#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:02:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180527 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/96/7219684.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_7219684
loop_
_publ_author_name
'Colaço, Melwin'
'Dubois, Jean'
'Wouters, Johan'
_publ_section_title
;
 Mechanochemical synthesis of phthalimides with crystal structures of
 intermediates and products
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2523
_journal_paper_doi               10.1039/C5CE00038F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C14 H6 Br2 N2 O4'
_chemical_formula_sum            'C14 H6 Br2 N2 O4'
_chemical_formula_weight         426.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-28 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.692(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8231(9)
_cell_length_b                   7.7177(6)
_cell_length_c                   25.714(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7210
_cell_measurement_theta_min      3.8460
_cell_volume                     2915.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    dirdif
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3712
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    5.580
_exptl_absorpt_correction_T_max  0.6638
_exptl_absorpt_correction_T_min  0.1346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plaquet
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     630
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                1465
_reflns_number_total             2563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00038f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7219679--7219687.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7219684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.9718(6) 0.3135(9) 0.2676(5) 0.0853(13) Uani 0.50 1 d PDU A 1
Br2A Br 0.7513(5) 0.0479(6) 0.0879(3) 0.0788(9) Uani 0.50 1 d PDU A 1
C10A C 0.8515(18) 0.180(4) 0.1817(5) 0.045(6) Uani 0.50 1 d PDU A 1
C11A C 0.7792(13) 0.076(3) 0.1599(5) 0.044(5) Uani 0.50 1 d PDU A 1
C12A C 0.7325(18) -0.022(4) 0.1936(7) 0.059(6) Uani 0.50 1 d PDU A 1
H12A H 0.6855 -0.0945 0.1793 0.071 Uiso 0.50 1 calc PR A 1
C13A C 0.753(2) -0.014(4) 0.2460(7) 0.057(6) Uani 0.50 1 d PDU A 1
H13A H 0.7208 -0.0787 0.2676 0.068 Uiso 0.50 1 calc PR A 1
C14A C 0.8223(16) 0.089(4) 0.2671(7) 0.055(6) Uani 0.50 1 d PDU A 1
H14A H 0.8377 0.0927 0.3033 0.066 Uiso 0.50 1 calc PR A 1
C15A C 0.8704(10) 0.189(2) 0.2358(6) 0.044(3) Uani 0.50 1 d PDU A 1
O1A O 1.0106(12) 0.0531(15) 0.1284(7) 0.060(3) Uani 0.50 1 d PDU A 1
O2A O 0.8320(12) 0.522(3) 0.1481(11) 0.084(6) Uani 0.50 1 d PDU A 1
N1A N 0.8972(15) 0.288(3) 0.1488(9) 0.048(5) Uani 0.50 1 d PDU A 1
C1A C 0.9803(16) 0.194(2) 0.1254(10) 0.045(5) Uani 0.50 1 d PDU A 1
C2A C 1.0208(14) 0.3440(19) 0.0988(10) 0.043(4) Uani 0.50 1 d PDU A 1
C3A C 1.0940(8) 0.3521(16) 0.0711(7) 0.057(4) Uani 0.50 1 d PDU A 1
H3A H 1.1307 0.2562 0.0676 0.068 Uiso 0.50 1 calc PR A 1
C4A C 1.1099(8) 0.5090(18) 0.0487(6) 0.051(3) Uani 0.50 1 d PDU A 1
C5A C 1.0560(11) 0.6551(17) 0.0545(8) 0.057(6) Uani 0.50 1 d PDU A 1
H5A H 1.0700 0.7599 0.0396 0.068 Uiso 0.50 1 calc PR A 1
C6A C 0.9834(9) 0.6453(17) 0.0817(7) 0.064(4) Uani 0.50 1 d PDU A 1
H6A H 0.9472 0.7412 0.0862 0.077 Uiso 0.50 1 calc PR A 1
C7A C 0.9665(10) 0.486(2) 0.1022(9) 0.046(5) Uani 0.50 1 d PDU A 1
C8A C 0.8947(13) 0.444(3) 0.1351(12) 0.054(5) Uani 0.50 1 d PDU A 1
N2A N 1.1857(6) 0.5186(14) 0.0168(4) 0.075(3) Uani 0.50 1 d PDU . 1
O3A O 1.1959(6) 0.6517(13) -0.0047(4) 0.116(3) Uani 0.50 1 d PDU . 1
O4A O 1.2296(6) 0.3883(14) 0.0132(4) 0.103(3) Uani 0.50 1 d PDU . 1
Br1B Br 0.9819(7) 0.3152(9) 0.2611(5) 0.103(3) Uani 0.50 1 d PDU B 2
Br2B Br 0.7683(6) 0.0402(9) 0.0844(3) 0.117(3) Uani 0.50 1 d PDU B 2
C10B C 0.8660(18) 0.157(4) 0.1791(5) 0.045(6) Uani 0.50 1 d PDU B 2
C11B C 0.7979(13) 0.045(3) 0.1569(5) 0.047(5) Uani 0.50 1 d PDU B 2
C12B C 0.7491(18) -0.046(4) 0.1907(7) 0.067(7) Uani 0.50 1 d PDU B 2
H12B H 0.7012 -0.1178 0.1772 0.080 Uiso 0.50 1 calc PR B 2
C13B C 0.771(2) -0.030(5) 0.2430(8) 0.064(7) Uani 0.50 1 d PDU B 2
H13B H 0.7368 -0.0898 0.2649 0.076 Uiso 0.50 1 calc PR B 2
C14B C 0.8412(16) 0.069(4) 0.2648(7) 0.059(6) Uani 0.50 1 d PDU B 2
H14B H 0.8557 0.0742 0.3011 0.071 Uiso 0.50 1 calc PR B 2
C15B C 0.8909(10) 0.161(2) 0.2329(6) 0.044(3) Uani 0.50 1 d PDU B 2
O1B O 0.7975(9) 0.506(3) 0.1388(11) 0.077(5) Uani 0.50 1 d PDU B 2
O2B O 1.0293(12) 0.1164(19) 0.1417(8) 0.086(5) Uani 0.50 1 d PDU B 2
N1B N 0.9138(14) 0.258(3) 0.1456(9) 0.043(5) Uani 0.50 1 d PDU B 2
C1B C 0.8661(12) 0.441(4) 0.1304(10) 0.047(5) Uani 0.50 1 d PDU B 2
C2B C 0.9363(9) 0.523(3) 0.1001(9) 0.047(4) Uani 0.50 1 d PDU B 2
C3B C 0.9377(8) 0.6771(17) 0.0742(6) 0.060(4) Uani 0.50 1 d PDU B 2
H3B H 0.8899 0.7556 0.0733 0.072 Uiso 0.50 1 calc PR B 2
C4B C 1.0126(9) 0.7117(17) 0.0497(7) 0.063(4) Uani 0.50 1 d PDU B 2
C5B C 1.0848(9) 0.5957(18) 0.0510(7) 0.048(5) Uani 0.50 1 d PDU B 2
H5B H 1.1349 0.6247 0.0346 0.058 Uiso 0.50 1 calc PR B 2
C6B C 1.0831(10) 0.4401(18) 0.0760(7) 0.065(4) Uani 0.50 1 d PDU B 2
H6B H 1.1311 0.3617 0.0775 0.078 Uiso 0.50 1 calc PR B 2
C7B C 1.0055(13) 0.406(2) 0.0991(10) 0.050(5) Uani 0.50 1 d PDU B 2
C8B C 0.9911(15) 0.251(2) 0.1303(12) 0.058(5) Uani 0.50 1 d PDU B 2
N2B N 1.0137(9) 0.8731(13) 0.0191(5) 0.086(3) Uani 0.50 1 d PDU . 2
O3B O 1.0781(6) 0.9110(16) -0.0012(4) 0.104(3) Uani 0.50 1 d PDU . 2
O4B O 0.9451(9) 0.9609(15) 0.0161(5) 0.122(4) Uani 0.50 1 d PDU . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
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'
Br Br -0.2900 2.4600 '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
C15A C10A C11A 118.4(9) . .
C15A C10A N1A 121.1(12) . .
C11A C10A N1A 120.1(12) . .
C10A C11A C12A 118.6(11) . .
C10A C11A Br2A 121.6(10) . .
C12A C11A Br2A 119.5(10) . .
C13A C12A C11A 121.9(13) . .
C13A C12A H12A 119.0 . .
C11A C12A H12A 119.0 . .
C12A C13A C14A 119.4(13) . .
C12A C13A H13A 120.3 . .
C14A C13A H13A 120.3 . .
C13A C14A C15A 121.2(13) . .
C13A C14A H14A 119.4 . .
C15A C14A H14A 119.4 . .
C14A C15A C10A 120.3(11) . .
C14A C15A Br1A 118.5(11) . .
C10A C15A Br1A 120.5(10) . .
C8A N1A C10A 137(2) . .
C8A N1A C1A 108.5(12) . .
C10A N1A C1A 114(2) . .
O1A C1A C2A 125(2) . .
O1A C1A N1A 133.8(18) . .
C2A C1A N1A 101.5(15) . .
C7A C2A C3A 120.5(18) . .
C7A C2A C1A 108(2) . .
C3A C2A C1A 131.3(14) . .
C4A C3A C2A 116.6(11) . .
C4A C3A H3A 121.7 . .
C2A C3A H3A 121.7 . .
C3A C4A C5A 122.2(14) . .
C3A C4A N2A 117.5(10) . .
C5A C4A N2A 120.3(13) . .
C6A C5A C4A 120.7(14) . .
C6A C5A H5A 119.6 . .
C4A C5A H5A 119.6 . .
C5A C6A C7A 116.3(12) . .
C5A C6A H6A 121.8 . .
C7A C6A H6A 121.8 . .
C6A C7A C2A 123.6(18) . .
C6A C7A C8A 126.8(15) . .
C2A C7A C8A 109.4(19) . .
O2A C8A N1A 114(2) . .
O2A C8A C7A 134(2) . .
N1A C8A C7A 112(2) . .
O3A N2A O4A 125.6(10) . .
O3A N2A C4A 117.1(10) . .
O4A N2A C4A 117.2(9) . .
O3A N2A O4A 98.0(8) . 2_755
C4A N2A O4A 144.1(8) . 2_755
N2A O3A O3A 96.7(8) . 2_755
O4A O4A N2A 116.5(8) 2_755 .
N2A O4A N2A 89.0(9) . 2_755
C15B C10B C11B 120.5(9) . .
C15B C10B N1B 120.5(12) . .
C11B C10B N1B 118.9(12) . .
C10B C11B C12B 117.6(11) . .
C10B C11B Br2B 119.1(9) . .
C12B C11B Br2B 123.0(11) . .
C13B C12B C11B 120.1(14) . .
C13B C12B H12B 119.9 . .
C11B C12B H12B 119.9 . .
C12B C13B C14B 122.5(14) . .
C12B C13B H13B 118.7 . .
C14B C13B H13B 118.7 . .
C13B C14B C15B 119.2(14) . .
C13B C14B H14B 120.4 . .
C15B C14B H14B 120.4 . .
C14B C15B C10B 119.6(11) . .
C14B C15B Br1B 120.9(11) . .
C10B C15B Br1B 118.9(10) . .
C8B N1B C10B 136(2) . .
C8B N1B C1B 110.4(12) . .
C10B N1B C1B 113(2) . .
O1B C1B C2B 126(2) . .
O1B C1B N1B 134(2) . .
C2B C1B N1B 100.4(14) . .
C3B C2B C7B 120.4(19) . .
C3B C2B C1B 131.9(14) . .
C7B C2B C1B 107.6(19) . .
C2B C3B C4B 117.2(11) . .
C2B C3B H3B 121.4 . .
C4B C3B H3B 121.4 . .
C3B C4B C5B 122.0(13) . .
C3B C4B N2B 118.5(10) . .
C5B C4B N2B 119.5(13) . .
C6B C5B C4B 121.1(14) . .
C6B C5B H5B 119.5 . .
C4B C5B H5B 119.5 . .
C5B C6B C7B 116.0(12) . .
C5B C6B H6B 122.0 . .
C7B C6B H6B 122.0 . .
C2B C7B C6B 123.2(18) . .
C2B C7B C8B 111(2) . .
C6B C7B C8B 125.3(15) . .
O2B C8B N1B 112(2) . .
O2B C8B C7B 137(2) . .
N1B C8B C7B 110.0(19) . .
O3B N2B O4B 123.4(10) . .
O3B N2B C4B 120.7(13) . .
O4B N2B C4B 115.8(11) . .
O4B N2B O4B 84.5(9) . 5_775
C4B N2B O4B 159.5(13) . 5_775
O4B O3B N2B 98.2(12) 5_775 .
O3B O4B N2B 138.0(12) 5_775 .
N2B O4B N2B 95.5(9) . 5_775
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1A C15A 1.876(10) .
Br2A C11A 1.855(11) .
C10A C15A 1.385(12) .
C10A C11A 1.394(11) .
C10A N1A 1.422(11) .
C11A C12A 1.399(12) .
C12A C13A 1.343(13) .
C12A H12A 0.9300 .
C13A C14A 1.348(13) .
C13A H13A 0.9300 .
C14A C15A 1.380(12) .
C14A H14A 0.9300 .
O1A C1A 1.18(3) .
O2A C8A 1.20(3) .
N1A C8A 1.26(3) .
N1A C1A 1.61(4) .
C1A C2A 1.51(2) .
C2A C7A 1.372(14) .
C2A C3A 1.38(2) .
C3A C4A 1.375(18) .
C3A H3A 0.9300 .
C4A C5A 1.401(16) .
C4A N2A 1.479(15) .
C5A C6A 1.363(19) .
C5A H5A 0.9300 .
C6A C7A 1.37(2) .
C6A H6A 0.9300 .
C7A C8A 1.48(3) .
N2A O3A 1.186(10) .
N2A O4A 1.208(10) .
N2A O4A 1.856(11) 2_755
O3A O3A 1.591(19) 2_755
O4A O4A 0.969(13) 2_755
O4A N2A 1.856(11) 2_755
Br1B C15B 1.872(10) .
Br2B C11B 1.856(11) .
C10B C15B 1.382(12) .
C10B C11B 1.393(11) .
C10B N1B 1.419(11) .
C11B C12B 1.394(12) .
C12B C13B 1.347(13) .
C12B H12B 0.9300 .
C13B C14B 1.349(13) .
C13B H13B 0.9300 .
C14B C15B 1.374(12) .
C14B H14B 0.9300 .
O1B C1B 1.18(3) .
O2B C8B 1.20(3) .
N1B C8B 1.26(3) .
N1B C1B 1.61(4) .
C1B C2B 1.52(2) .
C2B C3B 1.37(2) .
C2B C7B 1.369(14) .
C3B C4B 1.375(18) .
C3B H3B 0.9300 .
C4B C5B 1.392(17) .
C4B N2B 1.475(15) .
C5B C6B 1.364(18) .
C5B H5B 0.9300 .
C6B C7B 1.39(2) .
C6B H6B 0.9300 .
C7B C8B 1.47(3) .
N2B O3B 1.184(11) .
N2B O4B 1.216(12) .
N2B O4B 1.726(13) 5_775
O3B O4B 1.099(12) 5_775
O4B O3B 1.099(12) 5_775
O4B N2B 1.726(13) 5_775
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C15A C10A C11A C12A -4(4) . .
N1A C10A C11A C12A -177(3) . .
C15A C10A C11A Br2A -178(2) . .
N1A C10A C11A Br2A 10(4) . .
C10A C11A C12A C13A 2(4) . .
Br2A C11A C12A C13A 176(3) . .
C11A C12A C13A C14A -1(5) . .
C12A C13A C14A C15A 1(4) . .
C13A C14A C15A C10A -3(4) . .
C13A C14A C15A Br1A -175(2) . .
C11A C10A C15A C14A 4(4) . .
N1A C10A C15A C14A 177(3) . .
C11A C10A C15A Br1A 176(2) . .
N1A C10A C15A Br1A -12(4) . .
C15A C10A N1A C8A -75(4) . .
C11A C10A N1A C8A 98(4) . .
C15A C10A N1A C1A 99(3) . .
C11A C10A N1A C1A -88(3) . .
C8A N1A C1A O1A 178(3) . .
C10A N1A C1A O1A 2(4) . .
C8A N1A C1A C2A 2(3) . .
C10A N1A C1A C2A -173.4(17) . .
O1A C1A C2A C7A 179(2) . .
N1A C1A C2A C7A -5(2) . .
O1A C1A C2A C3A 4(4) . .
N1A C1A C2A C3A -180(2) . .
C7A C2A C3A C4A 1(3) . .
C1A C2A C3A C4A 176(2) . .
C2A C3A C4A C5A 1(3) . .
C2A C3A C4A N2A -177.4(15) . .
C3A C4A C5A C6A -2(3) . .
N2A C4A C5A C6A 176.8(13) . .
C4A C5A C6A C7A 0(3) . .
C5A C6A C7A C2A 3(3) . .
C5A C6A C7A C8A 177(2) . .
C3A C2A C7A C6A -4(4) . .
C1A C2A C7A C6A -179.7(19) . .
C3A C2A C7A C8A -179(2) . .
C1A C2A C7A C8A 6(3) . .
C10A N1A C8A O2A -10(5) . .
C1A N1A C8A O2A 176(2) . .
C10A N1A C8A C7A 175(2) . .
C1A N1A C8A C7A 1(3) . .
C6A C7A C8A O2A 7(5) . .
C2A C7A C8A O2A -178(3) . .
C6A C7A C8A N1A -179(2) . .
C2A C7A C8A N1A -4(3) . .
C3A C4A N2A O3A 176.0(13) . .
C5A C4A N2A O3A -3(2) . .
C3A C4A N2A O4A -1.2(18) . .
C5A C4A N2A O4A -179.9(16) . .
C3A C4A N2A O4A 9(2) . 2_755
C5A C4A N2A O4A -170.1(16) . 2_755
O4A N2A O3A O3A -42.0(16) . 2_755
C4A N2A O3A O3A 141.0(10) . 2_755
O4A N2A O3A O3A -46.4(10) 2_755 2_755
O3A N2A O4A O4A -9(2) . 2_755
C4A N2A O4A O4A 167.6(16) . 2_755
O3A N2A O4A N2A 14.1(12) . 2_755
C4A N2A O4A N2A -169.0(12) . 2_755
O4A N2A O4A N2A 23.4(14) 2_755 2_755
C15B C10B C11B C12B 8(4) . .
N1B C10B C11B C12B -177(3) . .
C15B C10B C11B Br2B -179(2) . .
N1B C10B C11B Br2B -3(4) . .
C10B C11B C12B C13B -3(4) . .
Br2B C11B C12B C13B -177(3) . .
C11B C12B C13B C14B -2(5) . .
C12B C13B C14B C15B 2(5) . .
C13B C14B C15B C10B 3(4) . .
C13B C14B C15B Br1B 174(2) . .
C11B C10B C15B C14B -8(4) . .
N1B C10B C15B C14B 177(3) . .
C11B C10B C15B Br1B -179(2) . .
N1B C10B C15B Br1B 5(4) . .
C15B C10B N1B C8B 72(4) . .
C11B C10B N1B C8B -103(4) . .
C15B C10B N1B C1B -95(3) . .
C11B C10B N1B C1B 89(3) . .
C8B N1B C1B O1B -176(3) . .
C10B N1B C1B O1B -5(4) . .
C8B N1B C1B C2B 4(3) . .
C10B N1B C1B C2B 174.5(17) . .
O1B C1B C2B C3B -3(4) . .
N1B C1B C2B C3B 177(2) . .
O1B C1B C2B C7B 180(3) . .
N1B C1B C2B C7B 1(2) . .
C7B C2B C3B C4B -3(3) . .
C1B C2B C3B C4B -179(2) . .
C2B C3B C4B C5B 0(3) . .
C2B C3B C4B N2B 176.7(15) . .
C3B C4B C5B C6B 1(3) . .
N2B C4B C5B C6B -175.6(14) . .
C4B C5B C6B C7B 1(3) . .
C3B C2B C7B C6B 5(4) . .
C1B C2B C7B C6B -178(2) . .
C3B C2B C7B C8B 179(2) . .
C1B C2B C7B C8B -4(3) . .
C5B C6B C7B C2B -4(3) . .
C5B C6B C7B C8B -177(2) . .
C10B N1B C8B O2B 11(5) . .
C1B N1B C8B O2B 179(2) . .
C10B N1B C8B C7B -174(2) . .
C1B N1B C8B C7B -6(3) . .
C2B C7B C8B O2B 180(3) . .
C6B C7B C8B O2B -7(5) . .
C2B C7B C8B N1B 7(3) . .
C6B C7B C8B N1B -180(2) . .
C3B C4B N2B O3B 177.4(13) . .
C5B C4B N2B O3B -5(2) . .
C3B C4B N2B O4B -3(2) . .
C5B C4B N2B O4B 173.9(16) . .
C3B C4B N2B O4B 169(3) . 5_775
C5B C4B N2B O4B -14(4) . 5_775
O4B N2B O3B O4B 5(2) . 5_775
C4B N2B O3B O4B -175.3(14) . 5_775
O3B N2B O4B O3B -8(3) . 5_775
C4B N2B O4B O3B 172.6(18) . 5_775
O4B N2B O4B O3B -4.6(18) 5_775 5_775
O3B N2B O4B N2B -3.4(13) . 5_775
C4B N2B O4B N2B 177.2(14) . 5_775
O4B N2B O4B N2B 0.0 5_775 5_775
