#------------------------------------------------------------------------------
#$Date: 2020-10-23 07:36:19 +0300 (Fri, 23 Oct 2020) $
#$Revision: 258573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/22/2022266.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_2022266
loop_
_publ_author_name
'Okezue, Mercy'
'Smith, Daniel'
'Zeller, Matthias'
'Byrn, Stephen R.'
'Smith, Pamela'
'Bogandowich-Knipp, Susan'
'Purcell, Dale K.'
'Clase, Kari L.'
_publ_section_title
;
 Crystal structures of salts of bedaquiline
;
_journal_coeditor_code           OV3143
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620013455
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C32 H32 Br N2 O2 +, C4 H3 O4 -'
_chemical_formula_moiety         'C32 H32 Br N2 O2 +, C4 H3 O4 -'
_chemical_formula_sum            'C36 H35 Br N2 O6'
_chemical_formula_weight         671.57
_chemical_name_common
;
Bedaqulinium 3-carboxyprop-2-enoate
;
_chemical_name_systematic
'[4-(6-Bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.1832(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4556(6)
_cell_length_b                   10.3205(3)
_cell_length_c                   20.1636(8)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.4334
_cell_measurement_theta_min      2.8516
_cell_volume                     3234.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015) and
shelXle (Hübschle et al.,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker D8 Quest diffractometer with PhotonII charge-integrating pixel
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            115858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.206
_diffrn_reflns_theta_min         2.245
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_correction_T_min  0.4377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS2016; Krause et al.,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.281
_refine_ls_abs_structure_details
;
Flack x determined using 7327 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.0144(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         24622
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0431
_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)+(0.0609P)²+0.4737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                18572
_reflns_number_total             24622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ov3143sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2022266
_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   0.588
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 Br1A 0.58678(3) 0.47935(4) 0.22528(2) 0.06533(14) Uani d 1 . .
O O1A 0.82483(12) -0.01085(19) 0.51792(10) 0.0278(3) Uani d 1 . .
H H1AB 0.828(2) 0.039(4) 0.485(2) 0.042 Uiso d 1 . .
O O2A 0.77472(16) 0.3652(3) 0.64605(13) 0.0484(6) Uani d 1 . .
O O3A 0.93472(13) 0.2628(2) 0.42487(10) 0.0344(4) Uani d 1 . .
O O4A 0.84664(14) 0.09248(19) 0.40198(9) 0.0349(4) Uani d 1 . .
O O5A 0.81194(14) 0.52568(19) 0.20888(11) 0.0350(4) Uani d 1 . .
H H5A 0.763(3) 0.555(4) 0.164(2) 0.052 Uiso d 1 . .
O O6A 0.76176(14) 0.3298(2) 0.16731(10) 0.0373(4) Uani d 1 . .
N N1A 1.03839(12) 0.1521(2) 0.53959(11) 0.0244(4) Uani d 1 . .
H H1AN 0.993(2) 0.179(4) 0.4961(19) 0.029 Uiso d 1 . .
N N2A 0.73312(15) 0.4780(3) 0.54157(16) 0.0405(6) Uani d 1 . .
C C1A 0.75797(15) 0.1203(3) 0.58725(12) 0.0253(4) Uani d 1 . .
H H1A 0.771592 0.149992 0.636934 0.030 Uiso calc 1 . .
C C2A 0.84239(15) 0.0560(2) 0.58297(13) 0.0239(4) Uani d 1 . .
C C3A 0.91264(15) 0.1580(2) 0.58576(14) 0.0262(4) Uani d 1 . .
H H3AA 0.892408 0.215552 0.544294 0.031 Uiso calc 1 . .
H H3AB 0.923897 0.211845 0.628457 0.031 Uiso calc 1 . .
C C4A 0.99581(16) 0.0896(3) 0.58663(15) 0.0314(5) Uani d 1 . .
H H4AA 1.036546 0.089161 0.635301 0.038 Uiso calc 1 . .
H H4AB 0.982420 -0.001652 0.571907 0.038 Uiso calc 1 . .
C C5A 1.0918(2) 0.2647(3) 0.57295(16) 0.0404(7) Uani d 1 . .
H H5AA 1.115756 0.304971 0.539441 0.061 Uiso calc 1 . .
H H5AB 1.138756 0.235812 0.614397 0.061 Uiso calc 1 . .
H H5AC 1.056186 0.327915 0.587129 0.061 Uiso calc 1 . .
C C6A 1.0901(2) 0.0563(3) 0.5157(2) 0.0441(7) Uani d 1 . .
H H6AA 1.051580 -0.006000 0.483812 0.066 Uiso calc 1 . .
H H6AB 1.128727 0.010308 0.556399 0.066 Uiso calc 1 . .
H H6AC 1.124180 0.101322 0.491018 0.066 Uiso calc 1 . .
C C7A 0.87611(15) -0.0436(3) 0.64224(14) 0.0283(5) Uani d 1 . .
C C8A 0.8828(2) -0.1710(3) 0.62370(17) 0.0364(6) Uani d 1 . .
H H8A 0.864922 -0.192956 0.575279 0.044 Uiso calc 1 . .
C C9A 0.9150(2) -0.2694(3) 0.6737(2) 0.0479(8) Uani d 1 . .
H H9A 0.918640 -0.355840 0.658637 0.058 Uiso calc 1 . .
C C10A 0.9408(2) -0.2416(4) 0.7432(2) 0.0483(8) Uani d 1 . .
H H10A 0.961810 -0.308627 0.776728 0.058 Uiso calc 1 . .
C C11A 0.93654(19) -0.1126(3) 0.76586(16) 0.0407(7) Uani d 1 . .
C C12A 0.9655(2) -0.0838(5) 0.83857(17) 0.0526(9) Uani d 1 . .
H H12A 0.986902 -0.151708 0.871500 0.063 Uiso calc 1 . .
C C13A 0.9633(3) 0.0384(5) 0.86202(19) 0.0597(11) Uani d 1 . .
H H13A 0.983221 0.055843 0.911000 0.072 Uiso calc 1 . .
C C14A 0.9313(2) 0.1395(4) 0.81378(16) 0.0479(8) Uani d 1 . .
H H14A 0.929246 0.225084 0.830529 0.058 Uiso calc 1 . .
C C15A 0.90318(19) 0.1164(3) 0.74297(15) 0.0357(6) Uani d 1 . .
H H15A 0.882490 0.186537 0.711397 0.043 Uiso calc 1 . .
C C16A 0.90432(16) -0.0111(3) 0.71559(14) 0.0316(5) Uani d 1 . .
C C17A 0.67859(15) 0.0327(3) 0.57224(13) 0.0277(5) Uani d 1 . .
C C18A 0.6128(2) 0.0787(4) 0.5946(2) 0.0497(8) Uani d 1 . .
H H18A 0.620591 0.157373 0.620373 0.060 Uiso calc 1 . .
C C19A 0.5355(2) 0.0117(4) 0.5799(2) 0.0569(10) Uani d 1 . .
H H19A 0.490525 0.046866 0.594292 0.068 Uiso calc 1 . .
C C20A 0.52354(19) -0.1032(4) 0.54536(18) 0.0475(8) Uani d 1 . .
H H20A 0.470901 -0.149129 0.535924 0.057 Uiso calc 1 . .
C C21A 0.5879(2) -0.1517(4) 0.52446(18) 0.0487(8) Uani d 1 . .
H H21A 0.580561 -0.232974 0.501099 0.058 Uiso calc 1 . .
C C22A 0.66510(19) -0.0831(4) 0.53697(17) 0.0461(8) Uani d 1 . .
H H22A 0.708730 -0.117411 0.520735 0.055 Uiso calc 1 . .
C C23A 0.73471(15) 0.2414(2) 0.54251(14) 0.0272(5) Uani d 1 . .
C C24A 0.70146(15) 0.2396(2) 0.47090(14) 0.0264(5) Uani d 1 . .
H H24A 0.689599 0.159083 0.446837 0.032 Uiso calc 1 . .
C C25A 0.68451(16) 0.3567(3) 0.43217(16) 0.0307(5) Uani d 1 . .
C C26A 0.64932(18) 0.3588(3) 0.35808(16) 0.0360(6) Uani d 1 . .
H H26A 0.635255 0.280285 0.332208 0.043 Uiso calc 1 . .
C C27A 0.6359(2) 0.4759(3) 0.32424(19) 0.0442(7) Uani d 1 . .
C C28A 0.6564(2) 0.5939(3) 0.3598(2) 0.0473(8) Uani d 1 . .
H H28A 0.648076 0.673357 0.334619 0.057 Uiso calc 1 . .
C C29A 0.68871(19) 0.5927(3) 0.4315(2) 0.0455(8) Uani d 1 . .
H H29A 0.702150 0.672378 0.456212 0.055 Uiso calc 1 . .
C C30A 0.70257(16) 0.4748(3) 0.46960(17) 0.0348(6) Uani d 1 . .
C C31A 0.74691(17) 0.3681(3) 0.57451(17) 0.0361(6) Uani d 1 . .
C C32A 0.7682(3) 0.4825(5) 0.6821(2) 0.0641(12) Uani d 1 . .
H H32A 0.800334 0.551543 0.668372 0.096 Uiso calc 1 . .
H H32B 0.792178 0.468439 0.732896 0.096 Uiso calc 1 . .
H H32C 0.707587 0.507649 0.669651 0.096 Uiso calc 1 . .
C C33A 0.87369(16) 0.1975(3) 0.38480(12) 0.0264(4) Uani d 1 . .
C C34A 0.82928(16) 0.2472(3) 0.31203(13) 0.0267(5) Uani d 1 . .
H H34A 0.779369 0.202920 0.283576 0.032 Uiso calc 1 . .
C C35A 0.85588(16) 0.3491(3) 0.28539(13) 0.0269(5) Uani d 1 . .
H H35A 0.907626 0.391592 0.311789 0.032 Uiso calc 1 . .
C C36A 0.80515(16) 0.3986(2) 0.21389(13) 0.0280(5) Uani d 1 . .
Br Br1B 0.03711(2) 0.42464(3) -0.28802(2) 0.04720(9) Uani d 1 . .
O O1B 0.33662(11) 0.00508(18) 0.02269(9) 0.0267(3) Uani d 1 . .
H H1B 0.327(2) 0.060(4) -0.013(2) 0.040 Uiso d 1 . .
O O2B 0.27505(14) 0.3816(2) 0.13215(11) 0.0392(5) Uani d 1 . .
O O3B 0.57136(13) 0.7488(3) 0.07837(11) 0.0460(6) Uani d 1 . .
O O4B 0.68777(12) 0.62216(19) 0.10440(9) 0.0294(4) Uani d 1 . .
O O5B 0.64680(14) 1.0698(2) 0.27053(14) 0.0453(5) Uani d 1 . .
O O6B 0.75267(14) 0.9246(2) 0.31105(10) 0.0398(5) Uani d 1 . .
H H6B 0.771(3) 0.989(5) 0.339(2) 0.060 Uiso d 1 . .
N N1B 0.53663(13) 0.1951(2) 0.04729(12) 0.0283(4) Uani d 1 . .
H H1BN 0.502(2) 0.191(4) 0.006(2) 0.034 Uiso d 1 . .
N N2B 0.22630(13) 0.4745(2) 0.02299(12) 0.0303(4) Uani d 1 . .
C C1B 0.25543(14) 0.1260(2) 0.08575(12) 0.0230(4) Uani d 1 . .
H H1BA 0.264502 0.161026 0.133894 0.028 Uiso calc 1 . .
C C2B 0.34548(14) 0.0737(2) 0.08604(12) 0.0229(4) Uani d 1 . .
C C3B 0.40925(15) 0.1858(3) 0.08942(14) 0.0267(5) Uani d 1 . .
H H3BA 0.387922 0.239023 0.046308 0.032 Uiso calc 1 . .
H H3BB 0.413490 0.242027 0.130194 0.032 Uiso calc 1 . .
C C4B 0.49810(15) 0.1312(3) 0.09628(14) 0.0294(5) Uani d 1 . .
H H4BA 0.536885 0.143220 0.145135 0.035 Uiso calc 1 . .
H H4BB 0.493009 0.036984 0.086459 0.035 Uiso calc 1 . .
C C5B 0.55983(19) 0.3328(3) 0.06465(17) 0.0405(6) Uani d 1 . .
H H5BA 0.576770 0.372420 0.026984 0.061 Uiso calc 1 . .
H H5BB 0.607907 0.337836 0.108886 0.061 Uiso calc 1 . .
H H5BC 0.510149 0.379233 0.069535 0.061 Uiso calc 1 . .
C C6B 0.61290(18) 0.1223(4) 0.04453(18) 0.0426(7) Uani d 1 . .
H H6BA 0.597246 0.031375 0.033235 0.064 Uiso calc 1 . .
H H6BB 0.658496 0.127597 0.090215 0.064 Uiso calc 1 . .
H H6BC 0.633488 0.159756 0.008298 0.064 Uiso calc 1 . .
C C7B 0.38230(15) -0.0216(3) 0.14727(13) 0.0262(4) Uani d 1 . .
C C8B 0.39567(17) -0.1480(3) 0.13133(16) 0.0331(5) Uani d 1 . .
H H8B 0.379285 -0.172851 0.083366 0.040 Uiso calc 1 . .
C C9B 0.4325(2) -0.2415(3) 0.18302(19) 0.0416(7) Uani d 1 . .
H H9B 0.440569 -0.327656 0.169875 0.050 Uiso calc 1 . .
C C10B 0.4565(2) -0.2081(3) 0.25186(19) 0.0447(8) Uani d 1 . .
H H10B 0.480564 -0.271730 0.286887 0.054 Uiso calc 1 . .
C C11B 0.44597(19) -0.0799(4) 0.27190(15) 0.0408(6) Uani d 1 . .
C C12B 0.4749(3) -0.0458(5) 0.34383(18) 0.0598(11) Uani d 1 . .
H H12B 0.499686 -0.110313 0.378138 0.072 Uiso calc 1 . .
C C13B 0.4677(3) 0.0782(6) 0.36478(18) 0.0675(12) Uani d 1 . .
H H13B 0.488485 0.100209 0.413208 0.081 Uiso calc 1 . .
C C14B 0.4294(3) 0.1732(4) 0.31411(18) 0.0557(9) Uani d 1 . .
H H14B 0.423864 0.259353 0.328671 0.067 Uiso calc 1 . .
C C15B 0.3998(2) 0.1431(3) 0.24405(15) 0.0378(6) Uani d 1 . .
H H15B 0.373284 0.208679 0.210960 0.045 Uiso calc 1 . .
C C16B 0.40786(17) 0.0161(3) 0.21970(14) 0.0312(5) Uani d 1 . .
C C17B 0.18258(14) 0.0260(2) 0.07173(12) 0.0240(4) Uani d 1 . .
C C18B 0.17658(17) -0.0904(3) 0.03616(16) 0.0362(6) Uani d 1 . .
H H18B 0.222145 -0.116942 0.020048 0.043 Uiso calc 1 . .
C C19B 0.10414(19) -0.1690(3) 0.02384(17) 0.0403(6) Uani d 1 . .
H H19B 0.101668 -0.249542 0.000471 0.048 Uiso calc 1 . .
C C20B 0.03663(18) -0.1320(3) 0.04485(16) 0.0375(6) Uani d 1 . .
H H20B -0.013176 -0.184875 0.035055 0.045 Uiso calc 1 . .
C C21B 0.0420(2) -0.0165(4) 0.0805(2) 0.0458(7) Uani d 1 . .
H H21B -0.004282 0.010201 0.095651 0.055 Uiso calc 1 . .
C C22B 0.11428(19) 0.0607(3) 0.09440(17) 0.0368(6) Uani d 1 . .
H H22B 0.117436 0.138935 0.119927 0.044 Uiso calc 1 . .
C C23B 0.22633(14) 0.2390(2) 0.03590(13) 0.0239(4) Uani d 1 . .
C C24B 0.18545(14) 0.2252(2) -0.03469(12) 0.0231(4) Uani d 1 . .
H H24B 0.170904 0.141171 -0.054186 0.028 Uiso calc 1 . .
C C25B 0.16467(14) 0.3353(2) -0.07890(13) 0.0245(4) Uani d 1 . .
C C26B 0.12002(16) 0.3252(3) -0.15184(14) 0.0270(5) Uani d 1 . .
H H26B 0.102173 0.243203 -0.173015 0.032 Uiso calc 1 . .
C C27B 0.10314(16) 0.4359(3) -0.19113(13) 0.0305(5) Uani d 1 . .
C C28B 0.13093(17) 0.5590(3) -0.16304(16) 0.0325(5) Uani d 1 . .
H H28B 0.120889 0.633205 -0.192502 0.039 Uiso calc 1 . .
C C29B 0.17314(16) 0.5698(3) -0.09175(16) 0.0321(5) Uani d 1 . .
H H29B 0.191820 0.652478 -0.071822 0.039 Uiso calc 1 . .
C C30B 0.18881(14) 0.4591(2) -0.04815(14) 0.0270(5) Uani d 1 . .
C C31B 0.24184(15) 0.3705(3) 0.06140(14) 0.0284(5) Uani d 1 . .
C C32B 0.2775(3) 0.5082(4) 0.1616(2) 0.0605(11) Uani d 1 . .
H H32D 0.312393 0.565497 0.143091 0.091 Uiso calc 1 . .
H H32E 0.302792 0.503171 0.212812 0.091 Uiso calc 1 . .
H H32F 0.218838 0.542620 0.149019 0.091 Uiso calc 1 . .
C C33B 0.64439(16) 0.7125(3) 0.11789(12) 0.0275(5) Uani d 1 . .
C C34B 0.68382(16) 0.7862(3) 0.18508(12) 0.0262(4) Uani d 1 . .
H H34B 0.740262 0.764391 0.214460 0.039(9) Uiso calc 1 . .
C C35B 0.64195(16) 0.8809(3) 0.20449(13) 0.0270(5) Uani d 1 . .
H H35B 0.583327 0.894093 0.177285 0.036(9) Uiso calc 1 . .
C C36B 0.67970(16) 0.9671(3) 0.26520(14) 0.0294(5) Uani 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'
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
_geom_angle_publ_flag
C2A O1A H1AB . . 112(3) ?
C31A O2A C32A . . 117.6(3) ?
C36A O5A H5A . . 107(3) ?
C5A N1A C6A . . 110.7(2) ?
C5A N1A C4A . . 112.5(2) ?
C6A N1A C4A . . 110.8(2) ?
C5A N1A H1AN . . 110(2) ?
C6A N1A H1AN . . 104(2) ?
C4A N1A H1AN . . 108(2) ?
C31A N2A C30A . . 117.5(3) ?
C23A C1A C17A . . 109.67(19) ?
C23A C1A C2A . . 111.83(19) ?
C17A C1A C2A . . 116.8(2) ?
C23A C1A H1A . . 105.9 ?
C17A C1A H1A . . 105.9 ?
C2A C1A H1A . . 105.9 ?
O1A C2A C7A . . 107.7(2) ?
O1A C2A C3A . . 106.58(19) ?
C7A C2A C3A . . 110.6(2) ?
O1A C2A C1A . . 109.90(19) ?
C7A C2A C1A . . 109.93(19) ?
C3A C2A C1A . . 112.0(2) ?
C4A C3A C2A . . 109.8(2) ?
C4A C3A H3AA . . 109.7 ?
C2A C3A H3AA . . 109.7 ?
C4A C3A H3AB . . 109.7 ?
C2A C3A H3AB . . 109.7 ?
H3AA C3A H3AB . . 108.2 ?
N1A C4A C3A . . 113.3(2) ?
N1A C4A H4AA . . 108.9 ?
C3A C4A H4AA . . 108.9 ?
N1A C4A H4AB . . 108.9 ?
C3A C4A H4AB . . 108.9 ?
H4AA C4A H4AB . . 107.7 ?
N1A C5A H5AA . . 109.5 ?
N1A C5A H5AB . . 109.5 ?
H5AA C5A H5AB . . 109.5 ?
N1A C5A H5AC . . 109.5 ?
H5AA C5A H5AC . . 109.5 ?
H5AB C5A H5AC . . 109.5 ?
N1A C6A H6AA . . 109.5 ?
N1A C6A H6AB . . 109.5 ?
H6AA C6A H6AB . . 109.5 ?
N1A C6A H6AC . . 109.5 ?
H6AA C6A H6AC . . 109.5 ?
H6AB C6A H6AC . . 109.5 ?
C8A C7A C16A . . 118.2(3) ?
C8A C7A C2A . . 117.8(2) ?
C16A C7A C2A . . 123.9(2) ?
C7A C8A C9A . . 122.6(3) ?
C7A C8A H8A . . 118.7 ?
C9A C8A H8A . . 118.7 ?
C10A C9A C8A . . 120.3(3) ?
C10A C9A H9A . . 119.9 ?
C8A C9A H9A . . 119.9 ?
C9A C10A C11A . . 120.1(3) ?
C9A C10A H10A . . 120.0 ?
C11A C10A H10A . . 120.0 ?
C12A C11A C10A . . 119.7(3) ?
C12A C11A C16A . . 120.0(3) ?
C10A C11A C16A . . 120.3(3) ?
C13A C12A C11A . . 121.3(3) ?
C13A C12A H12A . . 119.4 ?
C11A C12A H12A . . 119.4 ?
C12A C13A C14A . . 119.8(3) ?
C12A C13A H13A . . 120.1 ?
C14A C13A H13A . . 120.1 ?
C15A C14A C13A . . 120.9(4) ?
C15A C14A H14A . . 119.6 ?
C13A C14A H14A . . 119.6 ?
C14A C15A C16A . . 121.3(3) ?
C14A C15A H15A . . 119.3 ?
C16A C15A H15A . . 119.3 ?
C15A C16A C11A . . 116.6(3) ?
C15A C16A C7A . . 124.8(3) ?
C11A C16A C7A . . 118.5(3) ?
C22A C17A C18A . . 117.2(3) ?
C22A C17A C1A . . 126.7(2) ?
C18A C17A C1A . . 116.0(3) ?
C17A C18A C19A . . 121.2(4) ?
C17A C18A H18A . . 119.4 ?
C19A C18A H18A . . 119.4 ?
C20A C19A C18A . . 120.7(3) ?
C20A C19A H19A . . 119.6 ?
C18A C19A H19A . . 119.6 ?
C21A C20A C19A . . 119.1(3) ?
C21A C20A H20A . . 120.5 ?
C19A C20A H20A . . 120.5 ?
C20A C21A C22A . . 120.7(4) ?
C20A C21A H21A . . 119.6 ?
C22A C21A H21A . . 119.6 ?
C17A C22A C21A . . 121.1(3) ?
C17A C22A H22A . . 119.5 ?
C21A C22A H22A . . 119.5 ?
C24A C23A C31A . . 115.7(3) ?
C24A C23A C1A . . 123.6(2) ?
C31A C23A C1A . . 120.7(2) ?
C23A C24A C25A . . 120.7(2) ?
C23A C24A H24A . . 119.7 ?
C25A C24A H24A . . 119.7 ?
C30A C25A C26A . . 119.5(3) ?
C30A C25A C24A . . 118.2(3) ?
C26A C25A C24A . . 122.3(3) ?
C27A C26A C25A . . 118.9(3) ?
C27A C26A H26A . . 120.6 ?
C25A C26A H26A . . 120.6 ?
C26A C27A C28A . . 122.8(3) ?
C26A C27A Br1A . . 119.0(3) ?
C28A C27A Br1A . . 118.2(3) ?
C29A C28A C27A . . 118.6(3) ?
C29A C28A H28A . . 120.7 ?
C27A C28A H28A . . 120.7 ?
C28A C29A C30A . . 121.3(3) ?
C28A C29A H29A . . 119.4 ?
C30A C29A H29A . . 119.4 ?
N2A C30A C25A . . 121.7(3) ?
N2A C30A C29A . . 119.4(3) ?
C25A C30A C29A . . 118.9(3) ?
N2A C31A O2A . . 120.2(3) ?
N2A C31A C23A . . 126.1(3) ?
O2A C31A C23A . . 113.7(3) ?
O2A C32A H32A . . 109.5 ?
O2A C32A H32B . . 109.5 ?
H32A C32A H32B . . 109.5 ?
O2A C32A H32C . . 109.5 ?
H32A C32A H32C . . 109.5 ?
H32B C32A H32C . . 109.5 ?
O3A C33A O4A . . 124.3(2) ?
O3A C33A C34A . . 118.4(2) ?
O4A C33A C34A . . 117.4(2) ?
C35A C34A C33A . . 123.4(2) ?
C35A C34A H34A . . 118.3 ?
C33A C34A H34A . . 118.3 ?
C34A C35A C36A . . 120.6(2) ?
C34A C35A H35A . . 119.7 ?
C36A C35A H35A . . 119.7 ?
O6A C36A O5A . . 124.6(2) ?
O6A C36A C35A . . 123.3(2) ?
O5A C36A C35A . . 112.1(2) ?
C2B O1B H1B . . 111(3) ?
C31B O2B C32B . . 117.4(3) ?
C36B O6B H6B . . 105(3) ?
C6B N1B C5B . . 109.8(2) ?
C6B N1B C4B . . 110.6(2) ?
C5B N1B C4B . . 113.6(2) ?
C6B N1B H1BN . . 104(3) ?
C5B N1B H1BN . . 109(3) ?
C4B N1B H1BN . . 109(3) ?
C31B N2B C30B . . 117.4(2) ?
C23B C1B C17B . . 109.78(18) ?
C23B C1B C2B . . 111.04(18) ?
C17B C1B C2B . . 116.5(2) ?
C23B C1B H1BA . . 106.3 ?
C17B C1B H1BA . . 106.3 ?
C2B C1B H1BA . . 106.3 ?
O1B C2B C7B . . 107.4(2) ?
O1B C2B C3B . . 106.19(18) ?
C7B C2B C3B . . 111.09(19) ?
O1B C2B C1B . . 110.36(18) ?
C7B C2B C1B . . 110.11(18) ?
C3B C2B C1B . . 111.5(2) ?
C4B C3B C2B . . 110.0(2) ?
C4B C3B H3BA . . 109.7 ?
C2B C3B H3BA . . 109.7 ?
C4B C3B H3BB . . 109.7 ?
C2B C3B H3BB . . 109.7 ?
H3BA C3B H3BB . . 108.2 ?
N1B C4B C3B . . 112.3(2) ?
N1B C4B H4BA . . 109.2 ?
C3B C4B H4BA . . 109.2 ?
N1B C4B H4BB . . 109.2 ?
C3B C4B H4BB . . 109.2 ?
H4BA C4B H4BB . . 107.9 ?
N1B C5B H5BA . . 109.5 ?
N1B C5B H5BB . . 109.5 ?
H5BA C5B H5BB . . 109.5 ?
N1B C5B H5BC . . 109.5 ?
H5BA C5B H5BC . . 109.5 ?
H5BB C5B H5BC . . 109.5 ?
N1B C6B H6BA . . 109.5 ?
N1B C6B H6BB . . 109.5 ?
H6BA C6B H6BB . . 109.5 ?
N1B C6B H6BC . . 109.5 ?
H6BA C6B H6BC . . 109.5 ?
H6BB C6B H6BC . . 109.5 ?
C8B C7B C16B . . 118.6(2) ?
C8B C7B C2B . . 117.9(2) ?
C16B C7B C2B . . 123.3(2) ?
C7B C8B C9B . . 122.7(3) ?
C7B C8B H8B . . 118.6 ?
C9B C8B H8B . . 118.6 ?
C10B C9B C8B . . 119.7(3) ?
C10B C9B H9B . . 120.2 ?
C8B C9B H9B . . 120.2 ?
C9B C10B C11B . . 120.6(3) ?
C9B C10B H10B . . 119.7 ?
C11B C10B H10B . . 119.7 ?
C10B C11B C12B . . 119.7(3) ?
C10B C11B C16B . . 120.3(3) ?
C12B C11B C16B . . 120.0(4) ?
C13B C12B C11B . . 121.1(3) ?
C13B C12B H12B . . 119.5 ?
C11B C12B H12B . . 119.5 ?
C12B C13B C14B . . 119.5(3) ?
C12B C13B H13B . . 120.3 ?
C14B C13B H13B . . 120.3 ?
C15B C14B C13B . . 120.9(4) ?
C15B C14B H14B . . 119.6 ?
C13B C14B H14B . . 119.6 ?
C14B C15B C16B . . 121.6(3) ?
C14B C15B H15B . . 119.2 ?
C16B C15B H15B . . 119.2 ?
C15B C16B C11B . . 116.9(3) ?
C15B C16B C7B . . 125.0(2) ?
C11B C16B C7B . . 118.1(3) ?
C18B C17B C22B . . 117.7(2) ?
C18B C17B C1B . . 126.6(2) ?
C22B C17B C1B . . 115.6(2) ?
C17B C18B C19B . . 120.5(3) ?
C17B C18B H18B . . 119.8 ?
C19B C18B H18B . . 119.8 ?
C20B C19B C18B . . 121.1(3) ?
C20B C19B H19B . . 119.4 ?
C18B C19B H19B . . 119.4 ?
C19B C20B C21B . . 118.9(3) ?
C19B C20B H20B . . 120.6 ?
C21B C20B H20B . . 120.6 ?
C20B C21B C22B . . 120.5(3) ?
C20B C21B H21B . . 119.8 ?
C22B C21B H21B . . 119.8 ?
C21B C22B C17B . . 121.3(3) ?
C21B C22B H22B . . 119.3 ?
C17B C22B H22B . . 119.3 ?
C24B C23B C31B . . 115.9(2) ?
C24B C23B C1B . . 123.5(2) ?
C31B C23B C1B . . 120.5(2) ?
C23B C24B C25B . . 120.4(2) ?
C23B C24B H24B . . 119.8 ?
C25B C24B H24B . . 119.8 ?
C24B C25B C26B . . 122.1(2) ?
C24B C25B C30B . . 118.2(2) ?
C26B C25B C30B . . 119.7(2) ?
C27B C26B C25B . . 118.6(2) ?
C27B C26B H26B . . 120.7 ?
C25B C26B H26B . . 120.7 ?
C26B C27B C28B . . 123.1(2) ?
C26B C27B Br1B . . 118.9(2) ?
C28B C27B Br1B . . 118.0(2) ?
C29B C28B C27B . . 118.6(2) ?
C29B C28B H28B . . 120.7 ?
C27B C28B H28B . . 120.7 ?
C28B C29B C30B . . 120.6(3) ?
C28B C29B H29B . . 119.7 ?
C30B C29B H29B . . 119.7 ?
N2B C30B C29B . . 119.0(2) ?
N2B C30B C25B . . 121.8(2) ?
C29B C30B C25B . . 119.3(2) ?
N2B C31B O2B . . 119.4(2) ?
N2B C31B C23B . . 126.0(2) ?
O2B C31B C23B . . 114.7(2) ?
O2B C32B H32D . . 109.5 ?
O2B C32B H32E . . 109.5 ?
H32D C32B H32E . . 109.5 ?
O2B C32B H32F . . 109.5 ?
H32D C32B H32F . . 109.5 ?
H32E C32B H32F . . 109.5 ?
O4B C33B O3B . . 125.1(2) ?
O4B C33B C34B . . 117.6(2) ?
O3B C33B C34B . . 117.3(2) ?
C35B C34B C33B . . 121.8(2) ?
C35B C34B H34B . . 119.1 ?
C33B C34B H34B . . 119.1 ?
C34B C35B C36B . . 124.8(2) ?
C34B C35B H35B . . 117.6 ?
C36B C35B H35B . . 117.6 ?
O5B C36B O6B . . 123.8(3) ?
O5B C36B C35B . . 121.5(2) ?
O6B C36B C35B . . 114.6(2) ?
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
Br1A C27A . 1.891(4) ?
O1A C2A . 1.425(3) ?
O1A H1AB . 0.86(4) ?
O2A C31A . 1.363(4) ?
O2A C32A . 1.434(4) ?
O3A C33A . 1.258(3) ?
O4A C33A . 1.263(3) ?
O5A C36A . 1.323(3) ?
O5A H5A . 1.04(4) ?
O6A C36A . 1.206(3) ?
N1A C5A . 1.478(3) ?
N1A C6A . 1.485(4) ?
N1A C4A . 1.498(3) ?
N1A H1AN . 0.98(4) ?
N2A C31A . 1.296(4) ?
N2A C30A . 1.371(4) ?
C1A C23A . 1.514(4) ?
C1A C17A . 1.535(3) ?
C1A C2A . 1.568(3) ?
C1A H1A . 1.0000 ?
C2A C7A . 1.535(4) ?
C2A C3A . 1.551(3) ?
C3A C4A . 1.535(3) ?
C3A H3AA . 0.9900 ?
C3A H3AB . 0.9900 ?
C4A H4AA . 0.9900 ?
C4A H4AB . 0.9900 ?
C5A H5AA . 0.9800 ?
C5A H5AB . 0.9800 ?
C5A H5AC . 0.9800 ?
C6A H6AA . 0.9800 ?
C6A H6AB . 0.9800 ?
C6A H6AC . 0.9800 ?
C7A C8A . 1.381(4) ?
C7A C16A . 1.437(4) ?
C8A C9A . 1.406(4) ?
C8A H8A . 0.9500 ?
C9A C10A . 1.355(6) ?
C9A H9A . 0.9500 ?
C10A C11A . 1.417(6) ?
C10A H10A . 0.9500 ?
C11A C12A . 1.416(5) ?
C11A C16A . 1.432(4) ?
C12A C13A . 1.351(7) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.406(6) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.369(4) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.430(5) ?
C15A H15A . 0.9500 ?
C17A C22A . 1.371(4) ?
C17A C18A . 1.387(4) ?
C18A C19A . 1.391(5) ?
C18A H18A . 0.9500 ?
C19A C20A . 1.357(6) ?
C19A H19A . 0.9500 ?
C20A C21A . 1.357(5) ?
C20A H20A . 0.9500 ?
C21A C22A . 1.403(4) ?
C21A H21A . 0.9500 ?
C22A H22A . 0.9500 ?
C23A C24A . 1.366(4) ?
C23A C31A . 1.443(4) ?
C24A C25A . 1.415(4) ?
C24A H24A . 0.9500 ?
C25A C30A . 1.413(4) ?
C25A C26A . 1.414(4) ?
C26A C27A . 1.370(4) ?
C26A H26A . 0.9500 ?
C27A C28A . 1.397(5) ?
C28A C29A . 1.366(6) ?
C28A H28A . 0.9500 ?
C29A C30A . 1.417(5) ?
C29A H29A . 0.9500 ?
C32A H32A . 0.9800 ?
C32A H32B . 0.9800 ?
C32A H32C . 0.9800 ?
C33A C34A . 1.498(3) ?
C34A C35A . 1.320(4) ?
C34A H34A . 0.9500 ?
C35A C36A . 1.498(3) ?
C35A H35A . 0.9500 ?
Br1B C27B . 1.902(3) ?
O1B C2B . 1.425(3) ?
O1B H1B . 0.89(4) ?
O2B C31B . 1.354(3) ?
O2B C32B . 1.430(4) ?
O3B C33B . 1.261(3) ?
O4B C33B . 1.257(3) ?
O5B C36B . 1.211(3) ?
O6B C36B . 1.326(3) ?
O6B H6B . 0.86(5) ?
N1B C6B . 1.479(4) ?
N1B C5B . 1.484(4) ?
N1B C4B . 1.491(3) ?
N1B H1BN . 0.85(4) ?
N2B C31B . 1.299(4) ?
N2B C30B . 1.372(4) ?
C1B C23B . 1.511(3) ?
C1B C17B . 1.536(3) ?
C1B C2B . 1.576(3) ?
C1B H1BA . 1.0000 ?
C2B C7B . 1.539(3) ?
C2B C3B . 1.548(3) ?
C3B C4B . 1.530(3) ?
C3B H3BA . 0.9900 ?
C3B H3BB . 0.9900 ?
C4B H4BA . 0.9900 ?
C4B H4BB . 0.9900 ?
C5B H5BA . 0.9800 ?
C5B H5BB . 0.9800 ?
C5B H5BC . 0.9800 ?
C6B H6BA . 0.9800 ?
C6B H6BB . 0.9800 ?
C6B H6BC . 0.9800 ?
C7B C8B . 1.378(4) ?
C7B C16B . 1.434(4) ?
C8B C9B . 1.403(4) ?
C8B H8B . 0.9500 ?
C9B C10B . 1.357(5) ?
C9B H9B . 0.9500 ?
C10B C11B . 1.411(6) ?
C10B H10B . 0.9500 ?
C11B C12B . 1.414(5) ?
C11B C16B . 1.432(4) ?
C12B C13B . 1.365(7) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.407(6) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.370(4) ?
C14B H14B . 0.9500 ?
C15B C16B . 1.421(4) ?
C15B H15B . 0.9500 ?
C17B C18B . 1.387(4) ?
C17B C22B . 1.392(3) ?
C18B C19B . 1.395(4) ?
C18B H18B . 0.9500 ?
C19B C20B . 1.367(4) ?
C19B H19B . 0.9500 ?
C20B C21B . 1.380(5) ?
C20B H20B . 0.9500 ?
C21B C22B . 1.381(4) ?
C21B H21B . 0.9500 ?
C22B H22B . 0.9500 ?
C23B C24B . 1.367(3) ?
C23B C31B . 1.444(3) ?
C24B C25B . 1.415(3) ?
C24B H24B . 0.9500 ?
C25B C26B . 1.415(4) ?
C25B C30B . 1.419(4) ?
C26B C27B . 1.366(4) ?
C26B H26B . 0.9500 ?
C27B C28B . 1.404(4) ?
C28B C29B . 1.380(4) ?
C28B H28B . 0.9500 ?
C29B C30B . 1.413(4) ?
C29B H29B . 0.9500 ?
C32B H32D . 0.9800 ?
C32B H32E . 0.9800 ?
C32B H32F . 0.9800 ?
C33B C34B . 1.502(3) ?
C34B C35B . 1.327(4) ?
C34B H34B . 0.9500 ?
C35B C36B . 1.476(4) ?
C35B H35B . 0.9500 ?
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
O1A H1AB O4A . 0.86(4) 1.88(4) 2.699(3) 159(4) yes
O5A H5A O4B . 1.04(4) 1.58(4) 2.603(3) 169(4) yes
N1A H1AN O3A . 0.98(4) 1.68(4) 2.641(3) 163(3) yes
C1A H1A O2A . 1.00 2.23 2.767(3) 112.3 yes
C3A H3AB Br1B 1_656 0.99 3.01 3.850(3) 143.2 yes
C5A H5AA O1A 2_756 0.98 2.58 3.501(3) 156.9 yes
C5A H5AC Br1B 1_656 0.98 2.82 3.612(3) 138.5 yes
C26A H26A O5B 1_545 0.95 2.54 3.459(4) 162.5 yes
C34A H34A O5B 1_545 0.95 2.52 3.379(3) 150.8 yes
O1B H1B O4B 2_645 0.89(4) 1.88(4) 2.741(3) 160(4) yes
O6B H6B O4A 1_565 0.86(5) 1.80(5) 2.625(3) 159(4) yes
N1B H1BN O3B 2_645 0.85(4) 1.83(4) 2.632(3) 158(4) yes
C5B H5BA O1B 2_655 0.98 2.42 3.337(4) 156.0 yes
C5B H5BB Br1A . 0.98 2.88 3.468(3) 119.4 yes
C5B H5BB O6A . 0.98 2.42 3.287(4) 147.6 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C23A C1A C2A O1A . . . . -76.0(3) ?
C17A C1A C2A O1A . . . . 51.5(3) ?
C23A C1A C2A C7A . . . . 165.5(2) ?
C17A C1A C2A C7A . . . . -67.0(3) ?
C23A C1A C2A C3A . . . . 42.2(3) ?
C17A C1A C2A C3A . . . . 169.7(2) ?
O1A C2A C3A C4A . . . . -63.8(3) ?
C7A C2A C3A C4A . . . . 53.1(3) ?
C1A C2A C3A C4A . . . . 176.0(2) ?
C5A N1A C4A C3A . . . . 82.3(3) ?
C6A N1A C4A C3A . . . . -153.2(2) ?
C2A C3A C4A N1A . . . . 137.2(2) ?
O1A C2A C7A C8A . . . . -0.2(3) ?
C3A C2A C7A C8A . . . . -116.3(3) ?
C1A C2A C7A C8A . . . . 119.5(2) ?
O1A C2A C7A C16A . . . . 177.1(2) ?
C3A C2A C7A C16A . . . . 61.0(3) ?
C1A C2A C7A C16A . . . . -63.1(3) ?
C16A C7A C8A C9A . . . . 0.8(4) ?
C2A C7A C8A C9A . . . . 178.3(3) ?
C7A C8A C9A C10A . . . . 0.2(5) ?
C8A C9A C10A C11A . . . . -0.8(5) ?
C9A C10A C11A C12A . . . . -178.6(3) ?
C9A C10A C11A C16A . . . . 0.5(5) ?
C10A C11A C12A C13A . . . . 179.2(4) ?
C16A C11A C12A C13A . . . . 0.2(5) ?
C11A C12A C13A C14A . . . . 0.3(6) ?
C12A C13A C14A C15A . . . . -0.7(6) ?
C13A C14A C15A C16A . . . . 0.7(5) ?
C14A C15A C16A C11A . . . . -0.2(4) ?
C14A C15A C16A C7A . . . . -179.9(3) ?
C12A C11A C16A C15A . . . . -0.2(4) ?
C10A C11A C16A C15A . . . . -179.3(3) ?
C12A C11A C16A C7A . . . . 179.5(3) ?
C10A C11A C16A C7A . . . . 0.4(4) ?
C8A C7A C16A C15A . . . . 178.6(3) ?
C2A C7A C16A C15A . . . . 1.3(4) ?
C8A C7A C16A C11A . . . . -1.1(4) ?
C2A C7A C16A C11A . . . . -178.4(2) ?
C23A C1A C17A C22A . . . . 108.7(3) ?
C2A C1A C17A C22A . . . . -19.8(4) ?
C23A C1A C17A C18A . . . . -68.6(3) ?
C2A C1A C17A C18A . . . . 162.8(3) ?
C22A C17A C18A C19A . . . . -1.8(5) ?
C1A C17A C18A C19A . . . . 175.8(3) ?
C17A C18A C19A C20A . . . . 2.3(6) ?
C18A C19A C20A C21A . . . . -0.7(6) ?
C19A C20A C21A C22A . . . . -1.3(6) ?
C18A C17A C22A C21A . . . . -0.2(5) ?
C1A C17A C22A C21A . . . . -177.6(3) ?
C20A C21A C22A C17A . . . . 1.8(6) ?
C17A C1A C23A C24A . . . . -57.4(3) ?
C2A C1A C23A C24A . . . . 73.8(3) ?
C17A C1A C23A C31A . . . . 122.5(2) ?
C2A C1A C23A C31A . . . . -106.3(3) ?
C31A C23A C24A C25A . . . . 2.7(3) ?
C1A C23A C24A C25A . . . . -177.3(2) ?
C23A C24A C25A C30A . . . . -0.3(3) ?
C23A C24A C25A C26A . . . . -179.3(2) ?
C30A C25A C26A C27A . . . . 1.8(4) ?
C24A C25A C26A C27A . . . . -179.1(3) ?
C25A C26A C27A C28A . . . . 0.8(4) ?
C25A C26A C27A Br1A . . . . -178.82(19) ?
C26A C27A C28A C29A . . . . -2.2(4) ?
Br1A C27A C28A C29A . . . . 177.4(2) ?
C27A C28A C29A C30A . . . . 0.9(4) ?
C31A N2A C30A C25A . . . . 1.5(4) ?
C31A N2A C30A C29A . . . . -178.4(2) ?
C26A C25A C30A N2A . . . . 177.1(2) ?
C24A C25A C30A N2A . . . . -2.1(4) ?
C26A C25A C30A C29A . . . . -3.0(3) ?
C24A C25A C30A C29A . . . . 177.9(2) ?
C28A C29A C30A N2A . . . . -178.4(3) ?
C28A C29A C30A C25A . . . . 1.7(4) ?
C30A N2A C31A O2A . . . . -178.0(2) ?
C30A N2A C31A C23A . . . . 1.3(4) ?
C32A O2A C31A N2A . . . . 14.6(4) ?
C32A O2A C31A C23A . . . . -164.7(3) ?
C24A C23A C31A N2A . . . . -3.5(4) ?
C1A C23A C31A N2A . . . . 176.6(2) ?
C24A C23A C31A O2A . . . . 175.9(2) ?
C1A C23A C31A O2A . . . . -4.1(3) ?
O3A C33A C34A C35A . . . . 6.7(4) ?
O4A C33A C34A C35A . . . . -173.8(3) ?
C33A C34A C35A C36A . . . . -176.1(2) ?
C34A C35A C36A O6A . . . . -30.1(4) ?
C34A C35A C36A O5A . . . . 148.2(3) ?
C23B C1B C2B O1B . . . . -73.1(2) ?
C17B C1B C2B O1B . . . . 53.6(3) ?
C23B C1B C2B C7B . . . . 168.5(2) ?
C17B C1B C2B C7B . . . . -64.8(3) ?
C23B C1B C2B C3B . . . . 44.7(3) ?
C17B C1B C2B C3B . . . . 171.38(19) ?
O1B C2B C3B C4B . . . . -64.8(2) ?
C7B C2B C3B C4B . . . . 51.7(3) ?
C1B C2B C3B C4B . . . . 174.92(19) ?
C6B N1B C4B C3B . . . . -168.1(2) ?
C5B N1B C4B C3B . . . . 67.9(3) ?
C2B C3B C4B N1B . . . . 133.7(2) ?
O1B C2B C7B C8B . . . . -2.6(3) ?
C3B C2B C7B C8B . . . . -118.3(2) ?
C1B C2B C7B C8B . . . . 117.6(2) ?
O1B C2B C7B C16B . . . . 173.7(2) ?
C3B C2B C7B C16B . . . . 58.0(3) ?
C1B C2B C7B C16B . . . . -66.1(3) ?
C16B C7B C8B C9B . . . . 0.6(4) ?
C2B C7B C8B C9B . . . . 177.1(2) ?
C7B C8B C9B C10B . . . . -0.1(4) ?
C8B C9B C10B C11B . . . . -1.0(5) ?
C9B C10B C11B C12B . . . . -177.2(3) ?
C9B C10B C11B C16B . . . . 1.5(5) ?
C10B C11B C12B C13B . . . . 178.2(4) ?
C16B C11B C12B C13B . . . . -0.5(6) ?
C11B C12B C13B C14B . . . . 1.3(7) ?
C12B C13B C14B C15B . . . . -0.6(7) ?
C13B C14B C15B C16B . . . . -1.0(6) ?
C14B C15B C16B C11B . . . . 1.8(5) ?
C14B C15B C16B C7B . . . . -176.9(3) ?
C10B C11B C16B C15B . . . . -179.8(3) ?
C12B C11B C16B C15B . . . . -1.1(4) ?
C10B C11B C16B C7B . . . . -0.9(4) ?
C12B C11B C16B C7B . . . . 177.8(3) ?
C8B C7B C16B C15B . . . . 178.6(3) ?
C2B C7B C16B C15B . . . . 2.4(4) ?
C8B C7B C16B C11B . . . . -0.1(4) ?
C2B C7B C16B C11B . . . . -176.4(2) ?
C23B C1B C17B C18B . . . . 103.0(3) ?
C2B C1B C17B C18B . . . . -24.3(3) ?
C23B C1B C17B C22B . . . . -73.6(3) ?
C2B C1B C17B C22B . . . . 159.1(2) ?
C22B C17B C18B C19B . . . . 0.1(4) ?
C1B C17B C18B C19B . . . . -176.4(3) ?
C17B C18B C19B C20B . . . . 1.6(5) ?
C18B C19B C20B C21B . . . . -1.8(5) ?
C19B C20B C21B C22B . . . . 0.3(5) ?
C20B C21B C22B C17B . . . . 1.4(5) ?
C18B C17B C22B C21B . . . . -1.6(4) ?
C1B C17B C22B C21B . . . . 175.3(3) ?
C17B C1B C23B C24B . . . . -46.9(3) ?
C2B C1B C23B C24B . . . . 83.4(3) ?
C17B C1B C23B C31B . . . . 133.8(2) ?
C2B C1B C23B C31B . . . . -95.9(3) ?
C31B C23B C24B C25B . . . . 3.2(3) ?
C1B C23B C24B C25B . . . . -176.1(2) ?
C23B C24B C25B C26B . . . . -178.0(2) ?
C23B C24B C25B C30B . . . . 1.2(3) ?
C24B C25B C26B C27B . . . . -179.3(2) ?
C30B C25B C26B C27B . . . . 1.6(3) ?
C25B C26B C27B C28B . . . . 2.5(4) ?
C25B C26B C27B Br1B . . . . -176.19(17) ?
C26B C27B C28B C29B . . . . -3.7(4) ?
Br1B C27B C28B C29B . . . . 175.05(19) ?
C27B C28B C29B C30B . . . . 0.7(4) ?
C31B N2B C30B C29B . . . . -178.3(2) ?
C31B N2B C30B C25B . . . . 2.3(3) ?
C28B C29B C30B N2B . . . . -176.1(2) ?
C28B C29B C30B C25B . . . . 3.3(4) ?
C24B C25B C30B N2B . . . . -4.2(3) ?
C26B C25B C30B N2B . . . . 175.0(2) ?
C24B C25B C30B C29B . . . . 176.4(2) ?
C26B C25B C30B C29B . . . . -4.4(3) ?
C30B N2B C31B O2B . . . . -176.9(2) ?
C30B N2B C31B C23B . . . . 2.6(4) ?
C32B O2B C31B N2B . . . . 10.6(4) ?
C32B O2B C31B C23B . . . . -169.0(3) ?
C24B C23B C31B N2B . . . . -5.4(4) ?
C1B C23B C31B N2B . . . . 173.9(2) ?
C24B C23B C31B O2B . . . . 174.1(2) ?
C1B C23B C31B O2B . . . . -6.6(3) ?
O4B C33B C34B C35B . . . . -178.3(3) ?
O3B C33B C34B C35B . . . . 3.8(4) ?
C33B C34B C35B C36B . . . . -172.7(2) ?
C34B C35B C36B O5B . . . . 161.3(3) ?
C34B C35B C36B O6B . . . . -16.6(4) ?

_cod_database_fobs_code 2022266
