#------------------------------------------------------------------------------
#$Date: 2016-02-21 01:03:34 +0100 (dom 21 de feb de 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/95/2239584.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_2239584
loop_
_publ_author_name
'Yangui, Aymen'
'Rekik, Walid'
'Elleuch, Slim'
'Abid, Younes'
_publ_section_title
;
 Bis[tris(propane-1,3-diamine-κ²N,N')nickel(II)]
 diaquabis(propane-1,3-diamine-κ²N,N')nickel(II)
 hexabromide dihydrate
;
_journal_coeditor_code           RK2424
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m227
_journal_page_last               m228
_journal_paper_doi               10.1107/S1600536814011052
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Ni (C3 H10 N2)3]2 [Ni (C3 H10 N2)2 (H2 O)2] Br6 , 2H2 O'
_chemical_formula_moiety
'2(C9 H30 N6 Ni 2+), C6 H24 N4 Ni O2 2+, 6(Br -), 2(H2 O)'
_chemical_formula_sum            'C24 H88 Br6 N16 Ni3 O4'
_chemical_formula_weight         1320.57
_chemical_name_systematic
;
Bis[tris(propane-1,3-diamine-κ²N,N')nickel(II)]
diaquabis(propane-1,3-diamine-κ²N,N')nickel(II)
hexabromide dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL--2013
_cell_angle_alpha                107.774(5)
_cell_angle_beta                 109.045(5)
_cell_angle_gamma                99.504(5)
_cell_formula_units_Z            1
_cell_length_a                   8.760(5)
_cell_length_b                   13.327(5)
_cell_length_c                   13.387(5)
_cell_measurement_reflns_used    17594
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.20
_cell_measurement_theta_min      1.68
_cell_volume                     1344.6(11)
_computing_cell_refinement
'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL Denzo and HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation images, thick slices'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17594
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.199
_diffrn_reflns_theta_min         1.679
_exptl_absorpt_coefficient_mu    5.540
_exptl_absorpt_correction_T_max  0.3302
_exptl_absorpt_correction_T_min  0.2148
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       pellets
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         8674
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0382
_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)+(0.0337P)²+0.1194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                5022
_reflns_number_total             8674
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rk2424sup1.cf
_cod_data_source_block           I
_cod_database_code               2239584
_cod_database_fobs_code          2239584
#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.
;
_shelxl_version_number           .2013
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Br Br1 0.69831(4) 0.50049(3) 0.37689(3) 0.05784(10) Uani d 1
Br Br3 0.38496(5) 1.04327(3) 0.31879(3) 0.07285(12) Uani d 1
Ni Ni1 0.0000 0.0000 0.0000 0.03393(11) Uani d 1
Ni Ni2 0.24711(4) 0.65812(2) 0.34338(3) 0.03374(9) Uani d 1
N N3 0.1826(3) 0.80148(18) 0.3275(2) 0.0479(6) Uani d 1
H H3A 0.2872 0.8609 0.3623 0.057 Uiso calc 1
H H3B 0.1356 0.7875 0.2464 0.057 Uiso calc 1
N N4 0.2454(3) 0.71517(19) 0.51262(19) 0.0465(6) Uani d 1
H H4A 0.2339 0.6523 0.5346 0.056 Uiso calc 1
H H4B 0.3555 0.7668 0.5650 0.056 Uiso calc 1
N N5 -0.0146(3) 0.56993(17) 0.26203(19) 0.0424(5) Uani d 1
H H5A -0.0588 0.5801 0.3209 0.051 Uiso calc 1
H H5B -0.0703 0.6044 0.2122 0.051 Uiso calc 1
N N6 0.3057(3) 0.51614(18) 0.3677(2) 0.0491(6) Uani d 1
H H6A 0.4190 0.5213 0.3709 0.059 Uiso calc 1
H H6B 0.3108 0.5223 0.4429 0.059 Uiso calc 1
N N7 0.2549(3) 0.6107(2) 0.1765(2) 0.0487(6) Uani d 1
H H7A 0.2807 0.5409 0.1602 0.058 Uiso calc 1
H H7B 0.1415 0.5965 0.1215 0.058 Uiso calc 1
N N8 0.5159(3) 0.7397(2) 0.4153(2) 0.0527(6) Uani d 1
H H8A 0.5440 0.7955 0.4901 0.063 Uiso calc 1
H H8B 0.5733 0.6855 0.4278 0.063 Uiso calc 1
C C9 0.1995(5) 0.4044(2) 0.2877(3) 0.0694(10) Uani d 1
H H9A 0.2356 0.3520 0.3198 0.083 Uiso calc 1
H H9B 0.2153 0.3886 0.2167 0.083 Uiso calc 1
O O2 0.4632(4) 0.2799(2) 0.1212(3) 0.0724(7) Uani d 1
C C7 -0.0660(4) 0.4506(3) 0.1937(3) 0.0608(9) Uani d 1
H H7C -0.0349 0.4388 0.1287 0.073 Uiso calc 1
H H7D -0.1878 0.4215 0.1644 0.073 Uiso calc 1
C C8 0.0148(5) 0.3893(3) 0.2623(3) 0.0762(11) Uani d 1
H H8C -0.0453 0.3114 0.2213 0.091 Uiso calc 1
H H8D 0.0017 0.4128 0.3343 0.091 Uiso calc 1
C C12 0.3715(4) 0.6846(3) 0.1526(3) 0.0668(10) Uani d 1
H H12A 0.3364 0.7505 0.1559 0.080 Uiso calc 1
H H12B 0.3629 0.6478 0.0754 0.080 Uiso calc 1
C C10 0.5908(4) 0.7931(3) 0.3539(3) 0.0670(10) Uani d 1
H H10A 0.7124 0.8206 0.3962 0.080 Uiso calc 1
H H10B 0.5493 0.8558 0.3514 0.080 Uiso calc 1
C C11 0.5517(4) 0.7177(3) 0.2342(3) 0.0700(10) Uani d 1
H H11A 0.6220 0.7537 0.2047 0.084 Uiso calc 1
H H11B 0.5825 0.6515 0.2365 0.084 Uiso calc 1
C C6 0.1161(4) 0.7689(3) 0.5323(3) 0.0581(8) Uani d 1
H H6C 0.1345 0.7911 0.6124 0.070 Uiso calc 1
H H6D 0.0048 0.7160 0.4872 0.070 Uiso calc 1
C C5 0.1219(4) 0.8689(2) 0.5008(3) 0.0602(9) Uani d 1
H H5C 0.0513 0.9085 0.5289 0.072 Uiso calc 1
H H5D 0.2369 0.9174 0.5397 0.072 Uiso calc 1
C C4 0.0649(4) 0.8433(3) 0.3750(3) 0.0561(8) Uani d 1
H H4C -0.0453 0.7888 0.3348 0.067 Uiso calc 1
H H4D 0.0530 0.9097 0.3614 0.067 Uiso calc 1
O O1 0.2016(3) 0.13735(17) 0.13311(19) 0.0517(5) Uani d 1
N N1 -0.0659(3) -0.03912(19) 0.1248(2) 0.0458(6) Uani d 1
H H1A -0.0704 -0.1156 0.1105 0.055 Uiso calc 1
H H1B 0.0263 0.0048 0.1986 0.055 Uiso calc 1
C C2 -0.2457(4) 0.0852(2) 0.1389(3) 0.0557(8) Uani d 1
H H2A -0.1409 0.1416 0.1933 0.067 Uiso calc 1
H H2B -0.3326 0.0984 0.1668 0.067 Uiso calc 1
C C1 -0.2248(4) -0.0249(2) 0.1366(3) 0.0566(8) Uani d 1
H H1C -0.2239 -0.0320 0.2068 0.068 Uiso calc 1
H H1D -0.3203 -0.0828 0.0731 0.068 Uiso calc 1
C C3 -0.2917(4) 0.0979(3) 0.0259(3) 0.0570(8) Uani d 1
H H3C -0.3864 0.0353 -0.0318 0.068 Uiso calc 1
H H3D -0.3278 0.1637 0.0321 0.068 Uiso calc 1
N N2 -0.1514(3) 0.10575(18) -0.0122(2) 0.0446(6) Uani d 1
H H2C -0.0768 0.1806 0.0304 0.053 Uiso calc 1
H H2D -0.1994 0.0965 -0.0919 0.053 Uiso calc 1
Br Br2 0.12791(4) 0.32662(3) -0.04291(3) 0.05752(10) Uani d 1
H H2 0.261(4) 0.119(3) 0.184(2) 0.070(12) Uiso d 1
H H1 0.270(4) 0.185(3) 0.128(3) 0.108(17) Uiso d 1
H H3 0.521(4) 0.330(2) 0.1855(18) 0.084(14) Uiso d 1
H H4 0.405(5) 0.307(3) 0.079(3) 0.111(19) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ni Ni 0.3393 1.1124 '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'
O O 0.0106 0.0060 '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
N2 Ni1 N2 2 . 180.0
N2 Ni1 N1 2 2 93.54(9)
N2 Ni1 N1 . 2 86.46(9)
N2 Ni1 N1 2 . 86.46(9)
N2 Ni1 N1 . . 93.54(9)
N1 Ni1 N1 2 . 180.0
N2 Ni1 O1 2 2 88.38(10)
N2 Ni1 O1 . 2 91.62(10)
N1 Ni1 O1 2 2 89.33(10)
N1 Ni1 O1 . 2 90.67(10)
N2 Ni1 O1 2 . 91.62(10)
N2 Ni1 O1 . . 88.38(10)
N1 Ni1 O1 2 . 90.67(10)
N1 Ni1 O1 . . 89.33(10)
O1 Ni1 O1 2 . 180.0
N5 Ni2 N6 . . 90.12(10)
N5 Ni2 N3 . . 88.80(10)
N6 Ni2 N3 . . 176.31(9)
N5 Ni2 N7 . . 88.31(9)
N6 Ni2 N7 . . 93.53(9)
N3 Ni2 N7 . . 89.98(10)
N5 Ni2 N4 . . 93.56(9)
N6 Ni2 N4 . . 89.02(9)
N3 Ni2 N4 . . 87.51(9)
N7 Ni2 N4 . . 176.84(9)
N5 Ni2 N8 . . 175.67(9)
N6 Ni2 N8 . . 88.21(10)
N3 Ni2 N8 . . 93.10(10)
N7 Ni2 N8 . . 87.80(10)
N4 Ni2 N8 . . 90.41(10)
C4 N3 Ni2 . . 120.60(19)
C4 N3 H3A . . 107.2
Ni2 N3 H3A . . 107.2
C4 N3 H3B . . 107.2
Ni2 N3 H3B . . 107.2
H3A N3 H3B . . 106.8
C6 N4 Ni2 . . 119.51(19)
C6 N4 H4A . . 107.4
Ni2 N4 H4A . . 107.4
C6 N4 H4B . . 107.4
Ni2 N4 H4B . . 107.4
H4A N4 H4B . . 107.0
C7 N5 Ni2 . . 118.69(19)
C7 N5 H5A . . 107.6
Ni2 N5 H5A . . 107.6
C7 N5 H5B . . 107.6
Ni2 N5 H5B . . 107.6
H5A N5 H5B . . 107.1
C9 N6 Ni2 . . 121.6(2)
C9 N6 H6A . . 106.9
Ni2 N6 H6A . . 106.9
C9 N6 H6B . . 106.9
Ni2 N6 H6B . . 106.9
H6A N6 H6B . . 106.7
C12 N7 Ni2 . . 120.5(2)
C12 N7 H7A . . 107.2
Ni2 N7 H7A . . 107.2
C12 N7 H7B . . 107.2
Ni2 N7 H7B . . 107.2
H7A N7 H7B . . 106.8
C10 N8 Ni2 . . 120.6(2)
C10 N8 H8A . . 107.2
Ni2 N8 H8A . . 107.2
C10 N8 H8B . . 107.2
Ni2 N8 H8B . . 107.2
H8A N8 H8B . . 106.8
N6 C9 C8 . . 112.7(3)
N6 C9 H9A . . 109.1
C8 C9 H9A . . 109.1
N6 C9 H9B . . 109.1
C8 C9 H9B . . 109.1
H9A C9 H9B . . 107.8
H3 O2 H4 . . 109(3)
N5 C7 C8 . . 112.1(3)
N5 C7 H7C . . 109.2
C8 C7 H7C . . 109.2
N5 C7 H7D . . 109.2
C8 C7 H7D . . 109.2
H7C C7 H7D . . 107.9
C7 C8 C9 . . 115.0(3)
C7 C8 H8C . . 108.5
C9 C8 H8C . . 108.5
C7 C8 H8D . . 108.5
C9 C8 H8D . . 108.5
H8C C8 H8D . . 107.5
N7 C12 C11 . . 113.5(3)
N7 C12 H12A . . 108.9
C11 C12 H12A . . 108.9
N7 C12 H12B . . 108.9
C11 C12 H12B . . 108.9
H12A C12 H12B . . 107.7
N8 C10 C11 . . 113.4(3)
N8 C10 H10A . . 108.9
C11 C10 H10A . . 108.9
N8 C10 H10B . . 108.9
C11 C10 H10B . . 108.9
H10A C10 H10B . . 107.7
C12 C11 C10 . . 115.1(3)
C12 C11 H11A . . 108.5
C10 C11 H11A . . 108.5
C12 C11 H11B . . 108.5
C10 C11 H11B . . 108.5
H11A C11 H11B . . 107.5
N4 C6 C5 . . 112.3(3)
N4 C6 H6C . . 109.1
C5 C6 H6C . . 109.1
N4 C6 H6D . . 109.1
C5 C6 H6D . . 109.1
H6C C6 H6D . . 107.9
C4 C5 C6 . . 114.6(2)
C4 C5 H5C . . 108.6
C6 C5 H5C . . 108.6
C4 C5 H5D . . 108.6
C6 C5 H5D . . 108.6
H5C C5 H5D . . 107.6
N3 C4 C5 . . 113.1(3)
N3 C4 H4C . . 109.0
C5 C4 H4C . . 109.0
N3 C4 H4D . . 109.0
C5 C4 H4D . . 109.0
H4C C4 H4D . . 107.8
Ni1 O1 H2 . . 112(2)
Ni1 O1 H1 . . 129(3)
H2 O1 H1 . . 105(2)
C1 N1 Ni1 . . 120.33(19)
C1 N1 H1A . . 107.2
Ni1 N1 H1A . . 107.2
C1 N1 H1B . . 107.2
Ni1 N1 H1B . . 107.2
H1A N1 H1B . . 106.9
C1 C2 C3 . . 115.4(3)
C1 C2 H2A . . 108.4
C3 C2 H2A . . 108.4
C1 C2 H2B . . 108.4
C3 C2 H2B . . 108.4
H2A C2 H2B . . 107.5
N1 C1 C2 . . 111.9(2)
N1 C1 H1C . . 109.2
C2 C1 H1C . . 109.2
N1 C1 H1D . . 109.2
C2 C1 H1D . . 109.2
H1C C1 H1D . . 107.9
N2 C3 C2 . . 113.4(3)
N2 C3 H3C . . 108.9
C2 C3 H3C . . 108.9
N2 C3 H3D . . 108.9
C2 C3 H3D . . 108.9
H3C C3 H3D . . 107.7
C3 N2 Ni1 . . 120.99(18)
C3 N2 H2C . . 107.1
Ni1 N2 H2C . . 107.1
C3 N2 H2D . . 107.1
Ni1 N2 H2D . . 107.1
H2C N2 H2D . . 106.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 N2 2 2.095(2)
Ni1 N2 . 2.095(2)
Ni1 N1 2 2.112(2)
Ni1 N1 . 2.112(2)
Ni1 O1 2 2.129(2)
Ni1 O1 . 2.129(2)
Ni2 N5 . 2.127(2)
Ni2 N6 . 2.130(2)
Ni2 N3 . 2.131(2)
Ni2 N7 . 2.155(2)
Ni2 N4 . 2.165(2)
Ni2 N8 . 2.166(3)
N3 C4 . 1.476(4)
N3 H3A . 0.9700
N3 H3B . 0.9700
N4 C6 . 1.487(4)
N4 H4A . 0.9700
N4 H4B . 0.9700
N5 C7 . 1.475(4)
N5 H5A . 0.9700
N5 H5B . 0.9700
N6 C9 . 1.465(4)
N6 H6A . 0.9700
N6 H6B . 0.9700
N7 C12 . 1.481(4)
N7 H7A . 0.9700
N7 H7B . 0.9700
N8 C10 . 1.472(4)
N8 H8A . 0.9700
N8 H8B . 0.9700
C9 C8 . 1.505(5)
C9 H9A . 0.9700
C9 H9B . 0.9700
O2 H3 . 0.834(17)
O2 H4 . 0.841(17)
C7 C8 . 1.495(5)
C7 H7C . 0.9700
C7 H7D . 0.9700
C8 H8C . 0.9700
C8 H8D . 0.9700
C12 C11 . 1.493(5)
C12 H12A . 0.9700
C12 H12B . 0.9700
C10 C11 . 1.497(5)
C10 H10A . 0.9700
C10 H10B . 0.9700
C11 H11A . 0.9700
C11 H11B . 0.9700
C6 C5 . 1.513(4)
C6 H6C . 0.9700
C6 H6D . 0.9700
C5 C4 . 1.499(4)
C5 H5C . 0.9700
C5 H5D . 0.9700
C4 H4C . 0.9700
C4 H4D . 0.9700
O1 H2 . 0.843(17)
O1 H1 . 0.839(18)
N1 C1 . 1.486(4)
N1 H1A . 0.9700
N1 H1B . 0.9700
C2 C1 . 1.501(4)
C2 C3 . 1.504(5)
C2 H2A . 0.9700
C2 H2B . 0.9700
C1 H1C . 0.9700
C1 H1D . 0.9700
C3 N2 . 1.476(4)
C3 H3C . 0.9700
C3 H3D . 0.9700
N2 H2C . 0.9700
N2 H2D . 0.9700
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
O1 H1 O2 . 0.839(18) 1.98(2) 2.805(4) 169(4)
O1 H2 Br3 1_545 0.843(17) 2.374(17) 3.208(3) 170(3)
O2 H4 Br2 . 0.841(17) 2.55(2) 3.327(3) 154(4)
O2 H3 Br1 . 0.834(17) 2.613(19) 3.443(3) 174(3)
N1 H1A Br2 2 0.97 2.58 3.541(3) 170.4
N1 H1B Br3 1_545 0.97 2.90 3.699(3) 140.8
N2 H2D Br3 2_565 0.97 2.77 3.630(3) 148.5
N2 H2C Br2 . 0.97 3.02 3.720(3) 130.0
N3 H3A Br3 . 0.97 2.73 3.467(3) 132.7
N3 H3B Br2 2_565 0.97 2.70 3.544(3) 146.2
N4 H4A Br1 2_666 0.97 2.70 3.644(3) 163.2
N4 H4B Br3 2_676 0.97 2.72 3.646(3) 160.6
N5 H5A Br1 1_455 0.97 2.64 3.488(2) 145.6
N5 H5B Br2 2_565 0.97 2.63 3.537(3) 155.7
N6 H6A Br1 . 0.97 2.49 3.445(3) 169.9
N6 H6B Br1 2_666 0.97 2.55 3.504(3) 169.3
N7 H7B Br2 2_565 0.97 2.75 3.615(3) 148.9
N7 H7A Br2 . 0.97 2.99 3.726(3) 133.2
N8 H8A Br3 2_676 0.97 2.59 3.558(3) 174.9
N8 H8B Br1 . 0.97 2.85 3.768(3) 159.2
