#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:01:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180119 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/17/7101727.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_7101727
loop_
_publ_author_name
'Sañudo, E Carolina'
'Muryn, Christopher A'
'Helliwell, Madeleine A'
'Timco, Grigore A'
'Wernsdorfer, Wolfgang'
'Winpenny, Richard E P'
_publ_section_title
;
 Al, Ga and In heterometallic wheels and their by-products.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              801
_journal_page_last               803
_journal_paper_doi               10.1039/b613877b
_journal_year                    2007
_chemical_formula_sum            'C344 H640 Al28 F32 N4 Ni4 O128'
_chemical_formula_weight         8478.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 111.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   26.016(5)
_cell_length_b                   20.219(4)
_cell_length_c                   25.896(5)
_cell_measurement_reflns_used    4385
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.1
_cell_volume                     12717(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8460
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41490
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.9864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhomdoid
_exptl_crystal_F_000             4520
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         11236
_refine_ls_number_restraints     4357
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.1184
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+137.3562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3005
_refine_ls_wR_factor_ref         0.3047
_reflns_number_gt                10010
_reflns_number_total             11236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613877b.txt
_cod_data_source_block           new1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7101727
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.0000 -0.19574(10) 0.2500 0.0387(5) Uani 0.87 2 d SPD . .
Al3 Al 0.16849(6) 0.02060(8) 0.35189(7) 0.0470(4) Uani 0.88 1 d PD . .
Al5 Al 0.0000 0.23550(10) 0.2500 0.0500(6) Uani 0.87 2 d SPD . .
Ni1 Ni 0.0000 -0.19574(10) 0.2500 0.0387(5) Uani 0.13 2 d SP . .
Ni3 Ni 0.16849(6) 0.02060(8) 0.35189(7) 0.0470(4) Uani 0.13 1 d P . .
Ni5 Ni 0.0000 0.23550(10) 0.2500 0.0500(6) Uani 0.13 2 d SP . .
F1 F 0.05347(11) -0.12942(14) 0.26522(12) 0.0352(7) Uani 1 1 d D A .
F2 F 0.11266(11) -0.04081(13) 0.33428(12) 0.0316(6) Uani 1 1 d D A .
F3 F 0.12147(11) 0.08252(14) 0.30667(11) 0.0307(6) Uani 1 1 d D B .
Al2 Al 0.1249(2) -0.1310(3) 0.3157(2) 0.0270(11) Uani 0.44 1 d PD A 1
Al4 Al 0.1223(3) 0.1741(3) 0.3148(2) 0.0313(14) Uani 0.44 1 d PD B 1
Ni2 Ni 0.1249(2) -0.1310(3) 0.3157(2) 0.0270(11) Uani 0.06 1 d P A 1
Ni4 Ni 0.1223(3) 0.1741(3) 0.3148(2) 0.0313(14) Uani 0.06 1 d P B 1
F4 F 0.0459(5) 0.1741(12) 0.2983(15) 0.028(6) Uani 0.50 1 d PDU B 1
O1 O 0.0507(4) -0.2658(5) 0.2750(4) 0.042(3) Uani 0.50 1 d PDU A 1
O2 O 0.1338(4) -0.2199(5) 0.2981(5) 0.055(3) Uani 0.50 1 d PDU A 1
C1 C 0.1015(5) -0.2686(7) 0.2852(11) 0.047(6) Uani 0.50 1 d PDU A 1
C2 C 0.1287(7) -0.3360(8) 0.2885(9) 0.072(7) Uani 0.50 1 d PDU A 1
C3 C 0.1801(10) -0.3279(16) 0.2751(15) 0.181(17) Uani 0.50 1 d PDU A 1
H3A H 0.1870 -0.3679 0.2587 0.217 Uiso 0.50 1 calc PR A 1
H3B H 0.2108 -0.3188 0.3085 0.217 Uiso 0.50 1 calc PR A 1
H3C H 0.1753 -0.2919 0.2497 0.217 Uiso 0.50 1 calc PR A 1
C4 C 0.0893(13) -0.3823(12) 0.2473(12) 0.123(13) Uani 0.50 1 d PDU A 1
H4A H 0.0559 -0.3858 0.2550 0.147 Uiso 0.50 1 calc PR A 1
H4B H 0.1059 -0.4253 0.2502 0.147 Uiso 0.50 1 calc PR A 1
H4C H 0.0810 -0.3654 0.2106 0.147 Uiso 0.50 1 calc PR A 1
C5 C 0.1428(13) -0.3629(14) 0.3462(10) 0.157(15) Uani 0.50 1 d PDU A 1
H5A H 0.1728 -0.3381 0.3714 0.188 Uiso 0.50 1 calc PR A 1
H5B H 0.1531 -0.4086 0.3470 0.188 Uiso 0.50 1 calc PR A 1
H5C H 0.1113 -0.3592 0.3571 0.188 Uiso 0.50 1 calc PR A 1
O3 O 0.0061(7) -0.1821(8) 0.3248(4) 0.054(5) Uani 0.50 1 d PDU A 1
O4 O 0.0936(4) -0.1575(6) 0.3692(5) 0.043(3) Uani 0.50 1 d PDU A 1
C6 C 0.0468(6) -0.1735(14) 0.3697(5) 0.039(4) Uani 0.50 1 d PDU A 1
C7 C 0.0426(6) -0.1894(9) 0.4254(5) 0.057(5) Uani 0.50 1 d PDU A 1
C8 C 0.0788(12) -0.2494(14) 0.4476(11) 0.109(10) Uani 0.50 1 d PDU A 1
H8A H 0.1146 -0.2415 0.4461 0.131 Uiso 0.50 1 calc PR A 1
H8B H 0.0626 -0.2873 0.4255 0.131 Uiso 0.50 1 calc PR A 1
H8C H 0.0821 -0.2572 0.4852 0.131 Uiso 0.50 1 calc PR A 1
C9 C -0.0160(7) -0.2013(15) 0.4213(9) 0.120(10) Uani 0.50 1 d PDU A 1
H9A H -0.0380 -0.1632 0.4053 0.144 Uiso 0.50 1 calc PR A 1
H9B H -0.0168 -0.2090 0.4575 0.144 Uiso 0.50 1 calc PR A 1
H9C H -0.0304 -0.2392 0.3984 0.144 Uiso 0.50 1 calc PR A 1
C10 C 0.0663(13) -0.1319(13) 0.4651(8) 0.147(12) Uani 0.50 1 d PDU A 1
H10A H 0.1003 -0.1177 0.4619 0.176 Uiso 0.50 1 calc PR A 1
H10B H 0.0730 -0.1461 0.5023 0.176 Uiso 0.50 1 calc PR A 1
H10C H 0.0406 -0.0959 0.4559 0.176 Uiso 0.50 1 calc PR A 1
O5 O 0.1518(4) -0.0991(5) 0.2626(4) 0.036(2) Uani 0.50 1 d PDU A 1
O6 O 0.1957(4) -0.0060(7) 0.2995(5) 0.044(3) Uani 0.50 1 d PDU A 1
C11 C 0.1830(9) -0.0512(9) 0.2645(7) 0.042(4) Uani 0.50 1 d PDU A 1
C12 C 0.2132(4) -0.0453(7) 0.2242(5) 0.052(3) Uani 0.50 1 d PDU A 1
C13 C 0.2746(4) -0.0448(10) 0.2572(6) 0.082(5) Uani 0.50 1 d PDU A 1
H13A H 0.2945 -0.0488 0.2324 0.098 Uiso 0.50 1 calc PR A 1
H13B H 0.2838 -0.0812 0.2827 0.098 Uiso 0.50 1 calc PR A 1
H13C H 0.2845 -0.0040 0.2773 0.098 Uiso 0.50 1 calc PR A 1
C14 C 0.1985(9) 0.0217(9) 0.1957(8) 0.101(7) Uani 0.50 1 d PDU A 1
H14A H 0.2226 0.0310 0.1760 0.121 Uiso 0.50 1 calc PR A 1
H14B H 0.2024 0.0554 0.2229 0.121 Uiso 0.50 1 calc PR A 1
H14C H 0.1611 0.0208 0.1702 0.121 Uiso 0.50 1 calc PR A 1
C15 C 0.1971(9) -0.0989(10) 0.1819(8) 0.114(8) Uani 0.50 1 d PDU A 1
H15A H 0.1996 -0.1409 0.1999 0.137 Uiso 0.50 1 calc PR A 1
H15B H 0.2215 -0.0984 0.1614 0.137 Uiso 0.50 1 calc PR A 1
H15C H 0.1600 -0.0918 0.1571 0.137 Uiso 0.50 1 calc PR A 1
O7 O 0.1948(4) -0.1356(5) 0.3715(4) 0.049(2) Uani 0.50 1 d PDU A 1
O8 O 0.2100(4) -0.0352(4) 0.4104(4) 0.044(2) Uani 0.50 1 d PDU A 1
C16 C 0.2209(7) -0.0963(6) 0.4093(7) 0.039(6) Uani 0.50 1 d PDU A 1
C17 C 0.2691(6) -0.1242(8) 0.4572(6) 0.068(6) Uani 0.50 1 d PDU A 1
C18 C 0.2804(9) -0.1940(8) 0.4434(9) 0.111(8) Uani 0.50 1 d PDU A 1
H18A H 0.2505 -0.2222 0.4428 0.133 Uiso 0.50 1 calc PR A 1
H18B H 0.3139 -0.2096 0.4708 0.133 Uiso 0.50 1 calc PR A 1
H18C H 0.2839 -0.1946 0.4077 0.133 Uiso 0.50 1 calc PR A 1
C19 C 0.2535(12) -0.1224(14) 0.5078(7) 0.128(9) Uani 0.50 1 d PDU A 1
H19A H 0.2181 -0.1429 0.4996 0.154 Uiso 0.50 1 calc PR A 1
H19B H 0.2518 -0.0773 0.5187 0.154 Uiso 0.50 1 calc PR A 1
H19C H 0.2805 -0.1459 0.5374 0.154 Uiso 0.50 1 calc PR A 1
C20 C 0.3188(7) -0.0806(13) 0.4665(15) 0.187(16) Uani 0.50 1 d PDU A 1
H20A H 0.3200 -0.0471 0.4932 0.224 Uiso 0.50 1 calc PR A 1
H20B H 0.3164 -0.0601 0.4323 0.224 Uiso 0.50 1 calc PR A 1
H20C H 0.3517 -0.1069 0.4801 0.224 Uiso 0.50 1 calc PR A 1
O9 O 0.2242(4) 0.0821(4) 0.3832(4) 0.038(2) Uani 0.50 1 d PDU B 1
O10 O 0.1984(3) 0.1758(4) 0.3356(4) 0.043(2) Uani 0.50 1 d PDU B 1
C21 C 0.2349(5) 0.1372(7) 0.3661(9) 0.040(6) Uani 0.50 1 d PDU B 1
C22 C 0.2935(6) 0.1634(10) 0.3917(9) 0.074(8) Uani 0.50 1 d PDU B 1
C23 C 0.2995(12) 0.1911(19) 0.4480(11) 0.190(17) Uani 0.50 1 d PDU B 1
H23A H 0.2770 0.2299 0.4434 0.228 Uiso 0.50 1 calc PR B 1
H23B H 0.3373 0.2025 0.4678 0.228 Uiso 0.50 1 calc PR B 1
H23C H 0.2879 0.1585 0.4686 0.228 Uiso 0.50 1 calc PR B 1
C24 C 0.3354(10) 0.1091(15) 0.3988(15) 0.189(19) Uani 0.50 1 d PDU B 1
H24A H 0.3193 0.0672 0.4018 0.226 Uiso 0.50 1 calc PR B 1
H24B H 0.3668 0.1171 0.4316 0.226 Uiso 0.50 1 calc PR B 1
H24C H 0.3466 0.1085 0.3673 0.226 Uiso 0.50 1 calc PR B 1
C25 C 0.3031(13) 0.2165(17) 0.3556(15) 0.24(2) Uani 0.50 1 d PDU B 1
H25A H 0.2921 0.2006 0.3182 0.291 Uiso 0.50 1 calc PR B 1
H25B H 0.3415 0.2277 0.3687 0.291 Uiso 0.50 1 calc PR B 1
H25C H 0.2820 0.2549 0.3567 0.291 Uiso 0.50 1 calc PR B 1
O11 O 0.1343(4) 0.0501(5) 0.4053(4) 0.039(2) Uani 0.50 1 d PDU B 1
O12 O 0.1253(5) 0.1596(5) 0.3884(4) 0.036(2) Uani 0.50 1 d PDU B 1
C26 C 0.1277(10) 0.1093(6) 0.4186(6) 0.031(4) Uani 0.50 1 d PDU B 1
C27 C 0.1281(6) 0.1229(7) 0.4768(5) 0.052(4) Uani 0.50 1 d PDU B 1
C28 C 0.1880(7) 0.1353(13) 0.5124(9) 0.079(7) Uani 0.50 1 d PDU B 1
H28A H 0.1905 0.1477 0.5490 0.095 Uiso 0.50 1 calc PR B 1
H28B H 0.2024 0.1703 0.4965 0.095 Uiso 0.50 1 calc PR B 1
H28C H 0.2090 0.0958 0.5142 0.095 Uiso 0.50 1 calc PR B 1
C29 C 0.1054(10) 0.0647(8) 0.4982(7) 0.091(6) Uani 0.50 1 d PDU B 1
H29A H 0.0991 0.0773 0.5311 0.109 Uiso 0.50 1 calc PR B 1
H29B H 0.1314 0.0289 0.5065 0.109 Uiso 0.50 1 calc PR B 1
H29C H 0.0714 0.0507 0.4705 0.109 Uiso 0.50 1 calc PR B 1
C30 C 0.0945(8) 0.1844(8) 0.4765(8) 0.090(6) Uani 0.50 1 d PDU B 1
H30A H 0.0563 0.1757 0.4560 0.107 Uiso 0.50 1 calc PR B 1
H30B H 0.1068 0.2202 0.4595 0.107 Uiso 0.50 1 calc PR B 1
H30C H 0.0991 0.1961 0.5138 0.107 Uiso 0.50 1 calc PR B 1
O13 O 0.1147(4) 0.1848(5) 0.2402(4) 0.033(2) Uani 0.50 1 d PDU B 1
O14 O 0.0389(5) 0.2479(6) 0.2047(6) 0.050(4) Uani 0.50 1 d PDU B 1
C31 C 0.0824(7) 0.2222(9) 0.2045(6) 0.041(4) Uani 0.50 1 d PDU B 1
C32 C 0.0928(5) 0.2425(5) 0.1527(5) 0.052(3) Uani 0.50 1 d PDU B 1
C33 C 0.1025(6) 0.3168(5) 0.1575(7) 0.068(4) Uani 0.50 1 d PDU B 1
H33A H 0.1325 0.3265 0.1912 0.081 Uiso 0.50 1 calc PR B 1
H33B H 0.0698 0.3386 0.1577 0.081 Uiso 0.50 1 calc PR B 1
H33C H 0.1113 0.3321 0.1265 0.081 Uiso 0.50 1 calc PR B 1
C34 C 0.0418(7) 0.2271(10) 0.1021(5) 0.080(5) Uani 0.50 1 d PDU B 1
H34A H 0.0470 0.2433 0.0695 0.096 Uiso 0.50 1 calc PR B 1
H34B H 0.0103 0.2482 0.1059 0.096 Uiso 0.50 1 calc PR B 1
H34C H 0.0361 0.1801 0.0991 0.096 Uiso 0.50 1 calc PR B 1
C35 C 0.1413(8) 0.2062(10) 0.1489(8) 0.105(7) Uani 0.50 1 d PDU B 1
H35A H 0.1734 0.2167 0.1804 0.126 Uiso 0.50 1 calc PR B 1
H35B H 0.1470 0.2190 0.1157 0.126 Uiso 0.50 1 calc PR B 1
H35C H 0.1345 0.1594 0.1481 0.126 Uiso 0.50 1 calc PR B 1
O15 O 0.1235(4) 0.2645(4) 0.3286(4) 0.044(2) Uani 0.50 1 d PDU B 1
O16 O 0.0366(3) 0.2985(5) 0.3061(4) 0.041(2) Uani 0.50 1 d PDU B 1
C36 C 0.0878(5) 0.3062(7) 0.3291(8) 0.052(7) Uani 0.50 1 d PDU B 1
C37 C 0.1084(6) 0.3738(7) 0.3546(7) 0.044(5) Uani 0.50 1 d PDU B 1
C38 C 0.1697(6) 0.3717(10) 0.3866(8) 0.060(5) Uani 0.50 1 d PDU B 1
H38A H 0.1828 0.4156 0.3983 0.072 Uiso 0.50 1 calc PR B 1
H38B H 0.1882 0.3543 0.3634 0.072 Uiso 0.50 1 calc PR B 1
H38C H 0.1770 0.3438 0.4184 0.072 Uiso 0.50 1 calc PR B 1
C39 C 0.0778(9) 0.3893(15) 0.3928(11) 0.110(11) Uani 0.50 1 d PDU B 1
H39A H 0.0396 0.3961 0.3714 0.132 Uiso 0.50 1 calc PR B 1
H39B H 0.0929 0.4286 0.4135 0.132 Uiso 0.50 1 calc PR B 1
H39C H 0.0816 0.3530 0.4177 0.132 Uiso 0.50 1 calc PR B 1
C40 C 0.0961(12) 0.4245(12) 0.3087(11) 0.139(15) Uani 0.50 1 d PDU B 1
H40A H 0.0587 0.4196 0.2840 0.167 Uiso 0.50 1 calc PR B 1
H40B H 0.1205 0.4178 0.2888 0.167 Uiso 0.50 1 calc PR B 1
H40C H 0.1014 0.4681 0.3244 0.167 Uiso 0.50 1 calc PR B 1
Al2A Al 0.1182(2) -0.1325(3) 0.3304(2) 0.0291(12) Uani 0.44 1 d PD A 2
Al4A Al 0.1192(3) 0.1711(3) 0.3313(2) 0.0295(13) Uani 0.44 1 d PD B 2
Ni2A Ni 0.1182(2) -0.1325(3) 0.3304(2) 0.0291(12) Uani 0.06 1 d P A 2
Ni4A Ni 0.1192(3) 0.1711(3) 0.3313(2) 0.0295(13) Uani 0.06 1 d P B 2
F4A F 0.0435(5) 0.1666(12) 0.2901(15) 0.020(4) Uani 0.50 1 d PDU B 2
O1A O 0.0557(4) -0.2594(5) 0.2540(4) 0.037(2) Uani 0.50 1 d PDU A 2
O2A O 0.1278(4) -0.2233(4) 0.3260(5) 0.051(3) Uani 0.50 1 d PDU A 2
C1A C 0.1032(6) -0.2657(7) 0.2902(9) 0.039(6) Uani 0.50 1 d PDU A 2
C2A C 0.1286(6) -0.3347(7) 0.2961(8) 0.056(5) Uani 0.50 1 d PDU A 2
C3A C 0.1902(7) -0.3287(14) 0.3147(13) 0.120(10) Uani 0.50 1 d PDU A 2
H3A1 H 0.1999 -0.3081 0.2860 0.144 Uiso 0.50 1 calc PR A 2
H3A2 H 0.2064 -0.3719 0.3223 0.144 Uiso 0.50 1 calc PR A 2
H3A3 H 0.2035 -0.3022 0.3476 0.144 Uiso 0.50 1 calc PR A 2
C4A C 0.1056(13) -0.3720(13) 0.2420(11) 0.111(10) Uani 0.50 1 d PDU A 2
H4A1 H 0.0661 -0.3723 0.2297 0.134 Uiso 0.50 1 calc PR A 2
H4A2 H 0.1190 -0.4167 0.2473 0.134 Uiso 0.50 1 calc PR A 2
H4A3 H 0.1169 -0.3508 0.2147 0.134 Uiso 0.50 1 calc PR A 2
C5A C 0.1129(9) -0.3706(11) 0.3395(11) 0.083(7) Uani 0.50 1 d PDU A 2
H5A1 H 0.1276 -0.3473 0.3740 0.100 Uiso 0.50 1 calc PR A 2
H5A2 H 0.1275 -0.4147 0.3440 0.100 Uiso 0.50 1 calc PR A 2
H5A3 H 0.0735 -0.3725 0.3280 0.100 Uiso 0.50 1 calc PR A 2
O3A O 0.0050(8) -0.2070(7) 0.3235(4) 0.049(4) Uani 0.50 1 d PDU A 2
O4A O 0.0749(4) -0.1434(6) 0.3752(5) 0.035(2) Uani 0.50 1 d PDU A 2
C6A C 0.0348(8) -0.1813(12) 0.3685(6) 0.036(4) Uani 0.50 1 d PDU A 2
C7A C 0.0221(6) -0.2030(7) 0.4190(5) 0.043(4) Uani 0.50 1 d PDU A 2
C8A C 0.0626(12) -0.2575(13) 0.4461(13) 0.128(13) Uani 0.50 1 d PDU A 2
H8A1 H 0.0568 -0.2942 0.4211 0.154 Uiso 0.50 1 calc PR A 2
H8A2 H 0.0573 -0.2716 0.4793 0.154 Uiso 0.50 1 calc PR A 2
H8A3 H 0.0995 -0.2412 0.4552 0.154 Uiso 0.50 1 calc PR A 2
C9A C -0.0370(8) -0.2269(14) 0.4009(9) 0.097(8) Uani 0.50 1 d PDU A 2
H9A1 H -0.0615 -0.1908 0.3849 0.116 Uiso 0.50 1 calc PR A 2
H9A2 H -0.0442 -0.2436 0.4324 0.116 Uiso 0.50 1 calc PR A 2
H9A3 H -0.0428 -0.2615 0.3741 0.116 Uiso 0.50 1 calc PR A 2
C10A C 0.0302(9) -0.1451(8) 0.4581(8) 0.075(5) Uani 0.50 1 d PDU A 2
H10D H 0.0285 -0.1603 0.4926 0.090 Uiso 0.50 1 calc PR A 2
H10E H 0.0017 -0.1130 0.4421 0.090 Uiso 0.50 1 calc PR A 2
H10F H 0.0654 -0.1252 0.4644 0.090 Uiso 0.50 1 calc PR A 2
O5A O 0.1608(4) -0.1179(5) 0.2860(4) 0.038(2) Uani 0.50 1 d PDU A 2
O6A O 0.1760(5) -0.0096(7) 0.2854(5) 0.045(4) Uani 0.50 1 d PDU A 2
C11A C 0.1781(9) -0.0679(7) 0.2674(7) 0.036(4) Uani 0.50 1 d PDU A 2
C12A C 0.2020(5) -0.0835(6) 0.2227(5) 0.054(3) Uani 0.50 1 d PDU A 2
C13A C 0.2506(7) -0.1301(10) 0.2468(7) 0.095(6) Uani 0.50 1 d PDU A 2
H13D H 0.2662 -0.1399 0.2193 0.114 Uiso 0.50 1 calc PR A 2
H13E H 0.2383 -0.1703 0.2584 0.114 Uiso 0.50 1 calc PR A 2
H13F H 0.2779 -0.1095 0.2781 0.114 Uiso 0.50 1 calc PR A 2
C14A C 0.2177(10) -0.0212(8) 0.2008(10) 0.111(8) Uani 0.50 1 d PDU A 2
H14D H 0.2419 0.0044 0.2310 0.133 Uiso 0.50 1 calc PR A 2
H14E H 0.1852 0.0041 0.1817 0.133 Uiso 0.50 1 calc PR A 2
H14F H 0.2362 -0.0320 0.1758 0.133 Uiso 0.50 1 calc PR A 2
C15A C 0.1585(7) -0.1189(10) 0.1744(6) 0.091(6) Uani 0.50 1 d PDU A 2
H15D H 0.1286 -0.0892 0.1566 0.109 Uiso 0.50 1 calc PR A 2
H15E H 0.1449 -0.1567 0.1881 0.109 Uiso 0.50 1 calc PR A 2
H15F H 0.1747 -0.1332 0.1483 0.109 Uiso 0.50 1 calc PR A 2
O7A O 0.1813(3) -0.1329(5) 0.3955(4) 0.045(2) Uani 0.50 1 d PDU A 2
O8A O 0.2243(4) -0.0393(4) 0.3905(4) 0.039(2) Uani 0.50 1 d PDU A 2
C16A C 0.2211(7) -0.0935(7) 0.4135(8) 0.040(6) Uani 0.50 1 d PDU A 2
C17A C 0.2724(6) -0.1150(8) 0.4611(6) 0.066(6) Uani 0.50 1 d PDU A 2
C18A C 0.3130(10) -0.141(2) 0.4368(11) 0.222(18) Uani 0.50 1 d PDU A 2
H18D H 0.3409 -0.1663 0.4643 0.266 Uiso 0.50 1 calc PR A 2
H18E H 0.3297 -0.1050 0.4248 0.266 Uiso 0.50 1 calc PR A 2
H18F H 0.2942 -0.1692 0.4058 0.266 Uiso 0.50 1 calc PR A 2
C19A C 0.2570(13) -0.1670(13) 0.4944(11) 0.176(15) Uani 0.50 1 d PDU A 2
H19D H 0.2300 -0.1961 0.4700 0.212 Uiso 0.50 1 calc PR A 2
H19E H 0.2421 -0.1462 0.5192 0.212 Uiso 0.50 1 calc PR A 2
H19F H 0.2892 -0.1919 0.5153 0.212 Uiso 0.50 1 calc PR A 2
C20A C 0.2975(8) -0.0572(9) 0.4987(9) 0.101(8) Uani 0.50 1 d PDU A 2
H20D H 0.3313 -0.0708 0.5269 0.121 Uiso 0.50 1 calc PR A 2
H20E H 0.2723 -0.0420 0.5157 0.121 Uiso 0.50 1 calc PR A 2
H20F H 0.3048 -0.0219 0.4775 0.121 Uiso 0.50 1 calc PR A 2
O9A O 0.2286(3) 0.0767(4) 0.3572(4) 0.039(2) Uani 0.50 1 d PDU B 2
O10A O 0.1958(3) 0.1764(4) 0.3664(4) 0.045(2) Uani 0.50 1 d PDU B 2
C21A C 0.2341(5) 0.1374(5) 0.3695(10) 0.035(6) Uani 0.50 1 d PDU B 2
C22A C 0.2940(5) 0.1606(7) 0.3893(6) 0.046(5) Uani 0.50 1 d PDU B 2
C23A C 0.3135(9) 0.1595(12) 0.4522(6) 0.084(7) Uani 0.50 1 d PDU B 2
H23D H 0.3506 0.1757 0.4674 0.101 Uiso 0.50 1 calc PR B 2
H23E H 0.3122 0.1150 0.4646 0.101 Uiso 0.50 1 calc PR B 2
H23F H 0.2899 0.1871 0.4643 0.101 Uiso 0.50 1 calc PR B 2
C24A C 0.3274(7) 0.1118(9) 0.3701(9) 0.075(6) Uani 0.50 1 d PDU B 2
H24D H 0.3162 0.1137 0.3306 0.090 Uiso 0.50 1 calc PR B 2
H24E H 0.3214 0.0679 0.3811 0.090 Uiso 0.50 1 calc PR B 2
H24F H 0.3658 0.1227 0.3866 0.090 Uiso 0.50 1 calc PR B 2
C25A C 0.2964(7) 0.2291(6) 0.3679(6) 0.046(3) Uani 0.50 1 d PDU B 2
H25D H 0.2834 0.2283 0.3282 0.055 Uiso 0.50 1 calc PR B 2
H25E H 0.3338 0.2447 0.3820 0.055 Uiso 0.50 1 calc PR B 2
H25F H 0.2737 0.2582 0.3798 0.055 Uiso 0.50 1 calc PR B 2
O11A O 0.1620(4) 0.0486(5) 0.4147(3) 0.036(2) Uani 0.50 1 d PDU B 2
O12A O 0.1106(5) 0.1397(5) 0.3968(4) 0.033(3) Uani 0.50 1 d PDU B 2
C26A C 0.1344(9) 0.0922(9) 0.4277(6) 0.033(4) Uani 0.50 1 d PDU B 2
C27A C 0.1362(5) 0.0898(6) 0.4868(4) 0.037(3) Uani 0.50 1 d PDU B 2
C28A C 0.1941(6) 0.1081(12) 0.5243(9) 0.069(7) Uani 0.50 1 d PDU B 2
H28D H 0.2061 0.1464 0.5098 0.083 Uiso 0.50 1 calc PR B 2
H28E H 0.2185 0.0718 0.5262 0.083 Uiso 0.50 1 calc PR B 2
H28F H 0.1944 0.1178 0.5607 0.083 Uiso 0.50 1 calc PR B 2
C29A C 0.1223(8) 0.0203(7) 0.4995(7) 0.073(5) Uani 0.50 1 d PDU B 2
H29D H 0.0873 0.0075 0.4729 0.087 Uiso 0.50 1 calc PR B 2
H29E H 0.1207 0.0191 0.5359 0.087 Uiso 0.50 1 calc PR B 2
H29F H 0.1502 -0.0097 0.4976 0.087 Uiso 0.50 1 calc PR B 2
C30A C 0.0958(6) 0.1381(8) 0.4957(6) 0.067(4) Uani 0.50 1 d PDU B 2
H30D H 0.1016 0.1812 0.4832 0.081 Uiso 0.50 1 calc PR B 2
H30E H 0.1013 0.1399 0.5344 0.081 Uiso 0.50 1 calc PR B 2
H30F H 0.0589 0.1238 0.4752 0.081 Uiso 0.50 1 calc PR B 2
O13A O 0.1289(4) 0.1993(5) 0.2661(3) 0.035(2) Uani 0.50 1 d PDU B 2
O14A O 0.0452(5) 0.2216(7) 0.2063(6) 0.057(4) Uani 0.50 1 d PDU B 2
C31A C 0.0968(5) 0.2137(13) 0.2174(5) 0.045(4) Uani 0.50 1 d PDU B 2
C32A C 0.1257(6) 0.2257(8) 0.1761(5) 0.067(4) Uani 0.50 1 d PDU B 2
C33A C 0.1619(11) 0.2853(12) 0.1948(8) 0.169(13) Uani 0.50 1 d PDU B 2
H33D H 0.1708 0.3024 0.1645 0.203 Uiso 0.50 1 calc PR B 2
H33E H 0.1952 0.2731 0.2244 0.203 Uiso 0.50 1 calc PR B 2
H33F H 0.1430 0.3186 0.2076 0.203 Uiso 0.50 1 calc PR B 2
C34A C 0.0850(8) 0.2272(15) 0.1180(6) 0.140(11) Uani 0.50 1 d PDU B 2
H34D H 0.0578 0.2606 0.1148 0.168 Uiso 0.50 1 calc PR B 2
H34E H 0.0674 0.1849 0.1087 0.168 Uiso 0.50 1 calc PR B 2
H34F H 0.1038 0.2372 0.0931 0.168 Uiso 0.50 1 calc PR B 2
C35A C 0.1642(10) 0.1676(13) 0.1794(11) 0.153(10) Uani 0.50 1 d PDU B 2
H35D H 0.1735 0.1667 0.1468 0.183 Uiso 0.50 1 calc PR B 2
H35E H 0.1461 0.1270 0.1821 0.183 Uiso 0.50 1 calc PR B 2
H35F H 0.1971 0.1724 0.2114 0.183 Uiso 0.50 1 calc PR B 2
O15A O 0.1161(4) 0.2579(4) 0.3555(4) 0.042(2) Uani 0.50 1 d PDU B 2
O16A O 0.0497(3) 0.3037(4) 0.2848(4) 0.038(2) Uani 0.50 1 d PDU B 2
C36A C 0.0889(5) 0.3076(6) 0.3302(5) 0.032(5) Uani 0.50 1 d PDU B 2
C37A C 0.1031(8) 0.3756(7) 0.3569(8) 0.062(7) Uani 0.50 1 d PDU B 2
C38A C 0.1628(9) 0.3903(15) 0.3676(16) 0.179(17) Uani 0.50 1 d PDU B 2
H38D H 0.1855 0.3584 0.3932 0.215 Uiso 0.50 1 calc PR B 2
H38E H 0.1715 0.4338 0.3830 0.215 Uiso 0.50 1 calc PR B 2
H38F H 0.1694 0.3878 0.3335 0.215 Uiso 0.50 1 calc PR B 2
C39A C 0.0932(16) 0.3738(16) 0.4107(10) 0.147(14) Uani 0.50 1 d PDU B 2
H39D H 0.1022 0.4161 0.4287 0.176 Uiso 0.50 1 calc PR B 2
H39E H 0.1159 0.3403 0.4343 0.176 Uiso 0.50 1 calc PR B 2
H39F H 0.0552 0.3640 0.4036 0.176 Uiso 0.50 1 calc PR B 2
C40A C 0.0664(12) 0.4275(10) 0.3199(13) 0.149(16) Uani 0.50 1 d PDU B 2
H40D H 0.0286 0.4144 0.3098 0.179 Uiso 0.50 1 calc PR B 2
H40E H 0.0753 0.4323 0.2872 0.179 Uiso 0.50 1 calc PR B 2
H40F H 0.0721 0.4690 0.3393 0.179 Uiso 0.50 1 calc PR B 2
C50 C 0.0135(3) 0.0225(5) 0.2061(3) 0.0145(17) Uani 0.50 1 d P . .
H50A H -0.0162 0.0529 0.1874 0.017 Uiso 0.50 1 calc PR C 1
H50B H 0.0458 0.0497 0.2237 0.017 Uiso 0.50 1 calc PR C 1
N1 N 0.0000 -0.0053(8) 0.2500 0.216(11) Uani 1 2 d SU . 1
H1A H 0.0285 -0.0322 0.2672 0.260 Uiso 0.50 1 calc PR . 1
H1B H -0.0285 -0.0322 0.2328 0.260 Uiso 0.50 1 calc PR . 1
C51 C 0.0232(8) -0.0101(8) 0.1670(10) 0.082(6) Uani 0.50 1 d PD . 1
H51A H -0.0094 -0.0363 0.1482 0.098 Uiso 0.50 1 calc PR . 1
H51B H 0.0526 -0.0410 0.1851 0.098 Uiso 0.50 1 calc PR . 1
C52 C 0.0385(11) 0.0249(13) 0.1221(10) 0.061(8) Uani 0.50 1 d PDU . 1
H52A H 0.0708 0.0514 0.1391 0.073 Uiso 0.50 1 calc PR . 1
H52B H 0.0086 0.0527 0.1006 0.073 Uiso 0.50 1 calc PR . 1
H52C H 0.0458 -0.0075 0.0985 0.073 Uiso 0.50 1 calc PR . 1
N1A C 0.0000 0.0428(11) 0.2500 0.235(14) Uani 1 2 d SU . 2
H1A1 H -0.0305 0.0722 0.2316 0.282 Uiso 0.50 1 calc PR . 2
H1A2 H 0.0305 0.0722 0.2684 0.282 Uiso 0.50 1 calc PR . 2
C51A C 0.0227(13) 0.0428(17) 0.1752(13) 0.159(14) Uani 0.50 1 d PD . 2
H51C H 0.0546 0.0699 0.1946 0.190 Uiso 0.50 1 calc PR . 2
H51D H -0.0072 0.0740 0.1593 0.190 Uiso 0.50 1 calc PR . 2
C52A C 0.0348(16) 0.019(2) 0.1249(11) 0.14(2) Uani 0.50 1 d PDU . 2
H52D H 0.0647 -0.0118 0.1363 0.173 Uiso 0.50 1 calc PR . 2
H52E H 0.0446 0.0564 0.1073 0.173 Uiso 0.50 1 calc PR . 2
H52F H 0.0026 -0.0017 0.0993 0.173 Uiso 0.50 1 calc PR . 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'
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'
Ni Ni 0.3393 1.1124 '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
F1 Al1 F1 88.34(19) 2 .
F1 Al1 O3A 94.4(6) 2 .
F1 Al1 O3A 95.6(4) . .
F1 Al1 O3A 95.6(4) 2 2
F1 Al1 O3A 94.4(6) . 2
O3A Al1 O3A 166.0(9) . 2
F1 Al1 O1 171.0(3) 2 .
F1 Al1 O1 95.2(4) . .
O3A Al1 O1 77.0(7) . .
O3A Al1 O1 92.5(5) 2 .
F1 Al1 O1 95.2(4) 2 2
F1 Al1 O1 171.0(3) . 2
O3A Al1 O1 92.5(5) . 2
O3A Al1 O1 77.0(7) 2 2
O1 Al1 O1 82.6(7) . 2
F1 Al1 O3 84.1(4) 2 2
F1 Al1 O3 84.0(6) . 2
O3A Al1 O3 178.5(8) . 2
O3A Al1 O3 15.3(7) 2 2
O1 Al1 O3 104.5(5) . 2
O1 Al1 O3 88.1(6) 2 2
F1 Al1 O3 84.0(6) 2 .
F1 Al1 O3 84.1(4) . .
O3A Al1 O3 15.3(7) . .
O3A Al1 O3 178.5(8) 2 .
O1 Al1 O3 88.1(6) . .
O1 Al1 O3 104.5(5) 2 .
O3 Al1 O3 163.4(9) 2 .
F1 Al1 O1A 88.8(3) 2 2
F1 Al1 O1A 170.4(3) . 2
O3A Al1 O1A 75.5(5) . 2
O3A Al1 O1A 95.0(7) 2 2
O1 Al1 O1A 86.3(3) . 2
O1 Al1 O1A 18.6(3) 2 2
O3 Al1 O1A 104.9(6) 2 2
O3 Al1 O1A 86.4(5) . 2
F1 Al1 O1A 170.4(3) 2 .
F1 Al1 O1A 88.8(3) . .
O3A Al1 O1A 95.0(7) . .
O3A Al1 O1A 75.5(5) 2 .
O1 Al1 O1A 18.6(3) . .
O1 Al1 O1A 86.3(3) 2 .
O3 Al1 O1A 86.4(5) 2 .
O3 Al1 O1A 104.9(6) . .
O1A Al1 O1A 95.4(7) 2 .
O11A Al3 O6 163.8(5) . .
O11A Al3 F2 96.7(4) . .
O6 Al3 F2 95.7(4) . .
O11A Al3 F3 96.0(3) . .
O6 Al3 F3 94.2(5) . .
F2 Al3 F3 90.90(14) . .
O11A Al3 O9 72.8(5) . .
O6 Al3 O9 94.1(5) . .
F2 Al3 O9 169.0(3) . .
F3 Al3 O9 93.4(3) . .
O11A Al3 O8A 91.6(4) . .
O6 Al3 O8A 76.9(6) . .
F2 Al3 O8A 95.0(3) . .
F3 Al3 O8A 169.8(3) . .
O9 Al3 O8A 82.3(4) . .
O11A Al3 O8 70.9(4) . .
O6 Al3 O8 99.1(6) . .
F2 Al3 O8 88.3(3) . .
F3 Al3 O8 166.7(4) . .
O9 Al3 O8 85.3(4) . .
O8A Al3 O8 22.7(3) . .
O11A Al3 O9A 95.1(5) . .
O6 Al3 O9A 72.5(5) . .
F2 Al3 O9A 168.1(3) . .
F3 Al3 O9A 89.0(3) . .
O9 Al3 O9A 22.4(3) . .
O8A Al3 O9A 83.5(4) . .
O8 Al3 O9A 94.6(4) . .
O11A Al3 O6A 179.5(6) . .
O6 Al3 O6A 15.7(5) . .
F2 Al3 O6A 83.5(4) . .
F3 Al3 O6A 84.5(5) . .
O9 Al3 O6A 107.0(5) . .
O8A Al3 O6A 87.9(5) . .
O8 Al3 O6A 108.6(6) . .
O9A Al3 O6A 84.7(5) . .
O11A Al3 O11 19.7(3) . .
O6 Al3 O11 176.4(5) . .
F2 Al3 O11 82.2(3) . .
F3 Al3 O11 82.9(3) . .
O9 Al3 O11 88.3(4) . .
O8A Al3 O11 106.1(4) . .
O8 Al3 O11 83.8(4) . .
O9A Al3 O11 109.5(4) . .
O6A Al3 O11 160.8(5) . .
O14 Al5 O14 164.2(8) . 2
O14 Al5 F4A 95.5(10) . .
O14 Al5 F4A 96.3(13) 2 .
O14 Al5 F4A 96.3(13) . 2
O14 Al5 F4A 95.5(10) 2 2
F4A Al5 F4A 83.0(19) . 2
O14 Al5 F4 91.7(13) . 2
O14 Al5 F4 98.8(11) 2 2
F4A Al5 F4 89.6(3) . 2
F4A Al5 F4 8(3) 2 2
O14 Al5 F4 98.8(11) . .
O14 Al5 F4 91.7(13) 2 .
F4A Al5 F4 8(3) . .
F4A Al5 F4 89.6(3) 2 .
F4 Al5 F4 96(2) 2 .
O14 Al5 O16A 92.0(5) . 2
O14 Al5 O16A 76.3(6) 2 2
F4A Al5 O16A 172.5(10) . 2
F4A Al5 O16A 96.0(9) 2 2
F4 Al5 O16A 90.1(9) 2 2
F4 Al5 O16A 167.2(14) . 2
O14 Al5 O16A 76.3(6) . .
O14 Al5 O16A 92.0(5) 2 .
F4A Al5 O16A 96.0(9) . .
F4A Al5 O16A 172.5(10) 2 .
F4 Al5 O16A 167.2(14) 2 .
F4 Al5 O16A 90.1(9) . .
O16A Al5 O16A 85.9(6) 2 .
O14 Al5 O16 70.1(5) . 2
O14 Al5 O16 99.1(6) 2 2
F4A Al5 O16 164.2(13) . 2
F4A Al5 O16 92.1(12) 2 2
F4 Al5 O16 84.7(12) 2 2
F4 Al5 O16 168.9(10) . 2
O16A Al5 O16 22.8(3) 2 2
O16A Al5 O16 86.9(3) . 2
O14 Al5 O16 99.1(6) . .
O14 Al5 O16 70.1(5) 2 .
F4A Al5 O16 92.1(12) . .
F4A Al5 O16 164.2(13) 2 .
F4 Al5 O16 168.9(10) 2 .
F4 Al5 O16 84.7(12) . .
O16A Al5 O16 86.9(3) 2 .
O16A Al5 O16 22.8(3) . .
O16 Al5 O16 96.4(6) 2 .
O14 Al5 O14A 16.7(5) . .
O14 Al5 O14A 176.4(9) 2 .
F4A Al5 O14A 80.9(12) . .
F4A Al5 O14A 86.5(11) 2 .
F4 Al5 O14A 83.5(11) 2 .
F4 Al5 O14A 85.3(12) . .
O16A Al5 O14A 106.5(5) 2 .
O16A Al5 O14A 86.0(6) . .
O16 Al5 O14A 83.8(5) 2 .
O16 Al5 O14A 107.6(6) . .
O14 Al5 O14A 176.4(9) . 2
O14 Al5 O14A 16.7(5) 2 2
F4A Al5 O14A 86.5(11) . 2
F4A Al5 O14A 80.9(12) 2 2
F4 Al5 O14A 85.3(12) 2 2
F4 Al5 O14A 83.5(11) . 2
O16A Al5 O14A 86.0(6) 2 2
O16A Al5 O14A 106.5(5) . 2
O16 Al5 O14A 107.6(6) 2 2
O16 Al5 O14A 83.8(5) . 2
O14A Al5 O14A 163.2(8) . 2
Al2 F1 Al1 128.3(2) . .
Al2 F1 Al2A 14.36(18) . .
Al1 F1 Al2A 121.1(2) . .
Al3 F2 Al2A 128.0(2) . .
Al3 F2 Al2 120.7(2) . .
Al2A F2 Al2 14.12(18) . .
Al3 F3 Al4 128.6(3) . .
Al3 F3 Al4A 121.1(3) . .
Al4 F3 Al4A 14.1(2) . .
F1 Al2 O5 91.1(4) . .
F1 Al2 O7 174.9(4) . .
O5 Al2 O7 94.0(5) . .
F1 Al2 O2 91.4(4) . .
O5 Al2 O2 92.3(5) . .
O7 Al2 O2 88.3(5) . .
F1 Al2 O4 86.3(4) . .
O5 Al2 O4 175.4(6) . .
O7 Al2 O4 88.6(5) . .
O2 Al2 O4 91.7(6) . .
F1 Al2 F2 86.9(3) . .
O5 Al2 F2 89.8(4) . .
O7 Al2 F2 93.2(4) . .
O2 Al2 F2 177.3(4) . .
O4 Al2 F2 86.2(4) . .
O10 Al4 O15 89.0(5) . .
O10 Al4 F3 91.1(4) . .
O15 Al4 F3 175.5(5) . .
O10 Al4 F4 176.4(14) . .
O15 Al4 F4 89.2(10) . .
F3 Al4 F4 90.4(9) . .
O10 Al4 O13 90.2(5) . .
O15 Al4 O13 94.1(5) . .
F3 Al4 O13 90.3(4) . .
F4 Al4 O13 93.1(12) . .
O10 Al4 O12 93.1(6) . .
O15 Al4 O12 88.1(5) . .
F3 Al4 O12 87.5(4) . .
F4 Al4 O12 83.6(12) . .
O13 Al4 O12 176.0(6) . .
Al5 F4 Al4 121.7(11) . .
C1 O1 Al1 131.4(10) . .
C1 O2 Al2 132.9(10) . .
O1 C1 O2 125.0(13) . .
O1 C1 C2 119.0(11) . .
O2 C1 C2 115.7(11) . .
C5 C2 C3 110.3(11) . .
C5 C2 C4 109.8(10) . .
C3 C2 C4 109.8(11) . .
C5 C2 C1 108.8(10) . .
C3 C2 C1 108.7(10) . .
C4 C2 C1 109.3(10) . .
C6 O3 Al1 133.4(14) . .
C6 O4 Al2 137.7(9) . .
O4 C6 O3 121.0(12) . .
O4 C6 C7 117.5(10) . .
O3 C6 C7 121.2(11) . .
C9 C7 C8 111.9(13) . .
C9 C7 C6 112.4(11) . .
C8 C7 C6 106.4(12) . .
C9 C7 C10 108.9(14) . .
C8 C7 C10 107.9(14) . .
C6 C7 C10 109.2(12) . .
C11 O5 Al2 130.1(9) . .
C11 O6 Al3 133.3(10) . .
O6 C11 O5 126.6(12) . .
O6 C11 C12 112.0(10) . .
O5 C11 C12 121.3(11) . .
C15 C12 C13 112.3(12) . .
C15 C12 C11 111.7(11) . .
C13 C12 C11 108.2(11) . .
C15 C12 C14 109.5(13) . .
C13 C12 C14 107.3(12) . .
C11 C12 C14 107.6(11) . .
C16 O7 Al2 132.3(9) . .
C16 O8 Al3 129.2(9) . .
O7 C16 O8 124.9(11) . .
O7 C16 C17 117.3(10) . .
O8 C16 C17 117.9(10) . .
C19 C17 C18 111.4(14) . .
C19 C17 C20 109.2(15) . .
C18 C17 C20 110.8(14) . .
C19 C17 C16 107.4(12) . .
C18 C17 C16 109.1(10) . .
C20 C17 C16 108.8(12) . .
C21 O9 Al3 132.1(10) . .
C21 O10 Al4 130.8(10) . .
O10 C21 O9 123.5(12) . .
O10 C21 C22 117.9(11) . .
O9 C21 C22 117.7(11) . .
C25 C22 C24 108.6(15) . .
C25 C22 C23 110.6(16) . .
C24 C22 C23 109.4(15) . .
C25 C22 C21 110.0(13) . .
C24 C22 C21 111.5(14) . .
C23 C22 C21 106.8(13) . .
C26 O11 Al3 127.5(10) . .
C26 O12 Al4 135.6(9) . .
O12 C26 O11 124.5(10) . .
O12 C26 C27 116.3(10) . .
O11 C26 C27 118.9(10) . .
C29 C27 C30 109.9(12) . .
C29 C27 C28 110.9(13) . .
C30 C27 C28 109.4(13) . .
C29 C27 C26 110.8(10) . .
C30 C27 C26 110.0(10) . .
C28 C27 C26 105.8(12) . .
C31 O13 Al4 128.4(9) . .
C31 O14 Al5 131.3(9) . .
O14 C31 O13 128.1(11) . .
O14 C31 C32 109.8(10) . .
O13 C31 C32 122.1(11) . .
C35 C32 C31 110.3(10) . .
C35 C32 C33 111.8(11) . .
C31 C32 C33 105.8(11) . .
C35 C32 C34 109.7(12) . .
C31 C32 C34 109.2(10) . .
C33 C32 C34 109.9(11) . .
C36 O15 Al4 134.4(9) . .
C36 O16 Al5 126.7(9) . .
O15 C36 O16 124.8(11) . .
O15 C36 C37 117.2(10) . .
O16 C36 C37 117.7(10) . .
C39 C37 C38 110.3(12) . .
C39 C37 C40 111.2(15) . .
C38 C37 C40 109.6(13) . .
C39 C37 C36 106.3(12) . .
C38 C37 C36 110.4(10) . .
C40 C37 C36 109.0(12) . .
O2A Al2A F2 176.4(5) . .
O2A Al2A O7A 87.5(5) . .
F2 Al2A O7A 90.9(4) . .
O2A Al2A O5A 89.6(5) . .
F2 Al2A O5A 87.2(4) . .
O7A Al2A O5A 91.8(5) . .
O2A Al2A O4A 92.7(6) . .
F2 Al2A O4A 90.5(4) . .
O7A Al2A O4A 88.3(5) . .
O5A Al2A O4A 177.7(6) . .
O2A Al2A F1 94.2(4) . .
F2 Al2A F1 87.4(3) . .
O7A Al2A F1 178.1(5) . .
O5A Al2A F1 88.9(4) . .
O4A Al2A F1 90.9(4) . .
O10A Al4A O15A 87.1(5) . .
O10A Al4A F4A 174.9(12) . .
O15A Al4A F4A 94.2(12) . .
O10A Al4A O13A 87.6(5) . .
O15A Al4A O13A 92.9(5) . .
F4A Al4A O13A 87.4(10) . .
O10A Al4A O12A 91.7(6) . .
O15A Al4A O12A 89.0(5) . .
F4A Al4A O12A 93.2(10) . .
O13A Al4A O12A 177.9(6) . .
O10A Al4A F3 93.5(4) . .
O15A Al4A F3 179.3(5) . .
F4A Al4A F3 85.2(11) . .
O13A Al4A F3 87.4(4) . .
O12A Al4A F3 90.7(4) . .
Al5 F4A Al4A 125.9(11) . .
C1A O1A Al1 129.0(10) . .
C1A O2A Al2A 132.4(9) . .
O2A C1A O1A 125.7(12) . .
O2A C1A C2A 117.5(11) . .
O1A C1A C2A 116.1(11) . .
C3A C2A C4A 111.2(14) . .
C3A C2A C5A 110.0(13) . .
C4A C2A C5A 109.0(14) . .
C3A C2A C1A 109.3(11) . .
C4A C2A C1A 110.5(11) . .
C5A C2A C1A 106.8(11) . .
C2A C3A H3A1 109.5 . .
C2A C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
C2A C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
C2A C4A H4A1 109.5 . .
C2A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C2A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C2A C5A H5A1 109.5 . .
C2A C5A H5A2 109.5 . .
H5A1 C5A H5A2 109.5 . .
C2A C5A H5A3 109.5 . .
H5A1 C5A H5A3 109.5 . .
H5A2 C5A H5A3 109.5 . .
C6A O3A Al1 133.4(11) . .
C6A O4A Al2A 129.2(11) . .
O4A C6A O3A 125.8(13) . .
O4A C6A C7A 118.8(11) . .
O3A C6A C7A 115.2(11) . .
C8A C7A C10A 110.3(14) . .
C8A C7A C9A 111.8(14) . .
C10A C7A C9A 109.5(12) . .
C8A C7A C6A 106.3(12) . .
C10A C7A C6A 109.3(11) . .
C9A C7A C6A 109.6(11) . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7A C9A H9A1 109.5 . .
C7A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C7A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C7A C10A H10D 109.5 . .
C7A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C7A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
C11A O5A Al2A 136.2(8) . .
C11A O6A Al3 131.3(12) . .
O5A C11A O6A 121.9(10) . .
O5A C11A C12A 114.7(10) . .
O6A C11A C12A 123.4(11) . .
C14A C12A C13A 112.3(13) . .
C14A C12A C11A 110.6(10) . .
C13A C12A C11A 108.7(10) . .
C14A C12A C15A 107.9(12) . .
C13A C12A C15A 107.9(12) . .
C11A C12A C15A 109.4(11) . .
C12A C13A H13D 109.5 . .
C12A C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
C12A C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
C12A C14A H14D 109.5 . .
C12A C14A H14E 109.5 . .
H14D C14A H14E 109.5 . .
C12A C14A H14F 109.5 . .
H14D C14A H14F 109.5 . .
H14E C14A H14F 109.5 . .
C12A C15A H15D 109.5 . .
C12A C15A H15E 109.5 . .
H15D C15A H15E 109.5 . .
C12A C15A H15F 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
C16A O7A Al2A 131.9(9) . .
C16A O8A Al3 129.9(10) . .
O7A C16A O8A 123.9(11) . .
O7A C16A C17A 119.2(11) . .
O8A C16A C17A 116.4(11) . .
C19A C17A C18A 111.3(16) . .
C19A C17A C20A 108.3(14) . .
C18A C17A C20A 109.6(15) . .
C19A C17A C16A 109.2(12) . .
C18A C17A C16A 107.7(13) . .
C20A C17A C16A 110.7(11) . .
C17A C18A H18D 109.5 . .
C17A C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
C17A C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C17A C19A H19D 109.5 . .
C17A C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
C17A C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C17A C20A H20D 109.5 . .
C17A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C17A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C21A O9A Al3 128.0(9) . .
C21A O10A Al4A 132.8(9) . .
O10A C21A O9A 125.4(10) . .
O10A C21A C22A 121.4(10) . .
O9A C21A C22A 113.2(9) . .
C25A C22A C24A 112.1(11) . .
C25A C22A C23A 111.5(11) . .
C24A C22A C23A 109.3(12) . .
C25A C22A C21A 109.4(10) . .
C24A C22A C21A 109.0(10) . .
C23A C22A C21A 105.3(11) . .
C22A C23A H23D 109.5 . .
C22A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C22A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C22A C24A H24D 109.5 . .
C22A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
C22A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C22A C25A H25D 109.5 . .
C22A C25A H25E 109.5 . .
H25D C25A H25E 109.5 . .
C22A C25A H25F 109.5 . .
H25D C25A H25F 109.5 . .
H25E C25A H25F 109.5 . .
C26A O11A Al3 135.8(8) . .
C26A O12A Al4A 129.4(10) . .
O11A C26A O12A 124.0(11) . .
O11A C26A C27A 115.8(10) . .
O12A C26A C27A 119.8(10) . .
C30A C27A C29A 109.5(11) . .
C30A C27A C26A 111.3(9) . .
C29A C27A C26A 108.9(10) . .
C30A C27A C28A 109.3(11) . .
C29A C27A C28A 110.3(12) . .
C26A C27A C28A 107.5(11) . .
C27A C28A H28D 109.5 . .
C27A C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C27A C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C27A C29A H29D 109.5 . .
C27A C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C27A C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C27A C30A H30D 109.5 . .
C27A C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C27A C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C31A O13A Al4A 135.1(8) . .
C31A O14A Al5 134.4(12) . .
O13A C31A O14A 120.9(11) . .
O13A C31A C32A 114.7(10) . .
O14A C31A C32A 124.2(11) . .
C34A C32A C33A 116.3(14) . .
C34A C32A C35A 106.5(14) . .
C33A C32A C35A 106.1(14) . .
C34A C32A C31A 111.0(11) . .
C33A C32A C31A 108.2(12) . .
C35A C32A C31A 108.4(12) . .
C32A C33A H33D 109.5 . .
C32A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C32A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C32A C34A H34D 109.5 . .
C32A C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
C32A C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
C32A C35A H35D 109.5 . .
C32A C35A H35E 109.5 . .
H35D C35A H35E 109.5 . .
C32A C35A H35F 109.5 . .
H35D C35A H35F 109.5 . .
H35E C35A H35F 109.5 . .
C36A O15A Al4A 130.8(9) . .
C36A O16A Al5 133.2(8) . .
O16A C36A O15A 123.3(11) . .
O16A C36A C37A 117.8(10) . .
O15A C36A C37A 118.8(11) . .
C39A C37A C38A 109.9(15) . .
C39A C37A C40A 109.0(15) . .
C38A C37A C40A 110.8(15) . .
C39A C37A C36A 107.8(13) . .
C38A C37A C36A 109.1(13) . .
C40A C37A C36A 110.2(12) . .
C37A C38A H38D 109.5 . .
C37A C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
C37A C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C37A C39A H39D 109.5 . .
C37A C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C37A C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C37A C40A H40D 109.5 . .
C37A C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C37A C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
C51A C50 C51 54.5(16) . .
C51A C50 N1A 138(2) . .
C51 C50 N1A 166.9(14) . .
C51A C50 N1 179(2) . .
C51 C50 N1 126.3(11) . .
N1A C50 N1 40.8(9) . .
C51A C50 H50A 73.5 . .
C51 C50 H50A 105.7 . .
N1A C50 H50A 80.3 . .
N1 C50 H50A 105.7 . .
C51A C50 H50B 74.1 . .
C51 C50 H50B 105.7 . .
N1A C50 H50B 83.1 . .
N1 C50 H50B 105.7 . .
H50A C50 H50B 106.2 . .
C50 N1 C50 133.3(15) . 2
C50 N1 H1A 103.9 . .
C50 N1 H1A 103.9 2 .
C50 N1 H1B 103.9 . .
C50 N1 H1B 103.9 2 .
H1A N1 H1B 105.4 . .
C50 C51 C52 122.1(17) . .
C50 C51 H51A 106.8 . .
C52 C51 H51A 106.8 . .
C50 C51 H51B 106.8 . .
C52 C51 H51B 106.8 . .
H51A C51 H51B 106.7 . .
C50 N1A C50 145.1(19) . 2
C50 N1A H1A1 100.6 . .
C50 N1A H1A1 100.6 2 .
C50 N1A H1A2 100.6 . .
C50 N1A H1A2 100.6 2 .
H1A1 N1A H1A2 104.3 . .
C50 C51A C52A 138(4) . .
C50 C51A H51C 102.7 . .
C52A C51A H51C 102.7 . .
C50 C51A H51D 102.7 . .
C52A C51A H51D 102.7 . .
H51C C51A H51D 105.0 . .
C51A C52A H52D 109.5 . .
C51A C52A H52E 109.5 . .
H52D C52A H52E 109.5 . .
C51A C52A H52F 109.5 . .
H52D C52A H52F 109.5 . .
H52E C52A H52F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 F1 1.870(3) 2
Al1 F1 1.870(3) .
Al1 O3A 1.873(10) .
Al1 O3A 1.873(10) 2
Al1 O1 1.884(9) .
Al1 O1 1.884(9) 2
Al1 O3 1.905(10) 2
Al1 O3 1.905(10) .
Al1 O1A 1.912(8) 2
Al1 O1A 1.912(8) .
Al3 O11A 1.785(9) .
Al3 O6 1.820(10) .
Al3 F2 1.840(3) .
Al3 F3 1.846(3) .
Al3 O9 1.862(8) .
Al3 O8A 1.880(8) .
Al3 O8 1.887(8) .
Al3 O9A 1.896(8) .
Al3 O6A 1.902(10) .
Al3 O11 1.985(10) .
Al5 O14 1.821(9) .
Al5 O14 1.821(9) 2
Al5 F4A 1.859(10) .
Al5 F4A 1.859(10) 2
Al5 F4 1.861(11) 2
Al5 F4 1.861(11) .
Al5 O16A 1.884(8) 2
Al5 O16A 1.884(8) .
Al5 O16 1.910(8) 2
Al5 O16 1.910(8) .
Al5 O14A 1.923(11) .
Al5 O14A 1.923(11) 2
F1 Al2 1.851(6) .
F1 Al2A 1.911(6) .
F2 Al2A 1.865(7) .
F2 Al2 1.940(6) .
F3 Al4 1.862(7) .
F3 Al4A 1.909(7) .
Al2 O5 1.868(9) .
Al2 O7 1.876(9) .
Al2 O2 1.889(9) .
Al2 O4 1.917(10) .
Al4 O10 1.857(9) .
Al4 O15 1.861(9) .
Al4 F4 1.876(13) .
Al4 O13 1.883(9) .
Al4 O12 1.901(9) .
O1 C1 1.254(11) .
O2 C1 1.259(11) .
C1 C2 1.525(11) .
C2 C5 1.506(12) .
C2 C3 1.507(12) .
C2 C4 1.511(12) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
O3 C6 1.274(11) .
O4 C6 1.263(12) .
C6 C7 1.521(11) .
C7 C9 1.509(11) .
C7 C8 1.516(12) .
C7 C10 1.526(12) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
O5 C11 1.252(11) .
O6 C11 1.247(11) .
C11 C12 1.520(11) .
C12 C15 1.490(11) .
C12 C13 1.519(11) .
C12 C14 1.523(12) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
O7 C16 1.254(11) .
O8 C16 1.271(11) .
C16 C17 1.521(10) .
C17 C19 1.506(12) .
C17 C18 1.510(12) .
C17 C20 1.512(12) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
O9 C21 1.264(12) .
O10 C21 1.264(11) .
C21 C22 1.523(11) .
C22 C25 1.503(12) .
C22 C24 1.511(12) .
C22 C23 1.517(12) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
O11 C26 1.273(11) .
O12 C26 1.272(11) .
C26 C27 1.527(11) .
C27 C29 1.509(11) .
C27 C30 1.518(11) .
C27 C28 1.521(11) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
O13 C31 1.255(11) .
O14 C31 1.248(11) .
C31 C32 1.517(11) .
C32 C35 1.494(11) .
C32 C33 1.520(11) .
C32 C34 1.525(11) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
O15 C36 1.258(11) .
O16 C36 1.258(11) .
C36 C37 1.529(10) .
C37 C39 1.508(12) .
C37 C38 1.510(11) .
C37 C40 1.512(12) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
Al2A O2A 1.863(9) .
Al2A O7A 1.884(8) .
Al2A O5A 1.885(9) .
Al2A O4A 1.897(9) .
Al4A O10A 1.873(9) .
Al4A O15A 1.874(9) .
Al4A F4A 1.876(12) .
Al4A O13A 1.884(9) .
Al4A O12A 1.897(10) .
O1A C1A 1.264(11) .
O2A C1A 1.256(11) .
C1A C2A 1.528(10) .
C2A C3A 1.502(12) .
C2A C4A 1.512(12) .
C2A C5A 1.512(12) .
C3A H3A1 0.9600 .
C3A H3A2 0.9600 .
C3A H3A3 0.9600 .
C4A H4A1 0.9600 .
C4A H4A2 0.9600 .
C4A H4A3 0.9600 .
C5A H5A1 0.9600 .
C5A H5A2 0.9600 .
C5A H5A3 0.9600 .
O3A C6A 1.258(11) .
O4A C6A 1.256(11) .
C6A C7A 1.522(11) .
C7A C8A 1.512(11) .
C7A C10A 1.514(11) .
C7A C9A 1.519(11) .
C8A H8A1 0.9600 .
C8A H8A2 0.9600 .
C8A H8A3 0.9600 .
C9A H9A1 0.9600 .
C9A H9A2 0.9600 .
C9A H9A3 0.9600 .
C10A H10D 0.9600 .
C10A H10E 0.9600 .
C10A H10F 0.9600 .
O5A C11A 1.272(11) .
O6A C11A 1.275(11) .
C11A C12A 1.530(10) .
C12A C14A 1.498(11) .
C12A C13A 1.519(11) .
C12A C15A 1.531(12) .
C13A H13D 0.9600 .
C13A H13E 0.9600 .
C13A H13F 0.9600 .
C14A H14D 0.9600 .
C14A H14E 0.9600 .
C14A H14F 0.9600 .
C15A H15D 0.9600 .
C15A H15E 0.9600 .
C15A H15F 0.9600 .
O7A C16A 1.258(11) .
O8A C16A 1.265(12) .
C16A C17A 1.518(11) .
C17A C19A 1.502(12) .
C17A C18A 1.508(12) .
C17A C20A 1.512(12) .
C18A H18D 0.9600 .
C18A H18E 0.9600 .
C18A H18F 0.9600 .
C19A H19D 0.9600 .
C19A H19E 0.9600 .
C19A H19F 0.9600 .
C20A H20D 0.9600 .
C20A H20E 0.9600 .
C20A H20F 0.9600 .
O9A C21A 1.264(11) .
O10A C21A 1.251(11) .
C21A C22A 1.528(10) .
C22A C25A 1.502(11) .
C22A C24A 1.512(11) .
C22A C23A 1.523(11) .
C23A H23D 0.9600 .
C23A H23E 0.9600 .
C23A H23F 0.9600 .
C24A H24D 0.9600 .
C24A H24E 0.9600 .
C24A H24F 0.9600 .
C25A H25D 0.9600 .
C25A H25E 0.9600 .
C25A H25F 0.9600 .
O11A C26A 1.258(11) .
O12A C26A 1.261(11) .
C26A C27A 1.516(11) .
C27A C30A 1.510(11) .
C27A C29A 1.516(11) .
C27A C28A 1.518(11) .
C28A H28D 0.9600 .
C28A H28E 0.9600 .
C28A H28F 0.9600 .
C29A H29D 0.9600 .
C29A H29E 0.9600 .
C29A H29F 0.9600 .
C30A H30D 0.9600 .
C30A H30E 0.9600 .
C30A H30F 0.9600 .
O13A C31A 1.271(11) .
O14A C31A 1.280(11) .
C31A C32A 1.528(11) .
C32A C34A 1.499(11) .
C32A C33A 1.501(11) .
C32A C35A 1.527(12) .
C33A H33D 0.9600 .
C33A H33E 0.9600 .
C33A H33F 0.9600 .
C34A H34D 0.9600 .
C34A H34E 0.9600 .
C34A H34F 0.9600 .
C35A H35D 0.9600 .
C35A H35E 0.9600 .
C35A H35F 0.9600 .
O15A C36A 1.268(10) .
O16A C36A 1.253(11) .
C36A C37A 1.522(11) .
C37A C39A 1.505(12) .
C37A C38A 1.506(12) .
C37A C40A 1.508(12) .
C38A H38D 0.9600 .
C38A H38E 0.9600 .
C38A H38F 0.9600 .
C39A H39D 0.9600 .
C39A H39E 0.9600 .
C39A H39F 0.9600 .
C40A H40D 0.9600 .
C40A H40E 0.9600 .
C40A H40F 0.9600 .
C50 C51A 1.00(4) .
C50 C51 1.31(2) .
C50 N1A 1.365(11) .
C50 N1 1.419(10) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
N1 C50 1.419(10) 2
N1 H1A 0.9000 .
N1 H1B 0.9000 .
C51 C52 1.531(18) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
N1A C50 1.365(11) 2
N1A H1A1 0.9700 .
N1A H1A2 0.9700 .
C51A C52A 1.52(2) .
C51A H51C 0.9700 .
C51A H51D 0.9700 .
C52A H52D 0.9600 .
C52A H52E 0.9600 .
C52A H52F 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A F1 0.90 2.08 2.828(15) 140.4
N1 H1A F2 0.90 2.26 3.047(5) 145.7
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
F1 Al1 F1 Al2 147.6(3) 2 .
O3A Al1 F1 Al2 53.3(7) . .
O3A Al1 F1 Al2 -117.0(5) 2 .
O1 Al1 F1 Al2 -24.1(4) . .
O1 Al1 F1 Al2 -99(3) 2 .
O3 Al1 F1 Al2 -128.2(5) 2 .
O3 Al1 F1 Al2 63.5(6) . .
O1A Al1 F1 Al2 75(2) 2 .
O1A Al1 F1 Al2 -41.6(4) . .
F1 Al1 F1 Al2A 132.4(3) 2 .
O3A Al1 F1 Al2A 38.1(7) . .
O3A Al1 F1 Al2A -132.1(5) 2 .
O1 Al1 F1 Al2A -39.2(4) . .
O1 Al1 F1 Al2A -114(2) 2 .
O3 Al1 F1 Al2A -143.3(5) 2 .
O3 Al1 F1 Al2A 48.3(6) . .
O1A Al1 F1 Al2A 59(2) 2 .
O1A Al1 F1 Al2A -56.8(4) . .
O11A Al3 F2 Al2A -114.7(4) . .
O6 Al3 F2 Al2A 54.8(6) . .
F3 Al3 F2 Al2A 149.2(3) . .
O9 Al3 F2 Al2A -98.0(17) . .
O8A Al3 F2 Al2A -22.5(4) . .
O8 Al3 F2 Al2A -44.2(4) . .
O9A Al3 F2 Al2A 59.8(15) . .
O6A Al3 F2 Al2A 64.8(5) . .
O11 Al3 F2 Al2A -128.1(4) . .
O11A Al3 F2 Al2 -129.4(4) . .
O6 Al3 F2 Al2 40.1(6) . .
F3 Al3 F2 Al2 134.5(2) . .
O9 Al3 F2 Al2 -112.7(17) . .
O8A Al3 F2 Al2 -37.2(4) . .
O8 Al3 F2 Al2 -58.8(4) . .
O9A Al3 F2 Al2 45.2(15) . .
O6A Al3 F2 Al2 50.2(5) . .
O11 Al3 F2 Al2 -142.8(4) . .
O11A Al3 F3 Al4 51.6(5) . .
O6 Al3 F3 Al4 -115.9(5) . .
F2 Al3 F3 Al4 148.3(3) . .
O9 Al3 F3 Al4 -21.5(5) . .
O8A Al3 F3 Al4 -86.3(19) . .
O8 Al3 F3 Al4 62.1(15) . .
O9A Al3 F3 Al4 -43.5(4) . .
O6A Al3 F3 Al4 -128.3(5) . .
O11 Al3 F3 Al4 66.3(4) . .
O11A Al3 F3 Al4A 37.0(5) . .
O6 Al3 F3 Al4A -130.5(5) . .
F2 Al3 F3 Al4A 133.7(3) . .
O9 Al3 F3 Al4A -36.1(4) . .
O8A Al3 F3 Al4A -100.9(19) . .
O8 Al3 F3 Al4A 47.5(15) . .
O9A Al3 F3 Al4A -58.1(4) . .
O6A Al3 F3 Al4A -142.9(5) . .
O11 Al3 F3 Al4A 51.7(4) . .
Al1 F1 Al2 O5 132.1(4) . .
Al2A F1 Al2 O5 -163.5(16) . .
Al1 F1 Al2 O7 -46(6) . .
Al2A F1 Al2 O7 18(5) . .
Al1 F1 Al2 O2 39.8(5) . .
Al2A F1 Al2 O2 104.2(15) . .
Al1 F1 Al2 O4 -51.7(5) . .
Al2A F1 Al2 O4 12.6(13) . .
Al1 F1 Al2 F2 -138.1(2) . .
Al2A F1 Al2 F2 -73.8(13) . .
Al3 F2 Al2 F1 -144.0(2) . .
Al2A F2 Al2 F1 90.9(13) . .
Al3 F2 Al2 O5 -52.9(4) . .
Al2A F2 Al2 O5 -177.9(15) . .
Al3 F2 Al2 O7 41.1(4) . .
Al2A F2 Al2 O7 -83.9(14) . .
Al3 F2 Al2 O2 166(11) . .
Al2A F2 Al2 O2 41(10) . .
Al3 F2 Al2 O4 129.5(4) . .
Al2A F2 Al2 O4 4.4(13) . .
Al3 F3 Al4 O10 42.2(5) . .
Al4A F3 Al4 O10 105(2) . .
Al3 F3 Al4 O15 -49(7) . .
Al4A F3 Al4 O15 13(6) . .
Al3 F3 Al4 F4 -134.5(12) . .
Al4A F3 Al4 F4 -72(2) . .
Al3 F3 Al4 O13 132.4(4) . .
Al4A F3 Al4 O13 -165(2) . .
Al3 F3 Al4 O12 -50.9(5) . .
Al4A F3 Al4 O12 11.4(17) . .
O14 Al5 F4 Al4 31(3) . .
O14 Al5 F4 Al4 -137(2) 2 .
F4A Al5 F4 Al4 95(11) . .
F4A Al5 F4 Al4 127.1(16) 2 .
F4 Al5 F4 Al4 124(3) 2 .
O16A Al5 F4 Al4 -117(3) 2 .
O16A Al5 F4 Al4 -45(2) . .
O16 Al5 F4 Al4 29(8) 2 .
O16 Al5 F4 Al4 -68(2) . .
O14A Al5 F4 Al4 41(2) . .
O14A Al5 F4 Al4 -152(3) 2 .
O10 Al4 F4 Al5 110(11) . .
O15 Al4 F4 Al5 49(2) . .
F3 Al4 F4 Al5 -135(2) . .
O13 Al4 F4 Al5 -45(2) . .
O12 Al4 F4 Al5 137(3) . .
F1 Al1 O1 C1 -128(2) 2 .
F1 Al1 O1 C1 -15.1(19) . .
O3A Al1 O1 C1 -110(2) . .
O3A Al1 O1 C1 80(2) 2 .
O1 Al1 O1 C1 156(2) 2 .
O3 Al1 O1 C1 70(2) 2 .
O3 Al1 O1 C1 -99(2) . .
O1A Al1 O1 C1 174(2) 2 .
O1A Al1 O1 C1 55(2) . .
F1 Al2 O2 C1 -35(2) . .
O5 Al2 O2 C1 -127(2) . .
O7 Al2 O2 C1 139(2) . .
O4 Al2 O2 C1 51(2) . .
F2 Al2 O2 C1 15(12) . .
Al1 O1 C1 O2 25(4) . .
Al1 O1 C1 C2 -162.2(12) . .
Al2 O2 C1 O1 8(4) . .
Al2 O2 C1 C2 -164.8(12) . .
O1 C1 C2 C5 -85(2) . .
O2 C1 C2 C5 88(2) . .
O1 C1 C2 C3 155(2) . .
O2 C1 C2 C3 -32(2) . .
O1 C1 C2 C4 35(2) . .
O2 C1 C2 C4 -152(2) . .
F1 Al1 O3 C6 -131(2) 2 .
F1 Al1 O3 C6 -43(2) . .
O3A Al1 O3 C6 96(5) . .
O3A Al1 O3 C6 -59(41) 2 .
O1 Al1 O3 C6 53(2) . .
O1 Al1 O3 C6 135(2) 2 .
O3 Al1 O3 C6 -87(2) 2 .
O1A Al1 O3 C6 139(2) 2 .
O1A Al1 O3 C6 45(2) . .
F1 Al2 O4 C6 7(2) . .
O5 Al2 O4 C6 63(8) . .
O7 Al2 O4 C6 -173(2) . .
O2 Al2 O4 C6 -85(2) . .
F2 Al2 O4 C6 94(2) . .
Al2 O4 C6 O3 8(4) . .
Al2 O4 C6 C7 -178.3(13) . .
Al1 O3 C6 O4 17(4) . .
Al1 O3 C6 C7 -156.5(14) . .
O4 C6 C7 C9 174(2) . .
O3 C6 C7 C9 -12(3) . .
O4 C6 C7 C8 -63(3) . .
O3 C6 C7 C8 111(3) . .
O4 C6 C7 C10 54(3) . .
O3 C6 C7 C10 -133(3) . .
F1 Al2 O5 C11 128.4(18) . .
O7 Al2 O5 C11 -51.7(18) . .
O2 Al2 O5 C11 -140.2(18) . .
O4 Al2 O5 C11 72(8) . .
F2 Al2 O5 C11 41.5(18) . .
O11A Al3 O6 C11 137(2) . .
F2 Al3 O6 C11 -2(2) . .
F3 Al3 O6 C11 -93(2) . .
O9 Al3 O6 C11 173(2) . .
O8A Al3 O6 C11 92(2) . .
O8 Al3 O6 C11 87(2) . .
O9A Al3 O6 C11 179(2) . .
O6A Al3 O6 C11 -42(3) . .
O11 Al3 O6 C11 -56(10) . .
Al3 O6 C11 O5 -13(4) . .
Al3 O6 C11 C12 170.7(13) . .
Al2 O5 C11 O6 -14(4) . .
Al2 O5 C11 C12 162.0(11) . .
O6 C11 C12 C15 -179.0(19) . .
O5 C11 C12 C15 4(3) . .
O6 C11 C12 C13 57(2) . .
O5 C11 C12 C13 -120(2) . .
O6 C11 C12 C14 -59(2) . .
O5 C11 C12 C14 125(2) . .
F1 Al2 O7 C16 -86(6) . .
O5 Al2 O7 C16 95.4(18) . .
O2 Al2 O7 C16 -172.5(19) . .
O4 Al2 O7 C16 -80.8(19) . .
F2 Al2 O7 C16 5.3(18) . .
O11A Al3 O8 C16 149.3(18) . .
O6 Al3 O8 C16 -43.8(17) . .
F2 Al3 O8 C16 51.7(17) . .
F3 Al3 O8 C16 138.2(17) . .
O9 Al3 O8 C16 -137.2(17) . .
O8A Al3 O8 C16 -55.8(19) . .
O9A Al3 O8 C16 -116.8(17) . .
O6A Al3 O8 C16 -30.9(18) . .
O11 Al3 O8 C16 134.0(17) . .
Al2 O7 C16 O8 -18(4) . .
Al2 O7 C16 C17 162.3(12) . .
Al3 O8 C16 O7 -19(3) . .
Al3 O8 C16 C17 161.0(12) . .
O7 C16 C17 C19 -112(2) . .
O8 C16 C17 C19 68(2) . .
O7 C16 C17 C18 9(3) . .
O8 C16 C17 C18 -171(2) . .
O7 C16 C17 C20 130(2) . .
O8 C16 C17 C20 -50(3) . .
O11A Al3 O9 C21 -118.8(18) . .
O6 Al3 O9 C21 71.0(18) . .
F2 Al3 O9 C21 -136.1(18) . .
F3 Al3 O9 C21 -23.5(17) . .
O8A Al3 O9 C21 147.2(17) . .
O8 Al3 O9 C21 169.8(17) . .
O9A Al3 O9 C21 55.6(18) . .
O6A Al3 O9 C21 61.7(18) . .
O11 Al3 O9 C21 -106.3(17) . .
O15 Al4 O10 C21 135.6(18) . .
F3 Al4 O10 C21 -39.9(18) . .
F4 Al4 O10 C21 74(12) . .
O13 Al4 O10 C21 -130.2(18) . .
O12 Al4 O10 C21 47.6(18) . .
Al4 O10 C21 O9 10(3) . .
Al4 O10 C21 C22 -158.9(13) . .
Al3 O9 C21 O10 32(3) . .
Al3 O9 C21 C22 -158.8(12) . .
O10 C21 C22 C25 -28(3) . .
O9 C21 C22 C25 163(2) . .
O10 C21 C22 C24 -148(2) . .
O9 C21 C22 C24 42(3) . .
O10 C21 C22 C23 92(2) . .
O9 C21 C22 C23 -77(2) . .
O11A Al3 O11 C26 82(2) . .
O6 Al3 O11 C26 -87(10) . .
F2 Al3 O11 C26 -141.2(15) . .
F3 Al3 O11 C26 -49.3(15) . .
O9 Al3 O11 C26 44.3(15) . .
O8A Al3 O11 C26 125.8(15) . .
O8 Al3 O11 C26 129.7(15) . .
O9A Al3 O11 C26 37.1(16) . .
O6A Al3 O11 C26 -99(2) . .
O10 Al4 O12 C26 -88.9(19) . .
O15 Al4 O12 C26 -177.8(19) . .
F3 Al4 O12 C26 2.1(19) . .
F4 Al4 O12 C26 93(2) . .
O13 Al4 O12 C26 58(10) . .
Al4 O12 C26 O11 8(4) . .
Al4 O12 C26 C27 -178.6(11) . .
Al3 O11 C26 O12 24(3) . .
Al3 O11 C26 C27 -149.7(11) . .
O12 C26 C27 C29 154.2(18) . .
O11 C26 C27 C29 -32(2) . .
O12 C26 C27 C30 32(2) . .
O11 C26 C27 C30 -153.4(19) . .
O12 C26 C27 C28 -86(2) . .
O11 C26 C27 C28 89(2) . .
O10 Al4 O13 C31 -135.9(16) . .
O15 Al4 O13 C31 -46.9(17) . .
F3 Al4 O13 C31 133.0(16) . .
F4 Al4 O13 C31 42.6(18) . .
O12 Al4 O13 C31 77(9) . .
O14 Al5 O14 C31 133(2) 2 .
F4A Al5 O14 C31 -5(2) . .
F4A Al5 O14 C31 -89(2) 2 .
F4 Al5 O14 C31 -95(2) 2 .
F4 Al5 O14 C31 2(2) . .
O16A Al5 O14 C31 175(2) 2 .
O16A Al5 O14 C31 90(2) . .
O16 Al5 O14 C31 -179(2) 2 .
O16 Al5 O14 C31 88(2) . .
O14A Al5 O14 C31 -34(2) . .
O14A Al5 O14 C31 -129(9) 2 .
Al5 O14 C31 O13 -8(4) . .
Al5 O14 C31 C32 171.7(13) . .
Al4 O13 C31 O14 -20(3) . .
Al4 O13 C31 C32 159.7(11) . .
O14 C31 C32 C35 -173.7(17) . .
O13 C31 C32 C35 6(2) . .
O14 C31 C32 C33 65.2(18) . .
O13 C31 C32 C33 -115(2) . .
O14 C31 C32 C34 -53(2) . .
O13 C31 C32 C34 127(2) . .
O10 Al4 O15 C36 -173.7(18) . .
F3 Al4 O15 C36 -82(8) . .
F4 Al4 O15 C36 3(2) . .
O13 Al4 O15 C36 96.2(18) . .
O12 Al4 O15 C36 -80.5(18) . .
O14 Al5 O16 C36 -46.6(16) . .
O14 Al5 O16 C36 145.3(17) 2 .
F4A Al5 O16 C36 49.3(18) . .
F4A Al5 O16 C36 121(3) 2 .
F4 Al5 O16 C36 148(6) 2 .
F4 Al5 O16 C36 51.6(18) . .
O16A Al5 O16 C36 -138.1(17) 2 .
O16A Al5 O16 C36 -51.2(16) . .
O16 Al5 O16 C36 -117.3(16) 2 .
O14A Al5 O16 C36 -31.8(16) . .
O14A Al5 O16 C36 135.6(16) 2 .
Al4 O15 C36 O16 -19(3) . .
Al4 O15 C36 C37 167.4(11) . .
Al5 O16 C36 O15 -17(3) . .
Al5 O16 C36 C37 156.0(12) . .
O15 C36 C37 C39 -133(2) . .
O16 C36 C37 C39 53(2) . .
O15 C36 C37 C38 -13(2) . .
O16 C36 C37 C38 172.7(18) . .
O15 C36 C37 C40 107(2) . .
O16 C36 C37 C40 -67(2) . .
Al3 F2 Al2A O2A -22(8) . .
Al2 F2 Al2A O2A 41(7) . .
Al3 F2 Al2A O7A 42.0(4) . .
Al2 F2 Al2A O7A 105.3(14) . .
Al3 F2 Al2A O5A -49.7(4) . .
Al2 F2 Al2A O5A 13.5(12) . .
Al3 F2 Al2A O4A 130.3(4) . .
Al2 F2 Al2A O4A -166.4(15) . .
Al3 F2 Al2A F1 -138.8(2) . .
Al2 F2 Al2A F1 -75.5(13) . .
Al2 F1 Al2A O2A -84.0(14) . .
Al1 F1 Al2A O2A 40.3(5) . .
Al2 F1 Al2A F2 92.8(14) . .
Al1 F1 Al2A F2 -142.9(2) . .
Al2 F1 Al2A O7A 117(15) . .
Al1 F1 Al2A O7A -119(14) . .
Al2 F1 Al2A O5A 5.6(12) . .
Al1 F1 Al2A O5A 129.9(3) . .
Al2 F1 Al2A O4A -176.7(16) . .
Al1 F1 Al2A O4A -52.4(5) . .
Al3 F3 Al4A O10A 40.6(5) . .
Al4 F3 Al4A O10A -85.5(19) . .
Al3 F3 Al4A O15A -114(41) . .
Al4 F3 Al4A O15A 120(42) . .
Al3 F3 Al4A F4A -144.3(10) . .
Al4 F3 Al4A F4A 90(2) . .
Al3 F3 Al4A O13A 128.0(3) . .
Al4 F3 Al4A O13A 2.0(17) . .
Al3 F3 Al4A O12A -51.2(5) . .
Al4 F3 Al4A O12A -177(2) . .
O14 Al5 F4A Al4A 59(3) . .
O14 Al5 F4A Al4A -110(2) 2 .
F4A Al5 F4A Al4A 155(4) 2 .
F4 Al5 F4A Al4A 151.1(16) 2 .
F4 Al5 F4A Al4A -57(8) . .
O16A Al5 F4A Al4A -122(6) 2 .
O16A Al5 F4A Al4A -17(3) . .
O16 Al5 F4A Al4A 83(5) 2 .
O16 Al5 F4A Al4A -40(3) . .
O14A Al5 F4A Al4A 68(2) . .
O14A Al5 F4A Al4A -124(3) 2 .
O10A Al4A F4A Al5 -68(13) . .
O15A Al4A F4A Al5 37(3) . .
O13A Al4A F4A Al5 -56(3) . .
O12A Al4A F4A Al5 126(3) . .
F3 Al4A F4A Al5 -144(3) . .
F1 Al1 O1A C1A 120(2) 2 .
F1 Al1 O1A C1A 47.2(17) . .
O3A Al1 O1A C1A -48.3(18) . .
O3A Al1 O1A C1A 142.1(18) 2 .
O1 Al1 O1A C1A -63(2) . .
O1 Al1 O1A C1A -140.4(18) 2 .
O3 Al1 O1A C1A 131.2(18) 2 .
O3 Al1 O1A C1A -36.4(18) . .
O1A Al1 O1A C1A -124.1(18) 2 .
F2 Al2A O2A C1A -111(8) . .
O7A Al2A O2A C1A -175(2) . .
O5A Al2A O2A C1A -84(2) . .
O4A Al2A O2A C1A 96(2) . .
F1 Al2A O2A C1A 5(2) . .
Al2A O2A C1A O1A -19(4) . .
Al2A O2A C1A C2A 170.4(11) . .
Al1 O1A C1A O2A -15(4) . .
Al1 O1A C1A C2A 155.6(12) . .
O2A C1A C2A C3A -39(3) . .
O1A C1A C2A C3A 150(2) . .
O2A C1A C2A C4A -162(2) . .
O1A C1A C2A C4A 27(2) . .
O2A C1A C2A C5A 80(2) . .
O1A C1A C2A C5A -91(2) . .
F1 Al1 O3A C6A -91(2) 2 .
F1 Al1 O3A C6A -2(2) . .
O3A Al1 O3A C6A 134(2) 2 .
O1 Al1 O3A C6A 92(2) . .
O1 Al1 O3A C6A 174(2) 2 .
O3 Al1 O3A C6A -74(41) 2 .
O3 Al1 O3A C6A -44(3) . .
O1A Al1 O3A C6A -178(3) 2 .
O1A Al1 O3A C6A 87(2) . .
O2A Al2A O4A C6A -48(2) . .
F2 Al2A O4A C6A 133.5(19) . .
O7A Al2A O4A C6A -136(2) . .
O5A Al2A O4A C6A 132(14) . .
F1 Al2A O4A C6A 46(2) . .
Al2A O4A C6A O3A -21(4) . .
Al2A O4A C6A C7A 154.4(12) . .
Al1 O3A C6A O4A -8(4) . .
Al1 O3A C6A C7A 176.5(15) . .
O4A C6A C7A C8A -79(3) . .
O3A C6A C7A C8A 97(3) . .
O4A C6A C7A C10A 40(3) . .
O3A C6A C7A C10A -144(2) . .
O4A C6A C7A C9A 160(2) . .
O3A C6A C7A C9A -24(3) . .
O2A Al2A O5A C11A -178.1(17) . .
F2 Al2A O5A C11A 0.3(17) . .
O7A Al2A O5A C11A -90.6(17) . .
O4A Al2A O5A C11A 2(15) . .
F1 Al2A O5A C11A 87.7(17) . .
O11A Al3 O6A C11A 61(72) . .
O6 Al3 O6A C11A 93(4) . .
F2 Al3 O6A C11A -47.4(16) . .
F3 Al3 O6A C11A -138.9(16) . .
O9 Al3 O6A C11A 129.3(16) . .
O8A Al3 O6A C11A 47.9(16) . .
O8 Al3 O6A C11A 38.6(17) . .
O9A Al3 O6A C11A 131.6(17) . .
O11 Al3 O6A C11A -90(2) . .
Al2A O5A C11A O6A 13(3) . .
Al2A O5A C11A C12A -167.9(10) . .
Al3 O6A C11A O5A 19(3) . .
Al3 O6A C11A C12A -160.0(12) . .
O5A C11A C12A C14A 176.2(17) . .
O6A C11A C12A C14A -5(3) . .
O5A C11A C12A C13A -60(2) . .
O6A C11A C12A C13A 119(2) . .
O5A C11A C12A C15A 58(2) . .
O6A C11A C12A C15A -123(2) . .
O2A Al2A O7A C16A 139.4(19) . .
F2 Al2A O7A C16A -37.4(18) . .
O5A Al2A O7A C16A 49.8(19) . .
O4A Al2A O7A C16A -127.9(19) . .
F1 Al2A O7A C16A -62(15) . .
O11A Al3 O8A C16A 73.6(16) . .
O6 Al3 O8A C16A -117.9(17) . .
F2 Al3 O8A C16A -23.2(16) . .
F3 Al3 O8A C16A -148.3(18) . .
O9 Al3 O8A C16A 146.1(17) . .
O8 Al3 O8A C16A 50.0(17) . .
O9A Al3 O8A C16A 168.6(16) . .
O6A Al3 O8A C16A -106.5(17) . .
O11 Al3 O8A C16A 60.1(17) . .
Al2A O7A C16A O8A 5(4) . .
Al2A O7A C16A C17A -166.2(12) . .
Al3 O8A C16A O7A 35(3) . .
Al3 O8A C16A C17A -153.7(11) . .
O7A C16A C17A C19A -25(3) . .
O8A C16A C17A C19A 163(2) . .
O7A C16A C17A C18A 96(3) . .
O8A C16A C17A C18A -76(3) . .
O7A C16A C17A C20A -145(2) . .
O8A C16A C17A C20A 43(3) . .
O11A Al3 O9A C21A -45.2(16) . .
O6 Al3 O9A C21A 145.5(17) . .
F2 Al3 O9A C21A 140.3(17) . .
F3 Al3 O9A C21A 50.8(16) . .
O9 Al3 O9A C21A -50.6(17) . .
O8A Al3 O9A C21A -136.2(16) . .
O8 Al3 O9A C21A -116.3(16) . .
O6A Al3 O9A C21A 135.3(17) . .
O11 Al3 O9A C21A -31.4(17) . .
O15A Al4A O10A C21A -176.5(19) . .
F4A Al4A O10A C21A -72(11) . .
O13A Al4A O10A C21A -83.4(19) . .
O12A Al4A O10A C21A 94.6(19) . .
F3 Al4A O10A C21A 3.8(19) . .
Al4A O10A C21A O9A -15(4) . .
Al4A O10A C21A C22A 165.0(11) . .
Al3 O9A C21A O10A -20(3) . .
Al3 O9A C21A C22A 159.9(10) . .
O10A C21A C22A C25A -37(2) . .
O9A C21A C22A C25A 142.6(17) . .
O10A C21A C22A C24A -160(2) . .
O9A C21A C22A C24A 20(2) . .
O10A C21A C22A C23A 82(2) . .
O9A C21A C22A C23A -98(2) . .
O6 Al3 O11A C26A 132(3) . .
F2 Al3 O11A C26A -88(2) . .
F3 Al3 O11A C26A 3(2) . .
O9 Al3 O11A C26A 95(2) . .
O8A Al3 O11A C26A 176(2) . .
O8 Al3 O11A C26A -174(2) . .
O9A Al3 O11A C26A 93(2) . .
O6A Al3 O11A C26A 163(100) . .
O11 Al3 O11A C26A -45(2) . .
O10A Al4A O12A C26A -52(2) . .
O15A Al4A O12A C26A -138.8(19) . .
F4A Al4A O12A C26A 127(2) . .
O13A Al4A O12A C26A 19(20) . .
F3 Al4A O12A C26A 42(2) . .
Al3 O11A C26A O12A -17(4) . .
Al3 O11A C26A C27A 170.2(10) . .
Al4A O12A C26A O11A -14(4) . .
Al4A O12A C26A C27A 159.3(11) . .
O11A C26A C27A C30A -172.2(19) . .
O12A C26A C27A C30A 14(3) . .
O11A C26A C27A C29A -51(2) . .
O12A C26A C27A C29A 135(2) . .
O11A C26A C27A C28A 68(2) . .
O12A C26A C27A C28A -105(2) . .
O10A Al4A O13A C31A -176.2(19) . .
O15A Al4A O13A C31A -89.2(19) . .
F4A Al4A O13A C31A 5(2) . .
O12A Al4A O13A C31A 113(18) . .
F3 Al4A O13A C31A 90.2(19) . .
O14 Al5 O14A C31A 104(4) . .
O14 Al5 O14A C31A -6(10) 2 .
F4A Al5 O14A C31A -46(2) . .
F4A Al5 O14A C31A -130(2) 2 .
F4 Al5 O14A C31A -137(2) 2 .
F4 Al5 O14A C31A -40(2) . .
O16A Al5 O14A C31A 135(2) 2 .
O16A Al5 O14A C31A 51(2) . .
O16 Al5 O14A C31A 138(2) 2 .
O16 Al5 O14A C31A 43(2) . .
O14A Al5 O14A C31A -88(2) 2 .
Al4A O13A C31A O14A 12(3) . .
Al4A O13A C31A C32A -172.2(11) . .
Al5 O14A C31A O13A 16(4) . .
Al5 O14A C31A C32A -159.0(13) . .
O13A C31A C32A C34A 167(2) . .
O14A C31A C32A C34A -17(3) . .
O13A C31A C32A C33A -64(2) . .
O14A C31A C32A C33A 111(3) . .
O13A C31A C32A C35A 51(2) . .
O14A C31A C32A C35A -134(2) . .
O10A Al4A O15A C36A 135.3(13) . .
F4A Al4A O15A C36A -39.8(16) . .
O13A Al4A O15A C36A 47.9(13) . .
O12A Al4A O15A C36A -132.9(13) . .
F3 Al4A O15A C36A -71(41) . .
O14 Al5 O16A C36A -115.4(13) . .
O14 Al5 O16A C36A 75.4(14) 2 .
F4A Al5 O16A C36A -21.2(17) . .
F4A Al5 O16A C36A -103(8) 2 .
F4 Al5 O16A C36A -136(3) 2 .
F4 Al5 O16A C36A -16.3(18) . .
O16A Al5 O16A C36A 151.5(15) 2 .
O16 Al5 O16A C36A 174.4(15) 2 .
O16 Al5 O16A C36A 59.9(15) . .
O14A Al5 O16A C36A -101.6(13) . .
O14A Al5 O16A C36A 67.0(14) 2 .
Al5 O16A C36A O15A 26(2) . .
Al5 O16A C36A C37A -152.3(12) . .
Al4A O15A C36A O16A 14(2) . .
Al4A O15A C36A C37A -168.1(12) . .
O16A C36A C37A C39A 116.3(19) . .
O15A C36A C37A C39A -62(2) . .
O16A C36A C37A C38A -124.4(19) . .
O15A C36A C37A C38A 58(2) . .
O16A C36A C37A C40A -3(2) . .
O15A C36A C37A C40A 179.4(18) . .
C51A C50 N1 C50 -23(100) . 2
C51 C50 N1 C50 -177.4(14) . 2
N1A C50 N1 C50 0.000(2) . 2
C51A C50 C51 C52 2(3) . .
N1A C50 C51 C52 174(4) . .
N1 C50 C51 C52 -178.7(16) . .
C51A C50 N1A C50 179(3) . 2
C51 C50 N1A C50 9(5) . 2
N1 C50 N1A C50 0.000(1) . 2
C51 C50 C51A C52A 1(3) . .
N1A C50 C51A C52A -176(3) . .
N1 C50 C51A C52A -154(100) . .
