#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/15/7051561.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_7051561
loop_
_publ_author_name
'Arnal-Herault, Carole'
'Barboiu, Mihail'
'Petit, Eddy'
'Michau, Mathieu'
'van der Lee, Arie'
_publ_section_title
;
 Cation--π interaction: a case for macrocycle--cation π-interaction
 by its ureidoarene counteranion
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1535
_journal_paper_doi               10.1039/b509240j
_journal_volume                  29
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H24 I K O6, C15 H12 N3 O'
_chemical_formula_sum            'C27 H37 I K N3 O7'
_chemical_formula_weight         681.61
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-04-12
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7154(9)
_cell_length_b                   10.7550(10)
_cell_length_c                   32.742(3)
_cell_measurement_reflns_used    5348
_cell_measurement_temperature    173
_cell_measurement_theta_max      18
_cell_measurement_theta_min      2
_cell_volume                     3069.0(5)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_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    'SIR2002 (Burla et al, 2003)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.134
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            59415
_diffrn_reflns_theta_full        30.743
_diffrn_reflns_theta_max         32.361
_diffrn_reflns_theta_min         2.991
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '30 frames'
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.5762
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.83
_refine_ls_abs_structure_details 'Flack, 5841 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.12(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000826
_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:
-101. 175. -171. 89.9 -48.4
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0387
_refine_ls_wR_factor_gt          0.0299
_refine_ls_wR_factor_ref         0.0299
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                4266
_reflns_number_total             10107
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          3.158(3)
_oxford_structure_analysis_title vdlee51
_cod_data_source_file            b509240j.txt
_cod_data_source_block           CRYSTALS_cif_
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 21 21 21 '
_cod_original_formula_sum        'C27 H37 I1 K1 N3 O7'
_cod_database_code               7051561
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
K1 K -0.03365(11) 0.74492(9) 0.12878(3) 0.0332 1.0000 Uani . . . . . .
I2 I 0.29299(4) 0.63867(3) 0.086423(9) 0.0465 1.0000 Uani . . . . . .
O3 O 0.0479(4) 0.6152(3) 0.19799(10) 0.0438 1.0000 Uani . . . . . .
C4 C -0.0397(8) 0.5094(5) 0.2102(2) 0.0559 1.0000 Uani . . . . . .
C5 C -0.0665(7) 0.4316(5) 0.1730(2) 0.0622 1.0000 Uani . . . . . .
O6 O -0.1573(4) 0.5008(3) 0.14448(12) 0.0496 1.0000 Uani . . . . . .
C7 C -0.1760(7) 0.4357(6) 0.1066(2) 0.0699 1.0000 Uani . . . . . .
C8 C -0.2701(7) 0.5113(6) 0.0786(2) 0.0766 1.0000 Uani . . . . . .
O9 O -0.1914(4) 0.6235(4) 0.06913(11) 0.0564 1.0000 Uani . . . . . .
C10 C -0.2700(8) 0.6967(7) 0.03944(17) 0.0696 1.0000 Uani . . . . . .
C11 C -0.1792(8) 0.8091(6) 0.03028(17) 0.0677 1.0000 Uani . . . . . .
O12 O -0.1698(4) 0.8831(4) 0.06606(9) 0.0545 1.0000 Uani . . . . . .
C13 C -0.0977(8) 0.9988(6) 0.05807(19) 0.0666 1.0000 Uani . . . . . .
C14 C -0.0820(8) 1.0675(5) 0.09717(18) 0.0590 1.0000 Uani . . . . . .
O15 O 0.0222(4) 0.9999(3) 0.12191(11) 0.0438 1.0000 Uani . . . . . .
C16 C 0.0582(7) 1.0606(5) 0.15925(18) 0.0515 1.0000 Uani . . . . . .
C17 C 0.1695(6) 0.9822(5) 0.18199(17) 0.0469 1.0000 Uani . . . . . .
O18 O 0.0917(3) 0.8747(3) 0.19601(9) 0.0378 1.0000 Uani . . . . . .
C19 C 0.1897(6) 0.7918(5) 0.21692(14) 0.0435 1.0000 Uani . . . . . .
C20 C 0.0968(6) 0.6870(5) 0.23225(15) 0.0465 1.0000 Uani . . . . . .
C21 C 0.4733(7) 0.2586(6) 0.03147(15) 0.0482 1.0000 Uani . . . . . .
C22 C 0.5176(7) 0.1808(6) 0.00074(18) 0.0575 1.0000 Uani . . . . . .
C23 C 0.5033(8) 0.0525(6) 0.00596(17) 0.0595 1.0000 Uani . . . . . .
C24 C 0.4379(9) 0.0097(6) 0.04135(18) 0.0606 1.0000 Uani . . . . . .
C25 C 0.3936(7) 0.0866(5) 0.07206(16) 0.0484 1.0000 Uani . . . . . .
C26 C 0.4088(6) 0.2147(5) 0.06717(14) 0.0399 1.0000 Uani . . . . . .
N27 N 0.3625(5) 0.3018(4) 0.09711(11) 0.0443 1.0000 Uani . . . . . .
C28 C 0.3840(6) 0.2870(4) 0.13854(13) 0.0360 1.0000 Uani . . . . . .
O29 O 0.4280(4) 0.1921(3) 0.15473(10) 0.0447 1.0000 Uani . . . . . .
N30 N 0.3436(5) 0.3928(3) 0.15963(10) 0.0386 1.0000 Uani . . . . . .
C31 C 0.3699(5) 0.4104(4) 0.20210(13) 0.0318 1.0000 Uani . . . . . .
C32 C 0.4353(6) 0.5239(5) 0.21348(15) 0.0380 1.0000 Uani . . . . . .
C33 C 0.4554(5) 0.5530(4) 0.25448(14) 0.0360 1.0000 Uani . . . . . .
C34 C 0.4117(5) 0.4646(4) 0.28344(14) 0.0309 1.0000 Uani . . . . . .
C35 C 0.3481(4) 0.3508(4) 0.27218(11) 0.0281 1.0000 Uani . . . . . .
C36 C 0.3236(5) 0.3246(4) 0.23048(13) 0.0328 1.0000 Uani . . . . . .
C37 C 0.3251(5) 0.2833(4) 0.30955(13) 0.0360 1.0000 Uani . . . . . .
C38 C 0.3721(5) 0.3579(5) 0.34062(13) 0.0390 1.0000 Uani . . . . . .
N39 N 0.4231(5) 0.4693(4) 0.32508(12) 0.0377 1.0000 Uani . . . . . .
H40 H 0.4193 -0.0814 0.0446 0.0669 1.0000 Uiso R . . . . .
H42 H 0.4679 0.5840 0.1919 0.0442 1.0000 Uiso R . . . . .
H43 H 0.2694 0.7594 0.1977 0.0572 1.0000 Uiso R . . . . .
H44 H 0.2409 0.8360 0.2401 0.0572 1.0000 Uiso R . . . . .
H45 H 0.1021 1.1449 0.1539 0.0592 1.0000 Uiso R . . . . .
H46 H -0.0367 1.0688 0.1762 0.0592 1.0000 Uiso R . . . . .
H47 H 0.3674 0.3370 0.3704 0.0475 1.0000 Uiso R . . . . .
H48 H 0.2736 0.2452 0.2218 0.0380 1.0000 Uiso R . . . . .
H49 H 0.4872 0.3503 0.0281 0.0564 1.0000 Uiso R . . . . .
H50 H 0.5415 -0.0066 -0.0153 0.0693 1.0000 Uiso R . . . . .
H51 H -0.0429 1.1536 0.0924 0.0669 1.0000 Uiso R . . . . .
H52 H -0.1848 1.0716 0.1107 0.0669 1.0000 Uiso R . . . . .
H53 H 0.0059 0.7199 0.2474 0.0544 1.0000 Uiso R . . . . .
H54 H 0.1592 0.6332 0.2508 0.0544 1.0000 Uiso R . . . . .
H55 H -0.1408 0.5363 0.2217 0.0701 1.0000 Uiso R . . . . .
H56 H 0.0180 0.4612 0.2313 0.0701 1.0000 Uiso R . . . . .
H57 H -0.2278 0.3544 0.1120 0.0872 1.0000 Uiso R . . . . .
H58 H -0.0738 0.4206 0.0936 0.0872 1.0000 Uiso R . . . . .
H59 H 0.4998 0.6346 0.2631 0.0446 1.0000 Uiso R . . . . .
H60 H -0.2304 0.8575 0.0080 0.0830 1.0000 Uiso R . . . . .
H61 H -0.0743 0.7835 0.0211 0.0830 1.0000 Uiso R . . . . .
H62 H 0.5600 0.2144 -0.0254 0.0659 1.0000 Uiso R . . . . .
H63 H -0.2930 0.4644 0.0529 0.0939 1.0000 Uiso R . . . . .
H64 H -0.3685 0.5323 0.0928 0.0939 1.0000 Uiso R . . . . .
H65 H -0.2859 0.6464 0.0141 0.0869 1.0000 Uiso R . . . . .
H66 H -0.3718 0.7224 0.0507 0.0869 1.0000 Uiso R . . . . .
H67 H -0.1588 1.0480 0.0379 0.0776 1.0000 Uiso R . . . . .
H68 H 0.0074 0.9834 0.0469 0.0776 1.0000 Uiso R . . . . .
H69 H 0.0345 0.4106 0.1602 0.0713 1.0000 Uiso R . . . . .
H70 H -0.1213 0.3533 0.1806 0.0713 1.0000 Uiso R . . . . .
H71 H 0.2523 0.9566 0.1626 0.0553 1.0000 Uiso R . . . . .
H72 H 0.2158 1.0290 0.2053 0.0553 1.0000 Uiso R . . . . .
H73 H 0.3530 0.0520 0.0983 0.0554 1.0000 Uiso R . . . . .
H74 H 0.3429 0.3802 0.0835 0.0500 1.0000 Uiso R . . . . .
H76 H 0.3306 0.4608 0.1405 0.0500 1.0000 Uiso R . . . . .
H77 H 0.2824 0.1969 0.3125 0.0633 1.0000 Uiso R . . . . .
H391 H 0.4589 0.5357 0.3400 0.0456 1.0000 Uiso . . . . . .
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'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 '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
C4 . O3 . C20 . 111.7(4) yes
O3 . C4 . C5 . 107.5(5) yes
O3 . C4 . H55 . 110.3 no
C5 . C4 . H55 . 109.2 no
O3 . C4 . H56 . 109.8 no
C5 . C4 . H56 . 110.6 no
H55 . C4 . H56 . 109.5 no
C4 . C5 . O6 . 109.1(4) yes
C4 . C5 . H69 . 109.2 no
O6 . C5 . H69 . 109.3 no
C4 . C5 . H70 . 110.0 no
O6 . C5 . H70 . 109.7 no
H69 . C5 . H70 . 109.5 no
C5 . O6 . C7 . 111.9(4) yes
O6 . C7 . C8 . 109.4(5) yes
O6 . C7 . H57 . 109.1 no
C8 . C7 . H57 . 109.9 no
O6 . C7 . H58 . 110.3 no
C8 . C7 . H58 . 108.7 no
H57 . C7 . H58 . 109.5 no
C7 . C8 . O9 . 109.5(5) yes
C7 . C8 . H63 . 110.8 no
O9 . C8 . H63 . 109.9 no
C7 . C8 . H64 . 108.2 no
O9 . C8 . H64 . 108.8 no
H63 . C8 . H64 . 109.5 no
C8 . O9 . C10 . 112.7(5) yes
O9 . C10 . C11 . 109.5(5) yes
O9 . C10 . H65 . 109.5 no
C11 . C10 . H65 . 110.4 no
O9 . C10 . H66 . 109.0 no
C11 . C10 . H66 . 109.0 no
H65 . C10 . H66 . 109.4 no
C10 . C11 . O12 . 108.8(5) yes
C10 . C11 . H60 . 109.6 no
O12 . C11 . H60 . 109.5 no
C10 . C11 . H61 . 109.0 no
O12 . C11 . H61 . 110.4 no
H60 . C11 . H61 . 109.5 no
C11 . O12 . C13 . 111.5(4) yes
O12 . C13 . C14 . 108.6(5) yes
O12 . C13 . H67 . 110.5 no
C14 . C13 . H67 . 110.9 no
O12 . C13 . H68 . 109.1 no
C14 . C13 . H68 . 108.3 no
H67 . C13 . H68 . 109.5 no
C13 . C14 . O15 . 107.3(5) yes
C13 . C14 . H51 . 111.0 no
O15 . C14 . H51 . 110.2 no
C13 . C14 . H52 . 108.7 no
O15 . C14 . H52 . 110.1 no
H51 . C14 . H52 . 109.5 no
C14 . O15 . C16 . 113.4(4) yes
O15 . C16 . C17 . 108.4(4) yes
O15 . C16 . H45 . 110.4 no
C17 . C16 . H45 . 110.7 no
O15 . C16 . H46 . 109.7 no
C17 . C16 . H46 . 108.1 no
H45 . C16 . H46 . 109.5 no
C16 . C17 . O18 . 108.3(4) yes
C16 . C17 . H71 . 108.0 no
O18 . C17 . H71 . 109.0 no
C16 . C17 . H72 . 111.2 no
O18 . C17 . H72 . 110.8 no
H71 . C17 . H72 . 109.4 no
C17 . O18 . C19 . 112.6(4) yes
O18 . C19 . C20 . 108.4(4) yes
O18 . C19 . H43 . 109.5 no
C20 . C19 . H43 . 109.3 no
O18 . C19 . H44 . 109.7 no
C20 . C19 . H44 . 110.5 no
H43 . C19 . H44 . 109.4 no
C19 . C20 . O3 . 108.0(4) yes
C19 . C20 . H53 . 109.5 no
O3 . C20 . H53 . 110.2 no
C19 . C20 . H54 . 110.5 no
O3 . C20 . H54 . 109.1 no
H53 . C20 . H54 . 109.5 no
C22 . C21 . C26 . 122.0(5) yes
C22 . C21 . H49 . 119.3 no
C26 . C21 . H49 . 118.7 no
C21 . C22 . C23 . 119.4(6) yes
C21 . C22 . H62 . 121.0 no
C23 . C22 . H62 . 119.6 no
C22 . C23 . C24 . 118.2(6) yes
C22 . C23 . H50 . 120.9 no
C24 . C23 . H50 . 120.9 no
C23 . C24 . C25 . 122.7(6) yes
C23 . C24 . H40 . 119.0 no
C25 . C24 . H40 . 118.2 no
C24 . C25 . C26 . 119.3(5) yes
C24 . C25 . H73 . 120.7 no
C26 . C25 . H73 . 120.0 no
C25 . C26 . C21 . 118.3(5) yes
C25 . C26 . N27 . 123.2(5) yes
C21 . C26 . N27 . 118.5(5) yes
C26 . N27 . C28 . 124.5(4) yes
C26 . N27 . H74 . 107.9 no
C28 . N27 . H74 . 125.2 no
N27 . C28 . O29 . 124.8(4) yes
N27 . C28 . N30 . 111.3(4) yes
O29 . C28 . N30 . 123.9(4) yes
C28 . N30 . C31 . 123.9(4) yes
C28 . N30 . H76 . 109.3 no
C31 . N30 . H76 . 123.4 no
N30 . C31 . C32 . 116.3(4) yes
N30 . C31 . C36 . 121.8(4) yes
C32 . C31 . C36 . 121.8(4) yes
C31 . C32 . C33 . 120.4(4) yes
C31 . C32 . H42 . 119.5 no
C33 . C32 . H42 . 120.2 no
C32 . C33 . C34 . 118.0(4) yes
C32 . C33 . H59 . 121.3 no
C34 . C33 . H59 . 120.7 no
C33 . C34 . C35 . 121.8(4) yes
C33 . C34 . N39 . 129.2(4) yes
C35 . C34 . N39 . 108.9(4) yes
C34 . C35 . C36 . 119.5(4) yes
C34 . C35 . C37 . 105.9(4) yes
C36 . C35 . C37 . 134.6(4) yes
C35 . C36 . C31 . 118.5(4) yes
C35 . C36 . H48 . 120.7 no
C31 . C36 . H48 . 120.7 no
C35 . C37 . C38 . 107.3(4) yes
C35 . C37 . H77 . 126.9 no
C38 . C37 . H77 . 125.8 no
C37 . C38 . N39 . 109.6(4) yes
C37 . C38 . H47 . 125.7 no
N39 . C38 . H47 . 124.7 no
C38 . N39 . C34 . 108.3(4) yes
C38 . N39 . H391 . 126.1 no
C34 . N39 . H391 . 125.7 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
K1 . I2 . 3.3665(10) yes
O3 . C4 . 1.427(6) yes
O3 . C20 . 1.427(6) yes
C4 . C5 . 1.497(9) yes
C4 . H55 . 1.000 no
C4 . H56 . 1.000 no
C5 . O6 . 1.432(7) yes
C5 . H69 . 1.001 no
C5 . H70 . 1.000 no
O6 . C7 . 1.433(7) yes
C7 . C8 . 1.475(9) yes
C7 . H57 . 1.000 no
C7 . H58 . 1.001 no
C8 . O9 . 1.422(8) yes
C8 . H63 . 1.000 no
C8 . H64 . 1.001 no
O9 . C10 . 1.426(7) yes
C10 . C11 . 1.475(9) yes
C10 . H65 . 1.000 no
C10 . H66 . 1.000 no
C11 . O12 . 1.419(7) yes
C11 . H60 . 1.000 no
C11 . H61 . 1.001 no
O12 . C13 . 1.418(7) yes
C13 . C14 . 1.484(9) yes
C13 . H67 . 1.000 no
C13 . H68 . 1.001 no
C14 . O15 . 1.417(6) yes
C14 . H51 . 1.000 no
C14 . H52 . 1.001 no
O15 . C16 . 1.421(6) yes
C16 . C17 . 1.485(8) yes
C16 . H45 . 1.000 no
C16 . H46 . 1.001 no
C17 . O18 . 1.417(6) yes
C17 . H71 . 1.000 no
C17 . H72 . 1.000 no
O18 . C19 . 1.411(6) yes
C19 . C20 . 1.476(7) yes
C19 . H43 . 1.000 no
C19 . H44 . 1.000 no
C20 . H53 . 1.000 no
C20 . H54 . 1.000 no
C21 . C22 . 1.364(8) yes
C21 . C26 . 1.380(7) yes
C21 . H49 . 1.000 no
C22 . C23 . 1.396(9) yes
C22 . H62 . 1.000 no
C23 . C24 . 1.371(9) yes
C23 . H50 . 1.000 no
C24 . C25 . 1.357(8) yes
C24 . H40 . 1.000 no
C25 . C26 . 1.394(7) yes
C25 . H73 . 1.000 no
C26 . N27 . 1.414(6) yes
N27 . C28 . 1.379(6) yes
N27 . H74 . 0.969 no
C28 . O29 . 1.212(5) yes
C28 . N30 . 1.378(6) yes
N30 . C31 . 1.422(5) yes
N30 . H76 . 0.968 no
C31 . C32 . 1.398(7) yes
C31 . C36 . 1.370(6) yes
C32 . C33 . 1.389(7) yes
C32 . H42 . 1.000 no
C33 . C34 . 1.395(6) yes
C33 . H59 . 1.000 no
C34 . C35 . 1.393(6) yes
C34 . N39 . 1.368(6) yes
C35 . C36 . 1.410(6) yes
C35 . C37 . 1.437(6) yes
C36 . H48 . 1.000 no
C37 . C38 . 1.359(6) yes
C37 . H77 . 1.005 no
C38 . N39 . 1.375(7) yes
C38 . H47 . 1.000 no
N39 . H391 . 0.921 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
N39 . H391 . O29 3_655 152.1 0.921 1.957 2.805 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141803
