#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/33/2213300.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_2213300
loop_
_publ_author_name
'Entwistle, Christopher D.'
'Batsanov, Andrei S.'
'Marder, Todd B.'
_publ_section_title
;
 A new polymorph of dimesitylborinic acid
;
_journal_coeditor_code           FI2032
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2639
_journal_page_last               o2641
_journal_paper_doi               10.1107/S1600536807018454
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H23 B O'
_chemical_formula_moiety         'C18 H23 B O'
_chemical_formula_sum            'C18 H23 B O'
_chemical_formula_weight         266.17
_chemical_name_systematic
;
dimesitylborinic acid
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   22.890(3)
_cell_length_b                   15.233(2)
_cell_length_c                   20.552(2)
_cell_measurement_reflns_used    5268
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.19
_cell_volume                     6237.1(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ProteumM APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
'60W microfocus Bede Microsource with glass polycapillary optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34987
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                4443
_reflns_number_total             7157
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fi2032.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6237.1(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213300
_cod_database_fobs_code          2213300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.56874(5) 0.45989(7) 0.28936(5) 0.0332(3) Uani d . 1 . .
H H1A 0.5749 0.5113 0.2792 0.050 Uiso d PR 0.50 A -1
H H1B 0.5316 0.4338 0.2695 0.050 Uiso d PR 0.50 A -2
B B1 0.62797(8) 0.42478(12) 0.34272(9) 0.0263(4) Uani d . 1 . .
C C1 0.69098(7) 0.48862(9) 0.37790(7) 0.0239(3) Uani d . 1 . .
C C2 0.74793(7) 0.46951(9) 0.37072(7) 0.0247(3) Uani d . 1 . .
C C3 0.80169(7) 0.52766(9) 0.39893(8) 0.0276(3) Uani d . 1 . .
H H3 0.8393 0.5143 0.3929 0.033 Uiso d R 1 . .
C C4 0.80234(7) 0.60445(10) 0.43553(8) 0.0288(3) Uani d . 1 . .
C C5 0.74672(7) 0.62262(10) 0.44317(7) 0.0276(3) Uani d . 1 . .
H H5 0.7463 0.6746 0.4684 0.033 Uiso d R 1 . .
C C6 0.69117(7) 0.56673(9) 0.41482(7) 0.0252(3) Uani d . 1 . .
C C7 0.75164(7) 0.38733(10) 0.33168(8) 0.0300(3) Uani d . 1 . .
H H71 0.7959 0.3837 0.3353 0.043(3) Uiso d R 1 . .
H H72 0.7168 0.3894 0.2789 0.043(3) Uiso d R 1 . .
H H73 0.7446 0.3357 0.3554 0.043(3) Uiso d R 1 . .
C C8 0.86165(8) 0.66587(11) 0.46642(9) 0.0395(4) Uani d . 1 . .
H H81 0.9015 0.6354 0.5047 0.042(4) Uiso d PR 0.67 B 1
H H82 0.8524 0.7172 0.4886 0.042(4) Uiso d PR 0.67 B 1
H H83 0.8697 0.6849 0.4259 0.042(4) Uiso d PR 0.67 B 1
H H84 0.8979 0.6393 0.4608 0.042(4) Uiso d PR 0.33 B 2
H H85 0.8773 0.6767 0.5195 0.042(4) Uiso d PR 0.33 B 2
H H86 0.8483 0.7216 0.4391 0.042(4) Uiso d PR 0.33 B 2
C C9 0.63341(7) 0.59069(10) 0.42719(8) 0.0298(3) Uani d . 1 . .
H H91 0.6420 0.6481 0.4517 0.055(3) Uiso d R 1 . .
H H92 0.6288 0.5463 0.4589 0.055(3) Uiso d R 1 . .
H H93 0.5919 0.5933 0.3789 0.055(3) Uiso d R 1 . .
C C11 0.62824(7) 0.32488(10) 0.36246(8) 0.0263(3) Uani d . 1 . .
C C12 0.65295(7) 0.29637(10) 0.43683(8) 0.0279(3) Uani d . 1 . .
C C13 0.65201(7) 0.20786(10) 0.45220(8) 0.0335(4) Uani d . 1 . .
H H13 0.6684 0.1900 0.5025 0.040 Uiso d R 1 . .
C C14 0.62790(8) 0.14449(10) 0.39633(9) 0.0347(4) Uani d . 1 . .
C C15 0.60379(8) 0.17290(10) 0.32349(8) 0.0346(4) Uani d . 1 . .
H H15 0.5874 0.1305 0.2846 0.042 Uiso d R 1 . .
C C16 0.60289(7) 0.26081(10) 0.30522(8) 0.0297(3) Uani d . 1 . .
C C17 0.67897(8) 0.36076(10) 0.50133(8) 0.0356(4) Uani d . 1 . .
H H171 0.7110 0.4009 0.4984 0.051(3) Uiso d R 1 . .
H H172 0.7013 0.3285 0.5487 0.051(3) Uiso d R 1 . .
H H173 0.6413 0.3945 0.4986 0.051(3) Uiso d R 1 . .
C C18 0.62979(10) 0.04875(11) 0.41492(10) 0.0504(5) Uani d . 1 . .
H H181 0.5978 0.0166 0.3701 0.048(4) Uiso d PR 0.67 C 1
H H182 0.6176 0.0417 0.4541 0.048(4) Uiso d PR 0.67 C 1
H H183 0.6751 0.0255 0.4326 0.048(4) Uiso d PR 0.67 C 1
H H184 0.6692 0.0371 0.4637 0.048(4) Uiso d PR 0.33 C 2
H H185 0.6324 0.0134 0.3765 0.048(4) Uiso d PR 0.33 C 2
H H186 0.5890 0.0333 0.4167 0.048(4) Uiso d PR 0.33 C 2
C C19 0.57537(9) 0.28431(11) 0.22352(8) 0.0397(4) Uani d . 1 . .
H H191 0.5829 0.2352 0.1977 0.063(3) Uiso d R 1 . .
H H192 0.5984 0.3367 0.2197 0.063(3) Uiso d R 1 . .
H H193 0.5271 0.2961 0.2003 0.063(3) Uiso d R 1 . .
O O2 0.54796(5) 0.62241(7) 0.22863(5) 0.0340(3) Uani d . 1 . .
H H2A 0.5299 0.6620 0.2411 0.051 Uiso d PR 0.50 D -1
H H2B 0.5562 0.5701 0.2432 0.051 Uiso d PR 0.50 D -2
B B2 0.57930(8) 0.65831(11) 0.19301(8) 0.0255(4) Uani d . 1 . .
C C21 0.62242(7) 0.59309(10) 0.17363(7) 0.0250(3) Uani d . 1 . .
C C22 0.69159(7) 0.60838(9) 0.20110(7) 0.0260(3) Uani d . 1 . .
C C23 0.72950(7) 0.54775(10) 0.18698(8) 0.0299(4) Uani d . 1 . .
H H23 0.7759 0.5588 0.2059 0.036 Uiso d R 1 . .
C C24 0.70178(7) 0.47168(10) 0.14610(8) 0.0296(3) Uani d . 1 . .
C C25 0.63371(7) 0.45770(10) 0.11815(7) 0.0287(3) Uani d . 1 . .
H H25 0.6136 0.4066 0.0891 0.034 Uiso d R 1 . .
C C26 0.59395(7) 0.51600(10) 0.13132(7) 0.0268(3) Uani d . 1 . .
C C27 0.72564(7) 0.68839(10) 0.24753(9) 0.0337(4) Uani d . 1 . .
H H271 0.7723 0.6903 0.2582 0.056(3) Uiso d R 1 . .
H H272 0.7246 0.6855 0.2946 0.056(3) Uiso d R 1 . .
H H273 0.7021 0.7414 0.2200 0.056(3) Uiso d R 1 . .
C C28 0.74443(8) 0.40610(12) 0.13342(9) 0.0419(4) Uani d . 1 . .
H H281 0.7541 0.4284 0.0950 0.080(4) Uiso d R 1 . .
H H282 0.7204 0.3502 0.1168 0.080(4) Uiso d R 1 . .
H H283 0.7866 0.3971 0.1802 0.080(4) Uiso d R 1 . .
C C29 0.51991(7) 0.49538(11) 0.09808(8) 0.0324(4) Uani d . 1 . .
H H291 0.5080 0.4466 0.0627 0.052(3) Uiso d R 1 . .
H H292 0.4934 0.5472 0.0719 0.052(3) Uiso d R 1 . .
H H293 0.5105 0.4789 0.1381 0.052(3) Uiso d R 1 . .
C C31 0.57030(7) 0.75998(10) 0.17652(7) 0.0253(3) Uani d . 1 . .
C C32 0.55320(7) 0.79424(10) 0.10529(8) 0.0273(3) Uani d . 1 . .
C C33 0.54620(7) 0.88425(10) 0.09290(8) 0.0303(4) Uani d . 1 . .
H H33 0.5350 0.9060 0.0448 0.036 Uiso d R 1 . .
C C34 0.55494(7) 0.94337(10) 0.14818(8) 0.0307(4) Uani d . 1 . .
C C35 0.57100(7) 0.90970(10) 0.21789(8) 0.0312(4) Uani d . 1 . .
H H35 0.5765 0.9491 0.2563 0.037 Uiso d R 1 . .
C C36 0.57905(7) 0.82022(10) 0.23313(7) 0.0269(3) Uani d . 1 . .
C C37 0.54034(8) 0.73482(11) 0.04062(8) 0.0381(4) Uani d . 1 . .
H H371 0.5783 0.6946 0.0560 0.074(4) Uiso d R 1 . .
H H372 0.5352 0.7704 -0.0016 0.074(4) Uiso d R 1 . .
H H373 0.4992 0.7009 0.0256 0.074(4) Uiso d R 1 . .
C C38 0.54835(9) 1.04130(11) 0.13455(9) 0.0417(4) Uani d . 1 . .
H H381 0.5317 1.0529 0.0814 0.063(3) Uiso d R 1 . .
H H382 0.5923 1.0692 0.1643 0.063(3) Uiso d R 1 . .
H H383 0.5167 1.0653 0.1491 0.063(3) Uiso d R 1 . .
C C39 0.59849(7) 0.79147(10) 0.31168(8) 0.0322(4) Uani d . 1 . .
H H391 0.6174 0.8414 0.3459 0.043(3) Uiso d R 1 . .
H H392 0.6320 0.7445 0.3273 0.043(3) Uiso d R 1 . .
H H393 0.5587 0.7698 0.3128 0.043(3) Uiso d R 1 . .
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'
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_publ_flag
B1 O1 H1A 110.1 ?
B1 O1 H1B 124.9 ?
O1 B1 C11 117.53(13) yes
O1 B1 C1 116.49(13) yes
C11 B1 C1 125.97(13) yes
C6 C1 C2 118.14(13) ?
C6 C1 B1 121.55(12) ?
C2 C1 B1 120.28(12) ?
C3 C2 C1 119.87(13) ?
C3 C2 C7 118.65(13) ?
C1 C2 C7 121.47(12) ?
C4 C3 C2 122.32(13) ?
C4 C3 H3 118.8 ?
C2 C3 H3 118.9 ?
C5 C4 C3 117.70(13) ?
C5 C4 C8 121.04(14) ?
C3 C4 C8 121.26(13) ?
C4 C5 C6 121.97(14) ?
C4 C5 H5 119.1 ?
C6 C5 H5 119.0 ?
C5 C6 C1 119.98(13) ?
C5 C6 C9 118.39(13) ?
C1 C6 C9 121.60(13) ?
C2 C7 H71 109.4 ?
C2 C7 H72 109.5 ?
H71 C7 H72 109.5 ?
C2 C7 H73 109.5 ?
H71 C7 H73 109.5 ?
H72 C7 H73 109.5 ?
C4 C8 H81 109.5 ?
C4 C8 H82 109.6 ?
H81 C8 H82 109.5 ?
C4 C8 H83 109.4 ?
H81 C8 H83 109.5 ?
H82 C8 H83 109.5 ?
C4 C8 H84 109.5 ?
C4 C8 H85 109.5 ?
H84 C8 H85 109.5 ?
C4 C8 H86 109.5 ?
H84 C8 H86 109.5 ?
H85 C8 H86 109.5 ?
C6 C9 H91 109.5 ?
C6 C9 H92 109.6 ?
H91 C9 H92 109.5 ?
C6 C9 H93 109.4 ?
H91 C9 H93 109.5 ?
H92 C9 H93 109.5 ?
C12 C11 C16 118.00(14) ?
C12 C11 B1 121.67(12) ?
C16 C11 B1 120.32(12) ?
C13 C12 C11 120.18(13) ?
C13 C12 C17 118.25(13) ?
C11 C12 C17 121.54(13) ?
C12 C13 C14 122.09(14) ?
C12 C13 H13 119.0 ?
C14 C13 H13 118.9 ?
C15 C14 C13 117.44(14) ?
C15 C14 C18 121.61(14) ?
C13 C14 C18 120.93(14) ?
C14 C15 C16 122.58(14) ?
C14 C15 H15 118.6 ?
C16 C15 H15 118.8 ?
C15 C16 C11 119.70(13) ?
C15 C16 C19 118.01(13) ?
C11 C16 C19 122.29(14) ?
C12 C17 H171 109.5 ?
C12 C17 H172 109.5 ?
H171 C17 H172 109.5 ?
C12 C17 H173 109.5 ?
H171 C17 H173 109.5 ?
H172 C17 H173 109.4 ?
C14 C18 H181 109.3 ?
C14 C18 H182 109.4 ?
H181 C18 H182 109.5 ?
C14 C18 H183 109.8 ?
H181 C18 H183 109.5 ?
H182 C18 H183 109.5 ?
C14 C18 H184 109.5 ?
C14 C18 H185 109.5 ?
H184 C18 H185 109.5 ?
C14 C18 H186 109.5 ?
H184 C18 H186 109.5 ?
H185 C18 H186 109.5 ?
C16 C19 H191 109.4 ?
C16 C19 H192 109.5 ?
H191 C19 H192 109.5 ?
C16 C19 H193 109.6 ?
H191 C19 H193 109.4 ?
H192 C19 H193 109.5 ?
B2 O2 H2A 110.1 ?
B2 O2 H2B 119.1 ?
O2 B2 C31 117.42(13) yes
O2 B2 C21 116.14(13) yes
C31 B2 C21 126.43(13) yes
C22 C21 C26 117.94(13) ?
C22 C21 B2 120.68(13) ?
C26 C21 B2 121.32(12) ?
C23 C22 C21 119.85(14) ?
C23 C22 C27 119.17(13) ?
C21 C22 C27 120.96(13) ?
C24 C23 C22 122.28(13) ?
C24 C23 H23 118.8 ?
C22 C23 H23 118.9 ?
C25 C24 C23 117.68(14) ?
C25 C24 C28 121.22(14) ?
C23 C24 C28 121.09(14) ?
C24 C25 C26 122.08(14) ?
C24 C25 H25 118.9 ?
C26 C25 H25 119.0 ?
C25 C26 C21 120.15(13) ?
C25 C26 C29 118.27(13) ?
C21 C26 C29 121.57(13) ?
C22 C27 H271 109.4 ?
C22 C27 H272 109.4 ?
H271 C27 H272 109.5 ?
C22 C27 H273 109.6 ?
H271 C27 H273 109.5 ?
H272 C27 H273 109.5 ?
C24 C28 H281 109.4 ?
C24 C28 H282 109.6 ?
H281 C28 H282 109.5 ?
C24 C28 H283 109.5 ?
H281 C28 H283 109.4 ?
H282 C28 H283 109.5 ?
C26 C29 H291 109.4 ?
C26 C29 H292 109.5 ?
H291 C29 H292 109.5 ?
C26 C29 H293 109.5 ?
H291 C29 H293 109.5 ?
H292 C29 H293 109.5 ?
C32 C31 C36 117.76(13) ?
C32 C31 B2 121.64(13) ?
C36 C31 B2 120.60(12) ?
C33 C32 C31 120.10(13) ?
C33 C32 C37 118.34(13) ?
C31 C32 C37 121.55(14) ?
C34 C33 C32 122.30(14) ?
C34 C33 H33 118.9 ?
C32 C33 H33 118.8 ?
C33 C34 C35 117.62(14) ?
C33 C34 C38 121.92(14) ?
C35 C34 C38 120.45(14) ?
C34 C35 C36 122.17(14) ?
C34 C35 H35 118.9 ?
C36 C35 H35 118.9 ?
C35 C36 C31 120.04(13) ?
C35 C36 C39 117.44(13) ?
C31 C36 C39 122.50(13) ?
C32 C37 H371 109.5 ?
C32 C37 H372 109.5 ?
H371 C37 H372 109.5 ?
C32 C37 H373 109.5 ?
H371 C37 H373 109.5 ?
H372 C37 H373 109.5 ?
C34 C38 H381 109.4 ?
C34 C38 H382 109.5 ?
H381 C38 H382 109.5 ?
C34 C38 H383 109.5 ?
H381 C38 H383 109.4 ?
H382 C38 H383 109.5 ?
C36 C39 H391 109.5 ?
C36 C39 H392 109.4 ?
H391 C39 H392 109.5 ?
C36 C39 H393 109.5 ?
H391 C39 H393 109.5 ?
H392 C39 H393 109.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 B1 1.3647(19) yes
O1 H1A 0.8400 ?
O1 H1B 0.8398 ?
B1 C11 1.574(2) yes
B1 C1 1.588(2) yes
C1 C6 1.410(2) ?
C1 C2 1.4125(19) ?
C2 C3 1.3901(19) ?
C2 C7 1.5117(19) ?
C3 C4 1.387(2) ?
C3 H3 0.9501 ?
C4 C5 1.385(2) ?
C4 C8 1.508(2) ?
C5 C6 1.3969(19) ?
C5 H5 0.9501 ?
C6 C9 1.5090(19) ?
C7 H71 0.9801 ?
C7 H72 0.9800 ?
C7 H73 0.9798 ?
C8 H81 0.9801 ?
C8 H82 0.9797 ?
C8 H83 0.9804 ?
C8 H84 0.9800 ?
C8 H85 0.9800 ?
C8 H86 0.9800 ?
C9 H91 0.9799 ?
C9 H92 0.9804 ?
C9 H93 0.9802 ?
C11 C12 1.4119(19) ?
C11 C16 1.415(2) ?
C12 C13 1.387(2) ?
C12 C17 1.515(2) ?
C13 C14 1.390(2) ?
C13 H13 0.9499 ?
C14 C15 1.385(2) ?
C14 C18 1.503(2) ?
C15 C16 1.388(2) ?
C15 H15 0.9499 ?
C16 C19 1.518(2) ?
C17 H171 0.9802 ?
C17 H172 0.9801 ?
C17 H173 0.9803 ?
C18 H181 0.9802 ?
C18 H182 0.9802 ?
C18 H183 0.9803 ?
C18 H184 0.9800 ?
C18 H185 0.9800 ?
C18 H186 0.9800 ?
C19 H191 0.9805 ?
C19 H192 0.9798 ?
C19 H193 0.9800 ?
O2 B2 1.3663(18) yes
O2 H2A 0.8398 ?
O2 H2B 0.8400 ?
B2 C31 1.577(2) yes
B2 C21 1.583(2) yes
C21 C22 1.4140(19) ?
C21 C26 1.415(2) ?
C22 C23 1.392(2) ?
C22 C27 1.507(2) ?
C23 C24 1.388(2) ?
C23 H23 0.9501 ?
C24 C25 1.386(2) ?
C24 C28 1.506(2) ?
C25 C26 1.390(2) ?
C25 H25 0.9499 ?
C26 C29 1.5157(19) ?
C27 H271 0.9799 ?
C27 H272 0.9801 ?
C27 H273 0.9800 ?
C28 H281 0.9804 ?
C28 H282 0.9797 ?
C28 H283 0.9803 ?
C29 H291 0.9798 ?
C29 H292 0.9799 ?
C29 H293 0.9800 ?
C31 C32 1.4157(19) ?
C31 C36 1.416(2) ?
C32 C33 1.389(2) ?
C32 C37 1.512(2) ?
C33 C34 1.385(2) ?
C33 H33 0.9498 ?
C34 C35 1.390(2) ?
C34 C38 1.512(2) ?
C35 C36 1.390(2) ?
C35 H35 0.9499 ?
C36 C39 1.5128(19) ?
C37 H371 0.9802 ?
C37 H372 0.9800 ?
C37 H373 0.9801 ?
C38 H381 0.9800 ?
C38 H382 0.9801 ?
C38 H383 0.9801 ?
C39 H391 0.9800 ?
C39 H392 0.9799 ?
C39 H393 0.9801 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1B O1 2_655 0.84 2.04 2.7400(19) 140.4
O1 H1A O2 . 0.84 1.92 2.7071(15) 155.1
O2 H2B O1 . 0.84 1.88 2.7071(15) 168.4
O2 H2A O2 2_655 0.84 2.24 2.7370(19) 118.0
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
C2 C1 B1 C11 59.45(19)
C1 B1 C11 C12 54.2(2)
C2 C1 B1 O1 -118.98(14)
O1 B1 C11 C12 -127.34(14)
C22 C21 B2 C31 57.01(19)
C21 B2 C31 C32 48.8(2)
C22 C21 B2 O2 -121.84(14)
O2 B2 C31 C32 -132.36(14)
