#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/06/7200671.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_7200671
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
_publ_section_title
;
 Phase-separated hydrogen-bonded chloride ion--water--oxonium ion
 sheets and protonated
 4′-(4-bromophenyl)-2,2′:6′,2″-terpyridine
 stacks, and condensation products of 2-acetylpyridine and
 benzaldehydes revisited
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1014
_journal_paper_doi               10.1039/b819927b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C37 H27 N5 O3'
_chemical_formula_sum            'C37 H27 N5 O3'
_chemical_formula_weight         589.65
_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             08-05-29
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                71.544(2)
_cell_angle_beta                 88.809(2)
_cell_angle_gamma                80.093(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8089(4)
_cell_length_b                   11.1946(4)
_cell_length_c                   14.5862(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    223
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1495.66(10)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53005
_diffrn_reflns_theta_full        29.508
_diffrn_reflns_theta_max         30.111
_diffrn_reflns_theta_min         2.109
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000386
_refine_ls_structure_factor_coef F
_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:
0.601 0.537 0.267
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0690
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0495
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5817
_reflns_number_total             8757
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.6335(9)
_oxford_structure_analysis_title 'gq1_223k_0m in P-1'
_cod_data_source_file            b819927b.txt
_cod_data_source_block           gq1_223k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7200671
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.54688(9) 0.62983(9) 0.33540(7) 0.0350 1.0000 Uani . . . . . .
O2 O 0.34808(10) 0.53307(11) 0.46786(7) 0.0418 1.0000 Uani . . . . . .
O3 O 0.38926(10) 0.37793(10) 0.15327(7) 0.0412 1.0000 Uani . . . . . .
N1 N 0.26372(12) 0.73920(11) 0.15785(9) 0.0411 1.0000 Uani . . . . . .
N2 N 0.07271(11) 0.56392(11) 0.30826(8) 0.0351 1.0000 Uani . . . . . .
N3 N 0.14098(17) -0.14051(14) 0.55853(11) 0.0579 1.0000 Uani . . . . . .
N4 N 0.65564(17) 0.11226(13) 0.22967(10) 0.0542 1.0000 Uani . . . . . .
N5 N 1.15591(14) 0.26941(13) -0.05213(10) 0.0496 1.0000 Uani . . . . . .
C1 C 0.45724(11) 0.61443(11) 0.26614(8) 0.0255 1.0000 Uani . . . . . .
C2 C 0.37073(11) 0.50730(10) 0.31197(8) 0.0234 1.0000 Uani . . . . . .
C3 C 0.46403(11) 0.37569(10) 0.35286(8) 0.0235 1.0000 Uani . . . . . .
C4 C 0.56297(11) 0.34073(11) 0.27758(8) 0.0248 1.0000 Uani . . . . . .
C5 C 0.64605(11) 0.45107(11) 0.23294(8) 0.0262 1.0000 Uani . . . . . .
C6 C 0.54934(12) 0.57913(11) 0.18874(8) 0.0276 1.0000 Uani . . . . . .
C7 C 0.35830(13) 0.74043(11) 0.22129(9) 0.0299 1.0000 Uani . . . . . .
C8 C 0.3680(2) 0.84918(15) 0.24544(13) 0.0517 1.0000 Uani . . . . . .
C9 C 0.2706(3) 0.95859(17) 0.20481(17) 0.0705 1.0000 Uani . . . . . .
C10 C 0.1680(2) 0.95579(16) 0.14339(15) 0.0633 1.0000 Uani . . . . . .
C11 C 0.16992(18) 0.84560(15) 0.12086(14) 0.0551 1.0000 Uani . . . . . .
C12 C 0.28919(11) 0.54000(11) 0.39317(8) 0.0263 1.0000 Uani . . . . . .
C13 C 0.13652(11) 0.58561(11) 0.37996(8) 0.0270 1.0000 Uani . . . . . .
C14 C 0.07015(14) 0.64599(14) 0.44214(11) 0.0392 1.0000 Uani . . . . . .
C15 C -0.07171(15) 0.68669(16) 0.42899(14) 0.0513 1.0000 Uani . . . . . .
C16 C -0.13930(14) 0.66657(16) 0.35572(13) 0.0484 1.0000 Uani . . . . . .
C17 C -0.06425(14) 0.60523(16) 0.29738(12) 0.0431 1.0000 Uani . . . . . .
C18 C 0.38336(11) 0.26954(11) 0.39982(8) 0.0249 1.0000 Uani . . . . . .
C19 C 0.26747(13) 0.25216(13) 0.35436(9) 0.0337 1.0000 Uani . . . . . .
C20 C 0.20380(14) 0.14746(13) 0.39584(10) 0.0361 1.0000 Uani . . . . . .
C21 C 0.25311(13) 0.05988(12) 0.48481(9) 0.0324 1.0000 Uani . . . . . .
C22 C 0.18913(16) -0.05118(14) 0.52652(11) 0.0412 1.0000 Uani . . . . . .
C23 C 0.36358(13) 0.07904(12) 0.53314(9) 0.0329 1.0000 Uani . . . . . .
C24 C 0.42803(12) 0.18298(12) 0.49043(8) 0.0290 1.0000 Uani . . . . . .
C25 C 0.49284(13) 0.31080(11) 0.19756(8) 0.0289 1.0000 Uani . . . . . .
C26 C 0.55969(15) 0.19724(12) 0.16904(9) 0.0359 1.0000 Uani . . . . . .
C27 C 0.5225(2) 0.18961(17) 0.07960(12) 0.0518 1.0000 Uani . . . . . .
C28 C 0.5910(3) 0.0891(2) 0.05176(16) 0.0700 1.0000 Uani . . . . . .
C29 C 0.6879(3) -0.0004(2) 0.1141(2) 0.0829 1.0000 Uani . . . . . .
C30 C 0.7170(3) 0.01384(19) 0.20144(17) 0.0776 1.0000 Uani . . . . . .
C31 C 0.75450(11) 0.41591(11) 0.16585(8) 0.0266 1.0000 Uani . . . . . .
C32 C 0.72895(13) 0.44265(13) 0.06733(9) 0.0319 1.0000 Uani . . . . . .
C33 C 0.83004(13) 0.40544(13) 0.00887(9) 0.0334 1.0000 Uani . . . . . .
C34 C 0.95999(13) 0.34231(11) 0.04967(9) 0.0302 1.0000 Uani . . . . . .
C35 C 1.06846(14) 0.30337(13) -0.00881(10) 0.0357 1.0000 Uani . . . . . .
C36 C 0.98778(14) 0.31580(14) 0.14772(10) 0.0376 1.0000 Uani . . . . . .
C37 C 0.88537(13) 0.35185(13) 0.20516(9) 0.0355 1.0000 Uani . . . . . .
H1 H 0.5250 0.5956 0.3904 0.0548 1.0000 Uiso R . . . . .
H21 H 0.3043 0.5046 0.2615 0.0268 1.0000 Uiso R . . . . .
H31 H 0.5236 0.3822 0.4042 0.0268 1.0000 Uiso R . . . . .
H41 H 0.6297 0.2631 0.3101 0.0283 1.0000 Uiso R . . . . .
H51 H 0.6972 0.4589 0.2863 0.0304 1.0000 Uiso R . . . . .
H61 H 0.4926 0.5771 0.1361 0.0318 1.0000 Uiso R . . . . .
H62 H 0.6059 0.6480 0.1622 0.0317 1.0000 Uiso R . . . . .
H81 H 0.4384 0.8476 0.2902 0.0640 1.0000 Uiso R . . . . .
H91 H 0.2768 1.0327 0.2211 0.0823 1.0000 Uiso R . . . . .
H101 H 0.0973 1.0268 0.1151 0.0712 1.0000 Uiso R . . . . .
H111 H 0.1006 0.8448 0.0750 0.0613 1.0000 Uiso R . . . . .
H141 H 0.1196 0.6604 0.4894 0.0478 1.0000 Uiso R . . . . .
H151 H -0.1186 0.7285 0.4689 0.0608 1.0000 Uiso R . . . . .
H161 H -0.2362 0.6911 0.3468 0.0542 1.0000 Uiso R . . . . .
H171 H -0.1106 0.5914 0.2463 0.0511 1.0000 Uiso R . . . . .
H191 H 0.2332 0.3127 0.2946 0.0397 1.0000 Uiso R . . . . .
H201 H 0.1292 0.1360 0.3641 0.0431 1.0000 Uiso R . . . . .
H231 H 0.3956 0.0206 0.5953 0.0370 1.0000 Uiso R . . . . .
H241 H 0.5019 0.1959 0.5241 0.0333 1.0000 Uiso R . . . . .
H271 H 0.4503 0.2507 0.0380 0.0695 1.0000 Uiso R . . . . .
H281 H 0.5666 0.0800 -0.0108 0.0929 1.0000 Uiso R . . . . .
H291 H 0.7314 -0.0726 0.0952 0.1073 1.0000 Uiso R . . . . .
H301 H 0.7871 -0.0451 0.2458 0.0934 1.0000 Uiso R . . . . .
H321 H 0.6442 0.4851 0.0403 0.0370 1.0000 Uiso R . . . . .
H331 H 0.8101 0.4219 -0.0581 0.0387 1.0000 Uiso R . . . . .
H361 H 1.0756 0.2767 0.1754 0.0435 1.0000 Uiso R . . . . .
H371 H 0.9026 0.3327 0.2703 0.0400 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . O1 . H1 . 111.5 no
C7 . N1 . C11 . 117.81(13) yes
C13 . N2 . C17 . 116.25(12) yes
C26 . N4 . C30 . 116.41(17) yes
O1 . C1 . C2 . 112.20(9) yes
O1 . C1 . C6 . 106.94(9) yes
C2 . C1 . C6 . 109.49(9) yes
O1 . C1 . C7 . 108.90(9) yes
C2 . C1 . C7 . 108.80(9) yes
C6 . C1 . C7 . 110.51(9) yes
C1 . C2 . C3 . 111.54(8) yes
C1 . C2 . C12 . 108.19(9) yes
C3 . C2 . C12 . 109.36(9) yes
C1 . C2 . H21 . 109.2 no
C3 . C2 . H21 . 109.5 no
C12 . C2 . H21 . 109.1 no
C2 . C3 . C4 . 113.03(9) yes
C2 . C3 . C18 . 112.94(9) yes
C4 . C3 . C18 . 111.00(9) yes
C2 . C3 . H31 . 106.2 no
C4 . C3 . H31 . 106.2 no
C18 . C3 . H31 . 106.9 no
C3 . C4 . C5 . 109.20(9) yes
C3 . C4 . C25 . 114.85(9) yes
C5 . C4 . C25 . 109.88(9) yes
C3 . C4 . H41 . 109.3 no
C5 . C4 . H41 . 107.8 no
C25 . C4 . H41 . 105.5 no
C4 . C5 . C6 . 111.42(9) yes
C4 . C5 . C31 . 111.24(9) yes
C6 . C5 . C31 . 114.83(9) yes
C4 . C5 . H51 . 106.2 no
C6 . C5 . H51 . 106.8 no
C31 . C5 . H51 . 105.7 no
C1 . C6 . C5 . 110.65(9) yes
C1 . C6 . H61 . 110.1 no
C5 . C6 . H61 . 111.2 no
C1 . C6 . H62 . 107.8 no
C5 . C6 . H62 . 109.3 no
H61 . C6 . H62 . 107.7 no
C1 . C7 . N1 . 115.85(10) yes
C1 . C7 . C8 . 121.61(12) yes
N1 . C7 . C8 . 122.54(13) yes
C7 . C8 . C9 . 118.23(17) yes
C7 . C8 . H81 . 120.6 no
C9 . C8 . H81 . 121.2 no
C8 . C9 . C10 . 119.44(17) yes
C8 . C9 . H91 . 118.5 no
C10 . C9 . H91 . 122.1 no
C9 . C10 . C11 . 118.16(15) yes
C9 . C10 . H101 . 123.0 no
C11 . C10 . H101 . 118.8 no
C10 . C11 . N1 . 123.65(17) yes
C10 . C11 . H111 . 118.4 no
N1 . C11 . H111 . 118.0 no
C2 . C12 . O2 . 120.52(10) yes
C2 . C12 . C13 . 119.79(10) yes
O2 . C12 . C13 . 119.65(10) yes
C12 . C13 . N2 . 116.94(10) yes
C12 . C13 . C14 . 118.76(11) yes
N2 . C13 . C14 . 124.30(11) yes
C13 . C14 . C15 . 117.77(14) yes
C13 . C14 . H141 . 120.7 no
C15 . C14 . H141 . 121.5 no
C14 . C15 . C16 . 119.10(14) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 121.2 no
C15 . C16 . C17 . 118.98(13) yes
C15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 120.6 no
C16 . C17 . N2 . 123.59(14) yes
C16 . C17 . H171 . 119.3 no
N2 . C17 . H171 . 117.1 no
C3 . C18 . C19 . 122.46(10) yes
C3 . C18 . C24 . 119.18(10) yes
C19 . C18 . C24 . 118.33(11) yes
C18 . C19 . C20 . 120.73(11) yes
C18 . C19 . H191 . 119.1 no
C20 . C19 . H191 . 120.1 no
C19 . C20 . C21 . 119.88(12) yes
C19 . C20 . H201 . 119.7 no
C21 . C20 . H201 . 120.4 no
C20 . C21 . C22 . 119.75(12) yes
C20 . C21 . C23 . 120.15(11) yes
C22 . C21 . C23 . 120.10(12) yes
C21 . C22 . N3 . 178.36(17) yes
C21 . C23 . C24 . 119.56(11) yes
C21 . C23 . H231 . 120.3 no
C24 . C23 . H231 . 120.1 no
C18 . C24 . C23 . 121.24(11) yes
C18 . C24 . H241 . 119.8 no
C23 . C24 . H241 . 119.0 no
C4 . C25 . O3 . 122.70(11) yes
C4 . C25 . C26 . 118.16(11) yes
O3 . C25 . C26 . 119.06(12) yes
C25 . C26 . N4 . 117.40(12) yes
C25 . C26 . C27 . 118.66(14) yes
N4 . C26 . C27 . 123.88(14) yes
C26 . C27 . C28 . 118.01(19) yes
C26 . C27 . H271 . 122.3 no
C28 . C27 . H271 . 119.7 no
C27 . C28 . C29 . 118.75(19) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 120.9 no
C28 . C29 . C30 . 119.37(18) yes
C28 . C29 . H291 . 117.9 no
C30 . C29 . H291 . 122.7 no
C29 . C30 . N4 . 123.5(2) yes
C29 . C30 . H301 . 121.6 no
N4 . C30 . H301 . 114.8 no
C5 . C31 . C32 . 123.14(10) yes
C5 . C31 . C37 . 118.39(10) yes
C32 . C31 . C37 . 118.46(11) yes
C31 . C32 . C33 . 121.32(11) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 119.1 no
C32 . C33 . C34 . 119.14(11) yes
C32 . C33 . H331 . 120.4 no
C34 . C33 . H331 . 120.5 no
C33 . C34 . C35 . 120.87(12) yes
C33 . C34 . C36 . 120.35(11) yes
C35 . C34 . C36 . 118.78(12) yes
C34 . C35 . N5 . 177.64(15) yes
C34 . C36 . C37 . 119.78(12) yes
C34 . C36 . H361 . 121.1 no
C37 . C36 . H361 . 119.1 no
C31 . C37 . C36 . 120.94(12) yes
C31 . C37 . H371 . 119.0 no
C36 . C37 . H371 . 120.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C1 . 1.4222(14) yes
O1 . H1 . 0.814 no
O2 . C12 . 1.2180(14) yes
O3 . C25 . 1.2130(15) yes
N1 . C7 . 1.3286(17) yes
N1 . C11 . 1.3391(18) yes
N2 . C13 . 1.3360(16) yes
N2 . C17 . 1.3389(16) yes
N3 . C22 . 1.1396(19) yes
N4 . C26 . 1.329(2) yes
N4 . C30 . 1.340(2) yes
N5 . C35 . 1.1388(17) yes
C1 . C2 . 1.5570(15) yes
C1 . C6 . 1.5374(16) yes
C1 . C7 . 1.5266(16) yes
C2 . C3 . 1.5383(15) yes
C2 . C12 . 1.5202(15) yes
C2 . H21 . 1.004 no
C3 . C4 . 1.5484(15) yes
C3 . C18 . 1.5142(15) yes
C3 . H31 . 0.988 no
C4 . C5 . 1.5585(16) yes
C4 . C25 . 1.5194(16) yes
C4 . H41 . 0.982 no
C5 . C6 . 1.5306(16) yes
C5 . C31 . 1.5168(15) yes
C5 . H51 . 0.969 no
C6 . H61 . 0.965 no
C6 . H62 . 1.000 no
C7 . C8 . 1.3886(19) yes
C8 . C9 . 1.387(2) yes
C8 . H81 . 0.954 no
C9 . C10 . 1.372(3) yes
C9 . H91 . 0.944 no
C10 . C11 . 1.371(3) yes
C10 . H101 . 0.948 no
C11 . H111 . 0.967 no
C12 . C13 . 1.4923(15) yes
C13 . C14 . 1.3840(17) yes
C14 . C15 . 1.385(2) yes
C14 . H141 . 0.921 no
C15 . C16 . 1.366(2) yes
C15 . H151 . 0.926 no
C16 . C17 . 1.381(2) yes
C16 . H161 . 0.943 no
C17 . H171 . 0.947 no
C18 . C19 . 1.3996(16) yes
C18 . C24 . 1.3946(15) yes
C19 . C20 . 1.3846(18) yes
C19 . H191 . 0.945 no
C20 . C21 . 1.3916(18) yes
C20 . H201 . 0.921 no
C21 . C22 . 1.4435(18) yes
C21 . C23 . 1.3873(19) yes
C23 . C24 . 1.3854(17) yes
C23 . H231 . 0.956 no
C24 . H241 . 0.940 no
C25 . C26 . 1.5019(17) yes
C26 . C27 . 1.394(2) yes
C27 . C28 . 1.378(3) yes
C27 . H271 . 0.962 no
C28 . C29 . 1.366(4) yes
C28 . H281 . 0.989 no
C29 . C30 . 1.374(3) yes
C29 . H291 . 0.965 no
C30 . H301 . 0.959 no
C31 . C32 . 1.3907(16) yes
C31 . C37 . 1.3944(16) yes
C32 . C33 . 1.3898(17) yes
C32 . H321 . 0.912 no
C33 . C34 . 1.3906(18) yes
C33 . H331 . 0.952 no
C34 . C35 . 1.4449(17) yes
C34 . C36 . 1.3883(18) yes
C36 . C37 . 1.3834(17) yes
C36 . H361 . 0.932 no
C37 . H371 . 0.918 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
O1 . H1 . O2 . 140 0.81 2.15 2.820(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 25940831
