#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/73/4507360.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_4507360
loop_
_publ_author_name
'Chutia, Romen'
'Dey, Sandeep Kumar'
'Das, Gopal'
_publ_section_title
;
 Positional Isomeric Effect in Nitrophenyl Functionalized Tripodal Urea
 Receptors toward Binding and Encapsulation of Anions
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              883
_journal_paper_doi               10.1021/cg3015749
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C27 H30 N10 O9, C16 H36 N, 0.5(C8 H4 O4)'
_chemical_formula_sum            'C47 H68 N11 O11'
_chemical_formula_weight         963.12
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.561(4)
_cell_angle_beta                 103.049(7)
_cell_angle_gamma                95.773(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8426(11)
_cell_length_b                   14.3533(12)
_cell_length_c                   14.6146(12)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.380
_cell_measurement_theta_min      1.43
_cell_volume                     2609.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0996
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34227
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         11876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                11253
_reflns_number_total             13012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3015749_si_002.cif
_cod_data_source_block           p-UREA_Trph
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507360
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 1.03610(10) 0.82431(9) 0.11482(9) 0.0557(4) Uani 1 1 d .
C3 C 0.73818(18) 0.71496(14) -0.06390(14) 0.0692(5) Uani 1 1 d .
C4 C 0.55253(17) 0.65292(13) -0.05738(14) 0.0704(5) Uani 1 1 d .
C1 C 1.01364(15) 0.76051(14) 0.03218(13) 0.0710(5) Uani 1 1 d .
H1A H 0.9956 0.6974 0.0509 0.085 Uiso 1 1 calc R
H1B H 1.0779 0.7607 0.0077 0.085 Uiso 1 1 calc R
C2 C 0.92283(16) 0.78733(15) -0.04415(13) 0.0771(6) Uani 1 1 d .
H2A H 0.9383 0.8522 -0.0591 0.093 Uiso 1 1 calc R
H2B H 0.9182 0.7490 -0.1003 0.093 Uiso 1 1 calc R
C9 C 0.4737(2) 0.65927(16) -0.00856(17) 0.0992(7) Uani 1 1 d .
H9 H 0.4837 0.7042 0.0398 0.119 Uiso 1 1 calc R
C7 C 0.3655(2) 0.53502(18) -0.1000(2) 0.1011(8) Uani 1 1 d .
C5 C 0.5334(2) 0.58801(16) -0.13074(16) 0.1031(8) Uani 1 1 d .
H5 H 0.5836 0.5848 -0.1673 0.124 Uiso 1 1 calc R
C6 C 0.4407(3) 0.52831(19) -0.1501(2) 0.1165(9) Uani 1 1 d .
H6 H 0.4296 0.4828 -0.1980 0.140 Uiso 1 1 calc R
C8 C 0.3796(2) 0.5995(2) -0.0307(2) 0.1155(9) Uani 1 1 d .
H8 H 0.3265 0.6042 0.0026 0.139 Uiso 1 1 calc R
N2 N 0.82053(13) 0.77588(11) -0.01801(10) 0.0722(4) Uani 1 1 d .
H2 H 0.8118 0.8091 0.0285 0.087 Uiso 1 1 calc R
N3 N 0.64784(13) 0.71166(11) -0.02730(10) 0.0720(4) Uani 1 1 d .
H3 H 0.6506 0.7499 0.0190 0.086 Uiso 1 1 calc R
N4 N 0.2674(3) 0.4675(2) -0.1163(2) 0.1399(11) Uani 1 1 d .
O1 O 0.74247(12) 0.66726(11) -0.13210(10) 0.0978(5) Uani 1 1 d .
O2 O 0.1993(2) 0.4767(2) -0.0754(2) 0.1933(14) Uani 1 1 d .
O3 O 0.2650(2) 0.40266(18) -0.17339(19) 0.1874(12) Uani 1 1 d .
C12 C 0.99322(15) 1.08018(13) 0.23223(14) 0.0609(5) Uani 1 1 d .
C13 C 0.84773(15) 1.15895(13) 0.27676(14) 0.0618(5) Uani 1 1 d .
C11 C 1.11213(14) 0.98558(13) 0.17328(14) 0.0679(5) Uani 1 1 d .
H11A H 1.1465 0.9658 0.2351 0.082 Uiso 1 1 calc R
H11B H 1.1558 1.0398 0.1582 0.082 Uiso 1 1 calc R
C14 C 0.89709(15) 1.18256(13) 0.36953(14) 0.0672(5) Uani 1 1 d .
H14 H 0.9628 1.1611 0.3961 0.081 Uiso 1 1 calc R
C16 C 0.75514(18) 1.27117(13) 0.38324(16) 0.0702(5) Uani 1 1 d .
C15 C 0.85026(18) 1.23710(14) 0.42253(15) 0.0732(6) Uani 1 1 d .
H15 H 0.8831 1.2510 0.4853 0.088 Uiso 1 1 calc R
C10 C 1.10615(14) 0.90789(13) 0.10229(13) 0.0686(5) Uani 1 1 d .
H10A H 1.0803 0.9309 0.0399 0.082 Uiso 1 1 calc R
H10B H 1.1780 0.8905 0.1060 0.082 Uiso 1 1 calc R
C17 C 0.70402(17) 1.25040(15) 0.29072(18) 0.0835(6) Uani 1 1 d .
H17 H 0.6397 1.2743 0.2643 0.100 Uiso 1 1 calc R
N6 N 0.88809(12) 1.09989(10) 0.22097(11) 0.0702(4) Uani 1 1 d .
H6A H 0.8424 1.0723 0.1739 0.084 Uiso 1 1 calc R
N5 N 1.00676(11) 1.01117(10) 0.17506(10) 0.0632(4) Uani 1 1 d .
H5A H 0.9512 0.9813 0.1385 0.076 Uiso 1 1 calc R
N7 N 0.70754(19) 1.33126(13) 0.43953(19) 0.0936(6) Uani 1 1 d .
O4 O 1.06817(10) 1.12551(9) 0.28733(9) 0.0817(4) Uani 1 1 d .
O6 O 0.62446(15) 1.36562(12) 0.40112(14) 0.1173(6) Uani 1 1 d .
O5 O 0.75241(17) 1.34790(12) 0.52236(14) 0.1207(6) Uani 1 1 d .
C18 C 0.75014(16) 1.19359(15) 0.23816(15) 0.0817(6) Uani 1 1 d .
H18 H 0.7157 1.1781 0.1760 0.098 Uiso 1 1 calc R
C21 C 0.90456(15) 0.81983(12) 0.32423(14) 0.0565(5) Uani 1 1 d .
C22 C 0.77880(14) 0.91910(12) 0.37664(12) 0.0565(5) Uani 1 1 d .
C25 C 0.70210(15) 1.03667(13) 0.49089(13) 0.0627(5) Uani 1 1 d .
C23 C 0.84070(15) 0.95026(13) 0.46443(12) 0.0649(5) Uani 1 1 d .
H23 H 0.9090 0.9314 0.4851 0.078 Uiso 1 1 calc R
C20 C 0.99752(15) 0.71990(13) 0.23873(13) 0.0680(5) Uani 1 1 d .
H20A H 0.9707 0.6660 0.1964 0.082 Uiso 1 1 calc R
H20B H 1.0305 0.6971 0.2996 0.082 Uiso 1 1 calc R
C19 C 1.08083(14) 0.77861(13) 0.20235(12) 0.0655(5) Uani 1 1 d .
H19A H 1.1165 0.8263 0.2497 0.079 Uiso 1 1 calc R
H19B H 1.1345 0.7395 0.1914 0.079 Uiso 1 1 calc R
C24 C 0.80210(16) 1.00846(13) 0.52076(13) 0.0698(5) Uani 1 1 d .
H24 H 0.8441 1.0287 0.5794 0.084 Uiso 1 1 calc R
C27 C 0.67691(15) 0.94919(15) 0.34846(14) 0.0782(6) Uani 1 1 d .
H27 H 0.6340 0.9295 0.2900 0.094 Uiso 1 1 calc R
C26 C 0.63907(16) 1.00687(15) 0.40494(14) 0.0808(6) Uani 1 1 d .
H26 H 0.5707 1.0260 0.3853 0.097 Uiso 1 1 calc R
N9 N 0.81021(12) 0.86016(11) 0.31488(10) 0.0668(4) Uani 1 1 d .
H9A H 0.7638 0.8467 0.2629 0.080 Uiso 1 1 calc R
N8 N 0.90835(12) 0.76985(11) 0.24817(11) 0.0662(4) Uani 1 1 d .
H8A H 0.8538 0.7671 0.2013 0.079 Uiso 1 1 calc R
N10 N 0.66124(16) 1.09890(13) 0.55025(14) 0.0863(5) Uani 1 1 d .
O7 O 0.97526(10) 0.82730(9) 0.39585(9) 0.0853(4) Uani 1 1 d .
O8 O 0.71102(15) 1.11701(13) 0.62988(13) 0.1335(7) Uani 1 1 d .
O9 O 0.57748(15) 1.13109(13) 0.51854(12) 0.1272(6) Uani 1 1 d .
N11 N 0.29665(11) 0.34196(9) 0.44804(10) 0.0590(4) Uani 1 1 d .
C29 C 0.59282(13) 0.96121(13) 0.04389(11) 0.0553(5) Uani 1 1 d .
C31 C 0.59797(14) 1.03623(14) -0.01286(13) 0.0672(5) Uani 1 1 d .
H31 H 0.6644 1.0614 -0.0219 0.081 Uiso 1 1 calc R
C28 C 0.69339(17) 0.91825(17) 0.08882(14) 0.0708(6) Uani 1 1 d .
C30 C 0.49395(15) 0.92483(13) 0.05696(12) 0.0664(5) Uani 1 1 d .
H30 H 0.4890 0.8741 0.0954 0.080 Uiso 1 1 calc R
O11 O 0.68163(11) 0.84034(11) 0.12788(9) 0.0846(4) Uani 1 1 d .
O10 O 0.78091(11) 0.95935(10) 0.08275(10) 0.0966(5) Uani 1 1 d .
C32 C 0.40445(14) 0.36683(12) 0.51624(13) 0.0661(5) Uani 1 1 d .
H32A H 0.4603 0.3670 0.4813 0.079 Uiso 1 1 calc R
H32B H 0.4063 0.4302 0.5407 0.079 Uiso 1 1 calc R
C33 C 0.43217(16) 0.30390(15) 0.59872(14) 0.0811(6) Uani 1 1 d .
H33A H 0.3767 0.3022 0.6342 0.097 Uiso 1 1 calc R
H33B H 0.4343 0.2407 0.5757 0.097 Uiso 1 1 calc R
C34 C 0.53950(18) 0.33794(18) 0.66249(15) 0.1026(7) Uani 1 1 d .
H34A H 0.5379 0.4022 0.6829 0.123 Uiso 1 1 calc R
H34B H 0.5949 0.3374 0.6271 0.123 Uiso 1 1 calc R
C35 C 0.5687(2) 0.2790(2) 0.74854(18) 0.1417(10) Uani 1 1 d .
H35A H 0.5126 0.2767 0.7824 0.213 Uiso 1 1 calc R
H35B H 0.6349 0.3063 0.7885 0.213 Uiso 1 1 calc R
H35C H 0.5771 0.2166 0.7291 0.213 Uiso 1 1 calc R
C36 C 0.29104(14) 0.24587(12) 0.40238(13) 0.0651(5) Uani 1 1 d .
H36A H 0.3001 0.2005 0.4516 0.078 Uiso 1 1 calc R
H36B H 0.2195 0.2312 0.3630 0.078 Uiso 1 1 calc R
C37 C 0.37091(15) 0.23261(12) 0.34372(13) 0.0682(5) Uani 1 1 d .
H37A H 0.4433 0.2483 0.3813 0.082 Uiso 1 1 calc R
H37B H 0.3599 0.2741 0.2912 0.082 Uiso 1 1 calc R
C38 C 0.35798(16) 0.13257(15) 0.30754(16) 0.0951(7) Uani 1 1 d .
H38A H 0.3814 0.0931 0.3602 0.114 Uiso 1 1 calc R
H38B H 0.2822 0.1139 0.2819 0.114 Uiso 1 1 calc R
C39 C 0.4185(2) 0.11432(17) 0.23373(16) 0.1129(8) Uani 1 1 d .
H39A H 0.3948 0.1517 0.1804 0.169 Uiso 1 1 calc R
H39B H 0.4053 0.0492 0.2147 0.169 Uiso 1 1 calc R
H39C H 0.4940 0.1304 0.2589 0.169 Uiso 1 1 calc R
C40 C 0.20561(15) 0.33869(13) 0.49895(13) 0.0713(5) Uani 1 1 d .
H40A H 0.1387 0.3195 0.4540 0.086 Uiso 1 1 calc R
H40B H 0.2162 0.2910 0.5457 0.086 Uiso 1 1 calc R
C41 C 0.19432(17) 0.42964(14) 0.54716(15) 0.0841(6) Uani 1 1 d .
H41A H 0.2616 0.4503 0.5910 0.101 Uiso 1 1 calc R
H41B H 0.1804 0.4771 0.5004 0.101 Uiso 1 1 calc R
C42 C 0.1073(2) 0.42125(16) 0.59815(18) 0.1059(8) Uani 1 1 d .
H42A H 0.1212 0.3730 0.6440 0.127 Uiso 1 1 calc R
H42B H 0.0403 0.4005 0.5538 0.127 Uiso 1 1 calc R
C43 C 0.0931(2) 0.50911(17) 0.64779(19) 0.1278(10) Uani 1 1 d .
H43A H 0.1595 0.5318 0.6903 0.192 Uiso 1 1 calc R
H43B H 0.0382 0.4962 0.6824 0.192 Uiso 1 1 calc R
H43C H 0.0723 0.5557 0.6025 0.192 Uiso 1 1 calc R
C44 C 0.28476(16) 0.41724(13) 0.37512(13) 0.0701(5) Uani 1 1 d .
H44A H 0.2936 0.4776 0.4080 0.084 Uiso 1 1 calc R
H44B H 0.3433 0.4164 0.3433 0.084 Uiso 1 1 calc R
C45 C 0.18140(17) 0.41076(15) 0.30167(14) 0.0852(6) Uani 1 1 d .
H45A H 0.1213 0.4091 0.3318 0.102 Uiso 1 1 calc R
H45B H 0.1737 0.3534 0.2641 0.102 Uiso 1 1 calc R
C46 C 0.1804(2) 0.49524(17) 0.23815(16) 0.1100(8) Uani 1 1 d .
H46A H 0.1794 0.5516 0.2749 0.132 Uiso 1 1 calc R
H46B H 0.2461 0.5015 0.2154 0.132 Uiso 1 1 calc R
C47 C 0.0850(3) 0.4870(2) 0.15484(18) 0.1421(11) Uani 1 1 d .
H47A H 0.0852 0.4311 0.1184 0.213 Uiso 1 1 calc R
H47B H 0.0895 0.5405 0.1165 0.213 Uiso 1 1 calc R
H47C H 0.0197 0.4842 0.1768 0.213 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_3
C10 N1 C1 111.12(13) .
C10 N1 C19 110.88(13) .
C1 N1 C19 112.74(14) .
O1 C3 N2 123.2(2) .
O1 C3 N3 122.73(19) .
N2 C3 N3 114.09(18) .
C9 C4 C5 118.1(2) .
C9 C4 N3 117.26(19) .
C5 C4 N3 124.6(2) .
N1 C1 C2 112.35(15) .
N2 C2 C1 112.78(15) .
C4 C9 C8 120.6(2) .
C8 C7 C6 121.0(2) .
C8 C7 N4 117.8(3) .
C6 C7 N4 121.1(3) .
C6 C5 C4 120.2(3) .
C7 C6 C5 120.3(3) .
C7 C8 C9 119.6(3) .
C3 N2 C2 122.27(17) .
C3 N3 C4 126.98(17) .
O2 N4 O3 124.6(3) .
O2 N4 C7 120.6(4) .
O3 N4 C7 114.8(4) .
O4 C12 N5 123.22(17) .
O4 C12 N6 122.29(19) .
N5 C12 N6 114.42(16) .
C14 C13 N6 123.44(18) .
C14 C13 C18 118.4(2) .
N6 C13 C18 118.07(18) .
N5 C11 C10 111.52(15) .
C15 C14 C13 120.69(19) .
C15 C16 C17 121.1(2) .
C15 C16 N7 119.6(2) .
C17 C16 N7 119.3(2) .
C14 C15 C16 120.0(2) .
N1 C10 C11 113.87(14) .
C18 C17 C16 118.7(2) .
C12 N6 C13 127.48(16) .
C12 N5 C11 121.69(15) .
O5 N7 O6 122.6(2) .
O5 N7 C16 118.9(2) .
O6 N7 C16 118.5(2) .
C17 C18 C13 121.0(2) .
O7 C21 N8 124.06(18) .
O7 C21 N9 123.06(18) .
N8 C21 N9 112.84(17) .
N9 C22 C23 125.13(17) .
N9 C22 C27 117.15(16) .
C23 C22 C27 117.72(18) .
C24 C25 C26 120.63(19) .
C24 C25 N10 120.12(18) .
C26 C25 N10 119.25(18) .
C24 C23 C22 120.72(17) .
N8 C20 C19 113.09(15) .
N1 C19 C20 112.85(14) .
C25 C24 C23 120.01(18) .
C26 C27 C22 121.19(18) .
C27 C26 C25 119.73(18) .
C21 N9 C22 129.63(15) .
C21 N8 C20 124.63(16) .
O8 N10 O9 121.5(2) .
O8 N10 C25 119.50(19) .
O9 N10 C25 119.0(2) .
C36 N11 C40 106.80(13) .
C36 N11 C32 110.94(14) .
C40 N11 C32 110.74(13) .
C36 N11 C44 111.13(13) .
C40 N11 C44 110.36(14) .
C32 N11 C44 106.93(13) .
C31 C29 C30 118.81(16) .
C31 C29 C28 120.24(18) .
C30 C29 C28 120.94(19) .
C29 C31 C30 121.16(17) 2_675
O10 C28 O11 124.8(2) .
O10 C28 C29 118.1(2) .
O11 C28 C29 117.1(2) .
C29 C30 C31 120.03(17) 2_675
C33 C32 N11 116.70(14) .
C34 C33 C32 111.38(17) .
C33 C34 C35 113.2(2) .
C37 C36 N11 116.90(14) .
C36 C37 C38 110.13(16) .
C39 C38 C37 115.2(2) .
C41 C40 N11 115.44(15) .
C42 C41 C40 112.94(17) .
C41 C42 C43 115.20(19) .
C45 C44 N11 117.21(15) .
C44 C45 C46 110.14(18) .
C47 C46 C45 112.9(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C10 1.464(2) .
N1 C1 1.466(2) .
N1 C19 1.469(2) .
C3 O1 1.218(2) .
C3 N2 1.347(2) .
C3 N3 1.380(2) .
C4 C9 1.374(3) .
C4 C5 1.376(3) .
C4 N3 1.394(2) .
C1 C2 1.505(2) .
C2 N2 1.443(2) .
C9 C8 1.381(3) .
C7 C8 1.335(3) .
C7 C6 1.347(3) .
C7 N4 1.483(4) .
C5 C6 1.367(3) .
N4 O2 1.182(4) .
N4 O3 1.237(4) .
C12 O4 1.2297(18) .
C12 N5 1.339(2) .
C12 N6 1.381(2) .
C13 C14 1.384(2) .
C13 N6 1.385(2) .
C13 C18 1.396(3) .
C11 N5 1.443(2) .
C11 C10 1.500(2) .
C14 C15 1.367(2) .
C16 C15 1.367(3) .
C16 C17 1.378(3) .
C16 N7 1.454(3) .
C17 C18 1.377(3) .
N7 O5 1.227(2) .
N7 O6 1.240(2) .
C21 O7 1.2167(19) .
C21 N8 1.330(2) .
C21 N9 1.375(2) .
C22 N9 1.383(2) .
C22 C23 1.391(2) .
C22 C27 1.394(2) .
C25 C24 1.363(2) .
C25 C26 1.370(2) .
C25 N10 1.453(2) .
C23 C24 1.369(2) .
C20 N8 1.442(2) .
C20 C19 1.491(2) .
C27 C26 1.361(2) .
N10 O8 1.206(2) .
N10 O9 1.210(2) .
N11 C36 1.514(2) .
N11 C40 1.518(2) .
N11 C32 1.519(2) .
N11 C44 1.520(2) .
C29 C31 1.371(2) .
C29 C30 1.378(2) .
C29 C28 1.505(2) .
C31 C30 1.385(2) 2_675
C28 O10 1.238(2) .
C28 O11 1.271(2) .
C30 C31 1.385(2) 2_675
C32 C33 1.513(2) .
C33 C34 1.511(3) .
C34 C35 1.520(3) .
C36 C37 1.502(2) .
C37 C38 1.505(3) .
C38 C39 1.500(3) .
C40 C41 1.513(2) .
C41 C42 1.473(3) .
C42 C43 1.496(3) .
C44 C45 1.501(3) .
C45 C46 1.534(3) .
C46 C47 1.514(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146394
