#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311102.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_4311102
loop_
_publ_author_name
'Andreas Stasch'
'Herbert W. Roesky'
'Denis Vidovic'
'Jörg Magull'
'Hans-Georg Schmidt'
'Mathias Noltemeyer'
_publ_section_title
;
 Synthesis of Carbaalane Halogen Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3625
_journal_page_last               3630
_journal_paper_doi               10.1021/ic035460i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C82 H92 Al8 Br6 N2'
_chemical_formula_weight         1800.88
_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                 95.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.822(2)
_cell_length_b                   15.823(3)
_cell_length_c                   21.216(4)
_cell_measurement_temperature    140(2)
_cell_volume                     3950.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1936
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57236
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    3.183
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     409
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                4564
_reflns_number_total             6830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035460isi20040216_055410_4.cif
_cod_data_source_block           r1117a_cmpd15
_cod_original_cell_volume        3949.9(14)
_cod_database_code               4311102
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
Br1 Br 0.12846(7) 0.48355(6) 0.20846(3) 0.0476(3) Uani 1 1 d U . .
Al1 Al 0.08735(19) 0.49038(16) 0.10030(10) 0.0405(5) Uani 1 1 d U . .
N1 N 0.2439(5) 0.4944(4) -0.1295(3) 0.0444(15) Uani 1 1 d U . .
C1 C 0.1895(6) 0.4887(5) 0.0266(3) 0.0409(15) Uani 1 1 d U . .
Br2 Br -0.26681(7) 0.29582(6) -0.01725(4) 0.0493(3) Uani 1 1 d U . .
Al2 Al -0.12192(19) 0.39075(15) -0.01930(10) 0.0403(5) Uani 1 1 d U . .
C2 C -0.0284(6) 0.3979(5) 0.0697(3) 0.0418(15) Uani 1 1 d U . .
Br3 Br 0.21943(7) 0.26640(6) 0.00318(4) 0.0488(3) Uani 1 1 d U . .
Al3 Al 0.09843(19) 0.37766(15) 0.01146(10) 0.0404(5) Uani 1 1 d U . .
C3 C 0.0078(6) 0.4033(5) -0.0764(3) 0.0412(15) Uani 1 1 d U . .
Al4 Al 0.12826(19) 0.49672(15) -0.06787(10) 0.0402(5) Uani 1 1 d U . .
C4 C 0.3088(7) 0.4138(6) -0.1237(4) 0.053(2) Uani 1 1 d U . .
H4A H 0.3701 0.4153 -0.1516 0.079 Uiso 1 1 calc R . .
H4B H 0.2577 0.3665 -0.1358 0.079 Uiso 1 1 calc R . .
H4C H 0.3413 0.4063 -0.0797 0.079 Uiso 1 1 calc R . .
C5 C 0.1935(7) 0.5002(6) -0.1964(3) 0.053(2) Uani 1 1 d U . .
H5A H 0.2543 0.5000 -0.2246 0.079 Uiso 1 1 calc R . .
H5B H 0.1496 0.5526 -0.2024 0.079 Uiso 1 1 calc R . .
H5C H 0.1433 0.4517 -0.2062 0.079 Uiso 1 1 calc R . .
C6 C 0.3279(7) 0.5648(6) -0.1183(4) 0.054(2) Uani 1 1 d U . .
H6A H 0.3883 0.5580 -0.1464 0.080 Uiso 1 1 calc R . .
H6B H 0.3608 0.5636 -0.0741 0.080 Uiso 1 1 calc R . .
H6C H 0.2894 0.6190 -0.1271 0.080 Uiso 1 1 calc R . .
C10 C 0.3232(6) 0.4810(6) 0.0418(3) 0.0443(18) Uani 1 1 d U . .
H10A H 0.3496 0.4305 0.0199 0.053 Uiso 1 1 calc R . .
H10B H 0.3593 0.5311 0.0243 0.053 Uiso 1 1 calc R . .
C11 C 0.3635(6) 0.4742(5) 0.1120(4) 0.0438(17) Uani 1 1 d U . .
C12 C 0.3910(7) 0.5453(6) 0.1481(4) 0.0511(19) Uani 1 1 d U . .
H12A H 0.3841 0.5994 0.1288 0.061 Uiso 1 1 calc R . .
C13 C 0.4285(7) 0.5389(7) 0.2122(4) 0.057(2) Uani 1 1 d U . .
H13A H 0.4474 0.5885 0.2362 0.069 Uiso 1 1 calc R . .
C14 C 0.4380(7) 0.4609(7) 0.2405(4) 0.063(2) Uani 1 1 d U . .
H14A H 0.4635 0.4567 0.2842 0.076 Uiso 1 1 calc R . .
C15 C 0.4110(7) 0.3889(7) 0.2062(4) 0.059(2) Uani 1 1 d U . .
H15A H 0.4172 0.3351 0.2262 0.071 Uiso 1 1 calc R . .
C16 C 0.3737(7) 0.3952(6) 0.1406(4) 0.0523(19) Uani 1 1 d U . .
H16A H 0.3557 0.3456 0.1165 0.063 Uiso 1 1 calc R . .
C20 C -0.0533(7) 0.3283(5) 0.1189(4) 0.0471(17) Uani 1 1 d U . .
H20A H -0.0446 0.3541 0.1616 0.056 Uiso 1 1 calc R . .
H20B H -0.1337 0.3109 0.1103 0.056 Uiso 1 1 calc R . .
C21 C 0.0188(7) 0.2504(5) 0.1205(3) 0.0439(17) Uani 1 1 d U . .
C22 C -0.0156(8) 0.1808(6) 0.0859(4) 0.055(2) Uani 1 1 d U . .
H22A H -0.0849 0.1832 0.0592 0.066 Uiso 1 1 calc R . .
C23 C 0.0465(8) 0.1077(6) 0.0884(5) 0.064(2) Uani 1 1 d U . .
H23A H 0.0195 0.0593 0.0651 0.077 Uiso 1 1 calc R . .
C24 C 0.1522(9) 0.1057(6) 0.1264(5) 0.065(2) Uani 1 1 d U . .
H24A H 0.1977 0.0561 0.1280 0.078 Uiso 1 1 calc R . .
C25 C 0.1884(8) 0.1760(6) 0.1608(4) 0.058(2) Uani 1 1 d U . .
H25A H 0.2585 0.1748 0.1868 0.069 Uiso 1 1 calc R . .
C26 C 0.1231(7) 0.2474(6) 0.1575(4) 0.0522(19) Uani 1 1 d U . .
H26A H 0.1492 0.2960 0.1808 0.063 Uiso 1 1 calc R . .
C30 C 0.0200(7) 0.3364(5) -0.1302(4) 0.0479(18) Uani 1 1 d U . .
H30A H 0.0146 0.3661 -0.1714 0.057 Uiso 1 1 calc R . .
H30B H 0.0966 0.3107 -0.1235 0.057 Uiso 1 1 calc R . .
C31 C -0.0669(7) 0.2671(6) -0.1335(4) 0.0472(17) Uani 1 1 d U . .
C32 C -0.0498(7) 0.1939(5) -0.0999(4) 0.0509(19) Uani 1 1 d U . .
H32A H 0.0192 0.1865 -0.0737 0.061 Uiso 1 1 calc R . .
C33 C -0.1295(8) 0.1308(6) -0.1029(5) 0.064(2) Uani 1 1 d U . .
H33A H -0.1145 0.0804 -0.0793 0.077 Uiso 1 1 calc R . .
C34 C -0.2319(8) 0.1397(6) -0.1402(4) 0.060(2) Uani 1 1 d U . .
H34A H -0.2878 0.0965 -0.1415 0.072 Uiso 1 1 calc R . .
C35 C -0.2509(7) 0.2124(6) -0.1753(4) 0.055(2) Uani 1 1 d U . .
H35A H -0.3199 0.2191 -0.2017 0.066 Uiso 1 1 calc R . .
C36 C -0.1722(7) 0.2741(6) -0.1724(4) 0.0508(19) Uani 1 1 d U . .
H36A H -0.1871 0.3238 -0.1969 0.061 Uiso 1 1 calc R . .
C41 C 0.6031(19) 0.1016(14) 0.0215(9) 0.357(14) Uani 1 1 d GU . .
H41A H 0.6319 0.1112 -0.0187 0.429 Uiso 1 1 d G . .
C42 C 0.6536(14) 0.0414(9) 0.0628(10) 0.348(13) Uani 1 1 d GU . .
C47 C 0.7465(19) -0.0054(12) 0.0458(17) 0.36(2) Uani 1 1 d GU . .
H47A H 0.7644 0.0118 0.0045 0.541 Uiso 1 1 d G . .
H47B H 0.8109 0.0044 0.0760 0.541 Uiso 1 1 d G . .
H47C H 0.7278 -0.0644 0.0451 0.541 Uiso 1 1 d G . .
C43 C 0.612(2) 0.0275(14) 0.1209(10) 0.355(14) Uani 1 1 d GU . .
H43A H 0.6467 -0.0141 0.1495 0.426 Uiso 1 1 d G . .
C44 C 0.520(2) 0.0740(16) 0.1378(10) 0.331(14) Uani 1 1 d GU . .
H44A H 0.4908 0.0644 0.1780 0.397 Uiso 1 1 d G . .
C45 C 0.4691(15) 0.1342(14) 0.0965(13) 0.322(14) Uani 1 1 d GU . .
H45A H 0.4054 0.1663 0.1082 0.386 Uiso 1 1 d G . .
C46 C 0.5109(18) 0.1481(15) 0.0384(12) 0.328(14) Uani 1 1 d GU . .
H46A H 0.4760 0.1897 0.0098 0.393 Uiso 1 1 d G . .
C51 C 0.3701(7) 0.2044(6) -0.1768(4) 0.123(4) Uani 1 1 d GU . .
C57 C 0.4499(11) 0.1743(10) -0.1289(6) 0.274(15) Uani 1 1 d GU . .
H57A H 0.4123 0.1394 -0.1004 0.410 Uiso 1 1 d G . .
H57B H 0.5066 0.1418 -0.1475 0.410 Uiso 1 1 d G . .
H57C H 0.4853 0.2212 -0.1061 0.410 Uiso 1 1 d G . .
C52 C 0.2564(8) 0.1819(6) -0.1771(5) 0.138(5) Uani 1 1 d GU . .
H52A H 0.2325 0.1458 -0.1445 0.166 Uiso 1 1 d G . .
C53 C 0.1772(6) 0.2118(7) -0.2246(6) 0.136(6) Uani 1 1 d GU . .
H53A H 0.0987 0.1962 -0.2248 0.163 Uiso 1 1 d G . .
C54 C 0.2118(9) 0.2641(7) -0.2718(4) 0.147(6) Uani 1 1 d GU . .
H54A H 0.1571 0.2847 -0.3046 0.176 Uiso 1 1 d G . .
C55 C 0.3255(10) 0.2865(6) -0.2714(4) 0.123(4) Uani 1 1 d GU . .
H55A H 0.3493 0.3226 -0.3040 0.147 Uiso 1 1 d G . .
C56 C 0.4047(7) 0.2567(6) -0.2239(5) 0.110(4) Uani 1 1 d GU . .
H56A H 0.4832 0.2722 -0.2237 0.132 Uiso 1 1 d G . .
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'
Al Al 0.0645 0.0514 '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_
_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
C3 Al1 C2 99.9(3) 3_565 . ?
C3 Al1 C1 99.8(3) 3_565 . ?
C2 Al1 C1 99.8(3) . . ?
C3 Al1 Br1 109.9(2) 3_565 . ?
C2 Al1 Br1 110.5(2) . . ?
C1 Al1 Br1 132.2(2) . . ?
C3 Al1 Al4 50.9(2) 3_565 3_565 ?
C2 Al1 Al4 50.6(2) . 3_565 ?
C1 Al1 Al4 115.7(2) . 3_565 ?
Br1 Al1 Al4 112.15(10) . 3_565 ?
C3 Al1 Al2 50.6(2) 3_565 3_565 ?
C2 Al1 Al2 116.5(2) . 3_565 ?
C1 Al1 Al2 50.9(2) . 3_565 ?
Br1 Al1 Al2 131.28(12) . 3_565 ?
Al4 Al1 Al2 88.91(10) 3_565 3_565 ?
C3 Al1 Al3 116.5(2) 3_565 . ?
C2 Al1 Al3 50.7(2) . . ?
C1 Al1 Al3 51.0(2) . . ?
Br1 Al1 Al3 131.92(12) . . ?
Al4 Al1 Al3 88.78(10) 3_565 . ?
Al2 Al1 Al3 89.71(10) 3_565 . ?
C5 N1 C4 106.7(6) . . ?
C5 N1 C6 107.7(6) . . ?
C4 N1 C6 107.3(6) . . ?
C5 N1 Al4 112.9(5) . . ?
C4 N1 Al4 110.1(5) . . ?
C6 N1 Al4 111.8(5) . . ?
C10 C1 Al1 119.3(5) . . ?
C10 C1 Al4 116.8(5) . . ?
Al1 C1 Al4 123.9(4) . . ?
C10 C1 Al2 117.1(5) . 3_565 ?
Al1 C1 Al2 78.2(3) . 3_565 ?
Al4 C1 Al2 77.0(3) . 3_565 ?
C10 C1 Al3 117.4(5) . . ?
Al1 C1 Al3 78.2(3) . . ?
Al4 C1 Al3 76.9(3) . . ?
Al2 C1 Al3 125.5(4) 3_565 . ?
C3 Al2 C1 99.9(3) . 3_565 ?
C3 Al2 C2 99.6(3) . . ?
C1 Al2 C2 100.6(3) 3_565 . ?
C3 Al2 Br2 132.8(2) . . ?
C1 Al2 Br2 108.9(2) 3_565 . ?
C2 Al2 Br2 110.5(2) . . ?
C3 Al2 Al4 115.6(2) . 3_565 ?
C1 Al2 Al4 51.5(2) 3_565 3_565 ?
C2 Al2 Al4 50.6(2) . 3_565 ?
Br2 Al2 Al4 111.57(11) . 3_565 ?
C3 Al2 Al1 50.8(2) . 3_565 ?
C1 Al2 Al1 50.9(2) 3_565 3_565 ?
C2 Al2 Al1 116.9(2) . 3_565 ?
Br2 Al2 Al1 130.80(11) . 3_565 ?
Al4 Al2 Al1 89.53(11) 3_565 3_565 ?
C3 Al2 Al3 51.4(2) . . ?
C1 Al2 Al3 117.2(2) 3_565 . ?
C2 Al2 Al3 50.1(2) . . ?
Br2 Al2 Al3 132.10(12) . . ?
Al4 Al2 Al3 88.46(10) 3_565 . ?
Al1 Al2 Al3 90.33(10) 3_565 . ?
C20 C2 Al4 116.2(5) . 3_565 ?
C20 C2 Al3 119.1(5) . . ?
Al4 C2 Al3 124.7(4) 3_565 . ?
C20 C2 Al1 116.8(5) . . ?
Al4 C2 Al1 78.0(3) 3_565 . ?
Al3 C2 Al1 78.5(3) . . ?
C20 C2 Al2 116.5(5) . . ?
Al4 C2 Al2 76.9(3) 3_565 . ?
Al3 C2 Al2 78.6(3) . . ?
Al1 C2 Al2 126.6(4) . . ?
C2 Al3 C1 100.0(3) . . ?
C2 Al3 C3 99.5(3) . . ?
C1 Al3 C3 100.8(3) . . ?
C2 Al3 Br3 131.6(2) . . ?
C1 Al3 Br3 110.2(2) . . ?
C3 Al3 Br3 110.5(2) . . ?
C2 Al3 Al4 115.7(2) . . ?
C1 Al3 Al4 51.5(2) . . ?
C3 Al3 Al4 50.8(2) . . ?
Br3 Al3 Al4 112.79(11) . . ?
C2 Al3 Al1 50.9(2) . . ?
C1 Al3 Al1 50.9(2) . . ?
C3 Al3 Al1 117.0(2) . . ?
Br3 Al3 Al1 131.14(11) . . ?
Al4 Al3 Al1 89.53(10) . . ?
C2 Al3 Al2 51.4(2) . . ?
C1 Al3 Al2 117.3(2) . . ?
C3 Al3 Al2 49.9(2) . . ?
Br3 Al3 Al2 130.79(11) . . ?
Al4 Al3 Al2 88.58(10) . . ?
Al1 Al3 Al2 90.45(10) . . ?
C30 C3 Al4 116.0(5) . . ?
C30 C3 Al2 119.3(5) . . ?
Al4 C3 Al2 124.7(4) . . ?
C30 C3 Al1 117.2(5) . 3_565 ?
Al4 C3 Al1 77.9(3) . 3_565 ?
Al2 C3 Al1 78.6(3) . 3_565 ?
C30 C3 Al3 116.1(5) . . ?
Al4 C3 Al3 76.7(3) . . ?
Al2 C3 Al3 78.6(3) . . ?
Al1 C3 Al3 126.6(4) 3_565 . ?
N1 Al4 C2 115.9(3) . 3_565 ?
N1 Al4 C3 116.5(3) . . ?
C2 Al4 C3 101.1(3) 3_565 . ?
N1 Al4 C1 116.0(3) . . ?
C2 Al4 C1 102.5(3) 3_565 . ?
C3 Al4 C1 102.5(3) . . ?
N1 Al4 Al3 124.4(2) . . ?
C2 Al4 Al3 119.7(2) 3_565 . ?
C3 Al4 Al3 52.5(2) . . ?
C1 Al4 Al3 51.6(2) . . ?
N1 Al4 Al2 123.8(2) . 3_565 ?
C2 Al4 Al2 52.5(2) 3_565 3_565 ?
C3 Al4 Al2 119.7(2) . 3_565 ?
C1 Al4 Al2 51.5(2) . 3_565 ?
Al3 Al4 Al2 91.21(10) . 3_565 ?
N1 Al4 Al1 123.5(2) . 3_565 ?
C2 Al4 Al1 51.4(2) 3_565 3_565 ?
C3 Al4 Al1 51.2(2) . 3_565 ?
C1 Al4 Al1 120.5(2) . 3_565 ?
Al3 Al4 Al1 92.17(10) . 3_565 ?
Al2 Al4 Al1 92.30(10) 3_565 3_565 ?
C11 C10 C1 114.6(6) . . ?
C12 C11 C16 118.9(8) . . ?
C12 C11 C10 121.3(8) . . ?
C16 C11 C10 119.8(7) . . ?
C11 C12 C13 121.2(9) . . ?
C14 C13 C12 119.8(9) . . ?
C15 C14 C13 120.6(8) . . ?
C14 C15 C16 119.6(9) . . ?
C11 C16 C15 119.8(9) . . ?
C21 C20 C2 116.8(7) . . ?
C22 C21 C26 118.4(8) . . ?
C22 C21 C20 120.9(7) . . ?
C26 C21 C20 120.7(8) . . ?
C21 C22 C23 122.0(9) . . ?
C22 C23 C24 118.7(9) . . ?
C25 C24 C23 119.6(9) . . ?
C26 C25 C24 119.7(8) . . ?
C25 C26 C21 121.4(9) . . ?
C31 C30 C3 114.5(6) . . ?
C32 C31 C36 116.3(8) . . ?
C32 C31 C30 122.0(7) . . ?
C36 C31 C30 121.7(8) . . ?
C31 C32 C33 121.9(8) . . ?
C32 C33 C34 120.7(9) . . ?
C35 C34 C33 118.8(9) . . ?
C36 C35 C34 120.4(8) . . ?
C35 C36 C31 122.0(9) . . ?
C42 C41 C46 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 C47 120.0 . . ?
C43 C42 C47 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C41 C46 C45 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C57 120.0 . . ?
C56 C51 C57 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C51 C56 C55 120.0 . . ?
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
Br1 Al1 2.302(2) . ?
Al1 C3 2.060(8) 3_565 ?
Al1 C2 2.064(8) . ?
Al1 C1 2.067(8) . ?
Al1 Al4 2.583(3) 3_565 ?
Al1 Al2 2.607(3) 3_565 ?
Al1 Al3 2.607(3) . ?
N1 C5 1.488(10) . ?
N1 C4 1.488(11) . ?
N1 C6 1.496(10) . ?
N1 Al4 1.981(7) . ?
C1 C10 1.587(11) . ?
C1 Al4 2.067(7) . ?
C1 Al2 2.068(8) 3_565 ?
C1 Al3 2.069(8) . ?
Br2 Al2 2.282(2) . ?
Al2 C3 2.054(8) . ?
Al2 C1 2.068(8) 3_565 ?
Al2 C2 2.098(7) . ?
Al2 Al4 2.574(3) 3_565 ?
Al2 Al1 2.607(3) 3_565 ?
Al2 Al3 2.632(3) . ?
C2 C20 1.565(11) . ?
C2 Al4 2.041(8) 3_565 ?
C2 Al3 2.058(8) . ?
Br3 Al3 2.286(3) . ?
Al3 C3 2.098(8) . ?
Al3 Al4 2.573(3) . ?
C3 C30 1.572(10) . ?
C3 Al4 2.049(8) . ?
C3 Al1 2.060(8) 3_565 ?
Al4 C2 2.041(8) 3_565 ?
Al4 Al2 2.574(3) 3_565 ?
Al4 Al1 2.583(3) 3_565 ?
C10 C11 1.522(10) . ?
C11 C12 1.381(12) . ?
C11 C16 1.389(12) . ?
C12 C13 1.392(11) . ?
C13 C14 1.373(14) . ?
C14 C15 1.373(14) . ?
C15 C16 1.421(12) . ?
C20 C21 1.496(11) . ?
C21 C22 1.365(12) . ?
C21 C26 1.397(11) . ?
C22 C23 1.368(13) . ?
C23 C24 1.421(13) . ?
C24 C25 1.376(13) . ?
C25 C26 1.367(12) . ?
C30 C31 1.501(12) . ?
C31 C32 1.365(12) . ?
C31 C36 1.429(11) . ?
C32 C33 1.370(13) . ?
C33 C34 1.387(13) . ?
C34 C35 1.376(13) . ?
C35 C36 1.345(12) . ?
C41 C42 1.3898 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 C47 1.4000 . ?
C43 C44 1.3901 . ?
C44 C45 1.3898 . ?
C45 C46 1.3901 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 C57 1.3999 . ?
C52 C53 1.3899 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
