
O3 O 0.36881(19) 0.69886(11) 0.03216(15) 0.0366(6) Uani 1 1 d . . . . .
O4 O 0.42256(19) 0.81052(10) -0.00162(13) 0.0323(6) Uani 1 1 d . . . . .
P1 P 0.67220(7) 0.67074(4) 0.09395(5) 0.02795(19) Uani 1 1 d . . . . .
P2 P 0.60322(7) 0.81245(4) 0.22514(5) 0.02360(17) Uani 1 1 d . . . . .
P3 P 0.27909(6) 0.66281(4) 0.01247(5) 0.02467(18) Uani 1 1 d . . . . .
P4 P 0.36930(7) 0.83992(3) -0.07706(5) 0.02397(18) Uani 1 1 d . . . . .
I1 I 0.98331(2) 0.58936(2) 0.57897(2) 0.06029(10) Uani 1 1 d . . . . .
I2 I 1.0000 0.5000 0.5000 0.04490(11) Uani 1 2 d S . P . .
I3 I 0.00803(2) 0.90961(2) 0.58948(2) 0.04332(7) Uani 1 1 d . . . . .
I4 I 0.0000 1.0000 0.5000 0.03039(8) Uani 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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C2A C1 C6 116.7(6) .
C6 C1 C2 117.2(5) .
C2A C1 P1 116.3(6) .
C6 C1 P1 123.9(3) .
C2 C1 P1 117.8(4) .
C3 C2 C1 118.6(8) .
C1 C2A C3A 120.4(12) .
C4 C3 C2 119.8(10) .
C2A C3A C4 121.4(14) .
C5 C4 C3 120.0(7) .
C5 C4 C3A 114.5(8) .
C4 C5 C6 120.8(4) .
C1 C6 C5 120.9(4) .
C8 C7 C12 118.4(3) .
C8 C7 P1 116.6(3) .
C12 C7 P1 125.0(3) .
C9 C8 C7 120.5(4) .
C8 C9 C10 120.4(4) .
C11 C10 C9 119.6(4) .
C12 C11 C10 120.2(4) .
C11 C12 C7 120.9(3) .
C14 C13 C18 119.2(3) .
C14 C13 P1 123.7(3) .
C18 C13 P1 117.1(3) .
C15 C14 C13 120.7(4) .
C16 C15 C14 119.9(4) .
C17 C16 C15 120.3(4) .
C16 C17 C18 120.3(4) .
C17 C18 C13 119.6(4) .
C24 C19 C20 119.7(3) .
C24 C19 P2 122.6(3) .
C20 C19 P2 117.7(3) .
C21 C20 C19 119.4(4) .
C22 C21 C20 120.5(4) .
C23 C22 C21 119.6(4) .
C24 C23 C22 120.6(4) .
C23 C24 C19 120.1(4) .
C26 C25 C30 120.4(3) .
C26 C25 P2 123.1(3) .
C30 C25 P2 116.5(3) .
C27 C26 C25 119.9(3) .
C26 C27 C28 120.2(3) .
C29 C28 C27 120.0(3) .
C28 C29 C30 120.4(3) .
C29 C30 C25 119.2(3) .
C32 C31 C36 119.6(3) .
C32 C31 P2 125.0(3) .
C36 C31 P2 115.4(2) .
C33 C32 C31 119.2(3) .
C34 C33 C32 120.6(3) .
C35 C34 C33 120.0(3) .
C36 C35 C34 120.2(3) .
C35 C36 C31 120.4(3) .
C42 C37 C38 118.6(3) .
C42 C37 P3 123.9(3) .
C38 C37 P3 117.3(3) .
C39 C38 C37 121.0(3) .
C38 C39 C40 120.1(4) .
C41 C40 C39 119.6(4) .
C40 C41 C42 120.8(4) .
C37 C42 C41 119.9(4) .
C48 C43 C44 119.3(3) .
C48 C43 P3 124.3(3) .
C44 C43 P3 116.4(3) .
C45 C44 C43 120.1(4) .
C46 C45 C44 120.6(4) .
C45 C46 C47 120.1(4) .
C48 C47 C46 119.6(4) .
C47 C48 C43 120.4(4) .
C50 C49 C54 119.3(3) .
C50 C49 P3 123.5(3) .
C54 C49 P3 117.2(3) .
C51 C50 C49 120.3(3) .
C52 C51 C50 119.8(4) .
C53 C52 C51 120.2(4) .
C52 C53 C54 121.0(4) .
C53 C54 C49 119.4(4) .
C56 C55 C60 119.0(3) .
C56 C55 P4 117.8(2) .
C60 C55 P4 123.2(3) .
C57 C56 C55 120.3(3) .
C58 C57 C56 120.2(4) .
C59 C58 C57 120.0(3) .
C58 C59 C60 120.4(3) .
C59 C60 C55 120.1(3) .
C62 C61 C66 119.0(3) .
C62 C61 P4 124.0(3) .
C66 C61 P4 116.9(3) .
C61 C62 C63 120.4(3) .
C64 C63 C62 120.3(4) .
C63 C64 C65 120.1(4) .
C64 C65 C66 120.2(4) .
C65 C66 C61 119.9(4) .
C68 C67 C72 119.3(3) .
C68 C67 P4 122.1(3) .
C72 C67 P4 118.6(3) .
C69 C68 C67 120.2(4) .
C68 C69 C70 119.9(4) .
C71 C70 C69 120.5(4) .
C70 C71 C72 119.9(4) .
C71 C72 C67 120.2(3) .
O3 Li1 O1 109.3(3) .
O3 Li1 O2 109.4(3) .
O1 Li1 O2 107.9(3) .
O3 Li1 O4 108.7(3) .
O1 Li1 O4 110.3(3) .
O2 Li1 O4 111.2(3) .
P1 O1 Li1 147.0(2) .
P2 O2 Li1 143.9(2) .
P3 O3 Li1 175.8(2) .
P4 O4 Li1 152.0(2) .
O1 P1 C13 109.02(15) .
O1 P1 C7 111.71(16) .
C13 P1 C7 110.25(15) .
O1 P1 C1 113.35(16) .
C13 P1 C1 105.55(17) .
C7 P1 C1 106.77(16) .
O2 P2 C25 109.95(15) .
O2 P2 C31 112.83(15) .
C25 P2 C31 109.77(15) .
O2 P2 C19 111.85(15) .
C25 P2 C19 108.35(16) .
C31 P2 C19 103.87(15) .
O3 P3 C43 111.42(16) .
O3 P3 C49 110.82(15) .
C43 P3 C49 108.09(16) .
O3 P3 C37 109.75(16) .
C43 P3 C37 107.87(15) .
C49 P3 C37 108.80(16) .
O4 P4 C67 113.45(15) .
O4 P4 C55 109.98(15) .
C67 P4 C55 107.51(15) .
O4 P4 C61 111.31(15) .
C67 P4 C61 105.93(16) .
C55 P4 C61 108.44(15) .
I1 I2 I1 180.0 3_766
I3 I4 I3 180.0 3_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2A 1.337(13) .
C1 C6 1.371(5) .
C1 C2 1.460(10) .
C1 P1 1.804(4) .
C2 C3 1.393(17) .
C2A C3A 1.37(2) .
C3 C4 1.380(14) .
C3A C4 1.414(18) .
C4 C5 1.359(5) .
C5 C6 1.379(5) .
C7 C8 1.391(5) .
C7 C12 1.392(4) .
C7 P1 1.801(4) .
C8 C9 1.380(6) .
C9 C10 1.381(6) .
C10 C11 1.379(6) .
C11 C12 1.377(5) .
C13 C14 1.387(5) .
C13 C18 1.398(5) .
C13 P1 1.799(4) .
C14 C15 1.382(5) .
C15 C16 1.379(6) .
C16 C17 1.378(6) .
C17 C18 1.392(5) .
C19 C24 1.392(5) .
C19 C20 1.393(5) .
C19 P2 1.809(3) .
C20 C21 1.389(5) .
C21 C22 1.388(6) .
C22 C23 1.379(6) .
C23 C24 1.377(5) .
C25 C26 1.387(5) .
C25 C30 1.395(5) .
C25 P2 1.801(3) .
C26 C27 1.383(5) .
C27 C28 1.390(5) .
C28 C29 1.381(5) .
C29 C30 1.392(5) .
C31 C32 1.393(4) .
C31 C36 1.396(5) .
C31 P2 1.802(3) .
C32 C33 1.389(5) .
C33 C34 1.385(6) .
C34 C35 1.376(5) .
C35 C36 1.374(5) .
C37 C42 1.386(5) .
C37 C38 1.387(5) .
C37 P3 1.804(4) .
C38 C39 1.372(5) .
C39 C40 1.378(6) .
C40 C41 1.366(6) .
C41 C42 1.387(6) .
C43 C48 1.386(5) .
C43 C44 1.389(5) .
C43 P3 1.795(3) .
C44 C45 1.377(6) .
C45 C46 1.371(6) .
C46 C47 1.388(6) .
C47 C48 1.384(5) .
C49 C50 1.388(5) .
C49 C54 1.401(5) .
C49 P3 1.798(3) .
C50 C51 1.382(5) .
C51 C52 1.382(6) .
C52 C53 1.370(6) .
C53 C54 1.376(6) .
C55 C56 1.392(5) .
C55 C60 1.400(4) .
C55 P4 1.802(3) .
C56 C57 1.387(5) .
C57 C58 1.381(5) .
C58 C59 1.378(5) .
C59 C60 1.384(5) .
C61 C62 1.381(5) .
C61 C66 1.404(5) .
C61 P4 1.803(3) .
C62 C63 1.387(5) .
C63 C64 1.372(5) .
C64 C65 1.377(6) .
C65 C66 1.386(5) .
C67 C68 1.394(5) .
C67 C72 1.398(5) .
C67 P4 1.793(3) .
C68 C69 1.379(5) .
C69 C70 1.388(6) .
C70 C71 1.379(6) .
C71 C72 1.381(5) .
Li1 O3 1.854(5) .
Li1 O1 1.868(6) .
Li1 O2 1.889(5) .
Li1 O4 1.896(6) .
O1 P1 1.485(2) .
O2 P2 1.490(2) .
O3 P3 1.487(2) .
O4 P4 1.487(2) .
I1 I2 2.9215(4) .
I2 I1 2.9214(4) 3_766
I3 I4 2.9105(3) .
I4 I3 2.9104(3) 3_576
