#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051807.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_7051807
loop_
_publ_author_name
'Killoran, John'
'McDonnell, Shane O.'
'Gallagher, John F.'
'O’Shea, Donal F.'
_publ_section_title
;
 A substituted BF2-chelated tetraarylazadipyrromethene as an intrinsic
 dual chemosensor in the 650--850 nm spectral range
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              483
_journal_paper_doi               10.1039/b713020a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C36 H32 B F2 N5'
_chemical_formula_sum            'C36 H32 B F2 N5'
_chemical_formula_weight         583.48
_chemical_melting_point          532
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.548(2)
_cell_angle_beta                 91.046(2)
_cell_angle_gamma                92.138(5)
_cell_formula_units_Z            4
_cell_length_a                   10.2169(7)
_cell_length_b                   14.0769(8)
_cell_length_c                   21.0039(15)
_cell_measurement_reflns_used    59387
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.0
_cell_volume                     2907.0(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'kappaCCD Server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEX (Burnett & Johnson) and PLATON (Spek, 2002)'
_computing_publication_material  'SHELXL97 and PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device       Kappa-CCD
_diffrn_measurement_method       'φ, ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1665
_diffrn_reflns_av_sigmaI/netI    0.2817
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27283
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.7
_diffrn_reflns_theta_min         2.0
_diffrn_standards_number         59387
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         11341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.2827
_refine_ls_R_factor_gt           0.0862
_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)+(0.0437P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.2015
_reflns_number_gt                3569
_reflns_number_total             11341
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b713020a.txt
_cod_data_source_block           (Ib)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7051807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1A F 0.2488(3) 0.1738(2) 0.23044(12) 0.0541(8) Uani 1 1 d . . .
F2A F 0.4247(3) 0.2570(2) 0.20252(12) 0.0534(8) Uani 1 1 d . . .
N1A N 0.3820(4) -0.0072(3) 0.07326(19) 0.0461(11) Uani 1 1 d . . .
C1A C 0.4473(5) 0.0024(4) 0.1298(3) 0.0440(14) Uani 1 1 d . . .
N2A N 0.4399(4) 0.0828(3) 0.1853(2) 0.0460(11) Uani 1 1 d . . .
B1A B 0.3504(6) 0.1690(5) 0.1851(3) 0.0453(17) Uani 1 1 d . . .
N3A N 0.2851(4) 0.1493(3) 0.11529(19) 0.0461(11) Uani 1 1 d . . .
C2A C 0.3059(5) 0.0620(4) 0.0655(2) 0.0470(14) Uani 1 1 d . . .
C3A C 0.5407(5) -0.0640(4) 0.1421(2) 0.0465(14) Uani 1 1 d . . .
C4A C 0.5939(5) -0.0183(4) 0.2040(2) 0.0501(15) Uani 1 1 d . . .
H4A H 0.6625 -0.0430 0.2253 0.060 Uiso 1 1 calc R . .
C5A C 0.5327(5) 0.0691(4) 0.2305(3) 0.0505(15) Uani 1 1 d . . .
C6A C 0.1901(5) 0.1983(4) 0.0904(3) 0.0471(14) Uani 1 1 d . . .
C7A C 0.1553(5) 0.1427(4) 0.0265(2) 0.0519(15) Uani 1 1 d . . .
H7A H 0.0923 0.1610 -0.0014 0.062 Uiso 1 1 calc R . .
C8A C 0.2245(5) 0.0577(4) 0.0089(2) 0.0467(14) Uani 1 1 d . . .
C11A C 0.5620(5) 0.1363(4) 0.2964(2) 0.0468(14) Uani 1 1 d . . .
C12A C 0.6834(5) 0.1284(4) 0.3259(3) 0.0494(15) Uani 1 1 d . . .
H12A H 0.7436 0.0826 0.3027 0.059 Uiso 1 1 calc R . .
C13A C 0.7166(5) 0.1872(4) 0.3891(3) 0.0563(16) Uani 1 1 d . . .
H13A H 0.8003 0.1830 0.4084 0.068 Uiso 1 1 calc R . .
C14A C 0.6269(6) 0.2525(4) 0.4243(3) 0.0564(16) Uani 1 1 d . . .
H14A H 0.6489 0.2919 0.4678 0.068 Uiso 1 1 calc R . .
C15A C 0.5057(6) 0.2594(4) 0.3956(3) 0.0536(15) Uani 1 1 d . . .
H15A H 0.4447 0.3038 0.4194 0.064 Uiso 1 1 calc R . .
C16A C 0.4730(5) 0.2021(4) 0.3323(3) 0.0521(15) Uani 1 1 d . . .
H16A H 0.3896 0.2073 0.3131 0.062 Uiso 1 1 calc R . .
C21A C 0.5701(6) -0.1599(4) 0.0978(3) 0.0502(15) Uani 1 1 d . . .
C22A C 0.4870(6) -0.2124(5) 0.0461(3) 0.0546(15) Uani 1 1 d . . .
H22A H 0.4065 -0.1849 0.0386 0.065 Uiso 1 1 calc R . .
C23A C 0.5166(6) -0.3020(5) 0.0058(3) 0.0607(17) Uani 1 1 d . . .
H23A H 0.4580 -0.3342 -0.0297 0.073 Uiso 1 1 calc R . .
C24A C 0.6319(6) -0.3471(5) 0.0160(3) 0.0557(16) Uani 1 1 d . . .
C25A C 0.7156(6) -0.2957(5) 0.0677(3) 0.0549(16) Uani 1 1 d . . .
H25A H 0.7957 -0.3234 0.0754 0.066 Uiso 1 1 calc R . .
C26A C 0.6845(6) -0.2055(5) 0.1078(3) 0.0573(16) Uani 1 1 d . . .
H26A H 0.7428 -0.1733 0.1434 0.069 Uiso 1 1 calc R . .
C27A C 0.7872(6) -0.4793(5) -0.0185(3) 0.088(2) Uani 1 1 d . . .
H27A H 0.8558 -0.4357 -0.0289 0.132 Uiso 1 1 calc R . .
H27B H 0.7899 -0.5450 -0.0495 0.132 Uiso 1 1 calc R . .
H27C H 0.8019 -0.4843 0.0267 0.132 Uiso 1 1 calc R . .
N24A N 0.6599(5) -0.4390(4) -0.0240(2) 0.0736(15) Uani 1 1 d . . .
C28A C 0.5813(6) -0.4842(5) -0.0840(3) 0.085(2) Uani 1 1 d . . .
H28A H 0.4905 -0.4948 -0.0724 0.127 Uiso 1 1 calc R . .
H28B H 0.6169 -0.5477 -0.1067 0.127 Uiso 1 1 calc R . .
H28C H 0.5837 -0.4405 -0.1133 0.127 Uiso 1 1 calc R . .
C31A C 0.1282(6) 0.2897(5) 0.1252(3) 0.0521(15) Uani 1 1 d . . .
C32A C 0.1838(6) 0.3606(5) 0.1791(3) 0.0563(16) Uani 1 1 d . . .
H32A H 0.2685 0.3517 0.1953 0.068 Uiso 1 1 calc R . .
C33A C 0.1174(7) 0.4449(4) 0.2097(3) 0.0616(17) Uani 1 1 d . . .
H33A H 0.1571 0.4918 0.2469 0.074 Uiso 1 1 calc R . .
C34A C -0.0038(7) 0.4610(5) 0.1872(3) 0.0622(17) Uani 1 1 d . . .
H34A H -0.0480 0.5191 0.2076 0.075 Uiso 1 1 calc R . .
C35A C -0.0606(6) 0.3905(5) 0.1339(3) 0.0596(17) Uani 1 1 d . . .
H35A H -0.1457 0.3994 0.1181 0.072 Uiso 1 1 calc R . .
C36A C 0.0046(6) 0.3081(4) 0.1036(3) 0.0558(16) Uani 1 1 d . . .
H36A H -0.0361 0.2618 0.0664 0.067 Uiso 1 1 calc R . .
C41A C 0.2147(5) -0.0199(4) -0.0516(2) 0.0469(15) Uani 1 1 d . . .
C42A C 0.1097(5) -0.0253(4) -0.0969(3) 0.0536(15) Uani 1 1 d . . .
H42A H 0.0465 0.0240 -0.0868 0.064 Uiso 1 1 calc R . .
C43A C 0.0943(5) -0.0987(5) -0.1552(3) 0.0551(16) Uani 1 1 d . . .
H43A H 0.0205 -0.1000 -0.1836 0.066 Uiso 1 1 calc R . .
C44A C 0.1865(5) -0.1715(4) -0.1728(3) 0.0473(14) Uani 1 1 d . . .
C45A C 0.2915(5) -0.1677(4) -0.1278(2) 0.0499(15) Uani 1 1 d . . .
H45A H 0.3548 -0.2169 -0.1377 0.060 Uiso 1 1 calc R . .
C46A C 0.3038(5) -0.0945(4) -0.0701(3) 0.0507(15) Uani 1 1 d . . .
H46A H 0.3764 -0.0942 -0.0412 0.061 Uiso 1 1 calc R . .
C47A C 0.2633(5) -0.3214(4) -0.2511(2) 0.0598(17) Uani 1 1 d . . .
H47A H 0.3533 -0.2938 -0.2417 0.090 Uiso 1 1 calc R . .
H47B H 0.2514 -0.3527 -0.2986 0.090 Uiso 1 1 calc R . .
H47C H 0.2469 -0.3707 -0.2266 0.090 Uiso 1 1 calc R . .
N44A N 0.1722(4) -0.2430(4) -0.2311(2) 0.0540(12) Uani 1 1 d . . .
C48A C 0.0579(5) -0.2478(4) -0.2750(2) 0.0575(16) Uani 1 1 d . . .
H48A H -0.0222 -0.2527 -0.2509 0.086 Uiso 1 1 calc R . .
H48B H 0.0617 -0.3059 -0.3130 0.086 Uiso 1 1 calc R . .
H48C H 0.0577 -0.1880 -0.2905 0.086 Uiso 1 1 calc R . .
F1B F 0.1005(3) 0.2771(2) 0.68740(12) 0.0558(8) Uani 1 1 d . . .
F2B F 0.2357(3) 0.1983(2) 0.74294(12) 0.0553(8) Uani 1 1 d . . .
N1B N 0.1365(4) 0.0052(3) 0.5752(2) 0.0490(12) Uani 1 1 d . . .
C1B C 0.0501(5) 0.0198(4) 0.6241(2) 0.0466(14) Uani 1 1 d . . .
N2B N 0.0579(4) 0.1027(3) 0.67910(19) 0.0452(11) Uani 1 1 d . . .
B1B B 0.1593(6) 0.1885(6) 0.6858(3) 0.0516(18) Uani 1 1 d . . .
N3B N 0.2474(4) 0.1614(3) 0.6238(2) 0.0477(12) Uani 1 1 d . . .
C2B C 0.2283(5) 0.0712(4) 0.5754(2) 0.0456(14) Uani 1 1 d . . .
C3B C -0.0479(5) -0.0503(4) 0.6315(2) 0.0444(14) Uani 1 1 d . . .
C4B C -0.0981(5) -0.0079(4) 0.6934(2) 0.0448(14) Uani 1 1 d . . .
H4B H -0.1656 -0.0370 0.7134 0.054 Uiso 1 1 calc R . .
C5B C -0.0350(5) 0.0834(4) 0.7217(2) 0.0456(14) Uani 1 1 d . . .
C6B C 0.3421(5) 0.2157(4) 0.6015(3) 0.0482(15) Uani 1 1 d . . .
C7B C 0.3873(5) 0.1595(5) 0.5406(2) 0.0500(15) Uani 1 1 d . . .
H7B H 0.4534 0.1808 0.5156 0.060 Uiso 1 1 calc R . .
C8B C 0.3202(5) 0.0679(5) 0.5225(2) 0.0477(15) Uani 1 1 d . . .
C11B C -0.0601(5) 0.1464(5) 0.7881(3) 0.0501(15) Uani 1 1 d . . .
C12B C -0.1196(5) 0.1032(4) 0.8342(3) 0.0518(15) Uani 1 1 d . . .
H12B H -0.1428 0.0346 0.8217 0.062 Uiso 1 1 calc R . .
C13B C -0.1450(5) 0.1600(5) 0.8981(3) 0.0554(16) Uani 1 1 d . . .
H13B H -0.1853 0.1299 0.9286 0.066 Uiso 1 1 calc R . .
C14B C -0.1122(5) 0.2578(5) 0.9163(3) 0.0583(16) Uani 1 1 d . . .
H14B H -0.1288 0.2959 0.9598 0.070 Uiso 1 1 calc R . .
C15B C -0.0548(5) 0.3026(4) 0.8722(3) 0.0543(15) Uani 1 1 d . . .
H15B H -0.0343 0.3716 0.8850 0.065 Uiso 1 1 calc R . .
C16B C -0.0271(5) 0.2473(5) 0.8096(2) 0.0549(16) Uani 1 1 d . . .
H16B H 0.0154 0.2785 0.7802 0.066 Uiso 1 1 calc R . .
C21B C -0.0786(5) -0.1461(4) 0.5856(3) 0.0464(14) Uani 1 1 d . . .
C22B C -0.0441(5) -0.1699(4) 0.5184(3) 0.0495(15) Uani 1 1 d . . .
H22B H -0.0065 -0.1195 0.5013 0.059 Uiso 1 1 calc R . .
C23B C -0.0628(5) -0.2634(4) 0.4770(3) 0.0522(15) Uani 1 1 d . . .
H23B H -0.0398 -0.2753 0.4320 0.063 Uiso 1 1 calc R . .
C24B C -0.1156(5) -0.3420(5) 0.4996(3) 0.0514(15) Uani 1 1 d . . .
C25B C -0.1544(5) -0.3161(5) 0.5662(3) 0.0532(15) Uani 1 1 d . . .
H25B H -0.1951 -0.3657 0.5832 0.064 Uiso 1 1 calc R . .
C26B C -0.1359(5) -0.2234(4) 0.6070(3) 0.0505(15) Uani 1 1 d . . .
H26B H -0.1628 -0.2108 0.6514 0.061 Uiso 1 1 calc R . .
C27B C -0.1899(5) -0.5136(4) 0.4815(3) 0.0683(17) Uani 1 1 d . . .
H27D H -0.1906 -0.5751 0.4459 0.102 Uiso 1 1 calc R . .
H27E H -0.2802 -0.4963 0.4928 0.102 Uiso 1 1 calc R . .
H27F H -0.1428 -0.5225 0.5204 0.102 Uiso 1 1 calc R . .
N24B N -0.1250(4) -0.4352(4) 0.4597(2) 0.0628(13) Uani 1 1 d . . .
C28B C -0.0881(6) -0.4565(5) 0.3908(3) 0.0736(18) Uani 1 1 d . . .
H28D H 0.0006 -0.4290 0.3884 0.110 Uiso 1 1 calc R . .
H28E H -0.1498 -0.4268 0.3663 0.110 Uiso 1 1 calc R . .
H28F H -0.0902 -0.5281 0.3715 0.110 Uiso 1 1 calc R . .
C31B C 0.3887(5) 0.3171(4) 0.6335(3) 0.0497(15) Uani 1 1 d . . .
C32B C 0.3888(5) 0.3612(4) 0.7020(3) 0.0508(15) Uani 1 1 d . . .
H32B H 0.3547 0.3253 0.7308 0.061 Uiso 1 1 calc R . .
C33B C 0.4382(5) 0.4561(5) 0.7272(3) 0.0561(16) Uani 1 1 d . . .
H33B H 0.4377 0.4847 0.7736 0.067 Uiso 1 1 calc R . .
C34B C 0.4888(5) 0.5117(5) 0.6873(3) 0.0604(16) Uani 1 1 d . . .
H34B H 0.5222 0.5775 0.7059 0.072 Uiso 1 1 calc R . .
C35B C 0.4895(5) 0.4695(4) 0.6203(3) 0.0562(16) Uani 1 1 d . . .
H35B H 0.5238 0.5062 0.5920 0.067 Uiso 1 1 calc R . .
C36B C 0.4413(5) 0.3752(4) 0.5941(3) 0.0556(16) Uani 1 1 d . . .
H36B H 0.4431 0.3476 0.5476 0.067 Uiso 1 1 calc R . .
C41B C 0.3302(5) -0.0109(4) 0.4629(2) 0.0456(14) Uani 1 1 d . . .
C42B C 0.4007(5) 0.0036(4) 0.4091(2) 0.0472(14) Uani 1 1 d . . .
H42B H 0.4467 0.0650 0.4134 0.057 Uiso 1 1 calc R . .
C43B C 0.4043(5) -0.0689(4) 0.3506(2) 0.0482(14) Uani 1 1 d . . .
H43B H 0.4519 -0.0562 0.3151 0.058 Uiso 1 1 calc R . .
C44B C 0.3400(5) -0.1606(5) 0.3422(3) 0.0486(14) Uani 1 1 d . . .
C45B C 0.2735(5) -0.1774(4) 0.3968(2) 0.0530(15) Uani 1 1 d . . .
H45B H 0.2304 -0.2397 0.3932 0.064 Uiso 1 1 calc R . .
C46B C 0.2708(5) -0.1047(5) 0.4546(3) 0.0528(15) Uani 1 1 d . . .
H46B H 0.2266 -0.1184 0.4907 0.063 Uiso 1 1 calc R . .
C47B C 0.2731(5) -0.3261(4) 0.2762(2) 0.0574(16) Uani 1 1 d . . .
H47D H 0.1798 -0.3170 0.2846 0.086 Uiso 1 1 calc R . .
H47E H 0.3111 -0.3579 0.3080 0.086 Uiso 1 1 calc R . .
H47F H 0.2835 -0.3678 0.2312 0.086 Uiso 1 1 calc R . .
N44B N 0.3385(4) -0.2326(3) 0.2833(2) 0.0509(12) Uani 1 1 d . . .
C48B C 0.4054(5) -0.2144(4) 0.2268(2) 0.0621(17) Uani 1 1 d . . .
H48D H 0.4989 -0.1999 0.2381 0.093 Uiso 1 1 calc R . .
H48E H 0.3678 -0.1580 0.2153 0.093 Uiso 1 1 calc R . .
H48F H 0.3947 -0.2730 0.1891 0.093 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A N1A C1A 120.7(5) . . ?
N1A C1A N2A 124.5(5) . . ?
N1A C1A C3A 125.6(5) . . ?
N2A C1A C3A 109.8(5) . . ?
C5A N2A C1A 106.0(4) . . ?
C5A N2A B1A 132.5(5) . . ?
C1A N2A B1A 121.2(4) . . ?
F2A B1A F1A 109.0(5) . . ?
F2A B1A N2A 109.1(4) . . ?
F1A B1A N2A 110.9(5) . . ?
F2A B1A N3A 112.1(5) . . ?
F1A B1A N3A 107.3(4) . . ?
N2A B1A N3A 108.3(4) . . ?
C6A N3A C2A 106.5(4) . . ?
C6A N3A B1A 131.8(4) . . ?
C2A N3A B1A 121.3(4) . . ?
N1A C2A N3A 123.9(5) . . ?
N1A C2A C8A 126.0(5) . . ?
N3A C2A C8A 109.8(5) . . ?
C4A C3A C1A 104.9(5) . . ?
C4A C3A C21A 128.7(5) . . ?
C1A C3A C21A 126.4(5) . . ?
C3A C4A C5A 109.9(5) . . ?
C3A C4A H4A 125.0 . . ?
C5A C4A H4A 125.0 . . ?
N2A C5A C4A 109.2(5) . . ?
N2A C5A C11A 125.7(5) . . ?
C4A C5A C11A 125.1(5) . . ?
N3A C6A C7A 108.1(5) . . ?
N3A C6A C31A 127.2(5) . . ?
C7A C6A C31A 124.5(5) . . ?
C8A C7A C6A 111.1(5) . . ?
C8A C7A H7A 124.5 . . ?
C6A C7A H7A 124.5 . . ?
C7A C8A C2A 104.5(5) . . ?
C7A C8A C41A 128.3(5) . . ?
C2A C8A C41A 127.2(5) . . ?
C12A C11A C16A 118.9(5) . . ?
C12A C11A C5A 117.0(5) . . ?
C16A C11A C5A 124.0(5) . . ?
C13A C12A C11A 120.3(5) . . ?
C13A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
C12A C13A C14A 120.1(5) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 119.7(5) . . ?
C15A C14A H14A 120.1 . . ?
C13A C14A H14A 120.1 . . ?
C16A C15A C14A 120.4(5) . . ?
C16A C15A H15A 119.8 . . ?
C14A C15A H15A 119.8 . . ?
C15A C16A C11A 120.5(5) . . ?
C15A C16A H16A 119.7 . . ?
C11A C16A H16A 119.7 . . ?
C22A C21A C26A 116.1(5) . . ?
C22A C21A C3A 123.8(5) . . ?
C26A C21A C3A 120.1(5) . . ?
C23A C22A C21A 122.5(5) . . ?
C23A C22A H22A 118.7 . . ?
C21A C22A H22A 118.7 . . ?
C22A C23A C24A 121.0(6) . . ?
C22A C23A H23A 119.5 . . ?
C24A C23A H23A 119.5 . . ?
N24A C24A C25A 122.2(6) . . ?
N24A C24A C23A 120.7(6) . . ?
C25A C24A C23A 117.1(5) . . ?
C26A C25A C24A 121.2(5) . . ?
C26A C25A H25A 119.4 . . ?
C24A C25A H25A 119.4 . . ?
C25A C26A C21A 122.0(6) . . ?
C25A C26A H26A 119.0 . . ?
C21A C26A H26A 119.0 . . ?
N24A C27A H27A 109.5 . . ?
N24A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
N24A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C24A N24A C27A 120.1(6) . . ?
C24A N24A C28A 120.8(5) . . ?
C27A N24A C28A 116.7(5) . . ?
N24A C28A H28A 109.5 . . ?
N24A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
N24A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C32A C31A C36A 116.3(5) . . ?
C32A C31A C6A 125.0(5) . . ?
C36A C31A C6A 118.8(6) . . ?
C31A C32A C33A 121.2(5) . . ?
C31A C32A H32A 119.4 . . ?
C33A C32A H32A 119.4 . . ?
C34A C33A C32A 121.0(6) . . ?
C34A C33A H33A 119.5 . . ?
C32A C33A H33A 119.5 . . ?
C33A C34A C35A 118.3(6) . . ?
C33A C34A H34A 120.9 . . ?
C35A C34A H34A 120.9 . . ?
C36A C35A C34A 120.7(6) . . ?
C36A C35A H35A 119.6 . . ?
C34A C35A H35A 119.6 . . ?
C35A C36A C31A 122.5(6) . . ?
C35A C36A H36A 118.8 . . ?
C31A C36A H36A 118.8 . . ?
C46A C41A C42A 115.2(5) . . ?
C46A C41A C8A 124.4(5) . . ?
C42A C41A C8A 120.5(5) . . ?
C43A C42A C41A 123.0(5) . . ?
C43A C42A H42A 118.5 . . ?
C41A C42A H42A 118.5 . . ?
C42A C43A C44A 120.5(5) . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A H43A 119.8 . . ?
N44A C44A C43A 120.3(5) . . ?
N44A C44A C45A 122.4(5) . . ?
C43A C44A C45A 117.3(5) . . ?
C46A C45A C44A 121.0(5) . . ?
C46A C45A H45A 119.5 . . ?
C44A C45A H45A 119.5 . . ?
C45A C46A C41A 123.1(5) . . ?
C45A C46A H46A 118.4 . . ?
C41A C46A H46A 118.4 . . ?
N44A C47A H47A 109.5 . . ?
N44A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
N44A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C44A N44A C47A 122.6(5) . . ?
C44A N44A C48A 120.9(5) . . ?
C47A N44A C48A 116.4(4) . . ?
N44A C48A H48A 109.5 . . ?
N44A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
N44A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C2B N1B C1B 120.5(5) . . ?
N1B C1B N2B 122.9(5) . . ?
N1B C1B C3B 125.2(5) . . ?
N2B C1B C3B 111.4(4) . . ?
C5B N2B C1B 105.1(5) . . ?
C5B N2B B1B 132.1(5) . . ?
C1B N2B B1B 122.7(4) . . ?
F2B B1B F1B 110.4(5) . . ?
F2B B1B N2B 108.6(5) . . ?
F1B B1B N2B 112.2(5) . . ?
F2B B1B N3B 109.8(5) . . ?
F1B B1B N3B 108.3(5) . . ?
N2B B1B N3B 107.4(5) . . ?
C6B N3B C2B 107.1(4) . . ?
C6B N3B B1B 131.5(5) . . ?
C2B N3B B1B 121.2(5) . . ?
N1B C2B N3B 125.1(5) . . ?
N1B C2B C8B 125.5(5) . . ?
N3B C2B C8B 109.2(5) . . ?
C4B C3B C1B 103.9(5) . . ?
C4B C3B C21B 129.8(5) . . ?
C1B C3B C21B 126.2(5) . . ?
C5B C4B C3B 110.1(5) . . ?
C5B C4B H4B 124.9 . . ?
C3B C4B H4B 124.9 . . ?
N2B C5B C4B 109.5(5) . . ?
N2B C5B C11B 125.9(5) . . ?
C4B C5B C11B 124.6(5) . . ?
N3B C6B C7B 109.5(5) . . ?
N3B C6B C31B 126.8(5) . . ?
C7B C6B C31B 123.7(5) . . ?
C8B C7B C6B 109.5(5) . . ?
C8B C7B H7B 125.2 . . ?
C6B C7B H7B 125.2 . . ?
C7B C8B C41B 128.6(5) . . ?
C7B C8B C2B 104.7(5) . . ?
C41B C8B C2B 126.6(6) . . ?
C16B C11B C12B 116.9(5) . . ?
C16B C11B C5B 124.4(5) . . ?
C12B C11B C5B 118.7(5) . . ?
C13B C12B C11B 120.9(5) . . ?
C13B C12B H12B 119.6 . . ?
C11B C12B H12B 119.6 . . ?
C14B C13B C12B 120.0(5) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 120.6(5) . . ?
C13B C14B H14B 119.7 . . ?
C15B C14B H14B 119.7 . . ?
C16B C15B C14B 120.0(6) . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C11B 121.6(5) . . ?
C15B C16B H16B 119.2 . . ?
C11B C16B H16B 119.2 . . ?
C26B C21B C22B 115.7(5) . . ?
C26B C21B C3B 121.1(5) . . ?
C22B C21B C3B 123.0(5) . . ?
C23B C22B C21B 122.5(5) . . ?
C23B C22B H22B 118.8 . . ?
C21B C22B H22B 118.8 . . ?
C22B C23B C24B 121.6(5) . . ?
C22B C23B H23B 119.2 . . ?
C24B C23B H23B 119.2 . . ?
N24B C24B C23B 121.1(5) . . ?
N24B C24B C25B 123.6(5) . . ?
C23B C24B C25B 115.3(6) . . ?
C26B C25B C24B 122.8(5) . . ?
C26B C25B H25B 118.6 . . ?
C24B C25B H25B 118.6 . . ?
C25B C26B C21B 122.1(5) . . ?
C25B C26B H26B 118.9 . . ?
C21B C26B H26B 118.9 . . ?
N24B C27B H27D 109.5 . . ?
N24B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
N24B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C24B N24B C27B 120.5(5) . . ?
C24B N24B C28B 121.0(5) . . ?
C27B N24B C28B 117.8(5) . . ?
N24B C28B H28D 109.5 . . ?
N24B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
N24B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C32B C31B C36B 116.5(5) . . ?
C32B C31B C6B 124.7(5) . . ?
C36B C31B C6B 118.8(5) . . ?
C33B C32B C31B 120.0(5) . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C34B 122.3(5) . . ?
C32B C33B H33B 118.8 . . ?
C34B C33B H33B 118.8 . . ?
C35B C34B C33B 118.3(6) . . ?
C35B C34B H34B 120.8 . . ?
C33B C34B H34B 120.8 . . ?
C36B C35B C34B 120.4(5) . . ?
C36B C35B H35B 119.8 . . ?
C34B C35B H35B 119.8 . . ?
C35B C36B C31B 122.4(5) . . ?
C35B C36B H36B 118.8 . . ?
C31B C36B H36B 118.8 . . ?
C46B C41B C42B 116.2(5) . . ?
C46B C41B C8B 122.9(5) . . ?
C42B C41B C8B 120.8(5) . . ?
C43B C42B C41B 121.4(5) . . ?
C43B C42B H42B 119.3 . . ?
C41B C42B H42B 119.3 . . ?
C42B C43B C44B 121.5(5) . . ?
C42B C43B H43B 119.2 . . ?
C44B C43B H43B 119.2 . . ?
N44B C44B C43B 122.3(5) . . ?
N44B C44B C45B 120.2(6) . . ?
C43B C44B C45B 117.5(5) . . ?
C46B C45B C44B 120.3(6) . . ?
C46B C45B H45B 119.8 . . ?
C44B C45B H45B 119.8 . . ?
C45B C46B C41B 122.9(5) . . ?
C45B C46B H46B 118.5 . . ?
C41B C46B H46B 118.5 . . ?
N44B C47B H47D 109.5 . . ?
N44B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
N44B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C44B N44B C47B 121.2(5) . . ?
C44B N44B C48B 120.0(5) . . ?
C47B N44B C48B 118.8(4) . . ?
N44B C48B H48D 109.5 . . ?
N44B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
N44B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1A B1A 1.413(6) . ?
F2A B1A 1.386(7) . ?
N1A C2A 1.310(6) . ?
N1A C1A 1.323(6) . ?
C1A N2A 1.395(6) . ?
C1A C3A 1.429(7) . ?
N2A C5A 1.384(6) . ?
N2A B1A 1.548(7) . ?
B1A N3A 1.550(7) . ?
N3A C6A 1.384(6) . ?
N3A C2A 1.410(6) . ?
C2A C8A 1.425(6) . ?
C3A C4A 1.377(7) . ?
C3A C21A 1.466(7) . ?
C4A C5A 1.385(7) . ?
C4A H4A 0.9500 . ?
C5A C11A 1.470(7) . ?
C6A C7A 1.392(7) . ?
C6A C31A 1.470(7) . ?
C7A C8A 1.380(7) . ?
C7A H7A 0.9500 . ?
C8A C41A 1.437(7) . ?
C11A C12A 1.398(6) . ?
C11A C16A 1.403(6) . ?
C12A C13A 1.392(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.398(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.386(7) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.385(7) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C22A 1.390(7) . ?
C21A C26A 1.394(7) . ?
C22A C23A 1.365(7) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.399(7) . ?
C23A H23A 0.9500 . ?
C24A N24A 1.384(7) . ?
C24A C25A 1.389(7) . ?
C25A C26A 1.374(7) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A N24A 1.454(6) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
N24A C28A 1.461(7) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C31A C32A 1.388(7) . ?
C31A C36A 1.392(7) . ?
C32A C33A 1.396(7) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.366(7) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.383(8) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.367(7) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41A C46A 1.395(6) . ?
C41A C42A 1.408(6) . ?
C42A C43A 1.376(7) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.398(7) . ?
C43A H43A 0.9500 . ?
C44A N44A 1.361(6) . ?
C44A C45A 1.407(6) . ?
C45A C46A 1.365(7) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47A N44A 1.451(6) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
N44A C48A 1.463(6) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
F1B B1B 1.397(7) . ?
F2B B1B 1.392(6) . ?
N1B C2B 1.294(6) . ?
N1B C1B 1.346(6) . ?
C1B N2B 1.403(6) . ?
C1B C3B 1.419(7) . ?
N2B C5B 1.386(6) . ?
N2B B1B 1.538(8) . ?
B1B N3B 1.566(7) . ?
N3B C6B 1.377(6) . ?
N3B C2B 1.402(6) . ?
C2B C8B 1.460(6) . ?
C3B C4B 1.393(6) . ?
C3B C21B 1.452(7) . ?
C4B C5B 1.390(7) . ?
C4B H4B 0.9500 . ?
C5B C11B 1.471(7) . ?
C6B C7B 1.408(7) . ?
C6B C31B 1.462(7) . ?
C7B C8B 1.393(7) . ?
C7B H7B 0.9500 . ?
C8B C41B 1.441(7) . ?
C11B C16B 1.395(7) . ?
C11B C12B 1.409(6) . ?
C12B C13B 1.400(7) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.353(7) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.380(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.377(7) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C26B 1.399(7) . ?
C21B C22B 1.414(6) . ?
C22B C23B 1.373(7) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.411(7) . ?
C23B H23B 0.9500 . ?
C24B N24B 1.353(7) . ?
C24B C25B 1.416(6) . ?
C25B C26B 1.360(7) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B N24B 1.447(6) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
N24B C28B 1.456(6) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C31B C32B 1.406(7) . ?
C31B C36B 1.410(7) . ?
C32B C33B 1.372(7) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.385(7) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.375(7) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.363(7) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C41B C46B 1.397(7) . ?
C41B C42B 1.408(6) . ?
C42B C43B 1.373(7) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.392(7) . ?
C43B H43B 0.9500 . ?
C44B N44B 1.373(6) . ?
C44B C45B 1.412(6) . ?
C45B C46B 1.363(7) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C47B N44B 1.423(6) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
N44B C48B 1.456(5) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A N1A C1A N2A 1.5(8) . . . . ?
C2A N1A C1A C3A -174.7(5) . . . . ?
N1A C1A N2A C5A -173.7(5) . . . . ?
C3A C1A N2A C5A 3.0(5) . . . . ?
N1A C1A N2A B1A 0.8(7) . . . . ?
C3A C1A N2A B1A 177.5(4) . . . . ?
C5A N2A B1A F2A 47.6(7) . . . . ?
C1A N2A B1A F2A -125.2(5) . . . . ?
C5A N2A B1A F1A -72.6(7) . . . . ?
C1A N2A B1A F1A 114.7(5) . . . . ?
C5A N2A B1A N3A 170.0(5) . . . . ?
C1A N2A B1A N3A -2.8(6) . . . . ?
F2A B1A N3A C6A -65.4(7) . . . . ?
F1A B1A N3A C6A 54.3(7) . . . . ?
N2A B1A N3A C6A 174.1(4) . . . . ?
F2A B1A N3A C2A 123.6(5) . . . . ?
F1A B1A N3A C2A -116.7(5) . . . . ?
N2A B1A N3A C2A 3.1(7) . . . . ?
C1A N1A C2A N3A -1.2(8) . . . . ?
C1A N1A C2A C8A -175.7(5) . . . . ?
C6A N3A C2A N1A -174.4(5) . . . . ?
B1A N3A C2A N1A -1.4(8) . . . . ?
C6A N3A C2A C8A 0.9(5) . . . . ?
B1A N3A C2A C8A 173.9(4) . . . . ?
N1A C1A C3A C4A 172.9(5) . . . . ?
N2A C1A C3A C4A -3.8(6) . . . . ?
N1A C1A C3A C21A -7.6(8) . . . . ?
N2A C1A C3A C21A 175.7(5) . . . . ?
C1A C3A C4A C5A 3.1(6) . . . . ?
C21A C3A C4A C5A -176.4(5) . . . . ?
C1A N2A C5A C4A -1.1(5) . . . . ?
B1A N2A C5A C4A -174.6(5) . . . . ?
C1A N2A C5A C11A 179.1(5) . . . . ?
B1A N2A C5A C11A 5.5(8) . . . . ?
C3A C4A C5A N2A -1.3(6) . . . . ?
C3A C4A C5A C11A 178.5(5) . . . . ?
C2A N3A C6A C7A -0.9(5) . . . . ?
B1A N3A C6A C7A -172.9(5) . . . . ?
C2A N3A C6A C31A 175.5(5) . . . . ?
B1A N3A C6A C31A 3.5(8) . . . . ?
N3A C6A C7A C8A 0.6(6) . . . . ?
C31A C6A C7A C8A -175.9(5) . . . . ?
C6A C7A C8A C2A 0.0(6) . . . . ?
C6A C7A C8A C41A 178.1(5) . . . . ?
N1A C2A C8A C7A 174.6(5) . . . . ?
N3A C2A C8A C7A -0.5(6) . . . . ?
N1A C2A C8A C41A -3.6(9) . . . . ?
N3A C2A C8A C41A -178.8(5) . . . . ?
N2A C5A C11A C12A -159.8(5) . . . . ?
C4A C5A C11A C12A 20.4(8) . . . . ?
N2A C5A C11A C16A 24.4(8) . . . . ?
C4A C5A C11A C16A -155.4(5) . . . . ?
C16A C11A C12A C13A -1.9(7) . . . . ?
C5A C11A C12A C13A -177.9(5) . . . . ?
C11A C12A C13A C14A 1.9(8) . . . . ?
C12A C13A C14A C15A -1.0(8) . . . . ?
C13A C14A C15A C16A 0.1(8) . . . . ?
C14A C15A C16A C11A -0.1(8) . . . . ?
C12A C11A C16A C15A 1.0(7) . . . . ?
C5A C11A C16A C15A 176.7(5) . . . . ?
C4A C3A C21A C22A 160.3(5) . . . . ?
C1A C3A C21A C22A -19.0(8) . . . . ?
C4A C3A C21A C26A -17.0(8) . . . . ?
C1A C3A C21A C26A 163.6(5) . . . . ?
C26A C21A C22A C23A -2.1(8) . . . . ?
C3A C21A C22A C23A -179.6(5) . . . . ?
C21A C22A C23A C24A 1.9(8) . . . . ?
C22A C23A C24A N24A 178.4(5) . . . . ?
C22A C23A C24A C25A -1.5(8) . . . . ?
N24A C24A C25A C26A -178.5(5) . . . . ?
C23A C24A C25A C26A 1.4(8) . . . . ?
C24A C25A C26A C21A -1.8(8) . . . . ?
C22A C21A C26A C25A 2.0(7) . . . . ?
C3A C21A C26A C25A 179.6(5) . . . . ?
C25A C24A N24A C27A -8.1(8) . . . . ?
C23A C24A N24A C27A 172.0(5) . . . . ?
C25A C24A N24A C28A -170.2(5) . . . . ?
C23A C24A N24A C28A 9.9(8) . . . . ?
N3A C6A C31A C32A 24.3(8) . . . . ?
C7A C6A C31A C32A -159.9(5) . . . . ?
N3A C6A C31A C36A -155.6(5) . . . . ?
C7A C6A C31A C36A 20.2(8) . . . . ?
C36A C31A C32A C33A 0.7(7) . . . . ?
C6A C31A C32A C33A -179.2(5) . . . . ?
C31A C32A C33A C34A -0.9(8) . . . . ?
C32A C33A C34A C35A 1.3(8) . . . . ?
C33A C34A C35A C36A -1.6(8) . . . . ?
C34A C35A C36A C31A 1.5(8) . . . . ?
C32A C31A C36A C35A -1.0(7) . . . . ?
C6A C31A C36A C35A 179.0(5) . . . . ?
C7A C8A C41A C46A 168.1(5) . . . . ?
C2A C8A C41A C46A -14.1(9) . . . . ?
C7A C8A C41A C42A -12.5(8) . . . . ?
C2A C8A C41A C42A 165.3(5) . . . . ?
C46A C41A C42A C43A 0.4(7) . . . . ?
C8A C41A C42A C43A -179.1(5) . . . . ?
C41A C42A C43A C44A -1.5(8) . . . . ?
C42A C43A C44A N44A -178.9(5) . . . . ?
C42A C43A C44A C45A 2.0(7) . . . . ?
N44A C44A C45A C46A 179.4(5) . . . . ?
C43A C44A C45A C46A -1.5(7) . . . . ?
C44A C45A C46A C41A 0.5(8) . . . . ?
C42A C41A C46A C45A 0.1(7) . . . . ?
C8A C41A C46A C45A 179.6(5) . . . . ?
C43A C44A N44A C47A -178.6(4) . . . . ?
C45A C44A N44A C47A 0.5(8) . . . . ?
C43A C44A N44A C48A -2.5(7) . . . . ?
C45A C44A N44A C48A 176.5(4) . . . . ?
C2B N1B C1B N2B -3.5(7) . . . . ?
C2B N1B C1B C3B -175.0(5) . . . . ?
N1B C1B N2B C5B -171.6(4) . . . . ?
C3B C1B N2B C5B 0.9(5) . . . . ?
N1B C1B N2B B1B 4.9(7) . . . . ?
C3B C1B N2B B1B 177.4(4) . . . . ?
C5B N2B B1B F2B 54.6(7) . . . . ?
C1B N2B B1B F2B -120.9(5) . . . . ?
C5B N2B B1B F1B -67.8(7) . . . . ?
C1B N2B B1B F1B 116.7(5) . . . . ?
C5B N2B B1B N3B 173.3(4) . . . . ?
C1B N2B B1B N3B -2.2(7) . . . . ?
F2B B1B N3B C6B -70.2(7) . . . . ?
F1B B1B N3B C6B 50.5(7) . . . . ?
N2B B1B N3B C6B 171.8(4) . . . . ?
F2B B1B N3B C2B 116.5(5) . . . . ?
F1B B1B N3B C2B -122.8(5) . . . . ?
N2B B1B N3B C2B -1.5(7) . . . . ?
C1B N1B C2B N3B -0.6(8) . . . . ?
C1B N1B C2B C8B -174.3(5) . . . . ?
C6B N3B C2B N1B -171.7(5) . . . . ?
B1B N3B C2B N1B 3.1(8) . . . . ?
C6B N3B C2B C8B 2.9(5) . . . . ?
B1B N3B C2B C8B 177.7(4) . . . . ?
N1B C1B C3B C4B 171.4(5) . . . . ?
N2B C1B C3B C4B -0.9(5) . . . . ?
N1B C1B C3B C21B -5.0(8) . . . . ?
N2B C1B C3B C21B -177.3(4) . . . . ?
C1B C3B C4B C5B 0.6(5) . . . . ?
C21B C3B C4B C5B 176.8(5) . . . . ?
C1B N2B C5B C4B -0.5(5) . . . . ?
B1B N2B C5B C4B -176.6(5) . . . . ?
C1B N2B C5B C11B 176.8(5) . . . . ?
B1B N2B C5B C11B 0.7(8) . . . . ?
C3B C4B C5B N2B 0.0(6) . . . . ?
C3B C4B C5B C11B -177.4(5) . . . . ?
C2B N3B C6B C7B -2.3(6) . . . . ?
B1B N3B C6B C7B -176.2(5) . . . . ?
C2B N3B C6B C31B 176.1(4) . . . . ?
B1B N3B C6B C31B 2.1(8) . . . . ?
N3B C6B C7B C8B 0.7(6) . . . . ?
C31B C6B C7B C8B -177.7(4) . . . . ?
C6B C7B C8B C41B 176.9(5) . . . . ?
C6B C7B C8B C2B 1.1(5) . . . . ?
N1B C2B C8B C7B 172.1(5) . . . . ?
N3B C2B C8B C7B -2.5(5) . . . . ?
N1B C2B C8B C41B -3.8(8) . . . . ?
N3B C2B C8B C41B -178.4(5) . . . . ?
N2B C5B C11B C16B 22.3(8) . . . . ?
C4B C5B C11B C16B -160.8(5) . . . . ?
N2B C5B C11B C12B -156.8(5) . . . . ?
C4B C5B C11B C12B 20.1(7) . . . . ?
C16B C11B C12B C13B 0.6(7) . . . . ?
C5B C11B C12B C13B 179.8(5) . . . . ?
C11B C12B C13B C14B 0.0(8) . . . . ?
C12B C13B C14B C15B 0.6(8) . . . . ?
C13B C14B C15B C16B -1.7(8) . . . . ?
C14B C15B C16B C11B 2.3(8) . . . . ?
C12B C11B C16B C15B -1.7(8) . . . . ?
C5B C11B C16B C15B 179.1(5) . . . . ?
C4B C3B C21B C26B -21.0(8) . . . . ?
C1B C3B C21B C26B 154.4(5) . . . . ?
C4B C3B C21B C22B 164.2(5) . . . . ?
C1B C3B C21B C22B -20.4(8) . . . . ?
C26B C21B C22B C23B -1.3(7) . . . . ?
C3B C21B C22B C23B 173.8(5) . . . . ?
C21B C22B C23B C24B -1.4(8) . . . . ?
C22B C23B C24B N24B -175.2(5) . . . . ?
C22B C23B C24B C25B 3.7(7) . . . . ?
N24B C24B C25B C26B 175.3(5) . . . . ?
C23B C24B C25B C26B -3.5(8) . . . . ?
C24B C25B C26B C21B 1.0(8) . . . . ?
C22B C21B C26B C25B 1.5(7) . . . . ?
C3B C21B C26B C25B -173.7(5) . . . . ?
C23B C24B N24B C27B -174.4(5) . . . . ?
C25B C24B N24B C27B 6.8(8) . . . . ?
C23B C24B N24B C28B -3.6(8) . . . . ?
C25B C24B N24B C28B 177.6(5) . . . . ?
N3B C6B C31B C32B 28.4(8) . . . . ?
C7B C6B C31B C32B -153.5(5) . . . . ?
N3B C6B C31B C36B -153.5(5) . . . . ?
C7B C6B C31B C36B 24.6(7) . . . . ?
C36B C31B C32B C33B 0.1(7) . . . . ?
C6B C31B C32B C33B 178.2(5) . . . . ?
C31B C32B C33B C34B 0.1(8) . . . . ?
C32B C33B C34B C35B -0.2(8) . . . . ?
C33B C34B C35B C36B 0.1(8) . . . . ?
C34B C35B C36B C31B 0.2(8) . . . . ?
C32B C31B C36B C35B -0.3(7) . . . . ?
C6B C31B C36B C35B -178.5(5) . . . . ?
C7B C8B C41B C46B 170.9(5) . . . . ?
C2B C8B C41B C46B -14.2(8) . . . . ?
C7B C8B C41B C42B -9.8(8) . . . . ?
C2B C8B C41B C42B 165.2(5) . . . . ?
C46B C41B C42B C43B 3.4(7) . . . . ?
C8B C41B C42B C43B -175.9(5) . . . . ?
C41B C42B C43B C44B -0.9(8) . . . . ?
C42B C43B C44B N44B 177.5(5) . . . . ?
C42B C43B C44B C45B -1.7(7) . . . . ?
N44B C44B C45B C46B -177.6(5) . . . . ?
C43B C44B C45B C46B 1.7(7) . . . . ?
C44B C45B C46B C41B 1.0(8) . . . . ?
C42B C41B C46B C45B -3.5(7) . . . . ?
C8B C41B C46B C45B 175.8(5) . . . . ?
C43B C44B N44B C47B 179.3(4) . . . . ?
C45B C44B N44B C47B -1.4(7) . . . . ?
C43B C44B N44B C48B -0.2(7) . . . . ?
C45B C44B N44B C48B 179.0(4) . . . . ?
