#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:46:27 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240617.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_7240617
loop_
_publ_author_name
'Gugin, Nikita'
'Presypkina, Eugenia V.'
'Virovets, Alexander Viktorovich'
'Davydova, Elena I.'
'Timoshkin, Alexey Y.'
_publ_section_title
;
 Structural Variety of Aluminium and Gallium Coordination Polymers Based
 on Bis-pyridylethylene: From Molecular Complexes to Ionic Networks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00541J
_journal_year                    2020
_chemical_formula_moiety         'C36 H30 Al3 Br8 N6, Al Br4'
_chemical_formula_sum            'C36 H30 Al4 Br12 N6'
_chemical_formula_weight         1613.50
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                106.005(2)
_cell_angle_beta                 97.842(2)
_cell_angle_gamma                91.731(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6526(3)
_cell_length_b                   14.1736(3)
_cell_length_c                   16.6431(4)
_cell_measurement_reflns_used    17868
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.8570
_cell_measurement_theta_min      3.8250
_cell_volume                     2610.86(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30215
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.847
_diffrn_reflns_theta_min         3.640
_diffrn_source_type              'microfocus SuperNova source'
_exptl_absorpt_coefficient_mu    11.856
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.041
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         10413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0362P)²+3.2396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9446
_reflns_number_total             10413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00541j2.cif
_cod_data_source_block           ayt44
_cod_original_cell_volume        2610.84(11)
_cod_database_code               7240617
_shelx_shelxl_version_number     2014/7
_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_min   0.355
_shelx_estimated_absorpt_t_max   0.642
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
Al1 Al 0.48615(6) 0.75488(5) 0.48235(5) 0.01239(15) Uani 1 1 d . . . . .
Al2 Al 0.43901(9) 0.19786(7) 0.97252(7) 0.0301(2) Uani 1 1 d . . . . .
Al3 Al -0.05244(8) 0.89204(7) -0.23151(6) 0.02363(18) Uani 1 1 d . . . . .
Al4 Al 0.06213(8) 0.46468(7) 0.80816(6) 0.02553(19) Uani 1 1 d . . . . .
Br11 Br 0.39909(2) 0.90675(2) 0.55274(2) 0.01716(7) Uani 1 1 d . . . . .
Br12 Br 0.57127(2) 0.60342(2) 0.41038(2) 0.01739(7) Uani 1 1 d . . . . .
Br21 Br 0.41602(5) 0.05598(3) 0.86536(3) 0.05131(12) Uani 1 1 d . . . . .
Br22 Br 0.27080(4) 0.23001(4) 1.02656(3) 0.04644(11) Uani 1 1 d . . . . .
Br23 Br 0.59891(4) 0.20860(3) 1.06957(3) 0.04142(10) Uani 1 1 d . . . . .
Br31 Br -0.03687(8) 0.76035(11) -0.34439(10) 0.0304(2) Uani 0.7 1 d . . P A 1
Br33 Br 0.02297(11) 1.04496(9) -0.22733(8) 0.0293(2) Uani 0.7 1 d . . P A 1
Br32 Br -0.0095(3) 0.7739(3) -0.3428(3) 0.0304(2) Uani 0.3 1 d . . P A 2
Br34 Br 0.0427(3) 1.0280(3) -0.2406(2) 0.0293(2) Uani 0.3 1 d . . P A 2
Br35 Br -0.24332(3) 0.89830(2) -0.21335(2) 0.02676(8) Uani 1 1 d . . . . .
Br41 Br 0.15561(3) 0.54724(4) 0.73296(3) 0.04795(11) Uani 1 1 d . . . . .
Br42 Br 0.05591(4) 0.29765(3) 0.74826(3) 0.04642(11) Uani 1 1 d . . . . .
Br43 Br 0.15242(4) 0.50061(3) 0.94506(3) 0.04254(10) Uani 1 1 d . . . . .
Br44 Br -0.12489(3) 0.51206(3) 0.80548(3) 0.03595(9) Uani 1 1 d . . . . .
N1 N 0.33016(19) 0.67784(16) 0.47294(15) 0.0149(4) Uani 1 1 d . . . . .
N2 N 0.64090(19) 0.83346(16) 0.49294(15) 0.0147(4) Uani 1 1 d . . . . .
N3 N 0.53391(19) 0.72812(16) 0.59791(15) 0.0145(4) Uani 1 1 d . . . . .
N4 N 0.42785(19) 0.77503(16) 0.36683(15) 0.0144(4) Uani 1 1 d . . . . .
N5 N 0.4633(2) 0.30368(19) 0.92125(17) 0.0247(5) Uani 1 1 d . . . . .
N6 N 0.0249(2) 0.86348(19) -0.13118(16) 0.0227(5) Uani 1 1 d . . . . .
C111 C 0.2280(2) 0.7152(2) 0.45418(18) 0.0162(5) Uani 1 1 d . . . . .
H111 H 0.2292 0.7753 0.4394 0.019 Uiso 1 1 calc R U . . .
C112 C 0.1220(2) 0.6700(2) 0.45554(18) 0.0185(5) Uani 1 1 d . . . . .
H112 H 0.0521 0.6984 0.4411 0.022 Uiso 1 1 calc R U . . .
C113 C 0.1181(2) 0.5826(2) 0.47819(19) 0.0175(5) Uani 1 1 d . . . . .
C114 C 0.2234(2) 0.5425(2) 0.4953(2) 0.0196(6) Uani 1 1 d . . . . .
H114 H 0.2245 0.4820 0.5095 0.023 Uiso 1 1 calc R U . . .
C115 C 0.3259(2) 0.5909(2) 0.49151(18) 0.0167(5) Uani 1 1 d . . . . .
H115 H 0.3967 0.5619 0.5024 0.020 Uiso 1 1 calc R U . . .
C116 C 0.0061(2) 0.5377(2) 0.4842(2) 0.0207(6) Uani 1 1 d . . . . .
H116 H -0.0623 0.5642 0.4641 0.025 Uiso 1 1 calc R U . . .
C211 C 0.7038(2) 0.8213(2) 0.42871(19) 0.0194(6) Uani 1 1 d . . . . .
H211 H 0.6756 0.7739 0.3764 0.023 Uiso 1 1 calc R U . . .
C212 C 0.8077(3) 0.8751(2) 0.4362(2) 0.0235(6) Uani 1 1 d . . . . .
H212 H 0.8490 0.8647 0.3894 0.028 Uiso 1 1 calc R U . . .
C213 C 0.8518(2) 0.9448(2) 0.5123(2) 0.0200(6) Uani 1 1 d . . . . .
C214 C 0.7870(2) 0.9569(2) 0.57766(19) 0.0193(6) Uani 1 1 d . . . . .
H214 H 0.8135 1.0037 0.6306 0.023 Uiso 1 1 calc R U . . .
C215 C 0.6836(2) 0.9009(2) 0.56609(18) 0.0170(5) Uani 1 1 d . . . . .
H215 H 0.6406 0.9106 0.6120 0.020 Uiso 1 1 calc R U . . .
C216 C 0.9628(3) 1.0044(2) 0.5275(2) 0.0235(6) Uani 1 1 d . . . . .
H216 H 0.9825 1.0526 0.5806 0.028 Uiso 1 1 calc R U . . .
C311 C 0.4548(2) 0.7334(2) 0.65111(19) 0.0191(5) Uani 1 1 d . . . . .
H311 H 0.3880 0.7685 0.6431 0.023 Uiso 1 1 calc R U . . .
C312 C 0.4663(3) 0.6905(2) 0.71599(19) 0.0206(6) Uani 1 1 d . . . . .
H312 H 0.4072 0.6945 0.7507 0.025 Uiso 1 1 calc R U . . .
C313 C 0.5655(2) 0.6408(2) 0.73089(18) 0.0183(5) Uani 1 1 d . . . . .
C314 C 0.6528(2) 0.6449(2) 0.68230(18) 0.0182(5) Uani 1 1 d . . . . .
H314 H 0.7252 0.6188 0.6943 0.022 Uiso 1 1 calc R U . . .
C315 C 0.6335(2) 0.6872(2) 0.61642(18) 0.0173(5) Uani 1 1 d . . . . .
H315 H 0.6931 0.6874 0.5827 0.021 Uiso 1 1 calc R U . . .
C316 C 0.5741(3) 0.5805(2) 0.79034(18) 0.0195(6) Uani 1 1 d . . . . .
H316 H 0.6471 0.5767 0.8222 0.023 Uiso 1 1 calc R U . . .
C317 C 0.4802(3) 0.5311(2) 0.79985(18) 0.0200(6) Uani 1 1 d . . . . .
H317 H 0.4073 0.5466 0.7753 0.024 Uiso 1 1 calc R U . . .
C318 C 0.4783(3) 0.4551(2) 0.84459(18) 0.0196(6) Uani 1 1 d . . . . .
C319 C 0.3844(3) 0.3841(2) 0.8197(2) 0.0258(6) Uani 1 1 d . . . . .
H319 H 0.3243 0.3867 0.7758 0.031 Uiso 1 1 calc R U . . .
C320 C 0.3792(3) 0.3109(2) 0.8587(2) 0.0286(7) Uani 1 1 d . . . . .
H320 H 0.3146 0.2637 0.8414 0.034 Uiso 1 1 calc R U . . .
C321 C 0.5544(3) 0.3718(2) 0.94537(19) 0.0228(6) Uani 1 1 d . . . . .
H321 H 0.6137 0.3673 0.9891 0.027 Uiso 1 1 calc R U . . .
C322 C 0.5647(3) 0.4477(2) 0.90910(19) 0.0212(6) Uani 1 1 d . . . . .
H322 H 0.6298 0.4944 0.9278 0.025 Uiso 1 1 calc R U . . .
C411 C 0.3619(2) 0.70433(19) 0.30415(18) 0.0157(5) Uani 1 1 d . . . . .
H411 H 0.3526 0.6404 0.3112 0.019 Uiso 1 1 calc R U . . .
C412 C 0.3079(2) 0.7205(2) 0.23107(18) 0.0182(5) Uani 1 1 d . . . . .
H412 H 0.2589 0.6697 0.1905 0.022 Uiso 1 1 calc R U . . .
C413 C 0.3254(2) 0.8124(2) 0.21655(18) 0.0180(5) Uani 1 1 d . . . . .
C414 C 0.3988(2) 0.8834(2) 0.27891(18) 0.0185(5) Uani 1 1 d . . . . .
H414 H 0.4169 0.9455 0.2705 0.022 Uiso 1 1 calc R U . . .
C415 C 0.4447(2) 0.8633(2) 0.35269(18) 0.0170(5) Uani 1 1 d . . . . .
H415 H 0.4904 0.9141 0.3957 0.020 Uiso 1 1 calc R U . . .
C416 C 0.2713(3) 0.8364(2) 0.14056(18) 0.0212(6) Uani 1 1 d . . . . .
H416 H 0.3067 0.8900 0.1268 0.025 Uiso 1 1 calc R U . . .
C417 C 0.1766(3) 0.7895(2) 0.08909(19) 0.0237(6) Uani 1 1 d . . . . .
H417 H 0.1417 0.7346 0.1013 0.028 Uiso 1 1 calc R U . . .
C418 C 0.1232(3) 0.8175(2) 0.01475(19) 0.0221(6) Uani 1 1 d . . . . .
C419 C 0.0390(3) 0.7543(2) -0.0442(2) 0.0263(6) Uani 1 1 d . . . . .
H419 H 0.0135 0.6943 -0.0351 0.032 Uiso 1 1 calc R U . . .
C420 C -0.0077(3) 0.7788(2) -0.1158(2) 0.0272(7) Uani 1 1 d . . . . .
H420 H -0.0648 0.7345 -0.1558 0.033 Uiso 1 1 calc R U . . .
C421 C 0.1053(3) 0.9261(2) -0.0738(2) 0.0275(7) Uani 1 1 d . . . . .
H421 H 0.1281 0.9863 -0.0838 0.033 Uiso 1 1 calc R U . . .
C422 C 0.1553(3) 0.9058(2) -0.0014(2) 0.0276(7) Uani 1 1 d . . . . .
H422 H 0.2117 0.9516 0.0377 0.033 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
-2 3 -10 0.0209
6 4 1 0.0561
-6 -5 2 0.0328
-1 0 -10 0.0282
-4 7 -3 0.0300
0 1 10 0.0316
4 -7 5 0.0107
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
Br12 Al1 Br11 179.23(4) . . ?
N1 Al1 Br11 88.77(7) . . ?
N1 Al1 Br12 90.97(7) . . ?
N1 Al1 N3 87.98(9) . . ?
N2 Al1 Br11 90.41(7) . . ?
N2 Al1 Br12 89.85(7) . . ?
N2 Al1 N1 179.16(11) . . ?
N2 Al1 N3 91.85(9) . . ?
N3 Al1 Br11 90.20(7) . . ?
N3 Al1 Br12 90.52(7) . . ?
N4 Al1 Br11 90.05(7) . . ?
N4 Al1 Br12 89.22(7) . . ?
N4 Al1 N1 87.83(9) . . ?
N4 Al1 N2 92.35(9) . . ?
N4 Al1 N3 175.79(9) . . ?
Br21 Al2 Br22 110.79(5) . . ?
Br23 Al2 Br21 113.96(5) . . ?
Br23 Al2 Br22 115.10(5) . . ?
N5 Al2 Br21 106.24(9) . . ?
N5 Al2 Br22 104.11(9) . . ?
N5 Al2 Br23 105.58(10) . . ?
Br31 Al3 Br33 119.69(6) . . ?
Br31 Al3 Br35 108.28(4) . . ?
Br32 Al3 Br35 116.93(8) . . ?
Br34 Al3 Br32 103.22(12) . . ?
Br34 Al3 Br35 118.67(9) . . ?
Br35 Al3 Br33 110.02(4) . . ?
N6 Al3 Br31 107.43(10) . . ?
N6 Al3 Br33 105.91(9) . . ?
N6 Al3 Br32 106.45(14) . . ?
N6 Al3 Br34 106.19(13) . . ?
N6 Al3 Br35 104.41(9) . . ?
Br41 Al4 Br42 110.99(5) . . ?
Br41 Al4 Br43 111.10(4) . . ?
Br41 Al4 Br44 107.70(4) . . ?
Br42 Al4 Br44 108.60(4) . . ?
Br43 Al4 Br42 108.70(4) . . ?
Br43 Al4 Br44 109.70(4) . . ?
C111 N1 Al1 121.47(18) . . ?
C111 N1 C115 117.3(2) . . ?
C115 N1 Al1 121.05(18) . . ?
C211 N2 Al1 122.93(19) . . ?
C215 N2 Al1 119.91(19) . . ?
C215 N2 C211 117.2(2) . . ?
C311 N3 Al1 119.50(19) . . ?
C315 N3 Al1 122.37(19) . . ?
C315 N3 C311 116.9(2) . . ?
C411 N4 Al1 122.17(18) . . ?
C415 N4 Al1 120.73(19) . . ?
C415 N4 C411 116.8(2) . . ?
C320 N5 Al2 116.7(2) . . ?
C321 N5 Al2 125.2(2) . . ?
C321 N5 C320 118.1(3) . . ?
C420 N6 Al3 118.2(2) . . ?
C421 N6 Al3 123.3(2) . . ?
C421 N6 C420 118.3(3) . . ?
N1 C111 H111 118.5 . . ?
N1 C111 C112 122.9(2) . . ?
C112 C111 H111 118.5 . . ?
C111 C112 H112 120.2 . . ?
C111 C112 C113 119.6(3) . . ?
C113 C112 H112 120.2 . . ?
C112 C113 C114 117.5(2) . . ?
C112 C113 C116 119.5(3) . . ?
C114 C113 C116 123.0(3) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 C113 119.8(3) . . ?
C115 C114 H114 120.1 . . ?
N1 C115 C114 122.8(3) . . ?
N1 C115 H115 118.6 . . ?
C114 C115 H115 118.6 . . ?
C113 C116 H116 117.9 . . ?
C116 C116 C113 124.1(4) 2_566 . ?
C116 C116 H116 117.9 2_566 . ?
N2 C211 H211 118.7 . . ?
N2 C211 C212 122.6(3) . . ?
C212 C211 H211 118.7 . . ?
C211 C212 H212 120.0 . . ?
C211 C212 C213 120.1(3) . . ?
C213 C212 H212 120.0 . . ?
C212 C213 C216 124.4(3) . . ?
C214 C213 C212 117.0(3) . . ?
C214 C213 C216 118.6(3) . . ?
C213 C214 H214 119.9 . . ?
C215 C214 C213 120.1(3) . . ?
C215 C214 H214 119.9 . . ?
N2 C215 C214 123.1(3) . . ?
N2 C215 H215 118.5 . . ?
C214 C215 H215 118.5 . . ?
C213 C216 H216 117.6 . . ?
C216 C216 C213 124.9(4) 2_776 . ?
C216 C216 H216 117.6 2_776 . ?
N3 C311 H311 118.4 . . ?
N3 C311 C312 123.2(3) . . ?
C312 C311 H311 118.4 . . ?
C311 C312 H312 120.2 . . ?
C311 C312 C313 119.7(3) . . ?
C313 C312 H312 120.2 . . ?
C312 C313 C316 121.8(3) . . ?
C314 C313 C312 117.0(3) . . ?
C314 C313 C316 121.0(3) . . ?
C313 C314 H314 120.2 . . ?
C315 C314 C313 119.6(3) . . ?
C315 C314 H314 120.2 . . ?
N3 C315 C314 122.9(3) . . ?
N3 C315 H315 118.5 . . ?
C314 C315 H315 118.5 . . ?
C313 C316 H316 119.8 . . ?
C317 C316 C313 120.5(3) . . ?
C317 C316 H316 119.8 . . ?
C316 C317 H317 116.8 . . ?
C316 C317 C318 126.4(3) . . ?
C318 C317 H317 116.8 . . ?
C319 C318 C317 117.7(3) . . ?
C322 C318 C317 124.6(3) . . ?
C322 C318 C319 117.7(3) . . ?
C318 C319 H319 120.0 . . ?
C320 C319 C318 120.0(3) . . ?
C320 C319 H319 120.0 . . ?
N5 C320 C319 122.2(3) . . ?
N5 C320 H320 118.9 . . ?
C319 C320 H320 118.9 . . ?
N5 C321 H321 118.7 . . ?
N5 C321 C322 122.7(3) . . ?
C322 C321 H321 118.7 . . ?
C318 C322 H322 120.4 . . ?
C321 C322 C318 119.3(3) . . ?
C321 C322 H322 120.4 . . ?
N4 C411 H411 118.4 . . ?
N4 C411 C412 123.3(2) . . ?
C412 C411 H411 118.4 . . ?
C411 C412 H412 120.2 . . ?
C411 C412 C413 119.7(3) . . ?
C413 C412 H412 120.2 . . ?
C412 C413 C416 123.5(3) . . ?
C414 C413 C412 117.0(3) . . ?
C414 C413 C416 119.5(3) . . ?
C413 C414 H414 120.1 . . ?
C415 C414 C413 119.8(3) . . ?
C415 C414 H414 120.1 . . ?
N4 C415 C414 123.2(3) . . ?
N4 C415 H415 118.4 . . ?
C414 C415 H415 118.4 . . ?
C413 C416 H416 117.2 . . ?
C417 C416 C413 125.5(3) . . ?
C417 C416 H416 117.2 . . ?
C416 C417 H417 118.0 . . ?
C416 C417 C418 123.9(3) . . ?
C418 C417 H417 118.0 . . ?
C419 C418 C417 120.0(3) . . ?
C419 C418 C422 117.2(3) . . ?
C422 C418 C417 122.8(3) . . ?
C418 C419 H419 120.0 . . ?
C420 C419 C418 120.0(3) . . ?
C420 C419 H419 120.0 . . ?
N6 C420 C419 122.2(3) . . ?
N6 C420 H420 118.9 . . ?
C419 C420 H420 118.9 . . ?
N6 C421 H421 118.9 . . ?
N6 C421 C422 122.2(3) . . ?
C422 C421 H421 118.9 . . ?
C418 C422 H422 120.0 . . ?
C421 C422 C418 120.0(3) . . ?
C421 C422 H422 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
Al1 Br11 2.4700(8) . ?
Al1 Br12 2.4621(8) . ?
Al1 N1 2.056(2) . ?
Al1 N2 2.051(2) . ?
Al1 N3 2.068(2) . ?
Al1 N4 2.049(2) . ?
Al2 Br21 2.2706(11) . ?
Al2 Br22 2.2732(11) . ?
Al2 Br23 2.2649(12) . ?
Al2 N5 1.950(3) . ?
Al3 Br31 2.2860(19) . ?
Al3 Br33 2.2934(17) . ?
Al3 Br32 2.254(5) . ?
Al3 Br34 2.246(4) . ?
Al3 Br35 2.2863(10) . ?
Al3 N6 1.936(3) . ?
Al4 Br41 2.2858(11) . ?
Al4 Br42 2.2962(10) . ?
Al4 Br43 2.2871(10) . ?
Al4 Br44 2.2980(10) . ?
N1 C111 1.350(3) . ?
N1 C115 1.352(3) . ?
N2 C211 1.353(4) . ?
N2 C215 1.345(4) . ?
N3 C311 1.353(4) . ?
N3 C315 1.349(4) . ?
N4 C411 1.357(4) . ?
N4 C415 1.349(4) . ?
N5 C320 1.356(4) . ?
N5 C321 1.352(4) . ?
N6 C420 1.348(4) . ?
N6 C421 1.348(4) . ?
C111 H111 0.9500 . ?
C111 C112 1.380(4) . ?
C112 H112 0.9500 . ?
C112 C113 1.393(4) . ?
C113 C114 1.395(4) . ?
C113 C116 1.462(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.376(4) . ?
C115 H115 0.9500 . ?
C116 C116 1.328(6) 2_566 ?
C116 H116 0.9500 . ?
C211 H211 0.9500 . ?
C211 C212 1.384(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.395(4) . ?
C213 C214 1.383(4) . ?
C213 C216 1.475(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.383(4) . ?
C215 H215 0.9500 . ?
C216 C216 1.330(6) 2_776 ?
C216 H216 0.9500 . ?
C311 H311 0.9500 . ?
C311 C312 1.371(4) . ?
C312 H312 0.9500 . ?
C312 C313 1.401(4) . ?
C313 C314 1.393(4) . ?
C313 C316 1.471(4) . ?
C314 H314 0.9500 . ?
C314 C315 1.384(4) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C316 C317 1.331(4) . ?
C317 H317 0.9500 . ?
C317 C318 1.470(4) . ?
C318 C319 1.400(4) . ?
C318 C322 1.397(4) . ?
C319 H319 0.9500 . ?
C319 C320 1.372(5) . ?
C320 H320 0.9500 . ?
C321 H321 0.9500 . ?
C321 C322 1.380(4) . ?
C322 H322 0.9500 . ?
C411 H411 0.9500 . ?
C411 C412 1.372(4) . ?
C412 H412 0.9500 . ?
C412 C413 1.403(4) . ?
C413 C414 1.397(4) . ?
C413 C416 1.465(4) . ?
C414 H414 0.9500 . ?
C414 C415 1.378(4) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C416 C417 1.333(4) . ?
C417 H417 0.9500 . ?
C417 C418 1.467(4) . ?
C418 C419 1.388(4) . ?
C418 C422 1.402(5) . ?
C419 H419 0.9500 . ?
C419 C420 1.379(5) . ?
C420 H420 0.9500 . ?
C421 H421 0.9500 . ?
C421 C422 1.372(5) . ?
C422 H422 0.9500 . ?
