#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/43/7214324.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_7214324
loop_
_publ_author_name
'White, Nicholas G.'
'Caballero, Antonio'
'Beer, Paul D.'
_publ_section_title
;
 Observation of strong halogen bonds in the solid state structures of
 bis-haloimidazolium macrocycles
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3722
_journal_paper_doi               10.1039/c3ce41944d
_journal_volume                  16
_journal_year                    2014
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C26 H28 Br2 N4, 2(N O3), 1.5(H2 O)'
_chemical_formula_sum            'C26 H31 Br2 N6 O7.5'
_chemical_formula_weight         707.38
_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_method           'CRYSTALS (Betteridge et al., 2003)'
_cell_angle_alpha                100.8354(10)
_cell_angle_beta                 95.9931(10)
_cell_angle_gamma                95.4914(11)
_cell_formula_units_Z            2
_cell_length_a                   8.7552(2)
_cell_length_b                   9.1778(2)
_cell_length_c                   19.3962(5)
_cell_measurement_reflns_used    6324
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     1511.75(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Crystal Maker (Crystal Maker Software Ltd.)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23830
_diffrn_reflns_theta_full        26.977
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.155
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.736
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.93
_refine_diff_density_min         -1.08
_refine_ls_extinction_coef       280(20)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9691
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.0002020
_refine_ls_shift/su_mean         0.0000113
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 16.0 23.7 11.0 2.77 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2173
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.2173
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4657
_reflns_number_total             6931
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.73
_oxford_diffrn_Wilson_scale      25.96
_oxford_refine_ls_r_factor_ref   0.0994
_oxford_refine_ls_scale          0.2098(3)
_oxford_reflns_number_all        6907
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c3ce41944d.txt
_cod_data_source_block           1NO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7214324
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
Br1 Br -0.19822(7) -0.33813(7) 0.03311(4) 0.0355 1.0000 Uani .
Br2 Br 0.63955(7) -0.31597(7) 0.53689(4) 0.0358 1.0000 Uani .
O3 O -0.0202(11) 0.5933(11) 0.1921(5) 0.0952 1.0000 Uani .
N5 N 0.4282(9) -0.2664(8) 0.4110(4) 0.0523 1.0000 Uani .
N6 N -0.4487(7) -0.4482(7) 0.1483(3) 0.0391 1.0000 Uani .
C7 C 0.1255(10) -0.2348(9) -0.1022(4) 0.0486 1.0000 Uani .
C8 C 0.1539(13) -0.2085(12) -0.1713(5) 0.0677 1.0000 Uani .
O9 O -0.5568(8) -0.4379(8) 0.1863(4) 0.0703 1.0000 Uani .
C10 C -0.2350(10) -0.1681(9) -0.1492(4) 0.0491 1.0000 Uani .
O11 O 0.9779(13) 0.4901(12) 0.3254(6) 0.1187 1.0000 Uani .
N12 N 0.1339(8) -0.2590(7) 0.0102(3) 0.0457 1.0000 Uani .
C13 C 0.2236(10) -0.2272(9) -0.0419(4) 0.0478 1.0000 Uani .
C14 C -0.3608(10) -0.1875(10) -0.2013(4) 0.0498 1.0000 Uani .
O15 O -0.3348(10) -0.5071(9) 0.1678(5) 0.0845 1.0000 Uani .
O16 O 1.2083(17) 0.4262(12) 0.3188(5) 0.1201 1.0000 Uani .
O17 O -0.4578(9) -0.3989(10) 0.0937(4) 0.0822 1.0000 Uani .
C18 C 0.6392(9) -0.0206(9) 0.3933(4) 0.0477 1.0000 Uani .
O19 O 0.6813(18) 0.4184(16) 0.3042(8) 0.0707 0.5000 Uani .
N20 N -0.0227(8) -0.2736(7) -0.0852(3) 0.0460 1.0000 Uani .
C21 C 0.1633(11) 0.0598(10) 0.7096(5) 0.0544 1.0000 Uani .
C22 C 0.2702(11) -0.2586(10) 0.5743(4) 0.0533 1.0000 Uani .
C23 C 0.2041(10) -0.2276(10) 0.4485(4) 0.0505 1.0000 Uani .
C24 C 0.3955(11) -0.2021(11) -0.0289(5) 0.0589 1.0000 Uani .
N25 N 1.0961(11) 0.4347(10) 0.3505(4) 0.0697 1.0000 Uani .
C26 C 0.6411(10) -0.1618(9) 0.3527(4) 0.0489 1.0000 Uani .
N27 N 0.3062(8) -0.2569(7) 0.5026(3) 0.0456 1.0000 Uani .
C29 C 0.2531(10) -0.0981(9) 0.1233(4) 0.0479 1.0000 Uani .
C30 C 0.3831(10) -0.0767(10) 0.1741(4) 0.0503 1.0000 Uani .
C31 C -0.1621(11) -0.3040(9) -0.1370(5) 0.0559 1.0000 Uani .
C32 C 0.1641(10) -0.0808(10) 0.6682(4) 0.0507 1.0000 Uani .
O33 O 1.0909(9) 0.4016(9) 0.4093(4) 0.0796 1.0000 Uani .
C34 C 0.1973(10) -0.2552(9) 0.0836(4) 0.0484 1.0000 Uani .
C35 C 0.4425(10) -0.2765(9) 0.4793(5) 0.0487 1.0000 Uani .
C36 C 0.0414(11) -0.2072(12) 0.4586(6) 0.0647 1.0000 Uani .
C37 C 0.5439(11) -0.2989(10) 0.3632(5) 0.0569 1.0000 Uani .
C38 C -0.0144(9) -0.2868(8) -0.0175(4) 0.0462 1.0000 Uani .
C39 C 0.2812(10) -0.2346(10) 0.3914(5) 0.0528 1.0000 Uani .
C40 C -0.1831(9) -0.0241(9) -0.1109(4) 0.0480 1.0000 Uani .
C41 C -0.4358(10) -0.0683(10) -0.2131(5) 0.0549 1.0000 Uani .
C42 C 0.2654(9) -0.1011(9) 0.6170(4) 0.0468 1.0000 Uani .
C43 C 0.2318(14) -0.2105(14) 0.3198(5) 0.0744 1.0000 Uani .
H82 H 0.0847 -0.1408 -0.1860 0.1061 1.0000 Uiso R
H81 H 0.1385 -0.3025 -0.2049 0.1060 1.0000 Uiso R
H83 H 0.2602 -0.1646 -0.1665 0.1060 1.0000 Uiso R
H141 H -0.3944 -0.2828 -0.2292 0.0619 1.0000 Uiso R
H181 H 0.5733 -0.0081 0.4286 0.0578 1.0000 Uiso R
H221 H 0.3481 -0.3068 0.5984 0.0618 1.0000 Uiso R
H222 H 0.1690 -0.3151 0.5715 0.0620 1.0000 Uiso R
H241 H 0.4270 -0.1192 0.0105 0.0892 1.0000 Uiso R
H242 H 0.4346 -0.2908 -0.0174 0.0891 1.0000 Uiso R
H243 H 0.4360 -0.1793 -0.0708 0.0891 1.0000 Uiso R
H301 H 0.4359 -0.1582 0.1818 0.0630 1.0000 Uiso R
H311 H -0.1345 -0.3563 -0.1822 0.0661 1.0000 Uiso R
H312 H -0.2381 -0.3699 -0.1204 0.0660 1.0000 Uiso R
H341 H 0.2840 -0.3150 0.0836 0.0610 1.0000 Uiso R
H342 H 0.1154 -0.2979 0.1073 0.0610 1.0000 Uiso R
H362 H -0.0089 -0.1835 0.4162 0.0970 1.0000 Uiso R
H361 H -0.0108 -0.2981 0.4675 0.0971 1.0000 Uiso R
H363 H 0.0394 -0.1268 0.4981 0.0971 1.0000 Uiso R
H371 H 0.6114 -0.3642 0.3820 0.0679 1.0000 Uiso R
H372 H 0.4893 -0.3517 0.3176 0.0681 1.0000 Uiso R
H401 H -0.0980 -0.0093 -0.0759 0.0580 1.0000 Uiso R
H411 H -0.5213 -0.0823 -0.2481 0.0670 1.0000 Uiso R
H432 H 0.1218 -0.2059 0.3139 0.1120 1.0000 Uiso R
H431 H 0.2562 -0.2914 0.2854 0.1121 1.0000 Uiso R
H433 H 0.2852 -0.1182 0.3134 0.1120 1.0000 Uiso R
H31 H 0.0204 0.5594 0.2258 0.1462 1.0000 Uiso R
H32 H -0.1119 0.5544 0.1882 0.1461 1.0000 Uiso R
H191 H 0.7747 0.4484 0.3108 0.1070 0.5000 Uiso R
H192 H 0.6566 0.4110 0.2537 0.1070 0.5000 Uiso R
H321 H 0.0959 -0.1625 0.6748 0.0630 1.0000 Uiso R
C1 C 0.7417(10) -0.1809(10) 0.2999(4) 0.0507 1.0000 Uani .
H211 H 0.0959 0.0722 0.7450 0.0650 1.0000 Uiso R
H11 H 0.7431 -0.2765 0.2710 0.0659 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'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H31 . O3 H32 . 101.4 no
C35 . N5 C37 . 125.4(8) yes
C35 . N5 C39 . 109.1(7) yes
C37 . N5 C39 . 125.2(8) yes
O9 . N6 O15 . 118.6(7) yes
O9 . N6 O17 . 119.7(7) yes
O15 . N6 O17 . 121.7(8) yes
C8 . C7 C13 . 131.4(9) yes
C8 . C7 N20 . 123.0(8) yes
C13 . C7 N20 . 105.6(7) yes
C7 . C8 H82 . 109.7 no
C7 . C8 H81 . 109.3 no
H82 . C8 H81 . 110.4 no
C7 . C8 H83 . 106.5 no
H82 . C8 H83 . 110.5 no
H81 . C8 H83 . 110.2 no
C14 . C10 C31 . 117.9(7) yes
C14 . C10 C40 . 118.7(8) yes
C31 . C10 C40 . 123.4(7) yes
C13 . N12 C34 . 123.8(7) yes
C13 . N12 C38 . 109.0(7) yes
C34 . N12 C38 . 127.1(7) yes
N12 . C13 C7 . 107.5(7) yes
N12 . C13 C24 . 122.0(7) yes
C7 . C13 C24 . 130.4(8) yes
C10 . C14 C41 . 120.6(8) yes
C10 . C14 H141 . 119.9 no
C41 . C14 H141 . 119.5 no
C42 2_656 C18 C26 . 120.9(8) yes
C42 2_656 C18 H181 . 119.9 no
C26 . C18 H181 . 119.1 no
H191 . O19 H192 . 102.4 no
C7 . N20 C31 . 123.5(7) yes
C7 . N20 C38 . 110.0(6) yes
C31 . N20 C38 . 126.5(8) yes
C1 2_656 C21 C32 . 121.1(8) yes
C1 2_656 C21 H211 . 119.7 no
C32 . C21 H211 . 119.1 no
N27 . C22 C42 . 112.1(7) yes
N27 . C22 H221 . 109.0 no
C42 . C22 H221 . 109.3 no
N27 . C22 H222 . 108.8 no
C42 . C22 H222 . 108.2 no
H221 . C22 H222 . 109.5 no
N27 . C23 C36 . 121.0(8) yes
N27 . C23 C39 . 106.5(8) yes
C36 . C23 C39 . 132.3(8) yes
C13 . C24 H241 . 109.1 no
C13 . C24 H242 . 109.4 no
H241 . C24 H242 . 109.2 no
C13 . C24 H243 . 109.5 no
H241 . C24 H243 . 109.5 no
H242 . C24 H243 . 110.1 no
O11 . N25 O16 . 119.9(11) yes
O11 . N25 O33 . 116.3(11) yes
O16 . N25 O33 . 123.6(10) yes
C18 . C26 C37 . 123.2(7) yes
C18 . C26 C1 . 119.1(7) yes
C37 . C26 C1 . 117.6(7) yes
C22 . N27 C23 . 124.7(7) yes
C22 . N27 C35 . 126.1(7) yes
C23 . N27 C35 . 109.2(7) yes
C40 2_555 C29 C30 . 119.0(8) yes
C40 2_555 C29 C34 . 122.9(7) yes
C30 . C29 C34 . 118.1(7) yes
C41 2_555 C30 C29 . 119.4(8) yes
C41 2_555 C30 H301 . 120.3 no
C29 . C30 H301 . 120.3 no
C10 . C31 N20 . 114.8(7) yes
C10 . C31 H311 . 108.7 no
N20 . C31 H311 . 108.0 no
C10 . C31 H312 . 108.3 no
N20 . C31 H312 . 108.0 no
H311 . C31 H312 . 108.8 no
C21 . C32 C42 . 119.7(8) yes
C21 . C32 H321 . 119.9 no
C42 . C32 H321 . 120.5 no
C29 . C34 N12 . 112.1(6) yes
C29 . C34 H341 . 109.0 no
N12 . C34 H341 . 108.8 no
C29 . C34 H342 . 108.9 no
N12 . C34 H342 . 108.2 no
H341 . C34 H342 . 109.9 no
Br2 . C35 N5 . 125.7(6) yes
Br2 . C35 N27 . 126.6(6) yes
N5 . C35 N27 . 107.7(7) yes
C23 . C36 H362 . 108.5 no
C23 . C36 H361 . 109.7 no
H362 . C36 H361 . 109.9 no
C23 . C36 H363 . 109.4 no
H362 . C36 H363 . 109.8 no
H361 . C36 H363 . 109.5 no
C26 . C37 N5 . 113.9(7) yes
C26 . C37 H371 . 109.0 no
N5 . C37 H371 . 108.5 no
C26 . C37 H372 . 109.0 no
N5 . C37 H372 . 107.5 no
H371 . C37 H372 . 108.9 no
Br1 . C38 N20 . 125.2(6) yes
Br1 . C38 N12 . 126.9(6) yes
N20 . C38 N12 . 107.9(7) yes
N5 . C39 C23 . 107.5(8) yes
N5 . C39 C43 . 122.0(9) yes
C23 . C39 C43 . 130.5(9) yes
C10 . C40 C29 2_555 121.9(7) yes
C10 . C40 H401 . 119.6 no
C29 2_555 C40 H401 . 118.5 no
C30 2_555 C41 C14 . 120.4(8) yes
C30 2_555 C41 H411 . 119.4 no
C14 . C41 H411 . 120.1 no
C22 . C42 C32 . 118.9(7) yes
C22 . C42 C18 2_656 121.5(8) yes
C32 . C42 C18 2_656 119.6(8) yes
C39 . C43 H432 . 109.7 no
C39 . C43 H431 . 109.5 no
H432 . C43 H431 . 109.3 no
C39 . C43 H433 . 109.4 no
H432 . C43 H433 . 109.6 no
H431 . C43 H433 . 109.4 no
C26 . C1 C21 2_656 119.5(8) yes
C26 . C1 H11 . 120.2 no
C21 2_656 C1 H11 . 120.2 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
Br1 C38 . 2.033(9) yes
Br2 C35 . 2.056(9) yes
O3 H31 . 0.835 no
O3 H32 . 0.837 no
N5 C35 . 1.338(11) yes
N5 C37 . 1.458(11) yes
N5 C39 . 1.377(11) yes
N6 O9 . 1.258(9) yes
N6 O15 . 1.237(9) yes
N6 O17 . 1.226(9) yes
C7 C8 . 1.448(12) yes
C7 C13 . 1.363(11) yes
C7 N20 . 1.401(11) yes
C8 H82 . 0.967 no
C8 H81 . 0.967 no
C8 H83 . 0.966 no
C10 C14 . 1.389(11) yes
C10 C31 . 1.501(11) yes
C10 C40 . 1.397(11) yes
O11 N25 . 1.286(13) yes
N12 C13 . 1.399(10) yes
N12 C34 . 1.466(10) yes
N12 C38 . 1.333(10) yes
C13 C24 . 1.488(12) yes
C14 C41 . 1.371(12) yes
C14 H141 . 0.940 no
O16 N25 . 1.213(14) yes
C18 C42 2_656 1.387(11) yes
C18 C26 . 1.387(12) yes
C18 H181 . 0.938 no
O19 H191 . 0.826 no
O19 H192 . 0.968 no
N20 C31 . 1.466(10) yes
N20 C38 . 1.338(10) yes
C21 C1 2_656 1.375(12) yes
C21 C32 . 1.387(12) yes
C21 H211 . 0.950 no
C22 N27 . 1.461(10) yes
C22 C42 . 1.531(12) yes
C22 H221 . 0.974 no
C22 H222 . 0.973 no
C23 N27 . 1.388(10) yes
C23 C36 . 1.483(13) yes
C23 C39 . 1.350(12) yes
C24 H241 . 0.968 no
C24 H242 . 0.967 no
C24 H243 . 0.969 no
N25 O33 . 1.238(11) yes
C26 C37 . 1.509(11) yes
C26 C1 . 1.417(12) yes
N27 C35 . 1.336(10) yes
C29 C40 2_555 1.376(11) yes
C29 C30 . 1.399(11) yes
C29 C34 . 1.509(11) yes
C30 C41 2_555 1.410(12) yes
C30 H301 . 0.942 no
C31 H311 . 0.982 no
C31 H312 . 0.976 no
C32 C42 . 1.398(12) yes
C32 H321 . 0.950 no
C34 H341 . 0.979 no
C34 H342 . 0.981 no
C36 H362 . 0.962 no
C36 H361 . 0.966 no
C36 H363 . 0.962 no
C37 H371 . 0.973 no
C37 H372 . 0.976 no
C39 C43 . 1.474(13) yes
C40 H401 . 0.935 no
C41 H411 . 0.938 no
C43 H432 . 0.964 no
C43 H431 . 0.957 no
C43 H433 . 0.963 no
C1 H11 . 0.950 no
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_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C22 H221 O19 2_656 126 0.97 2.34 3.015(13) yes
C22 H222 O33 2_656 164 0.97 2.43 3.375(13) yes
C30 H301 O9 1_655 152 0.94 2.59 3.453(13) yes
C31 H312 O9 2_445 131 0.98 2.46 3.182(13) yes
C34 H341 O17 1_655 165 0.98 2.46 3.411(13) yes
C34 H342 O3 1_545 162 0.98 2.43 3.379(13) yes
C37 H371 O19 1_545 120 0.97 2.43 3.043(13) yes
C37 H372 O9 1_655 157 0.98 2.50 3.419(13) yes
O3 H31 O11 1_455 144 0.84 2.20 2.917(13) yes
O3 H32 O15 1_565 169 0.84 1.96 2.782(13) yes
O19 H191 O11 . 173 0.83 1.77 2.587(13) yes
O19 H192 O15 1_665 152 0.97 1.96 2.847(13) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198113
