#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/57/2205798.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_2205798
loop_
_publ_author_name
'Chellamuthu Muthamizhchelvan'
'Kolandaivelu Saminathan'
'Krishnan SethuSankar'
'Jan Fraanje'
'Rene Peschar'
'Kandasamy Sivakumar'
_publ_section_title
;1-(4-Methylpiperdinemethyl)-2-(4-bromophenyl)-6-methyl-8-trifluoromethylimidazo[1,2-a][1,8]naphthyridinium
 picrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1377
_journal_page_last               o1380
_journal_paper_doi               10.1107/S160053680501144X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C25 H25 Br F3 N4 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C25 H25 Br F3 N4 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C31 H27 Br F3 N7 O7'
_chemical_formula_weight         746.51
_chemical_name_systematic
;
1-[4-methylpiperdinemethyl]-2-[4-bromophenyl]-
6-methyl-8-trifluromethylimidazo[1,2-a][1,8]naphthyridinium
picrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.6304(13)
_cell_length_b                   50.875(7)
_cell_length_c                   11.017(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      25
_cell_volume                     6540(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       ' ω--2θ scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13650
_diffrn_reflns_theta_full        74.95
_diffrn_reflns_theta_max         74.95
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.378
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.624
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         13129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.0811
_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)+(0.0824P)²+13.6596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2568
_reflns_number_gt                6405
_reflns_number_total             13129
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sg6002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205798
_cod_database_fobs_code          2205798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_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_type_symbol
O1A 1.2715(4) 0.56980(11) 0.7850(5) 0.0903(15) Uani d . 1 O
N1A 1.1404(7) 0.61842(14) 0.7335(6) 0.0850(17) Uani d . 1 N
O2A 1.2447(6) 0.62146(12) 0.7788(7) 0.118(2) Uani d . 1 O
O3A 1.0742(6) 0.63616(12) 0.6844(7) 0.123(2) Uani d . 1 O
N2A 0.8120(6) 0.5659(2) 0.6980(9) 0.128(3) Uani d . 1 N
O4A 0.7553(6) 0.58636(16) 0.6631(10) 0.167(3) Uani d . 1 O
O5A 0.7702(6) 0.54568(19) 0.7152(11) 0.176(4) Uani d . 1 O
N3A 1.1770(6) 0.52278(14) 0.8351(8) 0.0914(19) Uani d . 1 N
O6A 1.1329(6) 0.50134(12) 0.7881(8) 0.134(3) Uani d . 1 O
O7A 1.2716(6) 0.52422(12) 0.9211(7) 0.116(2) Uani d . 1 O
C1A 1.1704(5) 0.56966(14) 0.7738(6) 0.0649(16) Uani d . 1 C
C2A 1.0954(6) 0.59220(13) 0.7411(6) 0.0657(16) Uani d . 1 C
C3A 0.9809(6) 0.59128(15) 0.7161(7) 0.0771(19) Uani d . 1 C
H3A 0.9368 0.6065 0.6949 0.093 Uiso calc R 1 H
C4A 0.9322(6) 0.56744(18) 0.7229(8) 0.085(2) Uani d . 1 C
C5A 0.9975(6) 0.54470(14) 0.7607(8) 0.079(2) Uani d . 1 C
H5A 0.9637 0.5288 0.7673 0.095 Uiso calc R 1 H
C6A 1.1112(5) 0.54608(14) 0.7877(6) 0.0669(17) Uani d . 1 C
Br1A 0.82695(10) 0.70759(2) 0.81561(9) 0.1219(4) Uani d . 1 Br
F1A 0.3194(6) 0.51042(11) 0.6582(5) 0.147(2) Uani d . 1 F
F2A 0.3342(6) 0.50690(11) 0.4760(7) 0.154(2) Uani d . 1 F
F3A 0.1919(6) 0.49033(11) 0.5056(6) 0.150(2) Uani d . 1 F
N4A 0.3109(5) 0.64639(11) 0.5208(5) 0.0741(15) Uani d . 1 N
N5A 0.2637(5) 0.55787(13) 0.5188(5) 0.0777(16) Uani d . 1 N
N6A 0.2796(5) 0.60324(11) 0.5131(5) 0.0659(13) Uani d . 1 N
N7A 0.4782(4) 0.57304(9) 0.7605(4) 0.0568(12) Uani d . 1 N
H7A 0.4046 0.5691 0.7484 0.068 Uiso calc R 1 H
C7A 0.2320(7) 0.62785(15) 0.4777(7) 0.0742(18) Uani d . 1 C
C8A 0.1130(7) 0.63016(18) 0.4052(7) 0.086(2) Uani d . 1 C
H8A 0.0814 0.6468 0.3809 0.104 Uiso calc R 1 H
C9A 0.0460(7) 0.6096(2) 0.3713(7) 0.093(2) Uani d . 1 C
H9A -0.0317 0.6118 0.3216 0.111 Uiso calc R 1 H
C10A 0.0916(6) 0.58355(18) 0.4101(6) 0.082(2) Uani d . 1 C
C11A 0.0239(7) 0.56109(19) 0.3814(7) 0.089(2) Uani d . 1 C
C12A 0.0786(8) 0.53752(18) 0.4220(8) 0.092(2) Uani d . 1 C
H12A 0.0364 0.5220 0.4043 0.110 Uiso calc R 1 H
C13A 0.1949(8) 0.53667(16) 0.4882(6) 0.081(2) Uani d . 1 C
C14A 0.2095(6) 0.58019(15) 0.4794(6) 0.0715(18) Uani d . 1 C
C15A 0.3960(6) 0.60692(13) 0.5820(6) 0.0632(16) Uani d . 1 C
C16A 0.4127(6) 0.63372(13) 0.5852(6) 0.0687(17) Uani d . 1 C
C17A -0.1038(8) 0.56197(19) 0.3070(10) 0.128(4) Uani d . 1 C
H17A -0.1342 0.5445 0.2971 0.192 Uiso calc R 1 H
H17B -0.1205 0.5695 0.2218 0.192 Uiso calc R 1 H
H17C -0.1382 0.5725 0.3544 0.192 Uiso calc R 1 H
C18A 0.2585(10) 0.5114(2) 0.5299(9) 0.107(3) Uani d . 1 C
C19A 0.4791(6) 0.58484(12) 0.6349(6) 0.0649(16) Uani d . 1 C
H19A 0.5556 0.5912 0.6509 0.078 Uiso calc R 1 H
H19B 0.4615 0.5711 0.5688 0.078 Uiso calc R 1 H
C20A 0.5242(6) 0.59177(12) 0.8719(6) 0.0700(17) Uani d . 1 C
H20A 0.4770 0.6075 0.8526 0.084 Uiso calc R 1 H
H20B 0.6014 0.5969 0.8831 0.084 Uiso calc R 1 H
C21A 0.5258(7) 0.57940(14) 0.9978(6) 0.0788(19) Uani d . 1 C
H21A 0.4478 0.5758 0.9889 0.095 Uiso calc R 1 H
H21B 0.5589 0.5917 1.0696 0.095 Uiso calc R 1 H
C22A 0.5950(6) 0.55377(14) 1.0303(7) 0.0764(19) Uani d . 1 C
H22A 0.6746 0.5579 1.0440 0.092 Uiso calc R 1 H
C23A 0.5480(6) 0.53547(13) 0.9156(7) 0.0762(19) Uani d . 1 C
H23A 0.4708 0.5303 0.9041 0.091 Uiso calc R 1 H
H23B 0.5948 0.5197 0.9330 0.091 Uiso calc R 1 H
C24A 0.5460(6) 0.54825(12) 0.7905(7) 0.0738(18) Uani d . 1 C
H24A 0.6239 0.5520 0.7995 0.089 Uiso calc R 1 H
H24B 0.5131 0.5361 0.7179 0.089 Uiso calc R 1 H
C25A 0.5937(8) 0.54179(18) 1.1547(8) 0.108(3) Uani d . 1 C
H25A 0.6381 0.5259 1.1739 0.163 Uiso calc R 1 H
H25B 0.5162 0.5379 1.1435 0.163 Uiso calc R 1 H
H25C 0.6261 0.5540 1.2259 0.163 Uiso calc R 1 H
C26A 0.5156(6) 0.64990(13) 0.6461(6) 0.0690(17) Uani d . 1 C
C27A 0.5030(8) 0.67524(16) 0.6868(8) 0.093(2) Uani d . 1 C
H27A 0.4307 0.6810 0.6791 0.112 Uiso calc R 1 H
C28A 0.5951(9) 0.69205(17) 0.7383(9) 0.104(3) Uani d . 1 C
H28A 0.5846 0.7088 0.7653 0.124 Uiso calc R 1 H
C29A 0.7014(8) 0.68407(17) 0.7494(7) 0.090(2) Uani d . 1 C
C30A 0.7171(7) 0.65930(17) 0.7125(7) 0.085(2) Uani d . 1 C
H30A 0.7902 0.6538 0.7220 0.102 Uiso calc R 1 H
C31A 0.6254(7) 0.64211(14) 0.6610(6) 0.0756(19) Uani d . 1 C
H31A 0.6374 0.6253 0.6362 0.091 Uiso calc R 1 H
O1B 0.9506(4) 0.33215(11) 0.8656(6) 0.0976(16) Uani d . 1 O
N1B 1.0407(8) 0.2860(2) 0.7944(10) 0.127(3) Uani d . 1 N
O2B 0.9497(11) 0.2866(3) 0.757(2) 0.496(19) Uani d . 1 O
O3B 1.0771(8) 0.26701(18) 0.7777(12) 0.190(4) Uani d . 1 O
N2B 1.4065(5) 0.32976(13) 0.9302(5) 0.0694(14) Uani d . 1 N
O4B 1.4442(4) 0.30998(10) 0.8971(5) 0.0795(13) Uani d . 1 O
O5B 1.4648(4) 0.34954(12) 0.9721(6) 0.0992(16) Uani d . 1 O
N3B 1.1004(6) 0.37430(16) 1.0034(7) 0.100(2) Uani d . 1 N
O6B 1.1442(7) 0.39547(14) 1.0021(9) 0.145(3) Uani d . 1 O
O7B 1.0298(6) 0.37010(14) 1.0538(7) 0.129(2) Uani d . 1 O
C1B 1.0531(6) 0.33102(15) 0.8856(6) 0.0727(18) Uani d . 1 C
C2B 1.1069(6) 0.30899(14) 0.8469(6) 0.0689(17) Uani d . 1 C
C3B 1.2193(6) 0.30836(14) 0.8624(6) 0.0671(16) Uani d . 1 C
H3B 1.2493 0.2936 0.8374 0.081 Uiso calc R 1 H
C4B 1.2882(5) 0.32998(13) 0.9158(6) 0.0629(16) Uani d . 1 C
C5B 1.2460(6) 0.35140(13) 0.9583(6) 0.0652(16) Uani d . 1 C
H5B 1.2933 0.3657 0.9954 0.078 Uiso calc R 1 H
C6B 1.1354(6) 0.35162(13) 0.9461(6) 0.0690(17) Uani d . 1 C
Br1B 0.93986(11) 0.469893(19) 0.90732(10) 0.1229(4) Uani d . 1 Br
F1B 0.5205(5) 0.25289(9) 0.7106(6) 0.1263(18) Uani d . 1 F
F2B 0.5439(5) 0.26596(10) 0.5420(6) 0.1287(19) Uani d . 1 F
F3B 0.4042(5) 0.24063(11) 0.5258(7) 0.163(3) Uani d . 1 F
N4B 0.4554(6) 0.39479(11) 0.6911(5) 0.0798(16) Uani d . 1 N
N5B 0.4483(4) 0.30666(10) 0.6281(5) 0.0623(12) Uani d . 1 N
N6B 0.4442(4) 0.35129(10) 0.6658(4) 0.0611(12) Uani d . 1 N
N7B 0.6682(4) 0.32054(9) 0.8594(4) 0.0548(11) Uani d . 1 N
H7B 0.5971 0.3154 0.8525 0.066 Uiso calc R 1 H
C7B 0.3842(7) 0.37468(16) 0.6515(6) 0.079(2) Uani d . 1 C
C8B 0.2649(7) 0.37478(17) 0.6049(8) 0.092(2) Uani d . 1 C
H8B 0.2262 0.3905 0.6008 0.110 Uiso calc R 1 H
C9B 0.2062(7) 0.35276(17) 0.5667(7) 0.089(2) Uani d . 1 C
H9B 0.1266 0.3532 0.5348 0.106 Uiso calc R 1 H
C10B 0.2641(6) 0.32797(14) 0.5737(6) 0.0695(17) Uani d . 1 C
C11B 0.2076(6) 0.30424(16) 0.5304(7) 0.0786(19) Uani d . 1 C
C12B 0.2724(7) 0.28207(16) 0.5350(7) 0.082(2) Uani d . 1 C
H12B 0.2374 0.2659 0.5063 0.098 Uiso calc R 1 H
C13B 0.3897(7) 0.28445(14) 0.5830(7) 0.0745(18) Uani d . 1 C
C14B 0.3847(6) 0.32764(13) 0.6210(6) 0.0635(16) Uani d . 1 C
C15B 0.5601(6) 0.35774(12) 0.7176(5) 0.0600(15) Uani d . 1 C
C16B 0.5639(6) 0.38490(12) 0.7315(6) 0.0683(17) Uani d . 1 C
C17B 0.0783(7) 0.30244(19) 0.4755(8) 0.109(3) Uani d . 1 C
H17D 0.0554 0.2846 0.4502 0.163 Uiso calc R 1 H
H17E 0.0471 0.3137 0.4002 0.163 Uiso calc R 1 H
H17F 0.0504 0.3078 0.5413 0.163 Uiso calc R 1 H
C18B 0.4640(8) 0.26107(16) 0.5876(10) 0.098(2) Uani d . 1 C
C19B 0.6533(5) 0.33822(11) 0.7437(6) 0.0598(15) Uani d . 1 C
H19C 0.7247 0.3475 0.7601 0.072 Uiso calc R 1 H
H19D 0.6371 0.3274 0.6660 0.072 Uiso calc R 1 H
C20B 0.7232(6) 0.33453(12) 0.9880(6) 0.0657(16) Uani d . 1 C
H20C 0.6780 0.3498 0.9896 0.079 Uiso calc R 1 H
H20D 0.7991 0.3405 0.9980 0.079 Uiso calc R 1 H
C21B 0.7321(6) 0.31648(14) 1.0998(6) 0.0786(19) Uani d . 1 C
H21C 0.7695 0.3258 1.1820 0.094 Uiso calc R 1 H
H21D 0.6555 0.3119 1.0931 0.094 Uiso calc R 1 H
C22B 0.7970(6) 0.29172(14) 1.1033(8) 0.087(2) Uani d . 1 C
H22B 0.8761 0.2964 1.1175 0.105 Uiso calc R 1 H
C23B 0.7439(7) 0.27848(14) 0.9713(8) 0.091(2) Uani d . 1 C
H23C 0.7896 0.2633 0.9698 0.109 Uiso calc R 1 H
H23D 0.6678 0.2723 0.9595 0.109 Uiso calc R 1 H
C24B 0.7349(6) 0.29631(12) 0.8589(8) 0.0763(19) Uani d . 1 C
H24C 0.8112 0.3012 0.8656 0.092 Uiso calc R 1 H
H24D 0.6976 0.2870 0.7766 0.092 Uiso calc R 1 H
C25B 0.7995(8) 0.27346(19) 1.2155(9) 0.129(4) Uani d . 1 C
H25D 0.8336 0.2825 1.2978 0.194 Uiso calc R 1 H
H25E 0.8437 0.2581 1.2162 0.194 Uiso calc R 1 H
H25F 0.7227 0.2684 1.2024 0.194 Uiso calc R 1 H
C26B 0.6596(7) 0.40423(13) 0.7770(6) 0.0710(18) Uani d . 1 C
C27B 0.6337(8) 0.43025(14) 0.7409(7) 0.087(2) Uani d . 1 C
H27B 0.5586 0.4347 0.6882 0.105 Uiso calc R 1 H
C28B 0.7154(10) 0.44992(14) 0.7803(8) 0.095(3) Uani d . 1 C
H28B 0.6955 0.4673 0.7557 0.114 Uiso calc R 1 H
C29B 0.8261(9) 0.44328(16) 0.8562(8) 0.091(2) Uani d . 1 C
C30B 0.8547(7) 0.41829(15) 0.8963(8) 0.086(2) Uani d . 1 C
H30B 0.9296 0.4143 0.9515 0.103 Uiso calc R 1 H
C31B 0.7730(7) 0.39845(14) 0.8558(7) 0.082(2) Uani d . 1 C
H31B 0.7941 0.3812 0.8814 0.099 Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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_publ_flag
O3A N1A O2A 122.6(8) ?
O3A N1A C2A 119.2(7) ?
O2A N1A C2A 118.1(7) ?
O5A N2A O4A 122.0(8) ?
O5A N2A C4A 120.7(10) ?
O4A N2A C4A 117.2(10) ?
O7A N3A O6A 122.0(8) ?
O7A N3A C6A 119.9(7) ?
O6A N3A C6A 118.1(7) ?
O1A C1A C2A 125.1(7) y
O1A C1A C6A 123.3(6) y
C2A C1A C6A 111.5(5) y
C3A C2A C1A 124.5(6) ?
C3A C2A N1A 115.1(7) ?
C1A C2A N1A 120.4(6) ?
C2A C3A C4A 118.8(7) ?
C2A C3A H3A 120.6 ?
C4A C3A H3A 120.6 ?
C3A C4A C5A 121.6(7) ?
C3A C4A N2A 120.0(8) ?
C5A C4A N2A 118.4(8) ?
C6A C5A C4A 118.8(7) ?
C6A C5A H5A 120.6 ?
C4A C5A H5A 120.6 ?
C5A C6A N3A 117.3(7) ?
C5A C6A C1A 124.5(7) ?
N3A C6A C1A 118.2(6) ?
C7A N4A C16A 106.2(6) ?
C14A N5A C13A 113.9(7) ?
C7A N6A C15A 106.8(6) ?
C7A N6A C14A 120.8(6) ?
C15A N6A C14A 132.4(6) ?
C20A N7A C24A 110.5(5) y
C20A N7A C19A 111.3(5) y
C24A N7A C19A 109.6(4) y
C20A N7A H7A 108.5 ?
C24A N7A H7A 108.4 ?
C19A N7A H7A 108.4 ?
N4A C7A N6A 111.1(6) ?
N4A C7A C8A 129.6(7) ?
N6A C7A C8A 119.4(8) ?
C9A C8A C7A 121.9(8) ?
C9A C8A H8A 119.1 ?
C7A C8A H8A 119.1 ?
C8A C9A C10A 120.6(8) ?
C8A C9A H9A 119.7 ?
C10A C9A H9A 119.7 ?
C11A C10A C14A 117.2(8) ?
C11A C10A C9A 123.2(8) ?
C14A C10A C9A 119.6(8) ?
C12A C11A C10A 117.2(8) ?
C12A C11A C17A 120.3(8) ?
C10A C11A C17A 122.5(8) ?
C13A C12A C11A 120.4(8) ?
C13A C12A H12A 119.8 ?
C11A C12A H12A 119.8 ?
N5A C13A C12A 124.6(8) ?
N5A C13A C18A 113.2(8) ?
C12A C13A C18A 122.2(8) ?
N5A C14A C10A 126.7(8) ?
N5A C14A N6A 115.6(7) ?
C10A C14A N6A 117.7(7) ?
C16A C15A N6A 105.5(6) ?
C16A C15A C19A 131.0(6) ?
N6A C15A C19A 123.5(6) ?
N4A C16A C15A 110.4(7) ?
N4A C16A C26A 117.7(6) ?
C15A C16A C26A 131.8(6) ?
C11A C17A H17A 109.5 ?
C11A C17A H17B 109.5 ?
H17A C17A H17B 109.5 ?
C11A C17A H17C 109.5 ?
H17A C17A H17C 109.5 ?
H17B C17A H17C 109.5 ?
F3A C18A F2A 106.3(9) ?
F3A C18A F1A 104.5(8) ?
F2A C18A F1A 104.3(9) ?
F3A C18A C13A 114.2(9) ?
F2A C18A C13A 114.0(8) ?
F1A C18A C13A 112.6(8) ?
C15A C19A N7A 113.9(5) ?
C15A C19A H19A 108.8 ?
N7A C19A H19A 108.8 ?
C15A C19A H19B 108.8 ?
N7A C19A H19B 108.8 ?
H19A C19A H19B 107.7 ?
N7A C20A C21A 110.7(5) ?
N7A C20A H20A 109.5 ?
C21A C20A H20A 109.5 ?
N7A C20A H20B 109.5 ?
C21A C20A H20B 109.5 ?
H20A C20A H20B 108.1 ?
C20A C21A C22A 112.0(6) ?
C20A C21A H21A 109.2 ?
C22A C21A H21A 109.2 ?
C20A C21A H21B 109.2 ?
C22A C21A H21B 109.2 ?
H21A C21A H21B 107.9 ?
C23A C22A C25A 112.2(6) ?
C23A C22A C21A 109.0(5) ?
C25A C22A C21A 110.7(6) ?
C23A C22A H22A 108.3 ?
C25A C22A H22A 108.3 ?
C21A C22A H22A 108.3 ?
C22A C23A C24A 111.3(6) ?
C22A C23A H23A 109.4 ?
C24A C23A H23A 109.4 ?
C22A C23A H23B 109.4 ?
C24A C23A H23B 109.4 ?
H23A C23A H23B 108.0 ?
N7A C24A C23A 111.9(5) ?
N7A C24A H24A 109.2 ?
C23A C24A H24A 109.2 ?
N7A C24A H24B 109.2 ?
C23A C24A H24B 109.2 ?
H24A C24A H24B 107.9 ?
C22A C25A H25A 109.5 ?
C22A C25A H25B 109.5 ?
H25A C25A H25B 109.5 ?
C22A C25A H25C 109.5 ?
H25A C25A H25C 109.5 ?
H25B C25A H25C 109.5 ?
C31A C26A C27A 117.2(7) ?
C31A C26A C16A 124.3(6) ?
C27A C26A C16A 118.5(7) ?
C28A C27A C26A 121.6(8) ?
C28A C27A H27A 119.2 ?
C26A C27A H27A 119.2 ?
C29A C28A C27A 120.0(8) ?
C29A C28A H28A 120.0 ?
C27A C28A H28A 120.0 ?
C30A C29A C28A 120.0(8) ?
C30A C29A Br1A 120.2(7) ?
C28A C29A Br1A 119.8(7) ?
C29A C30A C31A 120.7(8) ?
C29A C30A H30A 119.7 ?
C31A C30A H30A 119.7 ?
C30A C31A C26A 120.5(7) ?
C30A C31A H31A 119.7 ?
C26A C31A H31A 119.7 ?
O2B N1B O3B 114.4(11) ?
O2B N1B C2B 120.9(11) ?
O3B N1B C2B 124.3(9) ?
O4B N2B O5B 122.6(6) ?
O4B N2B C4B 118.5(6) ?
O5B N2B C4B 118.8(6) ?
O6B N3B O7B 124.7(8) ?
O6B N3B C6B 118.8(8) ?
O7B N3B C6B 116.5(8) ?
O1B C1B C6B 124.8(7) y
O1B C1B C2B 124.1(7) y
C6B C1B C2B 111.0(6) y
C3B C2B N1B 116.9(7) ?
C3B C2B C1B 124.1(6) ?
N1B C2B C1B 119.0(6) ?
C2B C3B C4B 119.3(6) ?
C2B C3B H3B 120.4 ?
C4B C3B H3B 120.4 ?
C5B C4B C3B 120.8(6) ?
C5B C4B N2B 119.4(6) ?
C3B C4B N2B 119.8(6) ?
C6B C5B C4B 119.6(6) ?
C6B C5B H5B 120.2 ?
C4B C5B H5B 120.2 ?
C5B C6B C1B 125.0(6) ?
C5B C6B N3B 115.8(7) ?
C1B C6B N3B 119.2(7) ?
C7B N4B C16B 107.1(6) ?
C14B N5B C13B 115.0(6) ?
C7B N6B C15B 106.7(6) ?
C7B N6B C14B 120.0(6) ?
C15B N6B C14B 133.1(5) ?
C24B N7B C20B 109.7(5) y
C24B N7B C19B 112.0(5) y
C20B N7B C19B 112.2(4) y
C24B N7B H7B 107.5 ?
C20B N7B H7B 107.5 ?
C19B N7B H7B 107.5 ?
N4B C7B N6B 110.8(6) ?
N4B C7B C8B 128.4(7) ?
N6B C7B C8B 120.8(8) ?
C9B C8B C7B 120.6(7) ?
C9B C8B H8B 119.7 ?
C7B C8B H8B 119.7 ?
C8B C9B C10B 120.9(7) ?
C8B C9B H9B 119.6 ?
C10B C9B H9B 119.6 ?
C11B C10B C14B 117.2(7) ?
C11B C10B C9B 123.8(7) ?
C14B C10B C9B 118.9(7) ?
C12B C11B C10B 118.4(7) ?
C12B C11B C17B 119.9(7) ?
C10B C11B C17B 121.6(8) ?
C13B C12B C11B 118.5(7) ?
C13B C12B H12B 120.7 ?
C11B C12B H12B 120.7 ?
N5B C13B C12B 125.4(7) ?
N5B C13B C18B 113.9(7) ?
C12B C13B C18B 120.7(7) ?
N5B C14B N6B 116.1(6) ?
N5B C14B C10B 125.4(6) ?
N6B C14B C10B 118.5(6) ?
C16B C15B N6B 105.5(6) ?
C16B C15B C19B 130.8(6) ?
N6B C15B C19B 123.7(5) ?
N4B C16B C15B 110.0(6) ?
N4B C16B C26B 116.8(6) ?
C15B C16B C26B 133.1(7) ?
C11B C17B H17D 109.5 ?
C11B C17B H17E 109.5 ?
H17D C17B H17E 109.5 ?
C11B C17B H17F 109.5 ?
H17D C17B H17F 109.5 ?
H17E C17B H17F 109.5 ?
F2B C18B F3B 109.0(9) ?
F2B C18B F1B 105.0(8) ?
F3B C18B F1B 105.0(7) ?
F2B C18B C13B 113.5(7) ?
F3B C18B C13B 112.4(8) ?
F1B C18B C13B 111.4(8) ?
C15B C19B N7B 113.3(4) ?
C15B C19B H19C 108.9 ?
N7B C19B H19C 108.9 ?
C15B C19B H19D 108.9 ?
N7B C19B H19D 108.9 ?
H19C C19B H19D 107.7 ?
N7B C20B C21B 110.3(5) ?
N7B C20B H20C 109.6 ?
C21B C20B H20C 109.6 ?
N7B C20B H20D 109.6 ?
C21B C20B H20D 109.6 ?
H20C C20B H20D 108.1 ?
C22B C21B C20B 113.8(6) ?
C22B C21B H21C 108.8 ?
C20B C21B H21C 108.8 ?
C22B C21B H21D 108.8 ?
C20B C21B H21D 108.8 ?
H21C C21B H21D 107.7 ?
C21B C22B C23B 108.3(6) ?
C21B C22B C25B 111.9(8) ?
C23B C22B C25B 111.7(7) ?
C21B C22B H22B 108.3 ?
C23B C22B H22B 108.3 ?
C25B C22B H22B 108.3 ?
C24B C23B C22B 113.0(6) ?
C24B C23B H23C 109.0 ?
C22B C23B H23C 109.0 ?
C24B C23B H23D 109.0 ?
C22B C23B H23D 109.0 ?
H23C C23B H23D 107.8 ?
N7B C24B C23B 111.0(6) ?
N7B C24B H24C 109.4 ?
C23B C24B H24C 109.4 ?
N7B C24B H24D 109.4 ?
C23B C24B H24D 109.4 ?
H24C C24B H24D 108.0 ?
C22B C25B H25D 109.5 ?
C22B C25B H25E 109.5 ?
H25D C25B H25E 109.5 ?
C22B C25B H25F 109.5 ?
H25D C25B H25F 109.5 ?
H25E C25B H25F 109.5 ?
C27B C26B C31B 117.0(7) ?
C27B C26B C16B 117.6(7) ?
C31B C26B C16B 125.4(6) ?
C28B C27B C26B 122.4(8) ?
C28B C27B H27B 118.8 ?
C26B C27B H27B 118.8 ?
C29B C28B C27B 118.6(7) ?
C29B C28B H28B 120.7 ?
C27B C28B H28B 120.7 ?
C30B C29B C28B 121.0(8) ?
C30B C29B Br1B 119.9(8) ?
C28B C29B Br1B 119.1(7) ?
C29B C30B C31B 120.4(8) ?
C29B C30B H30B 119.8 ?
C31B C30B H30B 119.8 ?
C30B C31B C26B 120.5(7) ?
C30B C31B H31B 119.8 ?
C26B C31B H31B 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C1A 1.235(7) y
N1A O3A 1.208(8) ?
N1A O2A 1.227(8) ?
N1A C2A 1.465(9) ?
N2A O5A 1.204(11) ?
N2A O4A 1.239(10) ?
N2A C4A 1.437(10) ?
N3A O7A 1.211(8) ?
N3A O6A 1.244(8) ?
N3A C6A 1.427(9) ?
C1A C2A 1.443(9) y
C1A C6A 1.453(9) y
C2A C3A 1.366(9) ?
C3A C4A 1.375(10) ?
C3A H3A 0.9300 ?
C4A C5A 1.389(10) ?
C5A C6A 1.352(9) ?
C5A H5A 0.9300 ?
Br1A C29A 1.896(9) y
F1A C18A 1.327(10) ?
F2A C18A 1.325(11) ?
F3A C18A 1.324(10) ?
N4A C7A 1.321(9) y
N4A C16A 1.369(8) ?
N5A C14A 1.311(8) ?
N5A C13A 1.345(9) ?
N6A C7A 1.379(8) ?
N6A C15A 1.385(8) ?
N6A C14A 1.430(9) ?
N7A C20A 1.485(7) y
N7A C24A 1.488(7) y
N7A C19A 1.513(7) y
N7A H7A 0.9100 ?
C7A C8A 1.412(10) ?
C8A C9A 1.305(11) ?
C8A H8A 0.9300 ?
C9A C10A 1.445(11) ?
C9A H9A 0.9300 ?
C10A C11A 1.389(11) ?
C10A C14A 1.400(10) ?
C11A C12A 1.370(11) ?
C11A C17A 1.505(11) ?
C12A C13A 1.368(11) ?
C12A H12A 0.9300 ?
C13A C18A 1.493(12) ?
C15A C16A 1.378(9) ?
C15A C19A 1.495(8) ?
C16A C26A 1.466(10) ?
C17A H17A 0.9600 ?
C17A H17B 0.9600 ?
C17A H17C 0.9600 ?
C19A H19A 0.9700 ?
C19A H19B 0.9700 ?
C20A C21A 1.516(9) ?
C20A H20A 0.9700 ?
C20A H20B 0.9700 ?
C21A C22A 1.534(9) ?
C21A H21A 0.9700 ?
C21A H21B 0.9700 ?
C22A C23A 1.498(10) ?
C22A C25A 1.505(10) ?
C22A H22A 0.9800 ?
C23A C24A 1.515(9) ?
C23A H23A 0.9700 ?
C23A H23B 0.9700 ?
C24A H24A 0.9700 ?
C24A H24B 0.9700 ?
C25A H25A 0.9600 ?
C25A H25B 0.9600 ?
C25A H25C 0.9600 ?
C26A C31A 1.390(9) ?
C26A C27A 1.394(10) ?
C27A C28A 1.378(12) ?
C27A H27A 0.9300 ?
C28A C29A 1.363(12) ?
C28A H28A 0.9300 ?
C29A C30A 1.362(11) ?
C30A C31A 1.388(10) ?
C30A H30A 0.9300 ?
C31A H31A 0.9300 ?
O1B C1B 1.230(7) y
N1B O2B 1.063(14) ?
N1B O3B 1.114(10) ?
N1B C2B 1.426(10) ?
N2B O4B 1.227(7) ?
N2B O5B 1.228(7) ?
N2B C4B 1.440(8) ?
N3B O6B 1.213(9) ?
N3B O7B 1.236(9) ?
N3B C6B 1.462(9) ?
C1B C6B 1.447(10) y
C1B C2B 1.456(9) y
C2B C3B 1.364(9) ?
C3B C4B 1.387(9) ?
C3B H3B 0.9300 ?
C4B C5B 1.372(9) ?
C5B C6B 1.351(9) ?
C5B H5B 0.9300 ?
Br1B C29B 1.896(8) y
F1B C18B 1.333(10) ?
F2B C18B 1.311(10) ?
F3B C18B 1.312(9) ?
N4B C7B 1.321(9) ?
N4B C16B 1.365(9) ?
N5B C14B 1.320(8) ?
N5B C13B 1.338(8) ?
N6B C7B 1.386(8) ?
N6B C15B 1.392(8) ?
N6B C14B 1.404(8) ?
N7B C24B 1.495(7) y
N7B C20B 1.498(7) y
N7B C19B 1.512(7) y
N7B H7B 0.9100 ?
C7B C8B 1.395(11) ?
C8B C9B 1.320(11) ?
C8B H8B 0.9300 ?
C9B C10B 1.445(10) ?
C9B H9B 0.9300 ?
C10B C11B 1.391(9) ?
C10B C14B 1.409(9) ?
C11B C12B 1.383(10) ?
C11B C17B 1.511(10) ?
C12B C13B 1.375(10) ?
C12B H12B 0.9300 ?
C13B C18B 1.505(11) ?
C15B C16B 1.389(8) ?
C15B C19B 1.483(8) ?
C16B C26B 1.489(10) ?
C17B H17D 0.9600 ?
C17B H17E 0.9600 ?
C17B H17F 0.9600 ?
C19B H19C 0.9700 ?
C19B H19D 0.9700 ?
C20B C21B 1.506(8) ?
C20B H20C 0.9700 ?
C20B H20D 0.9700 ?
C21B C22B 1.495(10) ?
C21B H21C 0.9700 ?
C21B H21D 0.9700 ?
C22B C23B 1.508(11) ?
C22B C25B 1.537(11) ?
C22B H22B 0.9800 ?
C23B C24B 1.504(10) ?
C23B H23C 0.9700 ?
C23B H23D 0.9700 ?
C24B H24C 0.9700 ?
C24B H24D 0.9700 ?
C25B H25D 0.9600 ?
C25B H25E 0.9600 ?
C25B H25F 0.9600 ?
C26B C27B 1.385(9) ?
C26B C31B 1.392(10) ?
C27B C28B 1.382(11) ?
C27B H27B 0.9300 ?
C28B C29B 1.369(12) ?
C28B H28B 0.9300 ?
C29B C30B 1.349(11) ?
C30B C31B 1.390(10) ?
C30B H30B 0.9300 ?
C31B H31B 0.9300 ?
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
N7A H7A O1A 1_455 0.91 1.87 2.730(6) 156 y
N7A H7A N5A . 0.91 2.54 3.083(8) 119 y
N7B H7B O4B 1_455 0.91 2.18 3.060(6) 161 y
N7B H7B N5B . 0.91 2.51 3.047(7) 118 y
C21A H21A O1A 1_455 0.97 2.50 3.207(9) 129 y
C19A H19A O4A . 0.97 2.49 3.382(9) 154 y
C31A H31A O4A . 0.93 2.43 3.272(11) 151 y
C24A H24A O5A . 0.97 2.39 3.245(9) 147 y
C17A H17A O6A 3_666 0.96 2.51 3.363(11) 147 y
C24B H24C O1B . 0.97 2.36 3.255(8) 153 y
C24B H24C O2B . 0.97 2.58 3.348(14) 136 y
C30B H30B O7B . 0.93 2.62 3.313(11) 132 y
C24A H24B F1A . 0.97 2.63 3.290(10) 126 y
C24B H24D F1B . 0.97 2.70 3.391(9) 128 y
C25A H25A F1A 3_667 0.96 2.52 3.283(9) 136 y
C28A H28A F1B 2_656 0.93 2.67 3.558(11) 160 y
C28B H28B F2A 3_666 0.93 2.77 3.441(10) 130 y
C3B H3B F3B 4_666 0.93 2.84 3.419(8) 121.6 y
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_publ_flag
O1A C1A C2A C3A 173.1(6) ?
C6A C1A C2A C3A -4.8(8) ?
O1A C1A C2A N1A -7.3(9) ?
C6A C1A C2A N1A 174.8(5) ?
O3A N1A C2A C3A -13.2(9) ?
O2A N1A C2A C3A 166.3(6) ?
O3A N1A C2A C1A 167.2(6) ?
O2A N1A C2A C1A -13.4(9) ?
C1A C2A C3A C4A 0.5(10) ?
N1A C2A C3A C4A -179.2(6) ?
C2A C3A C4A C5A 3.2(11) ?
C2A C3A C4A N2A 179.6(7) ?
O5A N2A C4A C3A -173.1(10) ?
O4A N2A C4A C3A 4.2(13) ?
O5A N2A C4A C5A 3.3(14) ?
O4A N2A C4A C5A -179.3(9) ?
C3A C4A C5A C6A -1.9(11) ?
N2A C4A C5A C6A -178.3(7) ?
C4A C5A C6A N3A 175.7(7) ?
C4A C5A C6A C1A -3.3(11) ?
O7A N3A C6A C5A -140.5(7) ?
O6A N3A C6A C5A 37.6(10) ?
O7A N3A C6A C1A 38.5(10) ?
O6A N3A C6A C1A -143.4(7) ?
O1A C1A C6A C5A -171.7(7) ?
C2A C1A C6A C5A 6.3(9) ?
O1A C1A C6A N3A 9.3(9) ?
C2A C1A C6A N3A -172.7(6) ?
C16A N4A C7A N6A 0.3(7) ?
C16A N4A C7A C8A -179.9(7) ?
C15A N6A C7A N4A -0.4(7) ?
C14A N6A C7A N4A 178.6(5) ?
C15A N6A C7A C8A 179.8(6) ?
C14A N6A C7A C8A -1.3(9) ?
N4A C7A C8A C9A -179.2(7) ?
N6A C7A C8A C9A 0.6(11) ?
C7A C8A C9A C10A 1.6(11) ?
C8A C9A C10A C11A 177.3(7) ?
C8A C9A C10A C14A -3.1(10) ?
C14A C10A C11A C12A -0.8(10) ?
C9A C10A C11A C12A 178.8(7) ?
C14A C10A C11A C17A -179.7(7) ?
C9A C10A C11A C17A -0.1(12) ?
C10A C11A C12A C13A 0.3(11) ?
C17A C11A C12A C13A 179.2(8) ?
C14A N5A C13A C12A 0.1(10) ?
C14A N5A C13A C18A 178.1(6) ?
C11A C12A C13A N5A 0.1(11) ?
C11A C12A C13A C18A -177.7(8) ?
C13A N5A C14A C10A -0.7(9) ?
C13A N5A C14A N6A 178.5(5) ?
C11A C10A C14A N5A 1.1(10) ?
C9A C10A C14A N5A -178.5(6) ?
C11A C10A C14A N6A -178.1(6) ?
C9A C10A C14A N6A 2.3(9) ?
C7A N6A C14A N5A -179.5(5) ?
C15A N6A C14A N5A -0.9(9) ?
C7A N6A C14A C10A -0.2(8) ?
C15A N6A C14A C10A 178.4(6) ?
C7A N6A C15A C16A 0.2(6) ?
C14A N6A C15A C16A -178.5(6) ?
C7A N6A C15A C19A -178.5(5) ?
C14A N6A C15A C19A 2.8(9) ?
C7A N4A C16A C15A -0.2(7) ?
C7A N4A C16A C26A -178.6(5) ?
N6A C15A C16A N4A 0.0(6) ?
C19A C15A C16A N4A 178.5(6) ?
N6A C15A C16A C26A 178.1(6) ?
C19A C15A C16A C26A -3.3(11) ?
N5A C13A C18A F3A 177.4(7) ?
C12A C13A C18A F3A -4.6(12) ?
N5A C13A C18A F2A -60.2(10) ?
C12A C13A C18A F2A 117.9(9) ?
N5A C13A C18A F1A 58.4(11) ?
C12A C13A C18A F1A -123.5(9) ?
C16A C15A C19A N7A 103.2(7) ?
N6A C15A C19A N7A -78.4(7) ?
C20A N7A C19A C15A -68.4(7) ?
C24A N7A C19A C15A 169.0(6) ?
C24A N7A C20A C21A -56.5(7) y
C19A N7A C20A C21A -178.5(5) ?
N7A C20A C21A C22A 56.7(8) y
C20A C21A C22A C23A -55.4(8) y
C20A C21A C22A C25A -179.3(7) ?
C25A C22A C23A C24A 177.9(6) ?
C21A C22A C23A C24A 55.0(8) y
C20A N7A C24A C23A 57.1(7) y
C19A N7A C24A C23A -179.9(6) ?
C22A C23A C24A N7A -57.3(8) y
N4A C16A C26A C31A -149.4(6) ?
C15A C16A C26A C31A 32.5(10) ?
N4A C16A C26A C27A 27.5(8) ?
C15A C16A C26A C27A -150.6(7) ?
C31A C26A C27A C28A 0.7(11) ?
C16A C26A C27A C28A -176.4(7) ?
C26A C27A C28A C29A 0.5(13) ?
C27A C28A C29A C30A -1.5(12) ?
C27A C28A C29A Br1A 178.2(6) ?
C28A C29A C30A C31A 1.3(11) ?
Br1A C29A C30A C31A -178.5(5) ?
C29A C30A C31A C26A 0.0(10) ?
C27A C26A C31A C30A -0.9(9) ?
C16A C26A C31A C30A 176.0(6) ?
O2B N1B C2B C3B -164.0(18) ?
O3B N1B C2B C3B 8.2(17) ?
O2B N1B C2B C1B 19(2) ?
O3B N1B C2B C1B -169.3(12) ?
O1B C1B C2B C3B 176.1(7) ?
C6B C1B C2B C3B -1.8(9) ?
O1B C1B C2B N1B -6.6(11) ?
C6B C1B C2B N1B 175.4(7) ?
N1B C2B C3B C4B -178.6(7) ?
C1B C2B C3B C4B -1.3(10) ?
C2B C3B C4B C5B 2.9(9) ?
C2B C3B C4B N2B -178.7(5) ?
O4B N2B C4B C5B 176.8(5) ?
O5B N2B C4B C5B -4.8(8) ?
O4B N2B C4B C3B -1.7(8) ?
O5B N2B C4B C3B 176.7(6) ?
C3B C4B C5B C6B -1.0(9) ?
N2B C4B C5B C6B -179.5(5) ?
C4B C5B C6B C1B -2.5(10) ?
C4B C5B C6B N3B 175.3(6) ?
O1B C1B C6B C5B -174.2(7) ?
C2B C1B C6B C5B 3.8(9) ?
O1B C1B C6B N3B 8.0(10) ?
C2B C1B C6B N3B -174.0(6) ?
O6B N3B C6B C5B 33.3(10) ?
O7B N3B C6B C5B -144.4(7) ?
O6B N3B C6B C1B -148.7(8) ?
O7B N3B C6B C1B 33.5(10) ?
C16B N4B C7B N6B 0.5(7) ?
C16B N4B C7B C8B 178.2(7) ?
C15B N6B C7B N4B -0.2(7) ?
C14B N6B C7B N4B -175.7(5) ?
C15B N6B C7B C8B -178.1(6) ?
C14B N6B C7B C8B 6.4(9) ?
N4B C7B C8B C9B 178.7(8) ?
N6B C7B C8B C9B -3.8(12) ?
C7B C8B C9B C10B 0.9(12) ?
C8B C9B C10B C11B -177.4(7) ?
C8B C9B C10B C14B -0.6(11) ?
C14B C10B C11B C12B -0.7(9) ?
C9B C10B C11B C12B 176.2(7) ?
C14B C10B C11B C17B -178.9(6) ?
C9B C10B C11B C17B -2.0(11) ?
C10B C11B C12B C13B 0.5(10) ?
C17B C11B C12B C13B 178.7(7) ?
C14B N5B C13B C12B -1.8(9) ?
C14B N5B C13B C18B 177.9(6) ?
C11B C12B C13B N5B 0.8(11) ?
C11B C12B C13B C18B -178.8(7) ?
C13B N5B C14B N6B -179.0(5) ?
C13B N5B C14B C10B 1.4(9) ?
C7B N6B C14B N5B 174.4(5) ?
C15B N6B C14B N5B 0.3(9) ?
C7B N6B C14B C10B -6.1(8) ?
C15B N6B C14B C10B 179.9(6) ?
C11B C10B C14B N5B -0.3(9) ?
C9B C10B C14B N5B -177.3(6) ?
C11B C10B C14B N6B -179.8(5) ?
C9B C10B C14B N6B 3.2(9) ?
C7B N6B C15B C16B -0.2(6) ?
C14B N6B C15B C16B 174.5(6) ?
C7B N6B C15B C19B -177.9(5) ?
C14B N6B C15B C19B -3.3(9) ?
C7B N4B C16B C15B -0.6(7) ?
C7B N4B C16B C26B 178.1(5) ?
N6B C15B C16B N4B 0.5(6) ?
C19B C15B C16B N4B 178.0(6) ?
N6B C15B C16B C26B -177.9(6) ?
C19B C15B C16B C26B -0.4(11) ?
N5B C13B C18B F2B -46.5(10) ?
C12B C13B C18B F2B 133.2(8) ?
N5B C13B C18B F3B -170.7(7) ?
C12B C13B C18B F3B 8.9(12) ?
N5B C13B C18B F1B 71.8(9) ?
C12B C13B C18B F1B -108.6(8) ?
C16B C15B C19B N7B 111.3(7) ?
N6B C15B C19B N7B -71.6(7) ?
C24B N7B C19B C15B 162.3(5) ?
C20B N7B C19B C15B -73.8(6) ?
C24B N7B C20B C21B -56.9(6) y
C19B N7B C20B C21B 177.9(5) ?
N7B C20B C21B C22B 57.2(7) y
C20B C21B C22B C23B -54.0(8) y
C20B C21B C22B C25B -177.6(6) ?
C21B C22B C23B C24B 53.5(8) y
C25B C22B C23B C24B 177.2(7) ?
C20B N7B C24B C23B 57.3(7) y
C19B N7B C24B C23B -177.4(6) ?
C22B C23B C24B N7B -56.9(8) y
N4B C16B C26B C27B -18.2(8) ?
C15B C16B C26B C27B 160.2(7) ?
N4B C16B C26B C31B 160.2(6) ?
C15B C16B C26B C31B -21.5(11) ?
C31B C26B C27B C28B -0.1(10) ?
C16B C26B C27B C28B 178.4(6) ?
C26B C27B C28B C29B 1.0(11) ?
C27B C28B C29B C30B -2.5(11) ?
C27B C28B C29B Br1B 178.4(5) ?
C28B C29B C30B C31B 3.2(12) ?
Br1B C29B C30B C31B -177.7(6) ?
C29B C30B C31B C26B -2.3(11) ?
C27B C26B C31B C30B 0.7(10) ?
C16B C26B C31B C30B -177.7(6) ?
