#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/15/7051562.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_7051562
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 H26 I K O7, C13 H12 N2 O2'
_chemical_formula_sum            'C25 H38 I K N2 O9'
_chemical_formula_weight         676.59
_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             05-04-08
_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                   8.2770(11)
_cell_length_b                   10.5760(13)
_cell_length_c                   34.165(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2990.7(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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      120
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.50915
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            38820
_diffrn_reflns_theta_full        20.242
_diffrn_reflns_theta_max         20.655
_diffrn_reflns_theta_min         0.854
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            transparant
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       parallellopid
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.67
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.028(13)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0811
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.000749
_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:
0.849 1.26 0.945 0.432 0.186
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0224
_refine_ls_wR_factor_gt          0.0219
_refine_ls_wR_factor_ref         0.0219
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              47
_reflns_limit_l_min              0
_reflns_number_gt                7772
_reflns_number_total             8163
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.16469(11)
_oxford_structure_analysis_title 'mdbm14 in p212121'
_cod_data_source_file            b509240j.txt
_cod_data_source_block           CRYSTALS_cif_3
_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        'C25 H38 I1 K1 N2 O9'
_cod_database_code               7051562
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
I1 I 0.719741(11) 0.354296(9) 0.084975(2) 0.0212 1.0000 Uani . . . . . .
K2 K 1.07920(4) 0.27065(3) 0.128263(8) 0.0186 1.0000 Uani . . . . . .
O3 O 0.92804(13) 0.14079(12) 0.19437(3) 0.0235 1.0000 Uani . . . . . .
C4 C 0.8415(2) 0.03196(16) 0.18197(5) 0.0293 1.0000 Uani . . . . . .
C5 C 0.9503(2) -0.04754(15) 0.15711(6) 0.0296 1.0000 Uani . . . . . .
O6 O 0.97785(16) 0.01877(11) 0.12177(4) 0.0273 1.0000 Uani . . . . . .
C7 C 1.0669(3) -0.05219(19) 0.09392(6) 0.0416 1.0000 Uani . . . . . .
C8 C 1.0670(3) 0.0210(2) 0.05625(6) 0.0468 1.0000 Uani . . . . . .
O9 O 1.15395(16) 0.13475(15) 0.06195(3) 0.0331 1.0000 Uani . . . . . .
C10 C 1.1513(3) 0.2130(3) 0.02797(5) 0.0446 1.0000 Uani . . . . . .
C11 C 1.2546(2) 0.3266(2) 0.03485(5) 0.0425 1.0000 Uani . . . . . .
O12 O 1.18054(15) 0.40368(14) 0.06402(4) 0.0340 1.0000 Uani . . . . . .
C13 C 1.2701(2) 0.5154(2) 0.07165(7) 0.0442 1.0000 Uani . . . . . .
C14 C 1.1823(2) 0.59253(18) 0.10178(9) 0.0456 1.0000 Uani . . . . . .
O15 O 1.17937(15) 0.52520(12) 0.13799(5) 0.0354 1.0000 Uani . . . . . .
C16 C 1.0982(2) 0.59308(18) 0.16789(8) 0.0447 1.0000 Uani . . . . . .
C17 C 1.0808(2) 0.5117(2) 0.20287(7) 0.0403 1.0000 Uani . . . . . .
O18 O 0.98167(14) 0.40703(12) 0.19320(3) 0.0270 1.0000 Uani . . . . . .
C19 C 0.9274(2) 0.33913(18) 0.22668(4) 0.0290 1.0000 Uani . . . . . .
C20 C 0.82556(19) 0.23037(17) 0.21326(5) 0.0266 1.0000 Uani . . . . . .
O21 O 0.60108(14) 0.49654(10) 0.32142(3) 0.0230 1.0000 Uani . . . . . .
C22 C 0.60216(16) 0.51748(13) 0.28182(4) 0.0174 1.0000 Uani . . . . . .
C23 C 0.52748(16) 0.43573(14) 0.25545(4) 0.0190 1.0000 Uani . . . . . .
C24 C 0.53490(16) 0.46032(13) 0.21540(4) 0.0184 1.0000 Uani . . . . . .
C25 C 0.61941(16) 0.56538(13) 0.20162(4) 0.0167 1.0000 Uani . . . . . .
C26 C 0.69352(15) 0.64647(14) 0.22826(4) 0.0176 1.0000 Uani . . . . . .
C27 C 0.68431(16) 0.62387(12) 0.26817(4) 0.0177 1.0000 Uani . . . . . .
N28 N 0.63579(16) 0.58307(11) 0.16065(3) 0.0211 1.0000 Uani . . . . . .
C29 C 0.61135(18) 0.69483(14) 0.14184(4) 0.0192 1.0000 Uani . . . . . .
O30 O 0.56942(17) 0.79230(11) 0.15907(3) 0.0285 1.0000 Uani . . . . . .
N31 N 0.64366(18) 0.68880(12) 0.10271(4) 0.0233 1.0000 Uani . . . . . .
C32 C 0.59535(19) 0.77746(14) 0.07391(4) 0.0211 1.0000 Uani . . . . . .
C33 C 0.5655(2) 0.73035(16) 0.03647(5) 0.0299 1.0000 Uani . . . . . .
C34 C 0.5166(3) 0.81083(19) 0.00677(5) 0.0363 1.0000 Uani . . . . . .
C35 C 0.4975(3) 0.93934(19) 0.01375(5) 0.0352 1.0000 Uani . . . . . .
C36 C 0.5303(3) 0.98648(18) 0.05050(6) 0.0348 1.0000 Uani . . . . . .
C37 C 0.5805(2) 0.90710(15) 0.08079(5) 0.0302 1.0000 Uani . . . . . .
O38 O 0.39793(15) 0.24064(12) 0.14449(3) 0.0278 1.0000 Uani . . . . . .
H39 H 0.8027 -0.0173 0.2049 0.0332 1.0000 Uiso R . . . . .
H40 H 0.7468 0.0586 0.1655 0.0332 1.0000 Uiso R . . . . .
H41 H 0.7700 0.1884 0.2362 0.0282 1.0000 Uiso R . . . . .
H42 H 0.7405 0.2598 0.1944 0.0282 1.0000 Uiso R . . . . .
H43 H 0.8618 0.3957 0.2441 0.0331 1.0000 Uiso R . . . . .
H44 H 1.0222 0.3060 0.2419 0.0331 1.0000 Uiso R . . . . .
H45 H 1.1918 0.4809 0.2111 0.0461 1.0000 Uiso R . . . . .
H46 H 1.0331 0.5613 0.2247 0.0461 1.0000 Uiso R . . . . .
H47 H 0.9878 0.6163 0.1585 0.0476 1.0000 Uiso R . . . . .
H48 H 1.1604 0.6699 0.1747 0.0476 1.0000 Uiso R . . . . .
H49 H 1.0662 0.6030 0.0919 0.0491 1.0000 Uiso R . . . . .
H50 H 1.2311 0.6768 0.1047 0.0491 1.0000 Uiso R . . . . .
H51 H 1.2903 0.5648 0.0473 0.0503 1.0000 Uiso R . . . . .
H52 H 1.3814 0.4910 0.0830 0.0503 1.0000 Uiso R . . . . .
H53 H 1.2648 0.3743 0.0097 0.0481 1.0000 Uiso R . . . . .
H54 H 1.3640 0.2986 0.0438 0.0481 1.0000 Uiso R . . . . .
H55 H 1.1963 0.1630 0.0051 0.0489 1.0000 Uiso R . . . . .
H56 H 1.0389 0.2384 0.0220 0.0489 1.0000 Uiso R . . . . .
H57 H 0.9552 0.0399 0.0486 0.0645 1.0000 Uiso R . . . . .
H58 H 1.1224 -0.0297 0.0352 0.0645 1.0000 Uiso R . . . . .
H59 H 1.1830 -0.0669 0.1036 0.0494 1.0000 Uiso R . . . . .
H60 H 1.0183 -0.1391 0.0898 0.0494 1.0000 Uiso R . . . . .
H61 H 1.0566 -0.0612 0.1715 0.0319 1.0000 Uiso R . . . . .
H62 H 0.9006 -0.1322 0.1522 0.0319 1.0000 Uiso R . . . . .
H63 H 0.5408 0.4225 0.3272 0.0500 1.0000 Uiso R . . . . .
H64 H 0.4689 0.3587 0.2654 0.0191 1.0000 Uiso R . . . . .
H65 H 0.4795 0.4027 0.1965 0.0196 1.0000 Uiso R . . . . .
H66 H 0.7547 0.7213 0.2179 0.0189 1.0000 Uiso R . . . . .
H67 H 0.7339 0.6834 0.2875 0.0201 1.0000 Uiso R . . . . .
H68 H 0.6636 0.5126 0.1481 0.0500 1.0000 Uiso R . . . . .
H69 H 0.6418 0.6043 0.0903 0.0500 1.0000 Uiso R . . . . .
H70 H 0.5785 0.6377 0.0308 0.0321 1.0000 Uiso R . . . . .
H71 H 0.4950 0.7760 -0.0201 0.0425 1.0000 Uiso R . . . . .
H72 H 0.4583 0.9966 -0.0081 0.0400 1.0000 Uiso R . . . . .
H73 H 0.5241 1.0793 0.0554 0.0407 1.0000 Uiso R . . . . .
H74 H 0.6046 0.9408 0.1075 0.0338 1.0000 Uiso R . . . . .
H75 H 0.3981 0.1671 0.1548 0.0335 1.0000 Uiso R . . . . .
H76 H 0.4748 0.2678 0.1302 0.0335 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 0.0010 0.0007 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 0.0028 0.0016 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 0.0046 0.0029 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 0.1276 0.1375 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 -1.0469 1.0166 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 . 111.91(12) yes
O3 . C4 . C5 . 108.71(13) yes
O3 . C4 . H39 . 110.6 no
C5 . C4 . H39 . 110.3 no
O3 . C4 . H40 . 109.4 no
C5 . C4 . H40 . 108.1 no
H39 . C4 . H40 . 109.6 no
C4 . C5 . O6 . 107.63(13) yes
C4 . C5 . H61 . 109.0 no
O6 . C5 . H61 . 110.0 no
C4 . C5 . H62 . 110.6 no
O6 . C5 . H62 . 111.5 no
H61 . C5 . H62 . 108.1 no
C5 . O6 . C7 . 113.20(14) yes
O6 . C7 . C8 . 107.60(17) yes
O6 . C7 . H59 . 110.5 no
C8 . C7 . H59 . 110.7 no
O6 . C7 . H60 . 111.5 no
C8 . C7 . H60 . 110.4 no
H59 . C7 . H60 . 106.2 no
C7 . C8 . O9 . 108.70(16) yes
C7 . C8 . H57 . 109.4 no
O9 . C8 . H57 . 110.0 no
C7 . C8 . H58 . 109.7 no
O9 . C8 . H58 . 108.6 no
H57 . C8 . H58 . 110.4 no
C8 . O9 . C10 . 111.94(16) yes
O9 . C10 . C11 . 109.28(15) yes
O9 . C10 . H55 . 108.6 no
C11 . C10 . H55 . 109.3 no
O9 . C10 . H56 . 109.9 no
C11 . C10 . H56 . 110.6 no
H55 . C10 . H56 . 109.1 no
C10 . C11 . O12 . 108.92(14) yes
C10 . C11 . H53 . 108.7 no
O12 . C11 . H53 . 110.4 no
C10 . C11 . H54 . 109.2 no
O12 . C11 . H54 . 110.2 no
H53 . C11 . H54 . 109.5 no
C11 . O12 . C13 . 112.33(15) yes
O12 . C13 . C14 . 108.99(16) yes
O12 . C13 . H51 . 111.7 no
C14 . C13 . H51 . 111.7 no
O12 . C13 . H52 . 109.1 no
C14 . C13 . H52 . 108.1 no
H51 . C13 . H52 . 107.2 no
C13 . C14 . O15 . 109.36(15) yes
C13 . C14 . H49 . 106.6 no
O15 . C14 . H49 . 108.9 no
C13 . C14 . H50 . 111.4 no
O15 . C14 . H50 . 111.7 no
H49 . C14 . H50 . 108.8 no
C14 . O15 . C16 . 112.33(16) yes
O15 . C16 . C17 . 109.48(15) yes
O15 . C16 . H47 . 109.1 no
C17 . C16 . H47 . 108.2 no
O15 . C16 . H48 . 109.7 no
C17 . C16 . H48 . 109.9 no
H47 . C16 . H48 . 110.4 no
C16 . C17 . O18 . 108.81(16) yes
C16 . C17 . H45 . 108.8 no
O18 . C17 . H45 . 109.8 no
C16 . C17 . H46 . 109.7 no
O18 . C17 . H46 . 111.0 no
H45 . C17 . H46 . 108.7 no
C17 . O18 . C19 . 112.92(14) yes
O18 . C19 . C20 . 108.61(12) yes
O18 . C19 . H43 . 110.2 no
C20 . C19 . H43 . 109.6 no
O18 . C19 . H44 . 110.2 no
C20 . C19 . H44 . 109.3 no
H43 . C19 . H44 . 108.9 no
C19 . C20 . O3 . 108.29(12) yes
C19 . C20 . H41 . 110.9 no
O3 . C20 . H41 . 109.3 no
C19 . C20 . H42 . 110.6 no
O3 . C20 . H42 . 109.4 no
H41 . C20 . H42 . 108.3 no
C22 . O21 . H63 . 110.1 no
O21 . C22 . C23 . 122.34(12) yes
O21 . C22 . C27 . 117.60(12) yes
C23 . C22 . C27 . 120.04(12) yes
C22 . C23 . C24 . 119.95(13) yes
C22 . C23 . H64 . 119.9 no
C24 . C23 . H64 . 120.2 no
C23 . C24 . C25 . 120.13(12) yes
C23 . C24 . H65 . 120.0 no
C25 . C24 . H65 . 119.8 no
C24 . C25 . C26 . 119.39(12) yes
C24 . C25 . N28 . 119.08(12) yes
C26 . C25 . N28 . 121.43(12) yes
C25 . C26 . C27 . 120.82(13) yes
C25 . C26 . H66 . 118.5 no
C27 . C26 . H66 . 120.7 no
C22 . C27 . C26 . 119.65(12) yes
C22 . C27 . H67 . 119.1 no
C26 . C27 . H67 . 121.2 no
C25 . N28 . C29 . 124.50(12) yes
C25 . N28 . H68 . 112.9 no
C29 . N28 . H68 . 122.6 no
N28 . C29 . O30 . 122.75(13) yes
N28 . C29 . N31 . 113.14(12) yes
O30 . C29 . N31 . 124.07(14) yes
C29 . N31 . C32 . 126.43(13) yes
C29 . N31 . H69 . 117.3 no
C32 . N31 . H69 . 107.2 no
N31 . C32 . C33 . 116.77(14) yes
N31 . C32 . C37 . 123.91(13) yes
C33 . C32 . C37 . 119.30(15) yes
C32 . C33 . C34 . 120.27(16) yes
C32 . C33 . H70 . 120.4 no
C34 . C33 . H70 . 119.3 no
C33 . C34 . C35 . 120.60(17) yes
C33 . C34 . H71 . 119.7 no
C35 . C34 . H71 . 119.7 no
C34 . C35 . C36 . 119.20(17) yes
C34 . C35 . H72 . 119.7 no
C36 . C35 . H72 . 121.1 no
C35 . C36 . C37 . 121.11(17) yes
C35 . C36 . H73 . 120.0 no
C37 . C36 . H73 . 118.8 no
C32 . C37 . C36 . 119.47(16) yes
C32 . C37 . H74 . 119.1 no
C36 . C37 . H74 . 121.4 no
H75 . O38 . H76 . 122.8 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
I1 . K2 . 3.4383(5) yes
O3 . C4 . 1.420(2) yes
O3 . C20 . 1.4261(18) yes
C4 . C5 . 1.497(2) yes
C4 . H39 . 0.994 no
C4 . H40 . 1.005 no
C5 . O6 . 1.415(2) yes
C5 . H61 . 1.018 no
C5 . H62 . 1.000 no
O6 . C7 . 1.419(2) yes
C7 . C8 . 1.502(4) yes
C7 . H59 . 1.028 no
C7 . H60 . 1.014 no
C8 . O9 . 1.415(3) yes
C8 . H57 . 0.982 no
C8 . H58 . 1.007 no
O9 . C10 . 1.425(2) yes
C10 . C11 . 1.493(4) yes
C10 . H55 . 1.014 no
C10 . H56 . 0.990 no
C11 . O12 . 1.426(3) yes
C11 . H53 . 0.999 no
C11 . H54 . 1.000 no
O12 . C13 . 1.419(3) yes
C13 . C14 . 1.501(4) yes
C13 . H51 . 0.997 no
C13 . H52 . 1.032 no
C14 . O15 . 1.427(3) yes
C14 . H49 . 1.025 no
C14 . H50 . 0.984 no
O15 . C16 . 1.418(3) yes
C16 . C17 . 1.480(4) yes
C16 . H47 . 0.999 no
C16 . H48 . 0.989 no
C17 . O18 . 1.417(2) yes
C17 . H45 . 1.015 no
C17 . H46 . 0.994 no
O18 . C19 . 1.423(2) yes
C19 . C20 . 1.498(3) yes
C19 . H43 . 1.003 no
C19 . H44 . 1.004 no
C20 . H41 . 1.010 no
C20 . H42 . 1.004 no
O21 . C22 . 1.3709(16) yes
O21 . H63 . 0.950 no
C22 . C23 . 1.3932(19) yes
C22 . C27 . 1.3950(18) yes
C23 . C24 . 1.394(2) yes
C23 . H64 . 1.007 no
C24 . C25 . 1.3948(19) yes
C24 . H65 . 0.999 no
C25 . C26 . 1.3928(18) yes
C25 . N28 . 1.4187(17) yes
C26 . C27 . 1.3863(17) yes
C26 . H66 . 1.004 no
C27 . H67 . 1.001 no
N28 . C29 . 1.3605(19) yes
N28 . H68 . 0.890 no
C29 . O30 . 1.2367(18) yes
C29 . N31 . 1.3650(18) yes
N31 . C32 . 1.4166(19) yes
N31 . H69 . 0.989 no
C32 . C33 . 1.395(2) yes
C32 . C37 . 1.396(2) yes
C33 . C34 . 1.385(2) yes
C33 . H70 . 1.004 no
C34 . C35 . 1.389(3) yes
C34 . H71 . 1.004 no
C35 . C36 . 1.378(3) yes
C35 . H72 . 1.014 no
C36 . C37 . 1.396(2) yes
C36 . H73 . 0.997 no
C37 . H74 . 1.000 no
O38 . H75 . 0.853 no
O38 . H76 . 0.852 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
O21 . H63 . O30 3_645 176.1 0.950 1.717 2.665 yes
O38 . H75 . O21 3_645 179.9 0.853 1.979 2.832 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141802
