#------------------------------------------------------------------------------
#$Date: 2017-09-06 08:46:29 +0300 (Wed, 06 Sep 2017) $
#$Revision: 200203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/23/2242301.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_2242301
loop_
_publ_author_name
'Rosin, Robert'
'Seichter, Wilhelm'
'Mazik, Monika'
_publ_section_title
;
 Crystal structures of the dioxane hemisolvates of
 N-(7-bromomethyl-1,8-naphthyridin-2-yl)acetamide and
 bis[N-(7-dibromomethyl-1,8-naphthyridin-2-yl)acetamide]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1409
_journal_page_last               1413
_journal_paper_doi               10.1107/S2056989017012208
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '2C11 H9 Br2 N3 O, 0.5C4 H8 O2'
_chemical_formula_moiety         '2(C11 H9 Br2 N3 O), 0.5(C4 H8 O2)'
_chemical_formula_sum            'C24 H22 Br4 N6 O3'
_chemical_formula_weight         762.11
_chemical_name_systematic
;
Bis[N-(7-dibromomethyl-1,8-naphthyridin-2-yl)acetamide] dioxane
hemisolvate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                88.777(3)
_cell_angle_beta                 81.057(2)
_cell_angle_gamma                64.928(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4065(5)
_cell_length_b                   9.5271(5)
_cell_length_c                   16.6464(10)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.36
_cell_volume                     1333.15(13)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32569
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.896
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    6.077
_exptl_absorpt_correction_T_max  0.6111
_exptl_absorpt_correction_T_min  0.1948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.795
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0294
_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)+(0.0205P)²+4.6947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                5247
_reflns_number_total             5659
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            su5386sup1.cif
_cod_data_source_block           II
_cod_database_code               2242301
_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   0.195
_shelx_estimated_absorpt_t_max   0.611
_shelxl_version_number           .2013
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.65226(4) -0.27545(4) 0.46303(2) 0.02418(9) Uani d 1 A 1
Br Br2 0.50091(4) -0.43628(4) 0.36111(2) 0.01949(8) Uani d 1 A 1
O O1 -0.1936(3) 0.5684(2) 0.70075(14) 0.0193(5) Uani d 1 A 1
N N1 0.2448(3) -0.0854(3) 0.52469(15) 0.0117(5) Uani d 1 A 1
N N2 0.0579(3) 0.1182(3) 0.60845(15) 0.0122(5) Uani d 1 A 1
N N3 -0.1214(3) 0.3074(3) 0.70039(16) 0.0136(5) Uani d 1 A 1
H H3 -0.125(5) 0.230(3) 0.730(2) 0.032(12) Uiso d 1 B 1
C C1 0.3284(3) -0.1392(3) 0.45189(18) 0.0125(6) Uani d 1 A 1
C C2 0.3087(4) -0.0548(4) 0.38070(18) 0.0149(6) Uani d 1 A 1
H H2 0.3725 -0.1004 0.3299 0.018 Uiso calc 1 A 1
C C3 0.1948(4) 0.0948(4) 0.38720(19) 0.0155(6) Uani d 1 A 1
H H3AA 0.1775 0.1550 0.3404 0.019 Uiso calc 1 A 1
C C4 0.1032(4) 0.1593(3) 0.46373(18) 0.0133(6) Uani d 1 A 1
C C5 -0.0132(4) 0.3143(3) 0.4786(2) 0.0157(6) Uani d 1 A 1
H H5 -0.0388 0.3810 0.4346 0.019 Uiso calc 1 A 1
C C6 -0.0883(4) 0.3676(3) 0.55553(19) 0.0142(6) Uani d 1 A 1
H H6 -0.1660 0.4717 0.5662 0.017 Uiso calc 1 A 1
C C7 -0.0479(3) 0.2642(3) 0.61988(18) 0.0127(6) Uani d 1 A 1
C C8 0.1333(3) 0.0649(3) 0.53149(18) 0.0113(5) Uani d 1 A 1
C C9 0.4604(4) -0.2989(3) 0.45387(18) 0.0139(6) Uani d 1 A 1
H H9 0.4325 -0.3480 0.5039 0.017 Uiso calc 1 A 1
C C10 -0.1954(4) 0.4554(3) 0.73566(19) 0.0146(6) Uani d 1 A 1
C C11 -0.2752(4) 0.4634(4) 0.8217(2) 0.0192(6) Uani d 1 A 1
H H11A -0.1986 0.4466 0.8588 0.029 Uiso calc 1 A 1
H H11B -0.3147 0.3831 0.8283 0.029 Uiso calc 1 A 1
H H11C -0.3644 0.5658 0.8345 0.029 Uiso calc 1 A 1
Br Br1A 0.80621(4) -0.30529(4) 0.21420(2) 0.02498(9) Uani d 1 C 1
Br Br2A 0.76639(5) -0.42214(4) 0.04563(2) 0.03087(10) Uani d 1 C 1
O O1A -0.3475(3) 0.3086(3) 0.21196(14) 0.0213(5) Uani d 1 C 1
N N1A 0.3820(3) -0.1632(3) 0.17991(15) 0.0114(5) Uani d 1 C 1
N N2A 0.1123(3) -0.0240(3) 0.21618(14) 0.0108(5) Uani d 1 C 1
N N3A -0.1546(3) 0.1001(3) 0.26087(16) 0.0131(5) Uani d 1 C 1
H H3A -0.139(4) 0.027(3) 0.2972(17) 0.018(9) Uiso d 1 D 1
C C1A 0.5218(3) -0.1707(3) 0.14603(17) 0.0121(6) Uani d 1 C 1
C C2A 0.5460(4) -0.0467(4) 0.10905(19) 0.0168(6) Uani d 1 C 1
H H2A 0.6490 -0.0594 0.0843 0.020 Uiso calc 1 C 1
C C3A 0.4166(4) 0.0928(4) 0.10975(19) 0.0163(6) Uani d 1 C 1
H H3AB 0.4288 0.1791 0.0856 0.020 Uiso calc 1 C 1
C C4A 0.2652(4) 0.1076(3) 0.14659(18) 0.0123(6) Uani d 1 C 1
C C5A 0.1237(4) 0.2459(3) 0.15230(19) 0.0152(6) Uani d 1 C 1
H H5A 0.1267 0.3378 0.1306 0.018 Uiso calc 1 C 1
C C6A -0.0172(4) 0.2474(3) 0.18892(19) 0.0142(6) Uani d 1 C 1
H H6A -0.1130 0.3399 0.1933 0.017 Uiso calc 1 C 1
C C7A -0.0175(3) 0.1079(3) 0.22022(17) 0.0121(6) Uani d 1 C 1
C C8A 0.2525(3) -0.0247(3) 0.18011(17) 0.0100(5) Uani d 1 C 1
C C9A 0.6575(4) -0.3261(3) 0.15233(18) 0.0149(6) Uani d 1 C 1
H H9A 0.6132 -0.3952 0.1817 0.018 Uiso calc 1 C 1
C C10A -0.3099(4) 0.1975(3) 0.25486(18) 0.0137(6) Uani d 1 C 1
C C11A -0.4289(4) 0.1510(4) 0.30498(19) 0.0166(6) Uani d 1 C 1
H H11D -0.5366 0.2314 0.3038 0.025 Uiso calc 1 C 1
H H11E -0.4088 0.1389 0.3613 0.025 Uiso calc 1 C 1
H H11F -0.4190 0.0524 0.2825 0.025 Uiso calc 1 C 1
O O1B 0.1348(3) 0.0280(3) 1.00203(17) 0.0237(7) Uani d 0.890(5) E 1
C C1B 0.0015(15) 0.1333(9) 0.9682(7) 0.0242(16) Uani d 0.890(5) E 1
H H1B1 0.0192 0.1083 0.9090 0.029 Uiso calc 0.890(5) E 1
H H1B2 -0.0083 0.2401 0.9755 0.029 Uiso calc 0.890(5) E 1
C C2B 0.150(2) -0.1267(10) 0.9930(6) 0.0223(10) Uani d 0.890(5) E 1
H H2B1 0.2389 -0.1990 1.0191 0.027 Uiso calc 0.890(5) E 1
H H2B2 0.1721 -0.1587 0.9345 0.027 Uiso calc 0.890(5) E 1
O O1BA 0.099(3) -0.003(3) 0.9249(13) 0.0237(7) Uani d 0.110(5) E 2
C C1BA -0.008(13) 0.147(8) 0.960(7) 0.0242(16) Uani d 0.110(5) E 2
H H1B3 -0.0491 0.2215 0.9175 0.029 Uiso calc 0.110(5) E 2
H H1B4 0.0424 0.1879 0.9953 0.029 Uiso calc 0.110(5) E 2
C C2BA 0.146(18) -0.107(10) 0.988(5) 0.0223(10) Uani d 0.110(5) E 2
H H2B3 0.1887 -0.0616 1.0262 0.027 Uiso calc 0.110(5) E 2
H H2B4 0.2343 -0.2048 0.9640 0.027 Uiso calc 0.110(5) E 2
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1 N1 C8 . . 117.0(3)
C7 N2 C8 . . 118.1(3)
C10 N3 C7 . . 126.9(3)
C10 N3 H3 . . 118(3)
C7 N3 H3 . . 115(3)
N1 C1 C2 . . 125.1(3)
N1 C1 C9 . . 112.1(3)
C2 C1 C9 . . 122.5(3)
C3 C2 C1 . . 117.9(3)
C3 C2 H2 . . 121.1
C1 C2 H2 . . 121.1
C2 C3 C4 . . 119.6(3)
C2 C3 H3AA . . 120.2
C4 C3 H3AA . . 120.2
C3 C4 C5 . . 124.7(3)
C3 C4 C8 . . 118.0(3)
C5 C4 C8 . . 117.2(3)
C6 C5 C4 . . 120.0(3)
C6 C5 H5 . . 120.0
C4 C5 H5 . . 120.0
C5 C6 C7 . . 118.5(3)
C5 C6 H6 . . 120.7
C7 C6 H6 . . 120.7
N2 C7 N3 . . 114.0(3)
N2 C7 C6 . . 123.3(3)
N3 C7 C6 . . 122.6(3)
N2 C8 N1 . . 114.9(3)
N2 C8 C4 . . 122.7(3)
N1 C8 C4 . . 122.3(3)
C1 C9 Br2 . . 115.1(2)
C1 C9 Br1 . . 107.8(2)
Br2 C9 Br1 . . 109.38(15)
C1 C9 H9 . . 108.1
Br2 C9 H9 . . 108.1
Br1 C9 H9 . . 108.1
O1 C10 N3 . . 123.2(3)
O1 C10 C11 . . 123.3(3)
N3 C10 C11 . . 113.5(3)
C10 C11 H11A . . 109.5
C10 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C10 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
C1A N1A C8A . . 117.6(3)
C7A N2A C8A . . 117.9(3)
C10A N3A C7A . . 127.5(3)
C10A N3A H3A . . 117(2)
C7A N3A H3A . . 115(2)
N1A C1A C2A . . 124.6(3)
N1A C1A C9A . . 113.4(3)
C2A C1A C9A . . 122.1(3)
C3A C2A C1A . . 118.0(3)
C3A C2A H2A . . 121.0
C1A C2A H2A . . 121.0
C2A C3A C4A . . 119.6(3)
C2A C3A H3AB . . 120.2
C4A C3A H3AB . . 120.2
C3A C4A C8A . . 118.1(3)
C3A C4A C5A . . 124.7(3)
C8A C4A C5A . . 117.1(3)
C6A C5A C4A . . 120.0(3)
C6A C5A H5A . . 120.0
C4A C5A H5A . . 120.0
C5A C6A C7A . . 118.5(3)
C5A C6A H6A . . 120.7
C7A C6A H6A . . 120.7
N2A C7A N3A . . 114.2(3)
N2A C7A C6A . . 123.4(3)
N3A C7A C6A . . 122.4(3)
N2A C8A N1A . . 114.9(3)
N2A C8A C4A . . 123.1(3)
N1A C8A C4A . . 122.0(3)
C1A C9A Br1A . . 110.6(2)
C1A C9A Br2A . . 111.2(2)
Br1A C9A Br2A . . 110.01(15)
C1A C9A H9A . . 108.3
Br1A C9A H9A . . 108.3
Br2A C9A H9A . . 108.3
O1A C10A N3A . . 123.5(3)
O1A C10A C11A . . 123.1(3)
N3A C10A C11A . . 113.4(3)
C10A C11A H11D . . 109.5
C10A C11A H11E . . 109.5
H11D C11A H11E . . 109.5
C10A C11A H11F . . 109.5
H11D C11A H11F . . 109.5
H11E C11A H11F . . 109.5
C1B O1B C2B . . 110.0(8)
O1B C1B C2B . 2_557 112.0(10)
O1B C1B H1B1 . . 109.2
C2B C1B H1B1 2_557 . 109.2
O1B C1B H1B2 . . 109.2
C2B C1B H1B2 2_557 . 109.2
H1B1 C1B H1B2 . . 107.9
O1B C2B C1B . 2_557 109.4(10)
O1B C2B H2B1 . . 109.8
C1B C2B H2B1 2_557 . 109.8
O1B C2B H2B2 . . 109.8
C1B C2B H2B2 2_557 . 109.8
H2B1 C2B H2B2 . . 108.2
C1BA O1BA C2BA . . 109(8)
O1BA C1BA C2BA . 2_557 100(9)
O1BA C1BA H1B3 . . 111.8
C2BA C1BA H1B3 2_557 . 111.8
O1BA C1BA H1B4 . . 111.8
C2BA C1BA H1B4 2_557 . 111.8
H1B3 C1BA H1B4 . . 109.5
O1BA C2BA C1BA . 2_557 116(9)
O1BA C2BA H2B3 . . 108.4
C1BA C2BA H2B3 2_557 . 108.4
O1BA C2BA H2B4 . . 108.3
C1BA C2BA H2B4 2_557 . 108.3
H2B3 C2BA H2B4 . . 107.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Br1 C9 . 1.939(3)
Br2 C9 . 1.929(3)
O1 C10 . 1.218(4)
N1 C1 . 1.318(4)
N1 C8 . 1.364(4)
N2 C7 . 1.320(4)
N2 C8 . 1.357(4)
N3 C10 . 1.376(4)
N3 C7 . 1.392(4)
N3 H3 . 0.890(10)
C1 C2 . 1.410(4)
C1 C9 . 1.506(4)
C2 C3 . 1.366(4)
C2 H2 . 0.9500
C3 C4 . 1.409(4)
C3 H3AA . 0.9500
C4 C5 . 1.415(4)
C4 C8 . 1.415(4)
C5 C6 . 1.357(5)
C5 H5 . 0.9500
C6 C7 . 1.423(4)
C6 H6 . 0.9500
C9 H9 . 1.0000
C10 C11 . 1.498(5)
C11 H11A . 0.9800
C11 H11B . 0.9800
C11 H11C . 0.9800
Br1A C9A . 1.936(3)
Br2A C9A . 1.937(3)
O1A C10A . 1.218(4)
N1A C1A . 1.321(4)
N1A C8A . 1.364(4)
N2A C7A . 1.324(4)
N2A C8A . 1.359(4)
N3A C10A . 1.377(4)
N3A C7A . 1.391(4)
N3A H3A . 0.892(10)
C1A C2A . 1.407(4)
C1A C9A . 1.505(4)
C2A C3A . 1.368(4)
C2A H2A . 0.9500
C3A C4A . 1.410(4)
C3A H3AB . 0.9500
C4A C8A . 1.411(4)
C4A C5A . 1.413(4)
C5A C6A . 1.364(4)
C5A H5A . 0.9500
C6A C7A . 1.418(4)
C6A H6A . 0.9500
C9A H9A . 1.0000
C10A C11A . 1.504(4)
C11A H11D . 0.9800
C11A H11E . 0.9800
C11A H11F . 0.9800
O1B C1B . 1.423(8)
O1B C2B . 1.430(8)
C1B C2B 2_557 1.49(2)
C1B H1B1 . 0.9900
C1B H1B2 . 0.9900
C2B C1B 2_557 1.49(2)
C2B H2B1 . 0.9900
C2B H2B2 . 0.9900
O1BA C1BA . 1.419(10)
O1BA C2BA . 1.420(10)
C1BA C2BA 2_557 1.6(2)
C1BA H1B3 . 0.9900
C1BA H1B4 . 0.9900
C2BA C1BA 2_557 1.6(2)
C2BA H2B3 . 0.9900
C2BA H2B4 . 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
C6 H6 O1 . 0.95 2.37 2.886(4) 113
C6A H6A O1A . 0.95 2.32 2.871(5) 116
N3 H3 N2A 2_556 0.89(3) 2.10(3) 2.985(4) 171(4)
N3A H3A N2 2_556 0.89(3) 2.09(3) 2.950(4) 163(3)
C2 H2 N1A . 0.95 2.56 3.397(4) 147
C2A H2A O1B 2_656 0.95 2.42 3.344(5) 163
C11 H11B N1A 2_556 0.98 2.44 3.411(5) 169
C11A H11D O1 2_466 0.98 2.46 3.437(5) 179
C11A H11E N1 2_556 0.98 2.54 3.459(4) 156
C3 H3AA Cg4 1_555 0.95 2.82 3.548(3) 134
C2BA H2B3 Cg4 1_556 0.99 2.96 3.82(9) 145
C9 Br1 Cg1 2_656 1.939(3) 3.6195(14) 5.270(4) 141.03(8)
C9 Br1 Cg2 2_656 1.939(3) 3.3171(15) 5.247(4) 172.98(9)
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_4
_geom_torsion
C8 N1 C1 C2 . -1.6(4)
C8 N1 C1 C9 . 173.1(2)
N1 C1 C2 C3 . 0.4(5)
C9 C1 C2 C3 . -173.8(3)
C1 C2 C3 C4 . 0.5(4)
C2 C3 C4 C5 . 177.3(3)
C2 C3 C4 C8 . -0.1(4)
C3 C4 C5 C6 . -176.0(3)
C8 C4 C5 C6 . 1.4(4)
C4 C5 C6 C7 . -0.5(4)
C8 N2 C7 N3 . 178.7(3)
C8 N2 C7 C6 . 0.9(4)
C10 N3 C7 N2 . 157.9(3)
C10 N3 C7 C6 . -24.3(5)
C5 C6 C7 N2 . -0.8(5)
C5 C6 C7 N3 . -178.3(3)
C7 N2 C8 N1 . 177.8(3)
C7 N2 C8 C4 . 0.1(4)
C1 N1 C8 N2 . -175.7(3)
C1 N1 C8 C4 . 2.0(4)
C3 C4 C8 N2 . 176.4(3)
C5 C4 C8 N2 . -1.2(4)
C3 C4 C8 N1 . -1.2(4)
C5 C4 C8 N1 . -178.8(3)
N1 C1 C9 Br2 . 143.1(2)
C2 C1 C9 Br2 . -42.1(4)
N1 C1 C9 Br1 . -94.6(3)
C2 C1 C9 Br1 . 80.3(3)
C7 N3 C10 O1 . -6.4(5)
C7 N3 C10 C11 . 174.9(3)
C8A N1A C1A C2A . -1.1(4)
C8A N1A C1A C9A . 177.4(2)
N1A C1A C2A C3A . 1.6(5)
C9A C1A C2A C3A . -176.7(3)
C1A C2A C3A C4A . -0.3(5)
C2A C3A C4A C8A . -1.4(4)
C2A C3A C4A C5A . 178.9(3)
C3A C4A C5A C6A . 179.6(3)
C8A C4A C5A C6A . -0.1(4)
C4A C5A C6A C7A . -0.3(4)
C8A N2A C7A N3A . -177.6(2)
C8A N2A C7A C6A . 0.0(4)
C10A N3A C7A N2A . -159.0(3)
C10A N3A C7A C6A . 23.4(5)
C5A C6A C7A N2A . 0.4(5)
C5A C6A C7A N3A . 177.8(3)
C7A N2A C8A N1A . 178.3(2)
C7A N2A C8A C4A . -0.5(4)
C1A N1A C8A N2A . -179.7(3)
C1A N1A C8A C4A . -0.8(4)
C3A C4A C8A N2A . -179.2(3)
C5A C4A C8A N2A . 0.5(4)
C3A C4A C8A N1A . 2.0(4)
C5A C4A C8A N1A . -178.2(3)
N1A C1A C9A Br1A . -118.3(2)
C2A C1A C9A Br1A . 60.3(3)
N1A C1A C9A Br2A . 119.2(2)
C2A C1A C9A Br2A . -62.3(3)
C7A N3A C10A O1A . -1.1(5)
C7A N3A C10A C11A . 177.5(3)
C2B O1B C1B C2B 2_557 58.1(11)
C1B O1B C2B C1B 2_557 -56.6(11)
C2BA O1BA C1BA C2BA 2_557 -58(10)
C1BA O1BA C2BA C1BA 2_557 68(11)

_cod_database_fobs_code 2242301
