#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:38:33 +0100 (vie 25 de mar de 2016) $
#$Revision: 180089 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/35/7053518.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_7053518
loop_
_publ_author_name
'Bresner, Christopher'
'Haynes, Cally J. E.'
'Addy, David A.'
'Broomsgrove, Alexander E. J.'
'Fitzpatrick, Philip'
'Vidovic, Dragoslav'
'Thompson, Amber L.'
'Fallis, Ian A.'
'Aldridge, Simon'
_publ_section_title
;
 Comparative structural and thermodynamic studies of fluoride and cyanide
 binding by PhBMes2 and related triarylborane Lewis acids
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1652
_journal_paper_doi               10.1039/c0nj00120a
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C76 H100 B2 K2 N2 O12, 2(C2 H3 N)'
_chemical_formula_sum            'C80 H106 B2 K2 N4 O12'
_chemical_formula_weight         1415.56
_chemical_melting_point          ?
_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
_audit_creation_date             10-01-14
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                102.2770(10)
_cell_angle_beta                 110.0420(10)
_cell_angle_gamma                109.9540(10)
_cell_formula_units_Z            1
_cell_length_a                   12.5667(2)
_cell_length_b                   13.3168(3)
_cell_length_c                   13.9064(3)
_cell_measurement_reflns_used    5459
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     1906.52(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.123
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28042
_diffrn_reflns_theta_full        27.096
_diffrn_reflns_theta_max         27.649
_diffrn_reflns_theta_min         2.846
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000176
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.07P)² + 1.26P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1496
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1496
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5882
_reflns_number_total             7775
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0980
_oxford_refine_ls_scale          0.3380(4)
_oxford_reflns_number_all        8697
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title sa0701
_cod_data_source_file            c0nj00120a.txt
_cod_data_source_block           K_18-crown-6_2_2_CN_2_2MeCN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7053518
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
K1 K 0.52770(5) 0.38468(4) 0.34633(4) 0.0268 1.0000 Uani .
O2 O 0.61549(16) 0.42917(15) 0.58160(13) 0.0314 1.0000 Uani .
C3 C 0.5787(2) 0.3226(2) 0.59762(19) 0.0309 1.0000 Uani .
C4 C 0.4387(2) 0.2497(2) 0.52983(19) 0.0299 1.0000 Uani .
O5 O 0.40806(15) 0.22969(14) 0.41686(13) 0.0278 1.0000 Uani .
C6 C 0.2863(2) 0.1358(2) 0.3429(2) 0.0278 1.0000 Uani .
C7 C 0.2688(2) 0.1167(2) 0.2274(2) 0.0286 1.0000 Uani .
O8 O 0.27121(15) 0.21595(14) 0.20373(12) 0.0271 1.0000 Uani .
C9 C 0.2478(2) 0.2001(2) 0.0922(2) 0.0340 1.0000 Uani .
C10 C 0.2728(2) 0.3129(2) 0.0786(2) 0.0344 1.0000 Uani .
O11 O 0.40486(16) 0.38695(15) 0.14290(14) 0.0338 1.0000 Uani .
C12 C 0.4473(3) 0.4934(2) 0.1297(2) 0.0379 1.0000 Uani .
C13 C 0.5893(3) 0.5470(2) 0.1798(2) 0.0401 1.0000 Uani .
O14 O 0.63924(16) 0.57282(15) 0.29536(13) 0.0312 1.0000 Uani .
C15 C 0.7723(2) 0.6079(2) 0.3466(2) 0.0346 1.0000 Uani .
C16 C 0.8213(2) 0.6531(2) 0.4689(2) 0.0328 1.0000 Uani .
O17 O 0.76409(15) 0.56208(14) 0.50033(13) 0.0303 1.0000 Uani .
C18 C 0.7880(3) 0.6013(2) 0.6121(2) 0.0349 1.0000 Uani .
C19 C 0.7486(2) 0.5001(2) 0.6449(2) 0.0358 1.0000 Uani .
N20 N 0.58886(19) 0.21967(18) 0.24232(16) 0.0282 1.0000 Uani .
C21 C 0.6301(2) 0.1557(2) 0.25614(17) 0.0209 1.0000 Uani .
B22 B 0.6860(2) 0.0627(2) 0.26918(19) 0.0187 1.0000 Uani .
C23 C 0.78952(19) 0.09887(19) 0.39898(17) 0.0200 1.0000 Uani .
C24 C 0.81686(19) 0.0136(2) 0.43219(18) 0.0213 1.0000 Uani .
C25 C 0.8842(2) 0.0328(2) 0.54311(19) 0.0248 1.0000 Uani .
C26 C 0.9261(2) 0.1358(2) 0.62703(18) 0.0255 1.0000 Uani .
C27 C 0.9102(2) 0.2236(2) 0.59545(18) 0.0250 1.0000 Uani .
C28 C 0.8472(2) 0.2082(2) 0.48471(18) 0.0229 1.0000 Uani .
C29 C 0.8484(2) 0.3154(2) 0.4633(2) 0.0326 1.0000 Uani .
C30 C 0.9913(2) 0.1528(2) 0.7476(2) 0.0364 1.0000 Uani .
C31 C 0.7779(2) -0.1024(2) 0.34978(19) 0.0262 1.0000 Uani .
C32 C 0.5549(2) -0.05773(19) 0.23222(17) 0.0199 1.0000 Uani .
C33 C 0.4843(2) -0.0517(2) 0.29339(18) 0.0223 1.0000 Uani .
C34 C 0.3661(2) -0.1424(2) 0.26035(19) 0.0265 1.0000 Uani .
C35 C 0.3127(2) -0.2436(2) 0.17049(19) 0.0264 1.0000 Uani .
C36 C 0.3854(2) -0.2528(2) 0.11688(19) 0.0251 1.0000 Uani .
C37 C 0.5034(2) -0.1636(2) 0.14515(18) 0.0220 1.0000 Uani .
C38 C 0.5680(2) -0.1932(2) 0.07737(19) 0.0258 1.0000 Uani .
C39 C 0.1829(2) -0.3385(2) 0.1343(2) 0.0405 1.0000 Uani .
C40 C 0.5332(2) 0.0489(2) 0.39737(19) 0.0274 1.0000 Uani .
C41 C 0.75604(19) 0.07221(18) 0.18765(17) 0.0186 1.0000 Uani .
C42 C 0.8862(2) 0.10626(19) 0.22740(18) 0.0220 1.0000 Uani .
C43 C 0.9497(2) 0.1273(2) 0.16379(19) 0.0259 1.0000 Uani .
C44 C 0.8849(2) 0.1175(2) 0.05707(19) 0.0255 1.0000 Uani .
C45 C 0.7551(2) 0.08342(19) 0.01273(18) 0.0229 1.0000 Uani .
C46 C 0.6914(2) 0.06003(19) 0.07645(17) 0.0201 1.0000 Uani .
C47 C 0.5564(2) 0.01980(19) 0.02406(17) 0.0205 1.0000 Uani .
N48 N 0.1473(3) 0.4600(2) 0.8820(2) 0.0557 1.0000 Uani .
C49 C 0.1457(3) 0.5331(2) 0.8525(2) 0.0384 1.0000 Uani .
C50 C 0.1490(4) 0.6269(3) 0.8161(3) 0.0637 1.0000 Uani .
H31 H 0.5998 0.3388 0.6758 0.0347 1.0000 Uiso R
H32 H 0.6244 0.2813 0.5746 0.0352 1.0000 Uiso R
H42 H 0.3920 0.2877 0.5527 0.0371 1.0000 Uiso R
H41 H 0.4152 0.1751 0.5385 0.0372 1.0000 Uiso R
H62 H 0.2808 0.0653 0.3574 0.0323 1.0000 Uiso R
H61 H 0.2211 0.1545 0.3516 0.0312 1.0000 Uiso R
H71 H 0.3357 0.0997 0.2181 0.0327 1.0000 Uiso R
H72 H 0.1858 0.0498 0.1763 0.0310 1.0000 Uiso R
H92 H 0.3053 0.1715 0.0764 0.0368 1.0000 Uiso R
H91 H 0.1596 0.1437 0.0412 0.0362 1.0000 Uiso R
H102 H 0.2477 0.3027 0.0007 0.0368 1.0000 Uiso R
H101 H 0.2239 0.3450 0.1035 0.0381 1.0000 Uiso R
H121 H 0.4182 0.5444 0.1656 0.0474 1.0000 Uiso R
H122 H 0.4116 0.4800 0.0506 0.0472 1.0000 Uiso R
H132 H 0.6206 0.6185 0.1667 0.0489 1.0000 Uiso R
H131 H 0.6159 0.4927 0.1477 0.0481 1.0000 Uiso R
H151 H 0.8179 0.6689 0.3263 0.0412 1.0000 Uiso R
H152 H 0.7888 0.5416 0.3242 0.0414 1.0000 Uiso R
H162 H 0.9131 0.6829 0.5059 0.0384 1.0000 Uiso R
H161 H 0.8016 0.7178 0.4916 0.0379 1.0000 Uiso R
H182 H 0.8778 0.6523 0.6595 0.0374 1.0000 Uiso R
H181 H 0.7377 0.6434 0.6193 0.0375 1.0000 Uiso R
H191 H 0.7693 0.5295 0.7235 0.0369 1.0000 Uiso R
H192 H 0.7929 0.4552 0.6314 0.0354 1.0000 Uiso R
H251 H 0.9004 -0.0267 0.5611 0.0287 1.0000 Uiso R
H271 H 0.9430 0.2978 0.6496 0.0284 1.0000 Uiso R
H291 H 0.9219 0.3836 0.5245 0.0420 1.0000 Uiso R
H293 H 0.8568 0.3141 0.3952 0.0418 1.0000 Uiso R
H292 H 0.7710 0.3222 0.4577 0.0427 1.0000 Uiso R
H301 H 1.0611 0.2292 0.7876 0.0510 1.0000 Uiso R
H303 H 1.0231 0.0970 0.7547 0.0511 1.0000 Uiso R
H302 H 0.9312 0.1444 0.7776 0.0505 1.0000 Uiso R
H311 H 0.8324 -0.1355 0.3806 0.0409 1.0000 Uiso R
H313 H 0.7826 -0.0946 0.2832 0.0409 1.0000 Uiso R
H312 H 0.6925 -0.1560 0.3287 0.0409 1.0000 Uiso R
H341 H 0.3200 -0.1343 0.3017 0.0331 1.0000 Uiso R
H361 H 0.3524 -0.3234 0.0570 0.0283 1.0000 Uiso R
H382 H 0.5577 -0.2711 0.0669 0.0392 1.0000 Uiso R
H381 H 0.6586 -0.1391 0.1115 0.0389 1.0000 Uiso R
H383 H 0.5309 -0.1908 0.0063 0.0395 1.0000 Uiso R
H393 H 0.1807 -0.4124 0.1052 0.0540 1.0000 Uiso R
H392 H 0.1643 -0.3345 0.1965 0.0545 1.0000 Uiso R
H391 H 0.1189 -0.3290 0.0790 0.0543 1.0000 Uiso R
H403 H 0.4717 0.0392 0.4250 0.0433 1.0000 Uiso R
H402 H 0.6072 0.0551 0.4544 0.0434 1.0000 Uiso R
H401 H 0.5559 0.1229 0.3873 0.0435 1.0000 Uiso R
H421 H 0.9338 0.1148 0.3016 0.0241 1.0000 Uiso R
H431 H 1.0386 0.1488 0.1938 0.0283 1.0000 Uiso R
H441 H 0.9284 0.1328 0.0138 0.0296 1.0000 Uiso R
H451 H 0.7075 0.0746 -0.0611 0.0271 1.0000 Uiso R
H502 H 0.0864 0.6459 0.8234 0.1004 1.0000 Uiso R
H501 H 0.1345 0.6057 0.7408 0.1015 1.0000 Uiso R
H503 H 0.2305 0.6917 0.8628 0.1012 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 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_3
_geom_angle
_geom_angle_publ_flag
C3 O2 C19 . 110.99(18) yes
O2 C3 C4 . 109.82(19) yes
O2 C3 H31 . 108.5 no
C4 C3 H31 . 108.9 no
O2 C3 H32 . 109.2 no
C4 C3 H32 . 109.4 no
H31 C3 H32 . 110.9 no
C3 C4 O5 . 108.65(18) yes
C3 C4 H42 . 110.7 no
O5 C4 H42 . 110.1 no
C3 C4 H41 . 109.1 no
O5 C4 H41 . 108.2 no
H42 C4 H41 . 110.0 no
C4 O5 C6 . 113.22(17) yes
O5 C6 C7 . 108.54(18) yes
O5 C6 H62 . 110.0 no
C7 C6 H62 . 108.9 no
O5 C6 H61 . 109.4 no
C7 C6 H61 . 109.4 no
H62 C6 H61 . 110.5 no
C6 C7 O8 . 109.53(19) yes
C6 C7 H71 . 110.1 no
O8 C7 H71 . 110.6 no
C6 C7 H72 . 108.6 no
O8 C7 H72 . 109.5 no
H71 C7 H72 . 108.6 no
C7 O8 C9 . 112.00(18) yes
O8 C9 C10 . 108.9(2) yes
O8 C9 H92 . 108.5 no
C10 C9 H92 . 110.1 no
O8 C9 H91 . 110.5 no
C10 C9 H91 . 109.6 no
H92 C9 H91 . 109.2 no
C9 C10 O11 . 107.7(2) yes
C9 C10 H102 . 110.5 no
O11 C10 H102 . 110.0 no
C9 C10 H101 . 109.4 no
O11 C10 H101 . 110.7 no
H102 C10 H101 . 108.6 no
C10 O11 C12 . 115.01(19) yes
O11 C12 C13 . 107.8(2) yes
O11 C12 H121 . 110.4 no
C13 C12 H121 . 111.1 no
O11 C12 H122 . 109.3 no
C13 C12 H122 . 110.0 no
H121 C12 H122 . 108.3 no
C12 C13 O14 . 109.1(2) yes
C12 C13 H132 . 109.1 no
O14 C13 H132 . 109.2 no
C12 C13 H131 . 109.7 no
O14 C13 H131 . 108.8 no
H132 C13 H131 . 110.9 no
C13 O14 C15 . 112.43(19) yes
O14 C15 C16 . 109.10(19) yes
O14 C15 H151 . 111.4 no
C16 C15 H151 . 108.3 no
O14 C15 H152 . 109.8 no
C16 C15 H152 . 109.3 no
H151 C15 H152 . 108.9 no
C15 C16 O17 . 108.8(2) yes
C15 C16 H162 . 110.7 no
O17 C16 H162 . 109.5 no
C15 C16 H161 . 109.7 no
O17 C16 H161 . 110.9 no
H162 C16 H161 . 107.4 no
C16 O17 C18 . 112.56(18) yes
O17 C18 C19 . 109.2(2) yes
O17 C18 H182 . 110.4 no
C19 C18 H182 . 109.3 no
O17 C18 H181 . 108.4 no
C19 C18 H181 . 109.8 no
H182 C18 H181 . 109.7 no
C18 C19 O2 . 109.9(2) yes
C18 C19 H191 . 107.7 no
O2 C19 H191 . 109.3 no
C18 C19 H192 . 109.4 no
O2 C19 H192 . 109.0 no
H191 C19 H192 . 111.5 no
N20 C21 B22 . 177.2(2) yes
C21 B22 C23 . 112.03(18) yes
C21 B22 C32 . 102.17(16) yes
C23 B22 C32 . 109.76(17) yes
C21 B22 C41 . 100.91(17) yes
C23 B22 C41 . 111.51(17) yes
C32 B22 C41 . 119.66(18) yes
B22 C23 C24 . 119.22(19) yes
B22 C23 C28 . 125.39(19) yes
C24 C23 C28 . 115.18(19) yes
C23 C24 C25 . 121.8(2) yes
C23 C24 C31 . 122.07(19) yes
C25 C24 C31 . 116.1(2) yes
C24 C25 C26 . 122.0(2) yes
C24 C25 H251 . 118.7 no
C26 C25 H251 . 119.4 no
C25 C26 C27 . 116.8(2) yes
C25 C26 C30 . 121.5(2) yes
C27 C26 C30 . 121.7(2) yes
C26 C27 C28 . 122.3(2) yes
C26 C27 H271 . 120.2 no
C28 C27 H271 . 117.5 no
C23 C28 C27 . 121.2(2) yes
C23 C28 C29 . 123.0(2) yes
C27 C28 C29 . 115.8(2) yes
C28 C29 H291 . 109.4 no
C28 C29 H293 . 109.9 no
H291 C29 H293 . 107.8 no
C28 C29 H292 . 111.3 no
H291 C29 H292 . 108.2 no
H293 C29 H292 . 110.1 no
C26 C30 H301 . 109.2 no
C26 C30 H303 . 110.2 no
H301 C30 H303 . 109.2 no
C26 C30 H302 . 109.2 no
H301 C30 H302 . 109.2 no
H303 C30 H302 . 109.8 no
C24 C31 H311 . 110.7 no
C24 C31 H313 . 110.2 no
H311 C31 H313 . 109.0 no
C24 C31 H312 . 111.7 no
H311 C31 H312 . 107.4 no
H313 C31 H312 . 107.6 no
B22 C32 C33 . 116.63(19) yes
B22 C32 C37 . 127.45(19) yes
C33 C32 C37 . 115.9(2) yes
C32 C33 C34 . 120.8(2) yes
C32 C33 C40 . 123.0(2) yes
C34 C33 C40 . 116.2(2) yes
C33 C34 C35 . 122.8(2) yes
C33 C34 H341 . 118.5 no
C35 C34 H341 . 118.7 no
C34 C35 C36 . 116.3(2) yes
C34 C35 C39 . 121.6(2) yes
C36 C35 C39 . 122.1(2) yes
C35 C36 C37 . 123.3(2) yes
C35 C36 H361 . 117.9 no
C37 C36 H361 . 118.9 no
C32 C37 C36 . 120.7(2) yes
C32 C37 C38 . 124.9(2) yes
C36 C37 C38 . 114.4(2) yes
C37 C38 H382 . 109.5 no
C37 C38 H381 . 112.4 no
H382 C38 H381 . 109.8 no
C37 C38 H383 . 111.1 no
H382 C38 H383 . 107.5 no
H381 C38 H383 . 106.5 no
C35 C39 H393 . 109.5 no
C35 C39 H392 . 109.6 no
H393 C39 H392 . 109.6 no
C35 C39 H391 . 110.0 no
H393 C39 H391 . 110.5 no
H392 C39 H391 . 107.7 no
C33 C40 H403 . 111.1 no
C33 C40 H402 . 110.7 no
H403 C40 H402 . 106.4 no
C33 C40 H401 . 113.1 no
H403 C40 H401 . 107.8 no
H402 C40 H401 . 107.4 no
B22 C41 C42 . 121.99(18) yes
B22 C41 C46 . 122.21(18) yes
C42 C41 C46 . 115.38(19) yes
C41 C42 C43 . 123.0(2) yes
C41 C42 H421 . 118.6 no
C43 C42 H421 . 118.4 no
C42 C43 C44 . 120.2(2) yes
C42 C43 H431 . 120.3 no
C44 C43 H431 . 119.5 no
C43 C44 C45 . 119.4(2) yes
C43 C44 H441 . 120.3 no
C45 C44 H441 . 120.3 no
C44 C45 C46 . 120.0(2) yes
C44 C45 H451 . 121.4 no
C46 C45 H451 . 118.6 no
C41 C46 C45 . 121.90(19) yes
C41 C46 C47 . 120.81(19) yes
C45 C46 C47 . 117.27(19) yes
C46 C47 C47 2_655 175.7(3) yes
N48 C49 C50 . 177.7(3) yes
C49 C50 H502 . 108.6 no
C49 C50 H501 . 110.5 no
H502 C50 H501 . 110.1 no
C49 C50 H503 . 108.3 no
H502 C50 H503 . 109.1 no
H501 C50 H503 . 110.3 no
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
O2 C3 . 1.427(3) yes
O2 C19 . 1.422(3) yes
C3 C4 . 1.495(3) yes
C3 H31 . 0.980 no
C3 H32 . 1.001 no
C4 O5 . 1.423(3) yes
C4 H42 . 0.982 no
C4 H41 . 0.982 no
O5 C6 . 1.425(3) yes
C6 C7 . 1.496(3) yes
C6 H62 . 0.987 no
C6 H61 . 0.970 no
C7 O8 . 1.422(3) yes
C7 H71 . 0.983 no
C7 H72 . 0.987 no
O8 C9 . 1.429(3) yes
C9 C10 . 1.493(4) yes
C9 H92 . 0.988 no
C9 H91 . 0.980 no
C10 O11 . 1.420(3) yes
C10 H102 . 0.983 no
C10 H101 . 0.971 no
O11 C12 . 1.411(3) yes
C12 C13 . 1.499(4) yes
C12 H121 . 0.996 no
C12 H122 . 0.983 no
C13 O14 . 1.421(3) yes
C13 H132 . 0.981 no
C13 H131 . 0.982 no
O14 C15 . 1.425(3) yes
C15 C16 . 1.493(4) yes
C15 H151 . 0.979 no
C15 H152 . 0.986 no
C16 O17 . 1.422(3) yes
C16 H162 . 0.974 no
C16 H161 . 0.993 no
O17 C18 . 1.417(3) yes
C18 C19 . 1.493(4) yes
C18 H182 . 0.973 no
C18 H181 . 0.991 no
C19 H191 . 0.984 no
C19 H192 . 0.977 no
N20 C21 . 1.154(3) yes
C21 B22 . 1.632(3) yes
B22 C23 . 1.666(3) yes
B22 C32 . 1.677(3) yes
B22 C41 . 1.657(3) yes
C23 C24 . 1.415(3) yes
C23 C28 . 1.420(3) yes
C24 C25 . 1.396(3) yes
C24 C31 . 1.512(3) yes
C25 C26 . 1.387(3) yes
C25 H251 . 0.945 no
C26 C27 . 1.385(3) yes
C26 C30 . 1.517(3) yes
C27 C28 . 1.400(3) yes
C27 H271 . 0.952 no
C28 C29 . 1.514(3) yes
C29 H291 . 0.981 no
C29 H293 . 0.986 no
C29 H292 . 0.986 no
C30 H301 . 0.963 no
C30 H303 . 0.964 no
C30 H302 . 0.967 no
C31 H311 . 0.965 no
C31 H313 . 0.973 no
C31 H312 . 0.959 no
C32 C33 . 1.434(3) yes
C32 C37 . 1.410(3) yes
C33 C34 . 1.395(3) yes
C33 C40 . 1.506(3) yes
C34 C35 . 1.385(3) yes
C34 H341 . 0.962 no
C35 C36 . 1.382(3) yes
C35 C39 . 1.507(3) yes
C36 C37 . 1.402(3) yes
C36 H361 . 0.955 no
C37 C38 . 1.512(3) yes
C38 H382 . 0.972 no
C38 H381 . 0.982 no
C38 H383 . 0.950 no
C39 H393 . 0.969 no
C39 H392 . 0.965 no
C39 H391 . 0.970 no
C40 H403 . 0.957 no
C40 H402 . 0.956 no
C40 H401 . 0.982 no
C41 C42 . 1.398(3) yes
C41 C46 . 1.421(3) yes
C42 C43 . 1.390(3) yes
C42 H421 . 0.957 no
C43 C44 . 1.378(3) yes
C43 H431 . 0.958 no
C44 C45 . 1.391(3) yes
C44 H441 . 0.952 no
C45 C46 . 1.398(3) yes
C45 H451 . 0.952 no
C46 C47 . 1.436(3) yes
C47 C47 2_655 1.194(4) yes
N48 C49 . 1.137(4) yes
C49 C50 . 1.438(4) yes
C50 H502 . 0.934 no
C50 H501 . 0.959 no
C50 H503 . 0.958 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C38 H381 C41 128 0.98 2.46 3.153(4) yes
C40 H401 C21 121 0.98 2.37 3.002(4) yes
