# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14k626a
_database_code_depnum_ccdc_archive 'CCDC 1044099'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_14k626a             
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      16.13 Check
RESPONSE: The H atoms attached to the disorded C atoms of one diordered dmpb lignd are not located
;

_vrf_DIFMX01_14k626a             
;
PRPBLEM:The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: This is due to the disorder of some c atoms and the F atoms
;
_vrf_PLAT097_14k626a             
;
PROBLEM:Large Reported Max.  (Positive) Residual Density       1.17 eA-3  
RESPONSE:This is due to the disorder of some c atoms and the F atoms
;

_vrf_PLAT220_14k626a             
;
PROBLRM: Large Non-Solvent  F     Ueq(max)/Ueq(min) Range        8.8 Ratio 
RESPONSE: There are three CF3 groups with each F atom rotationally disordered in three positions.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H48 P6 Na, B C32 H12 F24 '
_chemical_formula_sum            'C50 H60 B F24 Na P6'
_chemical_formula_weight         1336.60

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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           monoclinic
_symmetry_space_group_name_H-M   P21/C
_symmetry_space_group_name_Hall  -P2ybc
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4514(10)
_cell_length_b                   13.2631(10)
_cell_length_c                   26.133(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.826(3)
_cell_angle_gamma                90.00
_cell_volume                     6394.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10771
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2728
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
Jacobson, R.A. (1998). REQAB. Private communication to the 
 Rigaku Corporation, Tokyo, Japan. 
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    'Confocal mirrors, HF VariMax '

_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_type              'Rigaku FR-E+ SuperBright'

_diffrn_measurement_device       'Four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 '
_diffrn_measurement_method       'Profile data from ω-scans'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35720
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12513
_reflns_number_gt                8330
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0924P)²+10.4841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12513
_refine_ls_number_parameters     937
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1947
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001

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
Na1 Na 0.24496(3) 0.77064(5) 0.60697(2) 0.02836(17) Uani 1 1 d . A .
P1 P 0.24122(2) 0.58536(3) 0.674590(17) 0.02870(11) Uani 1 1 d U . .
P2 P 0.39429(2) 0.72401(4) 0.647683(18) 0.03076(12) Uani 1 1 d . . .
P3 P 0.27136(3) 0.65764(4) 0.511308(19) 0.03948(13) Uani 1 1 d U . .
P4 P 0.31821(3) 0.91081(3) 0.537197(19) 0.03491(12) Uani 1 1 d U . .
P5 P 0.09309(3) 0.82918(5) 0.58196(2) 0.05242(17) Uani 1 1 d D . .
P6 P 0.18999(3) 0.90156(4) 0.69143(2) 0.03851(13) Uani 1 1 d D . .
C1 C 0.25204(16) 0.46878(17) 0.63872(10) 0.0690(8) Uani 1 1 d . . .
H1A H 0.2504 0.4113 0.6622 0.103 Uiso 1 1 calc R . .
H1B H 0.2987 0.4696 0.6213 0.103 Uiso 1 1 calc R . .
H1C H 0.2127 0.4627 0.6133 0.103 Uiso 1 1 calc R . .
C2 C 0.17701(10) 0.54364(18) 0.72295(8) 0.0505(5) Uani 1 1 d U . .
H2A H 0.1931 0.4790 0.7373 0.076 Uiso 1 1 calc R . .
H2B H 0.1289 0.5355 0.7071 0.076 Uiso 1 1 calc R . .
H2C H 0.1746 0.5941 0.7503 0.076 Uiso 1 1 calc R . .
C3 C 0.32478(9) 0.58592(17) 0.71379(7) 0.0442(6) Uani 1 1 d D . .
H3A H 0.3205 0.6387 0.7404 0.053 Uiso 1 1 calc R . .
H3B H 0.3292 0.5202 0.7315 0.053 Uiso 1 1 calc R . .
C4 C 0.39431(10) 0.60484(16) 0.68371(8) 0.0473(6) Uani 1 1 d D . .
H4A H 0.4013 0.5484 0.6595 0.057 Uiso 1 1 calc R . .
H4B H 0.4361 0.6049 0.7079 0.057 Uiso 1 1 calc R . .
C5 C 0.48573(10) 0.71990(17) 0.62103(8) 0.0440(6) Uani 1 1 d . . .
H5A H 0.5206 0.7008 0.6479 0.066 Uiso 1 1 calc R . .
H5B H 0.4983 0.7865 0.6076 0.066 Uiso 1 1 calc R . .
H5C H 0.4870 0.6702 0.5933 0.066 Uiso 1 1 calc R . .
C6 C 0.40928(13) 0.8161(2) 0.69880(10) 0.0681(8) Uani 1 1 d . . .
H6A H 0.4574 0.8057 0.7142 0.102 Uiso 1 1 calc R . .
H6B H 0.3723 0.8076 0.7250 0.102 Uiso 1 1 calc R . .
H6C H 0.4062 0.8844 0.6846 0.102 Uiso 1 1 calc R . .
C7 C 0.35112(14) 0.57475(17) 0.51013(9) 0.0630(5) Uani 1 1 d U . .
H7A H 0.3539 0.5418 0.4767 0.095 Uiso 1 1 calc R . .
H7B H 0.3470 0.5234 0.5369 0.095 Uiso 1 1 calc R . .
H7C H 0.3950 0.6148 0.5162 0.095 Uiso 1 1 calc R . .
C8 C 0.20785(17) 0.5844(2) 0.47179(11) 0.0878(10) Uani 1 1 d . . .
H8A H 0.2334 0.5562 0.4425 0.132 Uiso 1 1 calc R . .
H8B H 0.1686 0.6283 0.4595 0.132 Uiso 1 1 calc R . .
H8C H 0.1876 0.5295 0.4922 0.132 Uiso 1 1 calc R . .
C9 C 0.29711(14) 0.75445(15) 0.46517(8) 0.0535(6) Uani 1 1 d DU . .
H9A H 0.3170 0.7212 0.4345 0.064 Uiso 1 1 calc R . .
H9B H 0.2532 0.7921 0.4543 0.064 Uiso 1 1 calc R . .
C10 C 0.35253(12) 0.82812(16) 0.48605(9) 0.0558(6) Uani 1 1 d D . .
H10A H 0.3698 0.8708 0.4576 0.067 Uiso 1 1 calc R . .
H10B H 0.3947 0.7898 0.4996 0.067 Uiso 1 1 calc R . .
C11 C 0.26582(12) 1.00135(15) 0.49943(8) 0.0491(5) Uani 1 1 d U . .
H11A H 0.2987 1.0416 0.4785 0.074 Uiso 1 1 calc R . .
H11B H 0.2391 1.0459 0.5224 0.074 Uiso 1 1 calc R . .
H11C H 0.2315 0.9652 0.4771 0.074 Uiso 1 1 calc R . .
C12 C 0.39939(13) 0.98582(19) 0.55092(13) 0.0871(9) Uani 1 1 d . . .
H12A H 0.4117 1.0256 0.5207 0.131 Uiso 1 1 calc R . .
H12B H 0.4398 0.9408 0.5597 0.131 Uiso 1 1 calc R . .
H12C H 0.3902 1.0312 0.5797 0.131 Uiso 1 1 calc R . .
C13 C 0.04969(18) 0.9179(2) 0.53958(14) 0.1033(11) Uani 1 1 d DU A .
C14A C 0.0349(2) 0.7153(3) 0.55944(16) 0.0815(12) Uani 0.70 1 d PDU A 1
C15A C 0.05491(15) 0.8425(3) 0.64614(11) 0.0489(9) Uani 0.65 1 d PDU A 1
C17A C 0.2153(2) 1.0269(3) 0.71554(18) 0.0657(12) Uani 0.60 1 d PDU A 1
C18A C 0.1771(2) 0.8311(3) 0.75193(14) 0.0668(12) Uani 0.60 1 d PDU A 1
C14B C 0.0305(5) 0.7335(6) 0.6004(4) 0.097(3) Uani 0.30 1 d PDU A 2
C15B C 0.0720(4) 0.9428(5) 0.6251(2) 0.080(2) Uani 0.35 1 d PDU A 2
C17B C 0.2260(3) 1.0312(4) 0.6810(3) 0.0677(18) Uani 0.40 1 d PDU A 2
C18B C 0.2012(5) 0.8915(7) 0.7626(2) 0.090(2) Uani 0.40 1 d PDU A 2
C16 C 0.09212(11) 0.92762(19) 0.67735(10) 0.0656(8) Uani 1 1 d DU A .
B1 B 0.24808(9) 0.25969(13) 0.37130(7) 0.0207(4) Uani 1 1 d . . .
F1 F 0.44128(5) -0.00969(8) 0.30634(4) 0.0406(3) Uani 1 1 d . . .
F2 F 0.45045(6) -0.03660(10) 0.38661(4) 0.0506(3) Uani 1 1 d . . .
F3 F 0.40811(6) -0.15174(8) 0.33664(6) 0.0605(4) Uani 1 1 d . . .
F4 F 0.08269(6) -0.06292(9) 0.34432(6) 0.0654(4) Uani 1 1 d . . .
F5 F 0.14996(6) -0.19171(8) 0.35135(6) 0.0576(4) Uani 1 1 d . . .
F6 F 0.12072(7) -0.10930(11) 0.41756(5) 0.0770(4) Uani 1 1 d . . .
F7 F 0.10389(7) 0.18737(12) 0.53850(5) 0.0822(4) Uani 1 1 d . . .
F8 F 0.11180(7) 0.34154(11) 0.55670(6) 0.0803(4) Uani 1 1 d U . .
F9 F 0.16758(7) 0.23637(14) 0.60226(5) 0.0772(5) Uani 1 1 d . . .
F10 F 0.45270(8) 0.37287(12) 0.50791(6) 0.0297(3) Uani 0.60 1 d PDU B 1
F11 F 0.45818(9) 0.21208(13) 0.51584(7) 0.0408(3) Uani 0.60 1 d PDU B 1
F12 F 0.42154(11) 0.30211(14) 0.57931(7) 0.0481(2) Uani 0.60 1 d PDU B 1
F10A F 0.4134(2) 0.3504(3) 0.57615(13) 0.0155(3) Uani 0.20 1 d PDU B 2
F11A F 0.4484(2) 0.2112(3) 0.54262(17) 0.0325(4) Uani 0.20 1 d PDU B 2
F12A F 0.4618(3) 0.3491(3) 0.50080(17) 0.0361(4) Uani 0.20 1 d PDU B 2
F10B F 0.42597(19) 0.2535(3) 0.57682(12) 0.0132(3) Uani 0.20 1 d PDU B 3
F11B F 0.4631(2) 0.2244(3) 0.50055(15) 0.0276(4) Uani 0.20 1 d PDU B 3
F12B F 0.4471(3) 0.3816(3) 0.52573(18) 0.0395(4) Uani 0.20 1 d PDU B 3
F13 F 0.04264(6) 0.51566(9) 0.42368(4) 0.0492(3) Uani 1 1 d D . .
F14 F -0.03014(6) 0.53052(10) 0.35975(5) 0.0583(4) Uani 1 1 d D . .
F15 F 0.07168(8) 0.60636(9) 0.35981(6) 0.0662(4) Uani 1 1 d DU . .
F16 F -0.02607(10) 0.28155(14) 0.22808(7) 0.0301(3) Uani 0.50 1 d PDU C 1
F17 F 0.04836(11) 0.15771(14) 0.23513(8) 0.0368(3) Uani 0.50 1 d PDU C 1
F18 F 0.07822(12) 0.29078(16) 0.19271(8) 0.0437(3) Uani 0.50 1 d PDU C 1
F16A F -0.0066(2) 0.3042(3) 0.21269(16) 0.0585(4) Uani 0.30 1 d PDU C 2
F17A F 0.02627(19) 0.1590(2) 0.24399(14) 0.0430(3) Uani 0.30 1 d PDU C 2
F18A F 0.09964(18) 0.2418(3) 0.19857(13) 0.0429(3) Uani 0.30 1 d PDU C 2
F16B F -0.0256(2) 0.2455(4) 0.2330(2) 0.0472(4) Uani 0.20 1 d PDU C 3
F17B F 0.0783(3) 0.1787(3) 0.2162(2) 0.0457(4) Uani 0.20 1 d PDU C 3
F18B F 0.0550(2) 0.3299(3) 0.19236(14) 0.0205(3) Uani 0.20 1 d PDU C 3
F19 F 0.46683(7) 0.60176(10) 0.31301(5) 0.0676(4) Uani 1 1 d . . .
F20 F 0.43833(9) 0.55931(11) 0.38817(5) 0.0927(5) Uani 1 1 d . . .
F21 F 0.36236(9) 0.63777(10) 0.34118(8) 0.0935(6) Uani 1 1 d . . .
F22 F 0.32357(11) 0.28627(15) 0.17590(8) 0.0235(3) Uani 0.40 1 d PDU D 1
F23 F 0.42310(15) 0.3648(2) 0.17494(11) 0.0466(3) Uani 0.40 1 d PDU D 1
F24 F 0.39581(17) 0.1937(2) 0.20327(12) 0.0583(3) Uani 0.40 1 d PDU D 1
F22A F 0.45758(15) 0.2669(2) 0.20512(12) 0.0312(3) Uani 0.30 1 d PDU D 2
F23A F 0.34095(15) 0.2476(2) 0.18521(11) 0.0255(3) Uani 0.30 1 d PDU D 2
F24A F 0.39881(15) 0.3910(2) 0.17156(11) 0.0232(3) Uani 0.30 1 d PDU D 2
F22B F 0.44994(18) 0.3232(3) 0.18428(14) 0.0446(3) Uani 0.30 1 d PDU D 3
F23B F 0.3518(3) 0.3015(5) 0.1723(2) 0.1148(4) Uani 0.30 1 d PDU D 3
F24B F 0.42710(19) 0.2209(3) 0.20770(15) 0.0481(3) Uani 0.30 1 d PDU D 3
C19 C 0.25630(8) 0.13727(12) 0.36336(6) 0.0215(4) Uani 1 1 d . . .
C20 C 0.32391(8) 0.09184(11) 0.35657(6) 0.0222(4) Uani 1 1 d . . .
H20 H 0.3655 0.1338 0.3543 0.027 Uiso 1 1 calc R . .
C21 C 0.33291(8) -0.01217(12) 0.35299(6) 0.0241(4) Uani 1 1 d . . .
C22 C 0.27369(8) -0.07666(12) 0.35623(6) 0.0242(4) Uani 1 1 d . . .
H22 H 0.2794 -0.1476 0.3535 0.029 Uiso 1 1 calc R . .
C23 C 0.20586(8) -0.03360(12) 0.36363(6) 0.0247(4) Uani 1 1 d . . .
C24 C 0.19742(8) 0.07058(12) 0.36737(6) 0.0228(4) Uani 1 1 d . . .
H24 H 0.1504 0.0974 0.3728 0.027 Uiso 1 1 calc R . .
C25 C 0.40768(9) -0.05316(13) 0.34555(7) 0.0296(4) Uani 1 1 d . . .
C26 C 0.14028(9) -0.09956(13) 0.36922(7) 0.0335(5) Uani 1 1 d . . .
C27 C 0.26023(8) 0.27483(11) 0.43304(6) 0.0195(4) Uani 1 1 d . . .
C28 C 0.20292(8) 0.26668(11) 0.46744(6) 0.0229(4) Uani 1 1 d . . .
H28 H 0.1549 0.2606 0.4543 0.027 Uiso 1 1 calc R . .
C29 C 0.21397(8) 0.26724(12) 0.52018(6) 0.0247(4) Uani 1 1 d U . .
C30 C 0.28310(9) 0.27614(11) 0.54151(6) 0.0253(4) Uani 1 1 d . . .
H30A H 0.2905 0.2764 0.5776 0.030 Uiso 1 1 calc R . .
C31 C 0.34110(9) 0.28472(11) 0.50832(6) 0.0245(4) Uani 1 1 d . B .
C32 C 0.32950(8) 0.28341(11) 0.45532(6) 0.0218(4) Uani 1 1 d . . .
H32 H 0.3702 0.2885 0.4336 0.026 Uiso 1 1 calc R . .
C33 C 0.15011(10) 0.25712(15) 0.55439(7) 0.0365(4) Uani 1 1 d U . .
C34 C 0.41667(9) 0.29310(12) 0.52877(6) 0.0329(4) Uani 1 1 d DU . .
C35 C 0.17012(8) 0.30224(12) 0.34948(6) 0.0226(4) Uani 1 1 d . . .
C36 C 0.13601(8) 0.38707(12) 0.37020(6) 0.0249(4) Uani 1 1 d . . .
H36 H 0.1559 0.4164 0.4005 0.030 Uiso 1 1 calc R . .
C37 C 0.07375(8) 0.43027(13) 0.34803(6) 0.0276(4) Uani 1 1 d . . .
C38 C 0.04385(9) 0.38937(13) 0.30341(6) 0.0284(4) Uani 1 1 d . . .
H38 H 0.0017 0.4181 0.2880 0.034 Uiso 1 1 calc R . .
C39 C 0.07688(9) 0.30574(13) 0.28194(6) 0.0276(4) Uani 1 1 d U C .
C40 C 0.13858(8) 0.26345(12) 0.30478(6) 0.0241(4) Uani 1 1 d . . .
H40 H 0.1599 0.2061 0.2893 0.029 Uiso 1 1 calc R . .
C41 C 0.03956(9) 0.51984(14) 0.37237(7) 0.0357(4) Uani 1 1 d DU . .
C42 C 0.04640(9) 0.25934(14) 0.23375(7) 0.0376(5) Uani 1 1 d DU . .
C43 C 0.30755(8) 0.32143(12) 0.33705(6) 0.0217(4) Uani 1 1 d . . .
C44 C 0.33685(8) 0.41383(11) 0.35213(6) 0.0233(4) Uani 1 1 d . . .
H44 H 0.3247 0.4405 0.3846 0.028 Uiso 1 1 calc R . .
C45 C 0.38318(9) 0.46809(12) 0.32118(6) 0.0275(4) Uani 1 1 d . . .
C46 C 0.40221(9) 0.43342(13) 0.27301(6) 0.0292(4) Uani 1 1 d . . .
H46 H 0.4344 0.4705 0.2521 0.035 Uiso 1 1 calc R . .
C47 C 0.37241(8) 0.34232(13) 0.25652(6) 0.0284(3) Uani 1 1 d U D .
C48 C 0.32644(8) 0.28785(12) 0.28791(6) 0.0235(4) Uani 1 1 d U . .
H48 H 0.3071 0.2258 0.2758 0.028 Uiso 1 1 calc R . .
C49 C 0.41282(11) 0.56628(15) 0.34066(7) 0.0436(6) Uani 1 1 d . . .
C50 C 0.38999(9) 0.30249(14) 0.20515(7) 0.0385(5) Uani 1 1 d DU . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Na1 P4 2.9460(8) . ?
Na1 P3 2.9611(8) . ?
Na1 P5 2.9714(8) . ?
Na1 P6 2.9965(8) . ?
Na1 P2 3.0037(8) . ?
Na1 P1 3.0281(8) . ?
P1 C1 1.821(2) . ?
P1 C2 1.830(2) . ?
P1 C3 1.8388(18) . ?
P2 C6 1.828(3) . ?
P2 C5 1.8353(19) . ?
P2 C4 1.840(2) . ?
P3 C9 1.829(2) . ?
P3 C8 1.830(3) . ?
P3 C7 1.838(3) . ?
P4 C11 1.823(2) . ?
P4 C12 1.829(3) . ?
P4 C10 1.848(2) . ?
P5 C14B 1.787(8) . ?
P5 C13 1.796(3) . ?
P5 C15A 1.837(3) . ?
P5 C15B 1.925(7) . ?
P5 C14A 1.940(4) . ?
P6 C17A 1.836(4) . ?
P6 C18A 1.855(4) . ?
P6 C17B 1.865(5) . ?
P6 C16 1.870(2) . ?
P6 C18B 1.872(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.535(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.511(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15A C16 1.548(4) . ?
C15B C16 1.423(6) . ?
B1 C27 1.638(2) . ?
B1 C35 1.640(2) . ?
B1 C19 1.644(2) . ?
B1 C43 1.644(2) . ?
F1 C25 1.336(2) . ?
F2 C25 1.341(2) . ?
F3 C25 1.328(2) . ?
F4 C26 1.330(2) . ?
F5 C26 1.321(2) . ?
F6 C26 1.325(2) . ?
F7 C33 1.321(2) . ?
F8 C33 1.326(2) . ?
F9 C33 1.316(2) . ?
F10 C34 1.367(2) . ?
F11 C34 1.365(2) . ?
F12 C34 1.328(2) . ?
F10A C34 1.455(4) . ?
F11A C34 1.284(4) . ?
F12A C34 1.341(5) . ?
F10B C34 1.369(4) . ?
F11B C34 1.458(4) . ?
F12B C34 1.304(5) . ?
F13 C41 1.342(2) . ?
F14 C41 1.331(2) . ?
F15 C41 1.335(2) . ?
F16 C42 1.375(2) . ?
F17 C42 1.349(3) . ?
F18 C42 1.299(3) . ?
F16A C42 1.264(4) . ?
F17A C42 1.408(4) . ?
F18A C42 1.375(4) . ?
F16B C42 1.342(5) . ?
F17B C42 1.307(5) . ?
F18B C42 1.440(4) . ?
F19 C49 1.326(2) . ?
F20 C49 1.325(2) . ?
F21 C49 1.329(3) . ?
F22 C50 1.451(3) . ?
F23 C50 1.302(3) . ?
F24 C50 1.448(3) . ?
F22A C50 1.334(3) . ?
F23A C50 1.267(3) . ?
F24A C50 1.477(3) . ?
F22B C50 1.270(4) . ?
F23B C50 1.104(6) . ?
F24B C50 1.282(4) . ?
C19 C20 1.399(2) . ?
C19 C24 1.406(2) . ?
C20 C21 1.393(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(2) . ?
C21 C25 1.498(2) . ?
C22 C23 1.392(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(2) . ?
C23 C26 1.502(2) . ?
C24 H24 0.9500 . ?
C27 C32 1.401(2) . ?
C27 C28 1.402(2) . ?
C28 C29 1.390(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(2) . ?
C29 C33 1.495(2) . ?
C30 C31 1.392(2) . ?
C30 H30A 0.9500 . ?
C31 C32 1.399(2) . ?
C31 C34 1.490(2) . ?
C32 H32 0.9500 . ?
C35 C40 1.396(2) . ?
C35 C36 1.402(2) . ?
C36 C37 1.402(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(2) . ?
C37 C41 1.492(2) . ?
C38 C39 1.388(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(2) . ?
C39 C42 1.504(2) . ?
C40 H40 0.9500 . ?
C43 C44 1.394(2) . ?
C43 C48 1.408(2) . ?
C44 C45 1.387(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(2) . ?
C45 C49 1.499(3) . ?
C46 C47 1.393(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(2) . ?
C47 C50 1.483(2) . ?
C48 H48 0.9500 . ?

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
P4 Na1 P3 73.40(2) . . ?
P4 Na1 P5 97.96(2) . . ?
P3 Na1 P5 96.46(2) . . ?
P4 Na1 P6 104.68(2) . . ?
P3 Na1 P6 167.59(3) . . ?
P5 Na1 P6 71.49(2) . . ?
P4 Na1 P2 85.55(2) . . ?
P3 Na1 P2 91.93(2) . . ?
P5 Na1 P2 171.53(3) . . ?
P6 Na1 P2 100.19(2) . . ?
P4 Na1 P1 152.60(3) . . ?
P3 Na1 P1 95.01(2) . . ?
P5 Na1 P1 108.12(2) . . ?
P6 Na1 P1 91.70(2) . . ?
P2 Na1 P1 69.800(18) . . ?
C1 P1 C2 100.12(12) . . ?
C1 P1 C3 101.13(11) . . ?
C2 P1 C3 99.35(9) . . ?
C1 P1 Na1 112.65(8) . . ?
C2 P1 Na1 131.96(8) . . ?
C3 P1 Na1 107.21(7) . . ?
C6 P2 C5 99.61(10) . . ?
C6 P2 C4 101.60(11) . . ?
C5 P2 C4 100.10(9) . . ?
C6 P2 Na1 104.45(8) . . ?
C5 P2 Na1 135.66(7) . . ?
C4 P2 Na1 110.58(6) . . ?
C9 P3 C8 99.84(12) . . ?
C9 P3 C7 101.14(11) . . ?
C8 P3 C7 100.35(12) . . ?
C9 P3 Na1 104.40(7) . . ?
C8 P3 Na1 129.29(10) . . ?
C7 P3 Na1 117.29(8) . . ?
C11 P4 C12 100.03(11) . . ?
C11 P4 C10 100.60(10) . . ?
C12 P4 C10 100.16(12) . . ?
C11 P4 Na1 120.42(8) . . ?
C12 P4 Na1 127.12(10) . . ?
C10 P4 Na1 103.78(7) . . ?
C14B P5 C13 110.3(3) . . ?
C14B P5 C15A 64.2(4) . . ?
C13 P5 C15A 109.06(16) . . ?
C14B P5 C15B 105.1(4) . . ?
C13 P5 C15B 75.9(2) . . ?
C15A P5 C15B 46.1(2) . . ?
C14B P5 C14A 34.1(4) . . ?
C13 P5 C14A 94.74(17) . . ?
C15A P5 C14A 97.69(16) . . ?
C15B P5 C14A 132.2(3) . . ?
C14B P5 Na1 111.5(3) . . ?
C13 P5 Na1 135.84(11) . . ?
C15A P5 Na1 101.37(9) . . ?
C15B P5 Na1 105.9(2) . . ?
C14A P5 Na1 112.33(12) . . ?
C17A P6 C18A 101.4(2) . . ?
C17A P6 C17B 29.0(3) . . ?
C18A P6 C17B 129.7(3) . . ?
C17A P6 C16 98.06(15) . . ?
C18A P6 C16 97.21(16) . . ?
C17B P6 C16 98.4(2) . . ?
C17A P6 C18B 72.5(3) . . ?
C18A P6 C18B 29.7(3) . . ?
C17B P6 C18B 100.1(4) . . ?
C16 P6 C18B 107.5(3) . . ?
C17A P6 Na1 133.67(14) . . ?
C18A P6 Na1 112.64(14) . . ?
C17B P6 Na1 107.6(2) . . ?
C16 P6 Na1 107.36(8) . . ?
C18B P6 Na1 131.0(3) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 114.56(13) . . ?
C4 C3 H3A 108.6 . . ?
P1 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
P1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 P2 114.11(14) . . ?
C3 C4 H4A 108.7 . . ?
P2 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
P2 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P3 113.38(15) . . ?
C10 C9 H9A 108.9 . . ?
P3 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
P3 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 P4 114.07(16) . . ?
C9 C10 H10A 108.7 . . ?
P4 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
P4 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C15A P5 112.2(2) . . ?
C16 C15B P5 113.6(4) . . ?
C15B C16 C15A 59.3(3) . . ?
C15B C16 P6 116.9(3) . . ?
C15A C16 P6 112.87(18) . . ?
C27 B1 C35 114.03(12) . . ?
C27 B1 C19 103.52(12) . . ?
C35 B1 C19 112.22(12) . . ?
C27 B1 C43 113.09(12) . . ?
C35 B1 C43 103.19(12) . . ?
C19 B1 C43 111.08(12) . . ?
C20 C19 C24 115.46(14) . . ?
C20 C19 B1 121.70(13) . . ?
C24 C19 B1 122.61(13) . . ?
C21 C20 C19 122.85(14) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C22 C21 C20 120.69(14) . . ?
C22 C21 C25 120.69(14) . . ?
C20 C21 C25 118.62(14) . . ?
C21 C22 C23 117.70(14) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 H22 121.2 . . ?
C22 C23 C24 121.21(14) . . ?
C22 C23 C26 120.12(14) . . ?
C24 C23 C26 118.65(14) . . ?
C23 C24 C19 122.07(14) . . ?
C23 C24 H24 119.0 . . ?
C19 C24 H24 119.0 . . ?
F3 C25 F1 106.64(14) . . ?
F3 C25 F2 107.26(14) . . ?
F1 C25 F2 105.59(13) . . ?
F3 C25 C21 112.82(14) . . ?
F1 C25 C21 112.40(14) . . ?
F2 C25 C21 111.67(14) . . ?
F5 C26 F6 106.67(15) . . ?
F5 C26 F4 106.03(15) . . ?
F6 C26 F4 105.99(15) . . ?
F5 C26 C23 113.02(15) . . ?
F6 C26 C23 112.36(14) . . ?
F4 C26 C23 112.25(14) . . ?
C32 C27 C28 115.58(14) . . ?
C32 C27 B1 122.02(13) . . ?
C28 C27 B1 121.89(13) . . ?
C29 C28 C27 122.27(14) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C30 C29 C28 121.25(15) . . ?
C30 C29 C33 119.63(14) . . ?
C28 C29 C33 119.12(14) . . ?
C29 C30 C31 117.80(14) . . ?
C29 C30 H30A 121.1 . . ?
C31 C30 H30A 121.1 . . ?
C30 C31 C32 120.54(14) . . ?
C30 C31 C34 120.43(14) . . ?
C32 C31 C34 119.01(14) . . ?
C31 C32 C27 122.54(14) . . ?
C31 C32 H32 118.7 . . ?
C27 C32 H32 118.7 . . ?
F9 C33 F7 107.48(16) . . ?
F9 C33 F8 104.88(16) . . ?
F7 C33 F8 105.28(15) . . ?
F9 C33 C29 113.74(15) . . ?
F7 C33 C29 112.68(15) . . ?
F8 C33 C29 112.12(16) . . ?
F11A C34 F12B 125.7(3) . . ?
F11A C34 F12 76.8(2) . . ?
F12B C34 F12 87.5(2) . . ?
F11A C34 F12A 109.8(3) . . ?
F12B C34 F12A 36.6(3) . . ?
F12 C34 F12A 117.3(2) . . ?
F11A C34 F11 31.6(2) . . ?
F12B C34 F11 116.7(3) . . ?
F12 C34 F11 106.68(16) . . ?
F12A C34 F11 86.9(2) . . ?
F11A C34 F10 123.0(2) . . ?
F12B C34 F10 21.1(2) . . ?
F12 C34 F10 107.49(15) . . ?
F12A C34 F10 17.1(2) . . ?
F11 C34 F10 103.45(15) . . ?
F11A C34 F10B 50.7(2) . . ?
F12B C34 F10B 110.6(3) . . ?
F12 C34 F10B 27.98(16) . . ?
F12A C34 F10B 129.9(3) . . ?
F11 C34 F10B 82.05(19) . . ?
F10 C34 F10B 127.4(2) . . ?
F11A C34 F10A 103.1(3) . . ?
F12B C34 F10A 66.7(3) . . ?
F12 C34 F10A 27.08(16) . . ?
F12A C34 F10A 102.0(3) . . ?
F11 C34 F10A 130.7(2) . . ?
F10 C34 F10A 87.78(18) . . ?
F10B C34 F10A 55.0(2) . . ?
F11A C34 F11B 49.1(3) . . ?
F12B C34 F11B 106.0(3) . . ?
F12 C34 F11B 121.8(2) . . ?
F12A C34 F11B 72.3(3) . . ?
F11 C34 F11B 17.62(18) . . ?
F10 C34 F11B 89.4(2) . . ?
F10B C34 F11B 99.0(2) . . ?
F10A C34 F11B 142.1(3) . . ?
F11A C34 C31 117.3(2) . . ?
F12B C34 C31 116.5(3) . . ?
F12 C34 C31 114.39(16) . . ?
F12A C34 C31 115.6(2) . . ?
F11 C34 C31 112.21(14) . . ?
F10 C34 C31 111.88(14) . . ?
F10B C34 C31 113.9(2) . . ?
F10A C34 C31 107.10(19) . . ?
F11B C34 C31 109.0(2) . . ?
C40 C35 C36 115.79(14) . . ?
C40 C35 B1 121.14(13) . . ?
C36 C35 B1 122.57(13) . . ?
C37 C36 C35 122.57(15) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C38 C37 C36 119.95(15) . . ?
C38 C37 C41 120.16(15) . . ?
C36 C37 C41 119.89(15) . . ?
C39 C38 C37 118.61(15) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 120.57(15) . . ?
C38 C39 C42 120.30(14) . . ?
C40 C39 C42 119.13(15) . . ?
C39 C40 C35 122.52(15) . . ?
C39 C40 H40 118.7 . . ?
C35 C40 H40 118.7 . . ?
F14 C41 F15 106.17(15) . . ?
F14 C41 F13 106.19(14) . . ?
F15 C41 F13 105.58(15) . . ?
F14 C41 C37 113.09(15) . . ?
F15 C41 C37 112.83(15) . . ?
F13 C41 C37 112.39(14) . . ?
F16A C42 F18 81.1(2) . . ?
F16A C42 F17B 125.6(3) . . ?
F18 C42 F17B 76.2(3) . . ?
F16A C42 F16B 45.4(3) . . ?
F18 C42 F16B 119.5(3) . . ?
F17B C42 F16B 109.5(3) . . ?
F16A C42 F17 120.2(2) . . ?
F18 C42 F17 109.31(18) . . ?
F17B C42 F17 34.9(2) . . ?
F16B C42 F17 83.7(3) . . ?
F16A C42 F18A 110.2(3) . . ?
F18 C42 F18A 33.52(17) . . ?
F17B C42 F18A 45.4(3) . . ?
F16B C42 F18A 133.2(3) . . ?
F17 C42 F18A 80.20(19) . . ?
F16A C42 F16 26.8(2) . . ?
F18 C42 F16 107.02(17) . . ?
F17B C42 F16 125.4(3) . . ?
F16B C42 F16 21.0(2) . . ?
F17 C42 F16 104.05(16) . . ?
F18A C42 F16 131.9(2) . . ?
F16A C42 F17A 108.8(3) . . ?
F18 C42 F17A 125.7(2) . . ?
F17B C42 F17A 54.2(3) . . ?
F16B C42 F17A 67.0(3) . . ?
F17 C42 F17A 19.56(17) . . ?
F18A C42 F17A 99.2(2) . . ?
F16 C42 F17A 87.95(19) . . ?
F16A C42 F18B 57.3(2) . . ?
F18 C42 F18B 27.81(18) . . ?
F17B C42 F18B 102.3(3) . . ?
F16B C42 F18B 101.5(3) . . ?
F17 C42 F18B 131.7(2) . . ?
F18A C42 F18B 61.3(2) . . ?
F16 C42 F18B 84.11(19) . . ?
F17A C42 F18B 142.0(2) . . ?
F16A C42 C39 116.7(2) . . ?
F18 C42 C39 113.08(16) . . ?
F17B C42 C39 117.6(3) . . ?
F16B C42 C39 115.2(3) . . ?
F17 C42 C39 112.14(16) . . ?
F18A C42 C39 111.53(19) . . ?
F16 C42 C39 110.73(15) . . ?
F17A C42 C39 108.91(19) . . ?
F18B C42 C39 108.6(2) . . ?
C44 C43 C48 115.85(14) . . ?
C44 C43 B1 122.89(13) . . ?
C48 C43 B1 120.99(13) . . ?
C45 C44 C43 122.08(15) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C44 C45 C46 121.50(15) . . ?
C44 C45 C49 118.54(15) . . ?
C46 C45 C49 119.96(15) . . ?
C45 C46 C47 117.60(15) . . ?
C45 C46 H46 121.2 . . ?
C47 C46 H46 121.2 . . ?
C48 C47 C46 120.62(15) . . ?
C48 C47 C50 119.48(15) . . ?
C46 C47 C50 119.91(15) . . ?
C47 C48 C43 122.33(15) . . ?
C47 C48 H48 118.8 . . ?
C43 C48 H48 118.8 . . ?
F20 C49 F19 106.01(17) . . ?
F20 C49 F21 106.24(18) . . ?
F19 C49 F21 106.54(16) . . ?
F20 C49 C45 112.38(16) . . ?
F19 C49 C45 113.38(16) . . ?
F21 C49 C45 111.79(17) . . ?
F23B C50 F23A 39.5(3) . . ?
F23B C50 F22B 102.6(4) . . ?
F23A C50 F22B 124.6(3) . . ?
F23B C50 F24B 111.4(4) . . ?
F23A C50 F24B 85.1(2) . . ?
F22B C50 F24B 74.7(2) . . ?
F23B C50 F23 80.5(3) . . ?
F23A C50 F23 117.0(2) . . ?
F22B C50 F23 35.2(2) . . ?
F24B C50 F23 108.2(2) . . ?
F23B C50 F22A 125.6(4) . . ?
F23A C50 F22A 117.3(2) . . ?
F22B C50 F22A 41.9(2) . . ?
F24B C50 F22A 37.1(2) . . ?
F23 C50 F22A 77.1(2) . . ?
F23B C50 F24 90.5(4) . . ?
F23A C50 F24 57.78(19) . . ?
F22B C50 F24 97.8(2) . . ?
F24B C50 F24 28.4(2) . . ?
F23 C50 F24 125.2(2) . . ?
F22A C50 F24 64.99(19) . . ?
F23B C50 F22 20.4(3) . . ?
F23A C50 F22 26.57(15) . . ?
F22B C50 F22 122.7(2) . . ?
F24B C50 F22 110.4(2) . . ?
F23 C50 F22 100.07(18) . . ?
F22A C50 F22 136.9(2) . . ?
F24 C50 F22 84.08(18) . . ?
F23B C50 F24A 67.7(3) . . ?
F23A C50 F24A 107.2(2) . . ?
F22B C50 F24A 57.9(2) . . ?
F24B C50 F24A 129.7(2) . . ?
F23 C50 F24A 22.69(16) . . ?
F22A C50 F24A 99.8(2) . . ?
F24 C50 F24A 139.8(2) . . ?
F22 C50 F24A 84.50(16) . . ?
F23B C50 C47 124.3(3) . . ?
F23A C50 C47 114.37(19) . . ?
F22B C50 C47 121.0(2) . . ?
F24B C50 C47 112.2(2) . . ?
F23 C50 C47 115.69(19) . . ?
F22A C50 C47 110.09(19) . . ?
F24 C50 C47 113.77(19) . . ?
F22 C50 C47 109.61(15) . . ?
F24A C50 C47 106.40(17) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.078
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14r911a
_database_code_depnum_ccdc_archive 'CCDC 1044100'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMX01_14r911a             
;
PROBLEM: he maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: The distance between the max positive residual 
denstity and the nearst C atom is  far than average C-F 
bond length. Also the temperature factors of F atoms nearby 
are normal. 
;
_vrf_PLAT097_145911a             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      1.25 eA-3 
RESPONSE: The distance between the max positive residual denstity and the 
nearst C atom is far than average C-F bond length. Also the temperature 
factors of F atoms nearby are normal.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Na P6 C30 H48, C32 H12 B1 F24'
_chemical_formula_sum            'C62 H60 B F24 Na P6'
_chemical_formula_weight         1480.72

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   12.5084(10)
_cell_length_b                   16.4798(10)
_cell_length_c                   17.5637(10)
_cell_angle_alpha                79.047(4)
_cell_angle_beta                 78.403(4)
_cell_angle_gamma                81.625(4)
_cell_volume                     3460.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10011
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7651
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
Jacobson, R.A. (1998). REQAB. Private communication to the 
 Rigaku Corporation, Tokyo, Japan. 
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    'Confocal mirrors, HF VariMax '

_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_type              'Rigaku FR-E+ SuperBright'

_diffrn_measurement_device       'Four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 '
_diffrn_measurement_method       'Profile data from ω-scans'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31294
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13561
_reflns_number_gt                11050
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0796P)²+2.1072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13561
_refine_ls_number_parameters     886
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Na1 Na -0.08817(8) 0.30246(6) 0.28282(6) 0.0275(2) Uani 1 1 d . . .
P1 P 0.05813(6) 0.37339(5) 0.35644(4) 0.03427(18) Uani 1 1 d . . .
P2 P 0.10709(6) 0.37502(4) 0.16812(4) 0.02895(17) Uani 1 1 d . . .
P3 P -0.18313(6) 0.15210(5) 0.38423(4) 0.02981(17) Uani 1 1 d . . .
P4 P 0.00464(5) 0.14113(4) 0.22812(4) 0.02308(15) Uani 1 1 d . . .
P5 P -0.26456(6) 0.32352(4) 0.18526(5) 0.03232(18) Uani 1 1 d . . .
P6 P -0.20428(5) 0.47804(4) 0.25538(4) 0.02385(15) Uani 1 1 d . . .
C1 C 0.0115(5) 0.4109(3) 0.4502(2) 0.0847(15) Uani 1 1 d . . .
H1A H -0.0194 0.3663 0.4901 0.127 Uiso 1 1 calc R . .
H1B H -0.0449 0.4584 0.4439 0.127 Uiso 1 1 calc R . .
H1C H 0.0738 0.4281 0.4668 0.127 Uiso 1 1 calc R . .
C2 C 0.1882(4) 0.3165(4) 0.3755(3) 0.101(2) Uani 1 1 d . . .
H2A H 0.2271 0.2940 0.3283 0.152 Uiso 1 1 calc R . .
H2B H 0.1747 0.2706 0.4196 0.152 Uiso 1 1 calc R . .
H2C H 0.2330 0.3540 0.3888 0.152 Uiso 1 1 calc R . .
C3 C 0.1018(2) 0.46686(17) 0.28879(17) 0.0287(6) Uani 1 1 d . . .
C4 C 0.1094(2) 0.5399(2) 0.3160(2) 0.0456(8) Uani 1 1 d . . .
H4A H 0.0939 0.5406 0.3711 0.055 Uiso 1 1 calc R . .
C5 C 0.1389(3) 0.6109(2) 0.2650(3) 0.0584(11) Uani 1 1 d . . .
H5A H 0.1425 0.6599 0.2850 0.070 Uiso 1 1 calc R . .
C6 C 0.1630(3) 0.6108(2) 0.1851(3) 0.0543(10) Uani 1 1 d . . .
H6A H 0.1838 0.6596 0.1499 0.065 Uiso 1 1 calc R . .
C7 C 0.1569(2) 0.53940(19) 0.1562(2) 0.0402(7) Uani 1 1 d . . .
H7A H 0.1747 0.5395 0.1010 0.048 Uiso 1 1 calc R . .
C8 C 0.12520(19) 0.46711(16) 0.20663(17) 0.0262(5) Uani 1 1 d . . .
C9 C 0.1026(3) 0.4151(2) 0.0646(2) 0.0539(9) Uani 1 1 d . . .
H9A H 0.0395 0.4576 0.0605 0.081 Uiso 1 1 calc R . .
H9B H 0.0953 0.3695 0.0380 0.081 Uiso 1 1 calc R . .
H9C H 0.1704 0.4397 0.0396 0.081 Uiso 1 1 calc R . .
C10 C 0.2460(3) 0.3199(2) 0.1573(2) 0.0530(9) Uani 1 1 d . . .
H10A H 0.2505 0.2757 0.1263 0.080 Uiso 1 1 calc R . .
H10B H 0.2630 0.2956 0.2096 0.080 Uiso 1 1 calc R . .
H10C H 0.2990 0.3591 0.1304 0.080 Uiso 1 1 calc R . .
C11 C -0.3178(3) 0.1554(3) 0.4482(3) 0.0686(12) Uani 1 1 d . . .
H11A H -0.3353 0.0986 0.4697 0.103 Uiso 1 1 calc R . .
H11B H -0.3736 0.1846 0.4176 0.103 Uiso 1 1 calc R . .
H11C H -0.3168 0.1849 0.4915 0.103 Uiso 1 1 calc R . .
C12 C -0.1033(5) 0.0829(3) 0.4507(3) 0.095(2) Uani 1 1 d . . .
H12A H -0.1398 0.0326 0.4724 0.143 Uiso 1 1 calc R . .
H12B H -0.0972 0.1111 0.4937 0.143 Uiso 1 1 calc R . .
H12C H -0.0298 0.0676 0.4218 0.143 Uiso 1 1 calc R . .
C13 C -0.1950(2) 0.08579(15) 0.31379(15) 0.0241(5) Uani 1 1 d . . .
C14 C -0.2858(2) 0.04153(17) 0.32357(18) 0.0324(6) Uani 1 1 d . . .
H14A H -0.3385 0.0405 0.3708 0.039 Uiso 1 1 calc R . .
C15 C -0.3006(2) -0.00055(17) 0.2664(2) 0.0363(7) Uani 1 1 d . . .
H15A H -0.3637 -0.0291 0.2743 0.044 Uiso 1 1 calc R . .
C16 C -0.2242(2) -0.00148(17) 0.19779(19) 0.0351(6) Uani 1 1 d . . .
H16A H -0.2349 -0.0299 0.1581 0.042 Uiso 1 1 calc R . .
C17 C -0.1314(2) 0.03956(16) 0.18734(16) 0.0274(5) Uani 1 1 d . . .
H17A H -0.0779 0.0379 0.1407 0.033 Uiso 1 1 calc R . .
C18 C -0.11527(19) 0.08335(14) 0.24436(15) 0.0213(5) Uani 1 1 d . . .
C19 C 0.1111(3) 0.0599(2) 0.2567(3) 0.0700(14) Uani 1 1 d . . .
H19A H 0.1127 0.0129 0.2295 0.105 Uiso 1 1 calc R . .
H19B H 0.0953 0.0413 0.3138 0.105 Uiso 1 1 calc R . .
H19C H 0.1825 0.0818 0.2421 0.105 Uiso 1 1 calc R . .
C20 C 0.0459(4) 0.1585(3) 0.1220(2) 0.0729(14) Uani 1 1 d . . .
H20A H 0.1052 0.1945 0.1069 0.109 Uiso 1 1 calc R . .
H20B H -0.0169 0.1853 0.0975 0.109 Uiso 1 1 calc R . .
H20C H 0.0719 0.1051 0.1040 0.109 Uiso 1 1 calc R . .
C21 C -0.2373(3) 0.3611(2) 0.0785(2) 0.0492(8) Uani 1 1 d . . .
H21A H -0.1888 0.3187 0.0520 0.074 Uiso 1 1 calc R . .
H21B H -0.2018 0.4124 0.0680 0.074 Uiso 1 1 calc R . .
H21C H -0.3067 0.3724 0.0586 0.074 Uiso 1 1 calc R . .
C22 C -0.3402(3) 0.23589(18) 0.1862(2) 0.0444(8) Uani 1 1 d . . .
H22A H -0.3779 0.2175 0.2400 0.067 Uiso 1 1 calc R . .
H22B H -0.2888 0.1899 0.1678 0.067 Uiso 1 1 calc R . .
H22C H -0.3944 0.2534 0.1514 0.067 Uiso 1 1 calc R . .
C23 C -0.3737(2) 0.40242(16) 0.22095(16) 0.0268(5) Uani 1 1 d . . .
C24 C -0.4840(2) 0.39669(18) 0.2194(2) 0.0372(7) Uani 1 1 d . . .
H24A H -0.5019 0.3522 0.1986 0.045 Uiso 1 1 calc R . .
C25 C -0.5675(2) 0.45463(19) 0.2475(2) 0.0407(7) Uani 1 1 d . . .
H25A H -0.6418 0.4495 0.2463 0.049 Uiso 1 1 calc R . .
C26 C -0.5419(2) 0.51984(19) 0.27712(19) 0.0388(7) Uani 1 1 d . . .
H26A H -0.5987 0.5597 0.2963 0.047 Uiso 1 1 calc R . .
C27 C -0.4340(2) 0.52727(18) 0.27892(17) 0.0325(6) Uani 1 1 d . . .
H27A H -0.4175 0.5726 0.2992 0.039 Uiso 1 1 calc R . .
C28 C -0.3481(2) 0.46920(15) 0.25130(15) 0.0239(5) Uani 1 1 d . . .
C29 C -0.2140(3) 0.56264(19) 0.31151(18) 0.0389(7) Uani 1 1 d . . .
H29A H -0.1401 0.5725 0.3155 0.058 Uiso 1 1 calc R . .
H29B H -0.2562 0.5473 0.3645 0.058 Uiso 1 1 calc R . .
H29C H -0.2510 0.6134 0.2846 0.058 Uiso 1 1 calc R . .
C30 C -0.1583(2) 0.5366(2) 0.15769(17) 0.0383(7) Uani 1 1 d . . .
H30A H -0.1506 0.5007 0.1179 0.057 Uiso 1 1 calc R . .
H30B H -0.0873 0.5560 0.1562 0.057 Uiso 1 1 calc R . .
H30C H -0.2125 0.5846 0.1466 0.057 Uiso 1 1 calc R . .
B1 B 0.3916(2) -0.17496(16) 0.24627(15) 0.0176(5) Uani 1 1 d . . .
C31 C 0.41056(18) -0.07765(14) 0.24020(14) 0.0187(5) Uani 1 1 d . . .
C32 C 0.4381(2) -0.02719(15) 0.16658(15) 0.0223(5) Uani 1 1 d . . .
H32A H 0.4516 -0.0516 0.1202 0.027 Uiso 1 1 calc R . .
C33 C 0.4462(2) 0.05740(15) 0.15941(16) 0.0257(5) Uani 1 1 d . . .
C34 C 0.4281(2) 0.09561(15) 0.22586(16) 0.0261(5) Uani 1 1 d . . .
H34A H 0.4346 0.1531 0.2212 0.031 Uiso 1 1 calc R . .
C35 C 0.4003(2) 0.04720(16) 0.29884(16) 0.0251(5) Uani 1 1 d . . .
C36 C 0.39093(19) -0.03737(15) 0.30594(15) 0.0219(5) Uani 1 1 d . . .
H36A H 0.3706 -0.0686 0.3569 0.026 Uiso 1 1 calc R . .
C37 C 0.4768(3) 0.10652(18) 0.07899(18) 0.0383(7) Uani 1 1 d . . .
C38 C 0.3793(2) 0.08585(18) 0.37233(19) 0.0366(7) Uani 1 1 d . . .
C39 C 0.41568(18) -0.23094(14) 0.33009(13) 0.0185(5) Uani 1 1 d . . .
C40 C 0.5066(2) -0.21990(16) 0.36120(15) 0.0232(5) Uani 1 1 d . . .
H40A H 0.5495 -0.1761 0.3356 0.028 Uiso 1 1 calc R . .
C41 C 0.5360(2) -0.27093(17) 0.42825(16) 0.0296(6) Uani 1 1 d . . .
C42 C 0.4762(2) -0.33525(17) 0.46771(16) 0.0314(6) Uani 1 1 d . . .
H42A H 0.4961 -0.3699 0.5136 0.038 Uiso 1 1 calc R . .
C43 C 0.3866(2) -0.34765(16) 0.43830(15) 0.0279(6) Uani 1 1 d . . .
C44 C 0.3569(2) -0.29680(15) 0.37094(14) 0.0222(5) Uani 1 1 d . . .
H44A H 0.2948 -0.3072 0.3523 0.027 Uiso 1 1 calc R . .
C45 C 0.6329(3) -0.2563(2) 0.4596(2) 0.0427(7) Uani 1 1 d U . .
C46 C 0.3177(3) -0.4139(2) 0.48325(19) 0.0409(7) Uani 1 1 d . . .
C47 C 0.48032(18) -0.21903(14) 0.17966(13) 0.0176(4) Uani 1 1 d . . .
C48 C 0.58868(19) -0.19992(15) 0.16042(14) 0.0199(5) Uani 1 1 d . . .
H48A H 0.6085 -0.1579 0.1835 0.024 Uiso 1 1 calc R . .
C49 C 0.66860(19) -0.24012(16) 0.10864(14) 0.0218(5) Uani 1 1 d . . .
C50 C 0.64340(19) -0.30076(15) 0.07264(14) 0.0221(5) Uani 1 1 d . . .
H50A H 0.6975 -0.3272 0.0362 0.027 Uiso 1 1 calc R . .
C51 C 0.53636(19) -0.32206(14) 0.09131(14) 0.0197(5) Uani 1 1 d . . .
C52 C 0.45708(18) -0.28245(14) 0.14417(14) 0.0186(5) Uani 1 1 d . . .
H52A H 0.3850 -0.2989 0.1566 0.022 Uiso 1 1 calc R . .
C53 C 0.7826(2) -0.21466(18) 0.09216(16) 0.0289(6) Uani 1 1 d . . .
C54 C 0.5096(2) -0.38748(16) 0.05161(15) 0.0252(5) Uani 1 1 d . . .
C55 C 0.26472(19) -0.17017(14) 0.23285(14) 0.0185(5) Uani 1 1 d . . .
C56 C 0.17466(19) -0.17101(14) 0.29467(15) 0.0207(5) Uani 1 1 d . . .
H56A H 0.1874 -0.1779 0.3472 0.025 Uiso 1 1 calc R . .
C57 C 0.0668(2) -0.16206(15) 0.28179(16) 0.0246(5) Uani 1 1 d . . .
C58 C 0.0440(2) -0.14965(16) 0.20635(16) 0.0261(5) Uani 1 1 d . . .
H58A H -0.0294 -0.1444 0.1976 0.031 Uiso 1 1 calc R . .
C59 C 0.1322(2) -0.14514(15) 0.14347(16) 0.0249(5) Uani 1 1 d . A .
C60 C 0.23994(19) -0.15563(15) 0.15670(15) 0.0212(5) Uani 1 1 d . . .
H60A H 0.2984 -0.1528 0.1127 0.025 Uiso 1 1 calc R . .
C61 C -0.0250(2) -0.16667(19) 0.35126(18) 0.0352(6) Uani 1 1 d . . .
C62 C 0.1116(2) -0.12996(19) 0.06070(18) 0.0374(6) Uani 1 1 d DU . .
F1 F 0.4190(3) 0.09454(17) 0.02843(14) 0.0942(11) Uani 1 1 d . . .
F2 F 0.4685(2) 0.18745(12) 0.07846(13) 0.0659(7) Uani 1 1 d . . .
F3 F 0.5796(2) 0.08507(19) 0.04596(16) 0.1014(11) Uani 1 1 d . . .
F4 F 0.4124(2) 0.16107(13) 0.35895(14) 0.0712(7) Uani 1 1 d . . .
F5 F 0.27413(17) 0.09295(17) 0.40502(14) 0.0712(7) Uani 1 1 d . . .
F6 F 0.43202(19) 0.04116(13) 0.42813(12) 0.0567(5) Uani 1 1 d . . .
F7 F 0.72183(18) -0.2998(2) 0.4343(2) 0.0982(11) Uani 1 1 d U . .
F8 F 0.65028(19) -0.17816(15) 0.44850(16) 0.0690(7) Uani 1 1 d . . .
F9 F 0.6150(2) -0.2758(2) 0.53993(14) 0.0876(9) Uani 1 1 d . . .
F10 F 0.25098(17) -0.43531(13) 0.44174(12) 0.0539(5) Uani 1 1 d . . .
F11 F 0.25270(19) -0.38990(15) 0.54772(12) 0.0630(6) Uani 1 1 d . . .
F12 F 0.37671(19) -0.48363(14) 0.50915(17) 0.0804(8) Uani 1 1 d . . .
F13 F 0.85449(13) -0.26155(11) 0.04665(11) 0.0423(4) Uani 1 1 d . . .
F14 F 0.82251(14) -0.22000(14) 0.15859(11) 0.0514(5) Uani 1 1 d . . .
F15 F 0.78616(13) -0.13584(11) 0.05586(11) 0.0409(4) Uani 1 1 d . . .
F16 F 0.41183(14) -0.41403(11) 0.08274(10) 0.0397(4) Uani 1 1 d . . .
F17 F 0.50754(16) -0.36003(11) -0.02512(10) 0.0420(4) Uani 1 1 d . . .
F18 F 0.58400(14) -0.45469(10) 0.05403(12) 0.0440(4) Uani 1 1 d . . .
F19 F -0.12216(16) -0.1599(2) 0.33242(14) 0.0895(9) Uani 1 1 d U . .
F20 F -0.0150(2) -0.23504(16) 0.40093(16) 0.0925(11) Uani 1 1 d . . .
F21 F -0.0318(2) -0.10505(19) 0.39085(17) 0.0961(10) Uani 1 1 d . . .
F22 F 0.0088(2) -0.1048(3) 0.0544(2) 0.0590(9) Uani 0.80 1 d PDU A 1
F23 F 0.1618(3) -0.0625(3) 0.01772(18) 0.0833(11) Uani 0.80 1 d PDU A 1
F24 F 0.1530(4) -0.1880(3) 0.0218(2) 0.1068(15) Uani 0.80 1 d PDU A 1
F22A F 0.0379(10) -0.0722(7) 0.0432(7) 0.045(3) Uani 0.20 1 d PDU A 2
F23A F 0.1937(6) -0.1250(7) 0.0064(4) 0.0285(17) Uani 0.20 1 d PDU A 2
F24A F 0.0723(7) -0.2054(5) 0.0502(5) 0.0286(17) Uani 0.20 1 d PDU A 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Na1 P1 2.9216(12) . ?
Na1 P4 2.9937(12) . ?
Na1 P5 2.9992(12) . ?
Na1 P3 3.0087(12) . ?
Na1 P6 3.0400(12) . ?
Na1 P2 3.0677(12) . ?
P1 C2 1.815(4) . ?
P1 C1 1.824(4) . ?
P1 C3 1.836(3) . ?
P2 C9 1.822(3) . ?
P2 C10 1.831(3) . ?
P2 C8 1.834(3) . ?
P3 C12 1.814(4) . ?
P3 C11 1.827(4) . ?
P3 C13 1.839(3) . ?
P4 C20 1.810(4) . ?
P4 C19 1.819(3) . ?
P4 C18 1.838(2) . ?
P5 C22 1.834(3) . ?
P5 C21 1.839(4) . ?
P5 C23 1.843(3) . ?
P6 C30 1.828(3) . ?
P6 C29 1.832(3) . ?
P6 C28 1.842(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.399(4) . ?
C3 C8 1.413(4) . ?
C4 C5 1.380(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.374(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.399(4) . ?
C7 H7A 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.402(4) . ?
C13 C18 1.415(4) . ?
C14 C15 1.378(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.401(4) . ?
C17 H17A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.402(4) . ?
C23 C28 1.412(4) . ?
C24 C25 1.388(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.380(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.405(4) . ?
C27 H27A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 C31 1.635(3) . ?
B1 C55 1.640(3) . ?
B1 C39 1.640(3) . ?
B1 C47 1.641(3) . ?
C31 C36 1.402(3) . ?
C31 C32 1.406(3) . ?
C32 C33 1.393(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.393(4) . ?
C33 C37 1.495(4) . ?
C34 C35 1.383(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.395(3) . ?
C35 C38 1.506(4) . ?
C36 H36A 0.9500 . ?
C37 F1 1.310(4) . ?
C37 F2 1.321(3) . ?
C37 F3 1.327(4) . ?
C38 F5 1.323(4) . ?
C38 F4 1.328(3) . ?
C38 F6 1.335(4) . ?
C39 C44 1.399(3) . ?
C39 C40 1.405(3) . ?
C40 C41 1.392(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.381(4) . ?
C41 C45 1.495(4) . ?
C42 C43 1.380(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.396(3) . ?
C43 C46 1.494(4) . ?
C44 H44A 0.9500 . ?
C45 F7 1.280(4) . ?
C45 F8 1.309(4) . ?
C45 F9 1.366(4) . ?
C46 F12 1.327(4) . ?
C46 F10 1.335(4) . ?
C46 F11 1.344(4) . ?
C47 C48 1.397(3) . ?
C47 C52 1.405(3) . ?
C48 C49 1.391(3) . ?
C48 H48A 0.9500 . ?
C49 C50 1.382(4) . ?
C49 C53 1.502(3) . ?
C50 C51 1.393(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.394(3) . ?
C51 C54 1.499(3) . ?
C52 H52A 0.9500 . ?
C53 F15 1.337(3) . ?
C53 F13 1.337(3) . ?
C53 F14 1.342(3) . ?
C54 F16 1.335(3) . ?
C54 F18 1.339(3) . ?
C54 F17 1.342(3) . ?
C55 C56 1.398(3) . ?
C55 C60 1.402(3) . ?
C56 C57 1.395(3) . ?
C56 H56A 0.9500 . ?
C57 C58 1.382(4) . ?
C57 C61 1.497(4) . ?
C58 C59 1.394(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.394(3) . ?
C59 C62 1.495(4) . ?
C60 H60A 0.9500 . ?
C61 F20 1.294(4) . ?
C61 F19 1.306(4) . ?
C61 F21 1.320(4) . ?
C62 F23A 1.254(7) . ?
C62 F22A 1.264(9) . ?
C62 F24 1.269(4) . ?
C62 F22 1.312(4) . ?
C62 F23 1.376(4) . ?
C62 F24A 1.458(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Na1 P4 114.70(4) . . ?
P1 Na1 P5 150.54(4) . . ?
P4 Na1 P5 90.62(3) . . ?
P1 Na1 P3 113.44(4) . . ?
P4 Na1 P3 65.49(3) . . ?
P5 Na1 P3 90.07(3) . . ?
P1 Na1 P6 85.65(3) . . ?
P4 Na1 P6 151.28(4) . . ?
P5 Na1 P6 65.57(3) . . ?
P3 Na1 P6 126.80(4) . . ?
P1 Na1 P2 65.36(3) . . ?
P4 Na1 P2 85.59(3) . . ?
P5 Na1 P2 104.17(4) . . ?
P3 Na1 P2 148.05(4) . . ?
P6 Na1 P2 85.11(3) . . ?
C2 P1 C1 98.8(3) . . ?
C2 P1 C3 102.23(19) . . ?
C1 P1 C3 102.79(19) . . ?
C2 P1 Na1 121.0(2) . . ?
C1 P1 Na1 121.95(18) . . ?
C3 P1 Na1 107.20(9) . . ?
C9 P2 C10 99.01(17) . . ?
C9 P2 C8 103.18(16) . . ?
C10 P2 C8 102.05(15) . . ?
C9 P2 Na1 122.50(14) . . ?
C10 P2 Na1 122.61(14) . . ?
C8 P2 Na1 104.39(9) . . ?
C12 P3 C11 99.5(3) . . ?
C12 P3 C13 102.78(17) . . ?
C11 P3 C13 103.64(16) . . ?
C12 P3 Na1 119.6(2) . . ?
C11 P3 Na1 124.10(16) . . ?
C13 P3 Na1 104.43(9) . . ?
C20 P4 C19 100.9(3) . . ?
C20 P4 C18 103.36(15) . . ?
C19 P4 C18 102.25(13) . . ?
C20 P4 Na1 109.76(18) . . ?
C19 P4 Na1 133.25(17) . . ?
C18 P4 Na1 103.90(8) . . ?
C22 P5 C21 99.08(17) . . ?
C22 P5 C23 102.97(14) . . ?
C21 P5 C23 102.36(14) . . ?
C22 P5 Na1 120.17(10) . . ?
C21 P5 Na1 121.52(12) . . ?
C23 P5 Na1 108.05(9) . . ?
C30 P6 C29 97.44(15) . . ?
C30 P6 C28 101.48(12) . . ?
C29 P6 C28 104.03(13) . . ?
C30 P6 Na1 113.75(11) . . ?
C29 P6 Na1 129.31(11) . . ?
C28 P6 Na1 107.32(8) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 118.2(3) . . ?
C4 C3 P1 121.8(2) . . ?
C8 C3 P1 119.95(19) . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 119.7(3) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
C7 C8 C3 118.9(3) . . ?
C7 C8 P2 121.4(2) . . ?
C3 C8 P2 119.60(19) . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P3 C11 H11A 109.5 . . ?
P3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P3 C12 H12A 109.5 . . ?
P3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.0(2) . . ?
C14 C13 P3 121.9(2) . . ?
C18 C13 P3 119.92(18) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14A 119.1 . . ?
C13 C14 H14A 119.1 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C17 C18 C13 119.3(2) . . ?
C17 C18 P4 120.89(19) . . ?
C13 C18 P4 119.78(18) . . ?
P4 C19 H19A 109.5 . . ?
P4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P4 C20 H20A 109.5 . . ?
P4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P5 C21 H21A 109.5 . . ?
P5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P5 C22 H22A 109.5 . . ?
P5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.7(2) . . ?
C24 C23 P5 120.6(2) . . ?
C28 C23 P5 120.64(19) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 121.3(3) . . ?
C26 C27 H27A 119.3 . . ?
C28 C27 H27A 119.3 . . ?
C27 C28 C23 118.7(2) . . ?
C27 C28 P6 121.3(2) . . ?
C23 C28 P6 119.93(18) . . ?
P6 C29 H29A 109.5 . . ?
P6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P6 C30 H30A 109.5 . . ?
P6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 B1 C55 103.86(18) . . ?
C31 B1 C39 111.79(19) . . ?
C55 B1 C39 114.17(19) . . ?
C31 B1 C47 111.06(18) . . ?
C55 B1 C47 112.42(19) . . ?
C39 B1 C47 103.76(18) . . ?
C36 C31 C32 115.8(2) . . ?
C36 C31 B1 123.0(2) . . ?
C32 C31 B1 120.9(2) . . ?
C33 C32 C31 122.1(2) . . ?
C33 C32 H32A 118.9 . . ?
C31 C32 H32A 118.9 . . ?
C32 C33 C34 120.8(2) . . ?
C32 C33 C37 118.8(2) . . ?
C34 C33 C37 120.4(2) . . ?
C35 C34 C33 117.9(2) . . ?
C35 C34 H34A 121.0 . . ?
C33 C34 H34A 121.0 . . ?
C34 C35 C36 121.2(2) . . ?
C34 C35 C38 119.9(2) . . ?
C36 C35 C38 118.9(2) . . ?
C35 C36 C31 122.0(2) . . ?
C35 C36 H36A 119.0 . . ?
C31 C36 H36A 119.0 . . ?
F1 C37 F2 107.6(3) . . ?
F1 C37 F3 103.6(3) . . ?
F2 C37 F3 105.9(3) . . ?
F1 C37 C33 113.3(2) . . ?
F2 C37 C33 113.4(3) . . ?
F3 C37 C33 112.3(2) . . ?
F5 C38 F4 107.4(3) . . ?
F5 C38 F6 105.8(3) . . ?
F4 C38 F6 105.8(3) . . ?
F5 C38 C35 112.5(2) . . ?
F4 C38 C35 112.5(3) . . ?
F6 C38 C35 112.5(2) . . ?
C44 C39 C40 115.5(2) . . ?
C44 C39 B1 124.0(2) . . ?
C40 C39 B1 120.2(2) . . ?
C41 C40 C39 122.2(2) . . ?
C41 C40 H40A 118.9 . . ?
C39 C40 H40A 118.9 . . ?
C42 C41 C40 121.1(2) . . ?
C42 C41 C45 118.6(3) . . ?
C40 C41 C45 120.3(3) . . ?
C43 C42 C41 117.9(2) . . ?
C43 C42 H42A 121.1 . . ?
C41 C42 H42A 121.1 . . ?
C42 C43 C44 121.3(2) . . ?
C42 C43 C46 118.2(2) . . ?
C44 C43 C46 120.5(3) . . ?
C43 C44 C39 122.0(2) . . ?
C43 C44 H44A 119.0 . . ?
C39 C44 H44A 119.0 . . ?
F7 C45 F8 109.3(3) . . ?
F7 C45 F9 106.8(3) . . ?
F8 C45 F9 101.7(3) . . ?
F7 C45 C41 113.5(3) . . ?
F8 C45 C41 114.2(3) . . ?
F9 C45 C41 110.5(3) . . ?
F12 C46 F10 106.3(3) . . ?
F12 C46 F11 105.6(3) . . ?
F10 C46 F11 106.0(3) . . ?
F12 C46 C43 113.1(3) . . ?
F10 C46 C43 113.6(2) . . ?
F11 C46 C43 111.7(3) . . ?
C48 C47 C52 115.8(2) . . ?
C48 C47 B1 120.4(2) . . ?
C52 C47 B1 123.6(2) . . ?
C49 C48 C47 122.4(2) . . ?
C49 C48 H48A 118.8 . . ?
C47 C48 H48A 118.8 . . ?
C50 C49 C48 121.0(2) . . ?
C50 C49 C53 121.1(2) . . ?
C48 C49 C53 118.0(2) . . ?
C49 C50 C51 118.1(2) . . ?
C49 C50 H50A 121.0 . . ?
C51 C50 H50A 121.0 . . ?
C50 C51 C52 120.7(2) . . ?
C50 C51 C54 117.7(2) . . ?
C52 C51 C54 121.6(2) . . ?
C51 C52 C47 122.1(2) . . ?
C51 C52 H52A 118.9 . . ?
C47 C52 H52A 118.9 . . ?
F15 C53 F13 106.8(2) . . ?
F15 C53 F14 106.1(2) . . ?
F13 C53 F14 106.5(2) . . ?
F15 C53 C49 112.2(2) . . ?
F13 C53 C49 112.9(2) . . ?
F14 C53 C49 111.9(2) . . ?
F16 C54 F18 106.9(2) . . ?
F16 C54 F17 106.1(2) . . ?
F18 C54 F17 105.5(2) . . ?
F16 C54 C51 113.4(2) . . ?
F18 C54 C51 112.4(2) . . ?
F17 C54 C51 112.0(2) . . ?
C56 C55 C60 115.9(2) . . ?
C56 C55 B1 122.9(2) . . ?
C60 C55 B1 120.8(2) . . ?
C57 C56 C55 122.2(2) . . ?
C57 C56 H56A 118.9 . . ?
C55 C56 H56A 118.9 . . ?
C58 C57 C56 121.0(2) . . ?
C58 C57 C61 120.0(2) . . ?
C56 C57 C61 119.0(2) . . ?
C57 C58 C59 117.9(2) . . ?
C57 C58 H58A 121.0 . . ?
C59 C58 H58A 121.0 . . ?
C60 C59 C58 120.8(2) . . ?
C60 C59 C62 119.3(2) . . ?
C58 C59 C62 119.9(2) . . ?
C59 C60 C55 122.1(2) . . ?
C59 C60 H60A 119.0 . . ?
C55 C60 H60A 119.0 . . ?
F20 C61 F19 107.1(3) . . ?
F20 C61 F21 106.8(3) . . ?
F19 C61 F21 103.7(3) . . ?
F20 C61 C57 112.7(2) . . ?
F19 C61 C57 113.7(3) . . ?
F21 C61 C57 112.1(2) . . ?
F23A C62 F22A 108.7(8) . . ?
F23A C62 F24 56.0(5) . . ?
F22A C62 F24 126.4(6) . . ?
F23A C62 F22 126.8(4) . . ?
F22A C62 F22 30.1(6) . . ?
F24 C62 F22 112.7(4) . . ?
F23A C62 F23 48.7(5) . . ?
F22A C62 F23 71.6(7) . . ?
F24 C62 F23 103.2(4) . . ?
F22 C62 F23 100.7(3) . . ?
F23A C62 F24A 100.8(6) . . ?
F22A C62 F24A 104.8(7) . . ?
F24 C62 F24A 46.3(4) . . ?
F22 C62 F24A 77.5(4) . . ?
F23 C62 F24A 140.8(4) . . ?
F23A C62 C59 117.3(4) . . ?
F22A C62 C59 117.0(6) . . ?
F24 C62 C59 114.6(3) . . ?
F22 C62 C59 113.9(3) . . ?
F23 C62 C59 110.1(3) . . ?
F24A C62 C59 106.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_605b
_database_code_depnum_ccdc_archive 'CCDC 1044101'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Li C30 H48 P6, C16 Al F36 O4'
_chemical_formula_sum            'C46 H48 Al F36 Li O4 P6'
_chemical_formula_weight         1568.58

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.092(2)
_cell_length_b                   27.737(5)
_cell_length_c                   15.405(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6449.1(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12371
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      27.6

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3144
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
Jacobson, R.A. (1998). REQAB. Private communication to the 
 Rigaku Corporation, Tokyo, Japan. 
;
_exptl_special_details           ?



_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    'Confocal mirrors, HF VariMax '

_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_type              'Rigaku FR-E+ SuperBright'

_diffrn_measurement_device       'Four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 '
_diffrn_measurement_method       'Profile data from ω-scans'

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38663
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12559
_reflns_number_gt                8127
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0713P)²+21.5304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.89(17)
_refine_ls_number_reflns         12559
_refine_ls_number_parameters     859
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.1012
_refine_ls_wR_factor_ref         0.2363
_refine_ls_wR_factor_gt          0.2096
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.004

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 0.4226(3) 0.62715(19) 0.7968(5) 0.051(2) Uani 1 1 d . . .
P3 P 0.26896(6) 0.64450(3) 0.72347(8) 0.0473(3) Uani 1 1 d . . .
P4 P 0.34670(6) 0.70391(3) 0.88679(9) 0.0600(4) Uani 1 1 d . . .
P1 P 0.47018(6) 0.55956(3) 0.68666(7) 0.0403(2) Uani 1 1 d U . .
P5 P 0.34951(5) 0.57181(3) 0.92360(6) 0.0372(2) Uani 1 1 d U . .
P2 P 0.51669(6) 0.67180(3) 0.67763(9) 0.0537(3) Uani 1 1 d . . .
P6 P 0.54531(5) 0.61817(3) 0.91379(7) 0.0414(3) Uani 1 1 d . . .
C1 C 0.4900(3) 0.73563(14) 0.6571(3) 0.0726(16) Uani 1 1 d . . .
H1A H 0.4273 0.7386 0.6415 0.109 Uiso 1 1 calc R . .
H1B H 0.5268 0.7477 0.6094 0.109 Uiso 1 1 calc R . .
H1C H 0.5018 0.7545 0.7096 0.109 Uiso 1 1 calc R . .
C2 C 0.6368(2) 0.67684(16) 0.6592(4) 0.0770(17) Uani 1 1 d . . .
H2A H 0.6476 0.6919 0.6026 0.115 Uiso 1 1 calc R . .
H2B H 0.6635 0.6446 0.6601 0.115 Uiso 1 1 calc R . .
H2C H 0.6633 0.6967 0.7049 0.115 Uiso 1 1 calc R . .
C3 C 0.4779(2) 0.64110(13) 0.5786(3) 0.0534(12) Uani 1 1 d . . .
C4 C 0.4651(3) 0.66474(14) 0.4980(3) 0.0598(12) Uani 1 1 d . . .
H4A H 0.4824 0.6975 0.4928 0.072 Uiso 1 1 calc R . .
C5 C 0.4293(3) 0.64264(19) 0.4287(3) 0.0794(16) Uani 1 1 d . . .
H5A H 0.4179 0.6603 0.3771 0.095 Uiso 1 1 calc R . .
C6 C 0.4091(3) 0.59411(16) 0.4331(3) 0.0603(12) Uani 1 1 d U . .
H6A H 0.3862 0.5778 0.3838 0.072 Uiso 1 1 calc R . .
C7 C 0.4227(2) 0.56982(15) 0.5093(2) 0.0513(11) Uani 1 1 d . . .
H7A H 0.4072 0.5367 0.5123 0.062 Uiso 1 1 calc R . .
C8 C 0.4575(2) 0.59134(13) 0.5810(3) 0.0507(7) Uani 1 1 d U . .
C9 C 0.4208(3) 0.49987(12) 0.6634(3) 0.0531(12) Uani 1 1 d . . .
H9A H 0.4157 0.4815 0.7174 0.080 Uiso 1 1 calc R . .
H9B H 0.4587 0.4823 0.6225 0.080 Uiso 1 1 calc R . .
H9C H 0.3619 0.5042 0.6378 0.080 Uiso 1 1 calc R . .
C10 C 0.5874(2) 0.54123(13) 0.6853(3) 0.0525(11) Uani 1 1 d . . .
H10A H 0.6247 0.5689 0.7004 0.079 Uiso 1 1 calc R . .
H10B H 0.6031 0.5297 0.6271 0.079 Uiso 1 1 calc R . .
H10C H 0.5968 0.5153 0.7275 0.079 Uiso 1 1 calc R . .
C11 C 0.2381(3) 0.68763(15) 0.6356(3) 0.0729(16) Uani 1 1 d . . .
H11A H 0.1734 0.6890 0.6304 0.109 Uiso 1 1 calc R . .
H11B H 0.2637 0.6768 0.5805 0.109 Uiso 1 1 calc R . .
H11C H 0.2609 0.7197 0.6499 0.109 Uiso 1 1 calc R . .
C12 C 0.2200(2) 0.58919(13) 0.6804(3) 0.0557(12) Uani 1 1 d . . .
H12A H 0.1609 0.5962 0.6573 0.084 Uiso 1 1 calc R . .
H12B H 0.2152 0.5652 0.7269 0.084 Uiso 1 1 calc R . .
H12C H 0.2576 0.5765 0.6338 0.084 Uiso 1 1 calc R . .
C13 C 0.1949(2) 0.66189(11) 0.8127(3) 0.0475(11) Uani 1 1 d . . .
C14 C 0.1045(2) 0.64825(12) 0.8143(2) 0.0430(7) Uani 1 1 d U . .
H14A H 0.0803 0.6314 0.7661 0.052 Uiso 1 1 calc R . .
C15 C 0.0512(2) 0.65870(12) 0.8835(3) 0.0504(7) Uani 1 1 d U . .
H15A H -0.0091 0.6488 0.8836 0.060 Uiso 1 1 calc R . .
C16 C 0.0844(3) 0.68296(13) 0.9511(3) 0.0598(14) Uani 1 1 d . . .
H16A H 0.0470 0.6903 0.9989 0.072 Uiso 1 1 calc R . .
C17 C 0.1719(2) 0.69762(12) 0.9530(3) 0.0565(13) Uani 1 1 d . . .
H17A H 0.1940 0.7151 1.0014 0.068 Uiso 1 1 calc R . .
C18 C 0.2269(2) 0.68668(11) 0.8843(3) 0.0529(12) Uani 1 1 d . . .
C19 C 0.3419(2) 0.76479(13) 0.8333(4) 0.0711(16) Uani 1 1 d . . .
H19A H 0.4022 0.7758 0.8205 0.107 Uiso 1 1 calc R . .
H19B H 0.3130 0.7878 0.8724 0.107 Uiso 1 1 calc R . .
H19C H 0.3081 0.7624 0.7792 0.107 Uiso 1 1 calc R . .
C20 C 0.3650(3) 0.72023(15) 0.9991(4) 0.0809(16) Uani 1 1 d . . .
H20A H 0.3480 0.6932 1.0366 0.121 Uiso 1 1 calc R . .
H20B H 0.3291 0.7486 1.0135 0.121 Uiso 1 1 calc R . .
H20C H 0.4278 0.7277 1.0079 0.121 Uiso 1 1 calc R . .
C21 C 0.2350(2) 0.56108(13) 0.9575(3) 0.0475(11) Uani 1 1 d . . .
H21A H 0.2073 0.5918 0.9736 0.071 Uiso 1 1 calc R . .
H21B H 0.2344 0.5392 1.0075 0.071 Uiso 1 1 calc R . .
H21C H 0.2019 0.5465 0.9094 0.071 Uiso 1 1 calc R . .
C22 C 0.3872(2) 0.50836(12) 0.9144(2) 0.0424(10) Uani 1 1 d . . .
H22A H 0.3513 0.4916 0.8709 0.064 Uiso 1 1 calc R . .
H22B H 0.3807 0.4923 0.9706 0.064 Uiso 1 1 calc R . .
H22C H 0.4496 0.5077 0.8967 0.064 Uiso 1 1 calc R . .
C23 C 0.4049(2) 0.59087(11) 1.0256(2) 0.0369(6) Uani 1 1 d U . .
C24 C 0.3629(2) 0.58822(14) 1.1035(3) 0.0483(7) Uani 1 1 d U . .
H24A H 0.3047 0.5752 1.1065 0.058 Uiso 1 1 calc R . .
C25 C 0.4041(2) 0.60432(13) 1.1793(3) 0.0541(8) Uani 1 1 d U . .
H25A H 0.3746 0.6020 1.2336 0.065 Uiso 1 1 calc R . .
C26 C 0.4887(3) 0.62382(13) 1.1744(3) 0.0549(8) Uani 1 1 d U . .
H26A H 0.5171 0.6347 1.2258 0.066 Uiso 1 1 calc R . .
C27 C 0.5311(2) 0.62749(12) 1.0971(3) 0.0487(8) Uani 1 1 d U . .
H27A H 0.5887 0.6413 1.0950 0.058 Uiso 1 1 calc R . .
C28 C 0.4921(2) 0.61161(11) 1.0216(3) 0.0413(10) Uani 1 1 d . . .
C29 C 0.6125(3) 0.67341(14) 0.9285(3) 0.0675(13) Uani 1 1 d . . .
H29A H 0.6427 0.6813 0.8739 0.101 Uiso 1 1 calc R . .
H29B H 0.6567 0.6680 0.9741 0.101 Uiso 1 1 calc R . .
H29C H 0.5738 0.7002 0.9452 0.101 Uiso 1 1 calc R . .
C30 C 0.6319(2) 0.57176(15) 0.9194(3) 0.0637(13) Uani 1 1 d . . .
H30A H 0.6595 0.5723 0.9769 0.096 Uiso 1 1 calc R . .
H30B H 0.6770 0.5782 0.8750 0.096 Uiso 1 1 calc R . .
H30C H 0.6055 0.5400 0.9091 0.096 Uiso 1 1 calc R . .
Al1 Al 1.00414(6) 0.38449(3) 0.82562(9) 0.0410(2) Uani 1 1 d U . .
O1 O 0.95716(15) 0.32964(8) 0.7997(2) 0.0555(8) Uani 1 1 d U . .
O2 O 0.92534(13) 0.42834(8) 0.81166(17) 0.0429(7) Uani 1 1 d . . .
O3 O 1.03933(16) 0.38639(8) 0.93172(19) 0.0558(5) Uani 1 1 d U . .
O4 O 1.09639(14) 0.39298(8) 0.76087(18) 0.0492(8) Uani 1 1 d . . .
F1 F 0.85522(17) 0.21629(8) 0.7749(3) 0.1324(13) Uani 1 1 d . . .
F2 F 0.99122(16) 0.23787(8) 0.7879(2) 0.1153(9) Uani 1 1 d U . .
F3 F 0.92029(19) 0.25627(9) 0.6693(2) 0.1087(7) Uani 1 1 d U . .
F4 F 0.85231(16) 0.33408(10) 0.9368(2) 0.0928(7) Uani 1 1 d U . .
F5 F 0.76898(16) 0.27556(10) 0.8934(2) 0.1148(10) Uani 1 1 d U . .
F6 F 0.90345(17) 0.26139(9) 0.9350(2) 0.1153(10) Uani 1 1 d . . .
F7 F 0.74883(15) 0.29045(8) 0.7187(2) 0.1044(10) Uani 1 1 d . . .
F8 F 0.76884(13) 0.35792(8) 0.78785(19) 0.0725(6) Uani 1 1 d U . .
F9 F 0.84059(15) 0.34301(8) 0.67247(18) 0.0735(6) Uani 1 1 d U . .
F10 F 0.80729(15) 0.53486(7) 0.7645(2) 0.0832(10) Uani 1 1 d . . .
F11 F 0.83961(17) 0.47297(9) 0.68611(19) 0.0813(9) Uani 1 1 d . . .
F12 F 0.74795(14) 0.46540(9) 0.7866(2) 0.0825(9) Uani 1 1 d U . .
F13 F 1.04957(13) 0.49320(8) 0.8489(2) 0.0822(9) Uani 1 1 d . . .
F14 F 0.95841(17) 0.55276(8) 0.8572(3) 0.1072(12) Uani 1 1 d . . .
F15 F 0.99044(18) 0.51897(10) 0.7333(3) 0.1178(8) Uani 1 1 d U . .
F16 F 0.81152(17) 0.51505(11) 0.9376(2) 0.1104(11) Uani 1 1 d . . .
F17 F 0.81517(18) 0.43696(12) 0.9418(2) 0.1007(11) Uani 1 1 d . . .
F18 F 0.9299(2) 0.47893(12) 0.97901(19) 0.1219(8) Uani 1 1 d U . .
F19 F 1.1125(2) 0.37262(15) 1.1500(2) 0.1340(15) Uani 1 1 d . . .
F20 F 1.0020(3) 0.41259(11) 1.0979(3) 0.1311(10) Uani 1 1 d U . .
F21 F 0.99987(18) 0.33907(11) 1.0905(2) 0.1045(9) Uani 1 1 d U . .
F22 F 1.2120(2) 0.33570(15) 0.9207(3) 0.1465(10) Uani 1 1 d U . .
F23 F 1.18751(19) 0.30938(10) 1.0440(2) 0.1110(11) Uani 1 1 d . . .
F24 F 1.08920(19) 0.29597(9) 0.9561(3) 0.1547(10) Uani 1 1 d U . .
F25 F 1.1358(3) 0.45820(12) 1.0366(3) 0.1304(9) Uani 1 1 d U . .
F26 F 1.19447(16) 0.43312(11) 0.9245(2) 0.1060(7) Uani 1 1 d U . .
F27 F 1.24330(17) 0.40473(10) 1.0434(2) 0.0898(7) Uani 1 1 d U . .
F28 F 1.28366(16) 0.38637(14) 0.7372(2) 0.1177(7) Uani 1 1 d U . .
F29 F 1.25991(18) 0.42353(13) 0.6128(2) 0.1368(10) Uani 1 1 d U . .
F30 F 1.21675(15) 0.45614(9) 0.73327(17) 0.0728(6) Uani 1 1 d U . .
F31 F 1.1032(2) 0.39530(13) 0.5344(2) 0.1167(10) Uani 1 1 d U . .
F32 F 1.0873(3) 0.45915(13) 0.6182(3) 0.1429(15) Uani 1 1 d U . .
F33 F 0.99428(17) 0.39772(11) 0.6229(2) 0.0898(11) Uani 1 1 d . . .
F34 F 1.07861(18) 0.31328(10) 0.6333(2) 0.1214(8) Uani 1 1 d U . .
F35 F 1.17595(18) 0.30925(9) 0.7377(3) 0.1174(12) Uani 1 1 d . . .
F36 F 1.21837(19) 0.32696(12) 0.6103(2) 0.1331(12) Uani 1 1 d . . .
C31 C 0.8854(2) 0.30121(12) 0.7973(3) 0.0599(3) Uani 1 1 d U . .
C32 C 0.9124(3) 0.25235(14) 0.7585(4) 0.0891(3) Uani 1 1 d U . .
C33 C 0.8537(3) 0.29297(16) 0.8921(3) 0.0813(3) Uani 1 1 d U . .
C34 C 0.8091(2) 0.32288(13) 0.7449(3) 0.0635(4) Uani 1 1 d U . .
C35 C 0.8993(2) 0.47456(12) 0.8299(3) 0.0530(6) Uani 1 1 d U . .
C36 C 0.8610(3) 0.47579(17) 0.9223(3) 0.0798(9) Uani 1 1 d U . .
C37 C 0.8244(2) 0.48797(14) 0.7646(3) 0.0652(7) Uani 1 1 d U . .
C38 C 0.9749(2) 0.50962(13) 0.8242(4) 0.0829(9) Uani 1 1 d U . .
C39 C 1.1032(2) 0.37653(14) 0.9914(3) 0.0649(3) Uani 1 1 d U . .
C40 C 1.0543(4) 0.37627(16) 1.0850(3) 0.0826(4) Uani 1 1 d U . .
C41 C 1.1736(3) 0.41544(16) 0.9961(4) 0.0809(3) Uani 1 1 d U . .
C42 C 1.1443(3) 0.32551(16) 0.9787(3) 0.0755(5) Uani 1 1 d U . .
C43 C 1.1347(3) 0.38784(15) 0.6853(3) 0.0601(3) Uani 1 1 d U . .
C44 C 1.1548(3) 0.33129(16) 0.6712(4) 0.0880(9) Uani 1 1 d U . .
C45 C 1.2274(3) 0.41463(17) 0.6930(3) 0.0786(3) Uani 1 1 d U . .
C46 C 1.0771(3) 0.4072(2) 0.6157(4) 0.0911(5) Uani 1 1 d U . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 P6 2.597(7) . ?
Li1 P3 2.623(6) . ?
Li1 P1 2.629(7) . ?
Li1 P2 2.631(7) . ?
Li1 P5 2.718(7) . ?
Li1 P4 2.787(6) . ?
P3 C12 1.828(4) . ?
P3 C13 1.836(4) . ?
P3 C11 1.865(5) . ?
P4 C20 1.809(5) . ?
P4 C18 1.870(3) . ?
P4 C19 1.880(4) . ?
P1 C10 1.841(3) . ?
P1 C9 1.851(4) . ?
P1 C8 1.860(4) . ?
P5 C21 1.830(3) . ?
P5 C22 1.855(3) . ?
P5 C23 1.857(4) . ?
P2 C2 1.841(4) . ?
P2 C1 1.843(4) . ?
P2 C3 1.843(4) . ?
P6 C30 1.837(4) . ?
P6 C29 1.852(4) . ?
P6 C28 1.854(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.415(5) . ?
C3 C4 1.416(6) . ?
C4 C5 1.344(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.370(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.361(6) . ?
C7 H7A 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.387(6) . ?
C13 C14 1.417(5) . ?
C14 C15 1.366(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.337(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.380(6) . ?
C17 H17A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.360(5) . ?
C23 C28 1.438(4) . ?
C24 C25 1.396(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.357(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.375(5) . ?
C27 H27A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Al1 O2 1.715(2) . ?
Al1 O3 1.720(3) . ?
Al1 O1 1.725(2) . ?
Al1 O4 1.729(3) . ?
O1 C31 1.340(4) . ?
O2 C35 1.370(4) . ?
O3 C39 1.360(5) . ?
O4 C43 1.308(5) . ?
F1 C32 1.345(5) . ?
F2 C32 1.335(5) . ?
F3 C32 1.384(7) . ?
F4 C33 1.332(6) . ?
F5 C33 1.366(5) . ?
F6 C33 1.330(5) . ?
F7 C34 1.341(4) . ?
F8 C34 1.323(5) . ?
F9 C34 1.336(5) . ?
F10 C37 1.326(4) . ?
F11 C37 1.299(6) . ?
F12 C37 1.356(5) . ?
F13 C38 1.274(5) . ?
F14 C38 1.323(5) . ?
F15 C38 1.444(7) . ?
F16 C36 1.342(5) . ?
F17 C36 1.315(6) . ?
F18 C36 1.360(6) . ?
F19 C40 1.337(6) . ?
F20 C40 1.295(6) . ?
F21 C40 1.321(6) . ?
F22 C42 1.387(6) . ?
F23 C42 1.279(6) . ?
F24 C42 1.218(5) . ?
F25 C41 1.456(6) . ?
F26 C41 1.248(6) . ?
F27 C41 1.314(5) . ?
F28 C45 1.341(6) . ?
F29 C45 1.352(6) . ?
F30 C45 1.318(5) . ?
F31 C46 1.354(7) . ?
F32 C46 1.451(7) . ?
F33 C46 1.282(6) . ?
F34 C44 1.382(5) . ?
F35 C44 1.235(6) . ?
F36 C44 1.347(6) . ?
C31 C34 1.530(5) . ?
C31 C32 1.536(6) . ?
C31 C33 1.553(7) . ?
C35 C38 1.501(5) . ?
C35 C36 1.537(7) . ?
C35 C37 1.558(6) . ?
C39 C41 1.516(6) . ?
C39 C42 1.557(6) . ?
C39 C40 1.620(7) . ?
C43 C46 1.482(7) . ?
C43 C45 1.589(6) . ?
C43 C44 1.612(6) . ?

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
P6 Li1 P3 161.3(3) . . ?
P6 Li1 P1 100.63(18) . . ?
P3 Li1 P1 95.4(2) . . ?
P6 Li1 P2 98.29(18) . . ?
P3 Li1 P2 95.2(2) . . ?
P1 Li1 P2 74.8(2) . . ?
P6 Li1 P5 74.7(2) . . ?
P3 Li1 P5 93.13(17) . . ?
P1 Li1 P5 99.91(18) . . ?
P2 Li1 P5 170.5(2) . . ?
P6 Li1 P4 91.2(2) . . ?
P3 Li1 P4 73.20(14) . . ?
P1 Li1 P4 168.0(3) . . ?
P2 Li1 P4 102.09(18) . . ?
P5 Li1 P4 84.7(2) . . ?
C12 P3 C13 104.26(17) . . ?
C12 P3 C11 100.0(2) . . ?
C13 P3 C11 102.86(18) . . ?
C12 P3 Li1 111.10(17) . . ?
C13 P3 Li1 105.3(2) . . ?
C11 P3 Li1 130.59(19) . . ?
C20 P4 C18 103.4(2) . . ?
C20 P4 C19 101.5(2) . . ?
C18 P4 C19 100.57(17) . . ?
C20 P4 Li1 127.2(2) . . ?
C18 P4 Li1 101.04(16) . . ?
C19 P4 Li1 118.9(2) . . ?
C10 P1 C9 97.90(17) . . ?
C10 P1 C8 102.69(18) . . ?
C9 P1 C8 102.28(18) . . ?
C10 P1 Li1 117.87(18) . . ?
C9 P1 Li1 130.77(18) . . ?
C8 P1 Li1 101.4(2) . . ?
C21 P5 C22 99.06(17) . . ?
C21 P5 C23 103.32(17) . . ?
C22 P5 C23 101.36(15) . . ?
C21 P5 Li1 132.84(17) . . ?
C22 P5 Li1 110.86(17) . . ?
C23 P5 Li1 105.35(18) . . ?
C2 P2 C1 96.6(2) . . ?
C2 P2 C3 102.7(2) . . ?
C1 P2 C3 103.5(2) . . ?
C2 P2 Li1 132.5(2) . . ?
C1 P2 Li1 117.0(2) . . ?
C3 P2 Li1 100.88(19) . . ?
C30 P6 C29 100.62(18) . . ?
C30 P6 C28 101.39(18) . . ?
C29 P6 C28 102.05(18) . . ?
C30 P6 Li1 127.4(2) . . ?
C29 P6 Li1 113.37(19) . . ?
C28 P6 Li1 108.81(19) . . ?
P2 C1 H1A 109.5 . . ?
P2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 116.5(4) . . ?
C8 C3 P2 119.8(3) . . ?
C4 C3 P2 123.7(3) . . ?
C5 C4 C3 122.6(4) . . ?
C5 C4 H4A 118.7 . . ?
C3 C4 H4A 118.7 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C8 C7 C6 122.6(4) . . ?
C8 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C7 C8 C3 119.3(4) . . ?
C7 C8 P1 122.8(3) . . ?
C3 C8 P1 117.6(3) . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P3 C11 H11A 109.5 . . ?
P3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P3 C12 H12A 109.5 . . ?
P3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117.0(3) . . ?
C18 C13 P3 120.9(3) . . ?
C14 C13 P3 122.0(3) . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C15 C16 C17 121.6(4) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 P4 120.7(3) . . ?
C13 C18 P4 118.7(3) . . ?
P4 C19 H19A 109.5 . . ?
P4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P4 C20 H20A 109.5 . . ?
P4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P5 C21 H21A 109.5 . . ?
P5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P5 C22 H22A 109.5 . . ?
P5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 119.1(3) . . ?
C24 C23 P5 121.4(3) . . ?
C28 C23 P5 119.4(3) . . ?
C23 C24 C25 120.9(3) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C28 121.1(4) . . ?
C26 C27 H27A 119.4 . . ?
C28 C27 H27A 119.4 . . ?
C27 C28 C23 119.0(3) . . ?
C27 C28 P6 122.7(3) . . ?
C23 C28 P6 118.3(3) . . ?
P6 C29 H29A 109.5 . . ?
P6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P6 C30 H30A 109.5 . . ?
P6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 Al1 O3 108.16(13) . . ?
O2 Al1 O1 108.15(12) . . ?
O3 Al1 O1 111.96(14) . . ?
O2 Al1 O4 112.92(13) . . ?
O3 Al1 O4 107.18(13) . . ?
O1 Al1 O4 108.53(13) . . ?
C31 O1 Al1 149.0(2) . . ?
C35 O2 Al1 146.8(2) . . ?
C39 O3 Al1 148.8(3) . . ?
C43 O4 Al1 148.8(3) . . ?
O1 C31 C34 113.1(3) . . ?
O1 C31 C32 108.4(3) . . ?
C34 C31 C32 109.9(4) . . ?
O1 C31 C33 108.1(3) . . ?
C34 C31 C33 108.7(3) . . ?
C32 C31 C33 108.5(4) . . ?
F2 C32 F1 106.5(3) . . ?
F2 C32 F3 106.5(4) . . ?
F1 C32 F3 107.5(4) . . ?
F2 C32 C31 111.7(4) . . ?
F1 C32 C31 114.4(4) . . ?
F3 C32 C31 109.9(4) . . ?
F6 C33 F4 108.4(4) . . ?
F6 C33 F5 106.8(3) . . ?
F4 C33 F5 106.3(3) . . ?
F6 C33 C31 112.9(4) . . ?
F4 C33 C31 111.4(4) . . ?
F5 C33 C31 110.8(4) . . ?
F8 C34 F9 105.9(3) . . ?
F8 C34 F7 109.4(3) . . ?
F9 C34 F7 105.7(4) . . ?
F8 C34 C31 111.8(4) . . ?
F9 C34 C31 109.7(3) . . ?
F7 C34 C31 114.0(3) . . ?
O2 C35 C38 112.1(3) . . ?
O2 C35 C36 108.6(3) . . ?
C38 C35 C36 108.9(4) . . ?
O2 C35 C37 107.4(3) . . ?
C38 C35 C37 111.0(4) . . ?
C36 C35 C37 108.7(3) . . ?
F17 C36 F16 109.4(4) . . ?
F17 C36 F18 108.0(4) . . ?
F16 C36 F18 105.1(4) . . ?
F17 C36 C35 113.0(4) . . ?
F16 C36 C35 112.9(4) . . ?
F18 C36 C35 108.0(4) . . ?
F11 C37 F10 110.4(4) . . ?
F11 C37 F12 103.6(3) . . ?
F10 C37 F12 106.7(3) . . ?
F11 C37 C35 113.3(3) . . ?
F10 C37 C35 112.1(3) . . ?
F12 C37 C35 110.2(4) . . ?
F13 C38 F14 112.0(4) . . ?
F13 C38 F15 102.1(4) . . ?
F14 C38 F15 103.9(4) . . ?
F13 C38 C35 115.0(3) . . ?
F14 C38 C35 114.9(4) . . ?
F15 C38 C35 107.2(4) . . ?
O3 C39 C41 112.7(4) . . ?
O3 C39 C42 112.4(4) . . ?
C41 C39 C42 112.0(3) . . ?
O3 C39 C40 106.2(3) . . ?
C41 C39 C40 106.2(4) . . ?
C42 C39 C40 106.8(4) . . ?
F20 C40 F21 102.7(5) . . ?
F20 C40 F19 110.2(4) . . ?
F21 C40 F19 107.6(4) . . ?
F20 C40 C39 114.2(4) . . ?
F21 C40 C39 110.1(4) . . ?
F19 C40 C39 111.6(4) . . ?
F26 C41 F27 112.1(4) . . ?
F26 C41 F25 99.0(4) . . ?
F27 C41 F25 105.1(4) . . ?
F26 C41 C39 114.4(4) . . ?
F27 C41 C39 115.3(4) . . ?
F25 C41 C39 109.1(4) . . ?
F24 C42 F23 109.7(4) . . ?
F24 C42 F22 117.1(5) . . ?
F23 C42 F22 101.6(4) . . ?
F24 C42 C39 112.1(4) . . ?
F23 C42 C39 115.0(4) . . ?
F22 C42 C39 100.9(4) . . ?
O4 C43 C46 110.2(4) . . ?
O4 C43 C45 105.8(3) . . ?
C46 C43 C45 113.7(4) . . ?
O4 C43 C44 108.0(4) . . ?
C46 C43 C44 111.4(4) . . ?
C45 C43 C44 107.4(3) . . ?
F35 C44 F36 110.4(4) . . ?
F35 C44 F34 112.7(4) . . ?
F36 C44 F34 105.5(4) . . ?
F35 C44 C43 114.7(4) . . ?
F36 C44 C43 108.3(4) . . ?
F34 C44 C43 104.6(3) . . ?
F30 C45 F28 110.4(4) . . ?
F30 C45 F29 108.4(4) . . ?
F28 C45 F29 110.0(4) . . ?
F30 C45 C43 109.6(4) . . ?
F28 C45 C43 108.8(4) . . ?
F29 C45 C43 109.6(4) . . ?
F33 C46 F31 108.4(5) . . ?
F33 C46 F32 107.7(4) . . ?
F31 C46 F32 103.7(5) . . ?
F33 C46 C43 115.8(5) . . ?
F31 C46 C43 114.3(4) . . ?
F32 C46 C43 106.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.088
