#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/16/7151669.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_7151669
loop_
_publ_author_name
'Xu, Zhikai'
'Jiang, Lasheng'
'Feng, Yahui'
'Zhang, Suhui'
'Liang, Jidong'
'Pan, Shaowu'
'Yang, Yu'
'Yang, Dengke'
'Cai, Yuepeng'
_publ_section_title
;
 One-pot synthesis of donor-acceptor [2]rotaxanes based on
 cryptand-paraquat recognition motif.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1237
_journal_page_last               1243
_journal_paper_doi               10.1039/C0OB00629G
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C56 H68 F12 N2 O10 P2'
_chemical_formula_weight         1219.06
_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                112.152(10)
_cell_angle_beta                 92.063(12)
_cell_angle_gamma                104.255(12)
_cell_formula_units_Z            2
_cell_length_a                   13.672(11)
_cell_length_b                   14.541(11)
_cell_length_c                   16.402(12)
_cell_measurement_temperature    298(2)
_cell_volume                     2897(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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1026
_diffrn_reflns_av_sigmaI/netI    0.3330
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15071
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10446
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.3528
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1157P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.3432
_reflns_number_gt                2457
_reflns_number_total             10446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00629G.TXT
_cod_data_source_block           xuhyxmerbenpara
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151669
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
O1 O 0.7150(5) 0.4432(5) 0.4642(4) 0.064(2) Uani 1 1 d . . .
O2 O 0.5029(5) 0.3461(5) 0.4048(4) 0.064(2) Uani 1 1 d . . .
O3 O 0.3878(5) 0.4072(5) 0.3016(4) 0.0584(19) Uani 1 1 d . . .
O4 O 0.4428(6) 0.4042(5) 0.1304(4) 0.064(2) Uani 1 1 d . . .
O5 O 0.6507(6) 0.7068(7) 0.1148(5) 0.082(2) Uani 1 1 d . . .
O6 O 0.8669(7) 0.8007(7) 0.1607(6) 0.103(3) Uani 1 1 d . . .
O7 O 0.9928(6) 0.8153(8) 0.3132(7) 0.116(3) Uani 1 1 d . . .
O8 O 0.9677(5) 0.6765(6) 0.4033(5) 0.076(2) Uani 1 1 d . . .
O9 O 0.8207(7) 0.3999(6) 0.0280(5) 0.095(3) Uani 1 1 d . . .
O10 O 0.9802(5) 0.2754(6) 0.2545(5) 0.081(2) Uani 1 1 d . . .
C41 C 0.6305(10) 0.6004(11) 0.0879(7) 0.067(3) Uani 1 1 d . . .
C30 C 0.9551(9) 0.4128(10) 0.3792(7) 0.061(3) Uani 1 1 d . . .
C50 C 1.0385(9) 0.2056(10) 0.2134(8) 0.099(4) Uani 1 1 d . . .
H50A H 1.0199 0.1464 0.2294 0.119 Uiso 1 1 calc R . .
H50B H 1.1105 0.2400 0.2346 0.119 Uiso 1 1 calc R . .
C39 C 0.6635(10) 0.4367(13) 0.0211(7) 0.073(4) Uani 1 1 d . . .
C37 C 0.5225(8) 0.4542(10) 0.0991(6) 0.054(3) Uani 1 1 d . . .
C35 C 0.3223(8) 0.3997(8) 0.2287(6) 0.065(3) Uani 1 1 d . . .
H35A H 0.2651 0.4259 0.2497 0.078 Uiso 1 1 calc R . .
H35B H 0.2958 0.3281 0.1873 0.078 Uiso 1 1 calc R . .
C36 C 0.3821(7) 0.4618(8) 0.1839(6) 0.059(3) Uani 1 1 d . . .
H36A H 0.3365 0.4771 0.1473 0.070 Uiso 1 1 calc R . .
H36B H 0.4252 0.5267 0.2279 0.070 Uiso 1 1 calc R . .
C28 C 0.8084(8) 0.4613(9) 0.4363(6) 0.056(3) Uani 1 1 d . . .
C42 C 0.5457(8) 0.5585(10) 0.1178(6) 0.058(3) Uani 1 1 d . . .
H42 H 0.5054 0.5988 0.1494 0.070 Uiso 1 1 calc R . .
C27 C 0.8481(7) 0.5579(9) 0.4362(6) 0.054(3) Uani 1 1 d . . .
H27 H 0.8140 0.6083 0.4579 0.064 Uiso 1 1 calc R . .
C29 C 0.8631(9) 0.3865(8) 0.4086(6) 0.061(3) Uani 1 1 d . . .
H29 H 0.8379 0.3217 0.4101 0.073 Uiso 1 1 calc R . .
C33 C 0.4054(8) 0.3559(8) 0.4233(6) 0.064(3) Uani 1 1 d . . .
H33A H 0.4113 0.4246 0.4674 0.077 Uiso 1 1 calc R . .
H33B H 0.3735 0.3060 0.4472 0.077 Uiso 1 1 calc R . .
C25 C 0.9927(8) 0.5078(10) 0.3739(6) 0.063(3) Uani 1 1 d . . .
H25 H 1.0528 0.5225 0.3506 0.076 Uiso 1 1 calc R . .
C31 C 0.6643(8) 0.3407(8) 0.4556(7) 0.064(3) Uani 1 1 d . . .
H31A H 0.7000 0.3223 0.4967 0.077 Uiso 1 1 calc R . .
H31B H 0.6622 0.2912 0.3956 0.077 Uiso 1 1 calc R . .
C56 C 0.7310(10) 0.3749(11) -0.0295(7) 0.103(5) Uani 1 1 d . . .
H56A H 0.6967 0.3016 -0.0507 0.123 Uiso 1 1 calc R . .
H56B H 0.7469 0.3913 -0.0805 0.123 Uiso 1 1 calc R . .
C38 C 0.5820(9) 0.3944(9) 0.0495(6) 0.066(3) Uani 1 1 d . . .
H38 H 0.5643 0.3238 0.0361 0.079 Uiso 1 1 calc R . .
C40 C 0.6910(9) 0.5420(13) 0.0404(7) 0.077(4) Uani 1 1 d . . .
H40 H 0.7489 0.5726 0.0217 0.092 Uiso 1 1 calc R . .
C51 C 1.0198(12) 0.1709(11) 0.1169(9) 0.118(5) Uani 1 1 d . . .
H51A H 0.9471 0.1390 0.0976 0.142 Uiso 1 1 calc R . .
H51B H 1.0538 0.1176 0.0906 0.142 Uiso 1 1 calc R . .
C45 C 0.9616(11) 0.8692(10) 0.2000(9) 0.101(4) Uani 1 1 d . . .
H45A H 0.9531 0.9309 0.2464 0.121 Uiso 1 1 calc R . .
H45B H 0.9953 0.8894 0.1559 0.121 Uiso 1 1 calc R . .
C26 C 0.9392(8) 0.5795(10) 0.4038(6) 0.057(3) Uani 1 1 d . . .
C47 C 1.0683(10) 0.8112(10) 0.3717(9) 0.104(4) Uani 1 1 d . . .
H47A H 1.0650 0.8563 0.4321 0.124 Uiso 1 1 calc R . .
H47B H 1.1350 0.8370 0.3573 0.124 Uiso 1 1 calc R . .
C34 C 0.3422(7) 0.3379(8) 0.3411(6) 0.062(3) Uani 1 1 d . . .
H34A H 0.3324 0.2672 0.2990 0.074 Uiso 1 1 calc R . .
H34B H 0.2758 0.3465 0.3546 0.074 Uiso 1 1 calc R . .
C49 C 1.0107(8) 0.3317(9) 0.3459(7) 0.071(3) Uani 1 1 d . . .
H49A H 1.0836 0.3643 0.3576 0.086 Uiso 1 1 calc R . .
H49B H 0.9957 0.2856 0.3766 0.086 Uiso 1 1 calc R . .
C48 C 1.0568(8) 0.7050(10) 0.3672(8) 0.090(4) Uani 1 1 d . . .
H48A H 1.0511 0.6570 0.3059 0.108 Uiso 1 1 calc R . .
H48B H 1.1157 0.7035 0.4009 0.108 Uiso 1 1 calc R . .
C43 C 0.7134(10) 0.7604(11) 0.0693(8) 0.100(4) Uani 1 1 d . . .
H43A H 0.7391 0.7119 0.0227 0.119 Uiso 1 1 calc R . .
H43B H 0.6726 0.7897 0.0417 0.119 Uiso 1 1 calc R . .
C55 C 0.8940(13) 0.3572(13) -0.0229(10) 0.145(6) Uani 1 1 d . . .
H55A H 0.9129 0.3905 -0.0636 0.174 Uiso 1 1 calc R . .
H55B H 0.8635 0.2839 -0.0580 0.174 Uiso 1 1 calc R . .
C32 C 0.5597(8) 0.3398(8) 0.4760(6) 0.060(3) Uani 1 1 d . . .
H32A H 0.5273 0.2766 0.4833 0.073 Uiso 1 1 calc R . .
H32B H 0.5619 0.3980 0.5309 0.073 Uiso 1 1 calc R . .
C46 C 1.0269(10) 0.8236(12) 0.2391(9) 0.116(5) Uani 1 1 d . . .
H46A H 1.0258 0.7557 0.1959 0.140 Uiso 1 1 calc R . .
H46B H 1.0968 0.8670 0.2540 0.140 Uiso 1 1 calc R . .
C53 C 0.9799(17) 0.3055(19) 0.0741(15) 0.211(8) Uani 1 1 d U . .
H53A H 0.9169 0.2513 0.0457 0.253 Uiso 1 1 calc R . .
H53B H 0.9701 0.3422 0.1349 0.253 Uiso 1 1 calc R . .
C52 C 1.0545(13) 0.2544(16) 0.0795(11) 0.164(8) Uani 1 1 d . . .
H52A H 1.1157 0.3054 0.1170 0.196 Uiso 1 1 calc R . .
H52B H 1.0720 0.2224 0.0206 0.196 Uiso 1 1 calc R . .
C44 C 0.7972(11) 0.8412(10) 0.1292(8) 0.095(4) Uani 1 1 d . . .
H44A H 0.8319 0.8829 0.0989 0.114 Uiso 1 1 calc R . .
H44B H 0.7718 0.8856 0.1792 0.114 Uiso 1 1 calc R . .
N1 N 0.6491(8) 0.1674(7) 0.1741(5) 0.060(2) Uani 1 1 d . . .
N2 N 0.7048(7) 0.6945(7) 0.3212(5) 0.054(2) Uani 1 1 d . . .
C1 C 0.7804(15) 0.9198(11) 0.6385(9) 0.102(5) Uani 1 1 d . . .
H1 H 0.7951 0.9441 0.7000 0.122 Uiso 1 1 calc R . .
C2 C 0.6956(13) 0.9239(10) 0.6033(11) 0.094(5) Uani 1 1 d . . .
H2 H 0.6499 0.9493 0.6402 0.113 Uiso 1 1 calc R . .
C3 C 0.6715(8) 0.8908(9) 0.5111(9) 0.073(3) Uani 1 1 d . . .
H3 H 0.6122 0.8967 0.4865 0.087 Uiso 1 1 calc R . .
C4 C 0.7380(10) 0.8496(8) 0.4588(7) 0.057(3) Uani 1 1 d . . .
C5 C 0.8266(10) 0.8474(9) 0.4974(9) 0.090(4) Uani 1 1 d . . .
H5 H 0.8736 0.8226 0.4619 0.108 Uiso 1 1 calc R . .
C6 C 0.8474(12) 0.8811(11) 0.5873(11) 0.114(5) Uani 1 1 d . . .
H6 H 0.9072 0.8774 0.6131 0.137 Uiso 1 1 calc R . .
C7 C 0.7161(8) 0.8083(8) 0.3586(6) 0.065(3) Uani 1 1 d . . .
H7A H 0.6539 0.8211 0.3411 0.077 Uiso 1 1 calc R . .
H7B H 0.7715 0.8430 0.3359 0.077 Uiso 1 1 calc R . .
C8 C 0.6306(8) 0.6324(9) 0.3448(6) 0.052(3) Uani 1 1 d . . .
H8 H 0.5875 0.6613 0.3829 0.062 Uiso 1 1 calc R . .
C9 C 0.6179(7) 0.5302(8) 0.3145(6) 0.045(3) Uani 1 1 d . . .
H9 H 0.5664 0.4886 0.3311 0.054 Uiso 1 1 calc R . .
C10 C 0.6822(7) 0.4873(8) 0.2581(6) 0.044(3) Uani 1 1 d . . .
C11 C 0.7561(7) 0.5498(9) 0.2350(6) 0.047(3) Uani 1 1 d . . .
H11 H 0.7997 0.5218 0.1970 0.057 Uiso 1 1 calc R . .
C12 C 0.7677(8) 0.6544(10) 0.2671(7) 0.062(3) Uani 1 1 d . . .
H12 H 0.8190 0.6969 0.2512 0.074 Uiso 1 1 calc R . .
C13 C 0.6701(8) 0.3755(8) 0.2258(6) 0.045(3) Uani 1 1 d . . .
C14 C 0.5786(8) 0.3069(9) 0.2202(6) 0.054(3) Uani 1 1 d . . .
H14 H 0.5218 0.3310 0.2346 0.064 Uiso 1 1 calc R . .
C15 C 0.5691(8) 0.2035(9) 0.1937(6) 0.056(3) Uani 1 1 d . . .
H15 H 0.5060 0.1582 0.1894 0.067 Uiso 1 1 calc R . .
C16 C 0.7374(9) 0.2316(11) 0.1759(7) 0.073(3) Uani 1 1 d . . .
H16 H 0.7921 0.2051 0.1582 0.088 Uiso 1 1 calc R . .
C17 C 0.7505(8) 0.3345(10) 0.2028(6) 0.060(3) Uani 1 1 d . . .
H17 H 0.8144 0.3778 0.2057 0.072 Uiso 1 1 calc R . .
C18 C 0.6413(9) 0.0596(8) 0.1609(7) 0.074(3) Uani 1 1 d . . .
H18A H 0.6876 0.0331 0.1208 0.089 Uiso 1 1 calc R . .
H18B H 0.5724 0.0161 0.1353 0.089 Uiso 1 1 calc R . .
C19 C 0.6685(11) 0.0590(8) 0.2501(7) 0.062(3) Uani 1 1 d . . .
C20 C 0.7689(11) 0.0861(9) 0.2869(9) 0.084(4) Uani 1 1 d . . .
H20 H 0.8207 0.0993 0.2542 0.101 Uiso 1 1 calc R . .
C21 C 0.7929(12) 0.0938(10) 0.3719(10) 0.105(5) Uani 1 1 d . . .
H21 H 0.8610 0.1135 0.3962 0.126 Uiso 1 1 calc R . .
C22 C 0.7207(15) 0.0735(10) 0.4200(9) 0.100(5) Uani 1 1 d . . .
H22 H 0.7383 0.0776 0.4768 0.120 Uiso 1 1 calc R . .
C23 C 0.6223(13) 0.0472(11) 0.3857(11) 0.100(5) Uani 1 1 d . . .
H23 H 0.5717 0.0350 0.4198 0.121 Uiso 1 1 calc R . .
C24 C 0.5948(10) 0.0377(8) 0.2983(9) 0.084(4) Uani 1 1 d . . .
H24 H 0.5264 0.0169 0.2742 0.101 Uiso 1 1 calc R . .
C54 C 0.9863(17) 0.3715(19) 0.0354(15) 0.212(8) Uani 1 1 d U . .
H54A H 1.0419 0.3670 0.0004 0.254 Uiso 1 1 calc R . .
H54B H 1.0040 0.4409 0.0816 0.254 Uiso 1 1 calc R . .
P2 P 0.7218(3) 0.9839(4) 0.9118(2) 0.0888(12) Uani 1 1 d . . .
P1 P 0.3645(3) 0.7589(3) 0.3168(2) 0.0853(11) Uani 1 1 d . . .
F12 F 0.7849(7) 0.9899(9) 0.9953(5) 0.177(4) Uani 1 1 d . . .
F2 F 0.2990(7) 0.7709(9) 0.3914(6) 0.182(4) Uani 1 1 d . . .
F7 F 0.6539(6) 0.9703(9) 0.8282(5) 0.183(4) Uani 1 1 d . . .
F3 F 0.4213(10) 0.7018(10) 0.3510(6) 0.219(6) Uani 1 1 d . . .
F10 F 0.8149(7) 1.0203(11) 0.8770(6) 0.233(6) Uani 1 1 d . . .
F8 F 0.6252(7) 0.9474(11) 0.9475(5) 0.231(6) Uani 1 1 d . . .
F5 F 0.3066(12) 0.8124(11) 0.2828(7) 0.259(7) Uani 1 1 d . . .
F4 F 0.4264(11) 0.7386(12) 0.2435(8) 0.261(7) Uani 1 1 d . . .
F11 F 0.7197(12) 1.0906(9) 0.9694(8) 0.247(6) Uani 1 1 d . . .
F6 F 0.2944(9) 0.6624(8) 0.2568(9) 0.241(6) Uani 1 1 d . . .
F1 F 0.4356(9) 0.8566(9) 0.3813(11) 0.282(8) Uani 1 1 d . . .
F9 F 0.7197(13) 0.8753(9) 0.8608(8) 0.278(7) 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
C28 O1 C31 118.9(8) . . ?
C33 O2 C32 112.2(7) . . ?
C35 O3 C34 112.7(7) . . ?
C37 O4 C36 119.1(8) . . ?
C41 O5 C43 121.2(10) . . ?
C45 O6 C44 115.5(11) . . ?
C46 O7 C47 113.3(10) . . ?
C26 O8 C48 118.6(9) . . ?
C56 O9 C55 108.9(10) . . ?
C49 O10 C50 114.1(9) . . ?
C42 C41 C40 122.4(12) . . ?
C42 C41 O5 112.6(12) . . ?
C40 C41 O5 124.8(13) . . ?
C29 C30 C25 122.0(10) . . ?
C29 C30 C49 117.8(11) . . ?
C25 C30 C49 120.0(11) . . ?
O10 C50 C51 110.0(10) . . ?
O10 C50 H50A 109.7 . . ?
C51 C50 H50A 109.6 . . ?
O10 C50 H50B 109.7 . . ?
C51 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C38 C39 C40 120.3(12) . . ?
C38 C39 C56 122.0(14) . . ?
C40 C39 C56 117.8(14) . . ?
C42 C37 O4 122.7(11) . . ?
C42 C37 C38 120.7(11) . . ?
O4 C37 C38 116.6(11) . . ?
O3 C35 C36 108.2(8) . . ?
O3 C35 H35A 110.1 . . ?
C36 C35 H35A 110.1 . . ?
O3 C35 H35B 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O4 C36 C35 108.5(8) . . ?
O4 C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
O4 C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
O1 C28 C27 116.4(10) . . ?
O1 C28 C29 123.2(11) . . ?
C27 C28 C29 120.4(10) . . ?
C41 C42 C37 117.2(11) . . ?
C41 C42 H42 121.4 . . ?
C37 C42 H42 121.4 . . ?
C28 C27 C26 119.5(10) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C30 C29 C28 117.9(10) . . ?
C30 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
O2 C33 C34 109.6(8) . . ?
O2 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
O2 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C26 C25 C30 118.5(10) . . ?
C26 C25 H25 120.8 . . ?
C30 C25 H25 120.8 . . ?
O1 C31 C32 107.2(8) . . ?
O1 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
O9 C56 C39 108.1(9) . . ?
O9 C56 H56A 110.1 . . ?
C39 C56 H56A 110.1 . . ?
O9 C56 H56B 110.1 . . ?
C39 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
C39 C38 C37 120.9(12) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C41 C40 C39 118.6(12) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C50 C51 C52 116.4(13) . . ?
C50 C51 H51A 108.2 . . ?
C52 C51 H51A 108.2 . . ?
C50 C51 H51B 108.2 . . ?
C52 C51 H51B 108.2 . . ?
H51A C51 H51B 107.3 . . ?
O6 C45 C46 112.1(11) . . ?
O6 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
O6 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
O8 C26 C25 124.7(10) . . ?
O8 C26 C27 113.7(10) . . ?
C25 C26 C27 121.5(11) . . ?
O7 C47 C48 112.8(11) . . ?
O7 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
O7 C47 H47B 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
O3 C34 C33 111.9(8) . . ?
O3 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
O3 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
O10 C49 C30 109.4(8) . . ?
O10 C49 H49A 109.8 . . ?
C30 C49 H49A 109.8 . . ?
O10 C49 H49B 109.8 . . ?
C30 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
O8 C48 C47 107.8(9) . . ?
O8 C48 H48A 110.1 . . ?
C47 C48 H48A 110.1 . . ?
O8 C48 H48B 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.5 . . ?
C44 C43 O5 111.2(10) . . ?
C44 C43 H43A 109.4 . . ?
O5 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
O5 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
O9 C55 C54 111.3(14) . . ?
O9 C55 H55A 109.4 . . ?
C54 C55 H55A 109.3 . . ?
O9 C55 H55B 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
O2 C32 C31 108.9(8) . . ?
O2 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
O2 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O7 C46 C45 110.2(11) . . ?
O7 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
O7 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C54 C53 C52 126(2) . . ?
C54 C53 H53A 105.9 . . ?
C52 C53 H53A 105.9 . . ?
C54 C53 H53B 106.0 . . ?
C52 C53 H53B 105.9 . . ?
H53A C53 H53B 106.2 . . ?
C53 C52 C51 113.8(16) . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52B 108.9 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
O6 C44 C43 111.3(11) . . ?
O6 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
O6 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C16 N1 C15 119.3(10) . . ?
C16 N1 C18 121.0(11) . . ?
C15 N1 C18 119.4(10) . . ?
C12 N2 C8 120.0(9) . . ?
C12 N2 C7 121.1(10) . . ?
C8 N2 C7 118.9(9) . . ?
C2 C1 C6 121.1(15) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C1 C2 C3 121.5(14) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 117.7(12) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.2 . . ?
C5 C4 C3 119.5(11) . . ?
C5 C4 C7 119.3(11) . . ?
C3 C4 C7 121.2(12) . . ?
C4 C5 C6 120.9(12) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.3(14) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N2 C7 C4 108.7(8) . . ?
N2 C7 H7A 110.0 . . ?
C4 C7 H7A 110.0 . . ?
N2 C7 H7B 110.0 . . ?
C4 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 N2 121.5(10) . . ?
C9 C8 H8 119.2 . . ?
N2 C8 H8 119.3 . . ?
C8 C9 C10 119.2(10) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 118.9(10) . . ?
C11 C10 C13 121.5(10) . . ?
C9 C10 C13 119.6(10) . . ?
C10 C11 C12 120.8(10) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
N2 C12 C11 119.6(10) . . ?
N2 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C17 116.3(10) . . ?
C14 C13 C10 121.7(10) . . ?
C17 C13 C10 122.0(10) . . ?
C15 C14 C13 121.2(10) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
N1 C15 C14 120.6(10) . . ?
N1 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N1 C16 C17 122.0(11) . . ?
N1 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C13 120.5(10) . . ?
C16 C17 H17 119.8 . . ?
C13 C17 H17 119.8 . . ?
N1 C18 C19 107.7(8) . . ?
N1 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
N1 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C24 C19 C20 118.5(11) . . ?
C24 C19 C18 120.4(13) . . ?
C20 C19 C18 121.0(12) . . ?
C21 C20 C19 120.4(13) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 121.5(15) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.4(14) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.7(14) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 119.5(13) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C53 C54 C55 116(2) . . ?
C53 C54 H54A 108.4 . . ?
C55 C54 H54A 108.2 . . ?
C53 C54 H54B 108.1 . . ?
C55 C54 H54B 108.1 . . ?
H54A C54 H54B 107.3 . . ?
F10 P2 F9 90.9(8) . . ?
F10 P2 F11 93.5(8) . . ?
F9 P2 F11 174.9(8) . . ?
F10 P2 F8 179.3(9) . . ?
F9 P2 F8 89.7(9) . . ?
F11 P2 F8 86.0(7) . . ?
F10 P2 F7 91.2(5) . . ?
F9 P2 F7 84.6(7) . . ?
F11 P2 F7 98.0(7) . . ?
F8 P2 F7 88.5(5) . . ?
F10 P2 F12 91.9(6) . . ?
F9 P2 F12 92.5(7) . . ?
F11 P2 F12 84.7(6) . . ?
F8 P2 F12 88.5(5) . . ?
F7 P2 F12 175.8(7) . . ?
F6 P1 F5 88.0(8) . . ?
F6 P1 F4 83.2(8) . . ?
F5 P1 F4 94.6(6) . . ?
F6 P1 F1 177.8(9) . . ?
F5 P1 F1 93.3(8) . . ?
F4 P1 F1 98.5(9) . . ?
F6 P1 F3 90.6(7) . . ?
F5 P1 F3 178.5(9) . . ?
F4 P1 F3 85.9(6) . . ?
F1 P1 F3 88.0(8) . . ?
F6 P1 F2 93.6(8) . . ?
F5 P1 F2 88.4(6) . . ?
F4 P1 F2 175.5(8) . . ?
F1 P1 F2 84.7(7) . . ?
F3 P1 F2 91.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C28 1.371(11) . ?
O1 C31 1.431(10) . ?
O2 C33 1.407(10) . ?
O2 C32 1.422(10) . ?
O3 C35 1.422(10) . ?
O3 C34 1.427(10) . ?
O4 C37 1.382(11) . ?
O4 C36 1.415(9) . ?
O5 C41 1.390(12) . ?
O5 C43 1.434(11) . ?
O6 C45 1.380(13) . ?
O6 C44 1.412(13) . ?
O7 C46 1.353(12) . ?
O7 C47 1.412(13) . ?
O8 C26 1.370(11) . ?
O8 C48 1.412(11) . ?
O9 C56 1.402(12) . ?
O9 C55 1.435(13) . ?
O10 C49 1.397(10) . ?
O10 C50 1.430(11) . ?
C41 C42 1.368(13) . ?
C41 C40 1.379(14) . ?
C30 C29 1.381(12) . ?
C30 C25 1.388(13) . ?
C30 C49 1.500(13) . ?
C50 C51 1.460(14) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C39 C38 1.324(14) . ?
C39 C40 1.389(15) . ?
C39 C56 1.500(14) . ?
C37 C42 1.379(13) . ?
C37 C38 1.394(13) . ?
C35 C36 1.485(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C28 C27 1.376(12) . ?
C28 C29 1.414(12) . ?
C42 H42 0.9300 . ?
C27 C26 1.383(12) . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C33 C34 1.473(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C25 C26 1.371(12) . ?
C25 H25 0.9300 . ?
C31 C32 1.478(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C38 H38 0.9300 . ?
C40 H40 0.9300 . ?
C51 C52 1.541(18) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C45 C46 1.491(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C47 C48 1.486(14) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C43 C44 1.429(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C55 C54 1.48(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C53 C54 1.32(2) . ?
C53 C52 1.42(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
N1 C16 1.324(12) . ?
N1 C15 1.325(11) . ?
N1 C18 1.475(11) . ?
N2 C12 1.334(11) . ?
N2 C8 1.354(11) . ?
N2 C7 1.497(11) . ?
C1 C2 1.302(17) . ?
C1 C6 1.347(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.402(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(14) . ?
C4 C7 1.510(12) . ?
C5 C6 1.361(15) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.340(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.352(11) . ?
C10 C13 1.469(12) . ?
C11 C12 1.373(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.370(12) . ?
C13 C17 1.376(12) . ?
C14 C15 1.369(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.353(13) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.500(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.351(13) . ?
C19 C20 1.378(15) . ?
C20 C21 1.375(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.331(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.342(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.415(16) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
P2 F10 1.474(8) . ?
P2 F9 1.475(10) . ?
P2 F11 1.490(11) . ?
P2 F8 1.521(9) . ?
P2 F7 1.546(8) . ?
P2 F12 1.556(8) . ?
P1 F6 1.444(10) . ?
P1 F5 1.464(9) . ?
P1 F4 1.476(8) . ?
P1 F1 1.481(11) . ?
P1 F3 1.498(8) . ?
P1 F2 1.524(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C43 O5 C41 C42 -159.8(9) . . . . ?
C43 O5 C41 C40 23.6(15) . . . . ?
C49 O10 C50 C51 -165.4(11) . . . . ?
C36 O4 C37 C42 0.0(12) . . . . ?
C36 O4 C37 C38 177.7(8) . . . . ?
C34 O3 C35 C36 -171.1(8) . . . . ?
C37 O4 C36 C35 -164.6(7) . . . . ?
O3 C35 C36 O4 78.2(9) . . . . ?
C31 O1 C28 C27 172.5(8) . . . . ?
C31 O1 C28 C29 -7.5(13) . . . . ?
C40 C41 C42 C37 0.5(15) . . . . ?
O5 C41 C42 C37 -176.3(8) . . . . ?
O4 C37 C42 C41 175.8(8) . . . . ?
C38 C37 C42 C41 -1.8(14) . . . . ?
O1 C28 C27 C26 -176.1(8) . . . . ?
C29 C28 C27 C26 4.0(14) . . . . ?
C25 C30 C29 C28 -2.0(15) . . . . ?
C49 C30 C29 C28 -177.2(9) . . . . ?
O1 C28 C29 C30 178.0(9) . . . . ?
C27 C28 C29 C30 -2.0(14) . . . . ?
C32 O2 C33 C34 -167.0(8) . . . . ?
C29 C30 C25 C26 3.9(15) . . . . ?
C49 C30 C25 C26 179.0(9) . . . . ?
C28 O1 C31 C32 -170.6(8) . . . . ?
C55 O9 C56 C39 -169.2(11) . . . . ?
C38 C39 C56 O9 -105.1(13) . . . . ?
C40 C39 C56 O9 72.7(13) . . . . ?
C40 C39 C38 C37 0.0(16) . . . . ?
C56 C39 C38 C37 177.7(9) . . . . ?
C42 C37 C38 C39 1.7(15) . . . . ?
O4 C37 C38 C39 -176.1(8) . . . . ?
C42 C41 C40 C39 1.1(16) . . . . ?
O5 C41 C40 C39 177.5(10) . . . . ?
C38 C39 C40 C41 -1.3(16) . . . . ?
C56 C39 C40 C41 -179.2(9) . . . . ?
O10 C50 C51 C52 64.7(16) . . . . ?
C44 O6 C45 C46 174.5(10) . . . . ?
C48 O8 C26 C25 2.0(15) . . . . ?
C48 O8 C26 C27 -176.8(9) . . . . ?
C30 C25 C26 O8 179.4(9) . . . . ?
C30 C25 C26 C27 -1.9(15) . . . . ?
C28 C27 C26 O8 176.8(8) . . . . ?
C28 C27 C26 C25 -2.0(15) . . . . ?
C46 O7 C47 C48 -103.2(13) . . . . ?
C35 O3 C34 C33 -172.6(8) . . . . ?
O2 C33 C34 O3 -57.4(11) . . . . ?
C50 O10 C49 C30 171.8(10) . . . . ?
C29 C30 C49 O10 90.2(11) . . . . ?
C25 C30 C49 O10 -85.2(12) . . . . ?
C26 O8 C48 C47 178.0(9) . . . . ?
O7 C47 C48 O8 -68.9(13) . . . . ?
C41 O5 C43 C44 -123.9(12) . . . . ?
C56 O9 C55 C54 -174.0(14) . . . . ?
C33 O2 C32 C31 -174.2(8) . . . . ?
O1 C31 C32 O2 71.6(10) . . . . ?
C47 O7 C46 C45 -157.2(11) . . . . ?
O6 C45 C46 O7 -72.0(15) . . . . ?
C54 C53 C52 C51 -172(2) . . . . ?
C50 C51 C52 C53 -88(2) . . . . ?
C45 O6 C44 C43 164.2(11) . . . . ?
O5 C43 C44 O6 68.0(14) . . . . ?
C6 C1 C2 C3 -2(2) . . . . ?
C1 C2 C3 C4 2.9(19) . . . . ?
C2 C3 C4 C5 -3.6(16) . . . . ?
C2 C3 C4 C7 177.7(10) . . . . ?
C3 C4 C5 C6 3.2(18) . . . . ?
C7 C4 C5 C6 -178.0(11) . . . . ?
C2 C1 C6 C5 1(2) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C12 N2 C7 C4 -118.5(10) . . . . ?
C8 N2 C7 C4 60.0(12) . . . . ?
C5 C4 C7 N2 65.2(13) . . . . ?
C3 C4 C7 N2 -116.1(10) . . . . ?
C12 N2 C8 C9 -0.4(14) . . . . ?
C7 N2 C8 C9 -179.0(9) . . . . ?
N2 C8 C9 C10 0.2(14) . . . . ?
C8 C9 C10 C11 -0.1(13) . . . . ?
C8 C9 C10 C13 178.9(8) . . . . ?
C9 C10 C11 C12 0.2(13) . . . . ?
C13 C10 C11 C12 -178.8(9) . . . . ?
C8 N2 C12 C11 0.5(14) . . . . ?
C7 N2 C12 C11 179.0(9) . . . . ?
C10 C11 C12 N2 -0.4(14) . . . . ?
C11 C10 C13 C14 -155.7(9) . . . . ?
C9 C10 C13 C14 25.2(13) . . . . ?
C11 C10 C13 C17 26.8(13) . . . . ?
C9 C10 C13 C17 -152.2(9) . . . . ?
C17 C13 C14 C15 0.5(14) . . . . ?
C10 C13 C14 C15 -177.1(8) . . . . ?
C16 N1 C15 C14 -3.5(15) . . . . ?
C18 N1 C15 C14 169.5(9) . . . . ?
C13 C14 C15 N1 1.0(15) . . . . ?
C15 N1 C16 C17 4.4(16) . . . . ?
C18 N1 C16 C17 -168.5(10) . . . . ?
N1 C16 C17 C13 -2.8(17) . . . . ?
C14 C13 C17 C16 0.3(14) . . . . ?
C10 C13 C17 C16 177.9(9) . . . . ?
C16 N1 C18 C19 85.2(12) . . . . ?
C15 N1 C18 C19 -87.6(12) . . . . ?
N1 C18 C19 C24 95.5(12) . . . . ?
N1 C18 C19 C20 -80.6(13) . . . . ?
C24 C19 C20 C21 -1.7(17) . . . . ?
C18 C19 C20 C21 174.5(11) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C20 C19 C24 C23 2.2(16) . . . . ?
C18 C19 C24 C23 -174.0(11) . . . . ?
C22 C23 C24 C19 -2.4(19) . . . . ?
C52 C53 C54 C55 135(2) . . . . ?
O9 C55 C54 C53 80(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190569
