#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:21:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179812 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010806.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7010806
loop_
_publ_author_name
'Ingo Krossing'
_publ_section_title
;
 Reactions of P4 and I2 with Ag[Al(OC(CF3)3)4]: from elusive
 polyphosphorus cations to subvalent P3I6+ and phosphorus rich P5I2+
;
_journal_issue                   4
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              500
_journal_page_last               512
_journal_paper_doi               10.1039/b103957c
_journal_year                    2002
_chemical_formula_sum            'C24 Al2 F55 I6 O6 P3'
_chemical_formula_weight         2337.51
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.07(3)
_cell_angle_beta                 92.84(3)
_cell_angle_gamma                98.48(3)
_cell_formula_units_Z            2
_cell_length_a                   10.375(2)
_cell_length_b                   10.757(2)
_cell_length_c                   26.591(5)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    175
_cell_measurement_theta_max      52
_cell_volume                     2917.8(10)
_computing_cell_refinement       'CELL (STOE)'
_computing_data_collection       'EXPOSE (STOE)'
_computing_data_reduction        'INTEGRATE (STOE)'
_computing_molecular_graphics    'XP (SHELXTL-Plus)'
_computing_publication_material  Resview
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      175
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       'STOE IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1850
_diffrn_reflns_av_sigmaI/netI    0.2908
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18169
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.521
_exptl_absorpt_correction_T_max  0.6331
_exptl_absorpt_correction_T_min  0.3746
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.661
_exptl_crystal_description       plate
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.676
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         10554
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      0.673
_refine_ls_R_factor_all          0.2357
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0873P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1976
_reflns_number_observed          2630
_reflns_number_total             10614
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            b103957c.txt
_cod_data_source_block           p3i6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2917.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010806
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.1828(5) -0.0555(6) -0.7362(2) 0.0752(17) Uani 1 1 d . A 1
P2 P -0.0057(4) -0.0040(5) -0.76360(18) 0.0642(15) Uani 1 1 d . A 1
P3 P -0.1552(5) -0.0759(7) -0.7126(2) 0.092(2) Uani 1 1 d . A 1
I1 I 0.17164(15) 0.03523(16) -0.65122(5) 0.0763(6) Uani 0.869(2) 1 d P A 1
I2 I 0.33028(13) 0.09622(19) -0.77461(6) 0.0830(6) Uani 0.869(2) 1 d P A 1
I3 I -0.00743(15) 0.21955(16) -0.75841(6) 0.0743(5) Uani 0.869(2) 1 d P A 1
I4 I -0.04281(13) -0.09073(15) -0.84869(5) 0.0587(5) Uani 0.869(2) 1 d P A 1
I5 I -0.34496(14) -0.0734(2) -0.76523(8) 0.1120(8) Uani 0.869(2) 1 d P A 1
I6 I -0.1027(2) -0.28888(19) -0.72721(7) 0.1001(7) Uani 0.869(2) 1 d P A 1
I1A I 0.0615(19) 0.0663(19) -0.6552(7) 0.157(7) Uiso 0.131(2) 1 d P A 2
I2A I 0.313(3) 0.029(3) -0.7409(12) 0.252(13) Uiso 0.131(2) 1 d P A 2
I3A I 0.078(3) 0.270(3) -0.7703(10) 0.207(10) Uiso 0.131(2) 1 d P A 2
I4A I -0.106(3) -0.054(4) -0.8542(13) 0.275(17) Uiso 0.131(2) 1 d P A 2
I5A I -0.281(2) -0.047(2) -0.7325(8) 0.163(7) Uiso 0.131(2) 1 d P A 2
I6A I -0.0103(17) -0.2430(18) -0.7352(6) 0.134(6) Uiso 0.131(2) 1 d P A 2
Al1 Al -0.5517(3) -0.5681(4) -0.94515(15) 0.0271(11) Uani 1 1 d . . .
O1 O -0.6458(8) -0.4712(10) -0.9170(4) 0.051(3) Uani 1 1 d . . .
O2 O -0.4077(8) -0.5776(10) -0.9137(4) 0.046(3) Uani 1 1 d . . .
O3 O -0.6387(7) -0.7128(9) -0.9637(3) 0.040(3) Uani 1 1 d . . .
F F -0.5000 -0.5000 -1.0000 0.035(3) Uani 1 2 d S . .
C1 C -0.6728(7) -0.3529(12) -0.8969(3) 0.040(4) Uani 1 1 d D . .
C2 C -0.5578(8) -0.2509(9) -0.9024(3) 0.064(6) Uani 1 1 d D . .
C3 C -0.7960(9) -0.3248(7) -0.9250(3) 0.102(7) Uani 1 1 d D . .
C4 C -0.6972(7) -0.3648(8) -0.8414(4) 0.090(7) Uani 1 1 d D . .
C5 C -0.3413(8) -0.6293(8) -0.8792(4) 0.040(4) Uani 1 1 d D . .
C6 C -0.1996(9) -0.5597(7) -0.8720(3) 0.081(7) Uani 1 1 d D . .
C7 C -0.3385(6) -0.7697(10) -0.8968(3) 0.064(5) Uani 1 1 d D . .
C8 C -0.4031(7) -0.6222(7) -0.8274(4) 0.072(6) Uani 1 1 d D . .
C9 C -0.7519(10) -0.7906(9) -0.9744(3) 0.038(4) Uani 1 1 d D . .
C10 C -0.8140(7) -0.8219(7) -0.9241(4) 0.085(5) Uani 1 1 d DU . .
C11 C -0.8482(8) -0.7250(8) -1.0054(3) 0.078(7) Uani 1 1 d D . .
C12 C -0.7325(7) -0.9153(10) -1.0047(3) 0.119(10) Uani 1 1 d D . .
Al2 Al -0.4442(3) -0.4585(4) -0.55857(16) 0.0337(12) Uani 1 1 d . . .
F100 F -0.5000 -0.5000 -0.5000 0.039(3) Uani 1 2 d S . .
O12 O -0.5802(9) -0.4606(12) -0.5966(4) 0.066(4) Uani 1 1 d . . .
O11 O -0.3489(9) -0.3171(12) -0.5492(4) 0.060(3) Uani 1 1 d . . .
O13 O -0.3642(10) -0.5777(12) -0.5760(4) 0.067(4) Uani 1 1 d . B .
C109 C -0.3056(8) -0.6483(8) -0.6086(4) 0.066(5) Uani 1 1 d D . .
C112 C -0.3979(8) -0.7546(8) -0.6439(4) 0.025(7) Uani 0.322(16) 1 d PDU B .
C111 C -0.1992(9) -0.7139(8) -0.5812(3) 0.0029(19) Uani 0.322(16) 1 d PDU B .
C110 C -0.2330(8) -0.5549(9) -0.6444(3) 0.012(6) Uani 0.322(16) 1 d PDU B .
C105 C -0.6661(9) -0.4072(9) -0.6268(4) 0.052(5) Uani 1 1 d D . .
C108 C -0.5923(8) -0.3026(9) -0.6530(3) 0.118(9) Uani 1 1 d D . .
C107 C -0.7624(10) -0.3544(8) -0.5931(4) 0.129(11) Uani 1 1 d D . .
C106 C -0.7387(8) -0.5080(9) -0.6655(4) 0.147(12) Uani 1 1 d D . .
C101 C -0.2701(8) -0.2145(10) -0.5291(4) 0.046(4) Uani 1 1 d D . .
C104 C -0.3625(10) -0.1158(11) -0.5064(3) 0.35(3) Uani 1 1 d D . .
C103 C -0.1878(8) -0.2622(8) -0.4830(4) 0.145(13) Uani 1 1 d D . .
C102 C -0.1708(10) -0.1439(9) -0.5665(4) 0.179(16) Uani 1 1 d D . .
F1 F -0.5620(9) -0.1442(9) -0.8720(4) 0.107(5) Uani 1 1 d D . .
F2 F -0.5622(10) -0.2234(9) -0.9510(3) 0.094(4) Uani 1 1 d D . .
F3 F -0.4420(8) -0.2888(9) -0.8914(4) 0.097(4) Uani 1 1 d D . .
F4 F -0.7915(9) -0.3572(9) -0.9734(3) 0.098(4) Uani 1 1 d D . .
F5 F -0.9009(8) -0.3883(9) -0.9086(4) 0.111(5) Uani 1 1 d D . .
F6 F -0.8025(8) -0.2039(8) -0.9184(4) 0.083(3) Uani 1 1 d D . .
F7 F -0.7585(9) -0.2713(9) -0.8216(4) 0.111(4) Uani 1 1 d D . .
F8 F -0.7705(9) -0.4733(9) -0.8321(4) 0.107(4) Uani 1 1 d D . .
F9 F -0.5831(10) -0.3558(10) -0.8138(4) 0.123(5) Uani 1 1 d D . .
F10 F -0.1355(8) -0.5896(8) -0.8312(3) 0.083(4) Uani 1 1 d D . .
F11 F -0.1354(8) -0.5915(10) -0.9125(3) 0.101(4) Uani 1 1 d D . .
F12 F -0.1959(8) -0.4349(8) -0.8675(3) 0.073(3) Uani 1 1 d D . .
F13 F -0.4514(7) -0.8406(9) -0.8882(3) 0.074(3) Uani 1 1 d D . .
F14 F -0.2413(8) -0.8165(10) -0.8736(3) 0.094(4) Uani 1 1 d D . .
F15 F -0.3228(9) -0.7847(10) -0.9465(3) 0.090(4) Uani 1 1 d D . .
F16 F -0.3641(9) -0.7032(9) -0.7964(4) 0.101(4) Uani 1 1 d D . .
F17 F -0.3735(9) -0.5060(8) -0.8030(4) 0.095(4) Uani 1 1 d D . .
F18 F -0.5328(7) -0.6495(9) -0.8342(4) 0.088(4) Uani 1 1 d D . .
F19 F -0.9400(7) -0.8673(9) -0.9311(4) 0.107(5) Uani 1 1 d D . .
F20 F -0.7517(9) -0.9060(9) -0.9039(4) 0.105(4) Uani 1 1 d D . .
F21 F -0.8021(8) -0.7199(8) -0.8918(4) 0.092(4) Uani 1 1 d D . .
F22 F -0.9454(7) -0.8058(9) -1.0291(3) 0.079(3) Uani 1 1 d D . .
F23 F -0.8986(9) -0.6446(9) -0.9734(5) 0.133(6) Uani 1 1 d D . .
F24 F -0.7838(8) -0.6596(11) -1.0382(4) 0.115(5) Uani 1 1 d D . .
F25 F -0.6256(7) -0.9502(9) -0.9846(3) 0.093(4) Uani 1 1 d D . .
F26 F -0.8342(8) -1.0041(9) -1.0018(4) 0.084(4) Uani 1 1 d D . .
F27 F -0.7166(9) -0.8944(13) -1.0528(3) 0.115(5) Uani 1 1 d D . .
F127 F -0.3249(14) -0.8208(14) -0.6693(6) 0.349(16) Uani 1 1 d D . .
F126 F -0.4629(13) -0.6928(15) -0.6729(5) 0.204(9) Uani 1 1 d D . .
F125 F -0.4717(14) -0.8216(15) -0.6158(6) 0.252(12) Uani 1 1 d D . .
F124 F -0.1324(11) -0.7654(12) -0.6126(4) 0.204(8) Uani 1 1 d D . .
F123 F -0.1281(11) -0.6302(13) -0.5523(5) 0.188(8) Uani 1 1 d D . .
F122 F -0.2590(16) -0.7947(13) -0.5559(6) 0.204(8) Uani 1 1 d D . .
F121 F -0.1411(11) -0.4874(13) -0.6168(5) 0.201(9) Uani 1 1 d D . .
F120 F -0.1878(13) -0.6159(16) -0.6809(5) 0.234(9) Uani 1 1 d D . .
F119 F -0.3121(13) -0.4873(15) -0.6619(5) 0.177(7) Uani 1 1 d D . .
F118 F -0.5561(13) -0.1958(12) -0.6231(5) 0.185(8) Uani 1 1 d D . .
F117 F -0.4837(11) -0.3343(15) -0.6704(5) 0.194(8) Uani 1 1 d D . .
F116 F -0.6608(11) -0.2721(11) -0.6922(4) 0.110(4) Uani 1 1 d D . .
F115 F -0.8308(10) -0.2874(10) -0.6175(5) 0.144(6) Uani 1 1 d D . .
F114 F -0.8400(11) -0.4424(13) -0.5760(6) 0.186(8) Uani 1 1 d D . .
F113 F -0.6990(14) -0.2849(14) -0.5558(6) 0.235(11) Uani 1 1 d D . .
F112 F -0.6592(12) -0.5306(16) -0.6983(5) 0.274(12) Uani 1 1 d D . .
F111 F -0.7710(13) -0.6076(14) -0.6446(6) 0.247(11) Uani 1 1 d D . .
F110 F -0.8395(10) -0.4800(13) -0.6872(5) 0.148(6) Uani 1 1 d D . .
F109 F -0.389(2) -0.0622(19) -0.5449(7) 0.241(11) Uani 1 1 d D . .
F108 F -0.4609(15) -0.1822(15) -0.4919(7) 0.181(7) Uani 1 1 d D . .
F107 F -0.2955(15) -0.0466(16) -0.4715(6) 0.177(7) Uani 1 1 d D . .
F106 F -0.1429(11) -0.3615(11) -0.5013(5) 0.250(10) Uani 1 1 d D . .
F105 F -0.0923(9) -0.1769(11) -0.4639(4) 0.125(5) Uani 1 1 d D . .
F104 F -0.2681(14) -0.2912(13) -0.4483(4) 0.209(11) Uani 1 1 d D . .
F103 F -0.2483(12) -0.1454(13) -0.6044(5) 0.176(8) Uani 1 1 d D . .
F102 F -0.1336(14) -0.0381(12) -0.5418(7) 0.241(11) Uani 1 1 d D . .
F101 F -0.0886(13) -0.2189(17) -0.5698(7) 0.313(14) Uani 1 1 d D . .
C10A C -0.318(4) -0.619(3) -0.6657(6) 0.108(12) Uiso 0.678(16) 1 d PD B 2
C11A C -0.1531(12) -0.633(5) -0.5957(16) 0.123(14) Uiso 0.678(16) 1 d PD B 2
C12A C -0.371(3) -0.7917(14) -0.6156(16) 0.120(13) Uiso 0.678(16) 1 d PD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 P1 I1 94.5(2) . . ?
P2 P1 I2 99.6(3) . . ?
I1 P1 I2 105.1(2) . . ?
P3 P2 P1 107.6(3) . . ?
P3 P2 I4 114.9(3) . . ?
P1 P2 I4 106.2(2) . . ?
P3 P2 I3 104.9(3) . . ?
P1 P2 I3 113.6(3) . . ?
I4 P2 I3 109.8(2) . . ?
P2 P3 I5 99.3(3) . . ?
P2 P3 I6 91.3(3) . . ?
I5 P3 I6 105.5(3) . . ?
O1 Al1 O2 116.4(5) . . ?
O1 Al1 O3 111.3(5) . . ?
O2 Al1 O3 112.2(5) . . ?
O1 Al1 F 106.4(4) . . ?
O2 Al1 F 102.1(4) . . ?
O3 Al1 F 107.6(4) . . ?
C1 O1 Al1 153.9(8) . . ?
C5 O2 Al1 149.3(8) . . ?
C9 O3 Al1 151.7(8) . . ?
Al1 F Al1 180.000(2) 2_443 . ?
O1 C1 C2 110.1(7) . . ?
O1 C1 C4 106.4(9) . . ?
C2 C1 C4 111.0(6) . . ?
O1 C1 C3 108.7(8) . . ?
C2 C1 C3 110.7(7) . . ?
C4 C1 C3 109.9(6) . . ?
F3 C2 F1 107.2(6) . . ?
F3 C2 F2 108.6(7) . . ?
F1 C2 F2 108.6(7) . . ?
F3 C2 C1 112.3(8) . . ?
F1 C2 C1 112.4(8) . . ?
F2 C2 C1 107.6(7) . . ?
F4 C3 F6 108.6(7) . . ?
F4 C3 F5 109.1(7) . . ?
F6 C3 F5 109.2(7) . . ?
F4 C3 C1 109.2(8) . . ?
F6 C3 C1 110.0(8) . . ?
F5 C3 C1 110.7(7) . . ?
F8 C4 F9 107.0(7) . . ?
F8 C4 F7 105.9(7) . . ?
F9 C4 F7 106.4(8) . . ?
F8 C4 C1 114.9(9) . . ?
F9 C4 C1 110.4(8) . . ?
F7 C4 C1 111.8(9) . . ?
O2 C5 C6 109.7(8) . . ?
O2 C5 C7 109.9(8) . . ?
C6 C5 C7 108.7(6) . . ?
O2 C5 C8 111.8(8) . . ?
C6 C5 C8 108.4(6) . . ?
C7 C5 C8 108.3(6) . . ?
F10 C6 F12 107.6(6) . . ?
F10 C6 F11 107.8(7) . . ?
F12 C6 F11 108.5(7) . . ?
F10 C6 C5 112.6(8) . . ?
F12 C6 C5 111.4(8) . . ?
F11 C6 C5 108.8(7) . . ?
F15 C7 F14 107.0(7) . . ?
F15 C7 F13 107.6(7) . . ?
F14 C7 F13 108.0(7) . . ?
F15 C7 C5 110.6(8) . . ?
F14 C7 C5 113.0(8) . . ?
F13 C7 C5 110.5(7) . . ?
F18 C8 F16 107.2(7) . . ?
F18 C8 F17 108.0(7) . . ?
F16 C8 F17 107.3(7) . . ?
F18 C8 C5 109.8(8) . . ?
F16 C8 C5 113.3(8) . . ?
F17 C8 C5 111.1(8) . . ?
O3 C9 C12 111.8(8) . . ?
O3 C9 C11 110.0(8) . . ?
C12 C9 C11 109.0(6) . . ?
O3 C9 C10 109.1(7) . . ?
C12 C9 C10 108.8(6) . . ?
C11 C9 C10 108.1(6) . . ?
F21 C10 F20 108.6(7) . . ?
F21 C10 F19 107.5(7) . . ?
F20 C10 F19 109.4(7) . . ?
F21 C10 C9 110.7(8) . . ?
F20 C10 C9 108.4(8) . . ?
F19 C10 C9 112.2(8) . . ?
F24 C11 F22 110.0(7) . . ?
F24 C11 F23 108.3(7) . . ?
F22 C11 F23 108.4(7) . . ?
F24 C11 C9 109.2(8) . . ?
F22 C11 C9 112.7(8) . . ?
F23 C11 C9 108.1(8) . . ?
F26 C12 F25 110.1(7) . . ?
F26 C12 F27 110.1(7) . . ?
F25 C12 F27 109.9(7) . . ?
F26 C12 C9 110.7(8) . . ?
F25 C12 C9 107.1(8) . . ?
F27 C12 C9 109.0(9) . . ?
O13 Al2 O11 114.0(6) . . ?
O13 Al2 O12 111.6(6) . . ?
O11 Al2 O12 114.1(6) . . ?
O13 Al2 F100 101.9(5) . . ?
O11 Al2 F100 108.5(4) . . ?
O12 Al2 F100 105.6(4) . . ?
Al2 F100 Al2 180.000(1) . 2_444 ?
C105 O12 Al2 154.5(9) . . ?
C101 O11 Al2 164.4(9) . . ?
C109 O13 Al2 154.6(9) . . ?
O13 C109 C111 112.0(9) . . ?
O13 C109 C110 106.3(8) . . ?
C111 C109 C110 107.6(6) . . ?
O13 C109 C112 116.2(8) . . ?
C111 C109 C112 107.4(6) . . ?
C110 C109 C112 107.0(6) . . ?
O13 C109 C10A 115.7(16) . . ?
C111 C109 C10A 129.0(16) . . ?
C110 C109 C10A 41.9(13) . . ?
C112 C109 C10A 66.3(14) . . ?
O13 C109 C11A 112.2(18) . . ?
C111 C109 C11A 38.5(17) . . ?
C110 C109 C11A 70.8(17) . . ?
C112 C109 C11A 129.6(18) . . ?
C10A C109 C11A 104(2) . . ?
O13 C109 C12A 113.1(17) . . ?
C111 C109 C12A 78.4(15) . . ?
C110 C109 C12A 134.4(17) . . ?
C112 C109 C12A 34.1(15) . . ?
C10A C109 C12A 98(2) . . ?
C11A C109 C12A 112(2) . . ?
C12A C112 F125 53.2(19) . . ?
C12A C112 F126 161(3) . . ?
F125 C112 F126 112.5(8) . . ?
C12A C112 F127 87(2) . . ?
F125 C112 F127 112.0(8) . . ?
F126 C112 F127 111.5(8) . . ?
C12A C112 C109 73.0(10) . . ?
F125 C112 C109 108.4(10) . . ?
F126 C112 C109 104.2(9) . . ?
F127 C112 C109 107.9(10) . . ?
C12A C112 C10A 126.0(15) . . ?
F125 C112 C10A 157.3(14) . . ?
F126 C112 C10A 61.2(12) . . ?
F127 C112 C10A 90.0(14) . . ?
C109 C112 C10A 56.9(7) . . ?
C11A C111 F123 60(2) . . ?
C11A C111 F124 81(2) . . ?
F123 C111 F124 110.6(8) . . ?
C11A C111 F122 168(2) . . ?
F123 C111 F122 110.0(8) . . ?
F124 C111 F122 110.5(8) . . ?
C11A C111 C109 71.1(10) . . ?
F123 C111 C109 107.4(9) . . ?
F124 C111 C109 111.3(9) . . ?
F122 C111 C109 107.0(11) . . ?
C11A C111 C12A 116.0(16) . . ?
F123 C111 C12A 152.2(12) . . ?
F124 C111 C12A 95.1(13) . . ?
F122 C111 C12A 68.4(13) . . ?
C109 C111 C12A 50.9(8) . . ?
C10A C110 F121 174.7(12) . . ?
C10A C110 F120 72.8(18) . . ?
F121 C110 F120 110.5(8) . . ?
C10A C110 F119 71.0(17) . . ?
F121 C110 F119 110.9(8) . . ?
F120 C110 F119 109.2(8) . . ?
C10A C110 C109 69.1(8) . . ?
F121 C110 C109 105.7(9) . . ?
F120 C110 C109 110.8(10) . . ?
F119 C110 C109 109.7(10) . . ?
C10A C110 C11A 112.7(18) . . ?
F121 C110 C11A 63.5(14) . . ?
F120 C110 C11A 94.1(15) . . ?
F119 C110 C11A 156.0(15) . . ?
C109 C110 C11A 54.6(9) . . ?
O12 C105 C108 110.2(8) . . ?
O12 C105 C106 109.3(9) . . ?
C108 C105 C106 110.1(7) . . ?
O12 C105 C107 108.0(9) . . ?
C108 C105 C107 109.8(6) . . ?
C106 C105 C107 109.5(6) . . ?
F117 C108 F116 106.5(8) . . ?
F117 C108 F118 105.6(8) . . ?
F116 C108 F118 106.0(8) . . ?
F117 C108 C105 111.7(10) . . ?
F116 C108 C105 112.7(9) . . ?
F118 C108 C105 113.7(10) . . ?
F113 C107 F115 108.9(8) . . ?
F113 C107 F114 108.9(8) . . ?
F115 C107 F114 108.3(8) . . ?
F113 C107 C105 108.8(11) . . ?
F115 C107 C105 110.4(9) . . ?
F114 C107 C105 111.6(10) . . ?
F110 C106 F111 108.1(8) . . ?
F110 C106 F112 109.0(8) . . ?
F111 C106 F112 108.0(9) . . ?
F110 C106 C105 115.5(10) . . ?
F111 C106 C105 109.3(11) . . ?
F112 C106 C105 106.7(10) . . ?
O11 C101 C103 104.6(8) . . ?
O11 C101 C102 116.6(9) . . ?
C103 C101 C102 109.9(6) . . ?
O11 C101 C104 107.0(8) . . ?
C103 C101 C104 109.6(6) . . ?
C102 C101 C104 109.0(6) . . ?
F107 C104 F108 113.8(15) . . ?
F107 C104 F109 115.4(16) . . ?
F108 C104 F109 112.5(16) . . ?
F107 C104 C101 106.4(10) . . ?
F108 C104 C101 105.9(11) . . ?
F109 C104 C101 101.3(12) . . ?
F106 C103 F105 110.0(8) . . ?
F106 C103 F104 110.2(8) . . ?
F105 C103 F104 109.7(8) . . ?
F106 C103 C101 106.8(10) . . ?
F105 C103 C101 112.4(9) . . ?
F104 C103 C101 107.7(9) . . ?
F103 C102 F101 116.8(8) . . ?
F103 C102 F102 116.5(8) . . ?
F101 C102 F102 116.7(8) . . ?
F103 C102 C101 99.4(10) . . ?
F101 C102 C101 100.2(10) . . ?
F102 C102 C101 102.2(11) . . ?
C112 F127 C12A 36.8(14) . . ?
C112 F126 C10A 73.3(12) . . ?
C12A F125 C112 46(2) . . ?
C111 F124 C11A 43.2(15) . . ?
C11A F123 C111 51(2) . . ?
C110 F121 C11A 74.7(12) . . ?
C110 F120 C10A 49.1(13) . . ?
C110 F119 C10A 49.8(14) . . ?
C110 C10A F119 59.2(18) . . ?
C110 C10A F120 58.1(17) . . ?
F119 C10A F120 94(2) . . ?
C110 C10A C109 69.0(8) . . ?
F119 C10A C109 103.1(18) . . ?
F120 C10A C109 102.6(18) . . ?
C110 C10A F126 155(2) . . ?
F119 C10A F126 114(3) . . ?
F120 C10A F126 145(3) . . ?
C109 C10A F126 91.7(15) . . ?
C110 C10A C112 124.0(10) . . ?
F119 C10A C112 143(2) . . ?
F120 C10A C112 119(2) . . ?
C109 C10A C112 56.8(8) . . ?
F126 C10A C112 45.5(10) . . ?
C111 C11A F123 69(3) . . ?
C111 C11A F124 56(2) . . ?
F123 C11A F124 100(3) . . ?
C111 C11A C109 70.4(10) . . ?
F123 C11A C109 112(2) . . ?
F124 C11A C109 99(2) . . ?
C111 C11A F121 156.3(19) . . ?
F123 C11A F121 113(3) . . ?
F124 C11A F121 141(3) . . ?
C109 C11A F121 87.8(18) . . ?
C111 C11A C110 122.4(12) . . ?
F123 C11A C110 144(3) . . ?
F124 C11A C110 114(2) . . ?
C109 C11A C110 54.5(9) . . ?
F121 C11A C110 41.8(11) . . ?
C112 C12A F125 81(3) . . ?
C112 C12A F127 56(2) . . ?
F125 C12A F127 109(3) . . ?
C112 C12A C109 72.8(10) . . ?
F125 C12A C109 124(3) . . ?
F127 C12A C109 96.0(19) . . ?
C112 C12A C111 115.9(16) . . ?
F125 C12A C111 152(4) . . ?
F127 C12A C111 98.3(19) . . ?
C109 C12A C111 50.6(8) . . ?
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
P1 P2 2.216(6) . ?
P1 I1 2.397(6) . ?
P1 I2 2.400(6) . ?
P2 P3 2.210(7) . ?
P2 I4 2.361(5) . ?
P2 I3 2.399(6) . ?
P3 I5 2.363(6) . ?
P3 I6 2.435(8) . ?
Al1 O1 1.684(10) . ?
Al1 O2 1.696(9) . ?
Al1 O3 1.700(10) . ?
Al1 F 1.761(4) . ?
O1 C1 1.408(16) . ?
O2 C5 1.330(14) . ?
O3 C9 1.340(13) . ?
F Al1 1.761(4) 2_443 ?
C1 C2 1.520(10) . ?
C1 C4 1.523(10) . ?
C1 C3 1.530(10) . ?
C2 F3 1.351(8) . ?
C2 F1 1.351(8) . ?
C2 F2 1.353(8) . ?
C3 F4 1.308(8) . ?
C3 F6 1.309(8) . ?
C3 F5 1.312(8) . ?
C4 F8 1.345(9) . ?
C4 F9 1.348(9) . ?
C4 F7 1.350(9) . ?
C5 C6 1.543(10) . ?
C5 C7 1.546(10) . ?
C5 C8 1.549(10) . ?
C6 F10 1.332(8) . ?
C6 F12 1.332(8) . ?
C6 F11 1.339(8) . ?
C7 F15 1.338(8) . ?
C7 F14 1.340(8) . ?
C7 F13 1.341(8) . ?
C8 F18 1.334(8) . ?
C8 F16 1.340(9) . ?
C8 F17 1.342(8) . ?
C9 C12 1.547(10) . ?
C9 C11 1.551(10) . ?
C9 C10 1.555(10) . ?
C10 F21 1.319(8) . ?
C10 F20 1.321(8) . ?
C10 F19 1.324(8) . ?
C11 F24 1.316(9) . ?
C11 F22 1.322(8) . ?
C11 F23 1.338(9) . ?
C12 F26 1.324(9) . ?
C12 F25 1.326(8) . ?
C12 F27 1.333(8) . ?
Al2 O13 1.671(11) . ?
Al2 O11 1.678(12) . ?
Al2 O12 1.691(10) . ?
Al2 F100 1.760(4) . ?
F100 Al2 1.760(4) 2_444 ?
O12 C105 1.390(15) . ?
O11 C101 1.326(15) . ?
O13 C109 1.330(15) . ?
C109 C111 1.577(10) . ?
C109 C110 1.581(10) . ?
C109 C112 1.582(10) . ?
C109 C10A 1.583(11) . ?
C109 C11A 1.583(11) . ?
C109 C12A 1.584(11) . ?
C112 C12A 0.93(4) . ?
C112 F125 1.285(10) . ?
C112 F126 1.290(10) . ?
C112 F127 1.290(11) . ?
C112 C10A 1.73(3) . ?
C111 C11A 1.04(5) . ?
C111 F123 1.253(10) . ?
C111 F124 1.254(10) . ?
C111 F122 1.257(10) . ?
C111 C12A 2.00(3) . ?
C110 C10A 1.13(3) . ?
C110 F121 1.267(10) . ?
C110 F120 1.271(10) . ?
C110 F119 1.272(10) . ?
C110 C11A 1.83(4) . ?
C105 C108 1.508(10) . ?
C105 C106 1.512(10) . ?
C105 C107 1.514(10) . ?
C108 F117 1.318(9) . ?
C108 F116 1.324(9) . ?
C108 F118 1.332(10) . ?
C107 F113 1.278(10) . ?
C107 F115 1.278(10) . ?
C107 F114 1.280(10) . ?
C106 F110 1.257(10) . ?
C106 F111 1.261(10) . ?
C106 F112 1.262(10) . ?
C101 C103 1.621(11) . ?
C101 C102 1.623(11) . ?
C101 C104 1.630(11) . ?
C104 F107 1.249(11) . ?
C104 F108 1.254(11) . ?
C104 F109 1.256(11) . ?
C103 F106 1.293(10) . ?
C103 F105 1.296(10) . ?
C103 F104 1.302(10) . ?
C102 F103 1.254(11) . ?
C102 F101 1.259(11) . ?
C102 F102 1.260(11) . ?
F127 C12A 1.55(4) . ?
F126 C10A 1.58(4) . ?
F125 C12A 1.04(3) . ?
F124 C11A 1.50(5) . ?
F123 C11A 1.17(4) . ?
F121 C11A 1.70(5) . ?
F120 C10A 1.43(4) . ?
F119 C10A 1.40(4) . ?
