#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001601.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_7001601
loop_
_publ_author_name
'Bodizs, Gabriella'
'Raabe, Ines'
'Scopelliti, Rosario'
'Krossing, Ingo'
'Helm, Lothar'
_publ_section_title
;
 Synthesis, structures and characterisations of truly homoleptic
 acetonitrile Ln3+ complexes in solid state and in solution
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5137
_journal_page_last               5147
_journal_paper_doi               10.1039/b822322j
_journal_year                    2009
_chemical_formula_moiety
'3(C16 Al F36 O4), C16 H24 N8 Tm, 2(C2 H3 N), 2(C H2 Cl2)'
_chemical_formula_sum            'C70 H34 Al3 Cl4 F108 N10 O12 Tm'
_chemical_formula_weight         3650.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.8356(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2597(2)
_cell_length_b                   32.5055(5)
_cell_length_c                   26.3390(4)
_cell_measurement_reflns_used    40004
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.3835
_cell_measurement_theta_min      2.6173
_cell_volume                     12145.4(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction, KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            105202
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             7072
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.259
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1873
_refine_ls_number_reflns         24599
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0791
_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)+(0.1257P)²+0.6368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2247
_reflns_number_gt                17798
_reflns_number_total             24599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822322j.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        12145.3(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7001601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Tm1 Tm 0.76358(2) 0.400633(9) 0.713880(11) 0.02608(11) Uani 1 1 d . . .
N1 N 0.8837(4) 0.3512(2) 0.6987(2) 0.0348(14) Uani 1 1 d . . .
N2 N 0.6754(5) 0.3377(2) 0.7022(2) 0.0351(14) Uani 1 1 d . . .
N3 N 0.8015(5) 0.3641(2) 0.7925(2) 0.0376(15) Uani 1 1 d . . .
N4 N 0.6284(4) 0.40719(19) 0.7602(2) 0.0325(13) Uani 1 1 d . . .
N5 N 0.8130(5) 0.4514(2) 0.7773(3) 0.0388(15) Uani 1 1 d . . .
N6 N 0.6784(4) 0.46129(19) 0.6820(2) 0.0327(14) Uani 1 1 d . . .
N7 N 0.8890(4) 0.4403(2) 0.6814(2) 0.0345(14) Uani 1 1 d . . .
N8 N 0.7322(4) 0.39144(17) 0.6225(2) 0.0274(12) Uani 1 1 d . . .
C1 C 0.9369(5) 0.3259(2) 0.6970(3) 0.0342(16) Uani 1 1 d . . .
C2 C 1.0063(6) 0.2929(3) 0.6964(3) 0.046(2) Uani 1 1 d . . .
H2A H 1.0664 0.3043 0.6880 0.070 Uiso 1 1 calc R . .
H2B H 0.9839 0.2724 0.6707 0.070 Uiso 1 1 calc R . .
H2C H 1.0153 0.2799 0.7301 0.070 Uiso 1 1 calc R . .
C3 C 0.6310(6) 0.3088(2) 0.7036(3) 0.0369(17) Uani 1 1 d . . .
C4 C 0.5742(8) 0.2722(3) 0.7059(4) 0.060(3) Uani 1 1 d . . .
H4A H 0.5470 0.2714 0.7386 0.090 Uiso 1 1 calc R . .
H4B H 0.6136 0.2478 0.7027 0.090 Uiso 1 1 calc R . .
H4C H 0.5233 0.2726 0.6779 0.090 Uiso 1 1 calc R . .
C5 C 0.8043(5) 0.3456(2) 0.8292(3) 0.0333(16) Uani 1 1 d . . .
C6 C 0.8053(7) 0.3218(3) 0.8759(4) 0.056(2) Uani 1 1 d . . .
H6A H 0.7928 0.2928 0.8674 0.083 Uiso 1 1 calc R . .
H6B H 0.7565 0.3322 0.8963 0.083 Uiso 1 1 calc R . .
H6C H 0.8672 0.3243 0.8956 0.083 Uiso 1 1 calc R . .
C7 C 0.5687(5) 0.4066(2) 0.7859(3) 0.0324(16) Uani 1 1 d . . .
C8 C 0.4937(6) 0.4055(3) 0.8188(3) 0.048(2) Uani 1 1 d . . .
H8A H 0.4840 0.3772 0.8297 0.072 Uiso 1 1 calc R . .
H8B H 0.4355 0.4159 0.8002 0.072 Uiso 1 1 calc R . .
H8C H 0.5107 0.4228 0.8488 0.072 Uiso 1 1 calc R . .
C9 C 0.8319(6) 0.4744(3) 0.8089(3) 0.0394(18) Uani 1 1 d . . .
C10 C 0.8568(7) 0.5037(3) 0.8489(3) 0.055(2) Uani 1 1 d . . .
H10A H 0.8151 0.5002 0.8760 0.082 Uiso 1 1 calc R . .
H10B H 0.8500 0.5317 0.8351 0.082 Uiso 1 1 calc R . .
H10C H 0.9223 0.4992 0.8630 0.082 Uiso 1 1 calc R . .
C11 C 0.6226(6) 0.4851(2) 0.6708(3) 0.0370(17) Uani 1 1 d . . .
C12 C 0.5478(7) 0.5151(3) 0.6558(5) 0.061(3) Uani 1 1 d . . .
H12A H 0.5252 0.5112 0.6197 0.092 Uiso 1 1 calc R . .
H12B H 0.5729 0.5430 0.6609 0.092 Uiso 1 1 calc R . .
H12C H 0.4955 0.5111 0.6767 0.092 Uiso 1 1 calc R . .
C13 C 0.9478(6) 0.4593(2) 0.6683(3) 0.0359(17) Uani 1 1 d . . .
C14 C 1.0234(7) 0.4845(3) 0.6516(4) 0.058(3) Uani 1 1 d . . .
H14A H 1.0062 0.4935 0.6163 0.086 Uiso 1 1 calc R . .
H14B H 1.0816 0.4683 0.6533 0.086 Uiso 1 1 calc R . .
H14C H 1.0332 0.5086 0.6738 0.086 Uiso 1 1 calc R . .
C15 C 0.7147(5) 0.3869(2) 0.5801(3) 0.0286(15) Uani 1 1 d . . .
C16 C 0.6922(6) 0.3810(3) 0.5255(3) 0.0393(18) Uani 1 1 d . . .
H16A H 0.6294 0.3921 0.5150 0.059 Uiso 1 1 calc R . .
H16B H 0.6931 0.3515 0.5177 0.059 Uiso 1 1 calc R . .
H16C H 0.7390 0.3952 0.5071 0.059 Uiso 1 1 calc R . .
Al1 Al 0.79815(14) 0.65219(6) 1.02577(7) 0.0228(4) Uani 1 1 d . . .
F1 F 0.8133(6) 0.77622(18) 1.0163(3) 0.080(2) Uani 1 1 d . . .
F2 F 0.6861(6) 0.7403(2) 1.0138(3) 0.105(3) Uani 1 1 d . . .
F3 F 0.7035(5) 0.7857(2) 0.9564(3) 0.091(2) Uani 1 1 d . . .
F4 F 0.6374(6) 0.7054(3) 0.9233(4) 0.137(4) Uani 1 1 d . . .
F5 F 0.7489(9) 0.6744(2) 0.8916(3) 0.132(4) Uani 1 1 d . . .
F6 F 0.7212(8) 0.7374(3) 0.8711(3) 0.125(4) Uani 1 1 d . . .
F7 F 0.8691(5) 0.77937(18) 0.9166(3) 0.082(2) Uani 1 1 d . . .
F8 F 0.9092(8) 0.7180(2) 0.8975(4) 0.122(4) Uani 1 1 d . . .
F9 F 0.9527(5) 0.7417(2) 0.9706(4) 0.099(3) Uani 1 1 d . . .
F10 F 0.8593(4) 0.54145(18) 0.9761(3) 0.084(2) Uani 1 1 d . . .
F11 F 0.8433(5) 0.5961(2) 0.9318(2) 0.0725(18) Uani 1 1 d . . .
F12 F 0.9664(5) 0.5588(2) 0.9289(3) 0.096(3) Uani 1 1 d . . .
F13 F 0.9914(4) 0.64549(19) 0.9403(2) 0.0673(16) Uani 1 1 d . . .
F14 F 1.1072(4) 0.60848(17) 0.9739(3) 0.0674(17) Uani 1 1 d . . .
F15 F 1.0513(4) 0.65752(16) 1.0158(2) 0.0595(14) Uani 1 1 d . . .
F16 F 1.0575(5) 0.53967(17) 1.0204(4) 0.092(2) Uani 1 1 d . . .
F17 F 1.0712(4) 0.5892(2) 1.0751(3) 0.0737(18) Uani 1 1 d . . .
F18 F 0.9518(5) 0.5497(2) 1.0710(3) 0.090(2) Uani 1 1 d . . .
F19 F 0.8597(6) 0.7501(2) 1.1206(3) 0.093(2) Uani 1 1 d . . .
F20 F 0.9549(4) 0.7086(2) 1.0910(2) 0.0741(18) Uani 1 1 d . . .
F21 F 0.9637(5) 0.7189(2) 1.1715(2) 0.084(2) Uani 1 1 d . . .
F22 F 0.9711(5) 0.6371(2) 1.1394(3) 0.086(2) Uani 1 1 d . . .
F23 F 0.9053(6) 0.6448(3) 1.2085(3) 0.100(3) Uani 1 1 d . . .
F24 F 0.8428(6) 0.6068(2) 1.1477(3) 0.097(3) Uani 1 1 d . . .
F25 F 0.7930(5) 0.7101(3) 1.2103(3) 0.106(3) Uani 1 1 d . . .
F26 F 0.7094(6) 0.6590(3) 1.1801(3) 0.115(3) Uani 1 1 d . . .
F27 F 0.6965(5) 0.7177(3) 1.1426(3) 0.099(3) Uani 1 1 d . . .
F28 F 0.7098(5) 0.5538(2) 1.0436(3) 0.094(2) Uani 1 1 d . . .
F29 F 0.6466(5) 0.5900(2) 1.0962(2) 0.0706(17) Uani 1 1 d . . .
F30 F 0.5610(5) 0.5486(2) 1.0501(3) 0.088(2) Uani 1 1 d . . .
F31 F 0.5735(5) 0.6613(2) 1.0631(3) 0.094(2) Uani 1 1 d . . .
F32 F 0.4641(5) 0.6198(2) 1.0371(4) 0.111(3) Uani 1 1 d . . .
F33 F 0.5101(6) 0.6635(2) 0.9872(3) 0.099(2) Uani 1 1 d . . .
F34 F 0.4952(5) 0.5725(2) 0.9554(3) 0.089(2) Uani 1 1 d . . .
F35 F 0.5795(6) 0.6145(2) 0.9197(2) 0.083(2) Uani 1 1 d . . .
F36 F 0.6370(5) 0.5574(2) 0.9464(3) 0.082(2) Uani 1 1 d . . .
O1 O 0.8202(4) 0.69125(17) 0.9848(2) 0.0455(14) Uani 1 1 d . . .
O2 O 0.8925(4) 0.61910(17) 1.0288(2) 0.0431(13) Uani 1 1 d . . .
O3 O 0.7902(4) 0.66832(19) 1.0876(2) 0.0439(14) Uani 1 1 d . . .
O4 O 0.6947(4) 0.62917(19) 1.0031(2) 0.0433(14) Uani 1 1 d . . .
C17 C 0.7914(6) 0.7235(2) 0.9550(3) 0.0386(18) Uani 1 1 d . . .
C18 C 0.7477(8) 0.7573(3) 0.9858(5) 0.062(3) Uani 1 1 d . . .
C19 C 0.7252(12) 0.7098(4) 0.9091(5) 0.090(5) Uani 1 1 d . . .
C20 C 0.8824(9) 0.7417(3) 0.9350(5) 0.066(3) Uani 1 1 d . . .
C21 C 0.9559(5) 0.5983(2) 1.0043(3) 0.0355(17) Uani 1 1 d . . .
C22 C 0.9068(7) 0.5732(3) 0.9594(4) 0.058(3) Uani 1 1 d . . .
C23 C 1.0271(6) 0.6274(3) 0.9837(4) 0.046(2) Uani 1 1 d . . .
C24 C 1.0104(8) 0.5693(3) 1.0441(5) 0.066(3) Uani 1 1 d . . .
C25 C 0.8332(6) 0.6784(3) 1.1336(3) 0.0409(19) Uani 1 1 d . . .
C26 C 0.9032(8) 0.7141(3) 1.1293(4) 0.058(3) Uani 1 1 d . . .
C27 C 0.8866(8) 0.6420(4) 1.1576(4) 0.064(3) Uani 1 1 d . . .
C28 C 0.7554(9) 0.6924(5) 1.1674(4) 0.076(4) Uani 1 1 d . . .
C29 C 0.6153(5) 0.6081(2) 1.0091(3) 0.0354(17) Uani 1 1 d . . .
C30 C 0.6328(6) 0.5743(3) 1.0498(3) 0.046(2) Uani 1 1 d . . .
C31 C 0.5392(6) 0.6378(3) 1.0246(4) 0.050(2) Uani 1 1 d . . .
C32 C 0.5820(7) 0.5883(3) 0.9565(3) 0.051(2) Uani 1 1 d . . .
Al2 Al 0.25102(14) 0.38270(6) 0.52366(7) 0.0234(4) Uani 1 1 d . . .
F37 F -0.0387(4) 0.3987(2) 0.4746(2) 0.0743(18) Uani 1 1 d . . .
F38 F 0.0159(5) 0.3461(2) 0.4425(2) 0.079(2) Uani 1 1 d . . .
F39 F -0.0959(5) 0.3393(3) 0.4878(3) 0.124(4) Uani 1 1 d . . .
F40 F 0.0601(9) 0.2849(2) 0.5091(3) 0.134(4) Uani 1 1 d . . .
F41 F -0.0117(5) 0.2993(2) 0.5734(3) 0.099(3) Uani 1 1 d . . .
F42 F 0.1374(5) 0.3037(2) 0.5797(2) 0.0746(18) Uani 1 1 d . . .
F43 F -0.0663(6) 0.3795(4) 0.5781(3) 0.148(5) Uani 1 1 d . . .
F44 F 0.0675(5) 0.3708(2) 0.6188(2) 0.0740(18) Uani 1 1 d . . .
F45 F 0.0469(9) 0.4209(2) 0.5657(3) 0.138(4) Uani 1 1 d . . .
F46 F 0.3461(5) 0.31225(19) 0.6477(2) 0.080(2) Uani 1 1 d . . .
F47 F 0.2617(5) 0.3533(3) 0.6860(3) 0.103(3) Uani 1 1 d . . .
F48 F 0.4118(4) 0.3513(2) 0.7064(2) 0.0670(16) Uani 1 1 d . . .
F49 F 0.2346(5) 0.4296(3) 0.6450(4) 0.113(3) Uani 1 1 d . . .
F50 F 0.3588(5) 0.45614(17) 0.6198(3) 0.0725(18) Uani 1 1 d . . .
F51 F 0.3617(6) 0.4314(2) 0.6958(2) 0.095(2) Uani 1 1 d . . .
F52 F 0.4932(4) 0.34737(18) 0.6107(3) 0.0710(17) Uani 1 1 d . . .
F53 F 0.5135(4) 0.40349(18) 0.6523(2) 0.0633(15) Uani 1 1 d . . .
F54 F 0.4662(4) 0.40501(19) 0.5727(2) 0.0696(17) Uani 1 1 d . . .
F55 F 0.4173(4) 0.46641(17) 0.4841(2) 0.0636(15) Uani 1 1 d . . .
F56 F 0.3565(4) 0.51194(16) 0.5295(2) 0.0616(15) Uani 1 1 d . . .
F57 F 0.3479(4) 0.51860(15) 0.4475(2) 0.0616(15) Uani 1 1 d . . .
F58 F 0.1745(5) 0.4984(2) 0.5476(3) 0.084(2) Uani 1 1 d . . .
F59 F 0.1737(5) 0.5330(2) 0.4783(3) 0.088(2) Uani 1 1 d . . .
F60 F 0.0854(5) 0.4798(3) 0.4817(3) 0.096(2) Uani 1 1 d . . .
F61 F 0.1898(5) 0.48388(19) 0.3950(2) 0.0747(18) Uani 1 1 d . . .
F62 F 0.2996(5) 0.43905(17) 0.4054(2) 0.0657(16) Uani 1 1 d . . .
F63 F 0.1624(5) 0.42308(19) 0.4224(2) 0.076(2) Uani 1 1 d . . .
F64 F 0.4927(6) 0.3241(2) 0.4977(5) 0.153(5) Uani 1 1 d . . .
F65 F 0.4628(6) 0.3724(3) 0.4420(6) 0.148(5) Uani 1 1 d . . .
F66 F 0.4791(7) 0.3102(3) 0.4175(5) 0.154(5) Uani 1 1 d . . .
F67 F 0.3217(9) 0.3558(3) 0.3730(3) 0.133(4) Uani 1 1 d . . .
F68 F 0.2979(12) 0.2908(3) 0.3786(3) 0.192(7) Uani 1 1 d . . .
F69 F 0.1964(8) 0.3342(4) 0.4051(5) 0.161(5) Uani 1 1 d . . .
F70 F 0.3807(6) 0.25507(19) 0.4652(3) 0.084(2) Uani 1 1 d . . .
F71 F 0.2376(6) 0.2738(4) 0.4731(5) 0.167(5) Uani 1 1 d . . .
F72 F 0.3468(7) 0.2875(3) 0.5302(3) 0.110(3) Uani 1 1 d . . .
O5 O 0.1384(4) 0.3672(3) 0.5175(3) 0.066(2) Uani 1 1 d . . .
O6 O 0.2982(5) 0.37328(18) 0.5850(2) 0.0565(18) Uani 1 1 d . . .
O7 O 0.2590(5) 0.43491(17) 0.5138(2) 0.0552(18) Uani 1 1 d . . .
O8 O 0.3082(6) 0.3583(3) 0.4802(3) 0.089(3) Uani 1 1 d . . .
C33 C 0.0548(5) 0.3551(2) 0.5305(3) 0.0319(16) Uani 1 1 d . . .
C34 C -0.0158(6) 0.3592(3) 0.4828(3) 0.050(2) Uani 1 1 d . . .
C35 C 0.0627(9) 0.3101(3) 0.5484(4) 0.060(3) Uani 1 1 d . . .
C36 C 0.0217(10) 0.3814(4) 0.5743(4) 0.074(3) Uani 1 1 d . . .
C37 C 0.3542(5) 0.3834(2) 0.6265(3) 0.0354(17) Uani 1 1 d . . .
C38 C 0.3430(7) 0.3496(3) 0.6675(4) 0.057(3) Uani 1 1 d . . .
C39 C 0.3267(7) 0.4252(3) 0.6478(4) 0.057(3) Uani 1 1 d . . .
C40 C 0.4571(6) 0.3854(3) 0.6157(3) 0.045(2) Uani 1 1 d . . .
C41 C 0.2498(7) 0.4671(3) 0.4817(4) 0.047(2) Uani 1 1 d . . .
C42 C 0.3431(7) 0.4912(3) 0.4857(4) 0.051(2) Uani 1 1 d . . .
C43 C 0.1714(8) 0.4953(3) 0.4977(5) 0.066(3) Uani 1 1 d . . .
C44 C 0.2244(7) 0.4530(3) 0.4252(4) 0.054(2) Uani 1 1 d . . .
C45 C 0.3406(6) 0.3260(3) 0.4552(3) 0.044(2) Uani 1 1 d . . .
C46 C 0.4429(9) 0.3331(4) 0.4517(7) 0.094(5) Uani 1 1 d . . .
C47 C 0.2892(13) 0.3243(5) 0.4023(5) 0.096(5) Uani 1 1 d . . .
C48 C 0.3275(8) 0.2852(4) 0.4827(5) 0.075(3) Uani 1 1 d . . .
Al3 Al 0.19408(15) 0.61389(6) 0.76649(7) 0.0254(4) Uani 1 1 d . . .
F73 F 0.2425(8) 0.6869(3) 0.6611(5) 0.139(4) Uani 1 1 d U . .
F74 F 0.1474(9) 0.6432(4) 0.6261(4) 0.166(5) Uani 1 1 d U . .
F75 F 0.2943(8) 0.6552(3) 0.5944(3) 0.133(4) Uani 1 1 d U . .
F76 F 0.1806(7) 0.5613(3) 0.6578(3) 0.133(4) Uani 1 1 d DU . .
F77 F 0.2553(9) 0.5761(3) 0.5958(3) 0.158(4) Uani 1 1 d DU . .
F78 F 0.3220(8) 0.5482(3) 0.6637(5) 0.181(5) Uani 1 1 d DU . .
F79 F 0.4285(8) 0.6074(3) 0.6353(6) 0.178(5) Uani 1 1 d DU . .
F80 F 0.4276(9) 0.6057(4) 0.7164(6) 0.205(6) Uani 1 1 d DU . .
F81 F 0.4104(8) 0.6642(3) 0.6763(4) 0.155(4) Uani 1 1 d DU . .
F82 F 0.2102(7) 0.4898(2) 0.7407(4) 0.122(3) Uani 1 1 d DU . .
F83 F 0.3567(6) 0.5076(3) 0.7717(4) 0.138(4) Uani 1 1 d DU . .
F84 F 0.2690(10) 0.4616(3) 0.8117(5) 0.192(5) Uani 1 1 d DU . .
F85 F 0.3801(6) 0.5649(2) 0.8329(4) 0.105(3) Uani 1 1 d DU . .
F86 F 0.3588(7) 0.5098(3) 0.8739(5) 0.159(4) Uani 1 1 d DU . .
F87 F 0.2712(10) 0.5669(3) 0.8896(3) 0.163(4) Uani 1 1 d DU . .
F88 F 0.1852(7) 0.4953(4) 0.8830(4) 0.191(5) Uani 1 1 d DU . .
F89 F 0.1045(8) 0.5489(4) 0.8588(4) 0.192(5) Uani 1 1 d DU . .
F90 F 0.0930(7) 0.4959(4) 0.8043(5) 0.174(5) Uani 1 1 d DU . .
F91 F 0.4196(8) 0.6452(3) 0.8280(5) 0.161(4) Uani 1 1 d DU . .
F92 F 0.3567(8) 0.6477(3) 0.9071(3) 0.140(4) Uani 1 1 d DU . .
F93 F 0.4248(7) 0.7045(3) 0.8707(5) 0.179(5) Uani 1 1 d DU . .
F94 F 0.1828(8) 0.6618(3) 0.9024(3) 0.135(4) Uani 1 1 d DU . .
F95 F 0.2657(10) 0.7177(3) 0.9118(3) 0.179(5) Uani 1 1 d DU . .
F96 F 0.1412(8) 0.7157(3) 0.8495(5) 0.157(4) Uani 1 1 d DU . .
F97 F 0.2930(5) 0.75092(16) 0.8214(3) 0.0732(17) Uani 1 1 d DU . .
F98 F 0.2090(5) 0.7159(2) 0.7644(3) 0.100(3) Uani 1 1 d DU . .
F99 F 0.3591(7) 0.7072(3) 0.7718(3) 0.118(3) Uani 1 1 d DU . .
F100 F -0.0113(12) 0.6108(3) 0.8314(3) 0.175(5) Uani 1 1 d U . .
F101 F -0.0222(8) 0.6738(2) 0.8149(3) 0.120(3) Uani 1 1 d U . .
F102 F -0.1376(10) 0.6331(4) 0.7964(5) 0.168(5) Uani 1 1 d U . .
F103 F 0.0226(5) 0.6991(2) 0.7265(3) 0.084(2) Uani 1 1 d U . .
F104 F -0.1173(5) 0.6812(2) 0.7132(3) 0.099(2) Uani 1 1 d U . .
F105 F -0.0251(8) 0.6590(3) 0.6641(3) 0.117(3) Uani 1 1 d U . .
F106 F -0.1476(7) 0.5990(3) 0.7024(4) 0.121(3) Uani 1 1 d U . .
F107 F -0.0142(8) 0.5796(3) 0.6816(3) 0.134(4) Uani 1 1 d U . .
F108 F -0.0553(7) 0.5600(2) 0.7516(3) 0.111(3) Uani 1 1 d U . .
O9 O 0.2520(8) 0.6213(3) 0.7142(3) 0.092(3) Uani 1 1 d U . .
O10 O 0.2073(5) 0.56366(17) 0.7834(2) 0.0541(16) Uani 1 1 d U . .
O11 O 0.2427(6) 0.64448(19) 0.8146(2) 0.069(2) Uani 1 1 d U . .
O12 O 0.0810(6) 0.6241(3) 0.7503(4) 0.105(3) Uani 1 1 d U . .
C49 C 0.2851(9) 0.6166(3) 0.6700(4) 0.067(2) Uani 1 1 d U . .
C50 C 0.2460(13) 0.6550(5) 0.6357(5) 0.097(3) Uani 1 1 d U . .
C51 C 0.2558(9) 0.5763(4) 0.6445(4) 0.097(3) Uani 1 1 d DU . .
C52 C 0.3978(15) 0.6237(4) 0.6743(5) 0.121(4) Uani 1 1 d DU . .
C53 C 0.2299(9) 0.5321(3) 0.8139(5) 0.069(2) Uani 1 1 d U . .
C54 C 0.2693(10) 0.4964(5) 0.7828(6) 0.118(4) Uani 1 1 d DU . .
C55 C 0.3202(11) 0.5445(4) 0.8572(6) 0.104(3) Uani 1 1 d DU . .
C56 C 0.1539(12) 0.5173(4) 0.8412(5) 0.137(4) Uani 1 1 d DU . .
C57 C 0.2750(8) 0.6794(3) 0.8367(3) 0.068(2) Uani 1 1 d DU . .
C58 C 0.3726(10) 0.6695(4) 0.8621(5) 0.125(4) Uani 1 1 d DU . .
C59 C 0.2094(9) 0.6948(4) 0.8777(5) 0.117(4) Uani 1 1 d DU . .
C60 C 0.2803(7) 0.7147(3) 0.7984(4) 0.083(3) Uani 1 1 d DU . .
C61 C -0.0110(7) 0.6292(3) 0.7458(4) 0.055(2) Uani 1 1 d U . .
C62 C -0.0528(14) 0.6364(4) 0.7974(5) 0.091(3) Uani 1 1 d U . .
C63 C -0.0328(8) 0.6673(3) 0.7118(4) 0.058(2) Uani 1 1 d U . .
C64 C -0.0567(11) 0.5919(4) 0.7195(5) 0.077(3) Uani 1 1 d U . .
N9 N 0.3010(7) 0.5735(4) 1.1051(4) 0.092(4) Uani 1 1 d . . .
C65 C 0.2991(7) 0.5472(4) 1.0126(4) 0.065(3) Uani 1 1 d . . .
H65A H 0.2991 0.5709 0.9897 0.097 Uiso 1 1 calc R . .
H65B H 0.2422 0.5307 1.0037 0.097 Uiso 1 1 calc R . .
H65C H 0.3550 0.5303 1.0093 0.097 Uiso 1 1 calc R . .
C66 C 0.3003(7) 0.5614(4) 1.0649(4) 0.057(2) Uani 1 1 d . . .
N10 N 0.4337(8) 0.6958(3) 1.1695(4) 0.077(3) Uani 1 1 d . . .
C67 C 0.4847(10) 0.7479(4) 1.1040(5) 0.084(4) Uani 1 1 d . . .
H67A H 0.5421 0.7623 1.1179 0.125 Uiso 1 1 calc R . .
H67B H 0.4340 0.7680 1.0959 0.125 Uiso 1 1 calc R . .
H67C H 0.4968 0.7332 1.0729 0.125 Uiso 1 1 calc R . .
C68 C 0.4573(8) 0.7193(3) 1.1408(4) 0.063(3) Uani 1 1 d . . .
Cl1 Cl -0.4017(3) 0.51388(14) 0.8220(2) 0.1181(15) Uani 1 1 d . . .
Cl2 Cl -0.3299(3) 0.57536(17) 0.7604(3) 0.143(2) Uani 1 1 d . . .
C69 C -0.4082(13) 0.5650(6) 0.8030(6) 0.128(7) Uani 1 1 d . . .
H69A H -0.4728 0.5711 0.7873 0.154 Uiso 1 1 calc R . .
H69B H -0.3951 0.5830 0.8332 0.154 Uiso 1 1 calc R . .
Cl3 Cl 0.3124(4) 0.24961(17) 0.26287(18) 0.1237(15) Uani 1 1 d . . .
Cl4 Cl 0.4147(7) 0.3152(2) 0.2209(4) 0.232(4) Uani 1 1 d . . .
C70 C 0.3469(16) 0.3046(10) 0.2594(10) 0.205(14) Uani 1 1 d . . .
H70A H 0.2889 0.3212 0.2516 0.246 Uiso 1 1 calc R . .
H70B H 0.3756 0.3132 0.2936 0.246 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 '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
N4 Tm1 N3 74.2(2) . . ?
N4 Tm1 N5 77.2(2) . . ?
N3 Tm1 N5 73.5(2) . . ?
N4 Tm1 N2 72.7(2) . . ?
N3 Tm1 N2 76.0(2) . . ?
N5 Tm1 N2 141.8(2) . . ?
N4 Tm1 N1 140.0(2) . . ?
N3 Tm1 N1 73.2(2) . . ?
N5 Tm1 N1 114.2(2) . . ?
N2 Tm1 N1 77.5(2) . . ?
N4 Tm1 N8 116.2(2) . . ?
N3 Tm1 N8 143.0(2) . . ?
N5 Tm1 N8 141.9(2) . . ?
N2 Tm1 N8 74.1(2) . . ?
N1 Tm1 N8 79.4(2) . . ?
N4 Tm1 N6 72.7(2) . . ?
N3 Tm1 N6 139.7(2) . . ?
N5 Tm1 N6 77.5(2) . . ?
N2 Tm1 N6 114.3(2) . . ?
N1 Tm1 N6 145.6(2) . . ?
N8 Tm1 N6 73.8(2) . . ?
N4 Tm1 N7 142.4(2) . . ?
N3 Tm1 N7 117.2(2) . . ?
N5 Tm1 N7 72.9(2) . . ?
N2 Tm1 N7 143.2(2) . . ?
N1 Tm1 N7 74.6(2) . . ?
N8 Tm1 N7 77.5(2) . . ?
N6 Tm1 N7 78.9(2) . . ?
C1 N1 Tm1 171.5(6) . . ?
C3 N2 Tm1 170.3(6) . . ?
C5 N3 Tm1 169.0(6) . . ?
C7 N4 Tm1 171.7(6) . . ?
C9 N5 Tm1 175.6(7) . . ?
C11 N6 Tm1 164.9(6) . . ?
C13 N7 Tm1 177.2(6) . . ?
C15 N8 Tm1 177.9(6) . . ?
N1 C1 C2 178.4(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 179.4(10) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 178.5(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 C8 179.5(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C10 179.4(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 C12 178.3(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 C14 179.1(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N8 C15 C16 179.8(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 Al1 O1 108.1(3) . . ?
O4 Al1 O2 112.8(3) . . ?
O1 Al1 O2 107.4(3) . . ?
O4 Al1 O3 109.0(3) . . ?
O1 Al1 O3 113.8(3) . . ?
O2 Al1 O3 105.8(3) . . ?
C17 O1 Al1 151.2(6) . . ?
C21 O2 Al1 148.6(6) . . ?
C25 O3 Al1 149.1(6) . . ?
C29 O4 Al1 152.7(5) . . ?
O1 C17 C19 111.3(7) . . ?
O1 C17 C18 111.4(7) . . ?
C19 C17 C18 112.0(10) . . ?
O1 C17 C20 106.0(7) . . ?
C19 C17 C20 108.1(10) . . ?
C18 C17 C20 107.6(7) . . ?
F1 C18 F3 107.2(9) . . ?
F1 C18 F2 108.9(10) . . ?
F3 C18 F2 108.3(9) . . ?
F1 C18 C17 110.8(8) . . ?
F3 C18 C17 112.6(9) . . ?
F2 C18 C17 108.9(8) . . ?
F5 C19 F6 108.7(13) . . ?
F5 C19 F4 106.6(11) . . ?
F6 C19 F4 108.0(12) . . ?
F5 C19 C17 112.1(11) . . ?
F6 C19 C17 112.0(10) . . ?
F4 C19 C17 109.2(12) . . ?
F9 C20 F7 109.5(10) . . ?
F9 C20 F8 105.9(11) . . ?
F7 C20 F8 107.7(9) . . ?
F9 C20 C17 111.2(9) . . ?
F7 C20 C17 112.4(9) . . ?
F8 C20 C17 109.9(9) . . ?
O2 C21 C23 111.4(6) . . ?
O2 C21 C22 111.0(7) . . ?
C23 C21 C22 108.6(7) . . ?
O2 C21 C24 107.2(7) . . ?
C23 C21 C24 108.0(7) . . ?
C22 C21 C24 110.5(8) . . ?
F12 C22 F11 108.2(10) . . ?
F12 C22 F10 107.9(8) . . ?
F11 C22 F10 105.8(8) . . ?
F12 C22 C21 112.8(8) . . ?
F11 C22 C21 110.7(7) . . ?
F10 C22 C21 111.2(9) . . ?
F15 C23 F13 105.8(7) . . ?
F15 C23 F14 106.9(7) . . ?
F13 C23 F14 107.1(7) . . ?
F15 C23 C21 111.8(7) . . ?
F13 C23 C21 111.5(7) . . ?
F14 C23 C21 113.3(7) . . ?
F17 C24 F18 108.8(11) . . ?
F17 C24 F16 108.2(9) . . ?
F18 C24 F16 106.0(9) . . ?
F17 C24 C21 112.0(8) . . ?
F18 C24 C21 110.8(8) . . ?
F16 C24 C21 110.9(10) . . ?
O3 C25 C27 110.6(7) . . ?
O3 C25 C26 111.0(7) . . ?
C27 C25 C26 108.5(8) . . ?
O3 C25 C28 107.5(7) . . ?
C27 C25 C28 110.3(9) . . ?
C26 C25 C28 109.0(8) . . ?
F20 C26 F19 105.8(9) . . ?
F20 C26 F21 106.6(9) . . ?
F19 C26 F21 106.8(8) . . ?
F20 C26 C25 111.7(8) . . ?
F19 C26 C25 112.3(9) . . ?
F21 C26 C25 113.2(9) . . ?
F24 C27 F23 107.3(10) . . ?
F24 C27 F22 104.5(10) . . ?
F23 C27 F22 105.6(9) . . ?
F24 C27 C25 112.9(9) . . ?
F23 C27 C25 114.0(9) . . ?
F22 C27 C25 111.9(9) . . ?
F27 C28 F26 109.4(11) . . ?
F27 C28 F25 109.6(11) . . ?
F26 C28 F25 107.9(11) . . ?
F27 C28 C25 111.0(10) . . ?
F26 C28 C25 107.6(10) . . ?
F25 C28 C25 111.2(9) . . ?
O4 C29 C30 111.6(6) . . ?
O4 C29 C31 109.6(7) . . ?
C30 C29 C31 109.5(7) . . ?
O4 C29 C32 106.8(7) . . ?
C30 C29 C32 109.8(7) . . ?
C31 C29 C32 109.6(7) . . ?
F28 C30 F30 109.9(9) . . ?
F28 C30 F29 105.3(8) . . ?
F30 C30 F29 106.4(7) . . ?
F28 C30 C29 110.8(7) . . ?
F30 C30 C29 112.6(7) . . ?
F29 C30 C29 111.4(7) . . ?
F32 C31 F31 108.6(9) . . ?
F32 C31 F33 105.7(9) . . ?
F31 C31 F33 105.6(9) . . ?
F32 C31 C29 114.1(8) . . ?
F31 C31 C29 110.5(7) . . ?
F33 C31 C29 112.0(8) . . ?
F35 C32 F36 108.8(9) . . ?
F35 C32 F34 106.4(8) . . ?
F36 C32 F34 105.8(8) . . ?
F35 C32 C29 112.4(8) . . ?
F36 C32 C29 111.1(8) . . ?
F34 C32 C29 112.0(8) . . ?
O8 Al2 O5 108.8(5) . . ?
O8 Al2 O6 112.9(4) . . ?
O5 Al2 O6 108.5(3) . . ?
O8 Al2 O7 108.6(4) . . ?
O5 Al2 O7 111.1(4) . . ?
O6 Al2 O7 107.0(3) . . ?
C33 O5 Al2 159.8(6) . . ?
C37 O6 Al2 151.3(5) . . ?
C41 O7 Al2 149.1(6) . . ?
C45 O8 Al2 157.0(8) . . ?
O5 C33 C34 107.1(6) . . ?
O5 C33 C35 108.7(8) . . ?
C34 C33 C35 110.8(7) . . ?
O5 C33 C36 112.1(8) . . ?
C34 C33 C36 109.8(8) . . ?
C35 C33 C36 108.4(7) . . ?
F38 C34 F39 107.6(9) . . ?
F38 C34 F37 106.9(8) . . ?
F39 C34 F37 106.6(9) . . ?
F38 C34 C33 113.3(8) . . ?
F39 C34 C33 112.0(7) . . ?
F37 C34 C33 110.2(7) . . ?
F42 C35 F40 110.8(10) . . ?
F42 C35 F41 106.5(8) . . ?
F40 C35 F41 105.2(10) . . ?
F42 C35 C33 112.1(8) . . ?
F40 C35 C33 110.7(8) . . ?
F41 C35 C33 111.1(9) . . ?
F43 C36 F44 108.6(9) . . ?
F43 C36 F45 109.8(12) . . ?
F44 C36 F45 106.2(11) . . ?
F43 C36 C33 114.2(11) . . ?
F44 C36 C33 110.8(9) . . ?
F45 C36 C33 107.0(8) . . ?
O6 C37 C40 111.6(7) . . ?
O6 C37 C39 111.4(7) . . ?
C40 C37 C39 108.4(7) . . ?
O6 C37 C38 107.5(7) . . ?
C40 C37 C38 109.1(7) . . ?
C39 C37 C38 108.8(8) . . ?
F47 C38 F46 107.3(9) . . ?
F47 C38 F48 108.5(8) . . ?
F46 C38 F48 106.5(8) . . ?
F47 C38 C37 110.6(8) . . ?
F46 C38 C37 111.3(8) . . ?
F48 C38 C37 112.4(8) . . ?
F49 C39 F51 108.2(9) . . ?
F49 C39 F50 106.1(9) . . ?
F51 C39 F50 106.8(9) . . ?
F49 C39 C37 111.5(9) . . ?
F51 C39 C37 113.5(8) . . ?
F50 C39 C37 110.3(8) . . ?
F54 C40 F53 107.7(8) . . ?
F54 C40 F52 106.6(8) . . ?
F53 C40 F52 105.6(7) . . ?
F54 C40 C37 111.2(7) . . ?
F53 C40 C37 114.1(7) . . ?
F52 C40 C37 111.3(7) . . ?
O7 C41 C43 108.5(8) . . ?
O7 C41 C42 108.9(7) . . ?
C43 C41 C42 109.0(8) . . ?
O7 C41 C44 111.7(7) . . ?
C43 C41 C44 109.3(8) . . ?
C42 C41 C44 109.3(8) . . ?
F55 C42 F56 106.8(8) . . ?
F55 C42 F57 105.9(8) . . ?
F56 C42 F57 107.3(7) . . ?
F55 C42 C41 111.9(7) . . ?
F56 C42 C41 111.4(8) . . ?
F57 C42 C41 113.1(8) . . ?
F58 C43 F59 108.1(10) . . ?
F58 C43 F60 106.1(9) . . ?
F59 C43 F60 106.3(9) . . ?
F58 C43 C41 111.7(9) . . ?
F59 C43 C41 113.4(9) . . ?
F60 C43 C41 110.8(10) . . ?
F63 C44 F62 107.2(9) . . ?
F63 C44 F61 108.4(8) . . ?
F62 C44 F61 106.8(8) . . ?
F63 C44 C41 111.1(8) . . ?
F62 C44 C41 110.9(8) . . ?
F61 C44 C41 112.2(8) . . ?
O8 C45 C46 107.2(9) . . ?
O8 C45 C47 108.8(9) . . ?
C46 C45 C47 109.6(12) . . ?
O8 C45 C48 112.4(9) . . ?
C46 C45 C48 109.3(9) . . ?
C47 C45 C48 109.5(10) . . ?
F66 C46 F65 107.8(14) . . ?
F66 C46 F64 106.3(11) . . ?
F65 C46 F64 105.7(12) . . ?
F66 C46 C45 114.2(12) . . ?
F65 C46 C45 112.8(10) . . ?
F64 C46 C45 109.5(13) . . ?
F68 C47 F69 111.8(15) . . ?
F68 C47 F67 107.7(13) . . ?
F69 C47 F67 103.6(13) . . ?
F68 C47 C45 115.1(13) . . ?
F69 C47 C45 108.8(12) . . ?
F67 C47 C45 109.2(12) . . ?
F72 C48 F71 108.3(13) . . ?
F72 C48 F70 108.0(10) . . ?
F71 C48 F70 107.4(12) . . ?
F72 C48 C45 113.2(11) . . ?
F71 C48 C45 108.1(10) . . ?
F70 C48 C45 111.6(10) . . ?
O12 Al3 O9 107.7(6) . . ?
O12 Al3 O10 109.8(5) . . ?
O9 Al3 O10 107.5(4) . . ?
O12 Al3 O11 112.7(5) . . ?
O9 Al3 O11 109.0(4) . . ?
O10 Al3 O11 109.9(3) . . ?
C49 O9 Al3 163.0(8) . . ?
C53 O10 Al3 156.8(8) . . ?
C57 O11 Al3 156.6(7) . . ?
C61 O12 Al3 169.3(11) . . ?
O9 C49 C51 112.8(9) . . ?
O9 C49 C50 105.9(10) . . ?
C51 C49 C50 111.0(10) . . ?
O9 C49 C52 111.4(11) . . ?
C51 C49 C52 112.5(10) . . ?
C50 C49 C52 102.5(10) . . ?
F73 C50 F75 119.0(13) . . ?
F73 C50 F74 103.0(15) . . ?
F75 C50 F74 115.2(12) . . ?
F73 C50 C49 112.1(12) . . ?
F75 C50 C49 106.4(13) . . ?
F74 C50 C49 99.6(11) . . ?
F76 C51 F77 110.9(11) . . ?
F76 C51 F78 102.3(10) . . ?
F77 C51 F78 107.3(11) . . ?
F76 C51 C49 114.6(10) . . ?
F77 C51 C49 115.1(10) . . ?
F78 C51 C49 105.4(11) . . ?
F79 C52 F80 113.4(15) . . ?
F79 C52 F81 112.7(12) . . ?
F80 C52 F81 112.7(13) . . ?
F79 C52 C49 107.7(13) . . ?
F80 C52 C49 103.7(13) . . ?
F81 C52 C49 105.8(13) . . ?
O10 C53 C56 114.4(10) . . ?
O10 C53 C54 109.6(9) . . ?
C56 C53 C54 110.0(10) . . ?
O10 C53 C55 110.4(9) . . ?
C56 C53 C55 107.8(10) . . ?
C54 C53 C55 104.0(9) . . ?
F82 C54 F83 112.4(12) . . ?
F82 C54 F84 107.0(11) . . ?
F83 C54 F84 113.4(12) . . ?
F82 C54 C53 108.9(11) . . ?
F83 C54 C53 107.5(11) . . ?
F84 C54 C53 107.5(12) . . ?
F85 C55 F86 109.3(11) . . ?
F85 C55 F87 116.0(12) . . ?
F86 C55 F87 118.1(11) . . ?
F85 C55 C53 106.6(11) . . ?
F86 C55 C53 106.8(12) . . ?
F87 C55 C53 98.4(11) . . ?
F88 C56 F89 105.2(12) . . ?
F88 C56 F90 115.3(13) . . ?
F89 C56 F90 107.7(12) . . ?
F88 C56 C53 112.4(13) . . ?
F89 C56 C53 111.2(13) . . ?
F90 C56 C53 105.2(12) . . ?
O11 C57 C58 105.9(9) . . ?
O11 C57 C60 112.7(8) . . ?
C58 C57 C60 110.1(8) . . ?
O11 C57 C59 111.5(9) . . ?
C58 C57 C59 110.2(8) . . ?
C60 C57 C59 106.4(8) . . ?
F93 C58 F91 106.5(11) . . ?
F93 C58 F92 114.2(11) . . ?
F91 C58 F92 112.2(10) . . ?
F93 C58 C57 110.9(10) . . ?
F91 C58 C57 108.1(11) . . ?
F92 C58 C57 104.9(10) . . ?
F94 C59 F96 116.7(11) . . ?
F94 C59 F95 107.3(10) . . ?
F96 C59 F95 115.6(11) . . ?
F94 C59 C57 107.2(10) . . ?
F96 C59 C57 103.1(10) . . ?
F95 C59 C57 105.9(10) . . ?
F98 C60 F97 110.6(9) . . ?
F98 C60 F99 105.8(9) . . ?
F97 C60 F99 107.6(8) . . ?
F98 C60 C57 113.1(8) . . ?
F97 C60 C57 112.2(8) . . ?
F99 C60 C57 107.0(8) . . ?
O12 C61 C64 108.7(9) . . ?
O12 C61 C63 107.1(10) . . ?
C64 C61 C63 109.1(9) . . ?
O12 C61 C62 113.9(10) . . ?
C64 C61 C62 109.6(11) . . ?
C63 C61 C62 108.3(8) . . ?
F102 C62 F100 109.7(16) . . ?
F102 C62 F101 111.8(13) . . ?
F100 C62 F101 103.1(12) . . ?
F102 C62 C61 116.0(13) . . ?
F100 C62 C61 108.4(11) . . ?
F101 C62 C61 107.1(12) . . ?
F104 C63 F105 105.7(9) . . ?
F104 C63 F103 104.3(9) . . ?
F105 C63 F103 109.5(10) . . ?
F104 C63 C61 113.5(9) . . ?
F105 C63 C61 111.3(9) . . ?
F103 C63 C61 112.1(8) . . ?
F107 C64 F108 105.9(11) . . ?
F107 C64 F106 107.9(12) . . ?
F108 C64 F106 107.3(12) . . ?
F107 C64 C61 112.9(12) . . ?
F108 C64 C61 110.8(10) . . ?
F106 C64 C61 111.7(10) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N9 C66 C65 178.2(14) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N10 C68 C67 178.3(14) . . ?
Cl2 C69 Cl1 111.2(8) . . ?
Cl2 C69 H69A 109.4 . . ?
Cl1 C69 H69A 109.4 . . ?
Cl2 C69 H69B 109.4 . . ?
Cl1 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
Cl4 C70 Cl3 116.2(15) . . ?
Cl4 C70 H70A 108.2 . . ?
Cl3 C70 H70A 108.2 . . ?
Cl4 C70 H70B 108.2 . . ?
Cl3 C70 H70B 108.2 . . ?
H70A C70 H70B 107.4 . . ?
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
Tm1 N4 2.393(6) . ?
Tm1 N3 2.400(6) . ?
Tm1 N5 2.403(7) . ?
Tm1 N2 2.405(7) . ?
Tm1 N1 2.413(6) . ?
Tm1 N8 2.420(6) . ?
Tm1 N6 2.421(6) . ?
Tm1 N7 2.430(7) . ?
N1 C1 1.122(9) . ?
N2 C3 1.135(10) . ?
N3 C5 1.136(10) . ?
N4 C7 1.141(10) . ?
N5 C9 1.131(10) . ?
N6 C11 1.127(10) . ?
N7 C13 1.123(10) . ?
N8 C15 1.131(9) . ?
C1 C2 1.461(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.444(12) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.452(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.443(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.438(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.470(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.458(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.453(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Al1 O4 1.707(5) . ?
Al1 O1 1.717(6) . ?
Al1 O2 1.718(6) . ?
Al1 O3 1.725(5) . ?
F1 C18 1.322(13) . ?
F2 C18 1.323(12) . ?
F3 C18 1.322(12) . ?
F4 C19 1.350(19) . ?
F5 C19 1.299(17) . ?
F6 C19 1.342(13) . ?
F7 C20 1.323(11) . ?
F8 C20 1.336(13) . ?
F9 C20 1.302(14) . ?
F10 C22 1.335(12) . ?
F11 C22 1.331(13) . ?
F12 C22 1.313(11) . ?
F13 C23 1.338(11) . ?
F14 C23 1.344(10) . ?
F15 C23 1.318(10) . ?
F16 C24 1.360(13) . ?
F17 C24 1.302(14) . ?
F18 C24 1.315(12) . ?
F19 C26 1.333(13) . ?
F20 C26 1.320(12) . ?
F21 C26 1.345(11) . ?
F22 C27 1.350(14) . ?
F23 C27 1.343(12) . ?
F24 C27 1.318(12) . ?
F25 C28 1.332(12) . ?
F26 C28 1.329(15) . ?
F27 C28 1.302(16) . ?
F28 C30 1.308(11) . ?
F29 C30 1.322(10) . ?
F30 C30 1.321(11) . ?
F31 C31 1.324(11) . ?
F32 C31 1.292(11) . ?
F33 C31 1.326(12) . ?
F34 C32 1.338(11) . ?
F35 C32 1.289(11) . ?
F36 C32 1.318(12) . ?
O1 C17 1.347(9) . ?
O2 C21 1.345(9) . ?
O3 C25 1.342(9) . ?
O4 C29 1.347(9) . ?
C17 C19 1.521(14) . ?
C17 C18 1.536(13) . ?
C17 C20 1.566(14) . ?
C21 C23 1.526(11) . ?
C21 C22 1.545(13) . ?
C21 C24 1.559(13) . ?
C25 C27 1.511(15) . ?
C25 C26 1.541(13) . ?
C25 C28 1.560(14) . ?
C29 C30 1.536(11) . ?
C29 C31 1.538(12) . ?
C29 C32 1.557(11) . ?
Al2 O8 1.670(6) . ?
Al2 O5 1.675(6) . ?
Al2 O6 1.714(6) . ?
Al2 O7 1.723(6) . ?
F37 C34 1.336(12) . ?
F38 C34 1.268(11) . ?
F39 C34 1.331(11) . ?
F40 C35 1.316(12) . ?
F41 C35 1.351(13) . ?
F42 C35 1.296(12) . ?
F43 C36 1.271(16) . ?
F44 C36 1.329(13) . ?
F45 C36 1.358(15) . ?
F46 C38 1.323(13) . ?
F47 C38 1.308(12) . ?
F48 C38 1.346(10) . ?
F49 C39 1.316(11) . ?
F50 C39 1.354(13) . ?
F51 C39 1.328(11) . ?
F52 C40 1.350(10) . ?
F53 C40 1.328(10) . ?
F54 C40 1.319(11) . ?
F55 C42 1.333(11) . ?
F56 C42 1.334(11) . ?
F57 C42 1.352(10) . ?
F58 C43 1.316(14) . ?
F59 C43 1.330(12) . ?
F60 C43 1.353(13) . ?
F61 C44 1.344(10) . ?
F62 C44 1.318(12) . ?
F63 C44 1.311(10) . ?
F64 C46 1.37(2) . ?
F65 C46 1.340(15) . ?
F66 C46 1.313(16) . ?
F67 C47 1.390(18) . ?
F68 C47 1.268(17) . ?
F69 C47 1.372(19) . ?
F70 C48 1.348(14) . ?
F71 C48 1.333(13) . ?
F72 C48 1.256(14) . ?
O5 C33 1.333(9) . ?
O6 C37 1.327(9) . ?
O7 C41 1.344(9) . ?
O8 C45 1.348(11) . ?
C33 C34 1.534(11) . ?
C33 C35 1.539(12) . ?
C33 C36 1.546(13) . ?
C37 C40 1.524(12) . ?
C37 C39 1.536(13) . ?
C37 C38 1.559(12) . ?
C41 C43 1.537(15) . ?
C41 C42 1.538(12) . ?
C41 C44 1.563(13) . ?
C45 C46 1.490(15) . ?
C45 C47 1.508(15) . ?
C45 C48 1.532(16) . ?
Al3 O12 1.659(8) . ?
Al3 O9 1.693(7) . ?
Al3 O10 1.698(6) . ?
Al3 O11 1.701(6) . ?
F73 C50 1.238(16) . ?
F74 C50 1.453(19) . ?
F75 C50 1.346(17) . ?
F76 C51 1.260(12) . ?
F77 C51 1.282(11) . ?
F78 C51 1.373(13) . ?
F79 C52 1.273(13) . ?
F80 C52 1.285(13) . ?
F81 C52 1.330(13) . ?
F82 C54 1.339(13) . ?
F83 C54 1.359(13) . ?
F84 C54 1.363(12) . ?
F85 C55 1.299(12) . ?
F86 C55 1.311(11) . ?
F87 C55 1.369(12) . ?
F88 C56 1.352(13) . ?
F89 C56 1.354(14) . ?
F90 C56 1.416(14) . ?
F91 C58 1.416(13) . ?
F92 C58 1.417(12) . ?
F93 C58 1.366(13) . ?
F94 C59 1.329(11) . ?
F95 C59 1.363(12) . ?
F96 C59 1.345(12) . ?
F97 C60 1.327(10) . ?
F98 C60 1.286(10) . ?
F99 C60 1.407(11) . ?
F100 C62 1.317(16) . ?
F101 C62 1.356(16) . ?
F102 C62 1.21(2) . ?
F103 C63 1.336(12) . ?
F104 C63 1.290(12) . ?
F105 C63 1.301(12) . ?
F106 C64 1.348(16) . ?
F107 C64 1.284(15) . ?
F108 C64 1.335(14) . ?
O9 C49 1.310(11) . ?
O10 C53 1.322(10) . ?
O11 C57 1.335(11) . ?
O12 C61 1.316(12) . ?
C49 C51 1.511(16) . ?
C49 C50 1.61(2) . ?
C49 C52 1.62(2) . ?
C53 C56 1.44(2) . ?
C53 C54 1.56(2) . ?
C53 C55 1.68(2) . ?
C57 C58 1.517(14) . ?
C57 C60 1.535(12) . ?
C57 C59 1.581(14) . ?
C61 C64 1.510(15) . ?
C61 C63 1.541(14) . ?
C61 C62 1.556(16) . ?
N9 C66 1.127(13) . ?
C65 C66 1.451(14) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N10 C68 1.149(14) . ?
C67 C68 1.426(16) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
Cl1 C69 1.74(2) . ?
Cl2 C69 1.69(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
Cl3 C70 1.86(3) . ?
Cl4 C70 1.512(19) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Tm1 N3 C5 30(3) . . . . ?
N5 Tm1 N3 C5 111(3) . . . . ?
N2 Tm1 N3 C5 -46(3) . . . . ?
N1 Tm1 N3 C5 -126(3) . . . . ?
N8 Tm1 N3 C5 -82(3) . . . . ?
N6 Tm1 N3 C5 66(3) . . . . ?
N7 Tm1 N3 C5 171(3) . . . . ?
N4 Tm1 N6 C11 -26(2) . . . . ?
N3 Tm1 N6 C11 -61(3) . . . . ?
N5 Tm1 N6 C11 -106(2) . . . . ?
N2 Tm1 N6 C11 36(2) . . . . ?
N1 Tm1 N6 C11 139(2) . . . . ?
N8 Tm1 N6 C11 99(2) . . . . ?
N7 Tm1 N6 C11 179(2) . . . . ?
O4 Al1 O1 C17 42.5(12) . . . . ?
O2 Al1 O1 C17 164.5(11) . . . . ?
O3 Al1 O1 C17 -78.8(12) . . . . ?
O4 Al1 O2 C21 75.7(11) . . . . ?
O1 Al1 O2 C21 -43.3(11) . . . . ?
O3 Al1 O2 C21 -165.2(10) . . . . ?
O4 Al1 O3 C25 155.9(11) . . . . ?
O1 Al1 O3 C25 -83.3(12) . . . . ?
O2 Al1 O3 C25 34.4(12) . . . . ?
O1 Al1 O4 C29 -152.0(12) . . . . ?
O2 Al1 O4 C29 89.4(13) . . . . ?
O3 Al1 O4 C29 -27.8(14) . . . . ?
Al1 O1 C17 C19 -67.3(15) . . . . ?
Al1 O1 C17 C18 58.6(14) . . . . ?
Al1 O1 C17 C20 175.3(10) . . . . ?
O1 C17 C18 F1 71.5(10) . . . . ?
C19 C17 C18 F1 -163.0(9) . . . . ?
C20 C17 C18 F1 -44.3(11) . . . . ?
O1 C17 C18 F3 -168.4(8) . . . . ?
C19 C17 C18 F3 -42.9(12) . . . . ?
C20 C17 C18 F3 75.8(11) . . . . ?
O1 C17 C18 F2 -48.2(12) . . . . ?
C19 C17 C18 F2 77.3(11) . . . . ?
C20 C17 C18 F2 -164.0(9) . . . . ?
O1 C17 C19 F5 -36.3(16) . . . . ?
C18 C17 C19 F5 -161.8(11) . . . . ?
C20 C17 C19 F5 79.8(13) . . . . ?
O1 C17 C19 F6 -158.8(12) . . . . ?
C18 C17 C19 F6 75.7(15) . . . . ?
C20 C17 C19 F6 -42.7(16) . . . . ?
O1 C17 C19 F4 81.7(12) . . . . ?
C18 C17 C19 F4 -43.9(12) . . . . ?
C20 C17 C19 F4 -162.2(9) . . . . ?
O1 C17 C20 F9 -40.1(10) . . . . ?
C19 C17 C20 F9 -159.6(9) . . . . ?
C18 C17 C20 F9 79.2(10) . . . . ?
O1 C17 C20 F7 -163.2(9) . . . . ?
C19 C17 C20 F7 77.3(12) . . . . ?
C18 C17 C20 F7 -43.9(12) . . . . ?
O1 C17 C20 F8 76.9(11) . . . . ?
C19 C17 C20 F8 -42.6(12) . . . . ?
C18 C17 C20 F8 -163.8(9) . . . . ?
Al1 O2 C21 C23 69.6(12) . . . . ?
Al1 O2 C21 C22 -51.6(13) . . . . ?
Al1 O2 C21 C24 -172.4(9) . . . . ?
O2 C21 C22 F12 168.1(9) . . . . ?
C23 C21 C22 F12 45.3(11) . . . . ?
C24 C21 C22 F12 -73.1(11) . . . . ?
O2 C21 C22 F11 46.7(10) . . . . ?
C23 C21 C22 F11 -76.1(9) . . . . ?
C24 C21 C22 F11 165.5(8) . . . . ?
O2 C21 C22 F10 -70.6(10) . . . . ?
C23 C21 C22 F10 166.6(7) . . . . ?
C24 C21 C22 F10 48.2(10) . . . . ?
O2 C21 C23 F15 39.0(10) . . . . ?
C22 C21 C23 F15 161.6(7) . . . . ?
C24 C21 C23 F15 -78.5(9) . . . . ?
O2 C21 C23 F13 -79.3(9) . . . . ?
C22 C21 C23 F13 43.3(9) . . . . ?
C24 C21 C23 F13 163.2(8) . . . . ?
O2 C21 C23 F14 159.8(7) . . . . ?
C22 C21 C23 F14 -77.6(9) . . . . ?
C24 C21 C23 F14 42.3(10) . . . . ?
O2 C21 C24 F17 -75.3(10) . . . . ?
C23 C21 C24 F17 44.9(11) . . . . ?
C22 C21 C24 F17 163.6(8) . . . . ?
O2 C21 C24 F18 46.4(12) . . . . ?
C23 C21 C24 F18 166.5(9) . . . . ?
C22 C21 C24 F18 -74.7(11) . . . . ?
O2 C21 C24 F16 163.8(8) . . . . ?
C23 C21 C24 F16 -76.1(10) . . . . ?
C22 C21 C24 F16 42.6(10) . . . . ?
Al1 O3 C25 C27 -62.3(14) . . . . ?
Al1 O3 C25 C26 58.2(15) . . . . ?
Al1 O3 C25 C28 177.3(10) . . . . ?
O3 C25 C26 F20 -44.8(11) . . . . ?
C27 C25 C26 F20 76.9(10) . . . . ?
C28 C25 C26 F20 -163.0(9) . . . . ?
O3 C25 C26 F19 73.9(10) . . . . ?
C27 C25 C26 F19 -164.4(8) . . . . ?
C28 C25 C26 F19 -44.3(11) . . . . ?
O3 C25 C26 F21 -165.1(8) . . . . ?
C27 C25 C26 F21 -43.4(11) . . . . ?
C28 C25 C26 F21 76.7(11) . . . . ?
O3 C25 C27 F24 -36.6(12) . . . . ?
C26 C25 C27 F24 -158.6(9) . . . . ?
C28 C25 C27 F24 82.1(11) . . . . ?
O3 C25 C27 F23 -159.4(9) . . . . ?
C26 C25 C27 F23 78.6(11) . . . . ?
C28 C25 C27 F23 -40.6(12) . . . . ?
O3 C25 C27 F22 80.9(10) . . . . ?
C26 C25 C27 F22 -41.1(10) . . . . ?
C28 C25 C27 F22 -160.4(8) . . . . ?
O3 C25 C28 F27 -46.0(12) . . . . ?
C27 C25 C28 F27 -166.7(9) . . . . ?
C26 C25 C28 F27 74.3(11) . . . . ?
O3 C25 C28 F26 73.6(12) . . . . ?
C27 C25 C28 F26 -47.0(12) . . . . ?
C26 C25 C28 F26 -166.0(9) . . . . ?
O3 C25 C28 F25 -168.4(10) . . . . ?
C27 C25 C28 F25 71.0(13) . . . . ?
C26 C25 C28 F25 -48.0(14) . . . . ?
Al1 O4 C29 C30 -39.2(16) . . . . ?
Al1 O4 C29 C31 82.2(14) . . . . ?
Al1 O4 C29 C32 -159.1(11) . . . . ?
O4 C29 C30 F28 -45.1(10) . . . . ?
C31 C29 C30 F28 -166.6(8) . . . . ?
C32 C29 C30 F28 73.1(10) . . . . ?
O4 C29 C30 F30 -168.8(8) . . . . ?
C31 C29 C30 F30 69.8(10) . . . . ?
C32 C29 C30 F30 -50.6(10) . . . . ?
O4 C29 C30 F29 71.8(9) . . . . ?
C31 C29 C30 F29 -49.7(9) . . . . ?
C32 C29 C30 F29 -170.0(7) . . . . ?
O4 C29 C31 F32 -172.3(8) . . . . ?
C30 C29 C31 F32 -49.7(11) . . . . ?
C32 C29 C31 F32 70.8(11) . . . . ?
O4 C29 C31 F31 -49.7(10) . . . . ?
C30 C29 C31 F31 73.0(10) . . . . ?
C32 C29 C31 F31 -166.6(8) . . . . ?
O4 C29 C31 F33 67.7(9) . . . . ?
C30 C29 C31 F33 -169.6(8) . . . . ?
C32 C29 C31 F33 -49.2(10) . . . . ?
O4 C29 C32 F35 -49.4(11) . . . . ?
C30 C29 C32 F35 -170.5(8) . . . . ?
C31 C29 C32 F35 69.2(10) . . . . ?
O4 C29 C32 F36 72.8(9) . . . . ?
C30 C29 C32 F36 -48.3(10) . . . . ?
C31 C29 C32 F36 -168.6(8) . . . . ?
O4 C29 C32 F34 -169.1(8) . . . . ?
C30 C29 C32 F34 69.8(10) . . . . ?
C31 C29 C32 F34 -50.4(10) . . . . ?
O8 Al2 O5 C33 138(2) . . . . ?
O6 Al2 O5 C33 15(2) . . . . ?
O7 Al2 O5 C33 -102(2) . . . . ?
O8 Al2 O6 C37 95.7(15) . . . . ?
O5 Al2 O6 C37 -143.6(14) . . . . ?
O7 Al2 O6 C37 -23.7(15) . . . . ?
O8 Al2 O7 C41 49.9(14) . . . . ?
O5 Al2 O7 C41 -69.7(14) . . . . ?
O6 Al2 O7 C41 172.1(13) . . . . ?
O5 Al2 O8 C45 -56.5(19) . . . . ?
O6 Al2 O8 C45 64(2) . . . . ?
O7 Al2 O8 C45 -177.5(18) . . . . ?
Al2 O5 C33 C34 165.0(18) . . . . ?
Al2 O5 C33 C35 -75(2) . . . . ?
Al2 O5 C33 C36 44(2) . . . . ?
O5 C33 C34 F38 43.6(11) . . . . ?
C35 C33 C34 F38 -74.7(10) . . . . ?
C36 C33 C34 F38 165.6(9) . . . . ?
O5 C33 C34 F39 165.6(9) . . . . ?
C35 C33 C34 F39 47.2(12) . . . . ?
C36 C33 C34 F39 -72.5(11) . . . . ?
O5 C33 C34 F37 -76.0(9) . . . . ?
C35 C33 C34 F37 165.6(8) . . . . ?
C36 C33 C34 F37 45.9(10) . . . . ?
O5 C33 C35 F42 45.9(10) . . . . ?
C34 C33 C35 F42 163.3(8) . . . . ?
C36 C33 C35 F42 -76.1(11) . . . . ?
O5 C33 C35 F40 -78.5(11) . . . . ?
C34 C33 C35 F40 39.0(13) . . . . ?
C36 C33 C35 F40 159.5(11) . . . . ?
O5 C33 C35 F41 165.0(7) . . . . ?
C34 C33 C35 F41 -77.6(9) . . . . ?
C36 C33 C35 F41 43.0(10) . . . . ?
O5 C33 C36 F43 160.6(10) . . . . ?
C34 C33 C36 F43 41.7(13) . . . . ?
C35 C33 C36 F43 -79.5(12) . . . . ?
O5 C33 C36 F44 -76.4(11) . . . . ?
C34 C33 C36 F44 164.6(9) . . . . ?
C35 C33 C36 F44 43.5(12) . . . . ?
O5 C33 C36 F45 38.9(12) . . . . ?
C34 C33 C36 F45 -80.1(11) . . . . ?
C35 C33 C36 F45 158.8(10) . . . . ?
Al2 O6 C37 C40 -61.4(16) . . . . ?
Al2 O6 C37 C39 59.9(17) . . . . ?
Al2 O6 C37 C38 179.0(12) . . . . ?
O6 C37 C38 F47 -73.2(11) . . . . ?
C40 C37 C38 F47 165.6(8) . . . . ?
C39 C37 C38 F47 47.5(10) . . . . ?
O6 C37 C38 F46 46.0(10) . . . . ?
C40 C37 C38 F46 -75.2(9) . . . . ?
C39 C37 C38 F46 166.7(8) . . . . ?
O6 C37 C38 F48 165.4(8) . . . . ?
C40 C37 C38 F48 44.2(11) . . . . ?
C39 C37 C38 F48 -73.9(10) . . . . ?
O6 C37 C39 F49 39.7(12) . . . . ?
C40 C37 C39 F49 162.9(9) . . . . ?
C38 C37 C39 F49 -78.6(10) . . . . ?
O6 C37 C39 F51 162.2(9) . . . . ?
C40 C37 C39 F51 -74.6(11) . . . . ?
C38 C37 C39 F51 44.0(11) . . . . ?
O6 C37 C39 F50 -78.0(9) . . . . ?
C40 C37 C39 F50 45.2(9) . . . . ?
C38 C37 C39 F50 163.7(7) . . . . ?
O6 C37 C40 F54 44.6(10) . . . . ?
C39 C37 C40 F54 -78.5(9) . . . . ?
C38 C37 C40 F54 163.2(7) . . . . ?
O6 C37 C40 F53 166.6(7) . . . . ?
C39 C37 C40 F53 43.6(10) . . . . ?
C38 C37 C40 F53 -74.8(9) . . . . ?
O6 C37 C40 F52 -74.1(9) . . . . ?
C39 C37 C40 F52 162.9(7) . . . . ?
C38 C37 C40 F52 44.6(9) . . . . ?
Al2 O7 C41 C43 115.8(13) . . . . ?
Al2 O7 C41 C42 -125.7(12) . . . . ?
Al2 O7 C41 C44 -4.9(18) . . . . ?
O7 C41 C42 F55 47.1(11) . . . . ?
C43 C41 C42 F55 165.3(8) . . . . ?
C44 C41 C42 F55 -75.2(9) . . . . ?
O7 C41 C42 F56 -72.4(10) . . . . ?
C43 C41 C42 F56 45.8(10) . . . . ?
C44 C41 C42 F56 165.3(7) . . . . ?
O7 C41 C42 F57 166.6(8) . . . . ?
C43 C41 C42 F57 -75.1(10) . . . . ?
C44 C41 C42 F57 44.4(10) . . . . ?
O7 C41 C43 F58 39.7(11) . . . . ?
C42 C41 C43 F58 -78.8(10) . . . . ?
C44 C41 C43 F58 161.7(8) . . . . ?
O7 C41 C43 F59 162.2(9) . . . . ?
C42 C41 C43 F59 43.7(12) . . . . ?
C44 C41 C43 F59 -75.7(11) . . . . ?
O7 C41 C43 F60 -78.3(10) . . . . ?
C42 C41 C43 F60 163.2(8) . . . . ?
C44 C41 C43 F60 43.7(11) . . . . ?
O7 C41 C44 F63 41.2(12) . . . . ?
C43 C41 C44 F63 -79.0(10) . . . . ?
C42 C41 C44 F63 161.8(8) . . . . ?
O7 C41 C44 F62 -77.9(10) . . . . ?
C43 C41 C44 F62 161.9(7) . . . . ?
C42 C41 C44 F62 42.6(9) . . . . ?
O7 C41 C44 F61 162.7(8) . . . . ?
C43 C41 C44 F61 42.6(11) . . . . ?
C42 C41 C44 F61 -76.7(10) . . . . ?
Al2 O8 C45 C46 -131.2(19) . . . . ?
Al2 O8 C45 C47 110.4(19) . . . . ?
Al2 O8 C45 C48 -11(2) . . . . ?
O8 C45 C46 F66 -163.3(12) . . . . ?
C47 C45 C46 F66 -45.4(16) . . . . ?
C48 C45 C46 F66 74.7(16) . . . . ?
O8 C45 C46 F65 -39.8(17) . . . . ?
C47 C45 C46 F65 78.1(16) . . . . ?
C48 C45 C46 F65 -161.9(13) . . . . ?
O8 C45 C46 F64 77.6(11) . . . . ?
C47 C45 C46 F64 -164.5(10) . . . . ?
C48 C45 C46 F64 -44.5(12) . . . . ?
O8 C45 C47 F68 -165.6(15) . . . . ?
C46 C45 C47 F68 77.5(18) . . . . ?
C48 C45 C47 F68 -42.4(19) . . . . ?
O8 C45 C47 F69 -39.2(15) . . . . ?
C46 C45 C47 F69 -156.2(12) . . . . ?
C48 C45 C47 F69 83.9(13) . . . . ?
O8 C45 C47 F67 73.2(14) . . . . ?
C46 C45 C47 F67 -43.8(14) . . . . ?
C48 C45 C47 F67 -163.6(10) . . . . ?
O8 C45 C48 F72 -41.9(13) . . . . ?
C46 C45 C48 F72 77.1(13) . . . . ?
C47 C45 C48 F72 -162.9(11) . . . . ?
O8 C45 C48 F71 78.1(13) . . . . ?
C46 C45 C48 F71 -162.9(12) . . . . ?
C47 C45 C48 F71 -42.9(15) . . . . ?
O8 C45 C48 F70 -164.0(9) . . . . ?
C46 C45 C48 F70 -45.0(13) . . . . ?
C47 C45 C48 F70 75.0(12) . . . . ?
O12 Al3 O9 C49 -76(4) . . . . ?
O10 Al3 O9 C49 43(4) . . . . ?
O11 Al3 O9 C49 162(4) . . . . ?
O12 Al3 O10 C53 -117.2(19) . . . . ?
O9 Al3 O10 C53 125.9(19) . . . . ?
O11 Al3 O10 C53 7(2) . . . . ?
O12 Al3 O11 C57 -69(2) . . . . ?
O9 Al3 O11 C57 50(2) . . . . ?
O10 Al3 O11 C57 168(2) . . . . ?
O9 Al3 O12 C61 170(5) . . . . ?
O10 Al3 O12 C61 53(5) . . . . ?
O11 Al3 O12 C61 -70(5) . . . . ?
Al3 O9 C49 C51 -3(4) . . . . ?
Al3 O9 C49 C50 119(3) . . . . ?
Al3 O9 C49 C52 -131(3) . . . . ?
O9 C49 C50 F73 36.1(17) . . . . ?
C51 C49 C50 F73 158.9(13) . . . . ?
C52 C49 C50 F73 -80.8(15) . . . . ?
O9 C49 C50 F75 167.7(11) . . . . ?
C51 C49 C50 F75 -69.4(14) . . . . ?
C52 C49 C50 F75 50.8(12) . . . . ?
O9 C49 C50 F74 -72.2(12) . . . . ?
C51 C49 C50 F74 50.6(13) . . . . ?
C52 C49 C50 F74 170.9(10) . . . . ?
O9 C49 C51 F76 25.3(17) . . . . ?
C50 C49 C51 F76 -93.4(13) . . . . ?
C52 C49 C51 F76 152.4(11) . . . . ?
O9 C49 C51 F77 155.7(12) . . . . ?
C50 C49 C51 F77 36.9(16) . . . . ?
C52 C49 C51 F77 -77.2(14) . . . . ?
O9 C49 C51 F78 -86.3(13) . . . . ?
C50 C49 C51 F78 154.9(11) . . . . ?
C52 C49 C51 F78 40.8(12) . . . . ?
O9 C49 C52 F79 161.4(11) . . . . ?
C51 C49 C52 F79 33.6(13) . . . . ?
C50 C49 C52 F79 -85.7(12) . . . . ?
O9 C49 C52 F80 41.0(13) . . . . ?
C51 C49 C52 F80 -86.9(12) . . . . ?
C50 C49 C52 F80 153.9(11) . . . . ?
O9 C49 C52 F81 -77.8(12) . . . . ?
C51 C49 C52 F81 154.4(10) . . . . ?
C50 C49 C52 F81 35.1(12) . . . . ?
Al3 O10 C53 C56 90(2) . . . . ?
Al3 O10 C53 C54 -145.4(16) . . . . ?
Al3 O10 C53 C55 -31(2) . . . . ?
O10 C53 C54 F82 -49.3(13) . . . . ?
C56 C53 C54 F82 77.4(12) . . . . ?
C55 C53 C54 F82 -167.4(9) . . . . ?
O10 C53 C54 F83 72.7(13) . . . . ?
C56 C53 C54 F83 -160.7(10) . . . . ?
C55 C53 C54 F83 -45.4(11) . . . . ?
O10 C53 C54 F84 -164.9(11) . . . . ?
C56 C53 C54 F84 -38.2(14) . . . . ?
C55 C53 C54 F84 77.0(11) . . . . ?
O10 C53 C55 F85 -42.4(12) . . . . ?
C56 C53 C55 F85 -168.0(10) . . . . ?
C54 C53 C55 F85 75.2(10) . . . . ?
O10 C53 C55 F86 -159.2(10) . . . . ?
C56 C53 C55 F86 75.2(12) . . . . ?
C54 C53 C55 F86 -41.6(11) . . . . ?
O10 C53 C55 F87 78.1(10) . . . . ?
C56 C53 C55 F87 -47.6(11) . . . . ?
C54 C53 C55 F87 -164.4(8) . . . . ?
O10 C53 C56 F88 -159.6(12) . . . . ?
C54 C53 C56 F88 76.5(14) . . . . ?
C55 C53 C56 F88 -36.3(14) . . . . ?
O10 C53 C56 F89 -42.0(16) . . . . ?
C54 C53 C56 F89 -165.9(11) . . . . ?
C55 C53 C56 F89 81.3(12) . . . . ?
O10 C53 C56 F90 74.2(13) . . . . ?
C54 C53 C56 F90 -49.7(13) . . . . ?
C55 C53 C56 F90 -162.5(9) . . . . ?
Al3 O11 C57 C58 -129.0(19) . . . . ?
Al3 O11 C57 C60 -9(3) . . . . ?
Al3 O11 C57 C59 111(2) . . . . ?
O11 C57 C58 F93 159.2(10) . . . . ?
C60 C57 C58 F93 37.0(13) . . . . ?
C59 C57 C58 F93 -80.1(11) . . . . ?
O11 C57 C58 F91 42.7(11) . . . . ?
C60 C57 C58 F91 -79.4(11) . . . . ?
C59 C57 C58 F91 163.5(9) . . . . ?
O11 C57 C58 F92 -77.1(10) . . . . ?
C60 C57 C58 F92 160.8(9) . . . . ?
C59 C57 C58 F92 43.6(12) . . . . ?
O11 C57 C59 F94 39.8(12) . . . . ?
C58 C57 C59 F94 -77.5(11) . . . . ?
C60 C57 C59 F94 163.1(9) . . . . ?
O11 C57 C59 F96 -84.0(10) . . . . ?
C58 C57 C59 F96 158.7(9) . . . . ?
C60 C57 C59 F96 39.3(11) . . . . ?
O11 C57 C59 F95 154.1(9) . . . . ?
C58 C57 C59 F95 36.9(11) . . . . ?
C60 C57 C59 F95 -82.5(10) . . . . ?
O11 C57 C60 F98 40.7(13) . . . . ?
C58 C57 C60 F98 158.7(10) . . . . ?
C59 C57 C60 F98 -81.9(11) . . . . ?
O11 C57 C60 F97 166.7(9) . . . . ?
C58 C57 C60 F97 -75.3(11) . . . . ?
C59 C57 C60 F97 44.1(11) . . . . ?
O11 C57 C60 F99 -75.4(11) . . . . ?
C58 C57 C60 F99 42.5(11) . . . . ?
C59 C57 C60 F99 162.0(8) . . . . ?
Al3 O12 C61 C64 -92(5) . . . . ?
Al3 O12 C61 C63 151(5) . . . . ?
Al3 O12 C61 C62 31(5) . . . . ?
O12 C61 C62 F102 -166.0(13) . . . . ?
C64 C61 C62 F102 -44.0(16) . . . . ?
C63 C61 C62 F102 75.0(16) . . . . ?
O12 C61 C62 F100 -42.2(17) . . . . ?
C64 C61 C62 F100 79.9(16) . . . . ?
C63 C61 C62 F100 -161.2(12) . . . . ?
O12 C61 C62 F101 68.5(14) . . . . ?
C64 C61 C62 F101 -169.5(11) . . . . ?
C63 C61 C62 F101 -50.5(14) . . . . ?
O12 C61 C63 F104 -165.7(9) . . . . ?
C64 C61 C63 F104 76.8(11) . . . . ?
C62 C61 C63 F104 -42.4(13) . . . . ?
O12 C61 C63 F105 75.2(12) . . . . ?
C64 C61 C63 F105 -42.2(13) . . . . ?
C62 C61 C63 F105 -161.5(11) . . . . ?
O12 C61 C63 F103 -47.8(11) . . . . ?
C64 C61 C63 F103 -165.3(10) . . . . ?
C62 C61 C63 F103 75.5(13) . . . . ?
O12 C61 C64 F107 -42.9(15) . . . . ?
C63 C61 C64 F107 73.6(13) . . . . ?
C62 C61 C64 F107 -168.0(11) . . . . ?
O12 C61 C64 F108 75.7(14) . . . . ?
C63 C61 C64 F108 -167.9(10) . . . . ?
C62 C61 C64 F108 -49.4(14) . . . . ?
O12 C61 C64 F106 -164.7(11) . . . . ?
C63 C61 C64 F106 -48.2(14) . . . . ?
C62 C61 C64 F106 70.2(13) . . . . ?
