#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557436.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1557436
loop_
_publ_author_name
'Giltzau, Niels Ole'
'Köckerling, Martin'
_publ_section_title
;
 Bis(N-adamantyl-N′-ethylimidazolium) tetrabromidomanganate(II)
;
_journal_coeditor_code           WM4124
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x200261
_journal_paper_doi               10.1107/S2414314620002618
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '(C15 H23 N2)2 [Mn Br4]'
_chemical_formula_moiety         '2(C15 H23 N2 +), Br4 Mn 2-'
_chemical_formula_sum            'C30 H46 Br4 Mn N4'
_chemical_formula_weight         837.29
_chemical_name_systematic
;
Bis(N-adamantyl-N'-ethylimidazolium) tetrabromidomanganate(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'ciftab-2016 (M. Köckerling, 2016)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0200(10)
_cell_length_b                   18.7420(10)
_cell_length_c                   19.7400(10)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.305
_cell_measurement_theta_min      2.3525
_cell_volume                     6666.8(6)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX2 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2019)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX KappaII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            182157
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.061
_exptl_absorpt_coefficient_mu    5.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    none
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0269
_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)+(0.0237P)²+8.9922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                5029
_reflns_number_total             5883
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4124sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6666.6(7)
_cod_database_code               1557436
_cod_database_fobs_code          1557436
#BEGIN Tags that were not found in dictionaries:
_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   0.393
_shelx_estimated_absorpt_t_max   0.780
_shelxl_version_number           201.4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.40086(3) 0.31017(2) 0.38565(2) 0.01650(10) Uani d 1 . .
Br Br1 0.49923(2) 0.26519(2) 0.30615(2) 0.02108(8) Uani d 1 . .
Br Br2 0.45216(2) 0.37029(2) 0.48975(2) 0.02183(9) Uani d 1 . .
Br Br3 0.32660(2) 0.40185(2) 0.32299(2) 0.02521(9) Uani d 1 . .
Br Br4 0.32464(2) 0.20800(2) 0.42767(2) 0.02693(9) Uani d 1 . .
N N1 0.3626(2) 0.57610(10) 0.40610(10) 0.0195(6) Uani d 1 . .
C C1 0.4241(2) 0.5403(2) 0.3913(2) 0.0175(7) Uani d 1 . .
H H1 0.4393 0.4969 0.4120 0.021 Uiso calc 1 . .
N N2 0.46070(10) 0.57460(10) 0.34330(10) 0.0169(6) Uani d 1 . .
C C2 0.4208(2) 0.6354(2) 0.3273(2) 0.0252(8) Uani d 1 . .
H H2 0.4342 0.6703 0.2946 0.030 Uiso calc 1 . .
C C3 0.3598(2) 0.6362(2) 0.3664(2) 0.0269(8) Uani d 1 . .
H H3 0.3220 0.6715 0.3665 0.032 Uiso calc 1 . .
C C4 0.3072(2) 0.5525(2) 0.4560(2) 0.0257(8) Uani d 1 . .
H H4A 0.3149 0.5013 0.4658 0.031 Uiso calc 1 . .
H H4B 0.2570 0.5580 0.4363 0.031 Uiso calc 1 . .
C C5 0.3115(2) 0.5940(2) 0.5210(2) 0.0256(8) Uani d 1 . .
H H5A 0.3628 0.5942 0.5375 0.038 Uiso calc 1 . .
H H5B 0.2793 0.5718 0.5550 0.038 Uiso calc 1 . .
H H5C 0.2952 0.6432 0.5130 0.038 Uiso calc 1 . .
C C6 0.5299(2) 0.5498(2) 0.3095(2) 0.0169(7) Uani d 1 . .
C C7 0.5569(2) 0.4811(2) 0.3433(2) 0.0187(7) Uani d 1 . .
H H7A 0.5668 0.4900 0.3919 0.022 Uiso calc 1 . .
H H7B 0.5182 0.4438 0.3398 0.022 Uiso calc 1 . .
C C8 0.6278(2) 0.4557(2) 0.3085(2) 0.0201(7) Uani d 1 . .
H H8 0.6456 0.4109 0.3307 0.024 Uiso calc 1 . .
C C9 0.6113(2) 0.4407(2) 0.2337(2) 0.0223(7) Uani d 1 . .
H H9A 0.6569 0.4239 0.2106 0.027 Uiso calc 1 . .
H H9B 0.5731 0.4029 0.2299 0.027 Uiso calc 1 . .
C C10 0.5835(2) 0.5092(2) 0.2001(2) 0.0242(8) Uani d 1 . .
H H10 0.5728 0.4997 0.1512 0.029 Uiso calc 1 . .
C C11 0.6438(2) 0.5669(2) 0.2057(2) 0.0284(8) Uani d 1 . .
H H11A 0.6895 0.5507 0.1824 0.034 Uiso calc 1 . .
H H11B 0.6266 0.6113 0.1836 0.034 Uiso calc 1 . .
C C12 0.6606(2) 0.5814(2) 0.2805(2) 0.0249(8) Uani d 1 . .
H H12 0.6999 0.6189 0.2842 0.030 Uiso calc 1 . .
C C13 0.5895(2) 0.6073(2) 0.3154(2) 0.0206(7) Uani d 1 . .
H H13A 0.5996 0.6174 0.3637 0.025 Uiso calc 1 . .
H H13B 0.5720 0.6519 0.2937 0.025 Uiso calc 1 . .
C C14 0.5133(2) 0.5353(2) 0.2349(2) 0.0224(7) Uani d 1 . .
H H14A 0.4739 0.4988 0.2309 0.027 Uiso calc 1 . .
H H14B 0.4956 0.5796 0.2128 0.027 Uiso calc 1 . .
C C15 0.6877(2) 0.5128(2) 0.3142(2) 0.0254(8) Uani d 1 . .
H H15A 0.7337 0.4961 0.2918 0.030 Uiso calc 1 . .
H H15B 0.6989 0.5220 0.3625 0.030 Uiso calc 1 . .
N N3 0.31890(10) 0.23260(10) 0.64120(10) 0.0188(6) Uani d 1 . .
C C16 0.2941(2) 0.2756(2) 0.5933(2) 0.0170(7) Uani d 1 . .
H H16 0.3227 0.2938 0.5567 0.020 Uiso calc 1 . .
N N4 0.22290(10) 0.28930(10) 0.60460(10) 0.0176(6) Uani d 1 . .
C C17 0.2018(2) 0.2531(2) 0.6622(2) 0.0241(7) Uani d 1 . .
H H17 0.1538 0.2532 0.6821 0.029 Uiso calc 1 . .
C C18 0.2615(2) 0.2178(2) 0.6850(2) 0.0244(8) Uani d 1 . .
H H18 0.2638 0.1883 0.7240 0.029 Uiso calc 1 . .
C C19 0.3932(2) 0.2006(2) 0.6441(2) 0.0238(7) Uani d 1 . .
H H19A 0.4137 0.2065 0.6903 0.029 Uiso calc 1 . .
H H19B 0.4264 0.2259 0.6121 0.029 Uiso calc 1 . .
C C20 0.3911(2) 0.1228(2) 0.6265(2) 0.0339(9) Uani d 1 . .
H H20A 0.3746 0.1171 0.5795 0.051 Uiso calc 1 . .
H H20B 0.3565 0.0981 0.6568 0.051 Uiso calc 1 . .
H H20C 0.4409 0.1023 0.6317 0.051 Uiso calc 1 . .
C C21 0.1721(2) 0.3319(2) 0.5610(2) 0.0151(6) Uani d 1 . .
C C22 0.2154(2) 0.3683(2) 0.5044(2) 0.0184(7) Uani d 1 . .
H H22A 0.2416 0.3320 0.4769 0.022 Uiso calc 1 . .
H H22B 0.2528 0.4010 0.5240 0.022 Uiso calc 1 . .
C C23 0.1614(2) 0.4104(2) 0.4596(2) 0.0200(7) Uani d 1 . .
H H23 0.1895 0.4342 0.4223 0.024 Uiso calc 1 . .
C C24 0.1223(2) 0.4669(2) 0.5024(2) 0.0234(7) Uani d 1 . .
H H24A 0.1594 0.5001 0.5218 0.028 Uiso calc 1 . .
H H24B 0.0878 0.4948 0.4737 0.028 Uiso calc 1 . .
C C25 0.0792(2) 0.4307(2) 0.5594(2) 0.0223(7) Uani d 1 . .
H H25 0.0535 0.4678 0.5873 0.027 Uiso calc 1 . .
C C26 0.0218(2) 0.3798(2) 0.5297(2) 0.0263(8) Uani d 1 . .
H H26A -0.0139 0.4068 0.5015 0.032 Uiso calc 1 . .
H H26B -0.0061 0.3563 0.5667 0.032 Uiso calc 1 . .
C C27 0.0606(2) 0.3233(2) 0.4863(2) 0.0250(7) Uani d 1 . .
H H27 0.0228 0.2903 0.4666 0.030 Uiso calc 1 . .
C C28 0.1149(2) 0.2810(2) 0.5303(2) 0.0198(7) Uani d 1 . .
H H28A 0.0876 0.2562 0.5669 0.024 Uiso calc 1 . .
H H28B 0.1404 0.2445 0.5024 0.024 Uiso calc 1 . .
C C29 0.1040(2) 0.3593(2) 0.4292(2) 0.0245(8) Uani d 1 . .
H H29A 0.0695 0.3861 0.3995 0.029 Uiso calc 1 . .
H H29B 0.1293 0.3227 0.4014 0.029 Uiso calc 1 . .
C C30 0.1326(2) 0.3882(2) 0.6044(2) 0.0198(7) Uani d 1 . .
H H30A 0.1047 0.3646 0.6414 0.024 Uiso calc 1 . .
H H30B 0.1696 0.4207 0.6250 0.024 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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'
Br Br -0.2713 2.4705 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3393 0.7367 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Br4 Mn1 Br3 . . 113.33(2)
Br4 Mn1 Br1 . . 109.76(2)
Br3 Mn1 Br1 . . 107.37(2)
Br4 Mn1 Br2 . . 105.88(2)
Br3 Mn1 Br2 . . 106.98(2)
Br1 Mn1 Br2 . . 113.61(2)
C1 N1 C3 . . 108.6(3)
C1 N1 C4 . . 124.2(3)
C3 N1 C4 . . 127.2(3)
N2 C1 N1 . . 109.2(3)
N2 C1 H1 . . 125.4
N1 C1 H1 . . 125.4
C1 N2 C2 . . 107.8(3)
C1 N2 C6 . . 126.0(3)
C2 N2 C6 . . 126.1(3)
C3 C2 N2 . . 107.6(3)
C3 C2 H2 . . 126.2
N2 C2 H2 . . 126.2
C2 C3 N1 . . 106.8(3)
C2 C3 H3 . . 126.6
N1 C3 H3 . . 126.6
N1 C4 C5 . . 112.4(3)
N1 C4 H4A . . 109.1
C5 C4 H4A . . 109.1
N1 C4 H4B . . 109.1
C5 C4 H4B . . 109.1
H4A C4 H4B . . 107.9
C4 C5 H5A . . 109.5
C4 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C4 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
N2 C6 C13 . . 109.5(2)
N2 C6 C14 . . 109.0(3)
C13 C6 C14 . . 109.7(3)
N2 C6 C7 . . 109.5(2)
C13 C6 C7 . . 109.7(3)
C14 C6 C7 . . 109.5(2)
C8 C7 C6 . . 109.3(2)
C8 C7 H7A . . 109.8
C6 C7 H7A . . 109.8
C8 C7 H7B . . 109.8
C6 C7 H7B . . 109.8
H7A C7 H7B . . 108.3
C15 C8 C7 . . 109.9(3)
C15 C8 C9 . . 109.8(3)
C7 C8 C9 . . 109.2(3)
C15 C8 H8 . . 109.3
C7 C8 H8 . . 109.3
C9 C8 H8 . . 109.3
C10 C9 C8 . . 109.1(3)
C10 C9 H9A . . 109.9
C8 C9 H9A . . 109.9
C10 C9 H9B . . 109.9
C8 C9 H9B . . 109.9
H9A C9 H9B . . 108.3
C14 C10 C9 . . 110.3(3)
C14 C10 C11 . . 109.2(3)
C9 C10 C11 . . 109.1(3)
C14 C10 H10 . . 109.4
C9 C10 H10 . . 109.4
C11 C10 H10 . . 109.4
C12 C11 C10 . . 109.6(3)
C12 C11 H11A . . 109.8
C10 C11 H11A . . 109.8
C12 C11 H11B . . 109.8
C10 C11 H11B . . 109.8
H11A C11 H11B . . 108.2
C15 C12 C11 . . 109.5(3)
C15 C12 C13 . . 109.7(3)
C11 C12 C13 . . 108.9(3)
C15 C12 H12 . . 109.6
C11 C12 H12 . . 109.6
C13 C12 H12 . . 109.6
C6 C13 C12 . . 109.3(3)
C6 C13 H13A . . 109.8
C12 C13 H13A . . 109.8
C6 C13 H13B . . 109.8
C12 C13 H13B . . 109.8
H13A C13 H13B . . 108.3
C10 C14 C6 . . 109.3(3)
C10 C14 H14A . . 109.8
C6 C14 H14A . . 109.8
C10 C14 H14B . . 109.8
C6 C14 H14B . . 109.8
H14A C14 H14B . . 108.3
C8 C15 C12 . . 109.5(3)
C8 C15 H15A . . 109.8
C12 C15 H15A . . 109.8
C8 C15 H15B . . 109.8
C12 C15 H15B . . 109.8
H15A C15 H15B . . 108.2
C16 N3 C18 . . 108.6(3)
C16 N3 C19 . . 125.8(3)
C18 N3 C19 . . 125.4(3)
N3 C16 N4 . . 108.9(3)
N3 C16 H16 . . 125.5
N4 C16 H16 . . 125.5
C16 N4 C17 . . 108.1(3)
C16 N4 C21 . . 127.0(3)
C17 N4 C21 . . 124.8(3)
C18 C17 N4 . . 107.4(3)
C18 C17 H17 . . 126.3
N4 C17 H17 . . 126.3
C17 C18 N3 . . 107.0(3)
C17 C18 H18 . . 126.5
N3 C18 H18 . . 126.5
N3 C19 C20 . . 111.4(3)
N3 C19 H19A . . 109.4
C20 C19 H19A . . 109.4
N3 C19 H19B . . 109.4
C20 C19 H19B . . 109.4
H19A C19 H19B . . 108.0
C19 C20 H20A . . 109.5
C19 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
C19 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
N4 C21 C22 . . 110.4(2)
N4 C21 C28 . . 108.0(2)
C22 C21 C28 . . 109.5(2)
N4 C21 C30 . . 109.3(2)
C22 C21 C30 . . 109.8(2)
C28 C21 C30 . . 109.8(3)
C21 C22 C23 . . 109.1(3)
C21 C22 H22A . . 109.9
C23 C22 H22A . . 109.9
C21 C22 H22B . . 109.9
C23 C22 H22B . . 109.9
H22A C22 H22B . . 108.3
C24 C23 C29 . . 109.8(3)
C24 C23 C22 . . 109.3(3)
C29 C23 C22 . . 109.5(3)
C24 C23 H23 . . 109.4
C29 C23 H23 . . 109.4
C22 C23 H23 . . 109.4
C25 C24 C23 . . 109.5(3)
C25 C24 H24A . . 109.8
C23 C24 H24A . . 109.8
C25 C24 H24B . . 109.8
C23 C24 H24B . . 109.8
H24A C24 H24B . . 108.2
C26 C25 C24 . . 109.8(3)
C26 C25 C30 . . 108.9(3)
C24 C25 C30 . . 109.8(3)
C26 C25 H25 . . 109.4
C24 C25 H25 . . 109.4
C30 C25 H25 . . 109.4
C25 C26 C27 . . 109.8(3)
C25 C26 H26A . . 109.7
C27 C26 H26A . . 109.7
C25 C26 H26B . . 109.7
C27 C26 H26B . . 109.7
H26A C26 H26B . . 108.2
C29 C27 C26 . . 109.9(3)
C29 C27 C28 . . 108.7(3)
C26 C27 C28 . . 109.5(3)
C29 C27 H27 . . 109.6
C26 C27 H27 . . 109.6
C28 C27 H27 . . 109.6
C21 C28 C27 . . 109.4(2)
C21 C28 H28A . . 109.8
C27 C28 H28A . . 109.8
C21 C28 H28B . . 109.8
C27 C28 H28B . . 109.8
H28A C28 H28B . . 108.2
C27 C29 C23 . . 109.4(3)
C27 C29 H29A . . 109.8
C23 C29 H29A . . 109.8
C27 C29 H29B . . 109.8
C23 C29 H29B . . 109.8
H29A C29 H29B . . 108.2
C25 C30 C21 . . 108.9(2)
C25 C30 H30A . . 109.9
C21 C30 H30A . . 109.9
C25 C30 H30B . . 109.9
C21 C30 H30B . . 109.9
H30A C30 H30B . . 108.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 Br4 . 2.4983(6)
Mn1 Br3 . 2.5046(6)
Mn1 Br1 . 2.5130(6)
Mn1 Br2 . 2.5194(5)
N1 C1 . 1.327(4)
N1 C3 . 1.373(4)
N1 C4 . 1.470(4)
C1 N2 . 1.322(4)
C1 H1 . 0.9500
N2 C2 . 1.384(4)
N2 C6 . 1.488(4)
C2 C3 . 1.343(5)
C2 H2 . 0.9500
C3 H3 . 0.9500
C4 C5 . 1.503(5)
C4 H4A . 0.9900
C4 H4B . 0.9900
C5 H5A . 0.9800
C5 H5B . 0.9800
C5 H5C . 0.9800
C6 C13 . 1.526(4)
C6 C14 . 1.527(4)
C6 C7 . 1.531(4)
C7 C8 . 1.527(4)
C7 H7A . 0.9900
C7 H7B . 0.9900
C8 C15 . 1.522(5)
C8 C9 . 1.532(4)
C8 H8 . 1.0000
C9 C10 . 1.530(4)
C9 H9A . 0.9900
C9 H9B . 0.9900
C10 C14 . 1.520(5)
C10 C11 . 1.537(5)
C10 H10 . 1.0000
C11 C12 . 1.531(5)
C11 H11A . 0.9900
C11 H11B . 0.9900
C12 C15 . 1.527(5)
C12 C13 . 1.534(5)
C12 H12 . 1.0000
C13 H13A . 0.9900
C13 H13B . 0.9900
C14 H14A . 0.9900
C14 H14B . 0.9900
C15 H15A . 0.9900
C15 H15B . 0.9900
N3 C16 . 1.321(4)
N3 C18 . 1.375(4)
N3 C19 . 1.468(4)
C16 N4 . 1.327(4)
C16 H16 . 0.9500
N4 C17 . 1.379(4)
N4 C21 . 1.488(4)
C17 C18 . 1.340(5)
C17 H17 . 0.9500
C18 H18 . 0.9500
C19 C20 . 1.501(5)
C19 H19A . 0.9900
C19 H19B . 0.9900
C20 H20A . 0.9800
C20 H20B . 0.9800
C20 H20C . 0.9800
C21 C22 . 1.524(4)
C21 C28 . 1.529(4)
C21 C30 . 1.534(4)
C22 C23 . 1.533(4)
C22 H22A . 0.9900
C22 H22B . 0.9900
C23 C24 . 1.527(4)
C23 C29 . 1.531(5)
C23 H23 . 1.0000
C24 C25 . 1.526(4)
C24 H24A . 0.9900
C24 H24B . 0.9900
C25 C26 . 1.525(5)
C25 C30 . 1.533(4)
C25 H25 . 1.0000
C26 C27 . 1.530(5)
C26 H26A . 0.9900
C26 H26B . 0.9900
C27 C29 . 1.529(5)
C27 C28 . 1.532(4)
C27 H27 . 1.0000
C28 H28A . 0.9900
C28 H28B . 0.9900
C29 H29A . 0.9900
C29 H29B . 0.9900
C30 H30A . 0.9900
C30 H30B . 0.9900
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1 Br2 . 0.95 2.84 3.766(3) 166.4
C2 H2 Br1 3_655 0.95 2.92 3.864(3) 169.9
C3 H3 Br4 8_665 0.95 2.99 3.785(3) 142.7
C5 H5C Br4 8_665 0.98 3.00 3.738(3) 133.5
C13 H13A Br2 5_666 0.99 3.05 3.941(3) 150.8
C16 H16 Br2 . 0.95 3.04 3.929(3) 156.2
C16 H16 Br4 . 0.95 3.01 3.549(3) 117.2
C17 H17 Br1 4_456 0.95 2.82 3.719(3) 159.1
C18 H18 Br3 7_566 0.95 2.82 3.718(3) 158.2
C19 H19A Br1 7_566 0.99 2.81 3.781(3) 167.5
C22 H22A Br4 . 0.99 2.93 3.898(3) 166.0
C28 H28A Br1 4_456 0.99 3.00 3.939(3) 159.7
