#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:04:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/21/7122101.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_7122101
loop_
_publ_author_name
'Morgan, Lewis C. F.'
'Kim, Yejin'
'Blandy, Jack N.'
'Murray, Claire A.'
'Christensen, Kirsten E.'
'Thompson, Amber L.'
_publ_section_title
;
 Unexpected behaviour in derivatives of Barluenga's reagent,
 Hal(Coll)₂X (Coll = 2,4,6-trimethyl pyridine, collidine; Hal =
 I, Br; X = PF₆, ClO₄ & BF₄).
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9849
_journal_page_last               9852
_journal_paper_doi               10.1039/c8cc05430d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C16 H22 Br N2, Cl O4'
_chemical_formula_sum            'C16 H22 Br Cl N2 O4'
_chemical_formula_weight         421.72
_chemical_melting_point          ?
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2018-06-04
_audit_creation_method           CRYSTALS_ver_14.61_build_6720
_audit_update_record
;
2018-07-05 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.549(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.8168(10)
_cell_length_b                   8.5588(2)
_cell_length_c                   15.2931(5)
_cell_measurement_reflns_used    8906
_cell_measurement_temperature    100
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     3681.7(2)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_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    'Refined from known structure'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19843
_diffrn_reflns_theta_full        74.723
_diffrn_reflns_theta_max         76.248
_diffrn_reflns_theta_min         3.142
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.575
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.75
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.0005115
_refine_ls_shift/su_mean         0.0000134
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² +14.78P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1504
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1503
_reflns_limit_h_max              35
_reflns_limit_h_min              -36
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3460
_reflns_number_total             3823
_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   0.0567
_oxford_refine_ls_scale          1.664(15)
_oxford_reflns_number_all        3808
_oxford_structure_analysis_title 067YK14-100K
_cod_data_source_file            c8cc05430d2.cif
_cod_data_source_block           BrColl2ClO4-II-100K
_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.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7122093--7122107.cif.
;
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7122101
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.7500 0.2500 0.5000 0.0376 1.0000 Uani S . .
N11 N 0.74534(11) 0.0206(3) 0.44656(19) 0.0365 1.0000 Uani . . .
C12 C 0.78513(12) -0.0640(4) 0.4481(2) 0.0371 1.0000 Uani . . .
C13 C 0.78216(12) -0.2057(4) 0.4035(2) 0.0381 1.0000 Uani . . .
C14 C 0.73857(13) -0.2623(4) 0.3572(2) 0.0387 1.0000 Uani . . .
C15 C 0.69824(13) -0.1748(4) 0.3600(2) 0.0399 1.0000 Uani . . .
C16 C 0.70163(13) -0.0341(4) 0.4051(2) 0.0377 1.0000 Uani . . .
C17 C 0.83178(14) 0.0012(5) 0.4986(3) 0.0496 1.0000 Uani . . .
C18 C 0.73493(16) -0.4132(5) 0.3047(3) 0.0542 1.0000 Uani . . .
C19 C 0.65868(14) 0.0618(5) 0.4087(3) 0.0519 1.0000 Uani . . .
Br2 Br 0.50411(4) 0.50632(15) 0.48490(6) 0.0288 0.5000 Uani . 1 -1
N21 N 0.5380(3) 0.4804(12) 0.3754(6) 0.0292 0.5000 Uani . 1 -1
C22 C 0.5507(4) 0.6071(13) 0.3359(9) 0.0254 0.5000 Uani . 1 -1
C23 C 0.5743(4) 0.5945(11) 0.2677(7) 0.0280 0.5000 Uani . 1 -1
C24 C 0.5857(4) 0.4464(14) 0.2383(9) 0.0298 0.5000 Uani . 1 -1
C25 C 0.5705(5) 0.3153(17) 0.2798(9) 0.0351 0.5000 Uani . 1 -1
C26 C 0.5465(4) 0.3360(14) 0.3472(9) 0.0320 0.5000 Uani . 1 -1
C27 C 0.5382(4) 0.7680(12) 0.3675(7) 0.0335 0.5000 Uani . 1 -1
C28 C 0.6120(6) 0.4289(17) 0.1655(9) 0.0449 0.5000 Uani . 1 -1
C29 C 0.5307(4) 0.1999(14) 0.3948(8) 0.0445 0.5000 Uani . 1 -1
N31 N 0.4702(3) 0.5292(11) 0.5946(5) 0.0260 0.5000 Uani . 1 -1
C32 C 0.4586(4) 0.4022(13) 0.6354(7) 0.0273 0.5000 Uani . 1 -1
C33 C 0.4351(4) 0.4181(12) 0.7037(8) 0.0304 0.5000 Uani . 1 -1
C34 C 0.4236(4) 0.5652(16) 0.7334(8) 0.0332 0.5000 Uani . 1 -1
C35 C 0.4373(5) 0.6902(17) 0.6910(10) 0.0359 0.5000 Uani . 1 -1
C36 C 0.4600(4) 0.6775(15) 0.6201(8) 0.0317 0.5000 Uani . 1 -1
C37 C 0.4723(5) 0.2453(13) 0.6063(8) 0.0449 0.5000 Uani . 1 -1
C38 C 0.3966(5) 0.5806(17) 0.8064(9) 0.0426 0.5000 Uani . 1 -1
C39 C 0.4752(5) 0.8175(13) 0.5723(9) 0.0513 0.5000 Uani . 1 -1
Cl1 Cl 0.61195(4) 0.03241(12) 0.64337(6) 0.0506 1.0000 Uani . . .
O11 O 0.6246(2) 0.1832(5) 0.6187(3) 0.1119 1.0000 Uani . . .
O12 O 0.57987(14) 0.0473(4) 0.7012(3) 0.0820 1.0000 Uani . . .
O13 O 0.5935(2) -0.0613(5) 0.5671(2) 0.1193 1.0000 Uani . . .
O14 O 0.65207(13) -0.0502(5) 0.6946(3) 0.0835 1.0000 Uani . . .
H131 H 0.8094 -0.2631 0.4049 0.0460 1.0000 Uiso R . .
H151 H 0.6680 -0.2091 0.3313 0.0480 1.0000 Uiso R . .
H171 H 0.8575 -0.0719 0.5003 0.0737 1.0000 Uiso R . .
H172 H 0.8380 0.0987 0.4721 0.0739 1.0000 Uiso R . .
H173 H 0.8297 0.0242 0.5601 0.0737 1.0000 Uiso R . .
H181 H 0.7039 -0.4590 0.2969 0.0813 1.0000 Uiso R . .
H182 H 0.7408 -0.3915 0.2463 0.0813 1.0000 Uiso R . .
H183 H 0.7580 -0.4879 0.3349 0.0813 1.0000 Uiso R . .
H191 H 0.6581 0.0865 0.4690 0.0771 1.0000 Uiso R . .
H192 H 0.6590 0.1564 0.3767 0.0776 1.0000 Uiso R . .
H193 H 0.6308 0.0038 0.3817 0.0776 1.0000 Uiso R . .
H231 H 0.5827 0.6835 0.2407 0.0339 0.5000 Uiso R 1 -1
H251 H 0.5765 0.2153 0.2614 0.0421 0.5000 Uiso R 1 -1
H271 H 0.5490 0.8474 0.3324 0.0499 0.5000 Uiso R 1 -1
H272 H 0.5532 0.7818 0.4297 0.0499 0.5000 Uiso R 1 -1
H273 H 0.5044 0.7757 0.3600 0.0498 0.5000 Uiso R 1 -1
H281 H 0.5966 0.3520 0.1231 0.0671 0.5000 Uiso R 1 -1
H282 H 0.6442 0.3969 0.1906 0.0668 0.5000 Uiso R 1 -1
H283 H 0.6124 0.5269 0.1360 0.0667 0.5000 Uiso R 1 -1
H291 H 0.4969 0.2035 0.3886 0.0667 0.5000 Uiso R 1 -1
H292 H 0.5459 0.2028 0.4572 0.0670 0.5000 Uiso R 1 -1
H293 H 0.5387 0.1037 0.3698 0.0669 0.5000 Uiso R 1 -1
H331 H 0.4263 0.3302 0.7311 0.0361 0.5000 Uiso R 1 -1
H351 H 0.4315 0.7889 0.7104 0.0430 0.5000 Uiso R 1 -1
H371 H 0.4645 0.1686 0.6461 0.0670 0.5000 Uiso R 1 -1
H372 H 0.5059 0.2428 0.6095 0.0669 0.5000 Uiso R 1 -1
H373 H 0.4550 0.2244 0.5461 0.0669 0.5000 Uiso R 1 -1
H381 H 0.4124 0.6511 0.8520 0.0641 0.5000 Uiso R 1 -1
H382 H 0.3938 0.4817 0.8337 0.0639 0.5000 Uiso R 1 -1
H383 H 0.3651 0.6193 0.7833 0.0639 0.5000 Uiso R 1 -1
H391 H 0.4594 0.8148 0.5100 0.0769 0.5000 Uiso R 1 -1
H392 H 0.5090 0.8146 0.5786 0.0769 0.5000 Uiso R 1 -1
H393 H 0.4666 0.9115 0.5988 0.0768 0.5000 Uiso R 1 -1
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 0.0181 0.0091 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'
Br -0.6763 1.2805 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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 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 0.0492 0.0322 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'
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
_geom_angle_publ_flag
N11 4_656 Br1 N11 179.99 yes
Br1 . N11 C12 120.5(2) yes
Br1 . N11 C16 118.1(2) yes
C12 . N11 C16 121.2(3) yes
N11 . C12 C13 119.9(3) yes
N11 . C12 C17 118.0(3) yes
C13 . C12 C17 122.0(3) yes
C12 . C13 C14 120.6(3) yes
C12 . C13 H131 119.6 no
C14 . C13 H131 119.8 no
C13 . C14 C15 117.8(3) yes
C13 . C14 C18 121.3(3) yes
C15 . C14 C18 120.9(3) yes
C14 . C15 C16 121.1(3) yes
C14 . C15 H151 121.1 no
C16 . C15 H151 117.8 no
C15 . C16 N11 119.3(3) yes
C15 . C16 C19 121.9(3) yes
N11 . C16 C19 118.8(3) yes
C12 . C17 H171 111.6 no
C12 . C17 H172 109.4 no
H171 . C17 H172 111.2 no
C12 . C17 H173 109.6 no
H171 . C17 H173 108.1 no
H172 . C17 H173 106.7 no
C14 . C18 H181 111.7 no
C14 . C18 H182 108.7 no
H181 . C18 H182 108.1 no
C14 . C18 H183 110.6 no
H181 . C18 H183 108.5 no
H182 . C18 H183 109.2 no
C16 . C19 H191 110.3 no
C16 . C19 H192 110.4 no
H191 . C19 H192 108.4 no
C16 . C19 H193 108.8 no
H191 . C19 H193 110.1 no
H192 . C19 H193 108.8 no
N21 . Br2 N31 179.3(5) yes
Br2 . N21 C22 119.4(7) yes
Br2 . N21 C26 119.7(8) yes
C22 . N21 C26 120.9(10) yes
N21 . C22 C23 120.9(9) yes
N21 . C22 C27 118.9(11) yes
C23 . C22 C27 120.2(10) yes
C22 . C23 C24 120.2(10) yes
C22 . C23 H231 119.9 no
C24 . C23 H231 119.9 no
C23 . C24 C25 117.3(11) yes
C23 . C24 C28 121.5(12) yes
C25 . C24 C28 121.2(10) yes
C24 . C25 C26 119.6(12) yes
C24 . C25 H251 120.2 no
C26 . C25 H251 120.2 no
C25 . C26 N21 121.0(12) yes
C25 . C26 C29 121.5(11) yes
N21 . C26 C29 117.5(12) yes
C22 . C27 H271 109.5 no
C22 . C27 H272 109.7 no
H271 . C27 H272 109.6 no
C22 . C27 H273 109.1 no
H271 . C27 H273 109.2 no
H272 . C27 H273 109.7 no
C24 . C28 H281 109.8 no
C24 . C28 H282 109.4 no
H281 . C28 H282 109.8 no
C24 . C28 H283 109.0 no
H281 . C28 H283 109.6 no
H282 . C28 H283 109.3 no
C26 . C29 H291 109.7 no
C26 . C29 H292 110.1 no
H291 . C29 H292 109.4 no
C26 . C29 H293 110.5 no
H291 . C29 H293 108.4 no
H292 . C29 H293 108.8 no
Br2 . N31 C32 120.0(7) yes
Br2 . N31 C36 118.0(7) yes
C32 . N31 C36 122.0(9) yes
N31 . C32 C33 119.5(10) yes
N31 . C32 C37 119.0(9) yes
C33 . C32 C37 121.5(10) yes
C32 . C33 C34 121.8(10) yes
C32 . C33 H331 119.7 no
C34 . C33 H331 118.5 no
C33 . C34 C35 116.0(12) yes
C33 . C34 C38 121.2(11) yes
C35 . C34 C38 122.8(12) yes
C34 . C35 C36 123.4(12) yes
C34 . C35 H351 118.5 no
C36 . C35 H351 118.1 no
C35 . C36 N31 117.3(10) yes
C35 . C36 C39 123.3(11) yes
N31 . C36 C39 119.4(10) yes
C32 . C37 H371 108.3 no
C32 . C37 H372 109.6 no
H371 . C37 H372 109.2 no
C32 . C37 H373 109.6 no
H371 . C37 H373 109.7 no
H372 . C37 H373 110.5 no
C34 . C38 H381 110.8 no
C34 . C38 H382 110.8 no
H381 . C38 H382 108.1 no
C34 . C38 H383 111.0 no
H381 . C38 H383 108.3 no
H382 . C38 H383 107.7 no
C36 . C39 H391 109.6 no
C36 . C39 H392 108.9 no
H391 . C39 H392 110.4 no
C36 . C39 H393 109.4 no
H391 . C39 H393 109.3 no
H392 . C39 H393 109.2 no
O11 . Cl1 O12 109.0(3) yes
O11 . Cl1 O13 111.6(2) yes
O12 . Cl1 O13 112.7(3) yes
O11 . Cl1 O14 111.8(3) yes
O12 . Cl1 O14 105.1(3) yes
O13 . Cl1 O14 106.4(3) yes
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 N11 4_656 2.120(3) yes
Br1 N11 . 2.120(3) yes
N11 C12 . 1.352(4) yes
N11 C16 . 1.364(5) yes
C12 C13 . 1.385(5) yes
C12 C17 . 1.505(5) yes
C13 C14 . 1.389(5) yes
C13 H131 . 0.921 no
C14 C15 . 1.391(5) yes
C14 C18 . 1.512(5) yes
C15 C16 . 1.381(5) yes
C15 H151 . 0.933 no
C16 C19 . 1.496(5) yes
C17 H171 . 0.966 no
C17 H172 . 0.961 no
C17 H173 . 0.975 no
C18 H181 . 0.959 no
C18 H182 . 0.963 no
C18 H183 . 0.965 no
C19 H191 . 0.949 no
C19 H192 . 0.948 no
C19 H193 . 0.959 no
Br2 N21 . 2.125(8) yes
Br2 N31 . 2.127(8) yes
N21 C22 . 1.332(14) yes
N21 C26 . 1.349(17) yes
C22 C23 . 1.368(12) yes
C22 C27 . 1.527(16) yes
C23 C24 . 1.408(16) yes
C23 H231 . 0.923 no
C24 C25 . 1.404(17) yes
C24 C28 . 1.485(12) yes
C25 C26 . 1.372(14) yes
C25 H251 . 0.929 no
C26 C29 . 1.496(14) yes
C27 H271 . 0.959 no
C27 H272 . 0.963 no
C27 H273 . 0.959 no
C28 H281 . 0.961 no
C28 H282 . 0.962 no
C28 H283 . 0.953 no
C29 H291 . 0.959 no
C29 H292 . 0.959 no
C29 H293 . 0.957 no
N31 C32 . 1.331(13) yes
N31 C36 . 1.378(17) yes
C32 C33 . 1.370(13) yes
C32 C37 . 1.495(16) yes
C33 C34 . 1.403(19) yes
C33 H331 . 0.924 no
C34 C35 . 1.354(18) yes
C34 C38 . 1.498(13) yes
C35 C36 . 1.387(13) yes
C35 H351 . 0.923 no
C36 C39 . 1.517(14) yes
C37 H371 . 0.954 no
C37 H372 . 0.958 no
C37 H373 . 0.964 no
C38 H381 . 0.959 no
C38 H382 . 0.955 no
C38 H383 . 0.959 no
C39 H391 . 0.962 no
C39 H392 . 0.958 no
C39 H393 . 0.957 no
Cl1 O11 . 1.415(4) yes
Cl1 O12 . 1.417(4) yes
Cl1 O13 . 1.420(4) yes
Cl1 O14 . 1.434(4) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_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
C23 . H231 O12 6_564 156 0.92 2.38 3.245(14) yes
C25 . H251 O12 6_554 172 0.93 2.44 3.360(14) yes
C27 . H271 O12 6_564 155 0.96 2.53 3.425(14) yes
C27 . H272 O13 1_565 155 0.96 2.55 3.446(14) yes
C37 2_666 H272 O13 1_565 148 0.85 2.55 3.306(14) yes
C28 . H283 O11 6_564 158 0.95 2.53 3.432(14) yes
C37 . H373 O13 2_656 153 0.96 2.42 3.306(14) yes
