#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/18/7111887.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_7111887
loop_
_publ_author_name
'Joydeb Majumder'
'Jolly Deb'
'Mahua Rani Das'
'Siddhartha Sankar Jana'
'Parthasarathi Dastidar'
_publ_section_title
;
 Designing a simple organic salt-based supramolecular topical gel capable
 of displaying in vivo self-delivery application
;
_journal_name_full               Chem.Commun.
_journal_page_first              1671
_journal_paper_doi               10.1039/c3cc48513g
_journal_volume                  50
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C14 H13 O3,C6 H14 N'
_chemical_formula_sum            'C20 H27 N O3'
_chemical_formula_weight         329.43
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.606(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9309(14)
_cell_length_b                   6.3941(6)
_cell_length_c                   18.8138(16)
_cell_measurement_temperature    296(2)
_cell_volume                     1826.7(3)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  'Shelxl 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Phi-Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_sigmaI/netI    0.1761
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25915
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadbas
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8305
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.2234
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.1065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.2305
_reflns_number_gt                3233
_reflns_number_total             8305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48513g.txt
_cod_data_source_block           jm0199j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7111887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2965(4) 0.3633(12) 0.9430(4) 0.073(2) Uani 1 1 d .
H1A H 0.3050 0.4728 0.9110 0.110 Uiso 1 1 calc R
H1B H 0.3396 0.3759 0.9911 0.110 Uiso 1 1 calc R
H1C H 0.2385 0.3746 0.9482 0.110 Uiso 1 1 calc R
C2 C 0.3850(3) 0.1287(10) 0.9006(3) 0.0497(14) Uani 1 1 d .
C3 C 0.3888(4) -0.0642(11) 0.8665(3) 0.0641(17) Uani 1 1 d .
H3 H 0.3399 -0.1520 0.8543 0.077 Uiso 1 1 calc R
C4 C 0.4633(4) -0.1240(9) 0.8512(3) 0.0584(16) Uani 1 1 d .
H4 H 0.4649 -0.2528 0.8287 0.070 Uiso 1 1 calc R
C5 C 0.5386(3) 0.0069(8) 0.8691(3) 0.0426(13) Uani 1 1 d .
C6 C 0.5338(3) 0.2000(9) 0.9044(3) 0.0477(14) Uani 1 1 d .
C7 C 0.4550(3) 0.2585(9) 0.9200(3) 0.0484(14) Uani 1 1 d .
H7 H 0.4517 0.3850 0.9434 0.058 Uiso 1 1 calc R
C8 C 0.6080(3) 0.3303(9) 0.9222(3) 0.0527(15) Uani 1 1 d .
H8 H 0.6065 0.4576 0.9457 0.063 Uiso 1 1 calc R
C9 C 0.6828(3) 0.2732(8) 0.9054(3) 0.0511(15) Uani 1 1 d .
H9 H 0.7307 0.3637 0.9174 0.061 Uiso 1 1 calc R
C10 C 0.6891(3) 0.0800(8) 0.8704(3) 0.0376(12) Uani 1 1 d .
C11 C 0.6166(3) -0.0483(9) 0.8533(3) 0.0460(13) Uani 1 1 d .
H11 H 0.6191 -0.1761 0.8305 0.055 Uiso 1 1 calc R
C12 C 0.7741(3) 0.0229(8) 0.8538(3) 0.0387(12) Uani 1 1 d .
H12 H 0.8036 0.1542 0.8489 0.046 Uiso 1 1 calc R
C13 C 0.7589(4) -0.0975(10) 0.7804(3) 0.0601(17) Uani 1 1 d .
H13A H 0.7373 -0.2352 0.7854 0.090 Uiso 1 1 calc R
H13B H 0.8134 -0.1083 0.7687 0.090 Uiso 1 1 calc R
H13C H 0.7164 -0.0245 0.7410 0.090 Uiso 1 1 calc R
C14 C 0.8369(3) -0.0992(8) 0.9183(3) 0.0379(12) Uani 1 1 d .
C15 C 0.3982(4) -0.1244(10) 0.3087(4) 0.081(2) Uani 1 1 d .
H15A H 0.3816 -0.1760 0.3505 0.121 Uiso 1 1 calc R
H15B H 0.4494 -0.1981 0.3055 0.121 Uiso 1 1 calc R
H15C H 0.3506 -0.1458 0.2638 0.121 Uiso 1 1 calc R
C16 C 0.4906(3) 0.1484(10) 0.3749(3) 0.0551(16) Uani 1 1 d .
C17 C 0.5351(3) 0.0222(9) 0.4311(3) 0.0490(14) Uani 1 1 d .
H17 H 0.5151 -0.1130 0.4346 0.059 Uiso 1 1 calc R
C18 C 0.6126(3) 0.0967(8) 0.4848(3) 0.0404(13) Uani 1 1 d .
C19 C 0.6409(3) 0.3018(8) 0.4790(3) 0.0432(13) Uani 1 1 d .
C20 C 0.5903(3) 0.4300(9) 0.4197(3) 0.0557(15) Uani 1 1 d .
H20 H 0.6074 0.5676 0.4161 0.067 Uiso 1 1 calc R
C21 C 0.5179(4) 0.3542(9) 0.3689(3) 0.0595(16) Uani 1 1 d .
H21 H 0.4860 0.4385 0.3297 0.071 Uiso 1 1 calc R
C22 C 0.6637(3) -0.0309(9) 0.5423(3) 0.0446(13) Uani 1 1 d .
H22 H 0.6443 -0.1646 0.5488 0.054 Uiso 1 1 calc R
C23 C 0.7424(3) 0.0407(8) 0.5889(3) 0.0451(13) Uani 1 1 d .
H23 H 0.7772 -0.0494 0.6246 0.054 Uiso 1 1 calc R
C24 C 0.7718(3) 0.2449(8) 0.5844(3) 0.0386(12) Uani 1 1 d .
C25 C 0.7198(3) 0.3751(8) 0.5295(3) 0.0434(13) Uani 1 1 d .
H25 H 0.7374 0.5125 0.5260 0.052 Uiso 1 1 calc R
C26 C 0.8582(3) 0.3231(8) 0.6384(3) 0.0439(13) Uani 1 1 d .
H26 H 0.8937 0.2003 0.6599 0.053 Uiso 1 1 calc R
C27 C 0.8420(4) 0.4469(11) 0.7025(3) 0.0659(17) Uani 1 1 d .
H27A H 0.8157 0.3572 0.7307 0.099 Uiso 1 1 calc R
H27B H 0.8032 0.5618 0.6827 0.099 Uiso 1 1 calc R
H27C H 0.8970 0.4996 0.7343 0.099 Uiso 1 1 calc R
C28 C 0.9097(3) 0.4494(10) 0.5964(3) 0.0465(13) Uani 1 1 d .
C29 C 0.7266(5) 0.7804(12) 0.3241(4) 0.091(2) Uani 1 1 d .
H29A H 0.7158 0.6511 0.2959 0.110 Uiso 1 1 calc R
H29B H 0.6779 0.8025 0.3442 0.110 Uiso 1 1 calc R
C30 C 0.7303(4) 0.9559(12) 0.2737(4) 0.0770(19) Uani 1 1 d .
H30A H 0.6743 0.9679 0.2348 0.092 Uiso 1 1 calc R
H30B H 0.7757 0.9293 0.2502 0.092 Uiso 1 1 calc R
C31 C 0.7500(4) 1.1564(12) 0.3175(4) 0.078(2) Uani 1 1 d .
H31A H 0.7014 1.1893 0.3365 0.094 Uiso 1 1 calc R
H31B H 0.7553 1.2692 0.2846 0.094 Uiso 1 1 calc R
C32 C 0.8339(4) 1.1426(10) 0.3819(3) 0.0685(18) Uani 1 1 d .
H32A H 0.8423 1.2718 0.4102 0.082 Uiso 1 1 calc R
H32B H 0.8836 1.1254 0.3627 0.082 Uiso 1 1 calc R
C33 C 0.8311(3) 0.9612(9) 0.4327(3) 0.0492(14) Uani 1 1 d .
H33 H 0.7830 0.9861 0.4539 0.059 Uiso 1 1 calc R
C34 C 0.8119(5) 0.7605(9) 0.3883(4) 0.076(2) Uani 1 1 d .
H34A H 0.8067 0.6462 0.4206 0.092 Uiso 1 1 calc R
H34B H 0.8602 0.7291 0.3686 0.092 Uiso 1 1 calc R
C35 C 0.0860(5) 0.7525(10) 0.7943(4) 0.074(2) Uani 1 1 d .
H35A H 0.1495 0.7545 0.8050 0.089 Uiso 1 1 calc R
H35B H 0.0635 0.6304 0.7639 0.089 Uiso 1 1 calc R
C36 C 0.0477(4) 0.9456(11) 0.7521(3) 0.0708(18) Uani 1 1 d .
H36A H -0.0161 0.9369 0.7371 0.085 Uiso 1 1 calc R
H36B H 0.0656 0.9546 0.7073 0.085 Uiso 1 1 calc R
C37 C 0.0770(5) 1.1390(10) 0.7981(4) 0.0698(18) Uani 1 1 d .
H37A H 0.0480 1.2603 0.7704 0.084 Uiso 1 1 calc R
H37B H 0.1400 1.1566 0.8084 0.084 Uiso 1 1 calc R
C38 C 0.0549(4) 1.1240(9) 0.8714(3) 0.0587(16) Uani 1 1 d .
H38A H 0.0781 1.2452 0.9020 0.070 Uiso 1 1 calc R
H38B H -0.0085 1.1221 0.8614 0.070 Uiso 1 1 calc R
C39 C 0.0942(3) 0.9282(9) 0.9121(3) 0.0451(13) Uani 1 1 d .
H39 H 0.1583 0.9365 0.9231 0.054 Uiso 1 1 calc R
C40 C 0.0632(4) 0.7370(8) 0.8669(3) 0.0582(16) Uani 1 1 d .
H40A H 0.0000 0.7228 0.8563 0.070 Uiso 1 1 calc R
H40B H 0.0911 0.6145 0.8945 0.070 Uiso 1 1 calc R
O1 O 0.4172(3) 0.0910(7) 0.3182(3) 0.0800(14) Uani 1 1 d .
O2 O 0.9091(3) 0.6417(6) 0.5990(2) 0.0620(11) Uani 1 1 d .
O3 O 0.9492(3) 0.3437(7) 0.5598(2) 0.0691(12) Uani 1 1 d .
O4 O 0.3056(2) 0.1662(7) 0.9115(2) 0.0676(12) Uani 1 1 d .
O5 O 0.8943(2) 0.0038(5) 0.9666(2) 0.0522(10) Uani 1 1 d .
O6 O 0.8280(3) -0.2892(6) 0.9204(2) 0.0641(12) Uani 1 1 d .
N1 N 0.0735(3) 0.9173(7) 0.9854(2) 0.0468(11) Uani 1 1 d .
H1D H 0.0877 0.7915 1.0056 0.070 Uiso 1 1 calc R
H1E H 0.0162 0.9396 0.9774 0.070 Uiso 1 1 calc R
H1F H 0.1043 1.0145 1.0163 0.070 Uiso 1 1 calc R
N2 N 0.9153(3) 0.9485(7) 0.4957(2) 0.0493(11) Uani 1 1 d .
H2A H 0.9601 0.9277 0.4774 0.074 Uiso 1 1 calc R
H2B H 0.9122 0.8427 0.5255 0.074 Uiso 1 1 calc R
H2C H 0.9236 1.0674 0.5214 0.074 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
O4 C1 H1A 109.5 .
O4 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
O4 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
C7 C2 O4 125.4(5) .
C7 C2 C3 121.3(5) .
O4 C2 C3 113.3(5) .
C4 C3 C2 120.5(5) .
C4 C3 H3 119.8 .
C2 C3 H3 119.8 .
C3 C4 C5 121.0(5) .
C3 C4 H4 119.5 .
C5 C4 H4 119.5 .
C11 C5 C6 119.7(5) .
C11 C5 C4 122.7(5) .
C6 C5 C4 117.6(5) .
C8 C6 C5 118.0(5) .
C8 C6 C7 121.8(5) .
C5 C6 C7 120.2(5) .
C2 C7 C6 119.4(5) .
C2 C7 H7 120.3 .
C6 C7 H7 120.3 .
C9 C8 C6 121.1(5) .
C9 C8 H8 119.5 .
C6 C8 H8 119.5 .
C8 C9 C10 121.9(5) .
C8 C9 H9 119.1 .
C10 C9 H9 119.1 .
C11 C10 C9 117.1(5) .
C11 C10 C12 123.1(5) .
C9 C10 C12 119.8(5) .
C10 C11 C5 122.4(5) .
C10 C11 H11 118.8 .
C5 C11 H11 118.8 .
C10 C12 C14 111.6(4) .
C10 C12 C13 113.4(4) .
C14 C12 C13 110.2(4) .
C10 C12 H12 107.1 .
C14 C12 H12 107.1 .
C13 C12 H12 107.1 .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
O6 C14 O5 124.1(5) .
O6 C14 C12 118.5(4) .
O5 C14 C12 117.4(4) .
O1 C15 H15A 109.5 .
O1 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
O1 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C17 C16 O1 124.8(6) .
C17 C16 C21 121.6(5) .
O1 C16 C21 113.6(5) .
C16 C17 C18 119.6(5) .
C16 C17 H17 120.2 .
C18 C17 H17 120.2 .
C19 C18 C22 118.6(5) .
C19 C18 C17 119.3(5) .
C22 C18 C17 122.1(5) .
C18 C19 C25 120.1(5) .
C18 C19 C20 118.7(5) .
C25 C19 C20 121.1(5) .
C21 C20 C19 120.7(6) .
C21 C20 H20 119.7 .
C19 C20 H20 119.7 .
C20 C21 C16 120.1(5) .
C20 C21 H21 120.0 .
C16 C21 H21 120.0 .
C23 C22 C18 120.3(5) .
C23 C22 H22 119.8 .
C18 C22 H22 119.8 .
C22 C23 C24 122.0(5) .
C22 C23 H23 119.0 .
C24 C23 H23 119.0 .
C25 C24 C23 118.0(5) .
C25 C24 C26 120.9(5) .
C23 C24 C26 121.0(5) .
C24 C25 C19 120.8(5) .
C24 C25 H25 119.6 .
C19 C25 H25 119.6 .
C24 C26 C27 111.2(4) .
C24 C26 C28 110.1(4) .
C27 C26 C28 112.3(5) .
C24 C26 H26 107.7 .
C27 C26 H26 107.7 .
C28 C26 H26 107.7 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
O2 C28 O2 0.0(4) 1
O2 C28 O3 124.6(5) 1
O2 C28 O3 124.6(5) .
O2 C28 C26 119.7(5) 1
O2 C28 C26 119.7(5) .
O3 C28 C26 115.7(5) .
C30 C29 C34 111.8(6) .
C30 C29 H29A 109.3 .
C34 C29 H29A 109.3 .
C30 C29 H29B 109.3 .
C34 C29 H29B 109.3 .
H29A C29 H29B 107.9 .
C29 C30 C31 109.7(5) .
C29 C30 H30A 109.7 .
C31 C30 H30A 109.7 .
C29 C30 H30B 109.7 .
C31 C30 H30B 109.7 .
H30A C30 H30B 108.2 .
C30 C31 C32 112.1(6) .
C30 C31 H31A 109.2 .
C32 C31 H31A 109.2 .
C30 C31 H31B 109.2 .
C32 C31 H31B 109.2 .
H31A C31 H31B 107.9 .
C31 C32 C33 111.3(6) .
C31 C32 H32A 109.4 .
C33 C32 H32A 109.4 .
C31 C32 H32B 109.4 .
C33 C32 H32B 109.4 .
H32A C32 H32B 108.0 .
N2 C33 C34 112.0(5) .
N2 C33 C32 110.6(5) .
C34 C33 C32 110.0(5) .
N2 C33 H33 108.1 .
C34 C33 H33 108.1 .
C32 C33 H33 108.1 .
C33 C34 C29 110.5(6) .
C33 C34 H34A 109.6 .
C29 C34 H34A 109.6 .
C33 C34 H34B 109.6 .
C29 C34 H34B 109.6 .
H34A C34 H34B 108.1 .
C36 C35 C40 111.2(5) .
C36 C35 H35A 109.4 .
C40 C35 H35A 109.4 .
C36 C35 H35B 109.4 .
C40 C35 H35B 109.4 .
H35A C35 H35B 108.0 .
C35 C36 C37 111.6(5) .
C35 C36 H36A 109.3 .
C37 C36 H36A 109.3 .
C35 C36 H36B 109.3 .
C37 C36 H36B 109.3 .
H36A C36 H36B 108.0 .
C36 C37 C38 110.7(5) .
C36 C37 H37A 109.5 .
C38 C37 H37A 109.5 .
C36 C37 H37B 109.5 .
C38 C37 H37B 109.5 .
H37A C37 H37B 108.1 .
C39 C38 C37 109.8(5) .
C39 C38 H38A 109.7 .
C37 C38 H38A 109.7 .
C39 C38 H38B 109.7 .
C37 C38 H38B 109.7 .
H38A C38 H38B 108.2 .
C40 C39 C38 112.3(4) .
C40 C39 N1 110.9(5) .
C38 C39 N1 109.3(4) .
C40 C39 H39 108.1 .
C38 C39 H39 108.1 .
N1 C39 H39 108.1 .
C39 C40 C35 109.4(5) .
C39 C40 H40A 109.8 .
C35 C40 H40A 109.8 .
C39 C40 H40B 109.8 .
C35 C40 H40B 109.8 .
H40A C40 H40B 108.2 .
C16 O1 C15 117.4(5) .
O2 O2 C28 0(10) 1
C2 O4 C1 115.9(5) .
C39 N1 H1D 109.5 .
C39 N1 H1E 109.5 .
H1D N1 H1E 109.5 .
C39 N1 H1F 109.5 .
H1D N1 H1F 109.5 .
H1E N1 H1F 109.5 .
C33 N2 H2A 109.5 .
C33 N2 H2B 109.5 .
H2A N2 H2B 109.5 .
C33 N2 H2C 109.5 .
H2A N2 H2C 109.5 .
H2B N2 H2C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.419(8) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C7 1.349(7) .
C2 O4 1.361(6) .
C2 C3 1.399(8) .
C3 C4 1.358(8) .
C3 H3 0.9300 .
C4 C5 1.418(7) .
C4 H4 0.9300 .
C5 C11 1.406(7) .
C5 C6 1.415(7) .
C6 C8 1.402(7) .
C6 C7 1.424(7) .
C7 H7 0.9300 .
C8 C9 1.371(7) .
C8 H8 0.9300 .
C9 C10 1.418(7) .
C9 H9 0.9300 .
C10 C11 1.374(7) .
C10 C12 1.522(7) .
C11 H11 0.9300 .
C12 C14 1.532(6) .
C12 C13 1.536(7) .
C12 H12 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 O6 1.225(6) .
C14 O5 1.262(6) .
C15 O1 1.410(8) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.348(7) .
C16 O1 1.373(6) .
C16 C21 1.401(8) .
C17 C18 1.421(7) .
C17 H17 0.9300 .
C18 C19 1.402(7) .
C18 C22 1.402(7) .
C19 C25 1.407(7) .
C19 C20 1.422(7) .
C20 C21 1.346(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.373(7) .
C22 H22 0.9300 .
C23 C24 1.399(7) .
C23 H23 0.9300 .
C24 C25 1.389(7) .
C24 C26 1.527(7) .
C25 H25 0.9300 .
C26 C27 1.528(7) .
C26 C28 1.530(7) .
C26 H26 0.9800 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 O2 1.231(7) 1
C28 O2 1.231(7) .
C28 O3 1.261(6) .
C29 C30 1.482(10) .
C29 C34 1.525(9) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.504(10) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.511(9) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.512(8) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 N2 1.499(6) .
C33 C34 1.511(8) .
C33 H33 0.9800 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.496(9) .
C35 C40 1.518(9) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.501(9) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.525(9) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.502(7) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.486(8) .
C39 N1 1.514(6) .
C39 H39 0.9800 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
O2 O2 0.000(11) 1
N1 H1D 0.8900 .
N1 H1E 0.8900 .
N1 H1F 0.8900 .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1D O5 0.89 1.91 2.791(5) 170.3 2_657
N1 H1E O5 0.89 1.93 2.823(5) 175.4 1_465
N1 H1F O6 0.89 1.84 2.728(5) 177.7 2_667
N2 H2A O3 0.89 1.87 2.749(6) 171.9 2_756
N2 H2B O2 0.89 1.90 2.785(6) 172.9 1
N2 H2C O3 0.89 1.91 2.782(6) 168.0 1_565
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139184255
