#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/13/2231369.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_2231369
loop_
_publ_author_name
'Necefoğlu, Hacali'
'Özbek, Füreya Elif'
'Öztürk, Vijdan'
'Adıgüzel, Vedat'
'Hökelek, Tuncer'
_publ_section_title
;
 Di-μ-nicotinamide-κ²N¹:O;κ²O:N¹-bis[aquabis(4-bromobenzoato)-κO;κ²O,O'-manganese(II)]
;
_journal_coeditor_code           XU5272
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1128
_journal_page_last               m1129
_journal_paper_doi               10.1107/S1600536811028492
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn2 (C7 H4 Br O2)4 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C40 H32 Br4 Mn2 N4 O12'
_chemical_formula_sum            'C40 H32 Br4 Mn2 N4 O12'
_chemical_formula_weight         1190.18
_chemical_name_systematic
;
Di-μ-nicotinamide-κ²N¹:O;κ²O:N¹-
bis[aquabis(4-bromobenzoato)-κO;κ²O,O'-manganese(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                110.038(3)
_cell_angle_beta                 91.206(2)
_cell_angle_gamma                103.653(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2213(2)
_cell_length_b                   12.1782(3)
_cell_length_c                   13.4931(4)
_cell_measurement_reflns_used    7870
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.85
_cell_volume                     1076.51(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18469
_diffrn_reflns_theta_full        28.59
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    4.365
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.755
_refine_ls_extinction_coef       0.0235(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0488
_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)+(0.0463P)²+2.4514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                4298
_reflns_number_total             5394
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu5272.cif
_cod_data_source_block           I
_cod_database_code               2231369
_cod_database_fobs_code          2231369
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Mn Mn1 0.03281(7) 0.20681(4) 0.48986(4) 0.02469(14) Uani d . 1 1
Br Br1 0.08035(10) -0.25888(5) -0.16236(4) 0.0704(2) Uani d . 1 1
Br Br2 -0.35117(11) 0.46846(7) 1.09799(4) 0.0875(3) Uani d . 1 1
O O1 -0.0971(3) 0.0349(2) 0.34227(19) 0.0305(5) Uani d . 1 1
O O2 0.1724(3) 0.1626(2) 0.33974(19) 0.0294(5) Uani d . 1 1
O O3 -0.1656(5) 0.1988(3) 0.5927(3) 0.0537(8) Uani d . 1 1
O O4 -0.3453(4) 0.0368(2) 0.6157(2) 0.0470(7) Uani d . 1 1
O O5 -0.1222(3) 0.3095(2) 0.4261(2) 0.0320(5) Uani d . 1 1
O O6 0.2150(4) 0.1154(2) 0.5439(2) 0.0326(5) Uani d D 1 1
H H6A 0.174(7) 0.083(5) 0.588(3) 0.068(17) Uiso d D 1 1
H H6B 0.259(6) 0.066(3) 0.496(3) 0.042(12) Uiso d D 1 1
N N1 0.2516(4) 0.3847(2) 0.5796(2) 0.0291(6) Uani d . 1 1
N N2 -0.4244(4) 0.1935(3) 0.3759(3) 0.0369(7) Uani d D 1 1
H H2A -0.541(3) 0.187(4) 0.357(4) 0.054(14) Uiso d D 1 1
H H2B -0.394(7) 0.133(3) 0.384(4) 0.053(13) Uiso d D 1 1
C C1 0.0442(4) 0.0650(3) 0.2952(2) 0.0243(6) Uani d . 1 1
C C2 0.0602(5) -0.0145(3) 0.1855(3) 0.0281(7) Uani d . 1 1
C C3 -0.0629(5) -0.1295(3) 0.1423(3) 0.0358(8) Uani d . 1 1
H H3 -0.1523 -0.1571 0.1827 0.043 Uiso calc R 1 1
C C4 -0.0537(6) -0.2035(4) 0.0392(3) 0.0439(9) Uani d . 1 1
H H4 -0.1349 -0.2811 0.0106 0.053 Uiso calc R 1 1
C C5 0.0761(6) -0.1610(4) -0.0197(3) 0.0433(9) Uani d . 1 1
C C6 0.2021(6) -0.0479(4) 0.0219(3) 0.0453(9) Uani d . 1 1
H H6 0.2915 -0.0212 -0.0190 0.054 Uiso calc R 1 1
C C7 0.1942(5) 0.0256(3) 0.1250(3) 0.0354(8) Uani d . 1 1
H H7 0.2789 0.1021 0.1538 0.043 Uiso calc R 1 1
C C8 -0.2679(5) 0.1464(3) 0.6458(3) 0.0318(7) Uani d . 1 1
C C9 -0.2941(5) 0.2254(3) 0.7544(3) 0.0314(7) Uani d . 1 1
C C10 -0.1872(6) 0.3452(3) 0.7977(3) 0.0412(9) Uani d . 1 1
H H10 -0.1026 0.3769 0.7574 0.049 Uiso calc R 1 1
C C11 -0.2037(7) 0.4181(4) 0.8993(4) 0.0515(11) Uani d . 1 1
H H11 -0.1332 0.4986 0.9273 0.062 Uiso calc R 1 1
C C12 -0.3271(7) 0.3688(4) 0.9580(3) 0.0512(11) Uani d . 1 1
C C13 -0.4343(6) 0.2518(5) 0.9188(4) 0.0522(11) Uani d . 1 1
H H13 -0.5171 0.2207 0.9602 0.063 Uiso calc R 1 1
C C14 -0.4181(6) 0.1794(4) 0.8158(3) 0.0425(9) Uani d . 1 1
H H14 -0.4911 0.0995 0.7881 0.051 Uiso calc R 1 1
C C15 0.2168(5) 0.4876(3) 0.5798(3) 0.0291(7) Uani d . 1 1
H H15 0.0945 0.4845 0.5539 0.035 Uiso calc R 1 1
C C16 0.3514(4) 0.5991(3) 0.6163(2) 0.0235(6) Uani d . 1 1
C C17 0.5302(5) 0.6036(3) 0.6579(3) 0.0313(7) Uani d . 1 1
H H17 0.6249 0.6762 0.6834 0.038 Uiso calc R 1 1
C C18 0.5661(5) 0.4984(3) 0.6609(3) 0.0373(8) Uani d . 1 1
H H18 0.6852 0.4998 0.6897 0.045 Uiso calc R 1 1
C C19 0.4250(5) 0.3911(3) 0.6212(3) 0.0325(7) Uani d . 1 1
H H19 0.4515 0.3208 0.6234 0.039 Uiso calc R 1 1
C C20 -0.2925(4) 0.2957(3) 0.3966(3) 0.0252(6) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.2900 2.4600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3370 0.7280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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_3
_geom_angle
O1 Mn1 C1 . 28.77(9)
O2 Mn1 O1 . 57.61(8)
O2 Mn1 N1 . 96.47(10)
O2 Mn1 C1 . 28.85(9)
O3 Mn1 O1 . 102.93(11)
O3 Mn1 O2 . 160.32(12)
O3 Mn1 O5 . 89.12(12)
O3 Mn1 O6 . 97.50(12)
O3 Mn1 N1 . 102.86(12)
O3 Mn1 C1 . 131.68(12)
O5 Mn1 O1 . 89.54(9)
O5 Mn1 O2 . 87.89(9)
O5 Mn1 N1 . 87.93(9)
O5 Mn1 C1 . 89.17(9)
O6 Mn1 O1 . 91.37(9)
O6 Mn1 O2 . 86.68(9)
O6 Mn1 O5 . 172.93(10)
O6 Mn1 N1 . 88.18(10)
O6 Mn1 C1 . 88.26(10)
N1 Mn1 O1 . 154.04(10)
N1 Mn1 C1 . 125.32(10)
C1 O1 Mn1 . 89.05(18)
C1 O2 Mn1 . 92.58(19)
C8 O3 Mn1 . 152.3(3)
C20 O5 Mn1 . 134.3(2)
Mn1 O6 H6B . 116(3)
Mn1 O6 H6A . 117(4)
H6B O6 H6A . 108(5)
C15 N1 Mn1 . 118.9(2)
C15 N1 C19 . 117.4(3)
C19 N1 Mn1 . 123.1(2)
C20 N2 H2A . 121(3)
C20 N2 H2B . 120(3)
H2A N2 H2B . 119(5)
O1 C1 Mn1 . 62.18(17)
O1 C1 O2 . 120.7(3)
O1 C1 C2 . 119.9(3)
O2 C1 Mn1 . 58.57(17)
O2 C1 C2 . 119.4(3)
C2 C1 Mn1 . 177.4(2)
C3 C2 C1 . 119.6(3)
C3 C2 C7 . 119.4(3)
C7 C2 C1 . 121.0(3)
C2 C3 C4 . 120.4(4)
C2 C3 H3 . 119.8
C4 C3 H3 . 119.8
C3 C4 H4 . 120.4
C5 C4 C3 . 119.1(4)
C5 C4 H4 . 120.4
C4 C5 Br1 . 119.1(3)
C4 C5 C6 . 121.6(4)
C6 C5 Br1 . 119.3(3)
C5 C6 C7 . 119.3(4)
C5 C6 H6 . 120.3
C7 C6 H6 . 120.3
C2 C7 H7 . 120.0
C6 C7 C2 . 120.1(4)
C6 C7 H7 . 120.0
O3 C8 C9 . 116.0(3)
O4 C8 O3 . 125.3(4)
O4 C8 C9 . 118.7(3)
C10 C9 C8 . 120.6(3)
C14 C9 C8 . 120.8(3)
C14 C9 C10 . 118.5(4)
C9 C10 H10 . 119.3
C11 C10 C9 . 121.4(4)
C11 C10 H10 . 119.3
C10 C11 H11 . 120.9
C12 C11 C10 . 118.2(4)
C12 C11 H11 . 120.9
C11 C12 Br2 . 118.6(4)
C13 C12 Br2 . 119.1(4)
C13 C12 C11 . 122.3(4)
C12 C13 C14 . 119.0(4)
C12 C13 H13 . 120.5
C14 C13 H13 . 120.5
C9 C14 C13 . 120.5(4)
C9 C14 H14 . 119.7
C13 C14 H14 . 119.7
N1 C15 C16 . 124.2(3)
N1 C15 H15 . 117.9
C16 C15 H15 . 117.9
C15 C16 C20 2_566 117.2(3)
C17 C16 C15 . 117.5(3)
C17 C16 C20 2_566 125.2(3)
C16 C17 C18 . 118.8(3)
C16 C17 H17 . 120.6
C18 C17 H17 . 120.6
C17 C18 H18 . 120.1
C19 C18 C17 . 119.9(3)
C19 C18 H18 . 120.1
N1 C19 C18 . 122.2(3)
N1 C19 H19 . 118.9
C18 C19 H19 . 118.9
O5 C20 N2 . 123.2(3)
O5 C20 C16 2_566 118.5(3)
N2 C20 C16 2_566 118.3(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . 2.316(2) yes
Mn1 O2 . 2.237(2) yes
Mn1 O3 . 2.025(3) yes
Mn1 C1 . 2.619(3) ?
Br1 C5 . 1.891(4) ?
Br2 C12 . 1.901(4) ?
O1 C1 . 1.260(4) ?
O2 C1 . 1.265(4) ?
O3 C8 . 1.257(4) ?
O4 C8 . 1.235(4) ?
Mn1 O5 . 2.217(2) yes
O5 C20 . 1.239(4) ?
Mn1 O6 . 2.170(2) yes
O6 H6A . 0.845(19) ?
O6 H6B . 0.847(19) ?
Mn1 N1 . 2.272(3) yes
N1 C15 . 1.334(4) ?
N1 C19 . 1.335(4) ?
N2 H2A . 0.853(19) ?
N2 H2B . 0.857(19) ?
C1 C2 . 1.490(5) ?
C2 C3 . 1.386(5) ?
C2 C7 . 1.388(5) ?
C3 C4 . 1.388(5) ?
C3 H3 . 0.9300 ?
C4 H4 . 0.9300 ?
C5 C4 . 1.364(6) ?
C6 C5 . 1.377(6) ?
C6 H6 . 0.9300 ?
C7 C6 . 1.384(6) ?
C7 H7 . 0.9300 ?
C9 C8 . 1.497(5) ?
C9 C10 . 1.389(5) ?
C9 C14 . 1.384(5) ?
C10 C11 . 1.380(6) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C13 . 1.362(7) ?
C12 C11 . 1.373(7) ?
C13 H13 . 0.9300 ?
C14 C13 . 1.392(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.389(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.378(4) ?
C16 C20 2_566 1.503(4) ?
C17 H17 . 0.9300 ?
C18 C17 . 1.380(5) ?
C18 H18 . 0.9300 ?
C19 C18 . 1.379(5) ?
C19 H19 . 0.9300 ?
C20 N2 . 1.314(4) ?
C20 C16 2_566 1.503(4) ?
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
_geom_hbond_publ_flag
N2 H2A O2 1_455 0.85(3) 2.02(3) 2.856(4) 168(5) yes
O6 H6A O1 2_556 0.84(5) 1.96(6) 2.771(4) 162(5) yes
O6 H6B O4 2_556 0.84(4) 1.83(4) 2.670(4) 175(4) yes
C15 H15 O5 . 0.93 2.40 3.032(4) 125 ?
C17 H17 O2 2_666 0.93 2.27 3.125(5) 152 yes
C19 H19 O6 . 0.93 2.53 3.129(5) 123 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 Mn1 O1 C1 . . 1.32(17)
O3 Mn1 O1 C1 . . 178.1(2)
O3 Mn1 O2 C1 . . -10.6(4)
O5 Mn1 O1 C1 . . 89.11(19)
O6 Mn1 O1 C1 . . -83.88(19)
N1 Mn1 O1 C1 . . 4.8(3)
O1 Mn1 O2 C1 . . -1.31(17)
O5 Mn1 O2 C1 . . -92.11(18)
O6 Mn1 O2 C1 . . 92.42(18)
N1 Mn1 O2 C1 . . -179.79(18)
O1 Mn1 O3 C8 . . 56.2(7)
O2 Mn1 O3 C8 . . 64.3(8)
O5 Mn1 O3 C8 . . 145.5(7)
O6 Mn1 O3 C8 . . -37.0(7)
N1 Mn1 O3 C8 . . -126.8(6)
C1 Mn1 O3 C8 . . 57.4(7)
O1 Mn1 C1 O2 . . 177.7(3)
O2 Mn1 C1 O1 . . -177.7(3)
O3 Mn1 C1 O1 . . -2.5(3)
O3 Mn1 C1 O2 . . 175.22(19)
O5 Mn1 C1 O1 . . -90.56(18)
O5 Mn1 C1 O2 . . 87.14(18)
O6 Mn1 C1 O1 . . 96.03(19)
O6 Mn1 C1 O2 . . -86.28(18)
N1 Mn1 C1 O1 . . -177.43(17)
N1 Mn1 C1 O2 . . 0.3(2)
Mn1 O1 C1 O2 . . -2.3(3)
Mn1 O1 C1 C2 . . 178.2(3)
Mn1 O2 C1 O1 . . 2.4(3)
Mn1 O2 C1 C2 . . -178.1(2)
Mn1 O3 C8 O4 . . -37.6(9)
Mn1 O3 C8 C9 . . 142.0(5)
C20 O5 Mn1 O1 . . 55.0(3)
C20 O5 Mn1 O2 . . 112.6(3)
C20 O5 Mn1 O3 . . -47.9(3)
C20 O5 Mn1 N1 . . -150.8(3)
C20 O5 Mn1 C1 . . 83.8(3)
Mn1 O5 C20 N2 . . -15.3(5)
Mn1 O5 C20 C16 . 2_566 164.6(2)
C15 N1 Mn1 O1 . . 92.4(3)
C15 N1 Mn1 O2 . . 95.3(3)
C15 N1 Mn1 O3 . . -80.9(3)
C15 N1 Mn1 O5 . . 7.7(3)
C15 N1 Mn1 O6 . . -178.2(3)
C15 N1 Mn1 C1 . . 95.2(3)
C19 N1 Mn1 O1 . . -78.8(4)
C19 N1 Mn1 O2 . . -75.9(3)
C19 N1 Mn1 O3 . . 107.9(3)
C19 N1 Mn1 O5 . . -163.5(3)
C19 N1 Mn1 O6 . . 10.6(3)
C19 N1 Mn1 C1 . . -76.0(3)
Mn1 N1 C15 C16 . . -168.9(3)
C19 N1 C15 C16 . . 2.8(5)
Mn1 N1 C19 C18 . . 169.8(3)
C15 N1 C19 C18 . . -1.5(6)
O1 C1 C2 C3 . . -10.1(5)
O2 C1 C2 C3 . . 170.3(3)
O1 C1 C2 C7 . . 168.6(3)
O2 C1 C2 C7 . . -10.9(5)
C1 C2 C3 C4 . . 178.2(3)
C7 C2 C3 C4 . . -0.6(5)
C1 C2 C7 C6 . . -177.6(3)
C3 C2 C7 C6 . . 1.2(5)
C2 C3 C4 C5 . . -1.0(6)
Br1 C5 C4 C3 . . -177.0(3)
C6 C5 C4 C3 . . 2.0(6)
C7 C6 C5 Br1 . . 177.6(3)
C7 C6 C5 C4 . . -1.5(6)
C2 C7 C6 C5 . . -0.2(6)
C10 C9 C8 O3 . . -9.3(5)
C10 C9 C8 O4 . . 170.2(3)
C14 C9 C8 O3 . . 173.9(4)
C14 C9 C8 O4 . . -6.5(5)
C8 C9 C10 C11 . . -177.4(4)
C14 C9 C10 C11 . . -0.6(6)
C8 C9 C14 C13 . . 176.7(4)
C10 C9 C14 C13 . . -0.2(6)
C9 C10 C11 C12 . . 1.1(6)
Br2 C12 C11 C10 . . -180.0(3)
C13 C12 C11 C10 . . -0.9(7)
Br2 C12 C13 C14 . . 179.2(3)
C11 C12 C13 C14 . . 0.2(7)
C9 C14 C13 C12 . . 0.3(6)
N1 C15 C16 C17 . . -2.1(5)
N1 C15 C16 C20 . 2_566 175.6(3)
C15 C16 C17 C18 . . 0.2(5)
C20 C16 C17 C18 2_566 . -177.4(3)
C19 C18 C17 C16 . . 1.0(6)
N1 C19 C18 C17 . . -0.3(6)
