#------------------------------------------------------------------------------
#$Date: 2021-01-20 01:59:51 +0200 (Wed, 20 Jan 2021) $
#$Revision: 261059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135516.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_4135516
loop_
_publ_author_name
'Li, Jun'
'Daniliuc, Constantin G.'
'Kartha, Kalathil K.'
'Fernández, Gustavo'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Introducing the Dihydro-1,3-azaboroles: Convenient Entry by a
 Three-Component Reaction, Synthetic and Photophysical Application
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c12236
_journal_year                    2021
_chemical_formula_sum            'C27.5 H20.5 B F9 N'
_chemical_formula_weight         546.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2016.1-0'
_cell_angle_alpha                110.309(2)
_cell_angle_beta                 97.196(2)
_cell_angle_gamma                100.853(2)
_cell_formula_units_Z            4
_cell_length_a                   11.7841(3)
_cell_length_b                   14.7106(5)
_cell_length_c                   15.8655(5)
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      66.5522
_cell_measurement_theta_min      3.3077
_cell_volume                     2478.35(14)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37024
_diffrn_reflns_theta_full        66.67
_diffrn_reflns_theta_max         66.67
_diffrn_reflns_theta_min         3.90
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         8689
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0764P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                5636
_reflns_number_total             8689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c12236_si_004.cif
_cod_data_source_block           erk9760
_cod_original_formula_sum        'C27.50 H20.50 B F9 N'
_cod_database_code               4135516
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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1A 0.6715(3) 0.7957(3) 0.0674(2) 0.0316(7) Uani d . . . 1.0 . .
N N1A 0.7171(2) 0.63858(18) 0.00126(16) 0.0285(5) Uani d . . . 1.0 . .
C C1A 0.7328(2) 0.6665(2) 0.09426(19) 0.0256(6) Uani d . . . 1.0 . .
C C2A 0.7077(2) 0.7573(2) 0.1383(2) 0.0293(6) Uani d . . . 1.0 . .
H H2A 0.7128 0.7892 0.2025 0.035 Uiso calc U . R 1.0 . .
C C3A 0.6805(3) 0.7162(2) -0.0267(2) 0.0320(7) Uani d . . . 1.0 . .
H H3A1 0.6034 0.6889 -0.0704 0.038 Uiso calc U . R 1.0 . .
H H3A2 0.7402 0.7454 -0.055 0.038 Uiso calc U . R 1.0 . .
C C11A 0.7700(2) 0.6006(2) 0.13926(19) 0.0259(6) Uani d . . . 1.0 . .
C C12A 0.8447(2) 0.6446(2) 0.2261(2) 0.0309(7) Uani d . . . 1.0 . .
H H12A 0.8737 0.7153 0.2537 0.037 Uiso calc U . R 1.0 . .
C C13A 0.8767(2) 0.5858(2) 0.2720(2) 0.0312(7) Uani d . . . 1.0 . .
H H13A 0.9276 0.6163 0.3309 0.037 Uiso calc U . R 1.0 . .
C C14A 0.8352(2) 0.4832(2) 0.2327(2) 0.0306(7) Uani d . . . 1.0 . .
H H14A 0.8575 0.4429 0.2643 0.037 Uiso calc U . R 1.0 . .
C C15A 0.7602(2) 0.4387(2) 0.1464(2) 0.0301(6) Uani d . . . 1.0 . .
H H15A 0.7308 0.3681 0.1193 0.036 Uiso calc U . R 1.0 . .
C C16A 0.7288(2) 0.4969(2) 0.10015(19) 0.0270(6) Uani d . . . 1.0 . .
H H16A 0.6785 0.4659 0.041 0.032 Uiso calc U . R 1.0 . .
C C21A 0.7635(2) 0.5627(2) -0.05882(19) 0.0264(6) Uani d . . . 1.0 . .
C C22A 0.6860(2) 0.4759(2) -0.12278(19) 0.0263(6) Uani d . . . 1.0 . .
C C23A 0.7329(2) 0.4018(2) -0.17755(19) 0.0290(6) Uani d . . . 1.0 . .
H H23A 0.6816 0.3416 -0.2218 0.035 Uiso calc U . R 1.0 . .
C C24A 0.8547(2) 0.4156(2) -0.1676(2) 0.0308(7) Uani d . . . 1.0 . .
H H24A 0.8861 0.3638 -0.2037 0.037 Uiso calc U . R 1.0 . .
C C25A 0.9301(2) 0.5036(2) -0.1060(2) 0.0304(7) Uani d . . . 1.0 . .
H H25A 1.0129 0.5126 -0.1014 0.036 Uiso calc U . R 1.0 . .
C C26A 0.8865(2) 0.5799(2) -0.05024(19) 0.0272(6) Uani d . . . 1.0 . .
C C27A 0.5541(2) 0.4601(2) -0.1323(2) 0.0329(7) Uani d . . . 1.0 . .
H H27A 0.5346 0.478 -0.0713 0.049 Uiso calc U . R 1.0 . .
H H27B 0.5153 0.3896 -0.1695 0.049 Uiso calc U . R 1.0 . .
H H27C 0.5267 0.5023 -0.1624 0.049 Uiso calc U . R 1.0 . .
C C28A 0.9698(3) 0.6767(2) 0.0158(2) 0.0355(7) Uani d . . . 1.0 . .
H H28A 1.0495 0.6791 0.0034 0.053 Uiso calc U . R 1.0 . .
H H28B 0.9708 0.681 0.0789 0.053 Uiso calc U . R 1.0 . .
H H28C 0.9433 0.7331 0.0079 0.053 Uiso calc U . R 1.0 . .
C C31A 0.6292(3) 0.8960(2) 0.0846(2) 0.0315(7) Uani d . . . 1.0 . .
C C32A 0.5171(3) 0.9031(2) 0.1034(2) 0.0313(7) Uani d . . . 1.0 . .
C C33A 0.4834(3) 0.9931(2) 0.1326(2) 0.0352(7) Uani d . . . 1.0 . .
H H33A 0.4072 0.9946 0.146 0.042 Uiso calc U . R 1.0 . .
C C34A 0.5619(3) 1.0799(2) 0.1418(2) 0.0380(8) Uani d . . . 1.0 . .
C C35A 0.6710(3) 1.0764(2) 0.1188(2) 0.0398(8) Uani d . . . 1.0 . .
H H35A 0.7236 1.1358 0.1224 0.048 Uiso calc U . R 1.0 . .
C C36A 0.7039(3) 0.9864(2) 0.0906(2) 0.0351(7) Uani d . . . 1.0 . .
C C37A 0.4275(3) 0.8123(2) 0.0977(2) 0.0356(7) Uani d . . . 1.0 . .
F F1A 0.43942(15) 0.72667(13) 0.03789(12) 0.0397(4) Uani d U . . 1.0 . .
F F2A 0.4336(2) 0.80217(15) 0.17883(14) 0.0584(6) Uani d U . . 1.0 . .
F F3A 0.31675(16) 0.81672(16) 0.07128(18) 0.0634(6) Uani d U . . 1.0 . .
C C38A 0.5333(3) 1.1788(3) 0.1807(3) 0.0499(9) Uani d U . D 1.0 . .
F F4A 0.5643(14) 1.2208(6) 0.2691(4) 0.076(3) Uani d U P D 0.59(2) A 1
F F5A 0.4104(6) 1.1660(6) 0.1624(9) 0.062(2) Uani d U P D 0.59(2) A 1
F F6A 0.5727(13) 1.2403(14) 0.1417(11) 0.046(3) Uani d U P D 0.59(2) A 1
F F4C 0.6255(17) 1.2406(9) 0.2592(9) 0.083(4) Uani d U P D 0.41(2) A 2
F F5C 0.4375(15) 1.1816(9) 0.2091(15) 0.082(4) Uani d U P D 0.41(2) A 2
F F6C 0.549(2) 1.233(2) 0.1284(15) 0.040(3) Uani d U P D 0.41(2) A 2
C C39A 0.8231(3) 0.9870(3) 0.0660(3) 0.0473(9) Uani d . . D 1.0 . .
F F7A 0.8926(4) 1.0772(3) 0.0896(6) 0.0843(17) Uani d U P D 0.864(14) B 1
F F8A 0.8105(3) 0.9416(5) -0.0269(2) 0.0659(14) Uani d U P D 0.864(14) B 1
F F9A 0.8820(5) 0.9356(4) 0.1011(4) 0.0561(13) Uani d U P D 0.864(14) B 1
F F7C 0.895(2) 1.0719(16) 0.1353(18) 0.068(7) Uani d U P D 0.136(14) B 2
F F8C 0.8320(17) 1.005(3) -0.0079(16) 0.058(7) Uani d U P D 0.136(14) B 2
F F9C 0.873(3) 0.9161(16) 0.071(2) 0.037(6) Uani d U P D 0.136(14) B 2
B B1B 0.5102(3) 0.7011(3) 0.4375(2) 0.0314(7) Uani d . . . 1.0 . .
N N1B 0.6440(2) 0.85187(18) 0.44798(16) 0.0296(5) Uani d . . . 1.0 . .
C C1B 0.6439(2) 0.8505(2) 0.53374(19) 0.0267(6) Uani d . . . 1.0 . .
C C2B 0.5682(2) 0.7670(2) 0.5344(2) 0.0292(6) Uani d . . . 1.0 . .
H H2B 0.5552 0.7538 0.5874 0.035 Uiso calc U . R 1.0 . .
C C3B 0.5660(3) 0.7582(2) 0.3784(2) 0.0327(7) Uani d . . . 1.0 . .
H H3B1 0.6115 0.7187 0.3382 0.039 Uiso calc U . R 1.0 . .
H H3B2 0.5039 0.7722 0.34 0.039 Uiso calc U . R 1.0 . .
C C11B 0.7182(2) 0.9344(2) 0.61683(19) 0.0275(6) Uani d . . . 1.0 . .
C C12B 0.7651(3) 0.9123(2) 0.6905(2) 0.0340(7) Uani d . . . 1.0 . .
H H12B 0.751 0.8447 0.6857 0.041 Uiso calc U . R 1.0 . .
C C13B 0.8325(3) 0.9885(3) 0.7707(2) 0.0379(7) Uani d . . . 1.0 . .
H H13B 0.8657 0.9728 0.8201 0.046 Uiso calc U . R 1.0 . .
C C14B 0.8515(3) 1.0876(3) 0.7790(2) 0.0388(8) Uani d . . . 1.0 . .
H H14B 0.8967 1.1398 0.8342 0.047 Uiso calc U . R 1.0 . .
C C15B 0.8040(3) 1.1097(2) 0.7064(2) 0.0371(7) Uani d . . . 1.0 . .
H H15B 0.8164 1.1775 0.712 0.044 Uiso calc U . R 1.0 . .
C C16B 0.7385(2) 1.0337(2) 0.6253(2) 0.0304(6) Uani d . . . 1.0 . .
H H16B 0.7074 1.0496 0.5754 0.036 Uiso calc U . R 1.0 . .
C C21B 0.7301(2) 0.9118(2) 0.41920(19) 0.0296(6) Uani d . . . 1.0 . .
C C22B 0.8430(3) 0.8942(2) 0.4205(2) 0.0356(7) Uani d . . . 1.0 . .
C C23B 0.9207(3) 0.9470(3) 0.3839(2) 0.0441(9) Uani d . . . 1.0 . .
H H23B 0.9978 0.9367 0.3835 0.053 Uiso calc U . R 1.0 . .
C C24B 0.8877(3) 1.0138(3) 0.3483(2) 0.0466(9) Uani d . . . 1.0 . .
H H24B 0.9418 1.0487 0.3236 0.056 Uiso calc U . R 1.0 . .
C C25B 0.7758(3) 1.0300(3) 0.3486(2) 0.0407(8) Uani d . . . 1.0 . .
H H25B 0.7537 1.0763 0.3244 0.049 Uiso calc U . R 1.0 . .
C C26B 0.6952(3) 0.9788(2) 0.3840(2) 0.0330(7) Uani d . . . 1.0 . .
C C27B 0.8785(3) 0.8210(3) 0.4579(2) 0.0420(8) Uani d . . . 1.0 . .
H H27D 0.8827 0.8461 0.5244 0.063 Uiso calc U . R 1.0 . .
H H27E 0.956 0.8124 0.4455 0.063 Uiso calc U . R 1.0 . .
H H27F 0.82 0.7564 0.4285 0.063 Uiso calc U . R 1.0 . .
C C28B 0.5740(3) 0.9979(2) 0.3838(2) 0.0384(7) Uani d . . . 1.0 . .
H H28D 0.5152 0.939 0.3389 0.058 Uiso calc U . R 1.0 . .
H H28E 0.5715 1.0559 0.3672 0.058 Uiso calc U . R 1.0 . .
H H28F 0.5563 1.0113 0.445 0.058 Uiso calc U . R 1.0 . .
C C31B 0.4102(2) 0.6004(2) 0.3964(2) 0.0290(6) Uani d . . . 1.0 . .
C C32B 0.2894(2) 0.6009(2) 0.3913(2) 0.0275(6) Uani d . . . 1.0 . .
C C33B 0.1988(2) 0.5142(2) 0.3489(2) 0.0295(6) Uani d . . . 1.0 . .
H H33B 0.1189 0.5177 0.3463 0.035 Uiso calc U . R 1.0 . .
C C34B 0.2254(2) 0.4225(2) 0.3103(2) 0.0292(6) Uani d . . . 1.0 . .
C C35B 0.3420(3) 0.4181(2) 0.3164(2) 0.0320(7) Uani d . . . 1.0 . .
H H35B 0.3608 0.3554 0.2913 0.038 Uiso calc U . R 1.0 . .
C C36B 0.4314(2) 0.5048(2) 0.3589(2) 0.0304(6) Uani d . . . 1.0 . .
C C37B 0.2583(2) 0.6988(2) 0.4330(2) 0.0320(7) Uani d . . . 1.0 . .
F F1B 0.31760(15) 0.77102(13) 0.40946(13) 0.0395(4) Uani d . . . 1.0 . .
F F2B 0.28255(15) 0.73426(13) 0.52545(12) 0.0395(4) Uani d . . . 1.0 . .
F F3B 0.14329(14) 0.69283(13) 0.40712(13) 0.0404(4) Uani d . . . 1.0 . .
C C38B 0.1292(3) 0.3284(2) 0.2641(2) 0.0358(7) Uani d . . . 1.0 . .
F F4B 0.02527(15) 0.34339(14) 0.23729(15) 0.0483(5) Uani d . . . 1.0 . .
F F5B 0.11139(16) 0.27715(14) 0.31891(14) 0.0467(5) Uani d . . . 1.0 . .
F F6B 0.15585(17) 0.26408(15) 0.18992(14) 0.0560(6) Uani d . . . 1.0 . .
C C39B 0.5557(3) 0.4926(2) 0.3656(2) 0.0398(8) Uani d . . D 1.0 . .
F F7B 0.5773(3) 0.4398(4) 0.4154(3) 0.0710(18) Uani d U P D 0.686(8) C 1
F F8B 0.5696(3) 0.4310(3) 0.2812(2) 0.0509(11) Uani d U P D 0.686(8) C 1
F F9B 0.6388(4) 0.5720(3) 0.3880(5) 0.080(2) Uani d U P D 0.686(8) C 1
F F7D 0.6130(6) 0.5321(8) 0.4574(4) 0.059(3) Uani d U P D 0.314(8) C 2
F F8D 0.5709(8) 0.4068(6) 0.3311(11) 0.096(4) Uani d U P D 0.314(8) C 2
F F9D 0.6222(9) 0.5549(9) 0.3373(8) 0.065(3) Uani d U P D 0.314(8) C 2
C C41 0.0336(3) 0.6036(3) 0.5435(3) 0.0530(10) Uani d . . . 1.0 . .
H H41 0.0564 0.6745 0.5732 0.064 Uiso calc U . R 1.0 . .
C C42 0.1131(3) 0.5472(3) 0.5519(3) 0.0510(10) Uani d . . . 1.0 . .
H H42 0.1906 0.5797 0.5875 0.061 Uiso calc U . R 1.0 . .
C C43 0.0807(3) 0.4447(3) 0.5092(3) 0.0526(10) Uani d . . . 1.0 . .
H H43 0.1358 0.4067 0.5155 0.063 Uiso calc U . R 1.0 . .
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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 B1A C3A . . 105.9(3) ?
C2A B1A C31A . . 125.9(3) ?
C3A B1A C31A . . 128.2(3) ?
C1A N1A C21A . . 125.4(2) ?
C1A N1A C3A . . 110.5(2) ?
C21A N1A C3A . . 121.5(2) ?
N1A C1A C2A . . 113.6(2) ?
N1A C1A C11A . . 120.7(2) ?
C2A C1A C11A . . 125.7(3) ?
C1A C2A B1A . . 107.5(3) ?
C1A C2A H2A . . 126.2 ?
B1A C2A H2A . . 126.2 ?
N1A C3A B1A . . 102.5(2) ?
N1A C3A H3A1 . . 111.3 ?
B1A C3A H3A1 . . 111.3 ?
N1A C3A H3A2 . . 111.3 ?
B1A C3A H3A2 . . 111.3 ?
H3A1 C3A H3A2 . . 109.2 ?
C16A C11A C12A . . 118.7(3) ?
C16A C11A C1A . . 122.4(3) ?
C12A C11A C1A . . 118.8(3) ?
C13A C12A C11A . . 120.4(3) ?
C13A C12A H12A . . 119.8 ?
C11A C12A H12A . . 119.8 ?
C14A C13A C12A . . 120.4(3) ?
C14A C13A H13A . . 119.8 ?
C12A C13A H13A . . 119.8 ?
C13A C14A C15A . . 119.6(3) ?
C13A C14A H14A . . 120.2 ?
C15A C14A H14A . . 120.2 ?
C16A C15A C14A . . 120.2(3) ?
C16A C15A H15A . . 119.9 ?
C14A C15A H15A . . 119.9 ?
C15A C16A C11A . . 120.7(3) ?
C15A C16A H16A . . 119.7 ?
C11A C16A H16A . . 119.7 ?
C22A C21A C26A . . 122.3(3) ?
C22A C21A N1A . . 119.3(2) ?
C26A C21A N1A . . 118.3(3) ?
C21A C22A C23A . . 118.4(2) ?
C21A C22A C27A . . 121.5(3) ?
C23A C22A C27A . . 120.1(3) ?
C22A C23A C24A . . 120.2(3) ?
C22A C23A H23A . . 119.9 ?
C24A C23A H23A . . 119.9 ?
C25A C24A C23A . . 120.6(3) ?
C25A C24A H24A . . 119.7 ?
C23A C24A H24A . . 119.7 ?
C24A C25A C26A . . 120.9(3) ?
C24A C25A H25A . . 119.6 ?
C26A C25A H25A . . 119.6 ?
C25A C26A C21A . . 117.5(3) ?
C25A C26A C28A . . 120.4(3) ?
C21A C26A C28A . . 122.1(3) ?
C22A C27A H27A . . 109.5 ?
C22A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C22A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C26A C28A H28A . . 109.5 ?
C26A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
C26A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
C32A C31A C36A . . 115.0(3) ?
C32A C31A B1A . . 121.7(3) ?
C36A C31A B1A . . 123.1(3) ?
C33A C32A C31A . . 123.3(3) ?
C33A C32A C37A . . 115.9(3) ?
C31A C32A C37A . . 120.7(3) ?
C34A C33A C32A . . 119.2(3) ?
C34A C33A H33A . . 120.4 ?
C32A C33A H33A . . 120.4 ?
C33A C34A C35A . . 119.9(3) ?
C33A C34A C38A . . 120.7(3) ?
C35A C34A C38A . . 119.3(3) ?
C34A C35A C36A . . 120.2(3) ?
C34A C35A H35A . . 119.9 ?
C36A C35A H35A . . 119.9 ?
C35A C36A C31A . . 122.1(3) ?
C35A C36A C39A . . 117.9(3) ?
C31A C36A C39A . . 120.0(3) ?
F1A C37A F2A . . 106.4(2) ?
F1A C37A F3A . . 105.8(3) ?
F2A C37A F3A . . 106.7(3) ?
F1A C37A C32A . . 113.6(2) ?
F2A C37A C32A . . 112.1(3) ?
F3A C37A C32A . . 111.8(3) ?
F4A C38A F6A . . 111.4(8) ?
F5C C38A F6C . . 111.4(13) ?
F4A C38A F5A . . 104.4(5) ?
F6A C38A F5A . . 104.0(7) ?
F5C C38A F4C . . 105.6(7) ?
F6C C38A F4C . . 99.1(10) ?
F5C C38A C34A . . 118.4(6) ?
F4A C38A C34A . . 113.5(4) ?
F6A C38A C34A . . 113.0(10) ?
F6C C38A C34A . . 112.9(14) ?
F5A C38A C34A . . 109.7(4) ?
F4C C38A C34A . . 107.0(5) ?
F8C C39A F9C . . 112.6(15) ?
F7A C39A F9A . . 107.6(4) ?
F7A C39A F8A . . 106.0(3) ?
F9A C39A F8A . . 105.1(4) ?
F8C C39A F7C . . 103.6(12) ?
F9C C39A F7C . . 103.1(16) ?
F8C C39A C36A . . 113.9(9) ?
F9C C39A C36A . . 118.4(14) ?
F7A C39A C36A . . 114.3(3) ?
F9A C39A C36A . . 113.1(4) ?
F8A C39A C36A . . 110.1(3) ?
F7C C39A C36A . . 102.7(11) ?
C2B B1B C31B . . 131.1(3) ?
C2B B1B C3B . . 104.3(3) ?
C31B B1B C3B . . 124.5(3) ?
C1B N1B C21B . . 128.6(2) ?
C1B N1B C3B . . 109.6(2) ?
C21B N1B C3B . . 118.7(2) ?
N1B C1B C2B . . 114.0(2) ?
N1B C1B C11B . . 121.1(3) ?
C2B C1B C11B . . 124.9(3) ?
C1B C2B B1B . . 108.2(3) ?
C1B C2B H2B . . 125.9 ?
B1B C2B H2B . . 125.9 ?
N1B C3B B1B . . 103.7(2) ?
N1B C3B H3B1 . . 111.0 ?
B1B C3B H3B1 . . 111.0 ?
N1B C3B H3B2 . . 111.0 ?
B1B C3B H3B2 . . 111.0 ?
H3B1 C3B H3B2 . . 109.0 ?
C16B C11B C12B . . 119.2(3) ?
C16B C11B C1B . . 122.6(3) ?
C12B C11B C1B . . 118.2(3) ?
C13B C12B C11B . . 120.3(3) ?
C13B C12B H12B . . 119.8 ?
C11B C12B H12B . . 119.8 ?
C14B C13B C12B . . 120.2(3) ?
C14B C13B H13B . . 119.9 ?
C12B C13B H13B . . 119.9 ?
C15B C14B C13B . . 119.5(3) ?
C15B C14B H14B . . 120.2 ?
C13B C14B H14B . . 120.2 ?
C14B C15B C16B . . 120.5(3) ?
C14B C15B H15B . . 119.7 ?
C16B C15B H15B . . 119.7 ?
C15B C16B C11B . . 120.2(3) ?
C15B C16B H16B . . 119.9 ?
C11B C16B H16B . . 119.9 ?
C26B C21B C22B . . 122.4(3) ?
C26B C21B N1B . . 118.7(3) ?
C22B C21B N1B . . 118.7(3) ?
C23B C22B C21B . . 117.1(3) ?
C23B C22B C27B . . 121.4(3) ?
C21B C22B C27B . . 121.6(3) ?
C24B C23B C22B . . 121.5(3) ?
C24B C23B H23B . . 119.3 ?
C22B C23B H23B . . 119.3 ?
C23B C24B C25B . . 120.1(3) ?
C23B C24B H24B . . 120.0 ?
C25B C24B H24B . . 120.0 ?
C24B C25B C26B . . 120.5(3) ?
C24B C25B H25B . . 119.7 ?
C26B C25B H25B . . 119.7 ?
C21B C26B C25B . . 118.5(3) ?
C21B C26B C28B . . 122.0(3) ?
C25B C26B C28B . . 119.5(3) ?
C22B C27B H27D . . 109.5 ?
C22B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C22B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C26B C28B H28D . . 109.5 ?
C26B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C26B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
C36B C31B C32B . . 114.8(3) ?
C36B C31B B1B . . 124.0(3) ?
C32B C31B B1B . . 121.1(3) ?
C33B C32B C31B . . 122.6(3) ?
C33B C32B C37B . . 118.8(2) ?
C31B C32B C37B . . 118.7(3) ?
C34B C33B C32B . . 119.9(3) ?
C34B C33B H33B . . 120.1 ?
C32B C33B H33B . . 120.1 ?
C35B C34B C33B . . 119.5(3) ?
C35B C34B C38B . . 119.8(3) ?
C33B C34B C38B . . 120.7(3) ?
C34B C35B C36B . . 120.1(3) ?
C34B C35B H35B . . 119.9 ?
C36B C35B H35B . . 119.9 ?
C35B C36B C31B . . 123.1(3) ?
C35B C36B C39B . . 116.5(3) ?
C31B C36B C39B . . 120.4(3) ?
F3B C37B F2B . . 106.5(2) ?
F3B C37B F1B . . 105.8(2) ?
F2B C37B F1B . . 106.3(2) ?
F3B C37B C32B . . 112.8(2) ?
F2B C37B C32B . . 112.3(2) ?
F1B C37B C32B . . 112.7(2) ?
F4B C38B F6B . . 107.5(3) ?
F4B C38B F5B . . 106.2(2) ?
F6B C38B F5B . . 104.6(3) ?
F4B C38B C34B . . 113.8(3) ?
F6B C38B C34B . . 112.0(2) ?
F5B C38B C34B . . 112.1(3) ?
F9B C39B F7B . . 111.6(4) ?
F8D C39B F9D . . 110.3(8) ?
F9B C39B F8B . . 104.1(4) ?
F7B C39B F8B . . 100.5(3) ?
F8D C39B F7D . . 107.0(7) ?
F9D C39B F7D . . 98.4(6) ?
F8D C39B C36B . . 118.5(5) ?
F9B C39B C36B . . 117.0(3) ?
F7B C39B C36B . . 112.2(3) ?
F9D C39B C36B . . 111.1(5) ?
F8B C39B C36B . . 109.9(3) ?
F7D C39B C36B . . 109.4(4) ?
C42 C41 C43 . 2_566 119.5(4) ?
C42 C41 H41 . . 120.3 ?
C43 C41 H41 2_566 . 120.3 ?
C43 C42 C41 . . 120.7(4) ?
C43 C42 H42 . . 119.7 ?
C41 C42 H42 . . 119.7 ?
C42 C43 C41 . 2_566 119.9(4) ?
C42 C43 H43 . . 120.1 ?
C41 C43 H43 2_566 . 120.1 ?
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
B1A C2A . 1.477(5) ?
B1A C3A . 1.575(5) ?
B1A C31A . 1.590(4) ?
N1A C1A . 1.365(4) ?
N1A C21A . 1.440(4) ?
N1A C3A . 1.474(4) ?
C1A C2A . 1.384(4) ?
C1A C11A . 1.483(4) ?
C2A H2A . 0.95 ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C11A C16A . 1.392(4) ?
C11A C12A . 1.398(4) ?
C12A C13A . 1.383(4) ?
C12A H12A . 0.95 ?
C13A C14A . 1.378(4) ?
C13A H13A . 0.95 ?
C14A C15A . 1.394(4) ?
C14A H14A . 0.95 ?
C15A C16A . 1.376(4) ?
C15A H15A . 0.95 ?
C16A H16A . 0.95 ?
C21A C22A . 1.387(4) ?
C21A C26A . 1.405(4) ?
C22A C23A . 1.392(4) ?
C22A C27A . 1.508(4) ?
C23A C24A . 1.392(4) ?
C23A H23A . 0.95 ?
C24A C25A . 1.375(4) ?
C24A H24A . 0.95 ?
C25A C26A . 1.395(4) ?
C25A H25A . 0.95 ?
C26A C28A . 1.507(4) ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C28A H28A . 0.98 ?
C28A H28B . 0.98 ?
C28A H28C . 0.98 ?
C31A C32A . 1.405(4) ?
C31A C36A . 1.416(4) ?
C32A C33A . 1.394(4) ?
C32A C37A . 1.506(4) ?
C33A C34A . 1.379(5) ?
C33A H33A . 0.95 ?
C34A C35A . 1.385(5) ?
C34A C38A . 1.492(5) ?
C35A C36A . 1.389(5) ?
C35A H35A . 0.95 ?
C36A C39A . 1.503(5) ?
C37A F1A . 1.333(4) ?
C37A F2A . 1.340(4) ?
C37A F3A . 1.341(4) ?
C38A F5C . 1.268(9) ?
C38A F4A . 1.292(7) ?
C38A F6A . 1.312(9) ?
C38A F6C . 1.337(11) ?
C38A F5A . 1.404(7) ?
C38A F4C . 1.436(9) ?
C39A F8C . 1.298(12) ?
C39A F9C . 1.314(14) ?
C39A F7A . 1.319(5) ?
C39A F9A . 1.326(5) ?
C39A F8A . 1.366(5) ?
C39A F7C . 1.379(13) ?
B1B C2B . 1.491(5) ?
B1B C31B . 1.577(4) ?
B1B C3B . 1.584(5) ?
N1B C1B . 1.368(4) ?
N1B C21B . 1.440(4) ?
N1B C3B . 1.475(4) ?
C1B C2B . 1.379(4) ?
C1B C11B . 1.484(4) ?
C2B H2B . 0.95 ?
C3B H3B1 . 0.99 ?
C3B H3B2 . 0.99 ?
C11B C16B . 1.392(4) ?
C11B C12B . 1.395(4) ?
C12B C13B . 1.389(4) ?
C12B H12B . 0.95 ?
C13B C14B . 1.388(5) ?
C13B H13B . 0.95 ?
C14B C15B . 1.384(5) ?
C14B H14B . 0.95 ?
C15B C16B . 1.389(4) ?
C15B H15B . 0.95 ?
C16B H16B . 0.95 ?
C21B C26B . 1.390(4) ?
C21B C22B . 1.401(4) ?
C22B C23B . 1.399(5) ?
C22B C27B . 1.496(5) ?
C23B C24B . 1.383(5) ?
C23B H23B . 0.95 ?
C24B C25B . 1.383(5) ?
C24B H24B . 0.95 ?
C25B C26B . 1.394(4) ?
C25B H25B . 0.95 ?
C26B C28B . 1.507(4) ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28B H28D . 0.98 ?
C28B H28E . 0.98 ?
C28B H28F . 0.98 ?
C31B C36B . 1.408(4) ?
C31B C32B . 1.417(4) ?
C32B C33B . 1.390(4) ?
C32B C37B . 1.498(4) ?
C33B C34B . 1.388(4) ?
C33B H33B . 0.95 ?
C34B C35B . 1.381(4) ?
C34B C38B . 1.495(4) ?
C35B C36B . 1.382(4) ?
C35B H35B . 0.95 ?
C36B C39B . 1.504(4) ?
C37B F3B . 1.343(3) ?
C37B F2B . 1.347(4) ?
C37B F1B . 1.348(3) ?
C38B F4B . 1.329(4) ?
C38B F6B . 1.345(4) ?
C38B F5B . 1.346(4) ?
C39B F8D . 1.247(8) ?
C39B F9B . 1.282(5) ?
C39B F7B . 1.320(4) ?
C39B F9D . 1.327(9) ?
C39B F8B . 1.382(5) ?
C39B F7D . 1.390(7) ?
C41 C42 . 1.387(5) ?
C41 C43 2_566 1.401(5) ?
C41 H41 . 0.95 ?
C42 C43 . 1.373(6) ?
C42 H42 . 0.95 ?
C43 C41 2_566 1.401(5) ?
C43 H43 . 0.95 ?
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
C21A N1A C1A C2A . . . . 163.5(3) ?
C3A N1A C1A C2A . . . . 1.8(3) ?
C21A N1A C1A C11A . . . . -18.3(4) ?
C3A N1A C1A C11A . . . . -179.9(2) ?
N1A C1A C2A B1A . . . . -0.3(3) ?
C11A C1A C2A B1A . . . . -178.5(3) ?
C3A B1A C2A C1A . . . . -1.1(3) ?
C31A B1A C2A C1A . . . . 177.4(3) ?
C1A N1A C3A B1A . . . . -2.3(3) ?
C21A N1A C3A B1A . . . . -164.8(2) ?
C2A B1A C3A N1A . . . . 2.1(3) ?
C31A B1A C3A N1A . . . . -176.5(3) ?
N1A C1A C11A C16A . . . . -38.0(4) ?
C2A C1A C11A C16A . . . . 140.1(3) ?
N1A C1A C11A C12A . . . . 145.1(3) ?
C2A C1A C11A C12A . . . . -36.9(4) ?
C16A C11A C12A C13A . . . . -0.1(4) ?
C1A C11A C12A C13A . . . . 177.0(2) ?
C11A C12A C13A C14A . . . . -0.1(4) ?
C12A C13A C14A C15A . . . . -0.2(4) ?
C13A C14A C15A C16A . . . . 0.6(4) ?
C14A C15A C16A C11A . . . . -0.8(4) ?
C12A C11A C16A C15A . . . . 0.6(4) ?
C1A C11A C16A C15A . . . . -176.4(2) ?
C1A N1A C21A C22A . . . . 114.0(3) ?
C3A N1A C21A C22A . . . . -86.2(3) ?
C1A N1A C21A C26A . . . . -66.0(4) ?
C3A N1A C21A C26A . . . . 93.8(3) ?
C26A C21A C22A C23A . . . . 2.7(4) ?
N1A C21A C22A C23A . . . . -177.4(2) ?
C26A C21A C22A C27A . . . . -178.5(3) ?
N1A C21A C22A C27A . . . . 1.4(4) ?
C21A C22A C23A C24A . . . . 0.0(4) ?
C27A C22A C23A C24A . . . . -178.8(3) ?
C22A C23A C24A C25A . . . . -2.2(4) ?
C23A C24A C25A C26A . . . . 1.9(4) ?
C24A C25A C26A C21A . . . . 0.6(4) ?
C24A C25A C26A C28A . . . . -178.9(3) ?
C22A C21A C26A C25A . . . . -3.0(4) ?
N1A C21A C26A C25A . . . . 177.1(2) ?
C22A C21A C26A C28A . . . . 176.6(3) ?
N1A C21A C26A C28A . . . . -3.4(4) ?
C2A B1A C31A C32A . . . . -74.2(4) ?
C3A B1A C31A C32A . . . . 104.0(4) ?
C2A B1A C31A C36A . . . . 99.9(4) ?
C3A B1A C31A C36A . . . . -81.9(4) ?
C36A C31A C32A C33A . . . . -4.7(4) ?
B1A C31A C32A C33A . . . . 169.9(3) ?
C36A C31A C32A C37A . . . . 178.7(3) ?
B1A C31A C32A C37A . . . . -6.7(4) ?
C31A C32A C33A C34A . . . . 1.6(5) ?
C37A C32A C33A C34A . . . . 178.4(3) ?
C32A C33A C34A C35A . . . . 2.4(5) ?
C32A C33A C34A C38A . . . . -174.6(3) ?
C33A C34A C35A C36A . . . . -3.0(5) ?
C38A C34A C35A C36A . . . . 174.0(3) ?
C34A C35A C36A C31A . . . . -0.3(5) ?
C34A C35A C36A C39A . . . . 179.6(3) ?
C32A C31A C36A C35A . . . . 4.0(5) ?
B1A C31A C36A C35A . . . . -170.4(3) ?
C32A C31A C36A C39A . . . . -175.9(3) ?
B1A C31A C36A C39A . . . . 9.6(5) ?
C33A C32A C37A F1A . . . . 154.6(3) ?
C31A C32A C37A F1A . . . . -28.6(4) ?
C33A C32A C37A F2A . . . . -84.9(3) ?
C31A C32A C37A F2A . . . . 92.0(3) ?
C33A C32A C37A F3A . . . . 34.9(4) ?
C31A C32A C37A F3A . . . . -148.2(3) ?
C33A C34A C38A F5C . . . . 3.2(13) ?
C35A C34A C38A F5C . . . . -173.7(13) ?
C33A C34A C38A F4A . . . . 88.0(8) ?
C35A C34A C38A F4A . . . . -89.0(8) ?
C33A C34A C38A F6A . . . . -144.0(7) ?
C35A C34A C38A F6A . . . . 39.1(8) ?
C33A C34A C38A F6C . . . . -129.6(11) ?
C35A C34A C38A F6C . . . . 53.4(11) ?
C33A C34A C38A F5A . . . . -28.4(7) ?
C35A C34A C38A F5A . . . . 154.6(6) ?
C33A C34A C38A F4C . . . . 122.3(11) ?
C35A C34A C38A F4C . . . . -54.6(11) ?
C35A C36A C39A F8C . . . . -68.(2) ?
C31A C36A C39A F8C . . . . 112.0(19) ?
C35A C36A C39A F9C . . . . 156.2(15) ?
C31A C36A C39A F9C . . . . -23.9(16) ?
C35A C36A C39A F7A . . . . 11.6(6) ?
C31A C36A C39A F7A . . . . -168.5(5) ?
C35A C36A C39A F9A . . . . 135.2(4) ?
C31A C36A C39A F9A . . . . -44.9(5) ?
C35A C36A C39A F8A . . . . -107.6(4) ?
C31A C36A C39A F8A . . . . 72.4(5) ?
C35A C36A C39A F7C . . . . 43.4(16) ?
C31A C36A C39A F7C . . . . -136.6(16) ?
C21B N1B C1B C2B . . . . -162.9(3) ?
C3B N1B C1B C2B . . . . -3.3(3) ?
C21B N1B C1B C11B . . . . 18.4(4) ?
C3B N1B C1B C11B . . . . 178.0(2) ?
N1B C1B C2B B1B . . . . 1.3(3) ?
C11B C1B C2B B1B . . . . 179.9(3) ?
C31B B1B C2B C1B . . . . -175.3(3) ?
C3B B1B C2B C1B . . . . 1.1(3) ?
C1B N1B C3B B1B . . . . 3.7(3) ?
C21B N1B C3B B1B . . . . 165.6(3) ?
C2B B1B C3B N1B . . . . -2.9(3) ?
C31B B1B C3B N1B . . . . 173.9(3) ?
N1B C1B C11B C16B . . . . 36.3(4) ?
C2B C1B C11B C16B . . . . -142.2(3) ?
N1B C1B C11B C12B . . . . -146.4(3) ?
C2B C1B C11B C12B . . . . 35.1(4) ?
C16B C11B C12B C13B . . . . -0.8(4) ?
C1B C11B C12B C13B . . . . -178.2(3) ?
C11B C12B C13B C14B . . . . 1.4(5) ?
C12B C13B C14B C15B . . . . -0.8(5) ?
C13B C14B C15B C16B . . . . -0.5(5) ?
C14B C15B C16B C11B . . . . 1.1(5) ?
C12B C11B C16B C15B . . . . -0.5(4) ?
C1B C11B C16B C15B . . . . 176.8(3) ?
C1B N1B C21B C26B . . . . -117.9(3) ?
C3B N1B C21B C26B . . . . 84.1(3) ?
C1B N1B C21B C22B . . . . 67.4(4) ?
C3B N1B C21B C22B . . . . -90.6(3) ?
C26B C21B C22B C23B . . . . -0.4(4) ?
N1B C21B C22B C23B . . . . 174.0(3) ?
C26B C21B C22B C27B . . . . -179.5(3) ?
N1B C21B C22B C27B . . . . -5.0(4) ?
C21B C22B C23B C24B . . . . 0.2(5) ?
C27B C22B C23B C24B . . . . 179.2(3) ?
C22B C23B C24B C25B . . . . 0.2(5) ?
C23B C24B C25B C26B . . . . -0.4(5) ?
C22B C21B C26B C25B . . . . 0.2(4) ?
N1B C21B C26B C25B . . . . -174.3(3) ?
C22B C21B C26B C28B . . . . -179.4(3) ?
N1B C21B C26B C28B . . . . 6.1(4) ?
C24B C25B C26B C21B . . . . 0.2(5) ?
C24B C25B C26B C28B . . . . 179.9(3) ?
C2B B1B C31B C36B . . . . -100.9(4) ?
C3B B1B C31B C36B . . . . 83.3(4) ?
C2B B1B C31B C32B . . . . 82.0(4) ?
C3B B1B C31B C32B . . . . -93.8(4) ?
C36B C31B C32B C33B . . . . -2.6(4) ?
B1B C31B C32B C33B . . . . 174.7(3) ?
C36B C31B C32B C37B . . . . 177.5(3) ?
B1B C31B C32B C37B . . . . -5.2(4) ?
C31B C32B C33B C34B . . . . 0.6(4) ?
C37B C32B C33B C34B . . . . -179.5(3) ?
C32B C33B C34B C35B . . . . 1.5(4) ?
C32B C33B C34B C38B . . . . -179.7(3) ?
C33B C34B C35B C36B . . . . -1.3(4) ?
C38B C34B C35B C36B . . . . 179.9(3) ?
C34B C35B C36B C31B . . . . -0.9(5) ?
C34B C35B C36B C39B . . . . 177.7(3) ?
C32B C31B C36B C35B . . . . 2.8(4) ?
B1B C31B C36B C35B . . . . -174.5(3) ?
C32B C31B C36B C39B . . . . -175.7(3) ?
B1B C31B C36B C39B . . . . 7.0(4) ?
C33B C32B C37B F3B . . . . -13.2(4) ?
C31B C32B C37B F3B . . . . 166.7(2) ?
C33B C32B C37B F2B . . . . 107.2(3) ?
C31B C32B C37B F2B . . . . -72.9(3) ?
C33B C32B C37B F1B . . . . -132.8(3) ?
C31B C32B C37B F1B . . . . 47.1(4) ?
C35B C34B C38B F4B . . . . -160.3(3) ?
C33B C34B C38B F4B . . . . 21.0(4) ?
C35B C34B C38B F6B . . . . -38.0(4) ?
C33B C34B C38B F6B . . . . 143.2(3) ?
C35B C34B C38B F5B . . . . 79.2(3) ?
C33B C34B C38B F5B . . . . -99.6(3) ?
C35B C36B C39B F8D . . . . 1.8(11) ?
C31B C36B C39B F8D . . . . -179.6(10) ?
C35B C36B C39B F9B . . . . 166.7(5) ?
C31B C36B C39B F9B . . . . -14.7(6) ?
C35B C36B C39B F7B . . . . -62.5(5) ?
C31B C36B C39B F7B . . . . 116.1(4) ?
C35B C36B C39B F9D . . . . 131.0(6) ?
C31B C36B C39B F9D . . . . -50.3(7) ?
C35B C36B C39B F8B . . . . 48.3(4) ?
C31B C36B C39B F8B . . . . -133.0(3) ?
C35B C36B C39B F7D . . . . -121.3(6) ?
C31B C36B C39B F7D . . . . 57.3(6) ?
C43 C41 C42 C43 2_566 . . . -0.1(6) ?
C41 C42 C43 C41 . . . 2_566 0.1(6) ?
