#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:32:51 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/83/7128308.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_7128308
loop_
_publ_author_name
'Hauser, Adrian'
'Münzfeld, Luca'
'Roesky, Peter W.'
_publ_section_title
;
 Reactivity of mono- and divalent aluminium compounds towards group 15
 nanoparticles.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5503
_journal_page_last               5506
_journal_paper_doi               10.1039/d1cc01475g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C30 H45 Al3 As Br3'
_chemical_formula_sum            'C30 H45 Al3 As Br3'
_chemical_formula_weight         801.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                95.614(3)
_cell_angle_beta                 90.722(3)
_cell_angle_gamma                108.785(3)
_cell_formula_units_Z            4
_cell_length_a                   11.3402(4)
_cell_length_b                   16.7244(7)
_cell_length_c                   18.6143(8)
_cell_measurement_reflns_used    40134
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      1.61
_cell_volume                     3322.6(2)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_details
;
 505 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32558
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.365
_diffrn_reflns_theta_min         1.606
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.729
_exptl_absorpt_correction_T_max  0.4261
_exptl_absorpt_correction_T_min  0.2490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         17117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0476
_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)+(0.0688P)²+2.2396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1291
_reflns_d_resolution_high        0.683
_reflns_d_resolution_low         12.683
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              14
_reflns_limit_h_min              -16
_reflns_limit_k_max              22
_reflns_limit_k_min              -22
_reflns_limit_l_max              25
_reflns_limit_l_min              -24
_reflns_number_gt                12003
_reflns_number_total             17117
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            d1cc01475g2.cif
_cod_data_source_block           ah002_b
_cod_depositor_comments
'Adding full bibliography for 7128306--7128309.cif.'
_cod_database_code               7128308
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.493
_shelx_estimated_absorpt_t_min   0.299
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C29(H29A,H29B,H29C), C9(H9A,H9B,
 H9C), C39(H39A,H39B,H39C), C56(H56A,H56B,H56C), C49(H49A,H49B,H49C), C10(H10A,
 H10B,H10C), C57(H57A,H57B,H57C), C8(H8A,H8B,H8C), C60(H60A,H60B,H60C),
 C28(H28A,H28B,H28C), C50(H50A,H50B,H50C), C48(H48A,H48B,H48C), C30(H30A,H30B,
 H30C), C37(H37A,H37B,H37C), C27(H27A,H27B,H27C), C40(H40A,H40B,H40C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C26(H26A,
 H26B,H26C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C19(H19A,H19B,H19C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
As2 As 0.46126(3) 0.76761(2) 0.72769(2) 0.01654(9) Uani 1 1 d . . . . .
As1 As 0.97018(3) 0.73768(2) 0.25927(2) 0.01774(9) Uani 1 1 d . . . . .
Br5 Br 0.52102(3) 0.98428(3) 0.66448(2) 0.02220(9) Uani 1 1 d . . . . .
Br1 Br 0.89327(4) 0.51987(3) 0.31744(2) 0.02364(9) Uani 1 1 d . . . . .
Br3 Br 0.67130(3) 0.56959(3) 0.19847(2) 0.02317(9) Uani 1 1 d . . . . .
Br4 Br 0.75263(3) 0.95069(3) 0.78523(2) 0.02456(10) Uani 1 1 d . . . . .
Br6 Br 0.46063(4) 0.95905(3) 0.85294(2) 0.02424(10) Uani 1 1 d . . . . .
Br2 Br 0.96442(4) 0.54693(3) 0.13246(2) 0.02592(10) Uani 1 1 d . . . . .
Al6 Al 0.35928(10) 0.87372(8) 0.73297(6) 0.0190(2) Uani 1 1 d . . . . .
Al5 Al 0.62299(10) 0.86845(8) 0.66923(7) 0.0198(2) Uani 1 1 d . . . . .
Al3 Al 0.79879(10) 0.63977(8) 0.31657(6) 0.0183(2) Uani 1 1 d . . . . .
Al4 Al 0.56789(10) 0.84291(8) 0.83946(6) 0.0206(2) Uani 1 1 d . . . . .
Al2 Al 0.86570(11) 0.66833(8) 0.14457(7) 0.0211(2) Uani 1 1 d . . . . .
Al1 Al 1.06495(11) 0.62729(8) 0.25349(7) 0.0215(3) Uani 1 1 d . . . . .
C51 C 0.2094(3) 0.9179(3) 0.7072(2) 0.0205(8) Uani 1 1 d . . . . .
C52 C 0.2060(3) 0.8568(3) 0.6474(2) 0.0201(8) Uani 1 1 d . . . . .
C53 C 0.1683(3) 0.7751(3) 0.6720(2) 0.0197(8) Uani 1 1 d . . . . .
C54 C 0.1485(3) 0.7850(3) 0.7473(2) 0.0205(8) Uani 1 1 d . . . . .
C55 C 0.1721(3) 0.8723(3) 0.7693(2) 0.0196(8) Uani 1 1 d . . . . .
C1 C 1.2108(4) 0.5747(3) 0.2687(2) 0.0242(9) Uani 1 1 d . . . . .
C5 C 1.2101(3) 0.6246(3) 0.3372(2) 0.0238(9) Uani 1 1 d . . . . .
C34 C 0.6389(4) 0.8528(3) 0.9475(2) 0.0229(8) Uani 1 1 d . . . . .
C3 C 1.2812(3) 0.7163(3) 0.2514(2) 0.0267(9) Uani 1 1 d . . . . .
C33 C 0.6954(4) 0.7986(3) 0.9063(2) 0.0240(9) Uani 1 1 d . . . . .
C21 C 0.7014(3) 0.5963(3) 0.4158(2) 0.0217(8) Uani 1 1 d . . . . .
C35 C 0.5089(4) 0.8045(3) 0.9499(2) 0.0228(8) Uani 1 1 d . . . . .
C2 C 1.2573(3) 0.6341(3) 0.2168(2) 0.0262(9) Uani 1 1 d . . . . .
C58 C 0.1566(4) 0.6935(3) 0.6281(2) 0.0262(9) Uani 1 1 d . . . . .
H58A H 0.180442 0.704498 0.578642 0.039 Uiso 1 1 calc R U . . .
H58B H 0.070062 0.655718 0.627108 0.039 Uiso 1 1 calc R U . . .
H58C H 0.211530 0.666516 0.649444 0.039 Uiso 1 1 calc R U . . .
C4 C 1.2529(3) 0.7112(3) 0.3246(2) 0.0227(8) Uani 1 1 d . . . . .
C23 C 0.6709(4) 0.7089(3) 0.3656(2) 0.0224(8) Uani 1 1 d . . . . .
C44 C 0.6044(3) 0.7788(3) 0.5552(2) 0.0213(8) Uani 1 1 d . . . . .
C24 C 0.7828(4) 0.7404(3) 0.4089(2) 0.0230(8) Uani 1 1 d . . . . .
C42 C 0.7634(4) 0.9026(3) 0.5940(2) 0.0274(9) Uani 1 1 d . . . . .
C22 C 0.6196(3) 0.6199(3) 0.3708(2) 0.0222(8) Uani 1 1 d . . . . .
C59 C 0.1110(4) 0.7148(3) 0.7947(3) 0.0336(11) Uani 1 1 d . . . . .
H59A H 0.143025 0.669252 0.776065 0.050 Uiso 1 1 calc R U . . .
H59B H 0.019872 0.692437 0.795129 0.050 Uiso 1 1 calc R U . . .
H59C H 0.145599 0.736464 0.843947 0.050 Uiso 1 1 calc R U . . .
C45 C 0.6881(4) 0.7579(3) 0.6010(2) 0.0225(8) Uani 1 1 d . . . . .
C43 C 0.6505(4) 0.8676(3) 0.5496(2) 0.0227(8) Uani 1 1 d . . . . .
C25 C 0.8043(4) 0.6709(3) 0.4388(2) 0.0240(9) Uani 1 1 d . . . . .
C32 C 0.6016(4) 0.7209(3) 0.8835(2) 0.0261(9) Uani 1 1 d . . . . .
C29 C 0.8681(4) 0.8306(3) 0.4208(3) 0.0318(10) Uani 1 1 d . . . . .
H29A H 0.954529 0.831282 0.426204 0.048 Uiso 1 1 calc R U . . .
H29B H 0.846225 0.858973 0.464742 0.048 Uiso 1 1 calc R U . . .
H29C H 0.859323 0.860369 0.379334 0.048 Uiso 1 1 calc R U . . .
C9 C 1.2598(4) 0.7848(3) 0.3789(2) 0.0302(10) Uani 1 1 d . . . . .
H9A H 1.208349 0.816565 0.361208 0.045 Uiso 1 1 calc R U . . .
H9B H 1.346569 0.822177 0.386241 0.045 Uiso 1 1 calc R U . . .
H9C H 1.229180 0.763984 0.424807 0.045 Uiso 1 1 calc R U . . .
C41 C 0.7860(4) 0.8333(3) 0.6254(2) 0.0264(9) Uani 1 1 d . . . . .
C39 C 0.7061(4) 0.9373(3) 0.9879(2) 0.0330(10) Uani 1 1 d . . . . .
H39A H 0.774516 0.968781 0.959498 0.050 Uiso 1 1 calc R U . . .
H39B H 0.739930 0.929174 1.034352 0.050 Uiso 1 1 calc R U . . .
H39C H 0.648116 0.969426 0.996442 0.050 Uiso 1 1 calc R U . . .
C56 C 0.2296(4) 1.0108(3) 0.7053(3) 0.0294(10) Uani 1 1 d . . . . .
H56A H 0.276619 1.042628 0.749306 0.044 Uiso 1 1 calc R U . . .
H56B H 0.148788 1.020136 0.702296 0.044 Uiso 1 1 calc R U . . .
H56C H 0.276692 1.030313 0.662960 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4872(4) 0.7246(3) 0.9103(2) 0.0239(9) Uani 1 1 d . . . . .
C49 C 0.4862(4) 0.7167(3) 0.5202(2) 0.0290(9) Uani 1 1 d . . . . .
H49A H 0.431994 0.689516 0.557508 0.044 Uiso 1 1 calc R U . . .
H49B H 0.506065 0.673325 0.487942 0.044 Uiso 1 1 calc R U . . .
H49C H 0.443433 0.746714 0.492206 0.044 Uiso 1 1 calc R U . . .
C10 C 1.1818(4) 0.5902(3) 0.4084(2) 0.0316(10) Uani 1 1 d . . . . .
H10A H 1.142313 0.625134 0.438266 0.047 Uiso 1 1 calc R U . . .
H10B H 1.259328 0.591469 0.433020 0.047 Uiso 1 1 calc R U . . .
H10C H 1.125050 0.531580 0.400675 0.047 Uiso 1 1 calc R U . . .
C57 C 0.2282(4) 0.8749(3) 0.5702(2) 0.0296(10) Uani 1 1 d . . . . .
H57A H 0.282046 0.933855 0.569166 0.044 Uiso 1 1 calc R U . . .
H57B H 0.148326 0.866380 0.544637 0.044 Uiso 1 1 calc R U . . .
H57C H 0.268774 0.836422 0.546581 0.044 Uiso 1 1 calc R U . . .
C8 C 1.3267(4) 0.7981(3) 0.2169(3) 0.0349(11) Uani 1 1 d . . . . .
H8A H 1.323171 0.785341 0.164222 0.052 Uiso 1 1 calc R U . . .
H8B H 1.412918 0.829316 0.233991 0.052 Uiso 1 1 calc R U . . .
H8C H 1.273653 0.832847 0.230023 0.052 Uiso 1 1 calc R U . . .
C60 C 0.1480(4) 0.9110(3) 0.8414(2) 0.0321(10) Uani 1 1 d . . . . .
H60A H 0.156944 0.875802 0.878890 0.048 Uiso 1 1 calc R U . . .
H60B H 0.063260 0.914174 0.840493 0.048 Uiso 1 1 calc R U . . .
H60C H 0.208199 0.968259 0.851930 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6139(4) 0.7604(3) 0.3230(3) 0.0314(10) Uani 1 1 d . . . . .
H28A H 0.680258 0.806968 0.305251 0.047 Uiso 1 1 calc R U . . .
H28B H 0.561304 0.783900 0.354137 0.047 Uiso 1 1 calc R U . . .
H28C H 0.563006 0.724014 0.281902 0.047 Uiso 1 1 calc R U . . .
C50 C 0.6694(4) 0.6703(3) 0.6222(3) 0.0343(11) Uani 1 1 d . . . . .
H50A H 0.737523 0.672165 0.655879 0.051 Uiso 1 1 calc R U . . .
H50B H 0.668650 0.631660 0.578943 0.051 Uiso 1 1 calc R U . . .
H50C H 0.589752 0.650069 0.645503 0.051 Uiso 1 1 calc R U . . .
C48 C 0.5984(5) 0.9151(3) 0.5004(2) 0.0327(10) Uani 1 1 d . . . . .
H48A H 0.507410 0.889675 0.495735 0.049 Uiso 1 1 calc R U . . .
H48B H 0.633168 0.911961 0.452646 0.049 Uiso 1 1 calc R U . . .
H48C H 0.620493 0.974663 0.520568 0.049 Uiso 1 1 calc R U . . .
C30 C 0.9137(4) 0.6774(3) 0.4884(2) 0.0334(11) Uani 1 1 d . . . . .
H30A H 0.918107 0.620405 0.492443 0.050 Uiso 1 1 calc R U . . .
H30B H 0.903465 0.703652 0.536250 0.050 Uiso 1 1 calc R U . . .
H30C H 0.990774 0.712217 0.468618 0.050 Uiso 1 1 calc R U . . .
C37 C 0.6185(5) 0.6479(3) 0.8351(2) 0.0360(11) Uani 1 1 d . . . . .
H37A H 0.543688 0.597960 0.835026 0.054 Uiso 1 1 calc R U . . .
H37B H 0.690879 0.634605 0.853042 0.054 Uiso 1 1 calc R U . . .
H37C H 0.631822 0.663741 0.785799 0.054 Uiso 1 1 calc R U . . .
C27 C 0.4940(4) 0.5619(3) 0.3403(3) 0.0299(10) Uani 1 1 d . . . . .
H27A H 0.466229 0.587130 0.300645 0.045 Uiso 1 1 calc R U . . .
H27B H 0.433481 0.554437 0.378253 0.045 Uiso 1 1 calc R U . . .
H27C H 0.500562 0.506633 0.322033 0.045 Uiso 1 1 calc R U . . .
C40 C 0.4152(4) 0.8334(3) 0.9932(2) 0.0315(10) Uani 1 1 d . . . . .
H40A H 0.448981 0.894768 1.007005 0.047 Uiso 1 1 calc R U . . .
H40B H 0.398142 0.803793 1.036721 0.047 Uiso 1 1 calc R U . . .
H40C H 0.337650 0.820203 0.963760 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3643(4) 0.6542(3) 0.8979(3) 0.0335(10) Uani 1 1 d . . . . .
H36A H 0.297320 0.674811 0.915837 0.050 Uiso 1 1 calc R U . . .
H36B H 0.366641 0.606310 0.923619 0.050 Uiso 1 1 calc R U . . .
H36C H 0.348966 0.635619 0.846026 0.050 Uiso 1 1 calc R U . . .
C38 C 0.8330(4) 0.8190(3) 0.8972(3) 0.0344(11) Uani 1 1 d . . . . .
H38A H 0.847153 0.793822 0.849651 0.052 Uiso 1 1 calc R U . . .
H38B H 0.868769 0.795625 0.935000 0.052 Uiso 1 1 calc R U . . .
H38C H 0.872902 0.880731 0.901057 0.052 Uiso 1 1 calc R U . . .
C6 C 1.1843(4) 0.4802(3) 0.2581(3) 0.0363(11) Uani 1 1 d . . . . .
H6A H 1.124678 0.453258 0.293300 0.054 Uiso 1 1 calc R U . . .
H6B H 1.261960 0.467497 0.265152 0.054 Uiso 1 1 calc R U . . .
H6C H 1.148937 0.458087 0.209082 0.054 Uiso 1 1 calc R U . . .
C7 C 1.2869(4) 0.6088(3) 0.1404(3) 0.0397(12) Uani 1 1 d . . . . .
H7A H 1.222702 0.555876 0.120880 0.060 Uiso 1 1 calc R U . . .
H7B H 1.368407 0.600254 0.140959 0.060 Uiso 1 1 calc R U . . .
H7C H 1.288590 0.653811 0.110108 0.060 Uiso 1 1 calc R U . . .
C26 C 0.6768(4) 0.5093(3) 0.4401(3) 0.0339(11) Uani 1 1 d . . . . .
H26A H 0.644754 0.466089 0.398774 0.051 Uiso 1 1 calc R U . . .
H26B H 0.615077 0.500598 0.477408 0.051 Uiso 1 1 calc R U . . .
H26C H 0.754521 0.504610 0.459837 0.051 Uiso 1 1 calc R U . . .
C47 C 0.8520(4) 0.9916(3) 0.5969(3) 0.0398(12) Uani 1 1 d . . . . .
H47A H 0.805246 1.030461 0.589572 0.060 Uiso 1 1 calc R U . . .
H47B H 0.911810 0.994683 0.558878 0.060 Uiso 1 1 calc R U . . .
H47C H 0.896866 1.007733 0.644192 0.060 Uiso 1 1 calc R U . . .
C46 C 0.8989(4) 0.8392(4) 0.6709(3) 0.0472(14) Uani 1 1 d . . . . .
H46A H 0.930882 0.895623 0.698033 0.071 Uiso 1 1 calc R U . . .
H46B H 0.963233 0.829821 0.639698 0.071 Uiso 1 1 calc R U . . .
H46C H 0.876360 0.795827 0.704686 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8830(4) 0.7960(3) 0.0943(2) 0.0230(8) Uani 1 1 d . . . . .
C15 C 0.9602(4) 0.7547(3) 0.0582(2) 0.0290(10) Uani 1 1 d . . . . .
C13 C 0.7592(4) 0.7399(3) 0.0868(2) 0.0303(10) Uani 1 1 d . . . . .
C12 C 0.7573(5) 0.6653(3) 0.0457(3) 0.0422(13) Uani 1 1 d . . . . .
C19 C 0.9292(6) 0.8828(3) 0.1352(3) 0.0463(14) Uani 1 1 d . . . . .
H19A H 0.862060 0.892745 0.163581 0.069 Uiso 1 1 calc R U . . .
H19B H 0.955686 0.925526 0.101109 0.069 Uiso 1 1 calc R U . . .
H19C H 0.999984 0.886787 0.167730 0.069 Uiso 1 1 calc R U . . .
C11 C 0.8812(6) 0.6731(3) 0.0267(3) 0.0446(13) Uani 1 1 d . . . . .
C18 C 0.6464(5) 0.7590(5) 0.1150(3) 0.066(2) Uani 1 1 d . . . . .
H18A H 0.593070 0.709968 0.137113 0.098 Uiso 1 1 calc R U . . .
H18B H 0.599714 0.770903 0.075070 0.098 Uiso 1 1 calc R U . . .
H18C H 0.672999 0.808663 0.151323 0.098 Uiso 1 1 calc R U . . .
C20 C 1.0971(5) 0.7910(5) 0.0522(3) 0.066(2) Uani 1 1 d . . . . .
H20A H 1.132264 0.834828 0.092742 0.099 Uiso 1 1 calc R U . . .
H20B H 1.114759 0.816359 0.006608 0.099 Uiso 1 1 calc R U . . .
H20C H 1.134637 0.745947 0.053350 0.099 Uiso 1 1 calc R U . . .
C17 C 0.6429(6) 0.5921(4) 0.0193(3) 0.084(3) Uani 1 1 d . . . . .
H17A H 0.665998 0.540802 0.007772 0.125 Uiso 1 1 calc R U . . .
H17B H 0.606414 0.605349 -0.024186 0.125 Uiso 1 1 calc R U . . .
H17C H 0.581885 0.582512 0.056982 0.125 Uiso 1 1 calc R U . . .
C16 C 0.9237(9) 0.6142(5) -0.0251(3) 0.093(3) Uani 1 1 d . . . . .
H16A H 1.012487 0.623515 -0.015146 0.139 Uiso 1 1 calc R U . . .
H16B H 0.910842 0.625514 -0.074761 0.139 Uiso 1 1 calc R U . . .
H16C H 0.875535 0.555176 -0.019150 0.139 Uiso 1 1 calc R U . . .
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -3 0.1390
2 -3 8 0.1120
-5 1 0 0.1640
6 -1 -1 0.1730
-1 9 3 0.0760
1 -6 -2 0.0980
-4 -8 -1 0.1070
5 1 -5 0.1590
-1 1 -2 0.1780
0 -4 11 0.1390
1 -3 -8 0.1130
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
Al6 As2 Al5 85.05(4) . . ?
Al6 As2 Al4 85.31(4) . . ?
Al5 As2 Al4 85.70(4) . . ?
Al2 As1 Al3 86.93(4) . . ?
Al1 As1 Al3 86.21(4) . . ?
Al1 As1 Al2 85.84(4) . . ?
Al5 Br5 Al6 78.22(4) . . ?
Al3 Br1 Al1 80.25(4) . . ?
Al3 Br3 Al2 81.01(4) . . ?
Al4 Br4 Al5 78.67(4) . . ?
Al6 Br6 Al4 78.37(4) . . ?
Al1 Br2 Al2 79.19(4) . . ?
As2 Al6 Br5 97.90(4) . . ?
As2 Al6 Br6 98.63(4) . . ?
As2 Al6 C53 92.80(10) . . ?
As2 Al6 C54 99.41(11) . . ?
Br6 Al6 Br5 89.02(4) . . ?
C51 Al6 As2 152.73(13) . . ?
C51 Al6 Br5 94.16(12) . . ?
C51 Al6 Br6 105.97(12) . . ?
C51 Al6 C52 37.66(15) . . ?
C51 Al6 C53 60.15(14) . . ?
C51 Al6 C54 60.80(15) . . ?
C51 Al6 C55 38.51(15) . . ?
C52 Al6 As2 117.18(11) . . ?
C52 Al6 Br5 92.12(11) . . ?
C52 Al6 Br6 143.61(11) . . ?
C52 Al6 C53 34.76(13) . . ?
C52 Al6 C54 58.78(14) . . ?
C53 Al6 Br5 121.56(10) . . ?
C53 Al6 Br6 145.54(10) . . ?
C54 Al6 Br5 150.59(11) . . ?
C54 Al6 Br6 111.53(11) . . ?
C54 Al6 C53 34.15(13) . . ?
C55 Al6 As2 131.85(12) . . ?
C55 Al6 Br5 129.67(12) . . ?
C55 Al6 Br6 90.20(11) . . ?
C55 Al6 C52 61.71(14) . . ?
C55 Al6 C53 58.82(14) . . ?
C55 Al6 C54 35.22(14) . . ?
As2 Al5 Br5 98.69(4) . . ?
As2 Al5 Br4 97.48(4) . . ?
As2 Al5 C44 96.16(10) . . ?
As2 Al5 C45 93.50(11) . . ?
Br5 Al5 Br4 89.96(4) . . ?
C44 Al5 Br5 113.98(11) . . ?
C44 Al5 Br4 150.18(10) . . ?
C44 Al5 C45 33.59(14) . . ?
C42 Al5 As2 153.53(14) . . ?
C42 Al5 Br5 102.16(14) . . ?
C42 Al5 Br4 98.65(13) . . ?
C42 Al5 C44 60.43(15) . . ?
C42 Al5 C45 60.27(16) . . ?
C42 Al5 C43 38.25(16) . . ?
C42 Al5 C41 38.35(17) . . ?
C45 Al5 Br5 146.85(11) . . ?
C45 Al5 Br4 118.95(11) . . ?
C43 Al5 As2 126.55(12) . . ?
C43 Al5 Br5 90.02(11) . . ?
C43 Al5 Br4 135.39(12) . . ?
C43 Al5 C44 34.98(14) . . ?
C43 Al5 C45 58.41(15) . . ?
C41 Al5 As2 120.40(13) . . ?
C41 Al5 Br5 140.20(13) . . ?
C41 Al5 Br4 91.89(12) . . ?
C41 Al5 C44 58.39(14) . . ?
C41 Al5 C45 34.68(15) . . ?
C41 Al5 C43 61.82(15) . . ?
As1 Al3 Br1 96.68(4) . . ?
As1 Al3 Br3 95.73(4) . . ?
Br1 Al3 Br3 91.38(4) . . ?
C21 Al3 As1 150.05(12) . . ?
C21 Al3 Br1 88.17(11) . . ?
C21 Al3 Br3 113.75(11) . . ?
C21 Al3 C23 61.48(15) . . ?
C21 Al3 C24 60.60(15) . . ?
C21 Al3 C25 37.01(15) . . ?
C23 Al3 As1 110.32(11) . . ?
C23 Al3 Br1 149.61(12) . . ?
C23 Al3 Br3 99.28(11) . . ?
C23 Al3 C24 35.69(14) . . ?
C23 Al3 C25 60.63(15) . . ?
C24 Al3 As1 95.36(11) . . ?
C24 Al3 Br1 131.03(12) . . ?
C24 Al3 Br3 134.19(11) . . ?
C22 Al3 As1 146.92(12) . . ?
C22 Al3 Br1 116.12(12) . . ?
C22 Al3 Br3 88.09(11) . . ?
C22 Al3 C21 37.05(15) . . ?
C22 Al3 C23 36.95(15) . . ?
C22 Al3 C24 60.43(15) . . ?
C22 Al3 C25 61.40(14) . . ?
C25 Al3 As1 113.06(11) . . ?
C25 Al3 Br1 96.55(12) . . ?
C25 Al3 Br3 148.87(11) . . ?
C25 Al3 C24 35.88(15) . . ?
As2 Al4 Br4 98.05(4) . . ?
As2 Al4 Br6 97.67(4) . . ?
As2 Al4 C31 95.23(11) . . ?
Br4 Al4 Br6 88.11(4) . . ?
C34 Al4 As2 154.69(14) . . ?
C34 Al4 Br4 100.58(12) . . ?
C34 Al4 Br6 99.90(12) . . ?
C34 Al4 C33 38.37(15) . . ?
C34 Al4 C35 38.12(15) . . ?
C34 Al4 C32 60.82(16) . . ?
C34 Al4 C31 60.59(16) . . ?
C33 Al4 As2 124.34(13) . . ?
C33 Al4 Br4 92.07(11) . . ?
C33 Al4 Br6 137.43(12) . . ?
C33 Al4 C35 61.60(14) . . ?
C33 Al4 C32 35.11(15) . . ?
C33 Al4 C31 58.75(15) . . ?
C35 Al4 As2 123.97(12) . . ?
C35 Al4 Br4 137.67(12) . . ?
C35 Al4 Br6 90.89(12) . . ?
C35 Al4 C32 58.56(15) . . ?
C35 Al4 C31 34.76(15) . . ?
C32 Al4 As2 95.23(11) . . ?
C32 Al4 Br4 118.00(11) . . ?
C32 Al4 Br6 148.83(11) . . ?
C32 Al4 C31 34.02(14) . . ?
C31 Al4 Br4 150.38(11) . . ?
C31 Al4 Br6 116.22(11) . . ?
As1 Al2 Br3 96.04(4) . . ?
As1 Al2 Br2 96.63(4) . . ?
Br3 Al2 Br2 90.39(4) . . ?
C14 Al2 As1 95.07(11) . . ?
C14 Al2 Br3 126.99(11) . . ?
C14 Al2 Br2 139.18(11) . . ?
C15 Al2 As1 106.23(13) . . ?
C15 Al2 Br3 151.62(12) . . ?
C15 Al2 Br2 103.98(12) . . ?
C15 Al2 C14 35.28(15) . . ?
C13 Al2 As1 116.03(14) . . ?
C13 Al2 Br3 94.80(12) . . ?
C13 Al2 Br2 146.07(14) . . ?
C13 Al2 C14 35.31(15) . . ?
C13 Al2 C15 59.82(15) . . ?
C12 Al2 As1 152.11(16) . . ?
C12 Al2 Br3 90.71(14) . . ?
C12 Al2 Br2 110.38(17) . . ?
C12 Al2 C14 59.97(17) . . ?
C12 Al2 C15 61.48(17) . . ?
C12 Al2 C13 36.22(19) . . ?
C12 Al2 C11 37.7(2) . . ?
C11 Al2 As1 141.96(17) . . ?
C11 Al2 Br3 121.76(17) . . ?
C11 Al2 Br2 87.88(14) . . ?
C11 Al2 C14 60.14(17) . . ?
C11 Al2 C15 36.91(19) . . ?
C11 Al2 C13 61.03(18) . . ?
As1 Al1 Br1 96.81(4) . . ?
As1 Al1 Br2 98.33(4) . . ?
As1 Al1 C3 98.32(12) . . ?
As1 Al1 C4 95.66(11) . . ?
Br2 Al1 Br1 88.50(4) . . ?
C1 Al1 As1 155.81(13) . . ?
C1 Al1 Br1 97.94(13) . . ?
C1 Al1 Br2 101.12(12) . . ?
C1 Al1 C5 38.47(15) . . ?
C1 Al1 C3 60.13(16) . . ?
C1 Al1 C2 37.97(16) . . ?
C1 Al1 C4 60.44(15) . . ?
C5 Al1 As1 122.55(12) . . ?
C5 Al1 Br1 90.50(11) . . ?
C5 Al1 Br2 138.89(12) . . ?
C5 Al1 C3 58.46(15) . . ?
C5 Al1 C4 34.88(15) . . ?
C3 Al1 Br1 148.86(12) . . ?
C3 Al1 Br2 115.85(12) . . ?
C3 Al1 C4 33.75(14) . . ?
C2 Al1 As1 127.88(13) . . ?
C2 Al1 Br1 134.74(13) . . ?
C2 Al1 Br2 91.25(11) . . ?
C2 Al1 C5 61.61(15) . . ?
C2 Al1 C3 34.49(15) . . ?
C2 Al1 C4 58.20(14) . . ?
C4 Al1 Br1 117.66(11) . . ?
C4 Al1 Br2 148.53(11) . . ?
C52 C51 Al6 76.7(2) . . ?
C52 C51 C55 107.3(3) . . ?
C52 C51 C56 127.2(4) . . ?
C55 C51 Al6 74.6(2) . . ?
C55 C51 C56 125.0(4) . . ?
C56 C51 Al6 121.1(3) . . ?
C51 C52 Al6 65.7(2) . . ?
C51 C52 C57 125.8(4) . . ?
C53 C52 Al6 79.2(2) . . ?
C53 C52 C51 108.4(3) . . ?
C53 C52 C57 125.6(4) . . ?
C57 C52 Al6 124.5(3) . . ?
C52 C53 Al6 66.0(2) . . ?
C52 C53 C54 107.9(4) . . ?
C52 C53 C58 126.3(4) . . ?
C54 C53 Al6 71.5(2) . . ?
C54 C53 C58 125.7(4) . . ?
C58 C53 Al6 126.0(3) . . ?
C53 C54 Al6 74.3(2) . . ?
C53 C54 C59 125.3(4) . . ?
C55 C54 Al6 65.5(2) . . ?
C55 C54 C53 108.4(3) . . ?
C55 C54 C59 126.3(4) . . ?
C59 C54 Al6 125.2(3) . . ?
C51 C55 Al6 66.9(2) . . ?
C51 C55 C60 124.8(4) . . ?
C54 C55 Al6 79.3(2) . . ?
C54 C55 C51 107.9(3) . . ?
C54 C55 C60 126.9(4) . . ?
C60 C55 Al6 124.8(3) . . ?
C5 C1 Al1 75.6(2) . . ?
C5 C1 C6 125.6(4) . . ?
C2 C1 Al1 75.9(2) . . ?
C2 C1 C5 106.7(4) . . ?
C2 C1 C6 127.2(4) . . ?
C6 C1 Al1 120.5(3) . . ?
C1 C5 Al1 65.9(2) . . ?
C1 C5 C10 125.6(4) . . ?
C4 C5 Al1 78.9(2) . . ?
C4 C5 C1 107.2(4) . . ?
C4 C5 C10 126.9(4) . . ?
C10 C5 Al1 124.9(3) . . ?
C33 C34 Al4 74.9(2) . . ?
C33 C34 C39 126.0(4) . . ?
C35 C34 Al4 75.9(2) . . ?
C35 C34 C33 106.4(4) . . ?
C35 C34 C39 127.1(4) . . ?
C39 C34 Al4 121.0(3) . . ?
C2 C3 Al1 66.4(2) . . ?
C2 C3 C4 109.1(4) . . ?
C2 C3 C8 126.5(4) . . ?
C4 C3 Al1 73.2(2) . . ?
C4 C3 C8 124.4(4) . . ?
C8 C3 Al1 125.4(3) . . ?
C34 C33 Al4 66.7(2) . . ?
C34 C33 C38 124.8(4) . . ?
C32 C33 Al4 79.1(2) . . ?
C32 C33 C34 108.3(3) . . ?
C32 C33 C38 126.5(4) . . ?
C38 C33 Al4 125.1(3) . . ?
C22 C21 Al3 71.3(2) . . ?
C22 C21 C25 107.9(4) . . ?
C22 C21 C26 125.2(4) . . ?
C25 C21 Al3 73.5(2) . . ?
C25 C21 C26 126.7(4) . . ?
C26 C21 Al3 125.1(3) . . ?
C34 C35 Al4 66.0(2) . . ?
C34 C35 C40 124.9(4) . . ?
C31 C35 Al4 79.0(2) . . ?
C31 C35 C34 108.5(4) . . ?
C31 C35 C40 126.4(4) . . ?
C40 C35 Al4 124.4(3) . . ?
C1 C2 Al1 66.1(2) . . ?
C1 C2 C7 123.6(4) . . ?
C3 C2 Al1 79.1(2) . . ?
C3 C2 C1 108.3(4) . . ?
C3 C2 C7 127.7(4) . . ?
C7 C2 Al1 125.0(3) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C5 C4 Al1 66.2(2) . . ?
C5 C4 C9 125.7(4) . . ?
C3 C4 Al1 73.0(2) . . ?
C3 C4 C5 108.7(4) . . ?
C3 C4 C9 125.5(4) . . ?
C9 C4 Al1 123.9(3) . . ?
C24 C23 Al3 74.5(2) . . ?
C24 C23 C22 107.9(4) . . ?
C24 C23 C28 126.1(4) . . ?
C22 C23 Al3 69.5(2) . . ?
C22 C23 C28 126.0(4) . . ?
C28 C23 Al3 122.9(3) . . ?
C45 C44 Al5 73.7(2) . . ?
C45 C44 C43 108.6(4) . . ?
C45 C44 C49 124.8(4) . . ?
C43 C44 Al5 65.2(2) . . ?
C43 C44 C49 126.6(4) . . ?
C49 C44 Al5 126.1(3) . . ?
C23 C24 Al3 69.8(2) . . ?
C23 C24 C25 108.3(4) . . ?
C23 C24 C29 127.1(4) . . ?
C25 C24 Al3 69.9(2) . . ?
C25 C24 C29 124.7(4) . . ?
C29 C24 Al3 124.7(3) . . ?
C43 C42 Al5 76.3(2) . . ?
C43 C42 C41 107.2(4) . . ?
C43 C42 C47 126.0(4) . . ?
C41 C42 Al5 76.2(2) . . ?
C41 C42 C47 126.0(4) . . ?
C47 C42 Al5 121.3(3) . . ?
C21 C22 Al3 71.6(2) . . ?
C21 C22 C23 108.3(4) . . ?
C21 C22 C27 125.2(4) . . ?
C23 C22 Al3 73.5(2) . . ?
C23 C22 C27 126.3(4) . . ?
C27 C22 Al3 125.3(3) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C44 C45 Al5 72.7(2) . . ?
C44 C45 C41 108.4(4) . . ?
C44 C45 C50 124.5(4) . . ?
C41 C45 Al5 64.9(2) . . ?
C41 C45 C50 127.1(4) . . ?
C50 C45 Al5 125.7(3) . . ?
C44 C43 Al5 79.8(2) . . ?
C44 C43 C42 107.8(4) . . ?
C44 C43 C48 126.3(4) . . ?
C42 C43 Al5 65.5(2) . . ?
C42 C43 C48 125.7(4) . . ?
C48 C43 Al5 124.6(3) . . ?
C21 C25 Al3 69.5(2) . . ?
C21 C25 C30 127.1(4) . . ?
C24 C25 Al3 74.2(2) . . ?
C24 C25 C21 107.7(4) . . ?
C24 C25 C30 125.2(4) . . ?
C30 C25 Al3 123.9(3) . . ?
C33 C32 Al4 65.8(2) . . ?
C33 C32 C31 108.4(4) . . ?
C33 C32 C37 126.0(4) . . ?
C31 C32 Al4 73.5(2) . . ?
C31 C32 C37 125.5(4) . . ?
C37 C32 Al4 123.8(3) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C42 C41 Al5 65.5(2) . . ?
C42 C41 C46 125.8(4) . . ?
C45 C41 Al5 80.5(2) . . ?
C45 C41 C42 108.0(4) . . ?
C45 C41 C46 126.0(5) . . ?
C46 C41 Al5 123.3(3) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C35 C31 Al4 66.3(2) . . ?
C35 C31 C32 108.4(4) . . ?
C35 C31 C36 126.7(4) . . ?
C32 C31 Al4 72.5(2) . . ?
C32 C31 C36 124.9(4) . . ?
C36 C31 Al4 127.0(3) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C15 C14 Al2 70.1(2) . . ?
C15 C14 C19 124.6(4) . . ?
C13 C14 Al2 69.0(2) . . ?
C13 C14 C15 107.9(4) . . ?
C13 C14 C19 127.5(4) . . ?
C19 C14 Al2 124.7(3) . . ?
C14 C15 Al2 74.7(2) . . ?
C14 C15 C11 107.4(4) . . ?
C14 C15 C20 126.0(5) . . ?
C11 C15 Al2 67.9(3) . . ?
C11 C15 C20 126.6(5) . . ?
C20 C15 Al2 124.4(3) . . ?
C14 C13 Al2 75.7(2) . . ?
C14 C13 C18 125.7(5) . . ?
C12 C13 Al2 68.3(3) . . ?
C12 C13 C14 108.9(4) . . ?
C12 C13 C18 125.3(5) . . ?
C18 C13 Al2 124.5(3) . . ?
C13 C12 Al2 75.5(3) . . ?
C13 C12 C11 108.3(4) . . ?
C13 C12 C17 126.2(6) . . ?
C11 C12 Al2 72.0(3) . . ?
C11 C12 C17 125.2(6) . . ?
C17 C12 Al2 123.1(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C11 Al2 75.2(3) . . ?
C15 C11 C16 124.2(6) . . ?
C12 C11 Al2 70.3(3) . . ?
C12 C11 C15 107.4(4) . . ?
C12 C11 C16 127.9(6) . . ?
C16 C11 Al2 126.5(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As2 Al6 2.4057(12) . ?
As2 Al5 2.4103(12) . ?
As2 Al4 2.4123(13) . ?
As1 Al3 2.4374(12) . ?
As1 Al2 2.4236(13) . ?
As1 Al1 2.4118(13) . ?
Br5 Al6 2.5970(12) . ?
Br5 Al5 2.5635(13) . ?
Br1 Al3 2.5611(12) . ?
Br1 Al1 2.5806(13) . ?
Br3 Al3 2.5736(13) . ?
Br3 Al2 2.5746(12) . ?
Br4 Al5 2.5986(13) . ?
Br4 Al4 2.5757(13) . ?
Br6 Al6 2.5692(13) . ?
Br6 Al4 2.5979(13) . ?
Br2 Al2 2.6091(13) . ?
Br2 Al1 2.5569(13) . ?
Al6 C51 2.127(4) . ?
Al6 C52 2.272(4) . ?
Al6 C53 2.444(4) . ?
Al6 C54 2.407(4) . ?
Al6 C55 2.229(4) . ?
Al5 C44 2.441(4) . ?
Al5 C42 2.110(4) . ?
Al5 C45 2.454(4) . ?
Al5 C43 2.253(4) . ?
Al5 C41 2.252(4) . ?
Al3 C21 2.226(4) . ?
Al3 C23 2.275(4) . ?
Al3 C24 2.336(4) . ?
Al3 C22 2.223(4) . ?
Al3 C25 2.280(4) . ?
Al4 C34 2.128(4) . ?
Al4 C33 2.238(4) . ?
Al4 C35 2.259(4) . ?
Al4 C32 2.409(4) . ?
Al4 C31 2.422(4) . ?
Al2 C14 2.365(4) . ?
Al2 C15 2.306(4) . ?
Al2 C13 2.279(4) . ?
Al2 C12 2.187(5) . ?
Al2 C11 2.210(5) . ?
Al1 C1 2.136(4) . ?
Al1 C5 2.266(4) . ?
Al1 C3 2.427(4) . ?
Al1 C2 2.266(4) . ?
Al1 C4 2.430(4) . ?
C51 C52 1.427(6) . ?
C51 C55 1.440(6) . ?
C51 C56 1.499(5) . ?
C52 C53 1.418(5) . ?
C52 C57 1.505(6) . ?
C53 C54 1.425(6) . ?
C53 C58 1.486(6) . ?
C54 C55 1.413(6) . ?
C54 C59 1.493(6) . ?
C55 C60 1.500(6) . ?
C1 C5 1.456(6) . ?
C1 C2 1.437(6) . ?
C1 C6 1.503(6) . ?
C5 C4 1.416(6) . ?
C5 C10 1.493(6) . ?
C34 C33 1.438(6) . ?
C34 C35 1.438(5) . ?
C34 C39 1.493(6) . ?
C3 C2 1.400(6) . ?
C3 C4 1.410(6) . ?
C3 C8 1.509(6) . ?
C33 C32 1.411(6) . ?
C33 C38 1.502(6) . ?
C21 C22 1.414(6) . ?
C21 C25 1.431(6) . ?
C21 C26 1.506(6) . ?
C35 C31 1.407(6) . ?
C35 C40 1.512(5) . ?
C2 C7 1.515(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C4 C9 1.495(6) . ?
C23 C24 1.414(6) . ?
C23 C22 1.426(6) . ?
C23 C28 1.507(6) . ?
C44 C45 1.414(6) . ?
C44 C43 1.422(6) . ?
C44 C49 1.500(6) . ?
C24 C25 1.423(6) . ?
C24 C29 1.499(6) . ?
C42 C43 1.435(6) . ?
C42 C41 1.439(6) . ?
C42 C47 1.499(6) . ?
C22 C27 1.509(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C45 C41 1.416(6) . ?
C45 C50 1.503(6) . ?
C43 C48 1.500(6) . ?
C25 C30 1.506(6) . ?
C32 C31 1.413(6) . ?
C32 C37 1.510(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C41 C46 1.497(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C31 C36 1.505(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C14 C15 1.417(6) . ?
C14 C13 1.411(6) . ?
C14 C19 1.498(6) . ?
C15 C11 1.432(7) . ?
C15 C20 1.484(6) . ?
C13 C12 1.391(7) . ?
C13 C18 1.505(7) . ?
C12 C11 1.421(8) . ?
C12 C17 1.506(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 C16 1.505(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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
Al6 C51 C52 C53 68.5(3) . . . . ?
Al6 C51 C52 C57 -116.1(4) . . . . ?
Al6 C51 C55 C54 -69.5(3) . . . . ?
Al6 C51 C55 C60 117.4(4) . . . . ?
Al6 C52 C53 C54 59.4(3) . . . . ?
Al6 C52 C53 C58 -118.2(4) . . . . ?
Al6 C53 C54 C55 56.8(3) . . . . ?
Al6 C53 C54 C59 -122.4(4) . . . . ?
Al6 C54 C55 C51 61.3(2) . . . . ?
Al6 C54 C55 C60 -125.8(4) . . . . ?
Al5 C44 C45 C41 -55.1(3) . . . . ?
Al5 C44 C45 C50 121.9(4) . . . . ?
Al5 C44 C43 C42 60.0(3) . . . . ?
Al5 C44 C43 C48 -125.8(4) . . . . ?
Al5 C42 C43 C44 -69.5(3) . . . . ?
Al5 C42 C43 C48 116.2(4) . . . . ?
Al5 C42 C41 C45 70.1(3) . . . . ?
Al5 C42 C41 C46 -114.5(4) . . . . ?
Al5 C45 C41 C42 -60.2(3) . . . . ?
Al5 C45 C41 C46 124.5(5) . . . . ?
Al3 C21 C22 C23 -64.9(3) . . . . ?
Al3 C21 C22 C27 120.7(4) . . . . ?
Al3 C21 C25 C24 64.9(3) . . . . ?
Al3 C21 C25 C30 -117.6(4) . . . . ?
Al3 C23 C24 C25 -59.5(3) . . . . ?
Al3 C23 C24 C29 118.9(4) . . . . ?
Al3 C23 C22 C21 63.6(3) . . . . ?
Al3 C23 C22 C27 -122.0(4) . . . . ?
Al3 C24 C25 C21 -61.8(3) . . . . ?
Al3 C24 C25 C30 120.7(4) . . . . ?
Al4 C34 C33 C32 -68.9(3) . . . . ?
Al4 C34 C33 C38 117.6(4) . . . . ?
Al4 C34 C35 C31 68.3(3) . . . . ?
Al4 C34 C35 C40 -116.3(4) . . . . ?
Al4 C33 C32 C31 -61.4(3) . . . . ?
Al4 C33 C32 C37 115.3(4) . . . . ?
Al4 C35 C31 C32 60.5(3) . . . . ?
Al4 C35 C31 C36 -119.4(4) . . . . ?
Al4 C32 C31 C35 -56.7(3) . . . . ?
Al4 C32 C31 C36 123.3(4) . . . . ?
Al2 C14 C15 C11 60.3(3) . . . . ?
Al2 C14 C15 C20 -121.7(5) . . . . ?
Al2 C14 C13 C12 -60.6(3) . . . . ?
Al2 C14 C13 C18 122.5(4) . . . . ?
Al2 C15 C11 C12 63.4(3) . . . . ?
Al2 C15 C11 C16 -124.3(5) . . . . ?
Al2 C13 C12 C11 -65.1(3) . . . . ?
Al2 C13 C12 C17 120.6(5) . . . . ?
Al2 C12 C11 C15 -66.6(3) . . . . ?
Al2 C12 C11 C16 121.4(5) . . . . ?
Al1 C1 C5 C4 -68.9(3) . . . . ?
Al1 C1 C5 C10 116.8(4) . . . . ?
Al1 C1 C2 C3 68.6(3) . . . . ?
Al1 C1 C2 C7 -117.3(4) . . . . ?
Al1 C5 C4 C3 -60.9(3) . . . . ?
Al1 C5 C4 C9 115.7(4) . . . . ?
Al1 C3 C2 C1 -60.1(3) . . . . ?
Al1 C3 C2 C7 126.1(5) . . . . ?
Al1 C3 C4 C5 56.8(3) . . . . ?
Al1 C3 C4 C9 -119.9(4) . . . . ?
C51 C52 C53 Al6 -59.7(2) . . . . ?
C51 C52 C53 C54 -0.3(4) . . . . ?
C51 C52 C53 C58 -177.8(3) . . . . ?
C52 C51 C55 Al6 70.3(3) . . . . ?
C52 C51 C55 C54 0.8(4) . . . . ?
C52 C51 C55 C60 -172.3(4) . . . . ?
C52 C53 C54 Al6 -56.0(3) . . . . ?
C52 C53 C54 C55 0.8(4) . . . . ?
C52 C53 C54 C59 -178.4(4) . . . . ?
C53 C54 C55 Al6 -62.3(3) . . . . ?
C53 C54 C55 C51 -1.0(4) . . . . ?
C53 C54 C55 C60 171.9(4) . . . . ?
C55 C51 C52 Al6 -68.9(3) . . . . ?
C55 C51 C52 C53 -0.4(4) . . . . ?
C55 C51 C52 C57 175.0(4) . . . . ?
C1 C5 C4 Al1 60.3(3) . . . . ?
C1 C5 C4 C3 -0.7(4) . . . . ?
C1 C5 C4 C9 176.0(4) . . . . ?
C5 C1 C2 Al1 -69.9(3) . . . . ?
C5 C1 C2 C3 -1.3(4) . . . . ?
C5 C1 C2 C7 172.7(4) . . . . ?
C34 C33 C32 Al4 60.8(3) . . . . ?
C34 C33 C32 C31 -0.7(5) . . . . ?
C34 C33 C32 C37 176.1(4) . . . . ?
C34 C35 C31 Al4 -59.8(3) . . . . ?
C34 C35 C31 C32 0.7(5) . . . . ?
C34 C35 C31 C36 -179.3(4) . . . . ?
C33 C34 C35 Al4 -69.3(3) . . . . ?
C33 C34 C35 C31 -1.1(5) . . . . ?
C33 C34 C35 C40 174.4(4) . . . . ?
C33 C32 C31 Al4 56.7(3) . . . . ?
C33 C32 C31 C35 0.0(5) . . . . ?
C33 C32 C31 C36 179.9(4) . . . . ?
C35 C34 C33 Al4 70.0(3) . . . . ?
C35 C34 C33 C32 1.1(5) . . . . ?
C35 C34 C33 C38 -172.4(4) . . . . ?
C2 C1 C5 Al1 70.1(3) . . . . ?
C2 C1 C5 C4 1.2(4) . . . . ?
C2 C1 C5 C10 -173.1(4) . . . . ?
C2 C3 C4 Al1 -56.9(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C9 -176.8(4) . . . . ?
C58 C53 C54 Al6 121.6(4) . . . . ?
C58 C53 C54 C55 178.4(3) . . . . ?
C58 C53 C54 C59 -0.8(6) . . . . ?
C4 C3 C2 Al1 61.1(3) . . . . ?
C4 C3 C2 C1 0.9(4) . . . . ?
C4 C3 C2 C7 -172.8(4) . . . . ?
C23 C24 C25 Al3 59.5(3) . . . . ?
C23 C24 C25 C21 -2.4(4) . . . . ?
C23 C24 C25 C30 -179.9(4) . . . . ?
C44 C45 C41 Al5 59.9(3) . . . . ?
C44 C45 C41 C42 -0.3(4) . . . . ?
C44 C45 C41 C46 -175.6(4) . . . . ?
C24 C23 C22 Al3 -65.2(3) . . . . ?
C24 C23 C22 C21 -1.5(5) . . . . ?
C24 C23 C22 C27 172.8(4) . . . . ?
C22 C21 C25 Al3 -63.5(3) . . . . ?
C22 C21 C25 C24 1.4(5) . . . . ?
C22 C21 C25 C30 178.9(4) . . . . ?
C22 C23 C24 Al3 61.9(3) . . . . ?
C22 C23 C24 C25 2.4(4) . . . . ?
C22 C23 C24 C29 -179.2(4) . . . . ?
C59 C54 C55 Al6 116.9(4) . . . . ?
C59 C54 C55 C51 178.1(4) . . . . ?
C59 C54 C55 C60 -8.9(6) . . . . ?
C45 C44 C43 Al5 -61.2(3) . . . . ?
C45 C44 C43 C42 -1.3(4) . . . . ?
C45 C44 C43 C48 173.0(4) . . . . ?
C43 C44 C45 Al5 56.0(3) . . . . ?
C43 C44 C45 C41 1.0(4) . . . . ?
C43 C44 C45 C50 177.9(4) . . . . ?
C43 C42 C41 Al5 -70.6(3) . . . . ?
C43 C42 C41 C45 -0.5(4) . . . . ?
C43 C42 C41 C46 174.9(4) . . . . ?
C25 C21 C22 Al3 65.0(3) . . . . ?
C25 C21 C22 C23 0.1(5) . . . . ?
C25 C21 C22 C27 -174.4(4) . . . . ?
C29 C24 C25 Al3 -119.0(4) . . . . ?
C29 C24 C25 C21 179.2(4) . . . . ?
C29 C24 C25 C30 1.7(6) . . . . ?
C41 C42 C43 Al5 70.5(3) . . . . ?
C41 C42 C43 C44 1.1(4) . . . . ?
C41 C42 C43 C48 -173.2(4) . . . . ?
C39 C34 C33 Al4 -117.6(4) . . . . ?
C39 C34 C33 C32 173.5(4) . . . . ?
C39 C34 C33 C38 0.0(7) . . . . ?
C39 C34 C35 Al4 118.4(4) . . . . ?
C39 C34 C35 C31 -173.4(4) . . . . ?
C39 C34 C35 C40 2.1(7) . . . . ?
C56 C51 C52 Al6 119.1(4) . . . . ?
C56 C51 C52 C53 -172.4(4) . . . . ?
C56 C51 C52 C57 2.9(6) . . . . ?
C56 C51 C55 Al6 -117.4(4) . . . . ?
C56 C51 C55 C54 173.1(4) . . . . ?
C56 C51 C55 C60 0.0(6) . . . . ?
C49 C44 C45 Al5 -123.0(4) . . . . ?
C49 C44 C45 C41 -178.0(4) . . . . ?
C49 C44 C45 C50 -1.1(6) . . . . ?
C49 C44 C43 Al5 117.7(4) . . . . ?
C49 C44 C43 C42 177.7(4) . . . . ?
C49 C44 C43 C48 -8.0(7) . . . . ?
C10 C5 C4 Al1 -125.5(4) . . . . ?
C10 C5 C4 C3 173.5(4) . . . . ?
C10 C5 C4 C9 -9.8(6) . . . . ?
C57 C52 C53 Al6 125.0(4) . . . . ?
C57 C52 C53 C54 -175.6(4) . . . . ?
C57 C52 C53 C58 6.8(6) . . . . ?
C8 C3 C2 Al1 -117.5(4) . . . . ?
C8 C3 C2 C1 -177.7(4) . . . . ?
C8 C3 C2 C7 8.6(7) . . . . ?
C8 C3 C4 Al1 121.7(4) . . . . ?
C8 C3 C4 C5 178.5(4) . . . . ?
C8 C3 C4 C9 1.8(6) . . . . ?
C28 C23 C24 Al3 -119.7(4) . . . . ?
C28 C23 C24 C25 -179.2(4) . . . . ?
C28 C23 C24 C29 -0.8(7) . . . . ?
C28 C23 C22 Al3 116.4(4) . . . . ?
C28 C23 C22 C21 -179.9(4) . . . . ?
C28 C23 C22 C27 -5.6(7) . . . . ?
C50 C45 C41 Al5 -117.0(4) . . . . ?
C50 C45 C41 C42 -177.2(4) . . . . ?
C50 C45 C41 C46 7.5(7) . . . . ?
C37 C32 C31 Al4 -120.1(4) . . . . ?
C37 C32 C31 C35 -176.8(4) . . . . ?
C37 C32 C31 C36 3.2(7) . . . . ?
C40 C35 C31 Al4 124.8(4) . . . . ?
C40 C35 C31 C32 -174.7(4) . . . . ?
C40 C35 C31 C36 5.4(7) . . . . ?
C38 C33 C32 Al4 -125.9(4) . . . . ?
C38 C33 C32 C31 172.7(4) . . . . ?
C38 C33 C32 C37 -10.6(7) . . . . ?
C6 C1 C5 Al1 -117.4(4) . . . . ?
C6 C1 C5 C4 173.7(4) . . . . ?
C6 C1 C5 C10 -0.6(6) . . . . ?
C6 C1 C2 Al1 117.7(4) . . . . ?
C6 C1 C2 C3 -173.6(4) . . . . ?
C6 C1 C2 C7 0.4(6) . . . . ?
C26 C21 C22 Al3 -120.3(4) . . . . ?
C26 C21 C22 C23 174.9(4) . . . . ?
C26 C21 C22 C27 0.4(7) . . . . ?
C26 C21 C25 Al3 121.8(4) . . . . ?
C26 C21 C25 C24 -173.3(4) . . . . ?
C26 C21 C25 C30 4.2(7) . . . . ?
C47 C42 C43 Al5 -118.9(4) . . . . ?
C47 C42 C43 C44 171.6(4) . . . . ?
C47 C42 C43 C48 -2.7(7) . . . . ?
C47 C42 C41 Al5 118.9(4) . . . . ?
C47 C42 C41 C45 -171.0(4) . . . . ?
C47 C42 C41 C46 4.3(7) . . . . ?
C14 C15 C11 Al2 -64.7(3) . . . . ?
C14 C15 C11 C12 -1.4(5) . . . . ?
C14 C15 C11 C16 170.9(5) . . . . ?
C14 C13 C12 Al2 65.3(3) . . . . ?
C14 C13 C12 C11 0.2(5) . . . . ?
C14 C13 C12 C17 -174.1(4) . . . . ?
C15 C14 C13 Al2 59.5(3) . . . . ?
C15 C14 C13 C12 -1.1(5) . . . . ?
C15 C14 C13 C18 -178.1(4) . . . . ?
C13 C14 C15 Al2 -58.8(3) . . . . ?
C13 C14 C15 C11 1.5(5) . . . . ?
C13 C14 C15 C20 179.5(4) . . . . ?
C13 C12 C11 Al2 67.4(3) . . . . ?
C13 C12 C11 C15 0.7(5) . . . . ?
C13 C12 C11 C16 -171.2(5) . . . . ?
C19 C14 C15 Al2 119.0(4) . . . . ?
C19 C14 C15 C11 179.3(4) . . . . ?
C19 C14 C15 C20 -2.6(7) . . . . ?
C19 C14 C13 Al2 -118.3(4) . . . . ?
C19 C14 C13 C12 -178.8(4) . . . . ?
C19 C14 C13 C18 4.2(7) . . . . ?
C18 C13 C12 Al2 -117.7(4) . . . . ?
C18 C13 C12 C11 177.2(4) . . . . ?
C18 C13 C12 C17 2.9(8) . . . . ?
C20 C15 C11 Al2 117.3(5) . . . . ?
C20 C15 C11 C12 -179.4(5) . . . . ?
C20 C15 C11 C16 -7.1(8) . . . . ?
C17 C12 C11 Al2 -118.3(5) . . . . ?
C17 C12 C11 C15 175.1(5) . . . . ?
C17 C12 C11 C16 3.2(8) . . . . ?
