#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/11/2201175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201175
loop_
_publ_author_name
'Wolfgang Kliegel'
'Klaus Drückler'
'Brian O. Patrick'
'Steven J. Rettig'
'James Trotter'
_publ_section_title
;
 A polycyclic condensate of phenylboronic and boric acids with
 N-hydroxypiperidine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o393
_journal_page_last               o395
_journal_paper_doi               10.1107/S160053680200380X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'C5 H12 N O 1+, C28 H37 B6 N2 O10 1-, 0.5C4 H10 O'
_chemical_formula_moiety
'C5 H12 N O 1+, C28 H37 B6 N2 O10 1-, 0.5C4 H10 O'
_chemical_formula_sum            'C35 H54 B6 N3 O11.5'
_chemical_formula_weight         765.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.467(2)
_cell_angle_beta                 107.949(4)
_cell_angle_gamma                109.453(2)
_cell_formula_units_Z            2
_cell_length_a                   10.636(2)
_cell_length_b                   15.340(2)
_cell_length_c                   15.545(2)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.26
_cell_volume                     2073.3(6)
_computing_cell_refinement       d*TREK
_computing_data_collection
'd*TREK (Molecular Structure Corporation, 1997)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.09
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19307
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'd*TREK (Molecular Structure Corporation, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_description       chip
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.41
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8500
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.102
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                5491
_reflns_number_total             8500
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            om6081.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2073.3(5)
_cod_database_code               2201175
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
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 -0.08790(10) 0.66068(7) 0.68249(6) 0.0194(2) Uani d ? . 1.000
O2 -0.09820(10) 0.55593(7) 0.77181(7) 0.0231(3) Uani d ? . 1.000
O3 0.12690(10) 0.63697(7) 0.76185(6) 0.0189(2) Uani d ? . 1.000
O4 0.15900(10) 0.77887(6) 0.72005(6) 0.0171(2) Uani d ? . 1.000
O5 0.14530(10) 0.74887(7) 0.55634(6) 0.0290(3) Uani d ? . 1.000
O6 0.03800(10) 0.60865(6) 0.59149(6) 0.0202(2) Uani d ? . 1.000
O7 0.32760(10) 0.90565(6) 0.69225(6) 0.0176(2) Uani d ? . 1.000
O8 0.16280(10) 0.95341(7) 0.59987(7) 0.0278(3) Uani d ? . 1.000
O9 0.38220(10) 0.97103(7) 0.57224(6) 0.0281(3) Uani d ? . 1.000
O10 0.05980(10) 0.58618(8) 0.44014(7) 0.0351(3) Uani d ? . 1.000
O11 0.50660(10) 0.93379(7) 0.86520(7) 0.0315(3) Uani d ? . 1.000
O12 1.0000 1.0000 1.0000 0.0953(9) Uani d ? S 1.000
N1 0.08080(10) 0.88197(9) 0.63036(8) 0.0253(3) Uani d ? . 1.000
N2 0.32440(10) 0.86917(8) 0.50256(8) 0.0217(3) Uani d ? . 1.000
N3 0.42390(10) 0.83355(8) 0.85447(8) 0.0211(3) Uani d ? . 1.000
C1 -0.0709(2) 0.81690(10) 0.54770(10) 0.0469(5) Uani d ? . 1.000
C2 -0.1631(2) 0.8770(2) 0.5360(2) 0.0813(7) Uani d ? . 1.000
C3 -0.1666(3) 0.9289(2) 0.6330(2) 0.0829(8) Uani d ? . 1.000
C4 -0.0114(2) 0.9976(2) 0.7093(2) 0.0638(7) Uani d ? . 1.000
C5 0.0753(2) 0.93800(10) 0.72280(10) 0.0348(5) Uani d ? . 1.000
C6 0.2447(2) 0.85890(10) 0.40064(9) 0.0270(4) Uani d ? . 1.000
C7 0.1817(2) 0.74990(10) 0.32790(10) 0.0325(4) Uani d ? . 1.000
C8 0.3017(2) 0.71650(10) 0.33460(10) 0.0348(4) Uani d ? . 1.000
C9 0.3876(2) 0.73270(10) 0.44040(10) 0.0324(4) Uani d ? . 1.000
C10 0.4482(2) 0.84200(10) 0.51180(10) 0.0297(4) Uani d ? . 1.000
C11 -0.3313(2) 0.57000(10) 0.68900(10) 0.0226(4) Uani d ? . 1.000
C12 -0.4116(2) 0.60080(10) 0.62450(10) 0.0305(4) Uani d ? . 1.000
C13 -0.5615(2) 0.57040(10) 0.59670(10) 0.0393(5) Uani d ? . 1.000
C14 -0.6348(2) 0.50810(10) 0.63300(10) 0.0410(5) Uani d ? . 1.000
C15 -0.5595(2) 0.47630(10) 0.69630(10) 0.0420(5) Uani d ? . 1.000
C16 -0.4092(2) 0.50700(10) 0.72450(10) 0.0327(5) Uani d ? . 1.000
C17 0.1155(2) 0.52020(10) 0.85116(9) 0.0191(3) Uani d ? . 1.000
C18 0.0461(2) 0.46900(10) 0.89830(10) 0.0259(4) Uani d ? . 1.000
C19 0.1084(2) 0.42060(10) 0.94950(10) 0.0343(4) Uani d ? . 1.000
C20 0.2395(2) 0.42130(10) 0.95350(10) 0.0390(5) Uani d ? . 1.000
C21 0.3097(2) 0.47000(10) 0.90670(10) 0.0377(5) Uani d ? . 1.000
C22 0.2482(2) 0.51920(10) 0.85650(10) 0.0282(4) Uani d ? . 1.000
C23 0.4291(2) 1.09540(10) 0.73009(9) 0.0196(3) Uani d ? . 1.000
C24 0.5754(2) 1.12570(10) 0.79460(10) 0.0289(4) Uani d ? . 1.000
C25 0.6664(2) 1.22420(10) 0.86730(10) 0.0402(4) Uani d ? . 1.000
C26 0.6144(2) 1.29530(10) 0.87660(10) 0.0442(4) Uani d ? . 1.000
C27 0.4717(2) 1.26830(10) 0.81360(10) 0.0403(5) Uani d ? . 1.000
C28 0.3802(2) 1.16950(10) 0.74090(10) 0.0277(4) Uani d ? . 1.000
C29 0.4366(2) 0.83810(10) 0.95350(10) 0.0274(4) Uani d ? . 1.000
C30 0.5919(2) 0.86370(10) 1.02150(10) 0.0369(4) Uani d ? . 1.000
C31 0.6393(2) 0.78790(10) 0.97540(10) 0.0491(5) Uani d ? . 1.000
C32 0.6288(2) 0.78570(10) 0.87490(10) 0.0456(5) Uani d ? . 1.000
C33 0.4750(2) 0.76310(10) 0.80710(10) 0.0307(4) Uani d ? . 1.000
C34 0.9342(5) 1.0770(5) 0.9740(4) 0.092(2) Uani d ? . 0.500
C35 0.9394(4) 1.1391(3) 1.0490(3) 0.1300(10) Uani d ? . 1.000
C36 1.0100(6) 0.9432(5) 0.9389(5) 0.105(2) Uani d ? D 0.500
B1 -0.1643(2) 0.59890(10) 0.71500(10) 0.0193(4) Uani d ? . 1.000
B2 0.0468(2) 0.57450(10) 0.79220(10) 0.0173(4) Uani d ? . 1.000
B3 0.0575(2) 0.67230(10) 0.68930(10) 0.0171(4) Uani d ? . 1.000
B4 0.1826(2) 0.82200(10) 0.65290(10) 0.0184(4) Uani d ? . 1.000
B5 0.0795(2) 0.64590(10) 0.52980(10) 0.0217(4) Uani d ? . 1.000
B6 0.3248(2) 0.97940(10) 0.65040(10) 0.0198(4) Uani d ? . 1.000
H1 -0.0629 0.7910 0.4858 0.056 Uiso c ? . 1.000
H2 -0.1219 0.7596 0.5613 0.056 Uiso c ? . 1.000
H3 -0.1191 0.9285 0.5139 0.097 Uiso c ? . 1.000
H4 -0.2650 0.8297 0.4859 0.097 Uiso c ? . 1.000
H5 -0.2216 0.9683 0.6235 0.100 Uiso c ? . 1.000
H6 -0.2145 0.8778 0.6542 0.100 Uiso c ? . 1.000
H7 0.0355 1.0492 0.6880 0.077 Uiso c ? . 1.000
H8 -0.0117 1.0308 0.7724 0.077 Uiso c ? . 1.000
H9 0.0295 0.8885 0.7464 0.042 Uiso c ? . 1.000
H10 0.1772 0.9852 0.7728 0.042 Uiso c ? . 1.000
H11 0.1639 0.8772 0.3972 0.032 Uiso c ? . 1.000
H12 0.3137 0.9041 0.3839 0.032 Uiso c ? . 1.000
H13 0.1085 0.7058 0.3428 0.039 Uiso c ? . 1.000
H14 0.1333 0.7441 0.2604 0.039 Uiso c ? . 1.000
H15 0.2563 0.6444 0.2910 0.042 Uiso c ? . 1.000
H16 0.3699 0.7562 0.3137 0.042 Uiso c ? . 1.000
H17 0.3215 0.6878 0.4590 0.039 Uiso c ? . 1.000
H18 0.4702 0.7164 0.4443 0.039 Uiso c ? . 1.000
H19 0.5189 0.8869 0.4959 0.035 Uiso c ? . 1.000
H20 0.4983 0.8499 0.5799 0.035 Uiso c ? . 1.000
H21 -0.3606 0.6450 0.5983 0.036 Uiso c ? . 1.000
H22 -0.6152 0.5930 0.5513 0.047 Uiso c ? . 1.000
H23 -0.7407 0.4866 0.6136 0.049 Uiso c ? . 1.000
H24 -0.6119 0.4318 0.7217 0.050 Uiso c ? . 1.000
H25 -0.3566 0.4840 0.7701 0.039 Uiso c ? . 1.000
H26 -0.0481 0.4672 0.8953 0.031 Uiso c ? . 1.000
H27 0.0583 0.3859 0.9827 0.041 Uiso c ? . 1.000
H28 0.2831 0.3872 0.9896 0.047 Uiso c ? . 1.000
H29 0.4029 0.4701 0.9088 0.045 Uiso c ? . 1.000
H30 0.2994 0.5540 0.8238 0.034 Uiso c ? . 1.000
H31 0.6151 1.0763 0.7885 0.035 Uiso c ? . 1.000
H32 0.7682 1.2428 0.9121 0.048 Uiso c ? . 1.000
H33 0.6785 1.3647 0.9277 0.053 Uiso c ? . 1.000
H34 0.4337 1.3186 0.8195 0.048 Uiso c ? . 1.000
H35 0.2788 1.1518 0.6964 0.033 Uiso c ? . 1.000
H36 0.4103 0.8902 0.9832 0.033 Uiso c ? . 1.000
H37 0.3681 0.7720 0.9457 0.033 Uiso c ? . 1.000
H38 0.6598 0.9318 1.0331 0.044 Uiso c ? . 1.000
H39 0.5952 0.8623 1.0848 0.044 Uiso c ? . 1.000
H40 0.7420 0.8075 1.0192 0.059 Uiso c ? . 1.000
H41 0.5746 0.7204 0.9668 0.059 Uiso c ? . 1.000
H42 0.6995 0.8518 0.8844 0.055 Uiso c ? . 1.000
H43 0.6533 0.7330 0.8442 0.055 Uiso c ? . 1.000
H44 0.4064 0.6934 0.7906 0.037 Uiso c ? . 1.000
H45 0.4753 0.7700 0.7463 0.037 Uiso c ? . 1.000
H46 0.320(2) 0.8110(10) 0.8100(10) 0.025(4) Uiso d ? . 1.000
H47 0.435(2) 0.929(2) 0.792(2) 0.088(7) Uiso d ? . 1.000
H48 0.257(2) 0.8240(10) 0.5180(10) 0.031(4) Uiso d ? . 1.000
H49 0.029(2) 0.524(2) 0.4340(10) 0.066(6) Uiso d ? . 1.000
H50 0.9908 1.1152 0.9462 0.109 Uiso c ? . 0.500
H51 0.8295 1.0360 0.9239 0.109 Uiso c ? . 0.500
H52 1.0408 1.1807 1.0986 0.156 Uiso c ? . 0.500
H53 0.8972 1.1830 1.0280 0.156 Uiso c ? . 0.500
H54 0.8789 1.1018 1.0758 0.156 Uiso c ? D 0.500
H55 0.9159 0.9050 0.8849 0.136 Uiso c ? D 0.500
H56 1.0849 0.9851 0.9248 0.136 Uiso c ? . 0.500
H57 1.0103 1.1896 1.0382 0.156 Uiso c ? . 0.500
H58 0.9312 1.1723 1.1088 0.156 Uiso c ? . 0.500
H59 0.8405 1.1077 0.9913 0.156 Uiso c ? . 0.500
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 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B1 O1 B3 . . 122.10(10) yes
B1 O2 B2 . . 119.40(10) yes
B2 O3 B3 . . 121.80(10) yes
B3 O4 B4 . . 123.90(10) yes
B4 O5 B5 . . 122.40(10) yes
B3 O6 B5 . . 124.00(10) yes
B4 O7 B6 . . 112.20(10) yes
N1 O8 B6 . . 108.30(10) yes
N2 O9 B6 . . 113.50(10) yes
B5 O10 H49 . . 109.0(10) no
N3 O11 H47 . . 99.0(10) no
C34 O12 C36 . . 119.9(5) yes
O8 N1 C1 . . 107.80(10) yes
O8 N1 C5 . . 109.70(10) yes
O8 N1 B4 . . 102.40(10) yes
C1 N1 C5 . . 111.1(2) yes
C1 N1 B4 . . 114.70(10) yes
C5 N1 B4 . . 110.80(10) yes
O9 N2 C6 . . 109.90(10) yes
O9 N2 C10 . . 109.00(10) yes
O9 N2 H48 . . 109.0(10) no
C6 N2 C10 . . 111.70(10) yes
C6 N2 H48 . . 109.0(10) no
C10 N2 H48 . . 108.0(10) no
O11 N3 C29 . . 108.30(10) yes
O11 N3 C33 . . 110.50(10) yes
O11 N3 H46 . . 107.0(10) no
C29 N3 C33 . . 113.10(10) yes
C29 N3 H46 . . 109.6(9) no
C33 N3 H46 . . 108.0(10) no
N1 C1 C2 . . 111.6(2) yes
N1 C1 H1 . . 108.9 no
N1 C1 H2 . . 108.9 no
C2 C1 H1 . . 109.0 no
C2 C1 H2 . . 109.0 no
H1 C1 H2 . . 109.3 no
C1 C2 C3 . . 112.0(2) yes
C1 C2 H3 . . 108.8 no
C1 C2 H4 . . 108.7 no
C3 C2 H3 . . 109.0 no
C3 C2 H4 . . 108.9 no
H3 C2 H4 . . 109.4 no
C2 C3 C4 . . 108.3(2) yes
C2 C3 H5 . . 109.6 no
C2 C3 H6 . . 109.7 no
C4 C3 H5 . . 109.8 no
C4 C3 H6 . . 109.8 no
H5 C3 H6 . . 109.7 no
C3 C4 C5 . . 110.2(2) yes
C3 C4 H7 . . 109.4 no
C3 C4 H8 . . 109.3 no
C5 C4 H7 . . 109.3 no
C5 C4 H8 . . 109.3 no
H7 C4 H8 . . 109.4 no
N1 C5 C4 . . 114.1(2) yes
N1 C5 H9 . . 108.3 no
N1 C5 H10 . . 108.2 no
C4 C5 H9 . . 108.3 no
C4 C5 H10 . . 108.4 no
H9 C5 H10 . . 109.4 no
N2 C6 C7 . . 109.20(10) yes
N2 C6 H11 . . 109.5 no
N2 C6 H12 . . 109.6 no
C7 C6 H11 . . 109.6 no
C7 C6 H12 . . 109.6 no
H11 C6 H12 . . 109.4 no
C6 C7 C8 . . 111.40(10) yes
C6 C7 H13 . . 109.0 no
C6 C7 H14 . . 109.0 no
C8 C7 H13 . . 109.0 no
C8 C7 H14 . . 109.0 no
H13 C7 H14 . . 109.4 no
C7 C8 C9 . . 110.50(10) yes
C7 C8 H15 . . 109.3 no
C7 C8 H16 . . 109.2 no
C9 C8 H15 . . 109.2 no
C9 C8 H16 . . 109.1 no
H15 C8 H16 . . 109.5 no
C8 C9 C10 . . 110.80(10) yes
C8 C9 H17 . . 109.1 no
C8 C9 H18 . . 109.1 no
C10 C9 H17 . . 109.2 no
C10 C9 H18 . . 109.1 no
H17 C9 H18 . . 109.5 no
N2 C10 C9 . . 109.60(10) yes
N2 C10 H19 . . 109.4 no
N2 C10 H20 . . 109.4 no
C9 C10 H19 . . 109.5 no
C9 C10 H20 . . 109.4 no
H19 C10 H20 . . 109.5 no
C12 C11 C16 . . 117.0(2) yes
C12 C11 B1 . . 121.50(10) yes
C16 C11 B1 . . 121.4(2) yes
C11 C12 C13 . . 121.7(2) yes
C11 C12 H21 . . 119.2 no
C13 C12 H21 . . 119.1 no
C12 C13 C14 . . 119.8(2) yes
C12 C13 H22 . . 120.1 no
C14 C13 H22 . . 120.2 no
C13 C14 C15 . . 120.1(2) yes
C13 C14 H23 . . 120.0 no
C15 C14 H23 . . 120.0 no
C14 C15 C16 . . 120.2(2) yes
C14 C15 H24 . . 119.9 no
C16 C15 H24 . . 119.9 no
C11 C16 C15 . . 121.3(2) yes
C11 C16 H25 . . 119.4 no
C15 C16 H25 . . 119.3 no
C18 C17 C22 . . 117.0(2) yes
C18 C17 B2 . . 122.2(2) yes
C22 C17 B2 . . 120.80(10) yes
C17 C18 C19 . . 121.3(2) yes
C17 C18 H26 . . 119.3 no
C19 C18 H26 . . 119.4 no
C18 C19 C20 . . 120.2(2) yes
C18 C19 H27 . . 119.9 no
C20 C19 H27 . . 119.9 no
C19 C20 C21 . . 119.9(2) yes
C19 C20 H28 . . 120.1 no
C21 C20 H28 . . 120.0 no
C20 C21 C22 . . 119.8(2) yes
C20 C21 H29 . . 120.1 no
C22 C21 H29 . . 120.1 no
C17 C22 C21 . . 121.8(2) yes
C17 C22 H30 . . 119.1 no
C21 C22 H30 . . 119.1 no
C24 C23 C28 . . 116.50(10) yes
C24 C23 B6 . . 120.3(2) yes
C28 C23 B6 . . 123.2(2) yes
C23 C24 C25 . . 121.8(2) yes
C23 C24 H31 . . 119.1 no
C25 C24 H31 . . 119.1 no
C24 C25 C26 . . 120.3(2) yes
C24 C25 H32 . . 119.8 no
C26 C25 H32 . . 119.9 no
C25 C26 C27 . . 119.3(2) yes
C25 C26 H33 . . 120.4 no
C27 C26 H33 . . 120.3 no
C26 C27 C28 . . 120.4(2) yes
C26 C27 H34 . . 119.9 no
C28 C27 H34 . . 119.7 no
C23 C28 C27 . . 121.7(2) yes
C23 C28 H35 . . 119.2 no
C27 C28 H35 . . 119.1 no
N3 C29 C30 . . 111.30(10) yes
N3 C29 H36 . . 109.0 no
N3 C29 H37 . . 109.1 no
C30 C29 H36 . . 109.0 no
C30 C29 H37 . . 109.0 no
H36 C29 H37 . . 109.4 no
C29 C30 C31 . . 110.4(2) yes
C29 C30 H38 . . 109.2 no
C29 C30 H39 . . 109.2 no
C31 C30 H38 . . 109.2 no
C31 C30 H39 . . 109.3 no
H38 C30 H39 . . 109.5 no
C30 C31 C32 . . 110.2(2) yes
C30 C31 H40 . . 109.3 no
C30 C31 H41 . . 109.3 no
C32 C31 H40 . . 109.3 no
C32 C31 H41 . . 109.4 no
H40 C31 H41 . . 109.4 no
C31 C32 C33 . . 111.2(2) yes
C31 C32 H42 . . 109.1 no
C31 C32 H43 . . 109.1 no
C33 C32 H42 . . 109.0 no
C33 C32 H43 . . 109.0 no
H42 C32 H43 . . 109.5 no
N3 C33 C32 . . 111.80(10) yes
N3 C33 H44 . . 108.9 no
N3 C33 H45 . . 108.9 no
C32 C33 H44 . . 108.9 no
C32 C33 H45 . . 108.9 no
H44 C33 H45 . . 109.5 no
O12 C34 C35 . . 113.0(4) yes
O12 C34 H50 . . 109.3 no
O12 C34 H51 . . 108.5 no
C35 C34 H50 . . 108.6 no
C35 C34 H51 . . 108.4 no
H50 C34 H51 . . 108.9 no
C34 C35 H52 . . 110.0 no
C34 C35 H53 . . 108.8 no
C34 C35 H54 . . 109.6 no
C36 C35 H57 2_777 . 110.6 no
C36 C35 H58 2_777 . 109.3 no
C36 C35 H59 2_777 . 110.6 no
H52 C35 H53 . . 109.5 no
H52 C35 H54 . . 110.7 no
H53 C35 H54 . . 108.2 no
H57 C35 H58 . . 109.8 no
H57 C35 H59 . . 108.3 no
H58 C35 H59 . . 108.2 no
O12 C36 C35 . 2_777 125.5(8) yes
O12 C36 H55 . . 107.1 no
O12 C36 H56 . . 105.1 no
C35 C36 H55 2_777 . 103.0 no
C35 C36 H56 2_777 . 102.2 no
H55 C36 H56 . . 114.3 no
O1 B1 O2 . . 121.1(2) yes
O1 B1 C11 . . 121.8(2) yes
O2 B1 C11 . . 117.10(10) yes
O2 B2 O3 . . 121.0(2) yes
O2 B2 C17 . . 118.40(10) yes
O3 B2 C17 . . 120.6(2) yes
O1 B3 O3 . . 111.70(10) yes
O1 B3 O4 . . 111.10(10) yes
O1 B3 O6 . . 108.60(10) yes
O3 B3 O4 . . 107.80(10) yes
O3 B3 O6 . . 107.10(10) yes
O4 B3 O6 . . 110.50(10) yes
O4 B4 O5 . . 114.30(10) yes
O4 B4 O7 . . 114.50(10) yes
O4 B4 N1 . . 111.50(10) yes
O5 B4 O7 . . 110.70(10) yes
O5 B4 N1 . . 105.40(10) yes
O7 B4 N1 . . 99.00(10) yes
O5 B5 O6 . . 120.40(10) yes
O5 B5 O10 . . 116.40(10) yes
O6 B5 O10 . . 123.10(10) yes
O7 B6 O8 . . 105.10(10) yes
O7 B6 O9 . . 112.80(10) yes
O7 B6 C23 . . 113.80(10) yes
O8 B6 O9 . . 107.60(10) yes
O8 B6 C23 . . 114.10(10) yes
O9 B6 C23 . . 103.50(10) yes
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 B1 . . 1.345(2) yes
O1 B3 . . 1.464(2) yes
O2 B1 . . 1.394(2) yes
O2 B2 . . 1.385(2) yes
O3 B2 . . 1.347(2) yes
O3 B3 . . 1.480(2) yes
O4 B3 . . 1.468(2) yes
O4 B4 . . 1.418(2) yes
O5 B4 . . 1.452(2) yes
O5 B5 . . 1.376(2) yes
O6 B3 . . 1.479(2) yes
O6 B5 . . 1.352(2) yes
O7 B4 . . 1.443(2) yes
O7 B6 . . 1.451(2) yes
O8 N1 . . 1.443(2) yes
O8 B6 . . 1.512(2) yes
O9 N2 . . 1.428(2) yes
O9 B6 . . 1.514(2) yes
O10 B5 . . 1.355(2) yes
O10 H49 . . 0.87(3) no
O11 N3 . . 1.428(2) yes
O11 H47 . . 1.12(3) no
O12 C34 . . 1.636(8) yes
O12 C36 . . 1.160(10) yes
N1 C1 . . 1.488(2) yes
N1 C5 . . 1.494(2) yes
N1 B4 . . 1.656(2) yes
N2 C6 . . 1.484(2) yes
N2 C10 . . 1.486(2) yes
N2 H48 . . 0.96(2) no
N3 C29 . . 1.484(2) yes
N3 C33 . . 1.490(2) yes
N3 H46 . . 0.98(2) no
C1 C2 . . 1.558(4) yes
C1 H1 . . 0.98 no
C1 H2 . . 0.98 no
C2 C3 . . 1.524(4) yes
C2 H3 . . 0.98 no
C2 H4 . . 0.98 no
C3 C4 . . 1.487(4) yes
C3 H5 . . 0.98 no
C3 H6 . . 0.98 no
C4 C5 . . 1.508(3) yes
C4 H7 . . 0.98 no
C4 H8 . . 0.98 no
C5 H9 . . 0.98 no
C5 H10 . . 0.98 no
C6 C7 . . 1.517(2) yes
C6 H11 . . 0.98 no
C6 H12 . . 0.98 no
C7 C8 . . 1.512(3) yes
C7 H13 . . 0.98 no
C7 H14 . . 0.98 no
C8 C9 . . 1.518(3) yes
C8 H15 . . 0.98 no
C8 H16 . . 0.98 no
C9 C10 . . 1.519(2) yes
C9 H17 . . 0.98 no
C9 H18 . . 0.98 no
C10 H19 . . 0.98 no
C10 H20 . . 0.98 no
C11 C12 . . 1.397(2) yes
C11 C16 . . 1.399(2) yes
C11 B1 . . 1.567(2) yes
C12 C13 . . 1.385(2) yes
C12 H21 . . 0.98 no
C13 C14 . . 1.380(3) yes
C13 H22 . . 0.98 no
C14 C15 . . 1.370(3) yes
C14 H23 . . 0.98 no
C15 C16 . . 1.388(3) yes
C15 H24 . . 0.98 no
C16 H25 . . 0.98 no
C17 C18 . . 1.397(2) yes
C17 C22 . . 1.393(2) yes
C17 B2 . . 1.571(2) yes
C18 C19 . . 1.394(2) yes
C18 H26 . . 0.98 no
C19 C20 . . 1.372(3) yes
C19 H27 . . 0.98 no
C20 C21 . . 1.379(3) yes
C20 H28 . . 0.98 no
C21 C22 . . 1.391(3) yes
C21 H29 . . 0.98 no
C22 H30 . . 0.98 no
C23 C24 . . 1.397(2) yes
C23 C28 . . 1.391(2) yes
C23 B6 . . 1.611(2) yes
C24 C25 . . 1.392(2) yes
C24 H31 . . 0.98 no
C25 C26 . . 1.372(3) yes
C25 H32 . . 0.98 no
C26 C27 . . 1.373(3) yes
C26 H33 . . 0.98 no
C27 C28 . . 1.395(2) yes
C27 H34 . . 0.98 no
C28 H35 . . 0.98 no
C29 C30 . . 1.506(3) yes
C29 H36 . . 0.98 no
C29 H37 . . 0.98 no
C30 C31 . . 1.513(3) yes
C30 H38 . . 0.98 no
C30 H39 . . 0.98 no
C31 C32 . . 1.521(3) yes
C31 H40 . . 0.98 no
C31 H41 . . 0.98 no
C32 C33 . . 1.507(3) yes
C32 H42 . . 0.98 no
C32 H43 . . 0.98 no
C33 H44 . . 0.98 no
C33 H45 . . 0.98 no
C34 C35 . . 1.267(8) yes
C34 H50 . . 0.98 no
C34 H51 . . 0.99 no
C35 C36 . 2_777 1.560(10) yes
C35 H52 . . 0.96 no
C35 H53 . . 0.99 no
C35 H54 . . 0.98 no
C35 H57 . . 0.98 no
C35 H58 . . 0.98 no
C35 H59 . . 1.00 no
C36 H55 . . 0.94 no
C36 H56 . . 0.97 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O3 N3 3.111(2) . no
O3 C33 3.293(2) . no
O3 O10 3.379(2) 2_566 no
O3 C29 3.395(2) . no
O4 N3 2.621(2) . no
O4 O11 3.249(2) . no
O4 C33 3.332(2) . no
O4 C29 3.545(2) . no
O6 O10 2.662(2) 2_566 no
O6 O6 3.404(2) 2_566 no
O6 B5 3.426(2) 2_566 no
O7 O11 2.592(2) . no
O7 N3 3.046(2) . no
O10 B2 3.358(2) 2_566 no
O10 B3 3.497(2) 2_566 no
O10 B5 3.590(2) 2_566 no
O11 C24 3.346(2) . no
O11 B4 3.427(2) . no
O11 C29 3.582(2) 2_677 no
N3 B4 3.299(2) . no
N3 B3 3.452(2) . no
C3 C10 3.518(3) 1_455 no
C7 C18 3.541(2) 2_566 no
C8 C25 3.574(2) 2_676 no
C12 C13 3.589(3) 2_466 no
C13 C33 3.590(3) 1_455 no
C18 C18 3.577(3) 2_567 no
C25 C29 3.531(2) 2_677 no
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_4
_geom_torsion
_geom_torsion_publ_flag
O1 B1 O2 B2 . -2.2(2) no
O1 B1 C11 C12 . 5.1(2) no
O1 B1 C11 C16 . -178.9(2) no
O1 B3 O3 B2 . 19.0(2) no
O1 B3 O4 B4 . -95.1(2) no
O1 B3 O6 B5 . 108.1(2) no
O2 B1 O1 B3 . 11.0(2) no
O2 B1 C11 C12 . -173.60(10) no
O2 B1 C11 C16 . 2.3(2) no
O2 B2 O3 B3 . -12.4(2) no
O2 B2 C17 C18 . -11.6(2) no
O2 B2 C17 C22 . 166.90(10) no
O3 B2 O2 B1 . 3.0(2) no
O3 B2 C17 C18 . 168.90(10) no
O3 B2 C17 C22 . -12.6(2) no
O3 B3 O1 B1 . -18.3(2) no
O3 B3 O4 B4 . 142.20(10) no
O3 B3 O6 B5 . -131.2(2) no
O4 B3 O1 B1 . -138.70(10) no
O4 B3 O3 B2 . 141.30(10) no
O4 B3 O6 B5 . -14.0(2) no
O4 B4 O5 B5 . 5.9(2) no
O4 B4 O7 B6 . -148.60(10) no
O4 B4 N1 O8 . 156.20(10) no
O4 B4 N1 C1 . -87.4(2) no
O4 B4 N1 C5 . 39.3(2) no
O5 B4 O4 B3 . -22.1(2) no
O5 B4 O7 B6 . 80.4(2) no
O5 B4 N1 O8 . -79.20(10) no
O5 B4 N1 C1 . 37.2(2) no
O5 B4 N1 C5 . 163.90(10) no
O5 B5 O6 B3 . 0.4(3) no
O6 B3 O1 B1 . 99.6(2) no
O6 B3 O3 B2 . -99.8(2) no
O6 B3 O4 B4 . 25.4(2) no
O6 B5 O5 B4 . 4.4(3) no
O7 B4 O4 B3 . -151.20(10) no
O7 B4 O5 B5 . 136.9(2) no
O7 B4 N1 O8 . 35.20(10) no
O7 B4 N1 C1 . 151.60(10) no
O7 B4 N1 C5 . -81.60(10) no
O7 B6 O8 N1 . 11.9(2) no
O7 B6 O9 N2 . 45.6(2) no
O7 B6 C23 C24 . 48.2(2) no
O7 B6 C23 C28 . -130.1(2) no
O8 N1 C1 C2 . -70.7(2) no
O8 N1 C5 C4 . 65.8(2) no
O8 B6 O7 B4 . 14.0(2) no
O8 B6 O9 N2 . -69.9(2) no
O8 B6 C23 C24 . 168.80(10) no
O8 B6 C23 C28 . -9.4(2) no
O9 N2 C6 C7 . -179.00(10) no
O9 N2 C10 C9 . 178.20(10) no
O9 B6 O7 B4 . -103.00(10) no
O9 B6 O8 N1 . 132.30(10) no
O9 B6 C23 C24 . -74.6(2) no
O9 B6 C23 C28 . 107.1(2) no
O10 B5 O5 B4 . -175.6(2) no
O10 B5 O6 B3 . -179.6(2) no
O11 N3 C29 C30 . -68.5(2) no
O11 N3 C33 C32 . 69.0(2) no
N1 O8 B6 C23 . -113.50(10) no
N1 C1 C2 C3 . -53.6(3) no
N1 C5 C4 C3 . 58.7(3) no
N1 B4 O4 B3 . 97.4(2) no
N1 B4 O5 B5 . -117.0(2) no
N1 B4 O7 B6 . -29.90(10) no
N2 O9 B6 C23 . 169.00(10) no
N2 C6 C7 C8 . -57.0(2) no
N2 C10 C9 C8 . 56.8(2) no
N3 C29 C30 C31 . -56.6(2) no
N3 C33 C32 C31 . 53.2(2) no
C1 N1 O8 B6 . -150.20(10) no
C1 N1 C5 C4 . -53.2(2) no
C1 C2 C3 C4 . 57.7(3) no
C2 C1 N1 C5 . 49.4(2) no
C2 C1 N1 B4 . 176.0(2) no
C2 C3 C4 C5 . -59.1(3) no
C4 C5 N1 B4 . 178.1(2) no
C5 N1 O8 B6 . 88.8(2) no
C6 N2 O9 B6 . 120.90(10) no
C6 N2 C10 C9 . -60.2(2) no
C6 C7 C8 C9 . 55.0(2) no
C7 C6 N2 C10 . 59.9(2) no
C7 C8 C9 C10 . -54.7(2) no
C10 N2 O9 B6 . -116.40(10) no
C11 C12 C13 C14 . 0.0(3) no
C11 C16 C15 C14 . -0.4(3) no
C11 B1 O1 B3 . -167.70(10) no
C11 B1 O2 B2 . 176.50(10) no
C12 C11 C16 C15 . 0.2(3) no
C12 C13 C14 C15 . -0.1(3) no
C13 C12 C11 C16 . -0.1(3) no
C13 C12 C11 B1 . 176.0(2) no
C13 C14 C15 C16 . 0.3(3) no
C15 C16 C11 B1 . -175.9(2) no
C17 C18 C19 C20 . -0.9(3) no
C17 C22 C21 C20 . -0.5(3) no
C17 B2 O2 B1 . -176.50(10) no
C17 B2 O3 B3 . 167.10(10) no
C18 C17 C22 C21 . -0.3(2) no
C18 C19 C20 C21 . 0.0(3) no
C19 C18 C17 C22 . 1.0(2) no
C19 C18 C17 B2 . 179.50(10) no
C19 C20 C21 C22 . 0.7(3) no
C21 C22 C17 B2 . -178.8(2) no
C23 C24 C25 C26 . -1.0(3) no
C23 C28 C27 C26 . 0.3(3) no
C23 B6 O7 B4 . 139.50(10) no
C24 C23 C28 C27 . -1.1(2) no
C24 C25 C26 C27 . 0.2(3) no
C25 C24 C23 C28 . 1.4(2) no
C25 C24 C23 B6 . -177.00(10) no
C25 C26 C27 C28 . 0.2(3) no
C27 C28 C23 B6 . 177.20(10) no
C29 N3 C33 C32 . -52.7(2) no
C29 C30 C31 C32 . 57.5(2) no
C30 C29 N3 C33 . 54.4(2) no
C30 C31 C32 C33 . -56.0(2) no
C34 O12 C36 C35 2_777 -175.7(4) no
C35 C34 O12 C36 . -175.3(5) no
B4 N1 O8 B6 . -28.90(10) no
