##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_journal_date_recd_electronic     2018-01-05
_journal_date_accepted     2018-03-01
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2018
_journal_volume     74
_journal_issue      4
_journal_page_first     452
_journal_page_last     459
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229618003583
_journal_coeditor_code     JX3008
_publ_contact_author_name     'Adriana Cruz-Enríquez'
_publ_contact_author_address
;
Facultad de Ingeniería Mochis
Universidad Autónoma de Sinaloa
Fuente de Poseidón y Prol. A. Flores S/N
C.P. 81223
C.U. Los Mochis
Sinaloa
Mexico
;
_publ_contact_author_email     'cruzadriana@uas.edu.mx'
_publ_contact_author_fax     ?
_publ_contact_author_phone     '6684801459'
_publ_section_title
;
Supramolecular arrangement and photophysical properties of a dinuclear
cyanophenylboronic acid ester
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Cardenas-Valenzuela, A. Jaquelin' .
;
Facultad de Ingeniería Mochis
Universidad Autónoma de Sinaloa
Fuente de Poseidón y Prol. A. Flores S/N
C.P. 81223, C.U. Los Mochis,
Sinaloa
Mexico
;
    'Baldenebro-López, Jesús' .
;
Facultad de Ingeniería Mochis
Universidad Autónoma de Sinaloa
Fuente de Poseidón y Prol. A. Flores S/N
C.P. 81223, C.U. Los Mochis,
Sinaloa
Mexico
;
    'Guerrero-Álvarez, Jorge A.' .
;
Centro de Investigaciones Químicas
Instituto de Investigacón en Ciencias Básicas y Aplicadas
Universidad Autónoma del Estado de Morelos
Av. Universidad 1001
C.P. 62209, Cuernavaca
Morelos
Mexico
;
    'Höpfl, Herbert' .
;
Centro de Investigaciones Químicas
Instituto de Investigacón en Ciencias Básicas y Aplicadas
Universidad Autónoma del Estado de Morelos
Av. Universidad 1001
C.P. 62209, Cuernavaca
Morelos
Mexico
;
    'Glossman-Mitnik, Daniel' .
;
Centro de Investigación en Materiales Avanzados
S.C., Miguel de Cervantes 120
Complejo Industrial Chihuahua
Chihuahua 31190
Mexico
;
    'Campos-Gaxiola, José J.' .
;
Facultad de Ingeniería Mochis
Universidad Autónoma de Sinaloa
Fuente de Poseidón y Prol. A. Flores S/N
C.P. 81223, C.U. Los Mochis,
Sinaloa
Mexico
;
    'Cruz-Enríquez, Adriana' .
;
Facultad de Ingeniería Mochis
Universidad Autónoma de Sinaloa
Fuente de Poseidón y Prol. A. Flores S/N
C.P. 81223, C.U. Los Mochis,
Sinaloa
Mexico
;
_publ_section_synopsis
;
The novel dinuclear cyanophenylboronic ester
4,4'-(2,4,8,10-tetraoxa-3,9-diboraspiro[5.5]undecane-3,9-diyl)dibenzonitrile
was prepared by condensation of 4-cyanophenylboronic acid and pentaerythritol.
Density functional theory (DFT) calculations with ethanol as solvent
reproduced reasonably well the HOMO and LUMO.
;
_database_code_depnum_ccdc_archive     'CCDC 1826831'
_chemical_name_systematic
;
4,4'-(2,4,8,10-Tetraoxa-3,9-diboraspiro[5.5]undecane-3,9-diyl)dibenzonitrile
;
_chemical_name_common     ?
_chemical_formula_moiety     'C19 H16 B2 N2 O4'
_chemical_formula_sum     'C19 H16 B2 N2 O4'
_chemical_formula_iupac     'C19 H16 B2 N2 O4'
_chemical_formula_weight     357.96
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/c'
_space_group_name_Hall     '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     14.2967(14)
_cell_length_b     11.5113(9)
_cell_length_c     11.0913(9)
_cell_angle_alpha     90
_cell_angle_beta     105.465(10)
_cell_angle_gamma     90
_cell_volume     1759.3(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4270
_cell_measurement_theta_min     3.4420
_cell_measurement_theta_max     28.9260
_cell_measurement_temperature     100.00(10)
_exptl_crystal_description     prism
_exptl_crystal_colour     'translucent colourless'
_exptl_crystal_size_max     0.3
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.2
_exptl_crystal_density_diffrn     1.351
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     744
_exptl_absorpt_coefficient_mu     0.093
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     0.77412
_exptl_absorpt_correction_T_max     1.00000
_diffrn_ambient_temperature     100.00(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     mirror
_diffrn_measurement_device_type
           'Agilent SuperNova Dual Source diffractometer with an EosS2 detector'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     8.0769
_diffrn_reflns_number     12023
_diffrn_reflns_av_R_equivalents     0.0456
_diffrn_reflns_theta_min     2.600
_diffrn_reflns_theta_max     24.994
_diffrn_reflns_theta_full     24.994
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_refine_special_details     ?
_reflns_number_total     3090
_reflns_number_gt     2578
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0800
_refine_ls_R_factor_gt     0.0674
_refine_ls_wR_factor_gt     0.1382
_refine_ls_wR_factor_ref     0.1437
_refine_ls_goodness_of_fit_ref     1.174
_refine_ls_restrained_S_all     1.174
_refine_ls_number_reflns     3090
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0175P)²+3.8888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.236
_refine_diff_density_min     -0.252
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009) and DIAMOND (Brandenburg,
1997)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009) and WinGX (Farrugia,
2012)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.36175(16) 0.80679(19) 0.3824(2) 0.0272(5) Uani d 1 . .
    O O2 0.29169(17) 0.86853(19) 0.54550(19) 0.0291(5) Uani d 1 . .
    O O3 0.22597(16) 0.46461(19) 0.40200(19) 0.0266(5) Uani d 1 . .
    O O4 0.14720(16) 0.61144(19) 0.25664(18) 0.0246(5) Uani d 1 . .
    N N1 0.4527(2) 1.4595(3) 0.3386(3) 0.0364(7) Uani d 1 . .
    N N2 -0.0250(2) 0.0775(3) -0.1535(3) 0.0356(7) Uani d 1 . .
    C C1 0.3451(2) 0.6870(3) 0.4053(3) 0.0260(7) Uani d 1 . .
    H H1A 0.4021 0.6556 0.4645 0.031 Uiso calc 1 . .
    H H1B 0.3351 0.6437 0.3278 0.031 Uiso calc 1 . .
    C C2 0.2568(2) 0.6713(3) 0.4570(3) 0.0251(7) Uani d 1 . .
    C C3 0.2677(3) 0.7515(3) 0.5694(3) 0.0299(8) Uani d 1 . .
    H H3A 0.2074 0.7516 0.5938 0.036 Uiso calc 1 . .
    H H3B 0.3181 0.7210 0.6390 0.036 Uiso calc 1 . .
    C C4 0.2526(3) 0.5463(3) 0.5028(3) 0.0311(8) Uani d 1 . .
    H H4A 0.3157 0.5252 0.5567 0.037 Uiso calc 1 . .
    H H4B 0.2060 0.5421 0.5521 0.037 Uiso calc 1 . .
    C C5 0.1637(2) 0.6960(3) 0.3563(3) 0.0264(7) Uani d 1 . .
    H H5A 0.1094 0.6951 0.3933 0.032 Uiso calc 1 . .
    H H5B 0.1673 0.7729 0.3221 0.032 Uiso calc 1 . .
    C C6 0.3632(2) 1.0192(3) 0.4320(3) 0.0244(7) Uani d 1 . .
    C C7 0.4124(2) 1.0445(3) 0.3409(3) 0.0271(7) Uani d 1 . .
    H H7 0.4298 0.9840 0.2957 0.033 Uiso calc 1 . .
    C C8 0.4354(2) 1.1573(3) 0.3172(3) 0.0279(8) Uani d 1 . .
    H H8 0.4682 1.1722 0.2569 0.033 Uiso calc 1 . .
    C C9 0.4093(2) 1.2486(3) 0.3841(3) 0.0262(7) Uani d 1 . .
    C C10 0.3619(2) 1.2252(3) 0.4771(3) 0.0262(7) Uani d 1 . .
    H H10 0.3453 1.2857 0.5230 0.031 Uiso calc 1 . .
    C C11 0.3403(2) 1.1126(3) 0.5000(3) 0.0253(7) Uani d 1 . .
    H H11 0.3095 1.0979 0.5624 0.030 Uiso calc 1 . .
    C C12 0.1460(2) 0.4041(3) 0.1807(3) 0.0232(7) Uani d 1 . .
    C C13 0.1059(2) 0.4327(3) 0.0552(3) 0.0257(7) Uani d 1 . .
    H H13 0.1060 0.5099 0.0305 0.031 Uiso calc 1 . .
    C C14 0.0661(2) 0.3489(3) -0.0336(3) 0.0275(8) Uani d 1 . .
    H H14 0.0388 0.3699 -0.1166 0.033 Uiso calc 1 . .
    C C15 0.0673(2) 0.2326(3) 0.0031(3) 0.0252(7) Uani d 1 . .
    C C16 0.1116(2) 0.2009(3) 0.1267(3) 0.0275(7) Uani d 1 . .
    H H16 0.1147 0.1233 0.1507 0.033 Uiso calc 1 . .
    C C17 0.1509(2) 0.2868(3) 0.2131(3) 0.0261(7) Uani d 1 . .
    H H17 0.1814 0.2655 0.2950 0.031 Uiso calc 1 . .
    C C18 0.4321(2) 1.3666(3) 0.3583(3) 0.0277(8) Uani d 1 . .
    C C19 0.0174(2) 0.1461(3) -0.0853(3) 0.0276(7) Uani d 1 . .
    B B1 0.3384(3) 0.8912(4) 0.4552(3) 0.0261(8) Uani d 1 . .
    B B2 0.1751(3) 0.4993(3) 0.2851(3) 0.0237(8) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    B1 O1 . 1.360(4) y
    B1 O2 . 1.369(4) y
    B2 O3 . 1.366(4) y
    B2 O4 . 1.364(4) y
    B1 C6 . 1.553(5) y
    B2 C12 . 1.567(5) y
    O1 C1 . 1.433(4) ?
    O2 C3 . 1.433(4) ?
    O3 C4 . 1.433(4) ?
    O4 C5 . 1.445(4) ?
    N1 C18 . 1.146(4) ?
    N2 C19 . 1.149(4) ?
    C1 H1A . 0.9700 ?
    C1 H1B . 0.9700 ?
    C1 C2 . 1.531(4) ?
    C2 C3 . 1.525(4) ?
    C2 C4 . 1.533(5) ?
    C2 C5 . 1.519(4) ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C5 H5A . 0.9700 ?
    C5 H5B . 0.9700 ?
    C6 C7 . 1.406(4) ?
    C6 C11 . 1.402(4) ?
    C7 H7 . 0.9300 ?
    C7 C8 . 1.382(5) ?
    C8 H8 . 0.9300 ?
    C8 C9 . 1.394(5) ?
    C9 C10 . 1.403(4) ?
    C9 C18 . 1.442(5) ?
    C10 H10 . 0.9300 ?
    C10 C11 . 1.372(5) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.396(4) ?
    C12 C17 . 1.395(5) ?
    C13 H13 . 0.9300 ?
    C13 C14 . 1.388(5) ?
    C14 H14 . 0.9300 ?
    C14 C15 . 1.399(5) ?
    C15 C16 . 1.396(4) ?
    C15 C19 . 1.446(5) ?
    C16 H16 . 0.9300 ?
    C16 C17 . 1.387(5) ?
    C17 H17 . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    B1 O1 C1 . . 120.2(3) ?
    B1 O2 C3 . . 120.1(3) ?
    B2 O3 C4 . . 120.9(3) ?
    B2 O4 C5 . . 118.9(2) ?
    O1 C1 H1A . . 109.2 ?
    O1 C1 H1B . . 109.2 ?
    O1 C1 C2 . . 111.9(3) ?
    H1A C1 H1B . . 107.9 ?
    C2 C1 H1A . . 109.2 ?
    C2 C1 H1B . . 109.2 ?
    C1 C2 C4 . . 110.1(3) ?
    C3 C2 C1 . . 108.7(3) ?
    C3 C2 C4 . . 107.6(2) ?
    C5 C2 C1 . . 110.5(2) ?
    C5 C2 C3 . . 111.5(3) ?
    C5 C2 C4 . . 108.4(3) ?
    O2 C3 C2 . . 113.3(2) ?
    O2 C3 H3A . . 108.9 ?
    O2 C3 H3B . . 108.9 ?
    C2 C3 H3A . . 108.9 ?
    C2 C3 H3B . . 108.9 ?
    H3A C3 H3B . . 107.7 ?
    O3 C4 C2 . . 112.5(2) ?
    O3 C4 H4A . . 109.1 ?
    O3 C4 H4B . . 109.1 ?
    C2 C4 H4A . . 109.1 ?
    C2 C4 H4B . . 109.1 ?
    H4A C4 H4B . . 107.8 ?
    O4 C5 C2 . . 111.6(3) ?
    O4 C5 H5A . . 109.3 ?
    O4 C5 H5B . . 109.3 ?
    C2 C5 H5A . . 109.3 ?
    C2 C5 H5B . . 109.3 ?
    H5A C5 H5B . . 108.0 ?
    C7 C6 B1 . . 119.7(3) ?
    C11 C6 C7 . . 117.5(3) ?
    C11 C6 B1 . . 122.8(3) ?
    C6 C7 H7 . . 119.3 ?
    C8 C7 C6 . . 121.4(3) ?
    C8 C7 H7 . . 119.3 ?
    C7 C8 H8 . . 120.1 ?
    C7 C8 C9 . . 119.8(3) ?
    C9 C8 H8 . . 120.1 ?
    C8 C9 C10 . . 119.8(3) ?
    C8 C9 C18 . . 119.8(3) ?
    C10 C9 C18 . . 120.4(3) ?
    C9 C10 H10 . . 120.2 ?
    C11 C10 C9 . . 119.7(3) ?
    C11 C10 H10 . . 120.2 ?
    C6 C11 H11 . . 119.1 ?
    C10 C11 C6 . . 121.9(3) ?
    C10 C11 H11 . . 119.1 ?
    C13 C12 B2 . . 122.0(3) ?
    C17 C12 C13 . . 117.7(3) ?
    C17 C12 B2 . . 120.1(3) ?
    C12 C13 H13 . . 119.1 ?
    C14 C13 C12 . . 121.7(3) ?
    C14 C13 H13 . . 119.1 ?
    C13 C14 H14 . . 120.4 ?
    C13 C14 C15 . . 119.2(3) ?
    C15 C14 H14 . . 120.4 ?
    C14 C15 C19 . . 119.8(3) ?
    C16 C15 C14 . . 120.2(3) ?
    C16 C15 C19 . . 119.9(3) ?
    C15 C16 H16 . . 120.5 ?
    C17 C16 C15 . . 119.1(3) ?
    C17 C16 H16 . . 120.5 ?
    C12 C17 H17 . . 119.0 ?
    C16 C17 C12 . . 121.9(3) ?
    C16 C17 H17 . . 119.0 ?
    N1 C18 C9 . . 178.3(4) ?
    N2 C19 C15 . . 177.5(3) ?
    O1 B1 O2 . . 122.9(3) y
    O1 B1 C6 . . 118.4(3) y
    O2 B1 C6 . . 118.6(3) y
    O3 B2 C12 . . 117.8(3) y
    O4 B2 O3 . . 123.0(3) y
    O4 B2 C12 . . 119.1(3) y
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 C1 C2 C3 . . . . -51.9(3) ?
    O1 C1 C2 C4 . . . . -169.5(2) ?
    O1 C1 C2 C5 . . . . 70.7(3) ?
    C1 O1 B1 O2 . . . . -5.4(5) ?
    C1 O1 B1 C6 . . . . 176.4(3) ?
    C1 C2 C3 O2 . . . . 49.2(4) ?
    C1 C2 C4 O3 . . . . -71.7(3) ?
    C1 C2 C5 O4 . . . . 66.0(3) ?
    C3 O2 B1 O1 . . . . 1.9(5) ?
    C3 O2 B1 C6 . . . . -179.9(3) ?
    C3 C2 C4 O3 . . . . 170.0(3) ?
    C3 C2 C5 O4 . . . . -173.0(2) ?
    C4 O3 B2 O4 . . . . 0.3(5) ?
    C4 O3 B2 C12 . . . . -178.2(3) ?
    C4 C2 C3 O2 . . . . 168.4(3) ?
    C4 C2 C5 O4 . . . . -54.8(3) ?
    C5 O4 B2 O3 . . . . -6.0(4) ?
    C5 O4 B2 C12 . . . . 172.4(3) ?
    C5 C2 C3 O2 . . . . -72.9(4) ?
    C5 C2 C4 O3 . . . . 49.4(4) ?
    C6 C7 C8 C9 . . . . -0.3(5) ?
    C7 C6 C11 C10 . . . . 1.8(5) ?
    C7 C6 B1 O1 . . . . -2.6(5) ?
    C7 C6 B1 O2 . . . . 179.1(3) ?
    C7 C8 C9 C10 . . . . 1.6(5) ?
    C7 C8 C9 C18 . . . . -179.2(3) ?
    C8 C9 C10 C11 . . . . -1.1(5) ?
    C9 C10 C11 C6 . . . . -0.7(5) ?
    C11 C6 C7 C8 . . . . -1.4(5) ?
    C11 C6 B1 O1 . . . . 178.5(3) ?
    C11 C6 B1 O2 . . . . 0.3(5) ?
    C12 C13 C14 C15 . . . . -1.0(5) ?
    C13 C12 C17 C16 . . . . -4.4(5) ?
    C13 C12 B2 O3 . . . . -171.1(3) ?
    C13 C12 B2 O4 . . . . 10.3(5) ?
    C13 C14 C15 C16 . . . . -2.5(5) ?
    C13 C14 C15 C19 . . . . 173.7(3) ?
    C14 C15 C16 C17 . . . . 2.4(5) ?
    C15 C16 C17 C12 . . . . 1.1(5) ?
    C17 C12 C13 C14 . . . . 4.4(5) ?
    C17 C12 B2 O3 . . . . 15.2(4) ?
    C17 C12 B2 O4 . . . . -163.4(3) ?
    C18 C9 C10 C11 . . . . 179.7(3) ?
    C19 C15 C16 C17 . . . . -173.7(3) ?
    B1 O1 C1 C2 . . . . 31.6(4) y
    B1 O2 C3 C2 . . . . -25.4(4) y
    B1 C6 C7 C8 . . . . 179.7(3) ?
    B1 C6 C11 C10 . . . . -179.3(3) ?
    B2 O3 C4 C2 . . . . -23.4(4) y
    B2 O4 C5 C2 . . . . 34.5(4) y
    B2 C12 C13 C14 . . . . -169.5(3) ?
    B2 C12 C17 C16 . . . . 169.5(3) ?
loop_
    _geom_hbond_atom_site_label_d
    _geom_hbond_atom_site_label_h
    _geom_hbond_atom_site_label_a
    _geom_hbond_site_symmetry_d
    _geom_hbond_site_symmetry_h
    _geom_hbond_site_symmetry_a
    _geom_hbond_distance_dh
    _geom_hbond_distance_ha
    _geom_hbond_distance_da
    _geom_hbond_angle_dha
    _geom_hbond_publ_flag
    C1 H1B N1 . ? 1_545 0.97 2.69 3.222(5) 115 yes
    C3 H3A O4 . . 4_576 0.97 2.71 3.417(5) 130 yes
    C3 H3B O1 . . 4_576 0.97 2.62 3.438(4) 141 yes
    C7 H7 N1 . . 2_645 0.93 2.54 3.269(5) 135 yes
    C14 H14 O4 . . 3_565 0.93 2.71 3.407(3) 133 yes
    C16 H16 N2 . . 3_555 0.93 2.65 3.477(5) 149 yes
    C1 H1A C18 . . 3_676 0.97 2.66 3.598(4) 164 yes
