#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/81/7118104.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_7118104
loop_
_publ_author_name
'Firoj Ali'
'Anila H. A.'
'Nandaraj Taye'
'Rajesh G. Gonnade'
'Samit Chattopadhyay'
'Amitava Das'
_publ_section_title
;
 A fluorescent probe for specific detection of cysteine in the lipid dense
 region of cells
;
_journal_name_full               Chem.Commun.
_journal_page_first              16932
_journal_paper_doi               10.1039/C5cc07450A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C29 H25 B F2 N2 O2'
_chemical_formula_sum            'C29 H25 B F2 N2 O2'
_chemical_formula_weight         482.32
_chemical_name_systematic        ER_F
_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
_audit_update_record
;
2015-08-27 deposited with the CCDC.
2015-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                108.143(3)
_cell_angle_beta                 95.509(4)
_cell_angle_gamma                106.047(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4699(7)
_cell_length_b                   10.9521(7)
_cell_length_c                   12.2593(7)
_cell_measurement_reflns_used    7701
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.20
_cell_volume                     1258.03(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24454
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.9608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,(BRUKER,2006)
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+0.2565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                3842
_reflns_number_total             5573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc07450a2.cif
_cod_data_source_block           feroz_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4093 2015-10-18 17:28:56Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7118104
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
F23 F 0.62954(11) 0.03253(11) 0.44023(10) 0.0692(3) Uani 1 1 d . . .
F24 F 0.82919(13) 0.14063(12) 0.56706(10) 0.0743(4) Uani 1 1 d . . .
O32 O 0.31984(16) 0.11933(17) 1.05877(13) 0.0821(5) Uani 1 1 d . . .
O34 O 0.4475(2) 0.2998(2) 1.21290(15) 0.1134(7) Uani 1 1 d . . .
N13 N 0.82767(14) 0.10987(14) 0.36389(13) 0.0517(4) Uani 1 1 d . . .
N14 N 0.72745(14) 0.27342(14) 0.48543(12) 0.0479(3) Uani 1 1 d . . .
C1 C 0.8018(2) 0.4450(3) 0.07761(18) 0.0722(6) Uani 1 1 d . . .
H1 H 0.7416 0.4227 0.0081 0.087 Uiso 1 1 calc R . .
C2 C 0.7732(2) 0.3683(2) 0.14764(17) 0.0625(5) Uani 1 1 d . . .
H2 H 0.6935 0.2950 0.1254 0.075 Uiso 1 1 calc R . .
C3 C 0.86210(17) 0.39928(17) 0.25097(14) 0.0491(4) Uani 1 1 d . . .
C4 C 0.9796(2) 0.5086(2) 0.28174(17) 0.0635(5) Uani 1 1 d . . .
H4 H 1.0408 0.5305 0.3506 0.076 Uiso 1 1 calc R . .
C5 C 1.0072(2) 0.5855(2) 0.2114(2) 0.0741(6) Uani 1 1 d . . .
H5 H 1.0865 0.6593 0.2333 0.089 Uiso 1 1 calc R . .
C6 C 0.9180(2) 0.5536(2) 0.10939(19) 0.0717(6) Uani 1 1 d . . .
H6 H 0.9365 0.6056 0.0621 0.086 Uiso 1 1 calc R . .
C7 C 0.83039(16) 0.31484(17) 0.32538(14) 0.0481(4) Uani 1 1 d . . .
C8 C 0.76562(17) 0.35506(17) 0.41939(14) 0.0483(4) Uani 1 1 d . . .
C9 C 0.86215(18) 0.19441(18) 0.29865(16) 0.0526(4) Uani 1 1 d . . .
C10 C 0.9298(2) 0.1330(2) 0.21157(18) 0.0642(5) Uani 1 1 d . . .
C11 C 0.9322(2) 0.0148(2) 0.2275(2) 0.0706(6) Uani 1 1 d . . .
H11 H 0.9696 -0.0469 0.1830 0.085 Uiso 1 1 calc R . .
C12 C 0.86996(19) 0.00162(19) 0.32053(18) 0.0592(5) Uani 1 1 d . . .
C15 C 0.66489(18) 0.33470(18) 0.56824(15) 0.0511(4) Uani 1 1 d . . .
C16 C 0.6640(2) 0.45784(19) 0.55609(16) 0.0593(5) Uani 1 1 d . . .
H16 H 0.6279 0.5193 0.6025 0.071 Uiso 1 1 calc R . .
C17 C 0.7251(2) 0.47295(19) 0.46478(16) 0.0573(5) Uani 1 1 d . . .
C18 C 0.60816(18) 0.27363(19) 0.64871(15) 0.0539(4) Uani 1 1 d . . .
H18 H 0.6125 0.1879 0.6415 0.065 Uiso 1 1 calc R . .
C19 C 0.7431(3) 0.5913(2) 0.4246(2) 0.0831(7) Uani 1 1 d . . .
H19A H 0.6920 0.6465 0.4631 0.125 Uiso 1 1 calc R . .
H19B H 0.7113 0.5590 0.3414 0.125 Uiso 1 1 calc R . .
H19C H 0.8374 0.6445 0.4436 0.125 Uiso 1 1 calc R . .
C20 C 0.9891(3) 0.1839(3) 0.1212(2) 0.0909(8) Uani 1 1 d . . .
H20A H 1.0353 0.1250 0.0802 0.136 Uiso 1 1 calc R . .
H20B H 1.0521 0.2741 0.1589 0.136 Uiso 1 1 calc R . .
H20C H 0.9177 0.1853 0.0667 0.136 Uiso 1 1 calc R . .
C21 C 0.8485(2) -0.1109(2) 0.3674(2) 0.0697(6) Uani 1 1 d . . .
H21A H 0.8905 -0.0750 0.4489 0.105 Uiso 1 1 calc R . .
H21B H 0.8880 -0.1759 0.3251 0.105 Uiso 1 1 calc R . .
H21C H 0.7530 -0.1544 0.3586 0.105 Uiso 1 1 calc R . .
C25 C 0.54993(19) 0.3326(2) 0.73272(15) 0.0555(4) Uani 1 1 d . . .
H25 H 0.5472 0.4186 0.7389 0.067 Uiso 1 1 calc R . .
C26 C 0.49002(18) 0.27582(19) 0.81594(14) 0.0529(4) Uani 1 1 d . . .
C27 C 0.4978(2) 0.1536(2) 0.82440(16) 0.0634(5) Uani 1 1 d . . .
H27 H 0.5416 0.1044 0.7741 0.076 Uiso 1 1 calc R . .
C28 C 0.4422(2) 0.1047(2) 0.90510(17) 0.0667(5) Uani 1 1 d . . .
H28 H 0.4483 0.0231 0.9093 0.080 Uiso 1 1 calc R . .
C29 C 0.3775(2) 0.1765(2) 0.97963(16) 0.0630(5) Uani 1 1 d . . .
C30 C 0.3639(2) 0.2945(2) 0.97287(18) 0.0720(6) Uani 1 1 d . . .
H30 H 0.3174 0.3410 1.0224 0.086 Uiso 1 1 calc R . .
C31 C 0.4202(2) 0.3439(2) 0.89129(17) 0.0654(5) Uani 1 1 d . . .
H31 H 0.4112 0.4243 0.8866 0.078 Uiso 1 1 calc R . .
C33 C 0.3682(2) 0.1850(3) 1.17423(19) 0.0707(6) Uani 1 1 d . . .
C35 C 0.3096(3) 0.1035(3) 1.2426(2) 0.0857(7) Uani 1 1 d . . .
H35 H 0.2352 0.0255 1.2053 0.103 Uiso 1 1 calc R . .
C36 C 0.3558(3) 0.1347(3) 1.3503(2) 0.1034(9) Uani 1 1 d . . .
H36A H 0.4301 0.2122 1.3892 0.124 Uiso 1 1 calc R . .
H36B H 0.3155 0.0801 1.3907 0.124 Uiso 1 1 calc R . .
B22 B 0.7516(2) 0.1351(2) 0.46624(17) 0.0510(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'
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'
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'
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
C33 O32 C29 119.08(17) . .
C12 N13 C9 108.41(15) . .
C12 N13 B22 126.01(16) . .
C9 N13 B22 125.57(14) . .
C15 N14 C8 108.46(14) . .
C15 N14 B22 126.30(14) . .
C8 N14 B22 125.24(14) . .
C6 C1 C2 120.48(19) . .
C6 C1 H1 119.8 . .
C2 C1 H1 119.8 . .
C1 C2 C3 120.56(19) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 118.46(17) . .
C4 C3 C7 121.56(16) . .
C2 C3 C7 119.98(16) . .
C3 C4 C5 120.66(18) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 120.2(2) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C1 C6 C5 119.66(19) . .
C1 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C9 C7 C8 120.96(16) . .
C9 C7 C3 119.25(15) . .
C8 C7 C3 119.76(15) . .
N14 C8 C7 120.69(15) . .
N14 C8 C17 107.91(14) . .
C7 C8 C17 131.39(16) . .
C7 C9 N13 120.41(15) . .
C7 C9 C10 132.06(17) . .
N13 C9 C10 107.53(16) . .
C11 C10 C9 105.84(18) . .
C11 C10 C20 125.41(18) . .
C9 C10 C20 128.75(19) . .
C10 C11 C12 109.50(17) . .
C10 C11 H11 125.2 . .
C12 C11 H11 125.2 . .
N13 C12 C11 108.72(17) . .
N13 C12 C21 123.34(18) . .
C11 C12 C21 127.93(18) . .
N14 C15 C16 108.33(15) . .
N14 C15 C18 122.53(16) . .
C16 C15 C18 129.11(16) . .
C17 C16 C15 109.15(16) . .
C17 C16 H16 125.4 . .
C15 C16 H16 125.4 . .
C16 C17 C8 106.15(16) . .
C16 C17 C19 124.93(17) . .
C8 C17 C19 128.92(17) . .
C25 C18 C15 123.97(17) . .
C25 C18 H18 118.0 . .
C15 C18 H18 118.0 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C10 C20 H20A 109.5 . .
C10 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C10 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C12 C21 H21A 109.5 . .
C12 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C12 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C18 C25 C26 126.54(18) . .
C18 C25 H25 116.7 . .
C26 C25 H25 116.7 . .
C31 C26 C27 117.08(17) . .
C31 C26 C25 119.81(17) . .
C27 C26 C25 123.10(16) . .
C28 C27 C26 121.39(18) . .
C28 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
C27 C28 C29 119.73(19) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C30 C29 C28 121.21(18) . .
C30 C29 O32 121.71(19) . .
C28 C29 O32 116.99(19) . .
C29 C30 C31 119.01(19) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
C30 C31 C26 121.53(19) . .
C30 C31 H31 119.2 . .
C26 C31 H31 119.2 . .
O34 C33 O32 121.8(2) . .
O34 C33 C35 126.4(2) . .
O32 C33 C35 111.8(2) . .
C36 C35 C33 122.7(3) . .
C36 C35 H35 118.7 . .
C33 C35 H35 118.7 . .
C35 C36 H36A 120.0 . .
C35 C36 H36B 120.0 . .
H36A C36 H36B 120.0 . .
F23 B22 F24 108.66(16) . .
F23 B22 N13 110.74(14) . .
F24 B22 N13 110.18(15) . .
F23 B22 N14 110.28(15) . .
F24 B22 N14 109.91(14) . .
N13 B22 N14 107.06(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F23 B22 1.379(2) .
F24 B22 1.387(2) .
O32 C33 1.343(3) .
O32 C29 1.407(2) .
O34 C33 1.213(3) .
N13 C12 1.352(2) .
N13 C9 1.400(2) .
N13 B22 1.544(2) .
N14 C15 1.362(2) .
N14 C8 1.389(2) .
N14 B22 1.554(2) .
C1 C6 1.367(3) .
C1 C2 1.375(3) .
C1 H1 0.9300 .
C2 C3 1.385(3) .
C2 H2 0.9300 .
C3 C4 1.380(3) .
C3 C7 1.487(2) .
C4 C5 1.380(3) .
C4 H4 0.9300 .
C5 C6 1.372(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C9 1.397(2) .
C7 C8 1.407(2) .
C8 C17 1.434(2) .
C9 C10 1.434(3) .
C10 C11 1.375(3) .
C10 C20 1.499(3) .
C11 C12 1.393(3) .
C11 H11 0.9300 .
C12 C21 1.487(3) .
C15 C16 1.405(3) .
C15 C18 1.441(2) .
C16 C17 1.372(3) .
C16 H16 0.9300 .
C17 C19 1.497(3) .
C18 C25 1.332(2) .
C18 H18 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C25 C26 1.457(3) .
C25 H25 0.9300 .
C26 C31 1.395(3) .
C26 C27 1.398(3) .
C27 C28 1.368(3) .
C27 H27 0.9300 .
C28 C29 1.370(3) .
C28 H28 0.9300 .
C29 C30 1.366(3) .
C30 C31 1.383(3) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C33 C35 1.462(3) .
C35 C36 1.266(4) .
C35 H35 0.9300 .
C36 H36A 0.9300 .
C36 H36B 0.9300 .
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
C6 C1 C2 C3 -0.5(3) . . . .
C1 C2 C3 C4 0.0(3) . . . .
C1 C2 C3 C7 -179.54(17) . . . .
C2 C3 C4 C5 0.4(3) . . . .
C7 C3 C4 C5 179.93(18) . . . .
C3 C4 C5 C6 -0.4(3) . . . .
C2 C1 C6 C5 0.6(3) . . . .
C4 C5 C6 C1 -0.1(3) . . . .
C4 C3 C7 C9 -96.3(2) . . . .
C2 C3 C7 C9 83.2(2) . . . .
C4 C3 C7 C8 85.5(2) . . . .
C2 C3 C7 C8 -95.1(2) . . . .
C15 N14 C8 C7 -178.71(15) . . . .
B22 N14 C8 C7 0.8(2) . . . .
C15 N14 C8 C17 0.42(19) . . . .
B22 N14 C8 C17 179.91(15) . . . .
C9 C7 C8 N14 -2.2(2) . . . .
C3 C7 C8 N14 175.94(15) . . . .
C9 C7 C8 C17 178.87(18) . . . .
C3 C7 C8 C17 -2.9(3) . . . .
C8 C7 C9 N13 1.2(3) . . . .
C3 C7 C9 N13 -177.00(15) . . . .
C8 C7 C9 C10 -178.07(19) . . . .
C3 C7 C9 C10 3.7(3) . . . .
C12 N13 C9 C7 -179.77(16) . . . .
B22 N13 C9 C7 1.4(3) . . . .
C12 N13 C9 C10 -0.3(2) . . . .
B22 N13 C9 C10 -179.19(16) . . . .
C7 C9 C10 C11 179.7(2) . . . .
N13 C9 C10 C11 0.4(2) . . . .
C7 C9 C10 C20 0.5(4) . . . .
N13 C9 C10 C20 -178.8(2) . . . .
C9 C10 C11 C12 -0.3(2) . . . .
C20 C10 C11 C12 178.9(2) . . . .
C9 N13 C12 C11 0.1(2) . . . .
B22 N13 C12 C11 178.98(17) . . . .
C9 N13 C12 C21 -179.03(17) . . . .
B22 N13 C12 C21 -0.2(3) . . . .
C10 C11 C12 N13 0.1(2) . . . .
C10 C11 C12 C21 179.2(2) . . . .
C8 N14 C15 C16 -0.59(19) . . . .
B22 N14 C15 C16 179.92(16) . . . .
C8 N14 C15 C18 177.58(15) . . . .
B22 N14 C15 C18 -1.9(3) . . . .
N14 C15 C16 C17 0.6(2) . . . .
C18 C15 C16 C17 -177.47(18) . . . .
C15 C16 C17 C8 -0.3(2) . . . .
C15 C16 C17 C19 179.8(2) . . . .
N14 C8 C17 C16 -0.1(2) . . . .
C7 C8 C17 C16 178.92(18) . . . .
N14 C8 C17 C19 179.8(2) . . . .
C7 C8 C17 C19 -1.2(3) . . . .
N14 C15 C18 C25 177.98(17) . . . .
C16 C15 C18 C25 -4.3(3) . . . .
C15 C18 C25 C26 179.50(16) . . . .
C18 C25 C26 C31 -173.36(18) . . . .
C18 C25 C26 C27 6.2(3) . . . .
C31 C26 C27 C28 -1.6(3) . . . .
C25 C26 C27 C28 178.85(18) . . . .
C26 C27 C28 C29 -0.1(3) . . . .
C27 C28 C29 C30 1.9(3) . . . .
C27 C28 C29 O32 178.58(17) . . . .
C33 O32 C29 C30 -67.2(3) . . . .
C33 O32 C29 C28 116.1(2) . . . .
C28 C29 C30 C31 -1.9(3) . . . .
O32 C29 C30 C31 -178.45(18) . . . .
C29 C30 C31 C26 0.1(3) . . . .
C27 C26 C31 C30 1.6(3) . . . .
C25 C26 C31 C30 -178.87(19) . . . .
C29 O32 C33 O34 9.8(3) . . . .
C29 O32 C33 C35 -172.47(19) . . . .
O34 C33 C35 C36 -14.3(4) . . . .
O32 C33 C35 C36 168.1(3) . . . .
C12 N13 B22 F23 -60.9(2) . . . .
C9 N13 B22 F23 117.78(18) . . . .
C12 N13 B22 F24 59.4(2) . . . .
C9 N13 B22 F24 -121.97(18) . . . .
C12 N13 B22 N14 178.88(16) . . . .
C9 N13 B22 N14 -2.5(2) . . . .
C15 N14 B22 F23 60.2(2) . . . .
C8 N14 B22 F23 -119.16(17) . . . .
C15 N14 B22 F24 -59.5(2) . . . .
C8 N14 B22 F24 121.06(17) . . . .
C15 N14 B22 N13 -179.21(14) . . . .
C8 N14 B22 N13 1.4(2) . . . .
