#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:13:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180294 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/08/7150861.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_7150861
loop_
_publ_author_name
'Maeda, Hiromitsu'
'Terasaki, Masahiro'
'Haketa, Yohei'
'Mihashi, Yuta'
'Kusunose, Yukio'
_publ_section_title
;
 BF2 complexes of α-alkyl-substituted dipyrrolyldiketones as acyclic
 anion receptors
;
_journal_issue                   3
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              433
_journal_page_last               436
_journal_paper_doi               10.1039/b718317h
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C15 H17 B F2 N2 O2'
_chemical_formula_sum            'C15 H17 B F2 N2 O2'
_chemical_formula_weight         306.12
_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                98.48(5)
_cell_angle_beta                 104.48(6)
_cell_angle_gamma                109.80(3)
_cell_formula_units_Z            4
_cell_length_a                   9.272(11)
_cell_length_b                   11.368(17)
_cell_length_c                   16.05(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1490(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_sigmaI/netI    0.1713
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12504
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.9487
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1080P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.2386
_reflns_number_gt                3324
_reflns_number_total             6399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718317h.txt
_cod_data_source_block           70616mae
_cod_original_cell_volume        1491(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150861
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
C1 C 0.8519(5) -0.5986(3) -0.1680(3) 0.0437(11) Uani 1 1 d . . .
H1 H 0.9025 -0.6332 -0.1218 0.066 Uiso 1 1 calc R . .
H2 H 0.8890 -0.6117 -0.2193 0.066 Uiso 1 1 calc R . .
H3 H 0.7339 -0.6436 -0.1864 0.066 Uiso 1 1 calc R . .
C2 C 0.8992(5) -0.4543(3) -0.1311(2) 0.0303(9) Uani 1 1 d . . .
H4 H 1.0186 -0.4097 -0.1116 0.036 Uiso 1 1 calc R . .
H5 H 0.8534 -0.4189 -0.1791 0.036 Uiso 1 1 calc R . .
C3 C 0.8413(4) -0.4265(3) -0.0548(2) 0.0262(8) Uani 1 1 d . . .
C4 C 0.7596(5) -0.5065(3) -0.0100(3) 0.0300(9) Uani 1 1 d . . .
H6 H 0.7252 -0.5978 -0.0229 0.036 Uiso 1 1 calc R . .
C5 C 0.7369(4) -0.4296(3) 0.0570(2) 0.0288(9) Uani 1 1 d . . .
H7 H 0.6853 -0.4590 0.0986 0.035 Uiso 1 1 calc R . .
C6 C 0.8024(4) -0.3027(3) 0.0528(2) 0.0258(8) Uani 1 1 d . . .
C7 C 0.8157(4) -0.1841(3) 0.1051(2) 0.0241(8) Uani 1 1 d . . .
C8 C 0.7786(4) -0.1736(3) 0.1833(2) 0.0276(9) Uani 1 1 d . . .
H8 H 0.7254 -0.2489 0.2004 0.033 Uiso 1 1 calc R . .
C9 C 0.8197(4) -0.0518(3) 0.2367(2) 0.0234(8) Uani 1 1 d . . .
C10 C 0.8124(4) -0.0292(3) 0.3241(2) 0.0276(8) Uani 1 1 d . . .
C11 C 0.7589(4) -0.1134(3) 0.3744(2) 0.0294(9) Uani 1 1 d . . .
H9 H 0.7140 -0.2052 0.3553 0.035 Uiso 1 1 calc R . .
C12 C 0.7825(4) -0.0398(3) 0.4579(2) 0.0288(8) Uani 1 1 d . . .
H10 H 0.7550 -0.0725 0.5054 0.035 Uiso 1 1 calc R . .
C13 C 0.8532(4) 0.0893(3) 0.4595(2) 0.0262(8) Uani 1 1 d . . .
C14 C 0.9088(5) 0.2079(3) 0.5320(2) 0.0315(9) Uani 1 1 d . . .
H11 H 0.8642 0.2687 0.5087 0.038 Uiso 1 1 calc R . .
H12 H 1.0284 0.2503 0.5506 0.038 Uiso 1 1 calc R . .
C15 C 0.8590(5) 0.1824(4) 0.6128(3) 0.0420(10) Uani 1 1 d . . .
H13 H 0.7406 0.1423 0.5953 0.063 Uiso 1 1 calc R . .
H14 H 0.8992 0.2642 0.6579 0.063 Uiso 1 1 calc R . .
H15 H 0.9050 0.1241 0.6373 0.063 Uiso 1 1 calc R . .
C16 C 1.4667(5) 0.7639(3) 0.9114(2) 0.0320(9) Uani 1 1 d . . .
H16 H 1.4715 0.6958 0.9416 0.048 Uiso 1 1 calc R . .
H17 H 1.4363 0.8246 0.9459 0.048 Uiso 1 1 calc R . .
H18 H 1.5730 0.8102 0.9060 0.048 Uiso 1 1 calc R . .
C17 C 1.3428(5) 0.7043(3) 0.8202(3) 0.0328(9) Uani 1 1 d . . .
H19 H 1.2361 0.6565 0.8260 0.039 Uiso 1 1 calc R . .
H20 H 1.3337 0.7739 0.7914 0.039 Uiso 1 1 calc R . .
C18 C 1.3845(4) 0.6139(3) 0.7621(2) 0.0254(8) Uani 1 1 d . . .
C19 C 1.5011(4) 0.5613(3) 0.7837(2) 0.0284(8) Uani 1 1 d . . .
H21 H 1.5727 0.5750 0.8414 0.034 Uiso 1 1 calc R . .
C20 C 1.4926(4) 0.4850(3) 0.7046(2) 0.0282(8) Uani 1 1 d . . .
H22 H 1.5581 0.4376 0.6987 0.034 Uiso 1 1 calc R . .
C21 C 1.3705(4) 0.4905(3) 0.6354(2) 0.0237(8) Uani 1 1 d . . .
C22 C 1.3197(4) 0.4360(3) 0.5430(2) 0.0215(7) Uani 1 1 d . . .
C23 C 1.3788(4) 0.3547(3) 0.5036(2) 0.0247(8) Uani 1 1 d . . .
H23 H 1.4646 0.3377 0.5389 0.030 Uiso 1 1 calc R . .
C24 C 1.3142(4) 0.2973(3) 0.4127(3) 0.0249(8) Uani 1 1 d . . .
C25 C 1.3615(4) 0.2061(3) 0.3700(2) 0.0241(8) Uani 1 1 d . . .
C26 C 1.4792(4) 0.1596(3) 0.4023(3) 0.0292(9) Uani 1 1 d . . .
H24 H 1.5524 0.1863 0.4612 0.035 Uiso 1 1 calc R . .
C27 C 1.4697(4) 0.0659(3) 0.3314(2) 0.0278(8) Uani 1 1 d . . .
H25 H 1.5367 0.0182 0.3340 0.033 Uiso 1 1 calc R . .
C28 C 1.3468(4) 0.0542(3) 0.2568(2) 0.0240(8) Uani 1 1 d . . .
C29 C 1.2809(5) -0.0365(3) 0.1676(3) 0.0312(9) Uani 1 1 d . . .
H26 H 1.2449 0.0077 0.1229 0.037 Uiso 1 1 calc R . .
H27 H 1.1845 -0.1109 0.1655 0.037 Uiso 1 1 calc R . .
C30 C 1.4003(5) -0.0873(3) 0.1419(3) 0.0358(10) Uani 1 1 d . . .
H28 H 1.4931 -0.0150 0.1397 0.054 Uiso 1 1 calc R . .
H29 H 1.3468 -0.1491 0.0833 0.054 Uiso 1 1 calc R . .
H30 H 1.4379 -0.1304 0.1861 0.054 Uiso 1 1 calc R . .
N1 N 0.8654(3) -0.3036(2) -0.01601(19) 0.0243(7) Uani 1 1 d . . .
H31 H 0.9144 -0.2346 -0.0327 0.029 Uiso 1 1 calc R . .
N2 N 0.8689(4) 0.0940(3) 0.37830(19) 0.0258(7) Uani 1 1 d . . .
H32 H 0.9096 0.1656 0.3623 0.031 Uiso 1 1 calc R . .
N3 N 1.3083(3) 0.5696(2) 0.67359(19) 0.0232(7) Uani 1 1 d . . .
H33 H 1.2292 0.5888 0.6442 0.028 Uiso 1 1 calc R . .
N4 N 1.2854(3) 0.1412(2) 0.2822(2) 0.0261(7) Uani 1 1 d . . .
H34 H 1.2064 0.1541 0.2466 0.031 Uiso 1 1 calc R . .
O1 O 0.8773(3) -0.0813(2) 0.07669(15) 0.0246(6) Uani 1 1 d . . .
O2 O 0.8788(3) 0.0533(2) 0.21025(16) 0.0259(6) Uani 1 1 d . . .
O3 O 1.2044(3) 0.4653(2) 0.49521(16) 0.0274(6) Uani 1 1 d . . .
O4 O 1.1978(3) 0.3235(2) 0.36232(16) 0.0284(6) Uani 1 1 d . . .
B1 B 0.8880(5) 0.0462(4) 0.1198(3) 0.0242(9) Uani 1 1 d . . .
B2 B 1.1471(5) 0.4241(4) 0.3976(3) 0.0248(9) Uani 1 1 d . . .
F1 F 1.0371(2) 0.13766(17) 0.12557(13) 0.0308(5) Uani 1 1 d . . .
F2 F 0.7651(3) 0.07300(19) 0.06814(14) 0.0372(6) Uani 1 1 d . . .
F3 F 1.1971(3) 0.52848(18) 0.36422(14) 0.0360(6) Uani 1 1 d . . .
F4 F 0.9766(2) 0.36778(17) 0.37000(13) 0.0306(5) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
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
C2 C1 H1 109.5 . . ?
C2 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
C2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
C3 C2 C1 112.8(3) . . ?
C3 C2 H4 109.0 . . ?
C1 C2 H4 109.0 . . ?
C3 C2 H5 109.0 . . ?
C1 C2 H5 109.0 . . ?
H4 C2 H5 107.8 . . ?
N1 C3 C4 107.1(3) . . ?
N1 C3 C2 121.1(3) . . ?
C4 C3 C2 131.8(3) . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 H6 126.0 . . ?
C5 C4 H6 126.0 . . ?
C6 C5 C4 108.1(3) . . ?
C6 C5 H7 126.0 . . ?
C4 C5 H7 126.0 . . ?
N1 C6 C5 106.7(3) . . ?
N1 C6 C7 120.8(3) . . ?
C5 C6 C7 132.5(3) . . ?
O1 C7 C8 121.2(3) . . ?
O1 C7 C6 114.9(3) . . ?
C8 C7 C6 123.7(3) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
O2 C9 C8 121.3(3) . . ?
O2 C9 C10 114.7(3) . . ?
C8 C9 C10 123.9(3) . . ?
N2 C10 C11 106.3(3) . . ?
N2 C10 C9 122.2(3) . . ?
C11 C10 C9 131.5(3) . . ?
C10 C11 C12 107.9(3) . . ?
C10 C11 H9 126.0 . . ?
C12 C11 H9 126.0 . . ?
C13 C12 C11 108.1(3) . . ?
C13 C12 H10 126.0 . . ?
C11 C12 H10 126.0 . . ?
N2 C13 C12 107.1(3) . . ?
N2 C13 C14 122.2(3) . . ?
C12 C13 C14 130.8(3) . . ?
C13 C14 C15 113.5(3) . . ?
C13 C14 H11 108.9 . . ?
C15 C14 H11 108.9 . . ?
C13 C14 H12 108.9 . . ?
C15 C14 H12 108.9 . . ?
H11 C14 H12 107.7 . . ?
C14 C15 H13 109.5 . . ?
C14 C15 H14 109.5 . . ?
H13 C15 H14 109.5 . . ?
C14 C15 H15 109.5 . . ?
H13 C15 H15 109.5 . . ?
H14 C15 H15 109.5 . . ?
C17 C16 H16 109.5 . . ?
C17 C16 H17 109.5 . . ?
H16 C16 H17 109.5 . . ?
C17 C16 H18 109.5 . . ?
H16 C16 H18 109.5 . . ?
H17 C16 H18 109.5 . . ?
C18 C17 C16 112.6(3) . . ?
C18 C17 H19 109.1 . . ?
C16 C17 H19 109.1 . . ?
C18 C17 H20 109.1 . . ?
C16 C17 H20 109.1 . . ?
H19 C17 H20 107.8 . . ?
N3 C18 C19 107.5(3) . . ?
N3 C18 C17 122.3(3) . . ?
C19 C18 C17 130.2(4) . . ?
C20 C19 C18 107.2(3) . . ?
C20 C19 H21 126.4 . . ?
C18 C19 H21 126.4 . . ?
C19 C20 C21 108.0(3) . . ?
C19 C20 H22 126.0 . . ?
C21 C20 H22 126.0 . . ?
N3 C21 C20 106.4(3) . . ?
N3 C21 C22 123.3(3) . . ?
C20 C21 C22 130.3(3) . . ?
O3 C22 C23 121.1(3) . . ?
O3 C22 C21 114.7(3) . . ?
C23 C22 C21 124.1(3) . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
O4 C24 C23 120.1(3) . . ?
O4 C24 C25 116.7(3) . . ?
C23 C24 C25 123.1(3) . . ?
N4 C25 C26 106.6(3) . . ?
N4 C25 C24 122.2(3) . . ?
C26 C25 C24 131.2(4) . . ?
C25 C26 C27 107.0(4) . . ?
C25 C26 H24 126.5 . . ?
C27 C26 H24 126.5 . . ?
C28 C27 C26 108.8(3) . . ?
C28 C27 H25 125.6 . . ?
C26 C27 H25 125.6 . . ?
N4 C28 C27 105.9(3) . . ?
N4 C28 C29 123.9(3) . . ?
C27 C28 C29 130.1(3) . . ?
C28 C29 C30 114.3(3) . . ?
C28 C29 H26 108.7 . . ?
C30 C29 H26 108.7 . . ?
C28 C29 H27 108.7 . . ?
C30 C29 H27 108.7 . . ?
H26 C29 H27 107.6 . . ?
C29 C30 H28 109.5 . . ?
C29 C30 H29 109.5 . . ?
H28 C30 H29 109.5 . . ?
C29 C30 H30 109.5 . . ?
H28 C30 H30 109.5 . . ?
H29 C30 H30 109.5 . . ?
C3 N1 C6 110.2(3) . . ?
C3 N1 H31 124.9 . . ?
C6 N1 H31 124.9 . . ?
C13 N2 C10 110.7(3) . . ?
C13 N2 H32 124.7 . . ?
C10 N2 H32 124.7 . . ?
C18 N3 C21 111.0(3) . . ?
C18 N3 H33 124.5 . . ?
C21 N3 H33 124.5 . . ?
C28 N4 C25 111.7(3) . . ?
C28 N4 H34 124.1 . . ?
C25 N4 H34 124.1 . . ?
C7 O1 B1 121.2(3) . . ?
C9 O2 B1 121.4(3) . . ?
C22 O3 B2 121.3(3) . . ?
C24 O4 B2 121.7(3) . . ?
F2 B1 F1 109.4(3) . . ?
F2 B1 O2 110.2(3) . . ?
F1 B1 O2 108.0(3) . . ?
F2 B1 O1 109.2(3) . . ?
F1 B1 O1 107.8(3) . . ?
O2 B1 O1 112.2(3) . . ?
F3 B2 F4 109.9(3) . . ?
F3 B2 O3 109.7(3) . . ?
F4 B2 O3 107.2(3) . . ?
F3 B2 O4 110.8(3) . . ?
F4 B2 O4 106.0(3) . . ?
O3 B2 O4 113.1(3) . . ?
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
C1 C2 1.527(5) . ?
C1 H1 0.9800 . ?
C1 H2 0.9800 . ?
C1 H3 0.9800 . ?
C2 C3 1.490(5) . ?
C2 H4 0.9900 . ?
C2 H5 0.9900 . ?
C3 N1 1.361(4) . ?
C3 C4 1.383(5) . ?
C4 C5 1.389(5) . ?
C4 H6 0.9500 . ?
C5 C6 1.382(5) . ?
C5 H7 0.9500 . ?
C6 N1 1.374(4) . ?
C6 C7 1.428(5) . ?
C7 O1 1.318(4) . ?
C7 C8 1.381(5) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 O2 1.315(4) . ?
C9 C10 1.412(5) . ?
C10 N2 1.381(4) . ?
C10 C11 1.386(5) . ?
C11 C12 1.395(5) . ?
C11 H9 0.9500 . ?
C12 C13 1.383(5) . ?
C12 H10 0.9500 . ?
C13 N2 1.355(5) . ?
C13 C14 1.484(5) . ?
C14 C15 1.516(5) . ?
C14 H11 0.9900 . ?
C14 H12 0.9900 . ?
C15 H13 0.9800 . ?
C15 H14 0.9800 . ?
C15 H15 0.9800 . ?
C16 C17 1.504(6) . ?
C16 H16 0.9800 . ?
C16 H17 0.9800 . ?
C16 H18 0.9800 . ?
C17 C18 1.498(5) . ?
C17 H19 0.9900 . ?
C17 H20 0.9900 . ?
C18 N3 1.348(5) . ?
C18 C19 1.399(5) . ?
C19 C20 1.397(5) . ?
C19 H21 0.9500 . ?
C20 C21 1.399(5) . ?
C20 H22 0.9500 . ?
C21 N3 1.371(4) . ?
C21 C22 1.409(5) . ?
C22 O3 1.322(4) . ?
C22 C23 1.378(4) . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 O4 1.326(4) . ?
C24 C25 1.410(4) . ?
C25 N4 1.367(5) . ?
C25 C26 1.389(5) . ?
C26 C27 1.403(5) . ?
C26 H24 0.9500 . ?
C27 C28 1.385(5) . ?
C27 H25 0.9500 . ?
C28 N4 1.358(4) . ?
C28 C29 1.479(5) . ?
C29 C30 1.523(4) . ?
C29 H26 0.9900 . ?
C29 H27 0.9900 . ?
C30 H28 0.9800 . ?
C30 H29 0.9800 . ?
C30 H30 0.9800 . ?
N1 H31 0.8800 . ?
N2 H32 0.8800 . ?
N3 H33 0.8800 . ?
N4 H34 0.8800 . ?
O1 B1 1.471(5) . ?
O2 B1 1.467(5) . ?
O3 B2 1.468(5) . ?
O4 B2 1.469(4) . ?
B1 F2 1.385(5) . ?
B1 F1 1.392(4) . ?
B2 F3 1.360(4) . ?
B2 F4 1.409(5) . ?
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
C1 C2 C3 N1 -176.9(3) . . . . ?
C1 C2 C3 C4 3.0(6) . . . . ?
N1 C3 C4 C5 -0.8(4) . . . . ?
C2 C3 C4 C5 179.4(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 N1 -0.6(4) . . . . ?
C4 C5 C6 C7 -179.0(4) . . . . ?
N1 C6 C7 O1 6.2(5) . . . . ?
C5 C6 C7 O1 -175.5(4) . . . . ?
N1 C6 C7 C8 -169.3(3) . . . . ?
C5 C6 C7 C8 8.9(7) . . . . ?
O1 C7 C8 C9 -5.6(5) . . . . ?
C6 C7 C8 C9 169.7(3) . . . . ?
C7 C8 C9 O2 6.8(5) . . . . ?
C7 C8 C9 C10 -169.0(3) . . . . ?
O2 C9 C10 N2 -2.4(5) . . . . ?
C8 C9 C10 N2 173.6(3) . . . . ?
O2 C9 C10 C11 -180.0(4) . . . . ?
C8 C9 C10 C11 -3.9(6) . . . . ?
N2 C10 C11 C12 0.6(4) . . . . ?
C9 C10 C11 C12 178.4(4) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C11 C12 C13 N2 1.2(4) . . . . ?
C11 C12 C13 C14 -177.8(4) . . . . ?
N2 C13 C14 C15 171.9(3) . . . . ?
C12 C13 C14 C15 -9.2(6) . . . . ?
C16 C17 C18 N3 -166.9(3) . . . . ?
C16 C17 C18 C19 12.2(5) . . . . ?
N3 C18 C19 C20 0.5(4) . . . . ?
C17 C18 C19 C20 -178.7(3) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C19 C20 C21 N3 0.1(4) . . . . ?
C19 C20 C21 C22 176.6(3) . . . . ?
N3 C21 C22 O3 -1.0(4) . . . . ?
C20 C21 C22 O3 -176.9(3) . . . . ?
N3 C21 C22 C23 -178.9(3) . . . . ?
C20 C21 C22 C23 5.2(5) . . . . ?
O3 C22 C23 C24 -2.5(5) . . . . ?
C21 C22 C23 C24 175.3(3) . . . . ?
C22 C23 C24 O4 2.0(5) . . . . ?
C22 C23 C24 C25 -175.1(3) . . . . ?
O4 C24 C25 N4 -3.9(5) . . . . ?
C23 C24 C25 N4 173.3(3) . . . . ?
O4 C24 C25 C26 178.7(3) . . . . ?
C23 C24 C25 C26 -4.1(5) . . . . ?
N4 C25 C26 C27 -0.1(4) . . . . ?
C24 C25 C26 C27 177.6(3) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C26 C27 C28 N4 1.0(4) . . . . ?
C26 C27 C28 C29 -175.3(3) . . . . ?
N4 C28 C29 C30 158.1(3) . . . . ?
C27 C28 C29 C30 -26.1(5) . . . . ?
C4 C3 N1 C6 0.4(4) . . . . ?
C2 C3 N1 C6 -179.7(3) . . . . ?
C5 C6 N1 C3 0.1(4) . . . . ?
C7 C6 N1 C3 178.7(3) . . . . ?
C12 C13 N2 C10 -0.9(4) . . . . ?
C14 C13 N2 C10 178.2(3) . . . . ?
C11 C10 N2 C13 0.2(4) . . . . ?
C9 C10 N2 C13 -177.9(3) . . . . ?
C19 C18 N3 C21 -0.5(4) . . . . ?
C17 C18 N3 C21 178.8(3) . . . . ?
C20 C21 N3 C18 0.2(3) . . . . ?
C22 C21 N3 C18 -176.5(3) . . . . ?
C27 C28 N4 C25 -1.2(4) . . . . ?
C29 C28 N4 C25 175.5(3) . . . . ?
C26 C25 N4 C28 0.8(4) . . . . ?
C24 C25 N4 C28 -177.2(3) . . . . ?
C8 C7 O1 B1 -8.7(5) . . . . ?
C6 C7 O1 B1 175.6(3) . . . . ?
C8 C9 O2 B1 6.5(5) . . . . ?
C10 C9 O2 B1 -177.4(3) . . . . ?
C23 C22 O3 B2 -6.7(4) . . . . ?
C21 C22 O3 B2 175.3(3) . . . . ?
C23 C24 O4 B2 7.6(4) . . . . ?
C25 C24 O4 B2 -175.1(3) . . . . ?
C9 O2 B1 F2 103.0(3) . . . . ?
C9 O2 B1 F1 -137.6(3) . . . . ?
C9 O2 B1 O1 -18.9(4) . . . . ?
C7 O1 B1 F2 -102.4(4) . . . . ?
C7 O1 B1 F1 138.8(3) . . . . ?
C7 O1 B1 O2 20.0(4) . . . . ?
C22 O3 B2 F3 -109.4(3) . . . . ?
C22 O3 B2 F4 131.3(3) . . . . ?
C22 O3 B2 O4 14.8(4) . . . . ?
C24 O4 B2 F3 108.3(4) . . . . ?
C24 O4 B2 F4 -132.5(3) . . . . ?
C24 O4 B2 O3 -15.3(4) . . . . ?
