#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:02:08 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298096 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/31/1573189.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_1573189
loop_
_publ_author_name
'Lückert, Paula L'
'Gilmer, Jannik'
'Virovets, Alexander'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Donor-free 9,10-dihydro-9,10-dialuminaanthracenes.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              147
_journal_page_last               155
_journal_paper_doi               10.1039/d4sc06940d
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C16 H36 N, C6 H4 Al2 Br5'
_chemical_formula_sum            'C22 H40 Al2 Br5 N'
_chemical_formula_weight         772.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-22 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.989(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4049(4)
_cell_length_b                   16.9807(6)
_cell_length_c                   10.3837(4)
_cell_measurement_reflns_used    5380
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.9770
_cell_measurement_theta_min      2.8350
_cell_volume                     1568.05(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_publication_material  'IUCr PublCIF online service'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15380
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.290
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    6.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 2252 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5835
_reflns_number_total             6903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06940d3.cif
_cod_data_source_block           nBu4N3_wa3283_av
_cod_depositor_comments
'Adding full bibliography for 1573178--1573190.cif.'
_cod_original_cell_volume        1568.06(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1573189
_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_min   0.264
_shelx_estimated_absorpt_t_max   0.625
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Br1 Br 0.12560(10) 0.39433(5) 0.82644(9) 0.0520(2) Uani 1 1 d . . . . .
Br2 Br 0.00827(9) 0.46784(7) 0.46751(8) 0.0579(3) Uani 1 1 d . . . . .
Br3 Br 0.50790(10) 0.71066(5) 0.95612(8) 0.0499(2) Uani 1 1 d . . . . .
Br4 Br 0.33463(14) 0.74478(6) 0.58179(9) 0.0655(3) Uani 1 1 d . . . . .
Br5 Br 0.14759(9) 0.60824(5) 0.76198(9) 0.0511(2) Uani 1 1 d . . . . .
Al1 Al 0.1849(2) 0.47759(13) 0.6790(2) 0.0340(4) Uani 1 1 d . . . . .
Al2 Al 0.3904(3) 0.65165(13) 0.7502(2) 0.0381(5) Uani 1 1 d . . . . .
C1 C 0.3953(7) 0.4828(5) 0.6869(7) 0.0354(15) Uani 1 1 d . . . . .
C2 C 0.4786(8) 0.5524(5) 0.7174(7) 0.0362(16) Uani 1 1 d . . . . .
C3 C 0.6310(8) 0.5519(6) 0.7265(8) 0.0441(18) Uani 1 1 d . . . . .
H3 H 0.687704 0.599248 0.747640 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6995(9) 0.4831(6) 0.7048(8) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.802442 0.483548 0.710842 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6189(9) 0.4144(6) 0.6749(8) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.666178 0.367304 0.660498 0.060 Uiso 1 1 calc R U . . .
C6 C 0.4679(8) 0.4137(5) 0.6655(7) 0.0412(17) Uani 1 1 d . . . . .
H6 H 0.412709 0.365836 0.644338 0.049 Uiso 1 1 calc R U . . .
N1 N 0.4378(6) 0.5151(3) 0.2391(5) 0.0307(12) Uani 1 1 d . . . . .
C11 C 0.4993(7) 0.4911(4) 0.1258(6) 0.0300(14) Uani 1 1 d . . . . .
H11A H 0.417313 0.465456 0.052649 0.036 Uiso 1 1 calc R U . . .
H11B H 0.527747 0.539503 0.086992 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6314(8) 0.4370(5) 0.1659(8) 0.0413(17) Uani 1 1 d . . . . .
H12A H 0.605227 0.387300 0.202586 0.050 Uiso 1 1 calc R U . . .
H12B H 0.716386 0.461835 0.237314 0.050 Uiso 1 1 calc R U . . .
C13 C 0.6761(10) 0.4202(6) 0.0385(9) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.591955 0.392706 -0.029696 0.066 Uiso 1 1 calc R U . . .
H13B H 0.692420 0.470809 -0.001759 0.066 Uiso 1 1 calc R U . . .
C14 C 0.8147(11) 0.3712(7) 0.0675(11) 0.067(3) Uani 1 1 d . . . . .
H14A H 0.824077 0.351955 -0.018395 0.100 Uiso 1 1 calc R U . . .
H14B H 0.808170 0.326240 0.124561 0.100 Uiso 1 1 calc R U . . .
H14C H 0.902874 0.403087 0.115312 0.100 Uiso 1 1 calc R U . . .
C21 C 0.3879(8) 0.4437(4) 0.3009(7) 0.0349(16) Uani 1 1 d . . . . .
H21A H 0.478623 0.413318 0.351657 0.042 Uiso 1 1 calc R U . . .
H21B H 0.340999 0.462483 0.367900 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2794(8) 0.3885(5) 0.2040(7) 0.0374(16) Uani 1 1 d . . . . .
H22A H 0.326124 0.366559 0.138983 0.045 Uiso 1 1 calc R U . . .
H22B H 0.187865 0.417705 0.151309 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2371(10) 0.3224(5) 0.2812(10) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.177115 0.344134 0.335442 0.062 Uiso 1 1 calc R U . . .
H23B H 0.330065 0.299553 0.345477 0.062 Uiso 1 1 calc R U . . .
C24 C 0.1480(10) 0.2574(5) 0.1908(11) 0.057(2) Uani 1 1 d . . . . .
H24A H 0.209089 0.233057 0.140987 0.085 Uiso 1 1 calc R U . . .
H24B H 0.056394 0.279476 0.125791 0.085 Uiso 1 1 calc R U . . .
H24C H 0.120927 0.217509 0.246933 0.085 Uiso 1 1 calc R U . . .
C31 C 0.5592(8) 0.5549(4) 0.3555(7) 0.0343(15) Uani 1 1 d . . . . .
H31A H 0.513872 0.570854 0.425248 0.041 Uiso 1 1 calc R U . . .
H31B H 0.637967 0.515406 0.397990 0.041 Uiso 1 1 calc R U . . .
C32 C 0.6345(8) 0.6264(5) 0.3191(8) 0.0411(17) Uani 1 1 d . . . . .
H32A H 0.557788 0.666148 0.273252 0.049 Uiso 1 1 calc R U . . .
H32B H 0.688968 0.611035 0.255847 0.049 Uiso 1 1 calc R U . . .
C33 C 0.7439(9) 0.6608(5) 0.4484(9) 0.0474(19) Uani 1 1 d . . . . .
H33A H 0.686413 0.683356 0.504360 0.057 Uiso 1 1 calc R U . . .
H33B H 0.808043 0.618064 0.501692 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8434(10) 0.7243(6) 0.4207(10) 0.059(2) Uani 1 1 d . . . . .
H34A H 0.780713 0.764262 0.360423 0.088 Uiso 1 1 calc R U . . .
H34B H 0.911171 0.700748 0.376937 0.088 Uiso 1 1 calc R U . . .
H34C H 0.902790 0.748860 0.506797 0.088 Uiso 1 1 calc R U . . .
C41 C 0.3067(8) 0.5697(5) 0.1723(8) 0.0394(17) Uani 1 1 d . . . . .
H41A H 0.341653 0.610725 0.121832 0.047 Uiso 1 1 calc R U . . .
H41B H 0.227668 0.538904 0.104669 0.047 Uiso 1 1 calc R U . . .
C42 C 0.2359(11) 0.6103(7) 0.2661(10) 0.067(3) Uani 1 1 d . . . . .
H42A H 0.310222 0.646006 0.328468 0.080 Uiso 1 1 calc R U . . .
H42B H 0.205729 0.570525 0.321872 0.080 Uiso 1 1 calc R U . . .
C43 C 0.0981(13) 0.6576(8) 0.1835(13) 0.084(4) Uani 1 1 d . . . . .
H43A H 0.067637 0.692884 0.245902 0.101 Uiso 1 1 calc R U . . .
H43B H 0.125898 0.691141 0.117418 0.101 Uiso 1 1 calc R U . . .
C44 C -0.0354(13) 0.6064(11) 0.1067(14) 0.107(5) Uani 1 1 d . . . . .
H44A H -0.007973 0.573351 0.041066 0.160 Uiso 1 1 calc R U . . .
H44B H -0.120633 0.640090 0.058175 0.160 Uiso 1 1 calc R U . . .
H44C H -0.063481 0.572866 0.171309 0.160 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'
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
Al2 Br5 Al1 90.71(7) . . ?
C1 Al1 Br1 117.7(2) . . ?
C1 Al1 Br2 116.9(2) . . ?
Br1 Al1 Br2 109.83(9) . . ?
C1 Al1 Br5 101.7(2) . . ?
Br1 Al1 Br5 103.38(8) . . ?
Br2 Al1 Br5 105.13(9) . . ?
C2 Al2 Br4 117.8(2) . . ?
C2 Al2 Br3 115.8(2) . . ?
Br4 Al2 Br3 109.37(10) . . ?
C2 Al2 Br5 101.8(2) . . ?
Br4 Al2 Br5 105.17(10) . . ?
Br3 Al2 Br5 105.07(9) . . ?
C2 C1 C6 118.4(6) . . ?
C2 C1 Al1 122.2(5) . . ?
C6 C1 Al1 119.4(6) . . ?
C1 C2 C3 119.7(7) . . ?
C1 C2 Al2 122.0(5) . . ?
C3 C2 Al2 118.3(6) . . ?
C4 C3 C2 120.7(8) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.0(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.1(8) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C21 N1 C41 111.4(5) . . ?
C21 N1 C31 105.9(5) . . ?
C41 N1 C31 112.2(6) . . ?
C21 N1 C11 111.1(5) . . ?
C41 N1 C11 105.4(5) . . ?
C31 N1 C11 110.8(5) . . ?
C12 C11 N1 116.1(5) . . ?
C12 C11 H11A 108.3 . . ?
N1 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
N1 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 C13 108.1(7) . . ?
C11 C12 H12A 110.1 . . ?
C13 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 C12 113.3(8) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 N1 116.8(6) . . ?
C22 C21 H21A 108.1 . . ?
N1 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
N1 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 C23 110.4(6) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 113.7(7) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
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 . . ?
C32 C31 N1 116.6(6) . . ?
C32 C31 H31A 108.1 . . ?
N1 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
N1 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C31 C32 C33 109.0(6) . . ?
C31 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C34 C33 C32 112.9(7) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C41 N1 116.5(6) . . ?
C42 C41 H41A 108.2 . . ?
N1 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
N1 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 C43 110.4(8) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 113.4(11) . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
Br1 Al1 2.282(2) . ?
Br2 Al1 2.288(2) . ?
Br3 Al2 2.294(2) . ?
Br4 Al2 2.288(2) . ?
Br5 Al2 2.440(2) . ?
Br5 Al1 2.446(2) . ?
Al1 C1 1.956(7) . ?
Al2 C2 1.957(8) . ?
C1 C2 1.396(11) . ?
C1 C6 1.411(10) . ?
C2 C3 1.405(10) . ?
C3 C4 1.388(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N1 C21 1.515(9) . ?
N1 C41 1.518(9) . ?
N1 C31 1.525(8) . ?
N1 C11 1.525(8) . ?
C11 C12 1.491(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.540(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.492(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.505(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.506(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.513(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.514(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.518(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.515(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.513(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.529(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.522(19) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12B Br2 0.99 3.00 3.927(8) 156.6 1_655 yes
C42 H42A Br4 0.99 3.06 3.852(11) 137.4 . yes
