# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;               
 dilithium triboron monophosphorous oxide           
;
_chemical_name_common            
;               
lithium boron phosphorous oxide            
;

_chemical_melting_point          ?
_chemical_formula_moiety         'B3 O8 P, 2(Li)'
_chemical_formula_sum            'B3 Li2 O8 P'
_chemical_formula_weight         205.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'
_symmetry_Int_Tables_number      2


loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

_cell_length_a                   8.6965(3)
_cell_length_b                   10.7354(5)
_cell_length_c                   12.8282(5)
_cell_angle_alpha                90.8057(14)
_cell_angle_beta                 90.6311(12)
_cell_angle_gamma                90.0940(13)
_cell_volume                     1197.45(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9187
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.95031
_exptl_absorpt_correction_T_max  0.978111
_exptl_absorpt_process_details   

;               
 (NUMABS; "Higashi," 1999)            
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist

-0.93 -10.59 -1.35 0.0757
-6.76 -6.14 3.46 0.0506
-7.94 -0.5 5.32 0.0349
-6.21 6.02 5.37 0.0489
0.93 10.59 1.35 0.0657
5.81 7.72 -2.52 0.0583
7.35 4.64 -4.15 0.0504
-1.06 10.02 -4.48 0.0657
5.37 5.74 -7.55 0.0506
7.36 1.22 -6.79 0.0381
7.66 -0.41 -6.16 0.0368
6.99 -6.01 -2.6 0.0519
-1.84 -9.1 6.41 0.0644
-6.43 -3.88 7.43 0.0437
-4.95 8.82 -0.6 0.0647
4.7 2.89 -10.34 0.0389
7.86 -4.59 -0.37 0.0474
4.6 -6.84 7.25 0.0525
-6.4 -0.96 8.72 0.0358
6.07 -0.94 -9.19 0.039
3.54 -1.66 11.52 0.0424
0.83 -1.05 12.71 0.0344
-6.02 0.93 9.26 0.0415
-0.43 0.95 -12.77 0.0225

_exptl_special_details           
;               
?               
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            11855
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987

_reflns_number_total             5417
_reflns_number_gt                4094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 2005)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 2005)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation, 2005)'
_computing_structure_solution    'SIR2004 (Burla et "al.," 2005)'
_computing_structure_refinement  'SHELXL-97 "(Sheldrick," 1997)'
_computing_molecular_graphics    'VESTA (Momma & "Izumi," 2008)'
_computing_publication_material  'SHELXL-97 "(Sheldrick," 2008)'



#========================================================================
# Refinement Data             
#========================================================================
_iucr_refine_instruction_details 
;               
TITL Li2B3P1O8 121206 data P -1          
CELL 0.71075 8.6965 10.7354 12.8282 90.8057 90.6311 90.094        
ZERR 8 0.0003 0.0005 0.0005 0.0014 0.0012 0.0013        
LATT 1              
SFAC LI B O P           
UNIT 16 24 64 8           
L.S. 8              
omit -1 1 4            
omit -1 -4 3            
omit -1 -3 2            
omit 1 8 1            
omit 2 -1 4            
omit 4 0 3            
omit 1 3 4            
omit 2 -3 4            
omit -8 7 7            
omit -2 3 2            
omit 1 -8 1            
omit -1 5 2            
omit 10 -5 1            
omit -2 2 1            
omit -10 6 0            
omit -2 11 6            
omit -8 -1 9            
omit 6 -1 4            
omit -9 -6 4            
omit -9 -7 4            
omit -9 5 2            
omit -4 10 8            
ACTA               
WGHT 0.0256 3.1989             
FVAR 0.17199              
LI1 1 0.11944 0.343492 0.714888 11 0.01857 0.02209 =       
 0.04015 -0.00518 0.00691 -0.00568           
LI2 1 0.134893 0.772783 0.263161 11 0.01935 0.01846 =       
 0.03083 -0.00097 -0.00138 -0.00424           
LI3 1 0.217688 0.278071 0.038378 11 0.02251 0.02286 =       
 0.02916 -0.00166 0.01083 -0.00261           
LI4 1 0.254961 0.544054 0.329691 11 0.0251 0.0152 =       
 0.03628 0.00127 -0.00765 0.00151           
LI5 1 0.257827 0.061101 0.82841 11 0.03043 0.01931 =       
 0.02601 0.00149 -0.00461 -0.00737           
LI6 1 0.363566 0.541309 0.009215 11 0.00974 0.0215 =       
 0.02597 -0.00257 0.00097 0.00018           
LI7 1 0.437775 0.042999 0.41446 11 0.04636 0.02617 =       
 0.04971 -0.00857 -0.03055 0.00863           
LI8 1 0.761961 0.169302 0.395353 11 0.02912 0.01761 =       
 0.03367 0.00045 0.00894 0.0017           
B1 2 0.048521 0.327298 0.393817 11 0.01455 0.01513 =       
 0.01783 -0.00112 -0.00109 0.00057           
B2 2 0.118795 0.110367 0.42518 11 0.01051 0.01075 =       
 0.01746 -0.00037 0.00453 -0.00139           
B3 2 0.189531 0.011421 0.14536 11 0.01224 0.01145 =       
 0.01582 -0.00014 0.00366 -0.00296           
B4 2 0.199799 0.554372 0.612487 11 0.01158 0.01517 =       
 0.01603 0.00228 0.0013 -0.00385           
B5 2 0.301819 0.259857 0.350598 11 0.01169 0.01326 =       
 0.0151 0.00045 -0.00112 0.00203           
B6 2 0.393598 0.39532 0.646525 11 0.01277 0.00923 =       
 0.01727 -0.00011 -0.0009 -0.00028           
B7 2 0.445457 0.086333 0.120688 11 0.01213 0.01247 =       
 0.01304 -0.00141 0.00045 -0.0019           
B8 2 0.544174 0.381506 0.339274 11 0.0116 0.01447 =       
 0.0155 0.00149 0.00109 0.00107           
B9 2 0.590959 0.115037 0.792674 11 0.01164 0.0118 =       
 0.01726 0.00117 0.00219 -0.0008           
B10 2 0.689446 0.196053 0.076005 11 0.01571 0.01361 =       
 0.01177 0.00319 -0.002 -0.00194           
B11 2 0.906729 0.340442 0.05746 11 0.01079 0.00796 =       
 0.02264 0.0031 -0.00101 -0.0039           
B12 2 0.945863 0.119997 0.100885 11 0.01583 0.01407 =       
 0.01273 0.00181 -0.00063 -0.00114           
P1 4 0.077367 0.529973 0.128288 11 0.01235 0.01083 =       
 0.01533 -0.0014 0.00024 -0.00112           
P2 4 0.098917 0.06616 0.637098 11 0.01197 0.01134 =       
 0.01633 -0.00146 0.00039 -0.002           
P3 4 0.591073 0.207381 0.591919 11 0.01121 0.00848 =       
 0.01417 -0.00063 -0.00004 0.00032           
P4 4 0.5919 0.691821 0.143119 11 0.01167 0.0111 =       
 0.01393 -0.00142 0.00048 0.0002           
O1 3 0.003548 0.209895 0.413046 11 0.0132 0.01067 =       
 0.02809 0.00147 0.00334 -0.00053           
O2 3 0.003541 0.23471 0.09068 11 0.01009 0.01235 =       
 0.0292 0.00416 -0.00252 0.00069           
O3 3 0.034507 0.018848 0.125747 11 0.00851 0.01428 =       
 0.0285 0.00553 -0.00194 0.00063           
O4 3 0.041627 0.633936 0.04828 11 0.01678 0.01512 =       
 0.01959 0.00099 0.00457 0.00063           
O5 3 0.047371 0.574606 0.599495 11 0.01238 0.0111 =       
 0.03538 0.00019 -0.00286 0.00222           
O6 3 0.06221 0.991316 0.388337 11 0.01208 0.01137 =       
 0.02832 -0.00187 -0.00185 -0.00146           
O7 3 0.068777 0.180736 0.702358 11 0.01989 0.01772 =       
 0.03085 -0.00915 0.00389 -0.00425           
O8 3 0.068981 0.554637 0.870404 11 0.01318 0.01378 =       
 0.02297 -0.00196 0.00376 -0.00248           
O9 3 0.085327 0.594095 0.23411 11 0.01801 0.01573 =       
 0.01721 -0.00162 0.00119 -0.00237           
O10 3 0.174422 0.101876 0.532173 11 0.0161 0.028 =       
 0.02 0.00318 -0.00206 -0.00621           
O11 3 0.199438 0.356166 0.364822 11 0.01143 0.01107 =       
 0.02781 0.0016 0.00173 -0.00042           
O12 3 0.217257 0.456679 0.097941 11 0.01357 0.01465 =       
 0.02368 -0.00157 0.00317 -0.0004           
O13 3 0.244895 0.907175 0.189805 11 0.01141 0.00969 =       
 0.02142 0.00372 0.00143 -0.00005           
O14 3 0.248607 0.436927 0.599767 11 0.0134 0.0113 =       
 0.02 -0.00017 -0.00315 0.00057           
O15 3 0.260004 0.140492 0.365071 11 0.01087 0.00973 =       
 0.02295 0.00062 0.00523 -0.00144           
O16 3 0.267312 0.718899 0.380406 11 0.01412 0.01421 =       
 0.02211 -0.00106 -0.00035 -0.00222           
O17 3 0.288329 0.223335 0.900707 11 0.01645 0.01612 =       
 0.02059 -0.00003 0.00417 -0.00224           
O18 3 0.288505 0.105639 0.115193 11 0.01213 0.01271 =       
 0.02395 0.00626 0.0005 0.00085           
O19 3 0.344373 0.347784 0.747221 11 0.01545 0.02202 =       
 0.01814 0.00306 -0.00045 -0.00117           
O20 3 0.437063 0.761091 0.164699 11 0.01182 0.01291 =       
 0.02131 -0.00176 0.00219 -0.0003           
O21 3 0.450188 0.281557 0.321958 11 0.01209 0.01151 =       
 0.02518 -0.00145 0.00479 -0.00143           
O22 3 0.451845 0.297272 0.578717 11 0.0154 0.0125 =       
 0.01973 -0.00192 -0.00244 0.00363           
O23 3 0.494083 0.501112 0.341154 11 0.01079 0.01043 =       
 0.02556 0 -0.00127 0.00122           
O24 3 0.495354 0.018943 0.839387 11 0.01028 0.01564 =       
 0.02137 0.00379 0.0012 -0.00113           
O25 3 0.533643 0.180643 0.083364 11 0.01077 0.01541 =       
 0.02585 0.00647 0.0005 0.00006           
O26 3 0.552891 0.110308 0.679289 11 0.01927 0.01068 =       
 0.01586 0.00059 -0.00223 -0.00051           
O27 3 0.553763 0.579897 0.077645 11 0.01813 0.01719 =       
 0.02564 -0.00967 -0.00186 0.00103           
O28 3 0.597846 0.126549 0.494529 11 0.01674 0.01461 =       
 0.01657 -0.0034 0.00097 -0.00037           
O29 3 0.699081 0.350953 0.357278 11 0.01066 0.01004 =       
 0.0314 0.00104 0.00156 0.00049           
O30 3 0.743049 0.311356 0.058005 11 0.01348 0.01094 =       
 0.02547 0.00324 -0.00137 -0.00037           
O31 3 0.789037 0.0964 0.088402 11 0.00807 0.01242 =       
 0.02685 0.00464 0.00061 0.00119           
O32 3 0.796016 0.025166 0.309721 11 0.01877 0.01797 =       
 0.02016 0.00103 -0.0033 -0.00084           
HKLF 4              
END               
;

_refine_special_details          
;               
 Refinement of F² against ALL reflections. The weighted R-factor wR and    
 goodness of fit S are based on "F²," conventional R-factors R are based  
 on "F," with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is   
 not relevant to the choice of reflections for refinement. R-factors based    
 on F² are statistically about twice as large as those based on "F," and R-
 factors based on ALL data will be even larger.      
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0256P)²+3.1989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5417
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_restrained_S_all      1.1
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.111


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
Li1 Li 0.1194(7) 0.3435(6) 0.7149(5) 0.0269(13) Uani 1 1 d . . .
Li2 Li 0.1349(7) 0.7728(5) 0.2632(5) 0.0229(12) Uani 1 1 d . . .
Li3 Li 0.2177(7) 0.2781(5) 0.0384(5) 0.0248(13) Uani 1 1 d . . .
Li4 Li 0.2550(7) 0.5441(5) 0.3297(5) 0.0256(13) Uani 1 1 d . . .
Li5 Li 0.2578(7) 0.0611(5) 0.8284(5) 0.0253(13) Uani 1 1 d . . .
Li6 Li 0.3636(6) 0.5413(5) 0.0092(4) 0.0191(11) Uani 1 1 d . . .
Li7 Li 0.4378(9) 0.0430(6) 0.4145(6) 0.0411(18) Uani 1 1 d . . .
Li8 Li 0.7620(7) 0.1693(5) 0.3954(5) 0.0267(13) Uani 1 1 d . . .
B1 B 0.0485(4) 0.3273(3) 0.3938(3) 0.0159(7) Uani 1 1 d . . .
B2 B 0.1188(4) 0.1104(3) 0.4252(3) 0.0129(7) Uani 1 1 d . . .
B3 B 0.1895(4) 0.0114(3) 0.1454(3) 0.0132(7) Uani 1 1 d . . .
B4 B 0.1998(4) 0.5544(3) 0.6125(3) 0.0142(7) Uani 1 1 d . . .
B5 B 0.3018(4) 0.2599(3) 0.3506(3) 0.0134(7) Uani 1 1 d . . .
B6 B 0.3936(4) 0.3953(3) 0.6465(3) 0.0131(7) Uani 1 1 d . . .
B7 B 0.4455(4) 0.0863(3) 0.1207(3) 0.0126(7) Uani 1 1 d . . .
B8 B 0.5442(4) 0.3815(3) 0.3393(3) 0.0138(7) Uani 1 1 d . . .
B9 B 0.5910(4) 0.1150(3) 0.7927(3) 0.0135(7) Uani 1 1 d . . .
B10 B 0.6894(4) 0.1961(3) 0.0760(3) 0.0137(7) Uani 1 1 d . . .
B11 B 0.9067(4) 0.3404(3) 0.0575(3) 0.0138(7) Uani 1 1 d . . .
B12 B 0.9459(4) 0.1200(3) 0.1009(3) 0.0142(7) Uani 1 1 d . . .
P1 P 0.07737(9) 0.52997(7) 0.12829(6) 0.01285(17) Uani 1 1 d . . .
P2 P 0.09892(9) 0.06616(7) 0.63710(6) 0.01323(17) Uani 1 1 d . . .
P3 P 0.59107(9) 0.20738(7) 0.59192(6) 0.01129(16) Uani 1 1 d . . .
P4 P 0.59190(9) 0.69182(7) 0.14312(6) 0.01225(17) Uani 1 1 d . . .
O1 O 0.0035(2) 0.20989(19) 0.41305(18) 0.0173(5) Uani 1 1 d . . .
O2 O 0.0035(2) 0.2347(2) 0.09068(18) 0.0172(5) Uani 1 1 d . . .
O3 O 0.0345(2) 0.0188(2) 0.12575(18) 0.0171(5) Uani 1 1 d . . .
O4 O 0.0416(2) 0.6339(2) 0.04828(17) 0.0171(5) Uani 1 1 d . . .
O5 O 0.0474(2) 0.5746(2) 0.59950(19) 0.0196(5) Uani 1 1 d . . .
O6 O 0.0622(2) 0.9913(2) 0.38834(18) 0.0173(5) Uani 1 1 d . . .
O7 O 0.0688(3) 0.1807(2) 0.70236(19) 0.0229(5) Uani 1 1 d . . .
O8 O 0.0690(2) 0.5546(2) 0.87040(17) 0.0166(5) Uani 1 1 d . . .
O9 O 0.0853(2) 0.5941(2) 0.23411(17) 0.0170(5) Uani 1 1 d . . .
O10 O 0.1744(3) 0.1019(2) 0.53217(18) 0.0214(5) Uani 1 1 d . . .
O11 O 0.1994(2) 0.35617(19) 0.36482(18) 0.0167(5) Uani 1 1 d . . .
O12 O 0.2173(2) 0.4567(2) 0.09794(18) 0.0173(5) Uani 1 1 d . . .
O13 O 0.2449(2) 0.90717(19) 0.18980(17) 0.0141(4) Uani 1 1 d . . .
O14 O 0.2486(2) 0.43693(19) 0.59977(17) 0.0149(4) Uani 1 1 d . . .
O15 O 0.2600(2) 0.14049(19) 0.36507(17) 0.0145(4) Uani 1 1 d . . .
O16 O 0.2673(2) 0.7189(2) 0.38041(17) 0.0168(5) Uani 1 1 d . . .
O17 O 0.2883(2) 0.2233(2) 0.90071(17) 0.0177(5) Uani 1 1 d . . .
O18 O 0.2885(2) 0.10564(19) 0.11519(17) 0.0162(5) Uani 1 1 d . . .
O19 O 0.3444(2) 0.3478(2) 0.74722(17) 0.0185(5) Uani 1 1 d . . .
O20 O 0.4371(2) 0.76109(19) 0.16470(17) 0.0154(5) Uani 1 1 d . . .
O21 O 0.4502(2) 0.28156(19) 0.32196(18) 0.0162(5) Uani 1 1 d . . .
O22 O 0.4518(2) 0.29727(19) 0.57872(17) 0.0159(5) Uani 1 1 d . . .
O23 O 0.4941(2) 0.50111(19) 0.34115(17) 0.0156(5) Uani 1 1 d . . .
O24 O 0.4954(2) 0.0189(2) 0.83939(17) 0.0157(5) Uani 1 1 d . . .
O25 O 0.5336(2) 0.1806(2) 0.08336(18) 0.0173(5) Uani 1 1 d . . .
O26 O 0.5529(2) 0.11031(19) 0.67929(17) 0.0153(5) Uani 1 1 d . . .
O27 O 0.5538(3) 0.5799(2) 0.07765(18) 0.0204(5) Uani 1 1 d . . .
O28 O 0.5978(2) 0.1265(2) 0.49453(17) 0.0160(5) Uani 1 1 d . . .
O29 O 0.6991(2) 0.35095(19) 0.35728(18) 0.0173(5) Uani 1 1 d . . .
O30 O 0.7430(2) 0.31136(19) 0.05801(18) 0.0166(5) Uani 1 1 d . . .
O31 O 0.7890(2) 0.09640(19) 0.08840(18) 0.0157(5) Uani 1 1 d . . .
O32 O 0.7960(3) 0.0252(2) 0.30972(18) 0.0190(5) Uani 1 1 d . . .


_geom_special_details            
;               
 All esds (except the esd in the dihedral angle between two l.s. planes)  
 are estimated using the full covariance matrix. The cell esds are taken   
 into account individually in the estimation of esds in "distances," angles    
 and torsion angles; correlations between esds in cell parameters are only    
 used when they are defined by crystal symmetry. An approximate (isotropic)    
 treatment of cell esds is used for estimating esds involving l.s. planes.   
;

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
Li1 O7 1.806(6) . ?
Li1 O19 1.995(6) . ?
Li1 O9 2.016(6) 2_566 ?
Li1 O14 2.127(7) . ?
Li1 Li2 2.558(8) 2_566 ?
Li1 B6 2.611(7) . ?
Li1 B4 2.727(7) . ?
Li1 P1 2.971(6) 2_566 ?
Li1 P4 3.112(6) 2_666 ?
Li1 Li4 3.518(8) 2_566 ?
Li2 O7 1.896(6) 2_566 ?
Li2 O16 1.978(6) . ?
Li2 O13 1.984(6) . ?
Li2 O9 1.995(6) . ?
Li2 Li1 2.558(8) 2_566 ?
Li2 B9 2.775(7) 2_666 ?
Li2 Li4 2.810(8) . ?
Li2 P2 2.961(6) 2_566 ?
Li2 P3 3.012(6) 2_666 ?
Li3 O17 1.959(6) 1_554 ?
Li3 O2 2.042(6) . ?
Li3 O12 2.054(6) . ?
Li3 O18 2.195(6) . ?
Li3 B11 2.799(7) 1_455 ?
Li3 P4 2.893(6) 2_665 ?
Li3 Li6 3.125(8) . ?
Li4 O16 1.980(6) . ?
Li4 O9 1.987(6) . ?
Li4 O11 2.129(6) . ?
Li4 O23 2.135(6) . ?
Li4 P1 2.997(6) . ?
Li4 Li1 3.518(8) 2_566 ?
Li5 O17 1.978(6) . ?
Li5 O32 2.037(6) 2_656 ?
Li5 O31 2.055(6) 2_656 ?
Li5 O24 2.119(7) . ?
Li5 O7 2.641(6) . ?
Li5 B12 2.795(7) 2_656 ?
Li5 P2 2.804(6) . ?
Li5 P4 2.971(6) 2_666 ?
Li6 O27 1.852(6) 2_665 ?
Li6 O27 1.906(6) . ?
Li6 O12 1.949(6) . ?
Li6 O30 2.032(6) 2_665 ?
Li6 Li6 2.547(10) 2_665 ?
Li6 B11 2.804(6) 2_665 ?
Li6 P1 2.938(5) . ?
Li6 P4 3.056(5) . ?
Li7 O28 1.933(7) . ?
Li7 O15 1.972(7) . ?
Li7 O26 2.027(7) 2_656 ?
Li7 O28 2.200(8) 2_656 ?
Li7 Li7 2.617(14) 2_656 ?
Li7 P3 2.699(7) 2_656 ?
Li7 B5 2.744(7) . ?
Li7 Li8 3.140(10) . ?
Li8 O32 1.910(6) . ?
Li8 O28 1.980(6) . ?
Li8 O29 2.089(6) . ?
Li8 O1 2.154(7) 1_655 ?
Li8 P2 2.832(6) 2_656 ?
Li8 P3 2.965(6) . ?
B1 O1 1.346(4) . ?
B1 O5 1.347(4) 2_566 ?
B1 O11 1.403(4) . ?
B2 O6 1.440(4) 1_545 ?
B2 O10 1.454(4) . ?
B2 O1 1.475(4) . ?
B2 O15 1.495(4) . ?
B3 O13 1.350(4) 1_545 ?
B3 O3 1.371(4) . ?
B3 O18 1.389(4) . ?
B4 O14 1.339(4) . ?
B4 O5 1.352(4) . ?
B4 O29 1.391(4) 2_666 ?
B5 O15 1.347(4) . ?
B5 O21 1.366(4) . ?
B5 O11 1.377(4) . ?
B6 O22 1.452(4) . ?
B6 O14 1.464(4) . ?
B6 O19 1.464(4) . ?
B6 O23 1.484(4) 2_666 ?
B7 O24 1.348(4) 2_656 ?
B7 O25 1.364(4) . ?
B7 O18 1.382(4) . ?
B8 O23 1.357(4) . ?
B8 O21 1.362(4) . ?
B8 O29 1.404(4) . ?
B9 O20 1.453(4) 2_666 ?
B9 O24 1.463(4) . ?
B9 O13 1.463(4) 2_666 ?
B9 O26 1.488(4) . ?
B9 Li2 2.775(7) 2_666 ?
B10 O30 1.346(4) . ?
B10 O25 1.369(4) . ?
B10 O31 1.387(4) . ?
B11 O30 1.457(4) . ?
B11 O8 1.461(4) 2_666 ?
B11 O4 1.463(4) 2_665 ?
B11 O2 1.479(4) 1_655 ?
B11 Li3 2.799(7) 1_655 ?
B11 Li6 2.804(6) 2_665 ?
B12 O2 1.338(4) 1_655 ?
B12 O3 1.372(4) 1_655 ?
B12 O31 1.394(4) . ?
B12 Li5 2.795(7) 2_656 ?
P1 O12 1.502(2) . ?
P1 O9 1.514(2) . ?
P1 O4 1.556(2) . ?
P1 O8 1.563(2) 2_566 ?
P1 Li1 2.971(6) 2_566 ?
P2 O7 1.503(2) . ?
P2 O32 1.506(2) 2_656 ?
P2 O10 1.557(2) . ?
P2 O6 1.560(2) 2_566 ?
P2 Li8 2.832(6) 2_656 ?
P2 Li2 2.961(6) 2_566 ?
P3 O16 1.499(2) 2_666 ?
P3 O28 1.513(2) . ?
P3 O22 1.559(2) . ?
P3 O26 1.579(2) . ?
P3 Li7 2.699(7) 2_656 ?
P3 Li2 3.012(6) 2_666 ?
P4 O27 1.491(2) . ?
P4 O17 1.502(2) 2_666 ?
P4 O20 1.565(2) . ?
P4 O19 1.571(2) 2_666 ?
P4 Li3 2.893(6) 2_665 ?
P4 Li5 2.971(6) 2_666 ?
P4 Li1 3.112(6) 2_666 ?
O1 Li8 2.154(7) 1_455 ?
O2 B12 1.338(4) 1_455 ?
O2 B11 1.479(4) 1_455 ?
O3 B12 1.372(4) 1_455 ?
O4 B11 1.463(4) 2_665 ?
O5 B1 1.347(4) 2_566 ?
O6 B2 1.440(4) 1_565 ?
O6 P2 1.560(2) 2_566 ?
O7 Li2 1.896(6) 2_566 ?
O8 B11 1.461(4) 2_666 ?
O8 P1 1.563(2) 2_566 ?
O9 Li1 2.016(6) 2_566 ?
O13 B3 1.350(4) 1_565 ?
O13 B9 1.463(4) 2_666 ?
O16 P3 1.499(2) 2_666 ?
O17 P4 1.502(2) 2_666 ?
O17 Li3 1.959(6) 1_556 ?
O19 P4 1.571(2) 2_666 ?
O20 B9 1.453(4) 2_666 ?
O23 B6 1.484(4) 2_666 ?
O24 B7 1.348(4) 2_656 ?
O26 Li7 2.027(7) 2_656 ?
O27 Li6 1.852(6) 2_665 ?
O28 Li7 2.200(8) 2_656 ?
O29 B4 1.391(4) 2_666 ?
O30 Li6 2.032(6) 2_665 ?
O31 Li5 2.055(6) 2_656 ?
O32 P2 1.506(2) 2_656 ?
O32 Li5 2.037(6) 2_656 ?

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
O7 Li1 O19 105.9(3) . . ?
O7 Li1 O9 97.5(3) . 2_566 ?
O19 Li1 O9 142.5(4) . 2_566 ?
O7 Li1 O14 122.2(3) . . ?
O19 Li1 O14 67.1(2) . . ?
O9 Li1 O14 122.8(3) 2_566 . ?
O7 Li1 Li2 47.8(2) . 2_566 ?
O19 Li1 Li2 146.4(3) . 2_566 ?
O9 Li1 Li2 50.00(19) 2_566 2_566 ?
O14 Li1 Li2 140.8(3) . 2_566 ?
O7 Li1 B6 113.7(3) . . ?
O19 Li1 B6 33.82(14) . . ?
O9 Li1 B6 148.3(3) 2_566 . ?
O14 Li1 B6 34.08(13) . . ?
Li2 Li1 B6 159.4(3) 2_566 . ?
O7 Li1 B4 146.0(3) . . ?
O19 Li1 B4 80.1(2) . . ?
O9 Li1 B4 96.5(2) 2_566 . ?
O14 Li1 B4 28.78(12) . . ?
Li2 Li1 B4 133.5(3) 2_566 . ?
B6 Li1 B4 54.38(16) . . ?
O7 Li1 P1 110.6(3) . 2_566 ?
O19 Li1 P1 114.9(3) . 2_566 ?
O9 Li1 P1 27.78(11) 2_566 2_566 ?
O14 Li1 P1 124.5(3) . 2_566 ?
Li2 Li1 P1 68.85(19) 2_566 2_566 ?
B6 Li1 P1 131.7(2) . 2_566 ?
B4 Li1 P1 95.94(19) . 2_566 ?
O7 Li1 P4 96.9(3) . 2_666 ?
O19 Li1 P4 25.61(12) . 2_666 ?
O9 Li1 P4 124.3(3) 2_566 2_666 ?
O14 Li1 P4 92.3(2) . 2_666 ?
Li2 Li1 P4 124.4(3) 2_566 2_666 ?
B6 Li1 P4 59.43(14) . 2_666 ?
B4 Li1 P4 100.51(19) . 2_666 ?
P1 Li1 P4 97.45(19) 2_566 2_666 ?
O7 Li1 Li4 95.5(2) . 2_566 ?
O19 Li1 Li4 158.5(3) . 2_566 ?
O9 Li1 Li4 28.29(16) 2_566 2_566 ?
O14 Li1 Li4 102.4(3) . 2_566 ?
Li2 Li1 Li4 52.23(19) 2_566 2_566 ?
B6 Li1 Li4 135.8(3) . 2_566 ?
B4 Li1 Li4 82.7(2) . 2_566 ?
P1 Li1 Li4 54.23(14) 2_566 2_566 ?
P4 Li1 Li4 151.6(2) 2_666 2_566 ?
O7 Li2 O16 116.1(3) 2_566 . ?
O7 Li2 O13 112.1(3) 2_566 . ?
O16 Li2 O13 107.7(3) . . ?
O7 Li2 O9 95.4(3) 2_566 . ?
O16 Li2 O9 88.5(2) . . ?
O13 Li2 O9 135.9(3) . . ?
O7 Li2 Li1 44.84(19) 2_566 2_566 ?
O16 Li2 Li1 105.4(3) . 2_566 ?
O13 Li2 Li1 146.3(3) . 2_566 ?
O9 Li2 Li1 50.75(19) . 2_566 ?
O7 Li2 B9 138.9(3) 2_566 2_666 ?
O16 Li2 B9 80.5(2) . 2_666 ?
O13 Li2 B9 30.41(13) . 2_666 ?
O9 Li2 B9 123.7(3) . 2_666 ?
Li1 Li2 B9 171.0(3) 2_566 2_666 ?
O7 Li2 Li4 120.3(3) 2_566 . ?
O16 Li2 Li4 44.81(18) . . ?
O13 Li2 Li4 127.5(3) . . ?
O9 Li2 Li4 45.01(18) . . ?
Li1 Li2 Li4 81.8(2) 2_566 . ?
B9 Li2 Li4 98.3(2) 2_666 . ?
O7 Li2 P2 25.87(11) 2_566 2_566 ?
O16 Li2 P2 104.1(2) . 2_566 ?
O13 Li2 P2 96.7(2) . 2_566 ?
O9 Li2 P2 119.2(2) . 2_566 ?
Li1 Li2 P2 68.68(19) 2_566 2_566 ?
B9 Li2 P2 117.1(2) 2_666 2_566 ?
Li4 Li2 P2 129.2(3) . 2_566 ?
O7 Li2 P3 125.1(3) 2_566 2_666 ?
O16 Li2 P3 25.71(10) . 2_666 ?
O13 Li2 P3 82.29(19) . 2_666 ?
O9 Li2 P3 110.0(2) . 2_666 ?
Li1 Li2 P3 129.9(3) 2_566 2_666 ?
B9 Li2 P3 57.08(13) 2_666 2_666 ?
Li4 Li2 P3 64.98(18) . 2_666 ?
P2 Li2 P3 103.92(18) 2_566 2_666 ?
O17 Li3 O2 121.7(3) 1_554 . ?
O17 Li3 O12 127.2(3) 1_554 . ?
O2 Li3 O12 95.0(2) . . ?
O17 Li3 O18 94.1(2) 1_554 . ?
O2 Li3 O18 84.7(2) . . ?
O12 Li3 O18 128.6(3) . . ?
O17 Li3 B11 117.4(3) 1_554 1_455 ?
O2 Li3 B11 30.81(12) . 1_455 ?
O12 Li3 B11 74.89(19) . 1_455 ?
O18 Li3 B11 115.5(2) . 1_455 ?
O17 Li3 P4 28.58(11) 1_554 2_665 ?
O2 Li3 P4 145.6(3) . 2_665 ?
O12 Li3 P4 100.9(2) . 2_665 ?
O18 Li3 P4 107.7(2) . 2_665 ?
B11 Li3 P4 127.1(2) 1_455 2_665 ?
O17 Li3 Li6 91.2(2) 1_554 . ?
O2 Li3 Li6 128.4(3) . . ?
O12 Li3 Li6 37.49(16) . . ?
O18 Li3 Li6 135.3(3) . . ?
B11 Li3 Li6 100.8(2) 1_455 . ?
P4 Li3 Li6 63.67(15) 2_665 . ?
O16 Li4 O9 88.6(2) . . ?
O16 Li4 O11 146.9(4) . . ?
O9 Li4 O11 103.2(3) . . ?
O16 Li4 O23 97.7(3) . . ?
O9 Li4 O23 145.0(4) . . ?
O11 Li4 O23 90.0(2) . . ?
O16 Li4 Li2 44.73(18) . . ?
O9 Li4 Li2 45.22(18) . . ?
O11 Li4 Li2 144.6(3) . . ?
O23 Li4 Li2 124.8(3) . . ?
O16 Li4 P1 110.1(2) . . ?
O9 Li4 P1 26.73(11) . . ?
O11 Li4 P1 91.8(2) . . ?
O23 Li4 P1 122.9(3) . . ?
Li2 Li4 P1 65.48(18) . . ?
O16 Li4 Li1 76.9(2) . 2_566 ?
O9 Li4 Li1 28.74(16) . 2_566 ?
O11 Li4 Li1 98.8(2) . 2_566 ?
O23 Li4 Li1 170.4(3) . 2_566 ?
Li2 Li4 Li1 46.02(17) . 2_566 ?
P1 Li4 Li1 53.54(14) . 2_566 ?
O17 Li5 O32 145.3(3) . 2_656 ?
O17 Li5 O31 120.5(3) . 2_656 ?
O32 Li5 O31 92.3(2) 2_656 2_656 ?
O17 Li5 O24 91.8(3) . . ?
O32 Li5 O24 100.2(3) 2_656 . ?
O31 Li5 O24 89.1(2) 2_656 . ?
O17 Li5 O7 86.2(2) . . ?
O32 Li5 O7 63.33(18) 2_656 . ?
O31 Li5 O7 127.1(3) 2_656 . ?
O24 Li5 O7 138.4(3) . . ?
O17 Li5 B12 122.7(3) . 2_656 ?
O32 Li5 B12 80.4(2) 2_656 2_656 ?
O31 Li5 B12 28.52(12) 2_656 2_656 ?
O24 Li5 B12 116.6(3) . 2_656 ?
O7 Li5 B12 98.8(2) . 2_656 ?
O17 Li5 P2 116.4(3) . . ?
O32 Li5 P2 31.47(11) 2_656 . ?
O31 Li5 P2 112.5(2) 2_656 . ?
O24 Li5 P2 122.4(3) . . ?
O7 Li5 P2 31.87(9) . . ?
B12 Li5 P2 89.92(18) 2_656 . ?
O17 Li5 P4 26.86(11) . 2_666 ?
O32 Li5 P4 126.6(3) 2_656 2_666 ?
O31 Li5 P4 139.9(3) 2_656 2_666 ?
O24 Li5 P4 75.94(18) . 2_666 ?
O7 Li5 P4 84.47(17) . 2_666 ?
B12 Li5 P4 149.5(3) 2_656 2_666 ?
P2 Li5 P4 106.89(19) . 2_666 ?
O27 Li6 O27 94.7(2) 2_665 . ?
O27 Li6 O12 106.4(3) 2_665 . ?
O27 Li6 O12 113.5(3) . . ?
O27 Li6 O30 117.9(3) 2_665 2_665 ?
O27 Li6 O30 114.9(3) . 2_665 ?
O12 Li6 O30 108.8(3) . 2_665 ?
O27 Li6 Li6 48.24(19) 2_665 2_665 ?
O27 Li6 Li6 46.46(18) . 2_665 ?
O12 Li6 Li6 120.3(4) . 2_665 ?
O30 Li6 Li6 130.9(4) 2_665 2_665 ?
O27 Li6 B11 117.7(3) 2_665 2_665 ?
O27 Li6 B11 139.9(3) . 2_665 ?
O12 Li6 B11 81.06(19) . 2_665 ?
O30 Li6 B11 29.99(12) 2_665 2_665 ?
Li6 Li6 B11 155.5(4) 2_665 2_665 ?
O27 Li6 P1 128.1(3) 2_665 . ?
O27 Li6 P1 120.4(3) . . ?
O12 Li6 P1 27.32(10) . . ?
O30 Li6 P1 82.68(18) 2_665 . ?
Li6 Li6 P1 145.8(4) 2_665 . ?
B11 Li6 P1 57.87(12) 2_665 . ?
O27 Li6 P4 116.4(2) 2_665 . ?
O27 Li6 P4 22.68(10) . . ?
O12 Li6 P4 110.0(2) . . ?
O30 Li6 P4 96.9(2) 2_665 . ?
Li6 Li6 P4 68.5(2) 2_665 . ?
B11 Li6 P4 118.1(2) 2_665 . ?
P1 Li6 P4 106.34(17) . . ?
O27 Li6 Li3 66.7(2) 2_665 . ?
O27 Li6 Li3 119.1(3) . . ?
O12 Li6 Li3 39.90(16) . . ?
O30 Li6 Li3 125.3(3) 2_665 . ?
Li6 Li6 Li3 94.3(3) 2_665 . ?
B11 Li6 Li3 96.4(2) 2_665 . ?
P1 Li6 Li3 63.09(15) . . ?
P4 Li6 Li3 131.7(2) . . ?
O28 Li7 O15 118.9(3) . . ?
O28 Li7 O26 130.4(4) . 2_656 ?
O15 Li7 O26 106.1(3) . 2_656 ?
O28 Li7 O28 101.7(3) . 2_656 ?
O15 Li7 O28 120.3(4) . 2_656 ?
O26 Li7 O28 69.6(2) 2_656 2_656 ?
O28 Li7 Li7 55.4(2) . 2_656 ?
O15 Li7 Li7 141.3(6) . 2_656 ?
O26 Li7 Li7 100.7(4) 2_656 2_656 ?
O28 Li7 Li7 46.3(3) 2_656 2_656 ?
O28 Li7 P3 122.4(3) . 2_656 ?
O15 Li7 P3 116.9(3) . 2_656 ?
O26 Li7 P3 35.56(13) 2_656 2_656 ?
O28 Li7 P3 34.08(11) 2_656 2_656 ?
Li7 Li7 P3 72.5(3) 2_656 2_656 ?
O28 Li7 B5 94.3(3) . . ?
O15 Li7 B5 27.46(13) . . ?
O26 Li7 B5 121.9(3) 2_656 . ?
O28 Li7 B5 143.9(4) 2_656 . ?
Li7 Li7 B5 137.3(4) 2_656 . ?
P3 Li7 B5 143.2(3) 2_656 . ?
O28 Li7 Li8 37.2(2) . . ?
O15 Li7 Li8 116.4(3) . . ?
O26 Li7 Li8 105.0(3) 2_656 . ?
O28 Li7 Li8 122.2(3) 2_656 . ?
Li7 Li7 Li8 81.9(4) 2_656 . ?
P3 Li7 Li8 120.7(3) 2_656 . ?
B5 Li7 Li8 89.6(3) . . ?
O32 Li8 O28 107.1(3) . . ?
O32 Li8 O29 131.2(4) . . ?
O28 Li8 O29 100.7(3) . . ?
O32 Li8 O1 93.6(3) . 1_655 ?
O28 Li8 O1 133.6(3) . 1_655 ?
O29 Li8 O1 95.2(3) . 1_655 ?
O32 Li8 P2 29.69(11) . 2_656 ?
O28 Li8 P2 101.1(2) . 2_656 ?
O29 Li8 P2 155.8(3) . 2_656 ?
O1 Li8 P2 77.01(18) 1_655 2_656 ?
O32 Li8 P3 132.3(3) . . ?
O28 Li8 P3 27.42(11) . . ?
O29 Li8 P3 87.0(2) . . ?
O1 Li8 P3 112.5(3) 1_655 . ?
P2 Li8 P3 117.2(2) 2_656 . ?
O32 Li8 Li7 81.0(3) . . ?
O28 Li8 Li7 36.12(19) . . ?
O29 Li8 Li7 100.9(3) . . ?
O1 Li8 Li7 162.4(3) 1_655 . ?
P2 Li8 Li7 90.7(2) 2_656 . ?
P3 Li8 Li7 61.92(18) . . ?
O1 B1 O5 122.7(3) . 2_566 ?
O1 B1 O11 122.2(3) . . ?
O5 B1 O11 115.1(3) 2_566 . ?
O6 B2 O10 110.5(3) 1_545 . ?
O6 B2 O1 112.2(3) 1_545 . ?
O10 B2 O1 111.9(3) . . ?
O6 B2 O15 107.8(2) 1_545 . ?
O10 B2 O15 103.7(2) . . ?
O1 B2 O15 110.2(2) . . ?
O13 B3 O3 118.3(3) 1_545 . ?
O13 B3 O18 120.6(3) 1_545 . ?
O3 B3 O18 121.0(3) . . ?
O14 B4 O5 116.8(3) . . ?
O14 B4 O29 121.1(3) . 2_666 ?
O5 B4 O29 122.1(3) . 2_666 ?
O14 B4 Li1 49.87(19) . . ?
O5 B4 Li1 86.6(2) . . ?
O29 B4 Li1 129.6(3) 2_666 . ?
O15 B5 O21 117.3(3) . . ?
O15 B5 O11 121.4(3) . . ?
O21 B5 O11 121.3(3) . . ?
O15 B5 Li7 42.4(2) . . ?
O21 B5 Li7 79.8(2) . . ?
O11 B5 Li7 151.3(3) . . ?
O22 B6 O14 106.5(2) . . ?
O22 B6 O19 112.2(3) . . ?
O14 B6 O19 102.4(2) . . ?
O22 B6 O23 111.4(3) . 2_666 ?
O14 B6 O23 111.9(2) . 2_666 ?
O19 B6 O23 111.9(3) . 2_666 ?
O22 B6 Li1 111.8(2) . . ?
O14 B6 Li1 54.5(2) . . ?
O19 B6 Li1 49.4(2) . . ?
O23 B6 Li1 136.7(2) 2_666 . ?
O24 B7 O25 123.3(3) 2_656 . ?
O24 B7 O18 121.4(3) 2_656 . ?
O25 B7 O18 115.3(3) . . ?
O23 B8 O21 123.6(3) . . ?
O23 B8 O29 122.0(3) . . ?
O21 B8 O29 114.4(3) . . ?
O20 B9 O24 113.2(3) 2_666 . ?
O20 B9 O13 105.2(2) 2_666 2_666 ?
O24 B9 O13 112.1(2) . 2_666 ?
O20 B9 O26 110.5(2) 2_666 . ?
O24 B9 O26 105.4(2) . . ?
O13 B9 O26 110.7(2) 2_666 . ?
O20 B9 Li2 81.3(2) 2_666 2_666 ?
O24 B9 Li2 155.4(2) . 2_666 ?
O13 B9 Li2 43.35(17) 2_666 2_666 ?
O26 B9 Li2 86.5(2) . 2_666 ?
O30 B10 O25 117.9(3) . . ?
O30 B10 O31 121.0(3) . . ?
O25 B10 O31 121.1(3) . . ?
O30 B11 O8 107.1(3) . 2_666 ?
O30 B11 O4 110.9(3) . 2_665 ?
O8 B11 O4 113.0(3) 2_666 2_665 ?
O30 B11 O2 112.8(2) . 1_655 ?
O8 B11 O2 109.2(3) 2_666 1_655 ?
O4 B11 O2 104.0(2) 2_665 1_655 ?
O30 B11 Li3 153.4(2) . 1_655 ?
O8 B11 Li3 96.0(2) 2_666 1_655 ?
O4 B11 Li3 70.1(2) 2_665 1_655 ?
O2 B11 Li3 45.00(18) 1_655 1_655 ?
O30 B11 Li6 44.22(17) . 2_665 ?
O8 B11 Li6 87.6(2) 2_666 2_665 ?
O4 B11 Li6 83.7(2) 2_665 2_665 ?
O2 B11 Li6 156.1(2) 1_655 2_665 ?
Li3 B11 Li6 152.9(2) 1_655 2_665 ?
O2 B12 O3 123.1(3) 1_655 1_655 ?
O2 B12 O31 121.4(3) 1_655 . ?
O3 B12 O31 115.5(3) 1_655 . ?
O2 B12 Li5 156.3(3) 1_655 2_656 ?
O3 B12 Li5 74.0(2) 1_655 2_656 ?
O31 B12 Li5 44.74(18) . 2_656 ?
O12 P1 O9 115.70(13) . . ?
O12 P1 O4 111.38(13) . . ?
O9 P1 O4 106.07(12) . . ?
O12 P1 O8 111.24(12) . 2_566 ?
O9 P1 O8 106.02(12) . 2_566 ?
O4 P1 O8 105.78(12) . 2_566 ?
O12 P1 Li6 36.55(14) . . ?
O9 P1 Li6 114.49(14) . . ?
O4 P1 Li6 77.70(14) . . ?
O8 P1 Li6 136.70(14) 2_566 . ?
O12 P1 Li1 152.10(16) . 2_566 ?
O9 P1 Li1 38.36(15) . 2_566 ?
O4 P1 Li1 90.46(15) . 2_566 ?
O8 P1 Li1 77.15(14) 2_566 2_566 ?
Li6 P1 Li1 145.93(16) . 2_566 ?
O12 P1 Li4 80.32(15) . . ?
O9 P1 Li4 36.18(14) . . ?
O4 P1 Li4 129.67(14) . . ?
O8 P1 Li4 115.12(15) 2_566 . ?
Li6 P1 Li4 90.85(17) . . ?
Li1 P1 Li4 72.23(17) 2_566 . ?
O7 P2 O32 112.96(14) . 2_656 ?
O7 P2 O10 110.51(14) . . ?
O32 P2 O10 107.56(13) 2_656 . ?
O7 P2 O6 105.78(13) . 2_566 ?
O32 P2 O6 112.10(13) 2_656 2_566 ?
O10 P2 O6 107.85(13) . 2_566 ?
O7 P2 Li5 68.06(16) . . ?
O32 P2 Li5 44.92(15) 2_656 . ?
O10 P2 Li5 123.81(16) . . ?
O6 P2 Li5 127.11(16) 2_566 . ?
O7 P2 Li8 151.87(17) . 2_656 ?
O32 P2 Li8 38.92(16) 2_656 2_656 ?
O10 P2 Li8 85.28(16) . 2_656 ?
O6 P2 Li8 90.28(16) 2_566 2_656 ?
Li5 P2 Li8 83.83(18) . 2_656 ?
O7 P2 Li2 33.40(14) . 2_566 ?
O32 P2 Li2 126.97(15) 2_656 2_566 ?
O10 P2 Li2 121.50(15) . 2_566 ?
O6 P2 Li2 72.37(14) 2_566 2_566 ?
Li5 P2 Li2 88.56(18) . 2_566 ?
Li8 P2 Li2 151.18(17) 2_656 2_566 ?
O16 P3 O28 116.75(13) 2_666 . ?
O16 P3 O22 109.59(12) 2_666 . ?
O28 P3 O22 107.28(12) . . ?
O16 P3 O26 111.16(12) 2_666 . ?
O28 P3 O26 102.72(12) . . ?
O22 P3 O26 108.93(12) . . ?
O16 P3 Li7 127.13(17) 2_666 2_656 ?
O28 P3 Li7 54.55(19) . 2_656 ?
O22 P3 Li7 122.94(18) . 2_656 ?
O26 P3 Li7 48.30(19) . 2_656 ?
O16 P3 Li8 81.35(16) 2_666 . ?
O28 P3 Li8 37.07(15) . . ?
O22 P3 Li8 112.49(15) . . ?
O26 P3 Li8 129.06(14) . . ?
Li7 P3 Li8 84.0(2) 2_656 . ?
O16 P3 Li2 34.90(14) 2_666 2_666 ?
O28 P3 Li2 120.40(14) . 2_666 ?
O22 P3 Li2 129.62(14) . 2_666 ?
O26 P3 Li2 76.92(14) . 2_666 ?
Li7 P3 Li2 98.73(18) 2_656 2_666 ?
Li8 P3 Li2 97.58(17) . 2_666 ?
O27 P4 O17 115.28(13) . 2_666 ?
O27 P4 O20 106.94(12) . . ?
O17 P4 O20 112.24(12) 2_666 . ?
O27 P4 O19 110.61(13) . 2_666 ?
O17 P4 O19 105.62(13) 2_666 2_666 ?
O20 P4 O19 105.78(12) . 2_666 ?
O27 P4 Li3 76.70(15) . 2_665 ?
O17 P4 Li3 38.62(15) 2_666 2_665 ?
O20 P4 Li3 125.85(15) . 2_665 ?
O19 P4 Li3 123.76(15) 2_666 2_665 ?
O27 P4 Li5 150.93(16) . 2_666 ?
O17 P4 Li5 36.52(15) 2_666 2_666 ?
O20 P4 Li5 86.23(15) . 2_666 ?
O19 P4 Li5 89.56(15) 2_666 2_666 ?
Li3 P4 Li5 74.65(17) 2_665 2_666 ?
O27 P4 Li6 29.53(13) . . ?
O17 P4 Li6 123.78(14) 2_666 . ?
O20 P4 Li6 77.93(13) . . ?
O19 P4 Li6 125.20(14) 2_666 . ?
Li3 P4 Li6 89.16(16) 2_665 . ?
Li5 P4 Li6 144.48(16) 2_666 . ?
O27 P4 Li1 113.44(14) . 2_666 ?
O17 P4 Li1 74.99(15) 2_666 2_666 ?
O20 P4 Li1 130.46(14) . 2_666 ?
O19 P4 Li1 33.31(14) 2_666 2_666 ?
Li3 P4 Li1 91.25(17) 2_665 2_666 ?
Li5 P4 Li1 72.19(16) 2_666 2_666 ?
Li6 P4 Li1 140.85(15) . 2_666 ?
B1 O1 B2 120.2(2) . . ?
B1 O1 Li8 116.9(3) . 1_455 ?
B2 O1 Li8 121.8(2) . 1_455 ?
B12 O2 B11 121.8(2) 1_455 1_455 ?
B12 O2 Li3 126.1(3) 1_455 . ?
B11 O2 Li3 104.2(2) 1_455 . ?
B3 O3 B12 129.9(3) . 1_455 ?
B11 O4 P1 134.1(2) 2_665 . ?
B1 O5 B4 136.6(3) 2_566 . ?
B2 O6 P2 135.8(2) 1_565 2_566 ?
P2 O7 Li1 142.1(3) . . ?
P2 O7 Li2 120.7(2) . 2_566 ?
Li1 O7 Li2 87.4(3) . 2_566 ?
P2 O7 Li5 80.08(17) . . ?
Li1 O7 Li5 106.0(3) . . ?
Li2 O7 Li5 124.3(3) 2_566 . ?
B11 O8 P1 123.2(2) 2_666 2_566 ?
P1 O9 Li4 117.1(2) . . ?
P1 O9 Li2 126.8(2) . . ?
Li4 O9 Li2 89.8(3) . . ?
P1 O9 Li1 113.9(2) . 2_566 ?
Li4 O9 Li1 123.0(3) . 2_566 ?
Li2 O9 Li1 79.3(2) . 2_566 ?
B2 O10 P2 134.1(2) . . ?
B5 O11 B1 118.4(3) . . ?
B5 O11 Li4 122.4(3) . . ?
B1 O11 Li4 118.9(3) . . ?
P1 O12 Li6 116.1(2) . . ?
P1 O12 Li3 125.8(2) . . ?
Li6 O12 Li3 102.6(2) . . ?
B3 O13 B9 123.2(2) 1_565 2_666 ?
B3 O13 Li2 129.9(3) 1_565 . ?
B9 O13 Li2 106.2(2) 2_666 . ?
B4 O14 B6 121.1(3) . . ?
B4 O14 Li1 101.3(2) . . ?
B6 O14 Li1 91.4(2) . . ?
B5 O15 B2 120.5(2) . . ?
B5 O15 Li7 110.1(3) . . ?
B2 O15 Li7 111.1(3) . . ?
P3 O16 Li2 119.4(2) 2_666 . ?
P3 O16 Li4 127.8(2) 2_666 . ?
Li2 O16 Li4 90.5(3) . . ?
P4 O17 Li3 112.8(2) 2_666 1_556 ?
P4 O17 Li5 116.6(2) 2_666 . ?
Li3 O17 Li5 129.2(3) 1_556 . ?
B7 O18 B3 119.3(2) . . ?
B7 O18 Li3 115.1(2) . . ?
B3 O18 Li3 125.1(2) . . ?
B6 O19 P4 142.1(2) . 2_666 ?
B6 O19 Li1 96.8(3) . . ?
P4 O19 Li1 121.1(2) 2_666 . ?
B9 O20 P4 130.3(2) 2_666 . ?
B8 O21 B5 131.2(3) . . ?
B6 O22 P3 131.1(2) . . ?
B8 O23 B6 119.8(2) . 2_666 ?
B8 O23 Li4 121.2(3) . . ?
B6 O23 Li4 118.9(2) 2_666 . ?
B7 O24 B9 122.6(2) 2_656 . ?
B7 O24 Li5 125.1(3) 2_656 . ?
B9 O24 Li5 112.2(2) . . ?
B7 O25 B10 132.4(3) . . ?
B9 O26 P3 129.3(2) . . ?
B9 O26 Li7 125.9(3) . 2_656 ?
P3 O26 Li7 96.1(3) . 2_656 ?
P4 O27 Li6 143.8(2) . 2_665 ?
P4 O27 Li6 127.8(2) . . ?
Li6 O27 Li6 85.3(2) 2_665 . ?
P3 O28 Li7 131.3(3) . . ?
P3 O28 Li8 115.5(2) . . ?
Li7 O28 Li8 106.7(3) . . ?
P3 O28 Li7 91.4(2) . 2_656 ?
Li7 O28 Li7 78.3(3) . 2_656 ?
Li8 O28 Li7 130.4(3) . 2_656 ?
B4 O29 B8 118.4(3) 2_666 . ?
B4 O29 Li8 116.9(3) 2_666 . ?
B8 O29 Li8 120.6(3) . . ?
B10 O30 B11 122.5(2) . . ?
B10 O30 Li6 129.7(2) . 2_665 ?
B11 O30 Li6 105.8(2) . 2_665 ?
B10 O31 B12 118.9(3) . . ?
B10 O31 Li5 125.1(3) . 2_656 ?
B12 O31 Li5 106.7(2) . 2_656 ?
P2 O32 Li8 111.4(2) 2_656 . ?
P2 O32 Li5 103.6(2) 2_656 2_656 ?
Li8 O32 Li5 145.0(3) . 2_656 ?
_database_code_depnum_ccdc_archive 'CCDC 1006925'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx
_shelx_title                     
'                            Li2B3P1O8 121206 data    P -1'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            261.03
_exptl_crystal_F_000             800.00
_reflns_d_resolution_high        0.7703

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6965
_cell_length_b                   10.7354
_cell_length_c                   12.8282
_cell_angle_alpha                90.806
_cell_angle_beta                 90.631
_cell_angle_gamma                90.094

_shelx_F_squared_multiplier      1.000
_database_code_depnum_ccdc_archive 'CCDC 1006926'
