#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:13:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179682 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000415.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_7000415
loop_
_publ_author_name
'Byrne, Peter J.'
'Wragg, David S.'
'Warren, John E.'
'Morris, Russell E.'
_publ_section_title
;
 Ionothermal synthesis of two novel metal organophosphonates
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              795
_journal_page_last               799
_journal_paper_doi               10.1039/b813731e
_journal_year                    2009
_chemical_formula_moiety         Al5F((C4H9)PO3)6(OH)2(C8N4H6)2
_chemical_formula_sum            'C32 H68 Al5 F N4 O20 P6'
_chemical_formula_weight         1168.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.5125(18)
_cell_length_b                   12.5125(18)
_cell_length_c                   29.518(8)
_cell_measurement_reflns_used    1855
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.20
_cell_volume                     4002.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      30(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67030
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_av_sigmaI/netI    0.1667
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24131
_diffrn_reflns_theta_full        24.51
_diffrn_reflns_theta_max         24.51
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.0501
_exptl_crystal_size_mid          0.0167
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         10550
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0703P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                6201
_reflns_number_total             10550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813731e.txt
_cod_data_source_block           absnew
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P3(2) '
_cod_database_code               7000415
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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 0.1241(2) 0.7712(2) 0.28823(7) 0.0305(5) Uani 1 1 d . . .
P2 P 0.0863(2) 1.1300(2) 0.17078(6) 0.0255(5) Uani 1 1 d . . .
Al3 Al 0.2908(2) 1.0200(2) 0.33802(8) 0.0306(6) Uani 1 1 d . . .
P6 P 0.3490(2) 1.0655(2) 0.10792(6) 0.0269(5) Uani 1 1 d . . .
Al2 Al 0.0870(2) 0.9776(2) 0.08429(7) 0.0258(6) Uani 1 1 d . . .
P3 P 0.4401(2) 1.1158(2) 0.25040(6) 0.0285(5) Uani 1 1 d . . .
P4 P -0.0052(2) 0.7564(2) 0.15027(6) 0.0272(5) Uani 1 1 d . . .
P5 P -0.0557(2) 1.0151(2) 0.00328(6) 0.0258(5) Uani 1 1 d . . .
Al6 Al 0.2505(2) 0.8743(2) 0.19724(7) 0.0269(6) Uani 1 1 d . . .
Al8 Al 0.3753(2) 1.2560(2) 0.17533(7) 0.0282(6) Uani 1 1 d . . .
F9 F 0.1654(4) 0.9539(4) 0.21872(13) 0.0242(10) Uani 1 1 d . . .
C23 C 0.1139(8) 1.3330(9) 0.1275(3) 0.039(2) Uani 1 1 d . . .
H10A H 0.0868 1.3919 0.1236 0.059 Uiso 1 1 calc R . .
H10B H 0.1086 1.2932 0.0991 0.059 Uiso 1 1 calc R . .
H10C H 0.1978 1.3745 0.1380 0.059 Uiso 1 1 calc R . .
O1 O 0.4502(4) 1.4085(4) 0.17290(15) 0.0161(11) Uani 1 1 d . . .
H11 H 0.5233 1.4339 0.1676 0.024 Uiso 1 1 calc R . .
O31 O 0.3673(5) 1.1158(5) 0.29274(17) 0.0292(13) Uani 1 1 d . . .
O12 O 0.2155(5) 0.8691(5) 0.32214(17) 0.0334(14) Uani 1 1 d . . .
O53 O -0.0158(5) 1.0372(5) -0.04541(16) 0.0278(13) Uani 1 1 d . . .
O15 O 0.1185(5) 0.7680(5) 0.16088(17) 0.0317(13) Uani 1 1 d . . .
O33 O 0.4456(5) 1.2145(5) 0.21745(16) 0.0314(14) Uani 1 1 d . . .
O17 O 0.0036(5) 0.8314(5) 0.10761(16) 0.0315(14) Uani 1 1 d . . .
O22 O 0.0048(5) 1.0296(5) 0.20320(16) 0.0280(13) Uani 1 1 d . . .
C22 C -0.1031(8) 1.1648(8) 0.1448(2) 0.0288(19) Uani 1 1 d . . .
H19A H -0.1348 1.2203 0.1418 0.043 Uiso 1 1 calc R . .
H19B H -0.1526 1.1011 0.1662 0.043 Uiso 1 1 calc R . .
H19C H -0.1056 1.1283 0.1160 0.043 Uiso 1 1 calc R . .
O52 O 0.0253(5) 0.9821(5) 0.03206(15) 0.0260(12) Uani 1 1 d . . .
O11 O 0.0166(5) 0.7900(5) 0.27669(17) 0.0301(13) Uani 1 1 d . . .
O32 O 0.3904(5) 0.9896(5) 0.23036(16) 0.0283(13) Uani 1 1 d . . .
O13 O 0.1933(6) 0.7682(5) 0.24687(17) 0.0337(14) Uani 1 1 d . . .
C4 C -0.1098(9) 0.6006(8) 0.1341(2) 0.034(2) Uani 1 1 d . . .
O26 O -0.0594(5) 0.7911(5) 0.18977(16) 0.0286(13) Uani 1 1 d . . .
C6 C 0.4726(8) 1.0657(8) 0.0771(2) 0.034(2) Uani 1 1 d . . .
O51 O -0.0597(5) 1.1249(5) 0.02468(16) 0.0283(13) Uani 1 1 d . . .
O61 O 0.3159(5) 0.9838(5) 0.14841(15) 0.0307(14) Uani 1 1 d . . .
O21 O 0.2207(5) 1.2046(5) 0.18661(16) 0.0260(13) Uani 1 1 d . . .
C21 C 0.0368(10) 1.3020(9) 0.2064(3) 0.046(3) Uani 1 1 d . . .
H32A H 0.1203 1.3467 0.2172 0.069 Uiso 1 1 calc R . .
H32B H -0.0141 1.2416 0.2285 0.069 Uiso 1 1 calc R . .
H32C H 0.0069 1.3583 0.2014 0.069 Uiso 1 1 calc R . .
C2 C 0.0327(8) 1.2374(8) 0.1620(2) 0.0276(19) Uani 1 1 d . . .
Al1 Al 0.0058(2) 0.9046(2) 0.23866(7) 0.0255(6) Uani 1 1 d . . .
O34 O 0.3928(4) 1.0469(5) 0.37855(14) 0.0185(11) Uani 1 1 d U . .
H34 H 0.4277 1.1201 0.3855 0.028 Uiso 1 1 calc R . .
O63 O 0.2415(5) 1.0229(5) 0.07489(17) 0.0296(13) Uani 1 1 d . . .
O62 O 0.3928(5) 1.1999(5) 0.12245(16) 0.0313(14) Uani 1 1 d . . .
O23 O 0.0850(5) 1.0793(5) 0.12308(17) 0.0276(13) Uani 1 1 d . . .
N83 N -0.1715(6) 0.8319(6) 0.2573(2) 0.0285(16) Uani 1 1 d . . .
N73 N 0.3442(7) 0.7914(7) 0.17757(19) 0.0322(18) Uani 1 1 d . . .
C3 C 0.5963(8) 1.1697(8) 0.2685(3) 0.032(2) Uani 1 1 d . . .
C42 C -0.1171(10) 0.5110(8) 0.1704(3) 0.044(2) Uani 1 1 d . . .
H18A H -0.1498 0.5249 0.1978 0.066 Uiso 1 1 calc R . .
H18B H -0.0360 0.5237 0.1762 0.066 Uiso 1 1 calc R . .
H18C H -0.1700 0.4279 0.1603 0.066 Uiso 1 1 calc R . .
C43 C -0.0601(9) 0.5706(9) 0.0895(3) 0.043(2) Uani 1 1 d . . .
H6A H 0.0235 0.5894 0.0941 0.064 Uiso 1 1 calc R . .
H6B H -0.0629 0.6195 0.0650 0.064 Uiso 1 1 calc R . .
H6C H -0.1107 0.4847 0.0823 0.064 Uiso 1 1 calc R . .
N81 N -0.3674(6) 0.6881(7) 0.2684(2) 0.0347(18) Uani 1 1 d . . .
C85 C -0.3558(8) 0.7965(9) 0.2837(3) 0.034(2) Uani 1 1 d . . .
H2 H -0.4176 0.8081 0.2961 0.041 Uiso 1 1 calc R . .
N71 N 0.4899(8) 0.7482(8) 0.1667(3) 0.046(2) Uani 1 1 d . . .
C5 C -0.2104(8) 0.8876(8) 0.0072(2) 0.0268(19) Uani 1 1 d . . .
C82 C -0.2574(8) 0.7124(8) 0.2531(2) 0.031(2) Uani 1 1 d . . .
H17 H -0.2418 0.6531 0.2408 0.038 Uiso 1 1 calc R . .
C72 C 0.4620(9) 0.8286(9) 0.1838(3) 0.036(2) Uani 1 1 d . . .
H21 H 0.5178 0.9015 0.1983 0.043 Uiso 1 1 calc R . .
C84 C -0.2355(8) 0.8841(8) 0.2770(3) 0.032(2) Uani 1 1 d . . .
H7 H -0.2011 0.9670 0.2845 0.038 Uiso 1 1 calc R . .
C12 C 0.1766(9) 0.6082(9) 0.3294(3) 0.042(2) Uani 1 1 d . . .
H8A H 0.2353 0.6760 0.3474 0.063 Uiso 1 1 calc R . .
H8B H 0.2154 0.6039 0.3019 0.063 Uiso 1 1 calc R . .
H8C H 0.1472 0.5327 0.3460 0.063 Uiso 1 1 calc R . .
C41 C -0.2379(8) 0.5802(9) 0.1246(3) 0.036(2) Uani 1 1 d . . .
H9A H -0.2936 0.4941 0.1190 0.054 Uiso 1 1 calc R . .
H9B H -0.2350 0.6271 0.0984 0.054 Uiso 1 1 calc R . .
H9C H -0.2660 0.6064 0.1502 0.054 Uiso 1 1 calc R . .
C1 C 0.0674(9) 0.6272(8) 0.3177(3) 0.036(2) Uani 1 1 d . . .
C51 C -0.2575(8) 0.8765(8) 0.0559(2) 0.036(2) Uani 1 1 d . . .
H12A H -0.3370 0.8034 0.0587 0.054 Uiso 1 1 calc R . .
H12B H -0.2645 0.9475 0.0632 0.054 Uiso 1 1 calc R . .
H12C H -0.2006 0.8715 0.0765 0.054 Uiso 1 1 calc R . .
C33 C 0.6815(8) 1.1986(9) 0.2276(3) 0.042(2) Uani 1 1 d . . .
H13A H 0.6892 1.2695 0.2120 0.063 Uiso 1 1 calc R . .
H13B H 0.6474 1.1291 0.2075 0.063 Uiso 1 1 calc R . .
H13C H 0.7614 1.2154 0.2377 0.063 Uiso 1 1 calc R . .
C53 C -0.2943(8) 0.9120(8) -0.0243(3) 0.035(2) Uani 1 1 d . . .
H14A H -0.3764 0.8421 -0.0237 0.052 Uiso 1 1 calc R . .
H14B H -0.2628 0.9250 -0.0546 0.052 Uiso 1 1 calc R . .
H14C H -0.2960 0.9840 -0.0141 0.052 Uiso 1 1 calc R . .
C52 C -0.2118(8) 0.7680(7) -0.0054(3) 0.035(2) Uani 1 1 d . . .
H15A H -0.1527 0.7599 0.0129 0.053 Uiso 1 1 calc R . .
H15B H -0.1908 0.7705 -0.0368 0.053 Uiso 1 1 calc R . .
H15C H -0.2926 0.6988 -0.0001 0.053 Uiso 1 1 calc R . .
C11 C 0.0026(9) 0.6329(9) 0.3618(3) 0.047(3) Uani 1 1 d . . .
H16A H -0.0282 0.5566 0.3781 0.071 Uiso 1 1 calc R . .
H16B H -0.0647 0.6457 0.3542 0.071 Uiso 1 1 calc R . .
H16C H 0.0608 0.6998 0.3804 0.071 Uiso 1 1 calc R . .
C13 C -0.0237(9) 0.5213(9) 0.2872(3) 0.047(3) Uani 1 1 d . . .
H22A H 0.0187 0.5170 0.2608 0.071 Uiso 1 1 calc R . .
H22B H -0.0890 0.5359 0.2782 0.071 Uiso 1 1 calc R . .
H22C H -0.0576 0.4449 0.3035 0.071 Uiso 1 1 calc R . .
C74 C 0.2994(11) 0.6830(10) 0.1543(3) 0.056(3) Uani 1 1 d . . .
H23 H 0.2178 0.6345 0.1451 0.067 Uiso 1 1 calc R . .
C20 C 0.5984(9) 1.0658(10) 0.2964(3) 0.044(2) Uani 1 1 d . . .
H20A H 0.6819 1.0908 0.3047 0.065 Uiso 1 1 calc R . .
H20B H 0.5650 0.9919 0.2785 0.065 Uiso 1 1 calc R . .
H20C H 0.5497 1.0503 0.3233 0.065 Uiso 1 1 calc R . .
C86 C -0.4813(8) 0.5694(8) 0.2664(3) 0.044(2) Uani 1 1 d . . .
H1A H -0.4661 0.5103 0.2513 0.065 Uiso 1 1 calc R . .
H1B H -0.5426 0.5783 0.2499 0.065 Uiso 1 1 calc R . .
H1C H -0.5103 0.5414 0.2966 0.065 Uiso 1 1 calc R . .
C61 C 0.4325(9) 0.9316(8) 0.0632(3) 0.039(2) Uani 1 1 d . . .
H24A H 0.4980 0.9307 0.0466 0.058 Uiso 1 1 calc R . .
H24B H 0.3602 0.8994 0.0445 0.058 Uiso 1 1 calc R . .
H24C H 0.4145 0.8815 0.0899 0.058 Uiso 1 1 calc R . .
C63 C 0.4983(9) 1.1438(9) 0.0337(3) 0.045(3) Uani 1 1 d . . .
H3A H 0.5194 1.2264 0.0417 0.067 Uiso 1 1 calc R . .
H3B H 0.4260 1.1079 0.0149 0.067 Uiso 1 1 calc R . .
H3C H 0.5656 1.1455 0.0174 0.067 Uiso 1 1 calc R . .
C31 C 0.6410(9) 1.2836(10) 0.2978(3) 0.055(3) Uani 1 1 d . . .
H26A H 0.5817 1.2677 0.3213 0.082 Uiso 1 1 calc R . .
H26B H 0.6507 1.3514 0.2795 0.082 Uiso 1 1 calc R . .
H26C H 0.7188 1.3040 0.3112 0.082 Uiso 1 1 calc R . .
C75 C 0.3894(10) 0.6557(11) 0.1465(3) 0.057(3) Uani 1 1 d . . .
H28 H 0.3836 0.5885 0.1308 0.069 Uiso 1 1 calc R . .
C29 C 0.5902(9) 1.1186(10) 0.1059(3) 0.052(3) Uani 1 1 d . . .
H29A H 0.6550 1.1186 0.0885 0.077 Uiso 1 1 calc R . .
H29B H 0.5746 1.0688 0.1325 0.077 Uiso 1 1 calc R . .
H29C H 0.6145 1.2016 0.1146 0.077 Uiso 1 1 calc R . .
C76 C 0.6087(11) 0.7616(14) 0.1649(3) 0.077(4) Uani 1 1 d . . .
H30A H 0.6478 0.7999 0.1369 0.116 Uiso 1 1 calc R . .
H30B H 0.6019 0.6818 0.1670 0.116 Uiso 1 1 calc R . .
H30C H 0.6573 0.8121 0.1898 0.116 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O13 P1 O11 112.8(3) . . ?
O13 P1 O12 109.6(3) . . ?
O11 P1 O12 112.5(3) . . ?
O13 P1 C1 108.1(4) . . ?
O11 P1 C1 109.1(4) . . ?
O12 P1 C1 104.2(4) . . ?
O22 P2 O21 113.3(3) . . ?
O22 P2 O23 112.1(3) . . ?
O21 P2 O23 108.2(3) . . ?
O22 P2 C2 111.5(4) . . ?
O21 P2 C2 107.1(4) . . ?
O23 P2 C2 104.2(3) . . ?
O34 Al3 O12 111.5(3) . . ?
O34 Al3 O31 108.3(3) . . ?
O12 Al3 O31 111.3(3) . . ?
O34 Al3 O51 108.6(3) . 3_465 ?
O12 Al3 O51 109.4(3) . 3_465 ?
O31 Al3 O51 107.5(3) . 3_465 ?
O61 P6 O63 112.3(3) . . ?
O61 P6 O62 110.4(3) . . ?
O63 P6 O62 109.1(3) . . ?
O61 P6 C6 110.6(4) . . ?
O63 P6 C6 106.6(3) . . ?
O62 P6 C6 107.6(4) . . ?
O23 Al2 O17 107.0(3) . . ?
O23 Al2 O52 113.3(3) . . ?
O17 Al2 O52 110.1(3) . . ?
O23 Al2 O63 106.8(3) . . ?
O17 Al2 O63 113.1(3) . . ?
O52 Al2 O63 106.7(3) . . ?
O32 P3 O31 112.6(3) . . ?
O32 P3 O33 115.0(3) . . ?
O31 P3 O33 107.4(3) . . ?
O32 P3 C3 108.2(4) . . ?
O31 P3 C3 106.8(3) . . ?
O33 P3 C3 106.3(4) . . ?
O15 P4 O26 113.3(3) . . ?
O15 P4 O17 110.6(3) . . ?
O26 P4 O17 111.1(3) . . ?
O15 P4 C4 108.4(4) . . ?
O26 P4 C4 109.3(4) . . ?
O17 P4 C4 103.7(3) . . ?
O53 P5 O52 112.2(3) . . ?
O53 P5 O51 112.7(3) . . ?
O52 P5 O51 109.6(3) . . ?
O53 P5 C5 109.7(3) . . ?
O52 P5 C5 106.9(3) . . ?
O51 P5 C5 105.4(4) . . ?
O15 Al6 O13 93.3(3) . . ?
O15 Al6 O61 89.2(3) . . ?
O13 Al6 O61 177.2(3) . . ?
O15 Al6 O32 175.7(3) . . ?
O13 Al6 O32 91.0(3) . . ?
O61 Al6 O32 86.6(3) . . ?
O15 Al6 F9 92.1(2) . . ?
O13 Al6 F9 89.7(2) . . ?
O61 Al6 F9 91.6(2) . . ?
O32 Al6 F9 88.6(2) . . ?
O15 Al6 N73 90.2(3) . . ?
O13 Al6 N73 88.5(3) . . ?
O61 Al6 N73 90.1(3) . . ?
O32 Al6 N73 89.3(3) . . ?
F9 Al6 N73 177.2(3) . . ?
O1 Al8 O21 108.6(3) . . ?
O1 Al8 O33 107.1(3) . . ?
O21 Al8 O33 112.7(3) . . ?
O1 Al8 O62 107.9(3) . . ?
O21 Al8 O62 110.9(3) . . ?
O33 Al8 O62 109.3(3) . . ?
Al1 F9 Al6 136.2(3) . . ?
C2 C23 H10A 109.5 . . ?
C2 C23 H10B 109.5 . . ?
H10A C23 H10B 109.5 . . ?
C2 C23 H10C 109.5 . . ?
H10A C23 H10C 109.5 . . ?
H10B C23 H10C 109.5 . . ?
Al8 O1 H11 109.5 . . ?
P3 O31 Al3 138.3(4) . . ?
P1 O12 Al3 146.5(4) . . ?
P5 O53 Al1 157.0(4) . 2_674 ?
P4 O15 Al6 133.6(4) . . ?
P3 O33 Al8 149.1(4) . . ?
P4 O17 Al2 142.1(4) . . ?
P2 O22 Al1 139.8(4) . . ?
C2 C22 H19A 109.5 . . ?
C2 C22 H19B 109.5 . . ?
H19A C22 H19B 109.5 . . ?
C2 C22 H19C 109.5 . . ?
H19A C22 H19C 109.5 . . ?
H19B C22 H19C 109.5 . . ?
P5 O52 Al2 150.1(3) . . ?
P1 O11 Al1 131.4(4) . . ?
P3 O32 Al6 138.3(3) . . ?
P1 O13 Al6 129.8(4) . . ?
C41 C4 C42 109.7(8) . . ?
C41 C4 C43 108.3(7) . . ?
C42 C4 C43 107.4(7) . . ?
C41 C4 P4 111.6(6) . . ?
C42 C4 P4 110.9(6) . . ?
C43 C4 P4 108.8(6) . . ?
P4 O26 Al1 135.4(4) . . ?
C29 C6 C61 109.6(8) . . ?
C29 C6 C63 109.6(8) . . ?
C61 C6 C63 108.5(7) . . ?
C29 C6 P6 111.1(5) . . ?
C61 C6 P6 108.8(6) . . ?
C63 C6 P6 109.2(7) . . ?
P5 O51 Al3 132.9(3) . 2_674 ?
P6 O61 Al6 171.7(4) . . ?
P2 O21 Al8 147.8(3) . . ?
C2 C21 H32A 109.5 . . ?
C2 C21 H32B 109.5 . . ?
H32A C21 H32B 109.5 . . ?
C2 C21 H32C 109.5 . . ?
H32A C21 H32C 109.5 . . ?
H32B C21 H32C 109.5 . . ?
C23 C2 C21 109.1(7) . . ?
C23 C2 C22 110.3(6) . . ?
C21 C2 C22 109.1(7) . . ?
C23 C2 P2 109.5(6) . . ?
C21 C2 P2 110.2(6) . . ?
C22 C2 P2 108.5(6) . . ?
F9 Al1 O11 88.2(2) . . ?
F9 Al1 O22 90.0(2) . . ?
O11 Al1 O22 175.5(3) . . ?
F9 Al1 O53 96.4(2) . 3_465 ?
O11 Al1 O53 89.3(2) . 3_465 ?
O22 Al1 O53 86.9(2) . 3_465 ?
F9 Al1 O26 89.8(2) . . ?
O11 Al1 O26 93.0(2) . . ?
O22 Al1 O26 91.1(2) . . ?
O53 Al1 O26 173.5(3) 3_465 . ?
F9 Al1 N83 173.3(3) . . ?
O11 Al1 N83 88.6(3) . . ?
O22 Al1 N83 93.6(3) . . ?
O53 Al1 N83 89.4(3) 3_465 . ?
O26 Al1 N83 84.6(3) . . ?
Al3 O34 H34 109.5 . . ?
P6 O63 Al2 130.7(3) . . ?
P6 O62 Al8 129.0(3) . . ?
P2 O23 Al2 155.6(4) . . ?
C82 N83 C84 103.5(7) . . ?
C82 N83 Al1 124.5(6) . . ?
C84 N83 Al1 131.9(6) . . ?
C72 N73 C74 104.7(8) . . ?
C72 N73 Al6 128.1(6) . . ?
C74 N73 Al6 127.2(7) . . ?
C31 C3 C33 110.0(8) . . ?
C31 C3 C20 109.4(7) . . ?
C33 C3 C20 108.4(7) . . ?
C31 C3 P3 110.0(6) . . ?
C33 C3 P3 110.6(6) . . ?
C20 C3 P3 108.3(6) . . ?
C4 C42 H18A 109.5 . . ?
C4 C42 H18B 109.5 . . ?
H18A C42 H18B 109.5 . . ?
C4 C42 H18C 109.5 . . ?
H18A C42 H18C 109.5 . . ?
H18B C42 H18C 109.5 . . ?
C4 C43 H6A 109.5 . . ?
C4 C43 H6B 109.5 . . ?
H6A C43 H6B 109.5 . . ?
C4 C43 H6C 109.5 . . ?
H6A C43 H6C 109.5 . . ?
H6B C43 H6C 109.5 . . ?
C82 N81 C85 107.5(7) . . ?
C82 N81 C86 126.3(8) . . ?
C85 N81 C86 126.0(8) . . ?
C84 C85 N81 106.0(8) . . ?
C84 C85 H2 127.0 . . ?
N81 C85 H2 127.0 . . ?
C72 N71 C75 109.6(9) . . ?
C72 N71 C76 126.0(10) . . ?
C75 N71 C76 124.1(9) . . ?
C51 C5 C52 108.9(7) . . ?
C51 C5 C53 108.3(7) . . ?
C52 C5 C53 111.7(7) . . ?
C51 C5 P5 109.7(6) . . ?
C52 C5 P5 109.4(6) . . ?
C53 C5 P5 108.9(6) . . ?
N81 C82 N83 112.6(8) . . ?
N81 C82 H17 123.7 . . ?
N83 C82 H17 123.7 . . ?
N73 C72 N71 110.6(9) . . ?
N73 C72 H21 124.7 . . ?
N71 C72 H21 124.7 . . ?
C85 C84 N83 110.3(8) . . ?
C85 C84 H7 124.8 . . ?
N83 C84 H7 124.8 . . ?
C1 C12 H8A 109.5 . . ?
C1 C12 H8B 109.5 . . ?
H8A C12 H8B 109.5 . . ?
C1 C12 H8C 109.5 . . ?
H8A C12 H8C 109.5 . . ?
H8B C12 H8C 109.5 . . ?
C4 C41 H9A 109.5 . . ?
C4 C41 H9B 109.5 . . ?
H9A C41 H9B 109.5 . . ?
C4 C41 H9C 109.5 . . ?
H9A C41 H9C 109.5 . . ?
H9B C41 H9C 109.5 . . ?
C13 C1 C12 109.3(8) . . ?
C13 C1 C11 110.6(8) . . ?
C12 C1 C11 110.1(7) . . ?
C13 C1 P1 109.4(6) . . ?
C12 C1 P1 109.1(6) . . ?
C11 C1 P1 108.3(6) . . ?
C5 C51 H12A 109.5 . . ?
C5 C51 H12B 109.5 . . ?
H12A C51 H12B 109.5 . . ?
C5 C51 H12C 109.5 . . ?
H12A C51 H12C 109.5 . . ?
H12B C51 H12C 109.5 . . ?
C3 C33 H13A 109.5 . . ?
C3 C33 H13B 109.5 . . ?
H13A C33 H13B 109.5 . . ?
C3 C33 H13C 109.5 . . ?
H13A C33 H13C 109.5 . . ?
H13B C33 H13C 109.5 . . ?
C5 C53 H14A 109.5 . . ?
C5 C53 H14B 109.5 . . ?
H14A C53 H14B 109.5 . . ?
C5 C53 H14C 109.5 . . ?
H14A C53 H14C 109.5 . . ?
H14B C53 H14C 109.5 . . ?
C5 C52 H15A 109.5 . . ?
C5 C52 H15B 109.5 . . ?
H15A C52 H15B 109.5 . . ?
C5 C52 H15C 109.5 . . ?
H15A C52 H15C 109.5 . . ?
H15B C52 H15C 109.5 . . ?
C1 C11 H16A 109.5 . . ?
C1 C11 H16B 109.5 . . ?
H16A C11 H16B 109.5 . . ?
C1 C11 H16C 109.5 . . ?
H16A C11 H16C 109.5 . . ?
H16B C11 H16C 109.5 . . ?
C1 C13 H22A 109.5 . . ?
C1 C13 H22B 109.5 . . ?
H22A C13 H22B 109.5 . . ?
C1 C13 H22C 109.5 . . ?
H22A C13 H22C 109.5 . . ?
H22B C13 H22C 109.5 . . ?
C75 C74 N73 110.9(10) . . ?
C75 C74 H23 124.6 . . ?
N73 C74 H23 124.6 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N81 C86 H1A 109.5 . . ?
N81 C86 H1B 109.5 . . ?
H1A C86 H1B 109.5 . . ?
N81 C86 H1C 109.5 . . ?
H1A C86 H1C 109.5 . . ?
H1B C86 H1C 109.5 . . ?
C6 C61 H24A 109.5 . . ?
C6 C61 H24B 109.5 . . ?
H24A C61 H24B 109.5 . . ?
C6 C61 H24C 109.5 . . ?
H24A C61 H24C 109.5 . . ?
H24B C61 H24C 109.5 . . ?
C6 C63 H3A 109.5 . . ?
C6 C63 H3B 109.5 . . ?
H3A C63 H3B 109.5 . . ?
C6 C63 H3C 109.5 . . ?
H3A C63 H3C 109.5 . . ?
H3B C63 H3C 109.5 . . ?
C3 C31 H26A 109.5 . . ?
C3 C31 H26B 109.5 . . ?
H26A C31 H26B 109.5 . . ?
C3 C31 H26C 109.5 . . ?
H26A C31 H26C 109.5 . . ?
H26B C31 H26C 109.5 . . ?
N71 C75 C74 104.2(9) . . ?
N71 C75 H28 127.9 . . ?
C74 C75 H28 127.9 . . ?
C6 C29 H29A 109.5 . . ?
C6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N71 C76 H30A 109.5 . . ?
N71 C76 H30B 109.5 . . ?
H30A C76 H30B 109.5 . . ?
N71 C76 H30C 109.5 . . ?
H30A C76 H30C 109.5 . . ?
H30B C76 H30C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O13 1.508(5) . ?
P1 O11 1.516(6) . ?
P1 O12 1.552(6) . ?
P1 C1 1.797(9) . ?
P2 O22 1.501(5) . ?
P2 O21 1.532(6) . ?
P2 O23 1.541(5) . ?
P2 C2 1.797(8) . ?
Al3 O34 1.657(5) . ?
Al3 O12 1.702(6) . ?
Al3 O31 1.730(6) . ?
Al3 O51 1.738(6) 3_465 ?
P6 O61 1.491(5) . ?
P6 O63 1.525(6) . ?
P6 O62 1.546(6) . ?
P6 C6 1.792(9) . ?
Al2 O23 1.721(6) . ?
Al2 O17 1.732(6) . ?
Al2 O52 1.738(5) . ?
Al2 O63 1.743(6) . ?
P3 O32 1.499(6) . ?
P3 O31 1.546(5) . ?
P3 O33 1.546(6) . ?
P3 C3 1.801(9) . ?
P4 O15 1.513(6) . ?
P4 O26 1.517(6) . ?
P4 O17 1.542(5) . ?
P4 C4 1.786(9) . ?
P5 O53 1.501(5) . ?
P5 O52 1.529(5) . ?
P5 O51 1.536(6) . ?
P5 C5 1.794(9) . ?
Al6 O15 1.858(6) . ?
Al6 O13 1.863(6) . ?
Al6 O61 1.872(5) . ?
Al6 O32 1.891(6) . ?
Al6 F9 1.895(5) . ?
Al6 N73 2.001(7) . ?
Al8 O1 1.655(5) . ?
Al8 O21 1.739(6) . ?
Al8 O33 1.744(6) . ?
Al8 O62 1.769(6) . ?
F9 Al1 1.866(5) . ?
C23 C2 1.511(11) . ?
C23 H10A 0.9600 . ?
C23 H10B 0.9600 . ?
C23 H10C 0.9600 . ?
O1 H11 0.8200 . ?
O53 Al1 1.892(5) 2_674 ?
O22 Al1 1.887(6) . ?
C22 C2 1.557(11) . ?
C22 H19A 0.9600 . ?
C22 H19B 0.9600 . ?
C22 H19C 0.9600 . ?
O11 Al1 1.877(6) . ?
C4 C41 1.518(12) . ?
C4 C42 1.521(11) . ?
C4 C43 1.579(11) . ?
O26 Al1 1.899(6) . ?
C6 C29 1.533(12) . ?
C6 C61 1.547(12) . ?
C6 C63 1.546(11) . ?
O51 Al3 1.738(6) 2_674 ?
C21 C2 1.527(10) . ?
C21 H32A 0.9600 . ?
C21 H32B 0.9600 . ?
C21 H32C 0.9600 . ?
Al1 O53 1.892(5) 3_465 ?
Al1 N83 2.009(7) . ?
O34 H34 0.8200 . ?
N83 C82 1.342(10) . ?
N83 C84 1.388(10) . ?
N73 C72 1.318(11) . ?
N73 C74 1.365(12) . ?
C3 C31 1.516(12) . ?
C3 C33 1.529(11) . ?
C3 C20 1.551(12) . ?
C42 H18A 0.9600 . ?
C42 H18B 0.9600 . ?
C42 H18C 0.9600 . ?
C43 H6A 0.9600 . ?
C43 H6B 0.9600 . ?
C43 H6C 0.9600 . ?
N81 C82 1.330(10) . ?
N81 C85 1.367(11) . ?
N81 C86 1.457(11) . ?
C85 C84 1.363(12) . ?
C85 H2 0.9300 . ?
N71 C72 1.320(11) . ?
N71 C75 1.348(13) . ?
N71 C76 1.412(13) . ?
C5 C51 1.534(10) . ?
C5 C52 1.534(11) . ?
C5 C53 1.543(11) . ?
C82 H17 0.9300 . ?
C72 H21 0.9300 . ?
C84 H7 0.9300 . ?
C12 C1 1.539(12) . ?
C12 H8A 0.9600 . ?
C12 H8B 0.9600 . ?
C12 H8C 0.9600 . ?
C41 H9A 0.9600 . ?
C41 H9B 0.9600 . ?
C41 H9C 0.9600 . ?
C1 C13 1.534(12) . ?
C1 C11 1.553(11) . ?
C51 H12A 0.9600 . ?
C51 H12B 0.9600 . ?
C51 H12C 0.9600 . ?
C33 H13A 0.9600 . ?
C33 H13B 0.9600 . ?
C33 H13C 0.9600 . ?
C53 H14A 0.9600 . ?
C53 H14B 0.9600 . ?
C53 H14C 0.9600 . ?
C52 H15A 0.9600 . ?
C52 H15B 0.9600 . ?
C52 H15C 0.9600 . ?
C11 H16A 0.9600 . ?
C11 H16B 0.9600 . ?
C11 H16C 0.9600 . ?
C13 H22A 0.9600 . ?
C13 H22B 0.9600 . ?
C13 H22C 0.9600 . ?
C74 C75 1.351(14) . ?
C74 H23 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C86 H1A 0.9600 . ?
C86 H1B 0.9600 . ?
C86 H1C 0.9600 . ?
C61 H24A 0.9600 . ?
C61 H24B 0.9600 . ?
C61 H24C 0.9600 . ?
C63 H3A 0.9600 . ?
C63 H3B 0.9600 . ?
C63 H3C 0.9600 . ?
C31 H26A 0.9600 . ?
C31 H26B 0.9600 . ?
C31 H26C 0.9600 . ?
C75 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C76 H30A 0.9600 . ?
C76 H30B 0.9600 . ?
C76 H30C 0.9600 . ?
