#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:09:36 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/97/7039784.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_7039784
loop_
_publ_author_name
'Wang, Xingbao'
'Dorcet, Vincent'
'Luo, Yi'
'Carpentier, Jean-Francois'
'Kirillov, Evgueni'
_publ_section_title
;
 Synthesis and structure of the first discrete dinuclear cationic aluminum
 complexes.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12346
_journal_page_last               12351
_journal_paper_doi               10.1039/c6dt02360f
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C61 H45 Al B2 Cl4 F30 N2 O2'
_chemical_formula_sum            'C61 H45 Al B2 Cl4 F30 N2 O2'
_chemical_formula_weight         1598.39
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-05-17 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.882(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0007(15)
_cell_length_b                   19.4971(14)
_cell_length_c                   19.4648(17)
_cell_measurement_reflns_used    2709
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.72
_cell_measurement_theta_min      2.38
_cell_measurement_wavelength     0.71073
_cell_volume                     7287.5(10)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.2114
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38629
_diffrn_reflns_theta_full        25.188
_diffrn_reflns_theta_max         27.424
_diffrn_reflns_theta_min         2.955
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       plate
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.859
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         16588
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.2645
_refine_ls_R_factor_gt           0.1298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3422
_refine_ls_wR_factor_ref         0.3981
_reflns_number_gt                5090
_reflns_number_total             16588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02360f2.cif
_cod_data_source_block           XB174
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039783--7039784.cif.
;
_cod_database_code               7039784
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.69482(9) 0.55797(10) 0.62149(12) 0.0357(5) Uani 1 1 d . . . . .
O1 O 0.7778(2) 0.5273(2) 0.6445(3) 0.0425(13) Uani 1 1 d . . . . .
N1 N 0.6452(2) 0.4740(3) 0.5890(3) 0.0317(13) Uani 1 1 d . . . . .
C1 C 0.6645(3) 0.6375(4) 0.5589(4) 0.0456(19) Uani 1 1 d . . . . .
H1A H 0.6993 0.6740 0.5788 0.068 Uiso 1 1 calc R U . . .
H1B H 0.6199 0.6533 0.5581 0.068 Uiso 1 1 calc R U . . .
H1C H 0.6587 0.6260 0.5077 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5672(3) 0.4692(3) 0.5460(4) 0.0326(16) Uani 1 1 d . . . . .
H2 H 0.5525 0.4207 0.5483 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5302(3) 0.5157(4) 0.5817(4) 0.0356(16) Uani 1 1 d . . . . .
H3A H 0.5467 0.5635 0.5834 0.043 Uiso 1 1 calc R U . . .
H3B H 0.5412 0.5006 0.6338 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5486(3) 0.4876(4) 0.4648(4) 0.0339(16) Uani 1 1 d . . . . .
H4A H 0.5722 0.4556 0.4433 0.041 Uiso 1 1 calc R U . . .
H4B H 0.5654 0.5345 0.4619 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6797(3) 0.4169(3) 0.5969(4) 0.0345(16) Uani 1 1 d . . . . .
H5 H 0.6524 0.3766 0.5801 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7546(3) 0.4074(3) 0.6282(4) 0.0373(17) Uani 1 1 d . . . . .
C7 C 0.7788(3) 0.3398(4) 0.6336(4) 0.0410(18) Uani 1 1 d . . . . .
H7 H 0.7468 0.3029 0.6227 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8481(3) 0.3265(4) 0.6544(5) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.8925(4) 0.3817(4) 0.6681(5) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.9405 0.3725 0.6815 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8717(3) 0.4516(4) 0.6635(5) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.8013(3) 0.4625(4) 0.6453(4) 0.0390(17) Uani 1 1 d . . . . .
C12 C 0.8750(4) 0.2527(4) 0.6593(6) 0.060(2) Uani 1 1 d . . . . .
C13 C 0.8248(5) 0.2009(4) 0.6687(8) 0.101(4) Uani 1 1 d . . . . .
H13A H 0.7830 0.1976 0.6217 0.151 Uiso 1 1 calc R U . . .
H13B H 0.8117 0.2158 0.7093 0.151 Uiso 1 1 calc R U . . .
H13C H 0.8474 0.1559 0.6811 0.151 Uiso 1 1 calc R U . . .
C14 C 0.8865(8) 0.2375(6) 0.5868(8) 0.137(5) Uani 1 1 d . . . . .
H14A H 0.9077 0.1921 0.5909 0.205 Uiso 1 1 calc R U . . .
H14B H 0.9173 0.2724 0.5806 0.205 Uiso 1 1 calc R U . . .
H14C H 0.8416 0.2384 0.5433 0.205 Uiso 1 1 calc R U . . .
C15 C 0.9459(5) 0.2449(5) 0.7236(8) 0.108(5) Uani 1 1 d . . . . .
H15A H 0.9586 0.1962 0.7306 0.161 Uiso 1 1 calc R U . . .
H15B H 0.9442 0.2632 0.7697 0.161 Uiso 1 1 calc R U . . .
H15C H 0.9806 0.2702 0.7121 0.161 Uiso 1 1 calc R U . . .
C16 C 0.9246(4) 0.5108(5) 0.6868(8) 0.087(4) Uani 1 1 d . . . . .
C17 C 0.9057(5) 0.5619(6) 0.6232(10) 0.130(6) Uani 1 1 d . . . . .
H17A H 0.8898 0.5372 0.5752 0.195 Uiso 1 1 calc R U . . .
H17B H 0.9467 0.5895 0.6295 0.195 Uiso 1 1 calc R U . . .
H17C H 0.8684 0.5919 0.6235 0.195 Uiso 1 1 calc R U . . .
C18 C 0.9305(4) 0.5462(5) 0.7596(8) 0.117(6) Uani 1 1 d . . . . .
H18A H 0.8844 0.5625 0.7539 0.175 Uiso 1 1 calc R U . . .
H18B H 0.9624 0.5853 0.7700 0.175 Uiso 1 1 calc R U . . .
H18C H 0.9483 0.5135 0.8014 0.175 Uiso 1 1 calc R U . . .
C19 C 0.9999(4) 0.4827(5) 0.6997(9) 0.122(6) Uani 1 1 d . . . . .
H19A H 1.0125 0.4449 0.7360 0.183 Uiso 1 1 calc R U . . .
H19B H 1.0341 0.5197 0.7190 0.183 Uiso 1 1 calc R U . . .
H19C H 0.9992 0.4661 0.6519 0.183 Uiso 1 1 calc R U . . .
O20 O 0.6915(2) 0.5718(2) 0.7136(3) 0.0488(13) Uani 1 1 d . . . . .
C21 C 0.7286(4) 0.5245(5) 0.7763(5) 0.070(3) Uani 1 1 d . . . . .
H21A H 0.7445 0.4839 0.7571 0.084 Uiso 1 1 calc R U . . .
H21B H 0.6964 0.5086 0.7987 0.084 Uiso 1 1 calc R U . . .
C22 C 0.7911(6) 0.5598(9) 0.8364(8) 0.164(8) Uani 1 1 d . . . . .
H22A H 0.8265 0.5687 0.8167 0.246 Uiso 1 1 calc R U . . .
H22B H 0.8108 0.5301 0.8807 0.246 Uiso 1 1 calc R U . . .
H22C H 0.7764 0.6033 0.8505 0.246 Uiso 1 1 calc R U . . .
C23 C 0.6637(5) 0.6354(4) 0.7340(6) 0.062(2) Uani 1 1 d . . . . .
H23A H 0.7020 0.6595 0.7746 0.074 Uiso 1 1 calc R U . . .
H23B H 0.6455 0.6662 0.6898 0.074 Uiso 1 1 calc R U . . .
C24 C 0.6075(4) 0.6205(4) 0.7591(5) 0.060(2) Uani 1 1 d . . . . .
H24A H 0.5765 0.5853 0.7266 0.090 Uiso 1 1 calc R U . . .
H24B H 0.5809 0.6624 0.7564 0.090 Uiso 1 1 calc R U . . .
H24C H 0.6279 0.6038 0.8111 0.090 Uiso 1 1 calc R U . . .
N51 N 0.6447(2) 0.6123(3) 0.1917(4) 0.0411(15) Uani 1 1 d . . . . .
H51A H 0.6553 0.6565 0.2070 0.049 Uiso 1 1 calc R U . . .
H51B H 0.6298 0.6134 0.1408 0.049 Uiso 1 1 calc R U . . .
B51 B 0.5748(4) 0.5980(5) 0.2039(5) 0.045(2) Uani 1 1 d . . . . .
B52 B 0.7206(4) 0.5751(4) 0.2198(5) 0.038(2) Uani 1 1 d . . . . .
C51 C 0.5100(3) 0.6356(4) 0.1331(4) 0.0456(19) Uani 1 1 d . . . . .
C52A C 0.4457(11) 0.6171(9) 0.1011(10) 0.041(4) Uani 0.576(7) 1 d . . P A 1
C53A C 0.3875(10) 0.6494(11) 0.0520(14) 0.055(5) Uani 0.576(7) 1 d D . P A 1
C54A C 0.3978(9) 0.7163(12) 0.0347(11) 0.051(6) Uani 0.576(7) 1 d D . P A 1
F52A F 0.4264(5) 0.5506(5) 0.1177(7) 0.057(3) Uani 0.576(7) 1 d . . P A 1
F53A F 0.3245(4) 0.6215(5) 0.0213(7) 0.079(3) Uani 0.576(7) 1 d . . P A 1
F54A F 0.3452(7) 0.7545(7) -0.0135(7) 0.071(4) Uani 0.576(7) 1 d . . P A 1
C52B C 0.4444(16) 0.5996(14) 0.0733(14) 0.041(4) Uani 0.424(7) 1 d . . P A 2
C53B C 0.3995(15) 0.6408(16) 0.0233(19) 0.055(5) Uani 0.424(7) 1 d D . P A 2
C54B C 0.4062(13) 0.7101(17) 0.0125(16) 0.051(6) Uani 0.424(7) 1 d D . P A 2
F52B F 0.4335(7) 0.5330(7) 0.0809(9) 0.057(3) Uani 0.424(7) 1 d . . P A 2
F53B F 0.3383(6) 0.6074(7) -0.0257(9) 0.079(3) Uani 0.424(7) 1 d . . P A 2
F54B F 0.3559(10) 0.7407(11) -0.0485(10) 0.071(4) Uani 0.424(7) 1 d . . P A 2
C55 C 0.4633(3) 0.7436(4) 0.0646(4) 0.0453(19) Uani 1 1 d D . . . .
C56 C 0.5164(3) 0.7040(4) 0.1160(4) 0.0382(17) Uani 1 1 d . . . . .
C61 C 0.5806(4) 0.6472(3) 0.2834(3) 0.0848(15) Uani 1 1 d G . . . .
C62 C 0.6317(3) 0.6958(3) 0.3191(4) 0.0848(15) Uani 1 1 d G . . . .
C63 C 0.6278(3) 0.7358(3) 0.3764(4) 0.0848(15) Uani 1 1 d G . . . .
C64 C 0.5727(4) 0.7273(3) 0.3978(3) 0.0848(15) Uani 1 1 d G . . . .
C65 C 0.5216(3) 0.6787(3) 0.3621(4) 0.0848(15) Uani 1 1 d G . . . .
C66 C 0.5255(3) 0.6386(3) 0.3048(4) 0.0848(15) Uani 1 1 d G . . . .
C71 C 0.5656(3) 0.5171(4) 0.2065(4) 0.0395(18) Uani 1 1 d . . . . .
C72 C 0.5680(3) 0.4765(4) 0.2662(5) 0.047(2) Uani 1 1 d . . . . .
C73 C 0.5633(4) 0.4074(4) 0.2652(6) 0.055(2) Uani 1 1 d . . . . .
C74 C 0.5543(4) 0.3733(4) 0.2063(6) 0.065(3) Uani 1 1 d . . . . .
C75 C 0.5503(5) 0.4060(5) 0.1387(6) 0.070(3) Uani 1 1 d . . . . .
C76 C 0.5570(3) 0.4767(4) 0.1429(5) 0.046(2) Uani 1 1 d . . . . .
C81 C 0.7248(3) 0.5107(4) 0.2760(4) 0.0379(18) Uani 1 1 d . . . . .
C82 C 0.7224(3) 0.4416(4) 0.2597(5) 0.0392(17) Uani 1 1 d . . . . .
C83 C 0.7269(4) 0.3912(4) 0.3114(6) 0.051(2) Uani 1 1 d . . . . .
C84 C 0.7320(4) 0.4061(4) 0.3810(5) 0.052(2) Uani 1 1 d . . . . .
C85 C 0.7339(4) 0.4743(5) 0.4006(5) 0.052(2) Uani 1 1 d . . . . .
C86 C 0.7293(3) 0.5230(4) 0.3488(5) 0.0436(19) Uani 1 1 d . . . . .
C91 C 0.7829(3) 0.6351(3) 0.2608(4) 0.0406(18) Uani 1 1 d . . . . .
C92 C 0.8422(3) 0.6274(4) 0.3216(5) 0.052(2) Uani 1 1 d . . . . .
C93 C 0.8916(4) 0.6795(4) 0.3517(6) 0.066(3) Uani 1 1 d . . . . .
C94 C 0.8828(4) 0.7398(4) 0.3175(6) 0.065(3) Uani 1 1 d . . . . .
C95 C 0.8244(4) 0.7503(4) 0.2517(5) 0.054(2) Uani 1 1 d . . . . .
C96 C 0.7767(3) 0.6969(4) 0.2229(5) 0.0438(19) Uani 1 1 d . . . . .
C101 C 0.7362(4) 0.5493(4) 0.1467(5) 0.0477(19) Uani 1 1 d . . . . .
C102 C 0.7970(4) 0.5128(4) 0.1606(5) 0.050(2) Uani 1 1 d . . . . .
C103 C 0.8218(6) 0.4904(5) 0.1085(8) 0.078(3) Uani 1 1 d . . . . .
C104 C 0.7831(9) 0.5038(6) 0.0368(10) 0.101(4) Uani 1 1 d . . . . .
C105 C 0.7208(6) 0.5412(5) 0.0129(6) 0.074(3) Uani 1 1 d . . . . .
C106 C 0.7000(4) 0.5652(4) 0.0705(5) 0.056(2) Uani 1 1 d . . . . .
F55 F 0.4744(2) 0.8088(2) 0.0511(3) 0.0563(12) Uani 1 1 d . . . . .
F56 F 0.57631(19) 0.73829(19) 0.1533(3) 0.0528(12) Uani 1 1 d . . . . .
F62 F 0.6805(4) 0.7089(3) 0.3014(4) 0.1130(10) Uani 1 1 d . . . . .
F63 F 0.6766(4) 0.7833(3) 0.4123(4) 0.1130(10) Uani 1 1 d . . . . .
F64 F 0.5673(4) 0.7635(3) 0.4535(4) 0.1130(10) Uani 1 1 d . . . . .
F65 F 0.4674(4) 0.6710(3) 0.3794(4) 0.1130(10) Uani 1 1 d . . . . .
F66 F 0.4725(4) 0.5942(3) 0.2651(4) 0.1130(10) Uani 1 1 d . . . . .
F72 F 0.5792(2) 0.5068(2) 0.3330(3) 0.0639(14) Uani 1 1 d . . . . .
F73 F 0.5686(2) 0.3720(2) 0.3284(3) 0.0727(15) Uani 1 1 d . . . . .
F74 F 0.5502(3) 0.3026(3) 0.2036(4) 0.109(2) Uani 1 1 d . . . . .
F75 F 0.5419(4) 0.3722(3) 0.0771(4) 0.112(2) Uani 1 1 d . . . . .
F76 F 0.5546(2) 0.5084(2) 0.0801(3) 0.0635(13) Uani 1 1 d . . . . .
F82 F 0.7141(2) 0.4203(2) 0.1909(3) 0.0526(11) Uani 1 1 d . . . . .
F83 F 0.7226(2) 0.3239(2) 0.2895(3) 0.0671(14) Uani 1 1 d . . . . .
F84 F 0.7353(3) 0.3565(2) 0.4303(3) 0.0763(15) Uani 1 1 d . . . . .
F85 F 0.7366(3) 0.4914(3) 0.4682(3) 0.0776(15) Uani 1 1 d . . . . .
F86 F 0.7306(2) 0.5900(2) 0.3722(2) 0.0561(12) Uani 1 1 d . . . . .
F92 F 0.8585(2) 0.5691(2) 0.3630(3) 0.0635(14) Uani 1 1 d . . . . .
F93 F 0.9490(2) 0.6682(3) 0.4148(3) 0.091(2) Uani 1 1 d . . . . .
F94 F 0.9286(2) 0.7924(3) 0.3441(4) 0.092(2) Uani 1 1 d . . . . .
F95 F 0.8140(2) 0.8104(2) 0.2132(3) 0.0707(16) Uani 1 1 d . . . . .
F96 F 0.72219(19) 0.7113(2) 0.1581(3) 0.0538(12) Uani 1 1 d . . . . .
F102 F 0.8394(2) 0.4978(2) 0.2301(3) 0.0625(13) Uani 1 1 d . . . . .
F103 F 0.8801(3) 0.4558(3) 0.1252(4) 0.100(2) Uani 1 1 d . . . . .
F104 F 0.8005(4) 0.4843(4) -0.0212(4) 0.120(2) Uani 1 1 d . . . . .
F105 F 0.6825(4) 0.5588(3) -0.0566(4) 0.112(2) Uani 1 1 d . . . . .
F106 F 0.6408(2) 0.6027(3) 0.0471(3) 0.0721(15) Uani 1 1 d . . . . .
C201 C 1.0660(8) 0.5839(7) 0.5706(9) 0.135(5) Uani 1 1 d . . . . .
H20A H 1.0878 0.5474 0.6083 0.162 Uiso 1 1 calc R U . . .
H20B H 1.0148 0.5781 0.5511 0.162 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0886(2) 0.6634(3) 0.6136(4) 0.221(3) Uani 1 1 d . . . . .
Cl2 Cl 1.0908(2) 0.5751(3) 0.5009(3) 0.190(2) Uani 1 1 d . . . . .
C211 C 0.2277(7) 0.6743(6) 0.1254(8) 0.119(4) Uani 1 1 d . . . . .
H21C H 0.2242 0.7247 0.1187 0.143 Uiso 1 1 calc R U . . .
H21D H 0.2111 0.6529 0.0750 0.143 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3111(3) 0.6523(3) 0.1753(6) 0.308(5) Uani 1 1 d . . . . .
Cl4 Cl 0.1777(3) 0.6488(3) 0.1685(4) 0.244(3) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
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'
B B 0.0013 0.0007 '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
O1 Al1 O20 103.4(2) . .
O1 Al1 N1 98.5(2) . .
O20 Al1 N1 102.6(2) . .
O1 Al1 C1 119.2(3) . .
O20 Al1 C1 111.5(3) . .
N1 Al1 C1 119.2(3) . .
C11 O1 Al1 130.7(4) . .
C5 N1 C2 116.0(5) . .
C5 N1 Al1 119.4(4) . .
C2 N1 Al1 124.2(4) . .
Al1 C1 H1A 109.5 . .
Al1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Al1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 C2 N1 109.2(5) . .
C4 C2 C3 111.7(5) . .
N1 C2 C3 110.2(5) . .
C4 C2 H2 108.5 . .
N1 C2 H2 108.5 . .
C3 C2 H2 108.5 . .
C2 C3 C4 109.3(5) . 3_666
C2 C3 H3A 109.8 . .
C4 C3 H3A 109.8 3_666 .
C2 C3 H3B 109.8 . .
C4 C3 H3B 109.8 3_666 .
H3A C3 H3B 108.3 . .
C2 C4 C3 111.6(5) . 3_666
C2 C4 H4A 109.3 . .
C3 C4 H4A 109.3 3_666 .
C2 C4 H4B 109.3 . .
C3 C4 H4B 109.3 3_666 .
H4A C4 H4B 108.0 . .
N1 C5 C6 128.0(6) . .
N1 C5 H5 116.0 . .
C6 C5 H5 116.0 . .
C11 C6 C7 120.4(6) . .
C11 C6 C5 122.5(6) . .
C7 C6 C5 116.8(6) . .
C8 C7 C6 120.8(6) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 117.6(6) . .
C7 C8 C12 121.2(6) . .
C9 C8 C12 121.1(6) . .
C8 C9 C10 124.7(6) . .
C8 C9 H9 117.6 . .
C10 C9 H9 117.6 . .
C11 C10 C9 115.6(6) . .
C11 C10 C16 121.8(7) . .
C9 C10 C16 122.2(6) . .
O1 C11 C10 119.4(6) . .
O1 C11 C6 119.8(5) . .
C10 C11 C6 120.8(6) . .
C15 C12 C13 109.2(9) . .
C15 C12 C8 111.0(7) . .
C13 C12 C8 111.9(6) . .
C15 C12 C14 105.7(9) . .
C13 C12 C14 110.6(10) . .
C8 C12 C14 108.2(8) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C18 110.9(10) . .
C17 C16 C10 109.5(9) . .
C18 C16 C10 112.9(9) . .
C17 C16 C19 105.6(9) . .
C18 C16 C19 107.8(9) . .
C10 C16 C19 109.9(7) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 O20 C23 115.6(7) . .
C21 O20 Al1 119.9(5) . .
C23 O20 Al1 123.7(5) . .
O20 C21 C22 110.8(8) . .
O20 C21 H21A 109.5 . .
C22 C21 H21A 109.5 . .
O20 C21 H21B 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 O20 112.1(6) . .
C24 C23 H23A 109.2 . .
O20 C23 H23A 109.2 . .
C24 C23 H23B 109.2 . .
O20 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
B51 N51 B52 134.6(6) . .
B51 N51 H51A 103.5 . .
B52 N51 H51A 103.5 . .
B51 N51 H51B 103.5 . .
B52 N51 H51B 103.5 . .
H51A N51 H51B 105.3 . .
C71 B51 N51 107.8(6) . .
C71 B51 C51 113.2(7) . .
N51 B51 C51 106.9(6) . .
C71 B51 C61 118.2(6) . .
N51 B51 C61 106.9(6) . .
C51 B51 C61 103.1(6) . .
N51 B52 C81 110.1(5) . .
N51 B52 C101 110.6(6) . .
C81 B52 C101 111.3(6) . .
N51 B52 C91 108.3(5) . .
C81 B52 C91 113.1(6) . .
C101 B52 C91 103.3(5) . .
C52A C51 C56 109.6(11) . .
C56 C51 C52B 113.1(13) . .
C52A C51 B51 128.5(11) . .
C56 C51 B51 119.6(6) . .
C52B C51 B51 126.6(13) . .
C51 C52A C53A 132.6(19) . .
C51 C52A F52A 118.8(16) . .
C53A C52A F52A 108.7(16) . .
F53A C53A C52A 125.1(18) . .
F53A C53A C54A 120.1(16) . .
C52A C53A C54A 115(2) . .
F54A C54A C55 118.8(18) . .
F54A C54A C53A 121.6(15) . .
C55 C54A C53A 120(2) . .
C53B C52B F52B 125(3) . .
C53B C52B C51 115(2) . .
F52B C52B C51 119(2) . .
C52B C53B C54B 128(3) . .
C52B C53B F53B 114(3) . .
C54B C53B F53B 118(2) . .
F54B C54B C55 125(3) . .
F54B C54B C53B 118(2) . .
C55 C54B C53B 117(3) . .
F55 C55 C54A 120.9(12) . .
F55 C55 C54B 118.3(16) . .
F55 C55 C56 121.0(6) . .
C54A C55 C56 117.7(12) . .
C54B C55 C56 118.0(17) . .
F56 C56 C55 114.4(6) . .
F56 C56 C51 120.3(6) . .
C55 C56 C51 125.2(6) . .
C62 C61 C66 120.0 . .
C62 C61 B51 124.7(5) . .
C66 C61 B51 115.1(5) . .
F62 C62 C63 115.7(7) . .
F62 C62 C61 124.2(7) . .
C63 C62 C61 120.0 . .
F63 C63 C62 121.5(6) . .
F63 C63 C64 118.5(6) . .
C62 C63 C64 120.0 . .
F64 C64 C63 122.4(6) . .
F64 C64 C65 117.6(6) . .
C63 C64 C65 120.0 . .
F65 C65 C64 121.4(6) . .
F65 C65 C66 118.6(6) . .
C64 C65 C66 120.0 . .
F66 C66 C65 120.6(6) . .
F66 C66 C61 119.2(6) . .
C65 C66 C61 120.0 . .
C72 C71 C76 111.2(7) . .
C72 C71 B51 128.9(8) . .
C76 C71 B51 119.9(7) . .
C73 C72 F72 115.4(8) . .
C73 C72 C71 125.4(9) . .
F72 C72 C71 119.1(7) . .
C74 C73 C72 121.1(9) . .
C74 C73 F73 118.2(8) . .
C72 C73 F73 120.7(9) . .
C73 C74 F74 122.6(9) . .
C73 C74 C75 121.8(8) . .
F74 C74 C75 115.5(10) . .
F75 C75 C76 121.6(9) . .
F75 C75 C74 123.4(8) . .
C76 C75 C74 115.0(9) . .
F76 C76 C75 115.9(8) . .
F76 C76 C71 118.7(7) . .
C75 C76 C71 125.4(8) . .
C82 C81 C86 112.4(7) . .
C82 C81 B52 127.3(7) . .
C86 C81 B52 120.3(7) . .
F82 C82 C81 120.6(7) . .
F82 C82 C83 116.7(7) . .
C81 C82 C83 122.8(8) . .
C84 C83 F83 119.2(8) . .
C84 C83 C82 122.2(7) . .
F83 C83 C82 118.5(8) . .
F84 C84 C83 121.5(8) . .
F84 C84 C85 120.6(8) . .
C83 C84 C85 117.9(8) . .
F85 C85 C86 121.2(8) . .
F85 C85 C84 119.9(8) . .
C86 C85 C84 118.9(8) . .
C85 C86 F86 115.5(8) . .
C85 C86 C81 125.8(7) . .
F86 C86 C81 118.7(7) . .
C92 C91 C96 114.9(7) . .
C92 C91 B52 127.2(7) . .
C96 C91 B52 117.4(6) . .
C91 C92 F92 122.8(7) . .
C91 C92 C93 123.9(8) . .
F92 C92 C93 113.2(7) . .
C94 C93 F93 119.6(8) . .
C94 C93 C92 120.2(8) . .
F93 C93 C92 120.2(8) . .
C93 C94 F94 122.9(8) . .
C93 C94 C95 119.1(8) . .
F94 C94 C95 117.9(8) . .
F95 C95 C94 121.4(7) . .
F95 C95 C96 119.5(7) . .
C94 C95 C96 119.1(8) . .
F96 C96 C91 122.6(6) . .
F96 C96 C95 114.9(7) . .
C91 C96 C95 122.4(7) . .
C102 C101 C106 112.4(8) . .
C102 C101 B52 118.2(7) . .
C106 C101 B52 129.0(7) . .
F102 C102 C103 112.6(9) . .
F102 C102 C101 119.9(7) . .
C103 C102 C101 127.4(10) . .
F103 C103 C104 118.1(12) . .
F103 C103 C102 124.6(11) . .
C104 C103 C102 117.3(11) . .
C103 C104 F104 123.9(14) . .
C103 C104 C105 122.8(11) . .
F104 C104 C105 113.2(15) . .
F105 C105 C104 125.4(12) . .
F105 C105 C106 117.9(11) . .
C104 C105 C106 116.6(10) . .
F106 C106 C101 120.4(8) . .
F106 C106 C105 116.2(8) . .
C101 C106 C105 123.3(9) . .
Cl2 C201 Cl1 111.9(8) . .
Cl2 C201 H20A 109.2 . .
Cl1 C201 H20A 109.2 . .
Cl2 C201 H20B 109.2 . .
Cl1 C201 H20B 109.2 . .
H20A C201 H20B 107.9 . .
Cl4 C211 Cl3 110.8(9) . .
Cl4 C211 H21C 109.5 . .
Cl3 C211 H21C 109.5 . .
Cl4 C211 H21D 109.5 . .
Cl3 C211 H21D 109.5 . .
H21C C211 H21D 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.721(4) .
Al1 O20 1.842(6) .
Al1 N1 1.906(5) .
Al1 C1 1.915(7) .
O1 C11 1.354(8) .
N1 C5 1.303(8) .
N1 C2 1.511(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C4 1.510(9) .
C2 C3 1.532(9) .
C2 H2 1.0000 .
C3 C4 1.533(8) 3_666
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C3 1.533(8) 3_666
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.451(8) .
C5 H5 0.9500 .
C6 C11 1.400(9) .
C6 C7 1.401(9) .
C7 C8 1.368(9) .
C7 H7 0.9500 .
C8 C9 1.379(10) .
C8 C12 1.534(10) .
C9 C10 1.422(10) .
C9 H9 0.9500 .
C10 C11 1.390(9) .
C10 C16 1.538(11) .
C12 C15 1.515(12) .
C12 C13 1.525(12) .
C12 C14 1.551(16) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.513(16) .
C16 C18 1.535(17) .
C16 C19 1.594(11) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
O20 C21 1.476(9) .
O20 C23 1.490(9) .
C21 C22 1.524(16) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.478(11) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
N51 B51 1.604(10) .
N51 B52 1.632(9) .
N51 H51A 0.9100 .
N51 H51B 0.9100 .
B51 C71 1.591(11) .
B51 C51 1.665(11) .
B51 C61 1.782(11) .
B52 C81 1.644(11) .
B52 C101 1.662(12) .
B52 C91 1.694(10) .
C51 C52A 1.29(2) .
C51 C56 1.393(10) .
C51 C52B 1.56(3) .
C52A C53A 1.36(3) .
C52A F52A 1.43(2) .
C53A F53A 1.33(2) .
C53A C54A 1.386(15) .
C54A F54A 1.35(3) .
C54A C55 1.365(15) .
C52B C53B 1.32(4) .
C52B F52B 1.34(3) .
C53B C54B 1.384(18) .
C53B F53B 1.41(4) .
C54B F54B 1.36(4) .
C54B C55 1.382(18) .
C55 F55 1.337(8) .
C55 C56 1.392(9) .
C56 F56 1.349(7) .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 F62 1.232(8) .
C62 C63 1.3900 .
C63 F63 1.347(9) .
C63 C64 1.3900 .
C64 F64 1.337(8) .
C64 C65 1.3900 .
C65 F65 1.318(8) .
C65 C66 1.3900 .
C66 F66 1.374(9) .
C71 C72 1.389(10) .
C71 C76 1.416(11) .
C72 C73 1.350(11) .
C72 F72 1.360(9) .
C73 C74 1.272(13) .
C73 F73 1.376(10) .
C74 F74 1.381(10) .
C74 C75 1.432(14) .
C75 F75 1.317(12) .
C75 C76 1.384(12) .
C76 F76 1.353(9) .
C81 C82 1.380(9) .
C81 C86 1.403(11) .
C82 F82 1.345(8) .
C82 C83 1.382(11) .
C83 C84 1.347(12) .
C83 F83 1.372(8) .
C84 F84 1.344(9) .
C84 C85 1.379(12) .
C85 F85 1.337(9) .
C85 C86 1.359(11) .
C86 F86 1.379(8) .
C91 C92 1.335(10) .
C91 C96 1.391(10) .
C92 F92 1.355(9) .
C92 C93 1.400(11) .
C93 C94 1.328(12) .
C93 F93 1.345(10) .
C94 F94 1.357(9) .
C94 C95 1.383(12) .
C95 F95 1.361(9) .
C95 C96 1.395(10) .
C96 F96 1.346(8) .
C101 C102 1.389(11) .
C101 C106 1.402(11) .
C102 F102 1.316(10) .
C102 C103 1.384(14) .
C103 F103 1.318(12) .
C103 C104 1.327(17) .
C104 F104 1.372(13) .
C104 C105 1.404(17) .
C105 F105 1.310(11) .
C105 C106 1.435(14) .
C106 F106 1.352(9) .
C201 Cl2 1.647(14) .
C201 Cl1 1.735(16) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C211 Cl4 1.662(13) .
C211 Cl3 1.678(15) .
C211 H21C 0.9900 .
C211 H21D 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_4
O20 Al1 O1 C11 100.3(6) .
N1 Al1 O1 C11 -4.9(7) .
C1 Al1 O1 C11 -135.4(6) .
C5 N1 C2 C4 -95.3(7) .
Al1 N1 C2 C4 77.6(6) .
C5 N1 C2 C3 141.6(6) .
Al1 N1 C2 C3 -45.5(7) .
C4 C2 C3 C4 56.0(7) 3_666
N1 C2 C3 C4 177.6(5) 3_666
N1 C2 C4 C3 -179.5(5) 3_666
C3 C2 C4 C3 -57.2(8) 3_666
C2 N1 C5 C6 172.9(6) .
Al1 N1 C5 C6 -0.3(10) .
N1 C5 C6 C11 -9.4(12) .
N1 C5 C6 C7 177.1(7) .
C11 C6 C7 C8 -1.1(11) .
C5 C6 C7 C8 172.5(7) .
C6 C7 C8 C9 -1.4(12) .
C6 C7 C8 C12 -179.0(8) .
C7 C8 C9 C10 1.3(13) .
C12 C8 C9 C10 178.9(9) .
C8 C9 C10 C11 1.4(13) .
C8 C9 C10 C16 173.9(10) .
Al1 O1 C11 C10 177.4(6) .
Al1 O1 C11 C6 -2.8(10) .
C9 C10 C11 O1 175.9(7) .
C16 C10 C11 O1 3.3(13) .
C9 C10 C11 C6 -3.9(12) .
C16 C10 C11 C6 -176.5(9) .
C7 C6 C11 O1 -175.8(7) .
C5 C6 C11 O1 10.8(11) .
C7 C6 C11 C10 3.9(11) .
C5 C6 C11 C10 -169.4(7) .
C7 C8 C12 C15 -144.3(9) .
C9 C8 C12 C15 38.2(13) .
C7 C8 C12 C13 -21.9(13) .
C9 C8 C12 C13 160.6(9) .
C7 C8 C12 C14 100.2(10) .
C9 C8 C12 C14 -77.4(11) .
C11 C10 C16 C17 -61.3(13) .
C9 C10 C16 C17 126.6(10) .
C11 C10 C16 C18 62.7(12) .
C9 C10 C16 C18 -109.4(10) .
C11 C10 C16 C19 -176.9(10) .
C9 C10 C16 C19 11.0(15) .
O1 Al1 O20 C21 -35.5(6) .
N1 Al1 O20 C21 66.6(5) .
C1 Al1 O20 C21 -164.7(5) .
O1 Al1 O20 C23 133.4(5) .
N1 Al1 O20 C23 -124.6(5) .
C1 Al1 O20 C23 4.1(6) .
C23 O20 C21 C22 -59.8(11) .
Al1 O20 C21 C22 109.9(9) .
C21 O20 C23 C24 -66.4(9) .
Al1 O20 C23 C24 124.3(7) .
B52 N51 B51 C71 -35.5(11) .
B52 N51 B51 C51 -157.6(7) .
B52 N51 B51 C61 92.5(8) .
B51 N51 B52 C81 -3.0(11) .
B51 N51 B52 C101 120.4(8) .
B51 N51 B52 C91 -127.1(8) .
C71 B51 C51 C52A 29.9(15) .
N51 B51 C51 C52A 148.5(12) .
C61 B51 C51 C52A -99.0(13) .
C71 B51 C51 C56 -169.3(7) .
N51 B51 C51 C56 -50.7(9) .
C61 B51 C51 C56 61.8(8) .
C71 B51 C51 C52B 0.8(17) .
N51 B51 C51 C52B 119.4(15) .
C61 B51 C51 C52B -128.1(15) .
C56 C51 C52A C53A 5(2) .
B51 C51 C52A C53A 167.8(16) .
C56 C51 C52A F52A -173.5(11) .
B51 C51 C52A F52A -11(2) .
C51 C52A C53A F53A 176.9(16) .
F52A C52A C53A F53A -4(2) .
C51 C52A C53A C54A -3(3) .
F52A C52A C53A C54A 176.0(15) .
F53A C53A C54A F54A 0(3) .
C52A C53A C54A F54A 179.4(16) .
F53A C53A C54A C55 -177.7(15) .
C52A C53A C54A C55 2(3) .
C56 C51 C52B C53B -11(3) .
B51 C51 C52B C53B 178.7(17) .
C56 C51 C52B F52B 177.1(18) .
B51 C51 C52B F52B 6(3) .
F52B C52B C53B C54B 179(3) .
C51 C52B C53B C54B 7(4) .
F52B C52B C53B F53B -3(4) .
C51 C52B C53B F53B -174.9(18) .
C52B C53B C54B F54B 173(3) .
F53B C53B C54B F54B -5(4) .
C52B C53B C54B C55 -8(4) .
F53B C53B C54B C55 174(2) .
F54A C54A C55 F55 5(2) .
C53A C54A C55 F55 -177.7(14) .
F54A C54A C55 C56 178.1(12) .
C53A C54A C55 C56 -5(2) .
F54B C54B C55 F55 -7(3) .
C53B C54B C55 F55 173.3(18) .
F54B C54B C55 C56 -169(2) .
C53B C54B C55 C56 12(3) .
F55 C55 C56 F56 4.5(10) .
C54A C55 C56 F56 -168.5(11) .
C54B C55 C56 F56 165.6(15) .
F55 C55 C56 C51 -179.0(7) .
C54A C55 C56 C51 7.9(15) .
C54B C55 C56 C51 -18.0(18) .
C52A C51 C56 F56 168.5(10) .
C52B C51 C56 F56 -167.0(13) .
B51 C51 C56 F56 4.4(11) .
C52A C51 C56 C55 -7.7(14) .
C52B C51 C56 C55 16.8(16) .
B51 C51 C56 C55 -171.8(7) .
C71 B51 C61 C62 130.4(5) .
N51 B51 C61 C62 8.7(7) .
C51 B51 C61 C62 -103.8(5) .
C71 B51 C61 C66 -55.3(7) .
N51 B51 C61 C66 -177.0(4) .
C51 B51 C61 C66 70.5(6) .
C66 C61 C62 F62 -176.5(7) .
B51 C61 C62 F62 -2.5(7) .
C66 C61 C62 C63 0.0 .
B51 C61 C62 C63 174.0(5) .
F62 C62 C63 F63 -3.4(6) .
C61 C62 C63 F63 179.8(6) .
F62 C62 C63 C64 176.8(6) .
C61 C62 C63 C64 0.0 .
F63 C63 C64 F64 -1.2(6) .
C62 C63 C64 F64 178.6(6) .
F63 C63 C64 C65 -179.8(6) .
C62 C63 C64 C65 0.0 .
F64 C64 C65 F65 3.7(6) .
C63 C64 C65 F65 -177.6(6) .
F64 C64 C65 C66 -178.7(6) .
C63 C64 C65 C66 0.0 .
F65 C65 C66 F66 2.8(6) .
C64 C65 C66 F66 -174.9(6) .
F65 C65 C66 C61 177.7(6) .
C64 C65 C66 C61 0.0 .
C62 C61 C66 F66 174.9(6) .
B51 C61 C66 F66 0.4(6) .
C62 C61 C66 C65 0.0 .
B51 C61 C66 C65 -174.6(5) .
N51 B51 C71 C72 114.3(8) .
C51 B51 C71 C72 -127.6(7) .
C61 B51 C71 C72 -6.9(10) .
N51 B51 C71 C76 -62.3(8) .
C51 B51 C71 C76 55.8(8) .
C61 B51 C71 C76 176.5(6) .
C76 C71 C72 C73 0.4(10) .
B51 C71 C72 C73 -176.4(7) .
C76 C71 C72 F72 177.1(5) .
B51 C71 C72 F72 0.3(10) .
F72 C72 C73 C74 -178.5(7) .
C71 C72 C73 C74 -1.6(12) .
F72 C72 C73 F73 0.9(10) .
C71 C72 C73 F73 177.7(6) .
C72 C73 C74 F74 179.1(7) .
F73 C73 C74 F74 -0.3(12) .
C72 C73 C74 C75 1.2(13) .
F73 C73 C74 C75 -178.2(7) .
C73 C74 C75 F75 179.2(8) .
F74 C74 C75 F75 1.1(13) .
C73 C74 C75 C76 0.2(13) .
F74 C74 C75 C76 -177.8(7) .
F75 C75 C76 F76 -0.2(12) .
C74 C75 C76 F76 178.8(7) .
F75 C75 C76 C71 179.5(7) .
C74 C75 C76 C71 -1.5(12) .
C72 C71 C76 F76 -179.1(5) .
B51 C71 C76 F76 -1.9(9) .
C72 C71 C76 C75 1.2(10) .
B51 C71 C76 C75 178.3(7) .
N51 B52 C81 C82 106.2(8) .
C101 B52 C81 C82 -16.7(9) .
C91 B52 C81 C82 -132.5(7) .
N51 B52 C81 C86 -71.8(7) .
C101 B52 C81 C86 165.3(6) .
C91 B52 C81 C86 49.5(8) .
C86 C81 C82 F82 176.3(5) .
B52 C81 C82 F82 -1.9(10) .
C86 C81 C82 C83 -2.5(9) .
B52 C81 C82 C83 179.4(6) .
F82 C82 C83 C84 -176.9(6) .
C81 C82 C83 C84 1.9(11) .
F82 C82 C83 F83 -0.1(9) .
C81 C82 C83 F83 178.7(6) .
F83 C83 C84 F84 2.3(11) .
C82 C83 C84 F84 179.0(6) .
F83 C83 C84 C85 -177.8(6) .
C82 C83 C84 C85 -1.1(11) .
F84 C84 C85 F85 -2.3(11) .
C83 C84 C85 F85 177.8(6) .
F84 C84 C85 C86 -178.9(6) .
C83 C84 C85 C86 1.2(11) .
F85 C85 C86 F86 2.6(10) .
C84 C85 C86 F86 179.2(6) .
F85 C85 C86 C81 -178.7(6) .
C84 C85 C86 C81 -2.1(11) .
C82 C81 C86 C85 2.6(10) .
B52 C81 C86 C85 -179.1(6) .
C82 C81 C86 F86 -178.7(5) .
B52 C81 C86 F86 -0.4(9) .
N51 B52 C91 C92 141.6(8) .
C81 B52 C91 C92 19.3(11) .
C101 B52 C91 C92 -101.1(9) .
N51 B52 C91 C96 -46.8(9) .
C81 B52 C91 C96 -169.1(6) .
C101 B52 C91 C96 70.5(8) .
C96 C91 C92 F92 -176.6(7) .
B52 C91 C92 F92 -4.8(13) .
C96 C91 C92 C93 7.5(13) .
B52 C91 C92 C93 179.3(8) .
C91 C92 C93 C94 -3.6(14) .
F92 C92 C93 C94 -179.9(8) .
C91 C92 C93 F93 177.7(8) .
F92 C92 C93 F93 1.4(12) .
F93 C93 C94 F94 -1.7(14) .
C92 C93 C94 F94 179.6(8) .
F93 C93 C94 C95 178.5(8) .
C92 C93 C94 C95 -0.2(14) .
C93 C94 C95 F95 -177.9(8) .
F94 C94 C95 F95 2.3(13) .
C93 C94 C95 C96 -0.5(14) .
F94 C94 C95 C96 179.7(7) .
C92 C91 C96 F96 175.8(7) .
B52 C91 C96 F96 3.2(11) .
C92 C91 C96 C95 -8.1(12) .
B52 C91 C96 C95 179.3(7) .
F95 C95 C96 F96 -1.3(11) .
C94 C95 C96 F96 -178.8(8) .
F95 C95 C96 C91 -177.6(7) .
C94 C95 C96 C91 4.9(13) .
N51 B52 C101 C102 -176.2(6) .
C81 B52 C101 C102 -53.5(8) .
C91 B52 C101 C102 68.1(8) .
N51 B52 C101 C106 11.5(10) .
C81 B52 C101 C106 134.2(7) .
C91 B52 C101 C106 -104.1(8) .
C106 C101 C102 F102 175.5(6) .
B52 C101 C102 F102 2.0(10) .
C106 C101 C102 C103 -2.3(12) .
B52 C101 C102 C103 -175.8(7) .
F102 C102 C103 F103 2.2(12) .
C101 C102 C103 F103 -179.8(8) .
F102 C102 C103 C104 -179.3(8) .
C101 C102 C103 C104 -1.3(14) .
F103 C103 C104 F104 -0.7(16) .
C102 C103 C104 F104 -179.4(8) .
F103 C103 C104 C105 -178.9(8) .
C102 C103 C104 C105 2.5(16) .
C103 C104 C105 F105 176.3(9) .
F104 C104 C105 F105 -2.0(14) .
C103 C104 C105 C106 0.0(15) .
F104 C104 C105 C106 -178.3(7) .
C102 C101 C106 F106 -177.7(6) .
B52 C101 C106 F106 -5.1(12) .
C102 C101 C106 C105 5.0(11) .
B52 C101 C106 C105 177.6(7) .
F105 C105 C106 F106 1.9(11) .
C104 C105 C106 F106 178.4(7) .
F105 C105 C106 C101 179.3(7) .
C104 C105 C106 C101 -4.1(12) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 470 77 ' '
2 0.000 0.500 0.000 470 76 ' '
3 0.667 0.229 0.177 7 1 ' '
4 0.667 0.271 0.677 7 0 ' '
5 0.333 0.729 0.323 7 1 ' '
6 0.333 0.771 0.823 7 1 ' '
