##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_wk147A5
_audit_creation_method     'by TEXSAN v1.8'
_journal_date_recd_electronic     2002-03-08
_journal_date_accepted     2002-03-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2002
_journal_volume     58
_journal_issue      5
_journal_page_first     o473
_journal_page_last     o475
_journal_paper_category     EO
_publ_contact_author_name     'Professor James Trotter'
_publ_contact_author_address
;
Department of Chemistry
University of British Columbia
Vancouver
BC
Canada V6T 1Z1
;
_publ_contact_author_email     brian@xray1.chem.ubc.ca
_publ_contact_author_fax     '604-822-2847'
_publ_contact_author_phone     '604-822-4865'
_publ_section_title
;
A diphenylboron chelate of an ethylenebishydroxylamine formaldehyde adduct
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Kliegel, Wolfgang' .
;
Institut für Pharmazeutische Chemie
Technische Universität Braunschweig
Beethovenstrasse 55
38106 Braunschweig
Germany
;
    'Amt, Hennig' .
;
Institut für Pharmazeutische Chemie
Technische Universität Braunschweig
Beethovenstrasse 55
38106 Braunschweig
Germany
;
    'Patrick, Brian O.' .
;
Department of Chemistry
University of British Columbia
Vancouver
BC
Canada V6T 1Z1
;
    'Rettig, Steven J.' .
;
Department of Chemistry
University of British Columbia
Vancouver
BC
Canada V6T 1Z1
;
    'James Trotter' .
;
Department of Chemistry
University of British Columbia
Vancouver
BC
Canada V6T 1Z1
;
data_3
_chemical_formula_moiety     'C34 H42 B2 N2 O4'
_chemical_formula_sum     'C34 H42 B2 N2 O4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     'C34 H42 B2 N2 O4'
_chemical_formula_weight     564.34
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_as_xyz
    '   +x,   +y,   +z'
    '1/2-x,1/2+y,1/2-z'
    '   -x,   -y,   -z'
    '1/2+x,1/2-y,1/2+z'
_cell_length_a     10.5826(9)
_cell_length_b     11.6428(6)
_cell_length_c     13.3394(6)
_cell_angle_alpha     90.0
_cell_angle_beta     98.164(5)
_cell_angle_gamma     90.0
_cell_volume     1626.9(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     38.4
_cell_measurement_theta_max     44.0
_cell_measurement_temperature     294
_exptl_crystal_description     'rhomb'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.38
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.152
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_F_000     604
_exptl_absorpt_coefficient_mu     0.58
_exptl_absorpt_correction_type     '\y scan'
_exptl_absorpt_process_details
                                 '(AFC6; Molecular Structure Corporation, 1989)'
_exptl_absorpt_correction_T_min     0.80
_exptl_absorpt_correction_T_max     0.89
_exptl_special_details
;
The scan width was (1.10+0.20tanθ)° with an ω
scan speed of 32° per minute
(up to 10 scans to achieve I/σ(I) > 40).
Stationary background counts were recorded at each end of the
scan, and the scan time:background time ratio was 2:1. Three
standard reflections remained constant in intensity for about
80% of the data collection, but decreased gradually in intensity
by about 15% in the last 20% of the measurements; a linear decay
correction was applied to the latter data.
;
_diffrn_ambient_temperature     294
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_source     'X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku AFC-6S'
_diffrn_measurement_method     ω-2θ
_diffrn_reflns_number     3295
_diffrn_reflns_av_R_equivalents     0.022
_diffrn_reflns_av_sigmaI/netI     ?
_diffrn_reflns_theta_min     0.0
_diffrn_reflns_theta_max     77.4
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     16
_diffrn_reflns_reduction_process     'Lp corrections applied'
_diffrn_standards_number     3
_diffrn_standards_interval_count     300
_diffrn_standards_decay_%     0.0
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    1 3 0
    -1 -1 3
    0 3 1
_refine_special_details
;
?
;
_reflns_number_total     2975
_reflns_number_gt     2082
_reflns_threshold_expression     I>3σ(I)
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.069
_refine_ls_R_factor_gt     0.038
_refine_ls_wR_factor_all     0.053
_refine_ls_wR_factor_ref     0.051
_refine_ls_goodness_of_fit_all     ?
_refine_ls_goodness_of_fit_ref     1.79
_refine_ls_number_reflns     2082
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_number_constraints     0
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details
;
1/[σ²(Fₒ) + 0.02Fₒ²]
;
_refine_ls_shift/su_max     0.01
_refine_ls_shift/su_mean     0.00
_refine_diff_density_max     0.17
_refine_diff_density_min     -0.14
_refine_ls_extinction_method     'Molecular Structure Corporation (1989)'
_refine_ls_extinction_coef     5.74E-6(3)
_refine_ls_extinction_expression
;
equ(3) Acta Cryst. (1968), A24, 213
;
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C 0.017 0.009
;International Tables for Crystallography
(1974, Vol. IV)
;
    H 0.0 0.0
;International Tables for Crystallography
(1974, Vol. IV)
;
    B 0.008 0.004
;International Tables for Crystallography
(1974, Vol. IV)
;
    N 0.029 0.018
;International Tables for Crystallography
(1974, Vol. IV)
;
    O 0.047 0.032
;International Tables for Crystallography
(1974, Vol. IV)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1989)
;
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_reduction     'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_structure_solution
;
MITHRIL (Gilmore, 1984)
;
_computing_structure_refinement     'TEXSAN'
_computing_publication_material     'TEXSAN'
loop_
    _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_calc_attached_atom
    _atom_site_refinement_flags
    _atom_site_occupancy
    O1 0.57230(10)
                 0.61460(10)
                           0.65669(8) .0415(6) Uani d ? . 1.000
    O2 0.72920(10)
                 0.47480(10)
                           0.64301(9) .0434(6) Uani d ? . 1.000
    N 0.51450(10)
                0.50470(10)
                          0.64450(10)
                                    .0393(7) Uani d ? . 1.000
    C1 0.6267(2) 0.42070(10)
                           0.67260(10)
                                     .0448(9) Uani d ? . 1.000
    C2 0.4520(2) 0.49390(10)
                           0.53650(10)
                                     .0494(9) Uani d ? . 1.000
    C3 0.4188(2) 0.4946(2) 0.71930(10)
                                     .0540(10)
                                             Uani d ? . 1.000
    C4 0.3148(2) 0.5841(2) 0.7001(2) .0720(10)
                                             Uani d ? . 1.000
    C5 0.3668(2) 0.3730(2) 0.7223(2) .0770(10)
                                             Uani d ? . 1.000
    C6 0.7845(2) 0.67840(10)
                           0.59810(10)
                                     .0424(9) Uani d ? . 1.000
    C7 0.7566(2) 0.7946(2) 0.58880(10)
                                     .0490(10)
                                             Uani d ? . 1.000
    C8 0.8189(2) 0.8673(2) 0.5296(2) .0620(10)
                                             Uani d ? . 1.000
    C9 0.9117(2) 0.8244(2) 0.4781(2) .0730(10)
                                             Uani d ? . 1.000
    C10 0.9404(2) 0.7087(2) 0.4840(2) .0760(10)
                                              Uani d ? . 1.000
    C11 0.8776(2) 0.6377(2) 0.5436(2) .0610(10)
                                              Uani d ? . 1.000
    C12 0.7766(2) 0.62040(10)
                            0.79030(10)
                                      .0412(9) Uani d ? . 1.000
    C13 0.9039(2) 0.5927(2) 0.82410(10)
                                      .0560(10)
                                              Uani d ? . 1.000
    C14 0.9601(2) 0.6149(2) 0.9224(2) .0670(10)
                                              Uani d ? . 1.000
    C15 0.8908(2) 0.6645(2) 0.9903(2) .0670(10)
                                              Uani d ? . 1.000
    C16 0.7656(2) 0.6927(2) 0.95990(10)
                                      .0610(10)
                                              Uani d ? . 1.000
    C17 0.7098(2) 0.6714(2) 0.86040(10)
                                      .0490(10)
                                              Uani d ? . 1.000
    B 0.7195(2) 0.5972(2) 0.67280(10)
                                    .0394(9) Uani d ? . 1.000
    H1 0.6102 0.3477 0.6365 .053 Uiso c ? . 1.000
    H2 0.6408 0.4063 0.7457 .053 Uiso c ? . 1.000
    H3 0.4113 0.4183 0.5270 .053 Uiso c ? . 1.000
    H4 0.3872 0.5540 0.5223 .053 Uiso c ? . 1.000
    H5 0.4657 0.5104 0.7866 .063 Uiso c ? . 1.000
    H6 0.2599 0.5668 0.6363 .086 Uiso c ? . 1.000
    H7 0.2637 0.5834 0.7558 .086 Uiso c ? . 1.000
    H8 0.3534 0.6601 0.6956 .086 Uiso c ? . 1.000
    H9 0.4380 0.3187 0.7347 .092 Uiso c ? . 1.000
    H10 0.3148 0.3552 0.6574 .092 Uiso c ? . 1.000
    H11 0.3141 0.3669 0.7769 .092 Uiso c ? . 1.000
    H12 0.6904 0.8264 0.6253 .058 Uiso c ? . 1.000
    H13 0.7967 0.9490 0.5247 .075 Uiso c ? . 1.000
    H14 0.9575 0.8755 0.4373 .089 Uiso c ? . 1.000
    H15 1.0051 0.6771 0.4459 .091 Uiso c ? . 1.000
    H16 0.8996 0.5558 0.5476 .072 Uiso c ? . 1.000
    H17 0.9550 0.5566 0.7769 .067 Uiso c ? . 1.000
    H18 1.0499 0.5950 0.9435 .081 Uiso c ? . 1.000
    H19 0.9306 0.6797 1.0599 .080 Uiso c ? . 1.000
    H20 0.7152 0.7278 1.0080 .072 Uiso c ? . 1.000
    H21 0.6205 0.6933 0.8396 .058 Uiso c ? . 1.000
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1 0.0390(6) 0.0350(6) 0.0472(7) -0.0016(5) -0.0053(5) -0.0056(5)
    O2 0.0427(6) 0.0379(6) 0.0469(7) 0.0012(5) -0.0027(5) -0.0053(5)
    N 0.0424(8) 0.0383(8) 0.0344(7) -0.0048(6) -0.0035(6) -0.0018(6)
    C1 0.0520(10)
                0.0370(10)
                         0.0430(10)
                                  0.0018(8) -0.0041(8) -0.0003(7)
    C2 0.0440(10)
                0.0540(10)
                         0.0320(8) -0.0088(8) -0.0053(7) -0.0034(8)
    C3 0.0550(10)
                0.0640(10)
                         0.0380(10)
                                  -0.0050(10)
                                            0.0069(8) 0.0002(9)
    C4 0.0590(10)
                0.095(2) 0.0650(10)
                                  0.0100(10)
                                           0.0180(10)
                                                    0.0000(10)
    C5 0.083(2) 0.081(2) 0.071(2) -0.0250(10)
                                            0.0220(10)
                                                     0.0110(10)
    C6 0.0410(10)
                0.0450(10)
                         0.0387(9) -0.0014(7) -0.0056(7) -0.0031(7)
    C7 0.0490(10)
                0.0490(10)
                         0.0470(10)
                                  0.0027(8) -0.0014(8) 0.0013(8)
    C8 0.0670(10)
                0.0530(10)
                         0.0650(10)
                                  -0.0040(10)
                                            0.0000(10)
                                                     0.0140(10)
    C9 0.074(2) 0.077(2) 0.072(2) -0.0100(10)
                                            0.0180(10)
                                                     0.0180(10)
    C10 0.0730(10)
                 0.079(2) 0.084(2) -0.0010(10)
                                             0.0350(10)
                                                      0.0010(10)
    C11 0.0610(10)
                 0.0530(10)
                          0.0690(10)
                                   0.0010(10)
                                            0.0190(10)
                                                     -0.0010(10)
    C12 0.0440(10)
                 0.0353(9) 0.0406(9) -0.0050(7) -0.0058(7) 0.0015(7)
    C13 0.0510(10)
                 0.0530(10)
                          0.0570(10)
                                   0.0060(10)
                                            -0.0128(9) -0.0034(9)
    C14 0.0670(10)
                 0.0600(10)
                          0.0650(10)
                                   0.0050(10)
                                            -0.0290(10)
                                                      0.0010(10)
    C15 0.089(2) 0.0540(10)
                          0.0470(10)
                                   -0.0070(10)
                                             -0.0230(10)
                                                        0.0000(10)
    C16 0.0770(10)
                 0.0590(10)
                          0.0420(10)
                                   -0.0120(10)
                                              0.0000(10)
                                                       -0.0060(10)
    C17 0.0510(10)
                 0.0500(10)
                          0.0430(10)
                                   -0.0068(9) -0.0028(8) -0.0044(8)
    B 0.0370(10)
               0.0370(10)
                        0.0410(10)
                                 0.0021(8) -0.0039(8) -0.0053(8)
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 N . . 1.418(2) yes
    O1 B . . 1.555(2) yes
    O2 C1 . . 1.360(2) yes
    O2 B . . 1.487(3) yes
    N C1 . . 1.543(2) yes
    N C2 . . 1.503(2) yes
    N C3 . . 1.524(2) yes
    C1 H1 . . 0.98 no
    C1 H2 . . 0.98 no
    C2 C2 . 3_666 1.510(4) yes
    C2 H3 . . 0.98 no
    C2 H4 . . 0.98 no
    C3 C4 . . 1.511(3) yes
    C3 C5 . . 1.521(3) yes
    C3 H5 . . 0.98 no
    C4 H6 . . 0.98 no
    C4 H7 . . 0.98 no
    C4 H8 . . 0.98 no
    C5 H9 . . 0.98 no
    C5 H10 . . 0.98 no
    C5 H11 . . 0.98 no
    C6 C7 . . 1.387(3) yes
    C6 C11 . . 1.388(3) yes
    C6 B . . 1.598(2) yes
    C7 C8 . . 1.387(3) yes
    C7 H12 . . 0.98 no
    C8 C9 . . 1.370(4) yes
    C8 H13 . . 0.98 no
    C9 C10 . . 1.381(3) yes
    C9 H14 . . 0.98 no
    C10 C11 . . 1.381(4) yes
    C10 H15 . . 0.98 no
    C11 H16 . . 0.98 no
    C12 C13 . . 1.396(3) yes
    C12 C17 . . 1.384(3) yes
    C12 B . . 1.620(2) yes
    C13 C14 . . 1.385(3) yes
    C13 H17 . . 0.98 no
    C14 C15 . . 1.371(4) yes
    C14 H18 . . 0.98 no
    C15 C16 . . 1.369(3) yes
    C15 H19 . . 0.98 no
    C16 C17 . . 1.396(2) yes
    C16 H20 . . 0.98 no
    C17 H21 . . 0.98 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    O2 C16 3.563(2) . 2_646 no
    O2 C17 3.592(3) . 2_646 no
    C1 C17 3.439(3) . 2_646 no
    C1 C16 3.470(3) . 2_646 no
    C1 C7 3.563(2) . 2_646 no
    C14 C14 3.415(5) . 3_767 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N O1 B . . . 107.80(10)
                          yes
    C1 O2 B . . . 106.10(10)
                           yes
    O1 N C1 . . . 103.90(10)
                           yes
    O1 N C2 . . . 108.00(10)
                           yes
    O1 N C3 . . . 108.10(10)
                           yes
    C1 N C2 . . . 113.50(10)
                           yes
    C1 N C3 . . . 110.60(10)
                           yes
    C2 N C3 . . . 112.20(10)
                           yes
    O2 C1 N . . . 104.70(10)
                           yes
    O2 C1 H1 . . . 110.7 no
    O2 C1 H2 . . . 110.7 no
    N C1 H1 . . . 110.7 no
    N C1 H2 . . . 110.7 no
    H1 C1 H2 . . . 109.4 no
    N C2 C2 . . 3_666 111.4(2) yes
    N C2 H3 . . . 108.9 no
    N C2 H4 . . . 109.1 no
    C2 C2 H3 3_666 . . 108.9 no
    C2 C2 H4 3_666 . . 109.0 no
    H3 C2 H4 . . . 109.5 no
    N C3 C4 . . . 111.8(2) yes
    N C3 C5 . . . 111.4(2) yes
    N C3 H5 . . . 106.8 no
    C4 C3 C5 . . . 112.9(2) yes
    C4 C3 H5 . . . 106.7 no
    C5 C3 H5 . . . 106.8 no
    C3 C4 H6 . . . 109.4 no
    C3 C4 H7 . . . 109.5 no
    C3 C4 H8 . . . 109.5 no
    H6 C4 H7 . . . 109.5 no
    H6 C4 H8 . . . 109.4 no
    H7 C4 H8 . . . 109.5 no
    C3 C5 H9 . . . 109.4 no
    C3 C5 H10 . . . 109.5 no
    C3 C5 H11 . . . 109.4 no
    H9 C5 H10 . . . 109.6 no
    H9 C5 H11 . . . 109.4 no
    H10 C5 H11 . . . 109.5 no
    C7 C6 C11 . . . 116.4(2) yes
    C7 C6 B . . . 121.9(2) yes
    C11 C6 B . . . 121.7(2) yes
    C6 C7 C8 . . . 122.3(2) yes
    C6 C7 H12 . . . 118.8 no
    C8 C7 H12 . . . 118.9 no
    C7 C8 C9 . . . 119.7(2) yes
    C7 C8 H13 . . . 120.1 no
    C9 C8 H13 . . . 120.2 no
    C8 C9 C10 . . . 119.6(2) yes
    C8 C9 H14 . . . 120.2 no
    C10 C9 H14 . . . 120.1 no
    C9 C10 C11 . . . 119.8(2) yes
    C9 C10 H15 . . . 120.0 no
    C11 C10 H15 . . . 120.2 no
    C6 C11 C10 . . . 122.2(2) yes
    C6 C11 H16 . . . 118.9 no
    C10 C11 H16 . . . 118.9 no
    C13 C12 C17 . . . 116.30(10)
                               yes
    C13 C12 B . . . 118.9(2) yes
    C17 C12 B . . . 124.7(2) yes
    C12 C13 C14 . . . 121.8(2) yes
    C12 C13 H17 . . . 119.1 no
    C14 C13 H17 . . . 119.1 no
    C13 C14 C15 . . . 120.4(2) yes
    C13 C14 H18 . . . 119.8 no
    C15 C14 H18 . . . 119.8 no
    C14 C15 C16 . . . 119.4(2) yes
    C14 C15 H19 . . . 120.3 no
    C16 C15 H19 . . . 120.3 no
    C15 C16 C17 . . . 120.0(2) yes
    C15 C16 H20 . . . 120.0 no
    C17 C16 H20 . . . 120.0 no
    C12 C17 C16 . . . 122.1(2) yes
    C12 C17 H21 . . . 119.0 no
    C16 C17 H21 . . . 118.9 no
    O1 B O2 . . . 101.20(10)
                           yes
    O1 B C6 . . . 110.40(10)
                           yes
    O1 B C12 . . . 109.90(10)
                            yes
    O2 B C6 . . . 110.40(10)
                           yes
    O2 B C12 . . . 112.80(10)
                            yes
    C6 B C12 . . . 111.70(10)
                            yes
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 N C1 O2 . . . . -32.20(10)
                                no
    O1 N C2 C2 . . . 3_666 60.0(2) no
    O1 N C3 C4 . . . . 61.1(2) no
    O1 N C3 C5 . . . . -171.50(10)
                                 no
    O1 B O2 C1 . . . . -34.40(10)
                                no
    O1 B C6 C7 . . . . 49.3(2) no
    O1 B C6 C11 . . . . -134.7(2) no
    O1 B C12 C13 . . . . 170.5(2) no
    O1 B C12 C17 . . . . -12.7(2) no
    O2 C1 N C2 . . . . 84.80(10)
                               no
    O2 C1 N C3 . . . . -148.00(10)
                                 no
    O2 B O1 N . . . . 13.10(10)
                              no
    O2 B C6 C7 . . . . 160.30(10)
                                no
    O2 B C6 C11 . . . . -23.7(2) no
    O2 B C12 C13 . . . . 58.4(2) no
    O2 B C12 C17 . . . . -124.8(2) no
    N O1 B C6 . . . . 129.90(10)
                               no
    N O1 B C12 . . . . -106.40(10)
                                 no
    N C1 O2 B . . . . 41.80(10)
                              no
    N C2 C2 N . . 3_666 3_666 -180.0000 no
    C1 O2 B C6 . . . . -151.20(10)
                                 no
    C1 O2 B C12 . . . . 83.0(2) no
    C1 N O1 B . . . . 9.90(10)
                             no
    C1 N C2 C2 . . . 3_666 -54.6(2) no
    C1 N C3 C4 . . . . 174.20(10)
                                no
    C1 N C3 C5 . . . . -58.4(2) no
    C2 N O1 B . . . . -110.90(10)
                                no
    C2 N C3 C4 . . . . -57.9(2) no
    C2 N C3 C5 . . . . 69.4(2) no
    C2 C2 N C3 . 3_666 3_666 3_666 -179.10(10)
                                             no
    C3 N O1 B . . . . 127.40(10)
                               no
    C6 C7 C8 C9 . . . . -0.1(3) no
    C6 C11 C10 C9 . . . . 0.5(3) no
    C6 B C12 C13 . . . . -66.7(2) no
    C6 B C12 C17 . . . . 110.2(2) no
    C7 C6 C11 C10 . . . . 0.6(3) no
    C7 C6 B C12 . . . . -73.4(2) no
    C7 C8 C9 C10 . . . . 1.3(3) no
    C8 C7 C6 C11 . . . . -0.8(3) no
    C8 C7 C6 B . . . . 175.4(2) no
    C8 C9 C10 C11 . . . . -1.5(3) no
    C10 C11 C6 B . . . . -175.7(2) no
    C11 C6 B C12 . . . . 102.7(2) no
    C12 C13 C14 C15 . . . . 0.6(3) no
    C12 C17 C16 C15 . . . . 1.0(3) no
    C13 C12 C17 C16 . . . . -0.9(3) no
    C13 C14 C15 C16 . . . . -0.5(4) no
    C14 C13 C12 C17 . . . . 0.1(3) no
    C14 C13 C12 B . . . . 177.2(2) no
    C14 C15 C16 C17 . . . . -0.3(3) no
    C16 C17 C12 B . . . . -177.8(2) no
