#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234890.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_7234890
loop_
_publ_author_name
'Suraj Kumar Pathak'
'Balaram Pradhan'
'Ravindra Kumar Gupta'
'Monika Gupta'
'Santanu Kumar Pal'
'Ammathnadu S. Achalkumar'
_publ_section_title
;
 Aromatic pi-pi driven supergelation, aggregation induced emission and
 columnar self-assembly of star-shaped 1,2,4-oxadiazole derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6546
_journal_page_last               6561
_journal_paper_doi               10.1039/C6TC01939K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C60 H78 N6 O6'
_chemical_formula_sum            'C60 H78 N6 O6'
_chemical_formula_weight         979.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                87.885(4)
_cell_angle_beta                 83.205(4)
_cell_angle_gamma                80.832(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5084(6)
_cell_length_b                   10.1887(6)
_cell_length_c                   29.8085(17)
_cell_measurement_temperature    296(2)
_cell_volume                     2830.4(3)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            41914
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.69
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0674
_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+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.2203
_reflns_number_gt                4618
_reflns_number_total             9375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-6546.cif
_cod_data_source_block           sp_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234890
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.3351(3) 0.5923(3) 0.38404(10) 0.0537(8) Uani 1 1 d . . .
C1 C 0.2664(3) 0.6779(3) 0.31163(10) 0.0542(8) Uani 1 1 d . . .
C8 C 0.5156(3) 1.1147(3) 0.35005(10) 0.0553(8) Uani 1 1 d . . .
C3 C 0.3826(3) 0.8088(3) 0.35767(10) 0.0560(8) Uani 1 1 d . . .
C7 C 0.4418(3) 0.9324(3) 0.36121(10) 0.0547(8) Uani 1 1 d . . .
C4 C 0.3899(3) 0.7068(3) 0.39090(10) 0.0561(8) Uani 1 1 d . . .
H4 H 0.4311 0.7164 0.4171 0.067 Uiso 1 1 calc R . .
C2 C 0.3204(3) 0.7933(3) 0.31873(10) 0.0578(9) Uani 1 1 d . . .
H2 H 0.3148 0.8613 0.2970 0.069 Uiso 1 1 calc R . .
C9 C 0.5421(3) 1.2389(3) 0.32672(10) 0.0575(9) Uani 1 1 d . . .
C12 C 0.5974(4) 1.4698(3) 0.27914(11) 0.0646(9) Uani 1 1 d . . .
C6 C 0.2732(3) 0.5773(3) 0.34473(10) 0.0564(8) Uani 1 1 d . . .
H6 H 0.2364 0.5000 0.3406 0.068 Uiso 1 1 calc R . .
C13 C 0.6523(4) 1.4377(3) 0.31963(11) 0.0672(9) Uani 1 1 d . . .
H13 H 0.7074 1.4931 0.3313 0.081 Uiso 1 1 calc R . .
C14 C 0.6250(4) 1.3229(3) 0.34279(11) 0.0662(9) Uani 1 1 d . . .
H14 H 0.6633 1.3014 0.3699 0.079 Uiso 1 1 calc R . .
C11 C 0.5117(4) 1.3880(4) 0.26288(11) 0.0718(10) Uani 1 1 d . . .
H11 H 0.4723 1.4101 0.2360 0.086 Uiso 1 1 calc R . .
C10 C 0.4850(4) 1.2745(3) 0.28648(11) 0.0685(10) Uani 1 1 d . . .
H10 H 0.4277 1.2205 0.2753 0.082 Uiso 1 1 calc R . .
C17 C 0.5836(5) 1.8528(4) 0.22134(14) 0.0988(13) Uani 1 1 d . . .
H17A H 0.5480 1.9032 0.2484 0.119 Uiso 1 1 calc R . .
H17B H 0.5151 1.7942 0.2174 0.119 Uiso 1 1 calc R . .
C15 C 0.7113(4) 1.6654(4) 0.26566(13) 0.0825(11) Uani 1 1 d . . .
H15A H 0.8054 1.6147 0.2684 0.099 Uiso 1 1 calc R . .
H15B H 0.6743 1.7065 0.2944 0.099 Uiso 1 1 calc R . .
C16 C 0.7208(5) 1.7693(4) 0.22916(13) 0.0941(13) Uani 1 1 d . . .
H16A H 0.7864 1.8269 0.2366 0.113 Uiso 1 1 calc R . .
H16B H 0.7619 1.7257 0.2012 0.113 Uiso 1 1 calc R . .
C21 C 0.2988(7) 2.1770(7) 0.1216(3) 0.180(3) Uani 1 1 d . . .
H21A H 0.2587 2.2377 0.1458 0.217 Uiso 1 1 calc R . .
H21B H 0.2356 2.1111 0.1215 0.217 Uiso 1 1 calc R . .
C19 C 0.4417(6) 2.0236(5) 0.17452(19) 0.1394(19) Uani 1 1 d . . .
H19A H 0.4071 2.0789 0.2005 0.167 Uiso 1 1 calc R . .
H19B H 0.3767 1.9596 0.1737 0.167 Uiso 1 1 calc R . .
C18 C 0.5861(5) 1.9493(5) 0.18155(15) 0.1129(15) Uani 1 1 d . . .
H18A H 0.6490 2.0126 0.1862 0.135 Uiso 1 1 calc R . .
H18B H 0.6259 1.9005 0.1544 0.135 Uiso 1 1 calc R . .
C20 C 0.4338(7) 2.1099(6) 0.1329(2) 0.164(2) Uani 1 1 d . . .
H20A H 0.4942 2.1771 0.1353 0.196 Uiso 1 1 calc R . .
H20B H 0.4773 2.0551 0.1075 0.196 Uiso 1 1 calc R . .
C22 C 0.2923(8) 2.2546(7) 0.0779(3) 0.180(3) Uani 1 1 d . . .
H22A H 0.3445 2.3282 0.0797 0.216 Uiso 1 1 calc R . .
H22B H 0.3443 2.1975 0.0541 0.216 Uiso 1 1 calc R . .
C23 C 0.1635(9) 2.3048(8) 0.0646(3) 0.193(3) Uani 1 1 d . . .
H23A H 0.1121 2.3614 0.0885 0.232 Uiso 1 1 calc R . .
H23B H 0.1116 2.2307 0.0632 0.232 Uiso 1 1 calc R . .
C24 C 0.1518(9) 2.3770(7) 0.0243(3) 0.210(3) Uani 1 1 d . . .
H24A H 0.1997 2.4530 0.0247 0.314 Uiso 1 1 calc R . .
H24B H 0.0524 2.4061 0.0210 0.314 Uiso 1 1 calc R . .
H24C H 0.1953 2.3218 -0.0006 0.314 Uiso 1 1 calc R . .
C26 C 0.3238(3) 0.3019(3) 0.45264(9) 0.0506(8) Uani 1 1 d . . .
C27 C 0.2801(3) 0.1729(3) 0.46435(9) 0.0502(8) Uani 1 1 d . . .
C30 C 0.1992(3) -0.0753(3) 0.48486(10) 0.0552(8) Uani 1 1 d . . .
C28 C 0.3253(3) 0.0990(3) 0.50112(10) 0.0598(9) Uani 1 1 d . . .
H28 H 0.3831 0.1333 0.5194 0.072 Uiso 1 1 calc R . .
C25 C 0.3416(3) 0.4813(3) 0.41647(10) 0.0541(8) Uani 1 1 d . . .
C29 C 0.2870(4) -0.0242(3) 0.51151(10) 0.0605(9) Uani 1 1 d . . .
H29 H 0.3198 -0.0728 0.5362 0.073 Uiso 1 1 calc R . .
C31 C 0.1503(3) -0.0009(3) 0.44803(10) 0.0619(9) Uani 1 1 d . . .
H31 H 0.0905 -0.0339 0.4302 0.074 Uiso 1 1 calc R . .
C32 C 0.1909(3) 0.1212(3) 0.43831(10) 0.0578(9) Uani 1 1 d . . .
H32 H 0.1580 0.1705 0.4137 0.069 Uiso 1 1 calc R . .
C33 C 0.1924(4) -0.2729(3) 0.53084(11) 0.0644(9) Uani 1 1 d . . .
H33A H 0.1581 -0.2212 0.5577 0.077 Uiso 1 1 calc R . .
H33B H 0.2958 -0.2958 0.5294 0.077 Uiso 1 1 calc R . .
C35 C 0.1603(4) -0.4821(3) 0.57447(11) 0.0678(10) Uani 1 1 d . . .
H35A H 0.2636 -0.5012 0.5742 0.081 Uiso 1 1 calc R . .
H35B H 0.1222 -0.4310 0.6012 0.081 Uiso 1 1 calc R . .
C37 C 0.1327(4) -0.6934(3) 0.62030(10) 0.0652(9) Uani 1 1 d . . .
H37A H 0.0887 -0.6426 0.6466 0.078 Uiso 1 1 calc R . .
H37B H 0.2355 -0.7098 0.6217 0.078 Uiso 1 1 calc R . .
C36 C 0.1019(4) -0.6119(3) 0.57808(10) 0.0647(9) Uani 1 1 d . . .
H36A H 0.1425 -0.6646 0.5519 0.078 Uiso 1 1 calc R . .
H36B H -0.0011 -0.5932 0.5774 0.078 Uiso 1 1 calc R . .
C38 C 0.0774(4) -0.8261(3) 0.62207(10) 0.0636(9) Uani 1 1 d . . .
H38A H -0.0231 -0.8093 0.6172 0.076 Uiso 1 1 calc R . .
H38B H 0.1286 -0.8794 0.5972 0.076 Uiso 1 1 calc R . .
C34 C 0.1255(4) -0.3970(3) 0.53290(10) 0.0617(9) Uani 1 1 d . . .
H34A H 0.1605 -0.4480 0.5059 0.074 Uiso 1 1 calc R . .
H34B H 0.0224 -0.3731 0.5337 0.074 Uiso 1 1 calc R . .
C39 C 0.0916(4) -0.9070(3) 0.66551(10) 0.0651(9) Uani 1 1 d . . .
H39A H 0.0431 -0.8536 0.6907 0.078 Uiso 1 1 calc R . .
H39B H 0.1922 -0.9283 0.6699 0.078 Uiso 1 1 calc R . .
C40 C 0.0285(4) -1.0357(3) 0.66546(11) 0.0778(11) Uani 1 1 d . . .
H40A H -0.0679 -1.0144 0.6569 0.093 Uiso 1 1 calc R . .
H40B H 0.0851 -1.0928 0.6424 0.093 Uiso 1 1 calc R . .
C41 C 0.0221(5) -1.1122(4) 0.70936(13) 0.0989(13) Uani 1 1 d . . .
H41A H -0.0314 -1.0549 0.7328 0.119 Uiso 1 1 calc R . .
H41B H 0.1187 -1.1383 0.7174 0.119 Uiso 1 1 calc R . .
C42 C -0.0480(5) -1.2361(5) 0.70748(17) 0.1333(19) Uani 1 1 d . . .
H42A H -0.1403 -1.2119 0.6969 0.200 Uiso 1 1 calc R . .
H42B H -0.0594 -1.2757 0.7371 0.200 Uiso 1 1 calc R . .
H42C H 0.0114 -1.2986 0.6873 0.200 Uiso 1 1 calc R . .
C45 C 0.0759(4) 0.7427(4) 0.16462(10) 0.0630(9) Uani 1 1 d . . .
C44 C 0.1272(4) 0.6831(4) 0.20659(11) 0.0635(9) Uani 1 1 d . . .
C43 C 0.2068(3) 0.6641(3) 0.26939(11) 0.0602(9) Uani 1 1 d . . .
C50 C 0.0506(4) 0.8779(4) 0.15852(11) 0.0707(10) Uani 1 1 d . . .
H50 H 0.0750 0.9323 0.1798 0.085 Uiso 1 1 calc R . .
C49 C -0.0110(4) 0.9349(4) 0.12097(11) 0.0749(10) Uani 1 1 d . . .
H49 H -0.0278 1.0269 0.1173 0.090 Uiso 1 1 calc R . .
C47 C -0.0179(4) 0.7195(4) 0.09471(12) 0.0877(12) Uani 1 1 d . . .
H47 H -0.0390 0.6649 0.0729 0.105 Uiso 1 1 calc R . .
C48 C -0.0470(4) 0.8560(4) 0.08934(11) 0.0734(10) Uani 1 1 d . . .
C46 C 0.0417(4) 0.6644(4) 0.13201(12) 0.0842(11) Uani 1 1 d . . .
H46 H 0.0595 0.5724 0.1354 0.101 Uiso 1 1 calc R . .
C52 C -0.2461(4) 1.0556(4) 0.00630(12) 0.0887(12) Uani 1 1 d . . .
H52A H -0.1846 1.0175 -0.0198 0.106 Uiso 1 1 calc R . .
H52B H -0.3261 1.0066 0.0118 0.106 Uiso 1 1 calc R . .
C53 C -0.3025(5) 1.1977(4) -0.00445(13) 0.0945(13) Uani 1 1 d . . .
H53A H -0.2223 1.2463 -0.0105 0.113 Uiso 1 1 calc R . .
H53B H -0.3625 1.2362 0.0219 0.113 Uiso 1 1 calc R . .
C51 C -0.1629(4) 1.0377(4) 0.04657(12) 0.0863(12) Uani 1 1 d . . .
H51A H -0.0833 1.0874 0.0420 0.104 Uiso 1 1 calc R . .
H51B H -0.2243 1.0700 0.0735 0.104 Uiso 1 1 calc R . .
C58 C -0.7047(5) 1.5401(4) -0.13774(14) 0.1045(14) Uani 1 1 d . . .
H58A H -0.7793 1.4851 -0.1313 0.125 Uiso 1 1 calc R . .
H58B H -0.6487 1.5088 -0.1657 0.125 Uiso 1 1 calc R . .
C54 C -0.3893(5) 1.2160(4) -0.04479(13) 0.0994(13) Uani 1 1 d . . .
H54A H -0.3284 1.1787 -0.0711 0.119 Uiso 1 1 calc R . .
H54B H -0.4680 1.1654 -0.0389 0.119 Uiso 1 1 calc R . .
C56 C -0.5409(5) 1.3743(4) -0.09408(14) 0.1113(15) Uani 1 1 d . . .
H56A H -0.4818 1.3434 -0.1216 0.134 Uiso 1 1 calc R . .
H56B H -0.6151 1.3187 -0.0881 0.134 Uiso 1 1 calc R . .
C55 C -0.4487(5) 1.3549(4) -0.05560(16) 0.1163(16) Uani 1 1 d . . .
H55A H -0.3695 1.4043 -0.0629 0.140 Uiso 1 1 calc R . .
H55B H -0.5054 1.3935 -0.0287 0.140 Uiso 1 1 calc R . .
C59 C -0.7749(6) 1.6760(5) -0.14609(18) 0.1284(17) Uani 1 1 d . . .
H59A H -0.7007 1.7316 -0.1520 0.154 Uiso 1 1 calc R . .
H59B H -0.8328 1.7068 -0.1184 0.154 Uiso 1 1 calc R . .
C57 C -0.6116(6) 1.5151(5) -0.10217(17) 0.1314(18) Uani 1 1 d . . .
H57A H -0.6673 1.5463 -0.0741 0.158 Uiso 1 1 calc R . .
H57B H -0.5364 1.5695 -0.1087 0.158 Uiso 1 1 calc R . .
C60 C -0.8665(6) 1.6998(5) -0.18279(16) 0.1333(18) Uani 1 1 d . . .
H60A H -0.8206 1.6505 -0.2088 0.200 Uiso 1 1 calc R . .
H60B H -0.8818 1.7929 -0.1904 0.200 Uiso 1 1 calc R . .
H60C H -0.9570 1.6714 -0.1732 0.200 Uiso 1 1 calc R . .
O6 O 0.1549(2) -0.1963(2) 0.49140(7) 0.0676(6) Uani 1 1 d . . .
O2 O 0.5170(2) 0.9473(2) 0.39566(7) 0.0668(6) Uani 1 1 d . . .
O4 O 0.6160(3) 1.5800(2) 0.25322(7) 0.0824(8) Uani 1 1 d . . .
O3 O 0.1707(3) 0.5462(2) 0.26128(8) 0.0885(8) Uani 1 1 d . . .
N4 N 0.4095(3) 0.3570(3) 0.47487(9) 0.0668(8) Uani 1 1 d . . .
O5 O -0.1114(3) 0.8997(3) 0.05160(8) 0.0943(8) Uani 1 1 d . . .
O1 O 0.4225(2) 0.4786(2) 0.45061(7) 0.0664(6) Uani 1 1 d . . .
N3 N 0.2787(3) 0.3776(3) 0.41576(8) 0.0559(7) Uani 1 1 d . . .
N6 N 0.1827(3) 0.7517(3) 0.23755(9) 0.0627(7) Uani 1 1 d . . .
N2 N 0.5654(3) 1.0723(3) 0.38782(9) 0.0664(8) Uani 1 1 d . . .
N1 N 0.4368(3) 1.0305(3) 0.33230(8) 0.0611(7) Uani 1 1 d . . .
N5 N 0.1166(4) 0.5608(3) 0.21867(10) 0.0939(11) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_3
C4 C5 C6 120.7(3) . .
C4 C5 C25 122.3(3) . .
C6 C5 C25 117.0(3) . .
C2 C1 C6 119.0(3) . .
C2 C1 C43 119.1(3) . .
C6 C1 C43 121.9(3) . .
N2 C8 N1 114.6(3) . .
N2 C8 C9 124.2(3) . .
N1 C8 C9 121.2(3) . .
C2 C3 C4 119.7(3) . .
C2 C3 C7 117.0(3) . .
C4 C3 C7 123.2(3) . .
N1 C7 O2 113.7(3) . .
N1 C7 C3 126.3(3) . .
O2 C7 C3 119.9(3) . .
C5 C4 C3 119.2(3) . .
C1 C2 C3 121.1(3) . .
C14 C9 C10 117.8(3) . .
C14 C9 C8 122.6(3) . .
C10 C9 C8 119.6(3) . .
O4 C12 C13 125.3(3) . .
O4 C12 C11 115.2(3) . .
C13 C12 C11 119.5(3) . .
C1 C6 C5 120.3(3) . .
C12 C13 C14 119.6(3) . .
C13 C14 C9 121.7(3) . .
C10 C11 C12 120.1(3) . .
C11 C10 C9 121.3(3) . .
C16 C17 C18 117.1(4) . .
O4 C15 C16 107.1(3) . .
C17 C16 C15 115.5(3) . .
C20 C21 C22 119.4(6) . .
C18 C19 C20 116.3(5) . .
C19 C18 C17 113.5(4) . .
C21 C20 C19 120.3(6) . .
C23 C22 C21 119.4(7) . .
C22 C23 C24 121.6(8) . .
N4 C26 N3 113.5(3) . .
N4 C26 C27 124.3(3) . .
N3 C26 C27 122.2(3) . .
C28 C27 C32 118.1(3) . .
C28 C27 C26 121.6(3) . .
C32 C27 C26 120.3(3) . .
O6 C30 C29 125.1(3) . .
O6 C30 C31 115.3(3) . .
C29 C30 C31 119.6(3) . .
C29 C28 C27 121.6(3) . .
N3 C25 O1 113.5(3) . .
N3 C25 C5 126.7(3) . .
O1 C25 C5 119.8(3) . .
C28 C29 C30 119.6(3) . .
C32 C31 C30 119.5(3) . .
C31 C32 C27 121.5(3) . .
O6 C33 C34 108.9(3) . .
C36 C35 C34 114.8(3) . .
C36 C37 C38 113.0(3) . .
C35 C36 C37 114.3(3) . .
C39 C38 C37 115.8(3) . .
C33 C34 C35 111.4(3) . .
C38 C39 C40 112.7(3) . .
C41 C40 C39 115.6(3) . .
C40 C41 C42 112.8(4) . .
C50 C45 C46 118.3(3) . .
C50 C45 C44 120.7(3) . .
C46 C45 C44 120.8(3) . .
N5 C44 N6 114.0(3) . .
N5 C44 C45 121.9(3) . .
N6 C44 C45 124.0(3) . .
N6 C43 O3 113.5(3) . .
N6 C43 C1 128.8(3) . .
O3 C43 C1 117.7(3) . .
C45 C50 C49 120.9(3) . .
C48 C49 C50 120.2(3) . .
C46 C47 C48 120.2(3) . .
C49 C48 O5 125.8(4) . .
C49 C48 C47 119.1(3) . .
O5 C48 C47 115.0(3) . .
C47 C46 C45 121.3(4) . .
C53 C52 C51 113.9(3) . .
C52 C53 C54 114.1(3) . .
O5 C51 C52 107.8(3) . .
C57 C58 C59 119.2(4) . .
C55 C54 C53 115.3(4) . .
C57 C56 C55 115.5(4) . .
C54 C55 C56 115.9(4) . .
C58 C59 C60 118.5(4) . .
C58 C57 C56 118.3(4) . .
C30 O6 C33 117.8(2) . .
C7 O2 N2 105.8(2) . .
C12 O4 C15 119.1(3) . .
C43 O3 N5 105.8(2) . .
C26 N4 O1 103.8(2) . .
C48 O5 C51 118.8(3) . .
C25 O1 N4 105.9(2) . .
C25 N3 C26 103.3(3) . .
C43 N6 C44 103.0(3) . .
C8 N2 O2 103.2(2) . .
C7 N1 C8 102.6(3) . .
C44 N5 O3 103.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 C4 1.382(4) .
C5 C6 1.395(4) .
C5 C25 1.459(4) .
C1 C2 1.388(4) .
C1 C6 1.395(4) .
C1 C43 1.460(4) .
C8 N2 1.305(4) .
C8 N1 1.382(4) .
C8 C9 1.465(4) .
C3 C2 1.389(4) .
C3 C4 1.408(4) .
C3 C7 1.471(4) .
C7 N1 1.294(4) .
C7 O2 1.345(3) .
C9 C14 1.385(4) .
C9 C10 1.387(4) .
C12 O4 1.362(4) .
C12 C13 1.379(4) .
C12 C11 1.390(4) .
C13 C14 1.381(4) .
C11 C10 1.373(4) .
C17 C16 1.478(5) .
C17 C18 1.513(5) .
C15 O4 1.440(4) .
C15 C16 1.494(5) .
C21 C20 1.427(7) .
C21 C22 1.499(8) .
C19 C18 1.493(6) .
C19 C20 1.496(6) .
C22 C23 1.349(8) .
C23 C24 1.391(8) .
C26 N4 1.311(4) .
C26 N3 1.390(3) .
C26 C27 1.458(4) .
C27 C28 1.379(4) .
C27 C32 1.388(4) .
C30 O6 1.366(3) .
C30 C29 1.387(4) .
C30 C31 1.394(4) .
C28 C29 1.376(4) .
C25 N3 1.296(4) .
C25 O1 1.344(3) .
C31 C32 1.372(4) .
C33 O6 1.436(3) .
C33 C34 1.499(4) .
C35 C36 1.509(4) .
C35 C34 1.524(4) .
C37 C36 1.514(4) .
C37 C38 1.524(4) .
C38 C39 1.517(4) .
C39 C40 1.526(4) .
C40 C41 1.498(4) .
C41 C42 1.524(5) .
C45 C50 1.369(4) .
C45 C46 1.379(4) .
C45 C44 1.472(4) .
C44 N5 1.300(4) .
C44 N6 1.378(4) .
C43 N6 1.294(4) .
C43 O3 1.338(4) .
C50 C49 1.390(4) .
C49 C48 1.368(4) .
C47 C46 1.369(5) .
C47 C48 1.381(5) .
C48 O5 1.371(4) .
C52 C53 1.498(5) .
C52 C51 1.504(5) .
C53 C54 1.527(5) .
C51 O5 1.422(4) .
C58 C57 1.451(5) .
C58 C59 1.465(5) .
C54 C55 1.476(5) .
C56 C57 1.508(5) .
C56 C55 1.513(5) .
C59 C60 1.467(6) .
O2 N2 1.424(3) .
O3 N5 1.420(3) .
N4 O1 1.427(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339105
