#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/02/4300240.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_4300240
loop_
_publ_author_name
'Maarten B. Dinger'
'Michael J. Scott'
_publ_section_title
;
Alkali Salts of C3-Symmetric, Linked Aryloxides: Selective Binding of
Substrates with Metal Aggregates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1238
_journal_page_last               1254
_journal_paper_doi               10.1021/ic991309q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C150 H216 Na6 O13'
_chemical_formula_weight         2365.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.1720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.3501(8)
_cell_length_b                   20.4710(9)
_cell_length_c                   19.9503(9)
_cell_measurement_temperature    173(2)
_cell_volume                     7325.8(6)
_computing_cell_refinement       'Bruker AXS Smart'
_computing_data_collection       'Bruker AXS Smart'
_computing_data_reduction        'Bruker AXS Saint'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens CCD'
_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  0.1151
_diffrn_reflns_av_sigmaI/netI    0.1704
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43510
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2572
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         14975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=3D1/[σ²(Fo²)+(0.1250P)²+0.0000P] where P=3D(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2582
_reflns_number_gt                6376
_reflns_number_total             14975
_reflns_threshold_expression     >2sigma(I)
_cod_original_cell_volume        7325.7(6)
_cod_database_code               4300240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_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
Na1 Na 0.10507(9) 0.58226(8) 0.05209(8) 0.0287(4) Uani 1 1 d . . .
Na2 Na -0.02903(9) 0.51501(8) -0.12883(8) 0.0303(4) Uani 1 1 d . . .
Na3 Na 0.05648(9) 0.38541(8) 0.02044(8) 0.0283(4) Uani 1 1 d . . .
O1 O 0.12712(15) 0.47461(13) 0.07843(13) 0.0223(7) Uani 1 1 d . . .
O3 O 0.00133(15) 0.40715(14) -0.09211(13) 0.0230(7) Uani 1 1 d . . .
O2 O 0.04287(15) 0.59443(13) -0.06522(14) 0.0227(7) Uani 1 1 d . . .
C1 C 0.1351(2) 0.48201(18) -0.0621(2) 0.0172(9) Uani 1 1 d . . .
H1A H 0.0907 0.4872 -0.0425 0.021 Uiso 1 1 calc R . .
C2 C 0.1920(2) 0.44426(18) -0.0087(2) 0.0180(9) Uani 1 1 d . . .
C3 C 0.1859(2) 0.44593(19) 0.0610(2) 0.0196(9) Uani 1 1 d . . .
C4 C 0.2420(2) 0.4127(2) 0.1097(2) 0.0222(9) Uani 1 1 d . . .
C5 C 0.2394(2) 0.4117(2) 0.1865(2) 0.0282(10) Uani 1 1 d . . .
C6 C 0.1690(3) 0.3752(2) 0.1956(2) 0.0350(12) Uani 1 1 d . . .
H6A H 0.1256 0.3979 0.1713 0.053 Uiso 1 1 calc R . .
H6B H 0.1679 0.3733 0.2435 0.053 Uiso 1 1 calc R . .
H6C H 0.1695 0.3317 0.1778 0.053 Uiso 1 1 calc R . .
C7 C 0.3062(3) 0.3747(3) 0.2307(2) 0.0490(15) Uani 1 1 d . . .
H7A H 0.3012 0.3742 0.2776 0.074 Uiso 1 1 calc R . .
H7B H 0.3518 0.3963 0.2275 0.074 Uiso 1 1 calc R . .
H7C H 0.3071 0.3307 0.2143 0.074 Uiso 1 1 calc R . .
C8 C 0.2415(3) 0.4812(2) 0.2150(2) 0.0378(12) Uani 1 1 d . . .
H8A H 0.2004 0.5058 0.1893 0.057 Uiso 1 1 calc R . .
H8B H 0.2875 0.5019 0.2114 0.057 Uiso 1 1 calc R . .
H8C H 0.2379 0.4797 0.2623 0.057 Uiso 1 1 calc R . .
C9 C 0.2981(2) 0.3802(2) 0.0863(2) 0.0252(10) Uani 1 1 d . . .
H9A H 0.3347 0.3593 0.1186 0.030 Uiso 1 1 calc R . .
C10 C 0.3036(2) 0.37663(19) 0.0178(2) 0.0218(9) Uani 1 1 d . . .
C11 C 0.3678(2) 0.3419(2) -0.0066(2) 0.0267(10) Uani 1 1 d . . .
C12 C 0.4119(3) 0.2964(3) 0.0481(3) 0.0467(14) Uani 1 1 d . . .
H12A H 0.4498 0.2745 0.0301 0.070 Uiso 1 1 calc R . .
H12B H 0.3788 0.2647 0.0610 0.070 Uiso 1 1 calc R . .
H12C H 0.4347 0.3216 0.0876 0.070 Uiso 1 1 calc R . .
C13 C 0.4208(3) 0.3930(3) -0.0247(3) 0.0476(14) Uani 1 1 d . . .
H13A H 0.4615 0.3716 -0.0389 0.071 Uiso 1 1 calc R . .
H13B H 0.4396 0.4196 0.0147 0.071 Uiso 1 1 calc R . .
H13C H 0.3946 0.4199 -0.0614 0.071 Uiso 1 1 calc R . .
C14 C 0.3385(3) 0.3009(2) -0.0697(3) 0.0440(13) Uani 1 1 d . . .
H14A H 0.3796 0.2815 -0.0854 0.066 Uiso 1 1 calc R . .
H14B H 0.3105 0.3280 -0.1052 0.066 Uiso 1 1 calc R . .
H14C H 0.3068 0.2670 -0.0585 0.066 Uiso 1 1 calc R . .
C15 C 0.2492(2) 0.40952(19) -0.0283(2) 0.0224(9) Uani 1 1 d . . .
H15A H 0.2510 0.4084 -0.0745 0.027 Uiso 1 1 calc R . .
C16 C 0.1611(2) 0.55099(19) -0.07475(19) 0.0192(9) Uani 1 1 d . . .
C17 C 0.1103(2) 0.60384(19) -0.0789(2) 0.0204(9) Uani 1 1 d . . .
C18 C 0.1352(2) 0.6674(2) -0.0948(2) 0.0232(10) Uani 1 1 d . . .
C19 C 0.0850(2) 0.7277(2) -0.0973(2) 0.0289(11) Uani 1 1 d . . .
C20 C 0.1208(3) 0.7899(2) -0.1197(3) 0.0455(14) Uani 1 1 d . . .
H20A H 0.0867 0.8258 -0.1222 0.068 Uiso 1 1 calc R . .
H20B H 0.1323 0.7830 -0.1640 0.068 Uiso 1 1 calc R . .
H20C H 0.1658 0.7997 -0.0870 0.068 Uiso 1 1 calc R . .
C21 C 0.0108(2) 0.7180(2) -0.1486(2) 0.0354(12) Uani 1 1 d . . .
H21A H -0.0138 0.6798 -0.1363 0.053 Uiso 1 1 calc R . .
H21B H 0.0201 0.7127 -0.1939 0.053 Uiso 1 1 calc R . .
H21C H -0.0204 0.7555 -0.1478 0.053 Uiso 1 1 calc R . .
C22 C 0.0711(3) 0.7411(2) -0.0254(2) 0.0363(12) Uani 1 1 d . . .
H22A H 0.0470 0.7040 -0.0102 0.055 Uiso 1 1 calc R . .
H22B H 0.0399 0.7789 -0.0267 0.055 Uiso 1 1 calc R . .
H22C H 0.1179 0.7488 0.0058 0.055 Uiso 1 1 calc R . .
C23 C 0.2073(2) 0.6739(2) -0.1051(2) 0.0242(10) Uani 1 1 d . . .
H23A H 0.2228 0.7150 -0.1162 0.029 Uiso 1 1 calc R . .
C24 C 0.2583(2) 0.6221(2) -0.0996(2) 0.0244(10) Uani 1 1 d . . .
C25 C 0.3368(2) 0.6343(2) -0.1123(2) 0.0316(11) Uani 1 1 d . . .
C26 C 0.3846(3) 0.5748(3) -0.1006(3) 0.0608(18) Uani 1 1 d . . .
H26A H 0.3624 0.5410 -0.1317 0.091 Uiso 1 1 calc R . .
H26B H 0.3888 0.5600 -0.0543 0.091 Uiso 1 1 calc R . .
H26C H 0.4332 0.5850 -0.1083 0.091 Uiso 1 1 calc R . .
C27 C 0.3751(3) 0.6879(3) -0.0619(3) 0.0532(15) Uani 1 1 d . . .
H27A H 0.4224 0.6988 -0.0721 0.080 Uiso 1 1 calc R . .
H27B H 0.3824 0.6719 -0.0157 0.080 Uiso 1 1 calc R . .
H27C H 0.3441 0.7261 -0.0666 0.080 Uiso 1 1 calc R . .
C28 C 0.3313(3) 0.6602(3) -0.1848(3) 0.0550(16) Uani 1 1 d . . .
H28A H 0.3114 0.6269 -0.2173 0.082 Uiso 1 1 calc R . .
H28B H 0.3800 0.6725 -0.1908 0.082 Uiso 1 1 calc R . .
H28C H 0.2991 0.6977 -0.1919 0.082 Uiso 1 1 calc R . .
C29 C 0.2335(2) 0.5617(2) -0.0837(2) 0.0219(10) Uani 1 1 d . . .
H29A H 0.2664 0.5266 -0.0786 0.026 Uiso 1 1 calc R . .
C30 C 0.1101(2) 0.44320(19) -0.1286(2) 0.0182(9) Uani 1 1 d . . .
C31 C 0.0444(2) 0.40428(19) -0.1383(2) 0.0197(9) Uani 1 1 d . . .
C32 C 0.0260(2) 0.3654(2) -0.1991(2) 0.0234(10) Uani 1 1 d . . .
C33 C -0.0453(2) 0.3237(2) -0.2143(2) 0.0309(11) Uani 1 1 d . . .
C34 C -0.0525(3) 0.2834(3) -0.2804(3) 0.0494(15) Uani 1 1 d . . .
H34A H -0.0965 0.2568 -0.2867 0.074 Uiso 1 1 calc R . .
H34B H -0.0095 0.2560 -0.2771 0.074 Uiso 1 1 calc R . .
H34C H -0.0561 0.3124 -0.3189 0.074 Uiso 1 1 calc R . .
C35 C -0.0473(3) 0.2750(2) -0.1563(3) 0.0454(14) Uani 1 1 d . . .
H35A H -0.0944 0.2527 -0.1652 0.068 Uiso 1 1 calc R . .
H35B H -0.0412 0.2981 -0.1136 0.068 Uiso 1 1 calc R . .
H35C H -0.0077 0.2439 -0.1537 0.068 Uiso 1 1 calc R . .
C36 C -0.1133(3) 0.3692(3) -0.2251(3) 0.0419(13) Uani 1 1 d . . .
H36A H -0.1581 0.3436 -0.2344 0.063 Uiso 1 1 calc R . .
H36B H -0.1125 0.3978 -0.2632 0.063 Uiso 1 1 calc R . .
H36C H -0.1117 0.3948 -0.1845 0.063 Uiso 1 1 calc R . .
C37 C 0.0734(2) 0.3673(2) -0.2458(2) 0.0255(10) Uani 1 1 d . . .
H37A H 0.0620 0.3406 -0.2843 0.031 Uiso 1 1 calc R . .
C38 C 0.1363(2) 0.4067(2) -0.2378(2) 0.0237(10) Uani 1 1 d . . .
C39 C 0.1883(2) 0.4075(2) -0.2892(2) 0.0281(10) Uani 1 1 d . . .
C40 C 0.1580(3) 0.3664(3) -0.3529(3) 0.0528(15) Uani 1 1 d . . .
H40A H 0.1089 0.3813 -0.3740 0.079 Uiso 1 1 calc R . .
H40B H 0.1557 0.3214 -0.3399 0.079 Uiso 1 1 calc R . .
H40C H 0.1903 0.3706 -0.3848 0.079 Uiso 1 1 calc R . .
C41 C 0.2648(3) 0.3791(3) -0.2539(3) 0.0532(15) Uani 1 1 d . . .
H41A H 0.2990 0.3828 -0.2842 0.080 Uiso 1 1 calc R . .
H41B H 0.2592 0.3340 -0.2430 0.080 Uiso 1 1 calc R . .
H41C H 0.2839 0.4030 -0.2125 0.080 Uiso 1 1 calc R . .
C42 C 0.1987(3) 0.4774(2) -0.3122(3) 0.0505(15) Uani 1 1 d . . .
H42A H 0.1515 0.4945 -0.3358 0.076 Uiso 1 1 calc R . .
H42B H 0.2330 0.4777 -0.3424 0.076 Uiso 1 1 calc R . .
H42C H 0.2179 0.5040 -0.2728 0.076 Uiso 1 1 calc R . .
C43 C 0.1524(2) 0.4445(2) -0.1794(2) 0.0224(10) Uani 1 1 d . . .
H43A H 0.1933 0.4723 -0.1735 0.027 Uiso 1 1 calc R . .
O101 O 0.2190(2) 0.62497(17) 0.09164(17) 0.0467(9) Uani 1 1 d . . .
C101 C 0.2803(3) 0.6022(2) 0.0895(2) 0.0393(13) Uani 1 1 d . . .
H10A H 0.2815 0.5631 0.0660 0.047 Uiso 1 1 calc R . .
C102 C 0.3513(3) 0.6320(2) 0.1211(2) 0.0321(11) Uani 1 1 d . . .
C103 C 0.3534(3) 0.7009(2) 0.1519(3) 0.0400(13) Uani 1 1 d . . .
C104 C 0.4308(3) 0.7309(3) 0.1552(3) 0.0507(15) Uani 1 1 d . . .
H10B H 0.4346 0.7446 0.1095 0.061 Uiso 1 1 calc R . .
H10C H 0.4359 0.7695 0.1840 0.061 Uiso 1 1 calc R . .
C105 C 0.4931(3) 0.6856(3) 0.1824(3) 0.0524(15) Uani 1 1 d . . .
H10D H 0.5380 0.7016 0.2076 0.063 Uiso 1 1 calc R . .
C106 C 0.4843(3) 0.6221(3) 0.1706(3) 0.0458(14) Uani 1 1 d . . .
H10E H 0.5237 0.5939 0.1872 0.055 Uiso 1 1 calc R . .
C107 C 0.4135(3) 0.5952(2) 0.1319(2) 0.0398(12) Uani 1 1 d . . .
C108 C 0.3370(3) 0.6946(3) 0.2237(3) 0.0594(17) Uani 1 1 d . . .
H10F H 0.2887 0.6753 0.2205 0.089 Uiso 1 1 calc R . .
H10G H 0.3379 0.7371 0.2442 0.089 Uiso 1 1 calc R . .
H10H H 0.3742 0.6674 0.2514 0.089 Uiso 1 1 calc R . .
C109 C 0.2960(3) 0.7475(3) 0.1096(4) 0.0696(19) Uani 1 1 d . . .
H10I H 0.2471 0.7364 0.1158 0.104 Uiso 1 1 calc R . .
H10J H 0.2977 0.7438 0.0620 0.104 Uiso 1 1 calc R . .
H10K H 0.3075 0.7916 0.1247 0.104 Uiso 1 1 calc R . .
C110 C 0.4190(3) 0.5255(3) 0.1084(3) 0.0608(17) Uani 1 1 d . . .
H11A H 0.3718 0.5121 0.0813 0.091 Uiso 1 1 calc R . .
H11B H 0.4322 0.4975 0.1477 0.091 Uiso 1 1 calc R . .
H11C H 0.4564 0.5226 0.0815 0.091 Uiso 1 1 calc R . .
O201 O -0.0307(2) 0.53068(17) -0.24109(17) 0.0443(9) Uani 1 1 d . . .
C201 C 0.0120(3) 0.5674(3) -0.2617(3) 0.0415(13) Uani 1 1 d . . .
H20D H 0.0508 0.5849 -0.2290 0.050 Uiso 1 1 calc R . .
C202 C 0.0082(3) 0.5866(2) -0.3332(2) 0.0339(11) Uani 1 1 d . . .
C203 C -0.0535(3) 0.5578(2) -0.3900(2) 0.0360(12) Uani 1 1 d . . .
C204 C -0.0651(3) 0.6024(3) -0.4534(3) 0.0464(14) Uani 1 1 d . . .
H20E H -0.0920 0.5782 -0.4928 0.056 Uiso 1 1 calc R . .
H20F H -0.0960 0.6391 -0.4462 0.056 Uiso 1 1 calc R . .
C205 C 0.0046(3) 0.6278(3) -0.4695(3) 0.0524(15) Uani 1 1 d . . .
H20G H 0.0068 0.6373 -0.5146 0.063 Uiso 1 1 calc R . .
C206 C 0.0642(3) 0.6371(2) -0.4197(3) 0.0459(14) Uani 1 1 d . . .
H20H H 0.1074 0.6535 -0.4308 0.055 Uiso 1 1 calc R . .
C207 C 0.0640(3) 0.6227(2) -0.3493(3) 0.0384(12) Uani 1 1 d . . .
C208 C -0.0282(3) 0.4904(2) -0.4063(3) 0.0502(14) Uani 1 1 d . . .
H20I H -0.0655 0.4709 -0.4416 0.075 Uiso 1 1 calc R . .
H20J H -0.0208 0.4637 -0.3658 0.075 Uiso 1 1 calc R . .
H20K H 0.0178 0.4938 -0.4218 0.075 Uiso 1 1 calc R . .
C209 C -0.1293(3) 0.5527(3) -0.3699(3) 0.0497(14) Uani 1 1 d . . .
H20L H -0.1667 0.5407 -0.4094 0.075 Uiso 1 1 calc R . .
H20M H -0.1419 0.5941 -0.3529 0.075 Uiso 1 1 calc R . .
H20N H -0.1270 0.5201 -0.3350 0.075 Uiso 1 1 calc R . .
C210 C 0.1303(3) 0.6500(3) -0.2977(3) 0.0524(15) Uani 1 1 d . . .
H21D H 0.1249 0.6397 -0.2520 0.079 Uiso 1 1 calc R . .
H21E H 0.1322 0.6965 -0.3029 0.079 Uiso 1 1 calc R . .
H21F H 0.1755 0.6309 -0.3057 0.079 Uiso 1 1 calc R . .
O301 O 0.11444(18) 0.28683(16) 0.02866(18) 0.0408(8) Uani 1 1 d . . .
C301 C 0.1419(3) 0.2662(2) -0.0172(3) 0.0388(12) Uani 1 1 d . . .
H30A H 0.1402 0.2934 -0.0549 0.047 Uiso 1 1 calc R . .
C302 C 0.1776(3) 0.2023(2) -0.0188(2) 0.0334(11) Uani 1 1 d . . .
C303 C 0.1978(3) 0.1616(2) 0.0466(2) 0.0363(12) Uani 1 1 d . . .
C304 C 0.2599(3) 0.1138(3) 0.0405(3) 0.0559(16) Uani 1 1 d . . .
H30B H 0.3070 0.1371 0.0488 0.067 Uiso 1 1 calc R . .
H30C H 0.2632 0.0807 0.0759 0.067 Uiso 1 1 calc R . .
C305 C 0.2487(4) 0.0809(3) -0.0277(3) 0.0644(18) Uani 1 1 d . . .
H30D H 0.2666 0.0388 -0.0310 0.077 Uiso 1 1 calc R . .
C306 C 0.2139(3) 0.1112(3) -0.0827(3) 0.0553(16) Uani 1 1 d . . .
H30E H 0.2075 0.0901 -0.1248 0.066 Uiso 1 1 calc R . .
C307 C 0.1848(3) 0.1770(3) -0.0801(3) 0.0401(12) Uani 1 1 d . . .
C308 C 0.1274(3) 0.1247(3) 0.0558(3) 0.0579(16) Uani 1 1 d . . .
H30F H 0.1101 0.0973 0.0167 0.087 Uiso 1 1 calc R . .
H30G H 0.0893 0.1556 0.0600 0.087 Uiso 1 1 calc R . .
H30H H 0.1391 0.0983 0.0964 0.087 Uiso 1 1 calc R . .
C309 C 0.2270(3) 0.2028(3) 0.1107(3) 0.0519(15) Uani 1 1 d . . .
H30I H 0.2647 0.2321 0.1021 0.078 Uiso 1 1 calc R . .
H30J H 0.2478 0.1745 0.1483 0.078 Uiso 1 1 calc R . .
H30K H 0.1867 0.2274 0.1219 0.078 Uiso 1 1 calc R . .
C310 C 0.1638(3) 0.2109(3) -0.1489(3) 0.0588(17) Uani 1 1 d . . .
H31A H 0.1520 0.2558 -0.1421 0.088 Uiso 1 1 calc R . .
H31B H 0.1212 0.1897 -0.1765 0.088 Uiso 1 1 calc R . .
H31C H 0.2049 0.2088 -0.1717 0.088 Uiso 1 1 calc R . .
O401 O 0.0554(6) -0.0408(4) 0.1099(5) 0.071(3) Uani 0.50 1 d P . .
C401 C -0.0032(9) -0.0521(7) 0.1396(7) 0.082(5) Uani 0.50 1 d P . .
H40D H 0.0098 -0.0902 0.1685 0.098 Uiso 0.50 1 calc PR . .
H40M H -0.0442 -0.0651 0.1029 0.098 Uiso 0.50 1 calc PR . .
C402 C -0.0323(10) -0.0072(10) 0.1785(9) 0.132(7) Uani 0.50 1 d P . .
H40E H -0.0576 -0.0298 0.2091 0.199 Uiso 0.50 1 calc PR . .
H40F H -0.0669 0.0207 0.1488 0.199 Uiso 0.50 1 calc PR . .
H40G H 0.0074 0.0186 0.2046 0.199 Uiso 0.50 1 calc PR . .
C403 C 0.0828(6) -0.0883(5) 0.0723(6) 0.048(3) Uani 0.50 1 d P . .
H40H H 0.0933 -0.1268 0.1010 0.057 Uiso 0.50 1 calc PR . .
H40I H 0.0430 -0.0998 0.0339 0.057 Uiso 0.50 1 calc PR . .
C404 C 0.1446(7) -0.0751(5) 0.0471(6) 0.053(3) Uani 0.50 1 d P . .
H40J H 0.1664 -0.1153 0.0361 0.080 Uiso 0.50 1 calc PR . .
H40K H 0.1801 -0.0518 0.0809 0.080 Uiso 0.50 1 calc PR . .
H40L H 0.1310 -0.0489 0.0065 0.080 Uiso 0.50 1 calc PR . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O101 Na1 O3 130.09(14) . 3_565 ?
O101 Na1 O1 100.84(13) . . ?
O3 Na1 O1 97.77(12) 3_565 . ?
O101 Na1 O2 121.28(13) . . ?
O3 Na1 O2 93.78(11) 3_565 . ?
O1 Na1 O2 110.55(11) . . ?
O101 Na1 C17 93.25(13) . . ?
O3 Na1 C17 122.61(13) 3_565 . ?
O1 Na1 C17 110.10(13) . . ?
O2 Na1 C17 29.93(10) . . ?
O101 Na1 C16 85.44(13) . . ?
O3 Na1 C16 142.32(12) 3_565 . ?
O1 Na1 C16 84.97(11) . . ?
O2 Na1 C16 51.17(10) . . ?
C17 Na1 C16 28.28(11) . . ?
O101 Na1 Na2 124.88(11) . 3_565 ?
O3 Na1 Na2 50.39(8) 3_565 3_565 ?
O1 Na1 Na2 47.64(8) . 3_565 ?
O2 Na1 Na2 112.83(9) . 3_565 ?
C17 Na1 Na2 135.97(11) . 3_565 ?
C16 Na1 Na2 124.33(10) . 3_565 ?
O101 Na1 Na3 144.22(12) . 3_565 ?
O3 Na1 Na3 48.06(8) 3_565 3_565 ?
O1 Na1 Na3 114.93(9) . 3_565 ?
O2 Na1 Na3 45.98(8) . 3_565 ?
C17 Na1 Na3 74.61(10) . 3_565 ?
C16 Na1 Na3 96.69(9) . 3_565 ?
Na2 Na1 Na3 83.02(6) 3_565 3_565 ?
O101 Na1 Na3 125.81(12) . . ?
O3 Na1 Na3 88.46(9) 3_565 . ?
O1 Na1 Na3 28.18(7) . . ?
O2 Na1 Na3 84.79(8) . . ?
C17 Na1 Na3 93.58(10) . . ?
C16 Na1 Na3 76.38(9) . . ?
Na2 Na1 Na3 47.96(5) 3_565 . ?
Na3 Na1 Na3 89.00(5) 3_565 . ?
O101 Na1 Na2 140.39(11) . . ?
O3 Na1 Na2 86.64(8) 3_565 . ?
O1 Na1 Na2 85.63(8) . . ?
O2 Na1 Na2 27.16(7) . . ?
C17 Na1 Na2 48.79(9) . . ?
C16 Na1 Na2 55.97(8) . . ?
Na2 Na1 Na2 88.26(5) 3_565 . ?
Na3 Na1 Na2 47.80(4) 3_565 . ?
Na3 Na1 Na2 58.42(4) . . ?
O1 Na2 O201 125.84(13) 3_565 . ?
O1 Na2 O2 96.12(11) 3_565 . ?
O201 Na2 O2 109.48(13) . . ?
O1 Na2 O3 96.24(11) 3_565 . ?
O201 Na2 O3 113.25(13) . . ?
O2 Na2 O3 114.86(11) . . ?
O1 Na2 C31 125.19(13) 3_565 . ?
O201 Na2 C31 87.26(13) . . ?
O2 Na2 C31 113.63(13) . . ?
O3 Na2 C31 30.05(11) . . ?
O1 Na2 C30 145.26(12) 3_565 . ?
O201 Na2 C30 84.42(12) . . ?
O2 Na2 C30 87.47(11) . . ?
O3 Na2 C30 51.95(10) . . ?
C31 Na2 C30 28.87(11) . . ?
O1 Na2 Na1 48.56(8) 3_565 3_565 ?
O201 Na2 Na1 133.20(12) . 3_565 ?
O2 Na2 Na1 117.26(10) . 3_565 ?
O3 Na2 Na1 47.93(8) . 3_565 ?
C31 Na2 Na1 76.68(10) . 3_565 ?
C30 Na2 Na1 99.38(9) . 3_565 ?
O1 Na2 Na3 50.27(8) 3_565 3_565 ?
O201 Na2 Na3 129.11(11) . 3_565 ?
O2 Na2 Na3 46.09(8) . 3_565 ?
O3 Na2 Na3 117.61(9) . 3_565 ?
C31 Na2 Na3 140.40(11) . 3_565 ?
C30 Na2 Na3 126.70(10) . 3_565 ?
Na1 Na2 Na3 85.38(6) 3_565 3_565 ?
O1 Na2 C201 135.41(13) 3_565 . ?
O201 Na2 C201 19.23(13) . . ?
O2 Na2 C201 90.73(13) . . ?
O3 Na2 C201 120.43(13) . . ?
C31 Na2 C201 90.93(13) . . ?
C30 Na2 C201 78.85(12) . . ?
Na1 Na2 C201 151.94(12) 3_565 . ?
Na3 Na2 C201 118.41(11) 3_565 . ?
O1 Na2 C1 128.68(12) 3_565 . ?
O201 Na2 C1 105.45(13) . . ?
O2 Na2 C1 61.61(10) . . ?
O3 Na2 C1 61.15(10) . . ?
C31 Na2 C1 52.05(11) . . ?
C30 Na2 C1 29.23(10) . . ?
Na1 Na2 C1 98.57(9) 3_565 . ?
Na3 Na2 C1 97.46(9) 3_565 . ?
C201 Na2 C1 93.08(13) . . ?
O1 Na2 C17 118.73(12) 3_565 . ?
O201 Na2 C17 94.16(13) . . ?
O2 Na2 C17 22.62(10) . . ?
O3 Na2 C17 108.82(11) . . ?
C31 Na2 C17 97.24(12) . . ?
C30 Na2 C17 68.86(11) . . ?
Na1 Na2 C17 130.95(10) 3_565 . ?
Na3 Na2 C17 68.66(9) 3_565 . ?
C201 Na2 C17 74.97(13) . . ?
C1 Na2 C17 48.27(10) . . ?
O1 Na2 Na3 87.46(8) 3_565 . ?
O201 Na2 Na3 138.18(11) . . ?
O2 Na2 Na3 88.23(8) . . ?
O3 Na2 Na3 29.28(7) . . ?
C31 Na2 Na3 51.03(9) . . ?
C30 Na2 Na3 58.04(8) . . ?
Na1 Na2 Na3 49.10(4) 3_565 . ?
Na3 Na2 Na3 90.72(5) 3_565 . ?
C201 Na2 Na3 136.89(11) . . ?
C1 Na2 Na3 49.49(8) . . ?
C17 Na2 Na3 89.02(8) . . ?
O2 Na3 O301 123.04(13) 3_565 . ?
O2 Na3 O3 97.26(11) 3_565 . ?
O301 Na3 O3 110.18(13) . . ?
O2 Na3 O1 94.04(11) 3_565 . ?
O301 Na3 O1 116.46(12) . . ?
O3 Na3 O1 113.95(11) . . ?
O2 Na3 C3 123.13(13) 3_565 . ?
O301 Na3 C3 91.00(13) . . ?
O3 Na3 C3 112.87(13) . . ?
O1 Na3 C3 30.20(11) . . ?
O2 Na3 C2 143.39(12) 3_565 . ?
O301 Na3 C2 88.60(12) . . ?
O3 Na3 C2 86.79(11) . . ?
O1 Na3 C2 52.11(10) . . ?
C3 Na3 C2 28.90(11) . . ?
O2 Na3 C301 138.22(13) 3_565 . ?
O301 Na3 C301 19.66(12) . . ?
O3 Na3 C301 93.25(13) . . ?
O1 Na3 C301 118.12(12) . . ?
C3 Na3 C301 88.59(13) . . ?
C2 Na3 C301 77.30(12) . . ?
O2 Na3 Na1 50.39(8) 3_565 3_565 ?
O301 Na3 Na1 127.87(11) . 3_565 ?
O3 Na3 Na1 47.15(8) . 3_565 ?
O1 Na3 Na1 115.62(9) . 3_565 ?
C3 Na3 Na1 138.94(11) . 3_565 ?
C2 Na3 Na1 126.22(10) . 3_565 ?
C301 Na3 Na1 122.98(11) . 3_565 ?
O2 Na3 Na2 47.95(8) 3_565 3_565 ?
O301 Na3 Na2 132.75(11) . 3_565 ?
O3 Na3 Na2 116.87(10) . 3_565 ?
O1 Na3 Na2 46.32(8) . 3_565 ?
C3 Na3 Na2 75.25(10) . 3_565 ?
C2 Na3 Na2 97.92(9) . 3_565 ?
C301 Na3 Na2 149.39(11) . 3_565 ?
Na1 Na3 Na2 84.51(6) 3_565 3_565 ?
O2 Na3 C1 127.06(12) 3_565 . ?
O301 Na3 C1 109.90(13) . . ?
O3 Na3 C1 61.28(10) . . ?
O1 Na3 C1 60.45(10) . . ?
C3 Na3 C1 51.64(11) . . ?
C2 Na3 C1 29.20(10) . . ?
C301 Na3 C1 93.31(13) . . ?
Na1 Na3 C1 97.02(9) 3_565 . ?
Na2 Na3 C1 96.48(9) 3_565 . ?
O2 Na3 Na2 87.17(9) 3_565 . ?
O301 Na3 Na2 137.58(11) . . ?
O3 Na3 Na2 30.01(8) . . ?
O1 Na3 Na2 86.68(8) . . ?
C3 Na3 Na2 95.83(10) . . ?
C2 Na3 Na2 78.36(9) . . ?
C301 Na3 Na2 118.56(11) . . ?
Na1 Na3 Na2 47.88(5) 3_565 . ?
Na2 Na3 Na2 89.28(5) 3_565 . ?
C1 Na3 Na2 49.17(8) . . ?
O2 Na3 Na1 85.81(9) 3_565 . ?
O301 Na3 Na1 140.37(10) . . ?
O3 Na3 Na1 89.82(9) . . ?
O1 Na3 Na1 26.78(7) . . ?
C3 Na3 Na1 49.37(9) . . ?
C2 Na3 Na1 57.74(8) . . ?
C301 Na3 Na1 134.69(10) . . ?
Na1 Na3 Na1 91.00(5) 3_565 . ?
Na2 Na3 Na1 46.67(4) 3_565 . ?
C1 Na3 Na1 49.82(8) . . ?
Na2 Na3 Na1 60.85(4) . . ?
C3 O1 Na2 157.4(3) . 3_565 ?
C3 O1 Na1 118.5(2) . . ?
Na2 O1 Na1 83.80(11) 3_565 . ?
C3 O1 Na3 85.6(2) . . ?
Na2 O1 Na3 83.41(11) 3_565 . ?
Na1 O1 Na3 125.04(12) . . ?
C31 O3 Na1 157.6(3) . 3_565 ?
C31 O3 Na3 117.5(2) . . ?
Na1 O3 Na3 84.79(11) 3_565 . ?
C31 O3 Na2 87.8(2) . . ?
Na1 O3 Na2 81.68(11) 3_565 . ?
Na3 O3 Na2 120.71(13) . . ?
C17 O2 Na3 157.7(3) . 3_565 ?
C17 O2 Na2 115.9(2) . . ?
Na3 O2 Na2 85.96(11) 3_565 . ?
C17 O2 Na1 86.8(2) . . ?
Na3 O2 Na1 83.63(11) 3_565 . ?
Na2 O2 Na1 124.50(13) . . ?
C16 C1 C30 112.5(3) . . ?
C16 C1 C2 113.0(3) . . ?
C30 C1 C2 112.1(3) . . ?
C16 C1 Na2 92.1(2) . . ?
C30 C1 Na2 69.8(2) . . ?
C2 C1 Na2 150.0(3) . . ?
C16 C1 Na3 150.4(3) . . ?
C30 C1 Na3 92.4(2) . . ?
C2 C1 Na3 68.7(2) . . ?
Na2 C1 Na3 81.34(10) . . ?
C15 C2 C3 120.6(4) . . ?
C15 C2 C1 120.4(3) . . ?
C3 C2 C1 119.1(3) . . ?
C15 C2 Na3 124.6(3) . . ?
C3 C2 Na3 64.5(2) . . ?
C1 C2 Na3 82.1(2) . . ?
O1 C3 C2 120.0(3) . . ?
O1 C3 C4 122.5(4) . . ?
C2 C3 C4 117.4(4) . . ?
O1 C3 Na3 64.19(19) . . ?
C2 C3 Na3 86.6(2) . . ?
C4 C3 Na3 117.1(3) . . ?
C9 C4 C3 118.6(4) . . ?
C9 C4 C5 120.5(4) . . ?
C3 C4 C5 120.9(4) . . ?
C8 C5 C6 111.3(4) . . ?
C8 C5 C4 110.7(4) . . ?
C6 C5 C4 109.1(3) . . ?
C8 C5 C7 106.8(4) . . ?
C6 C5 C7 106.2(4) . . ?
C4 C5 C7 112.7(4) . . ?
C4 C9 C10 124.5(4) . . ?
C15 C10 C9 115.9(4) . . ?
C15 C10 C11 120.5(4) . . ?
C9 C10 C11 123.5(4) . . ?
C14 C11 C13 108.5(4) . . ?
C14 C11 C12 107.3(4) . . ?
C13 C11 C12 108.6(4) . . ?
C14 C11 C10 110.9(3) . . ?
C13 C11 C10 109.1(4) . . ?
C12 C11 C10 112.3(4) . . ?
C10 C15 C2 122.9(4) . . ?
C29 C16 C17 120.3(4) . . ?
C29 C16 C1 120.3(4) . . ?
C17 C16 C1 119.3(3) . . ?
C29 C16 Na1 125.5(3) . . ?
C17 C16 Na1 63.2(2) . . ?
C1 C16 Na1 83.3(2) . . ?
O2 C17 C16 120.2(4) . . ?
O2 C17 C18 121.9(4) . . ?
C16 C17 C18 117.9(4) . . ?
O2 C17 Na1 63.3(2) . . ?
C16 C17 Na1 88.6(2) . . ?
C18 C17 Na1 116.3(3) . . ?
O2 C17 Na2 41.47(17) . . ?
C16 C17 Na2 93.3(2) . . ?
C18 C17 Na2 137.3(3) . . ?
Na1 C17 Na2 91.14(12) . . ?
C23 C18 C17 118.5(4) . . ?
C23 C18 C19 120.2(4) . . ?
C17 C18 C19 121.2(4) . . ?
C21 C19 C22 110.4(4) . . ?
C21 C19 C18 111.1(4) . . ?
C22 C19 C18 109.3(4) . . ?
C21 C19 C20 106.6(4) . . ?
C22 C19 C20 106.8(4) . . ?
C18 C19 C20 112.5(4) . . ?
C18 C23 C24 123.9(4) . . ?
C29 C24 C23 116.6(4) . . ?
C29 C24 C25 123.6(4) . . ?
C23 C24 C25 119.8(4) . . ?
C26 C25 C28 110.6(4) . . ?
C26 C25 C24 112.5(4) . . ?
C28 C25 C24 109.7(4) . . ?
C26 C25 C27 107.8(4) . . ?
C28 C25 C27 107.4(4) . . ?
C24 C25 C27 108.8(4) . . ?
C24 C29 C16 122.8(4) . . ?
C43 C30 C31 119.7(4) . . ?
C43 C30 C1 120.5(3) . . ?
C31 C30 C1 119.8(3) . . ?
C43 C30 Na2 127.0(3) . . ?
C31 C30 Na2 64.5(2) . . ?
C1 C30 Na2 81.0(2) . . ?
O3 C31 C30 119.3(3) . . ?
O3 C31 C32 122.8(4) . . ?
C30 C31 C32 117.8(4) . . ?
O3 C31 Na2 62.12(19) . . ?
C30 C31 Na2 86.6(2) . . ?
C32 C31 Na2 120.1(3) . . ?
C37 C32 C31 118.8(4) . . ?
C37 C32 C33 120.2(4) . . ?
C31 C32 C33 121.0(4) . . ?
C35 C33 C36 110.6(4) . . ?
C35 C33 C34 106.8(4) . . ?
C36 C33 C34 106.5(4) . . ?
C35 C33 C32 111.5(4) . . ?
C36 C33 C32 108.8(4) . . ?
C34 C33 C32 112.6(4) . . ?
C38 C37 C32 123.8(4) . . ?
C43 C38 C37 116.6(4) . . ?
C43 C38 C39 120.4(4) . . ?
C37 C38 C39 123.0(4) . . ?
C40 C39 C42 108.3(4) . . ?
C40 C39 C38 112.3(4) . . ?
C42 C39 C38 110.0(4) . . ?
C40 C39 C41 108.1(4) . . ?
C42 C39 C41 109.3(4) . . ?
C38 C39 C41 108.8(4) . . ?
C38 C43 C30 123.3(4) . . ?
C101 O101 Na1 129.1(3) . . ?
O101 C101 C102 124.7(5) . . ?
C107 C102 C101 119.0(4) . . ?
C107 C102 C103 120.2(4) . . ?
C101 C102 C103 120.1(4) . . ?
C108 C103 C109 108.6(5) . . ?
C108 C103 C102 107.7(4) . . ?
C109 C103 C102 113.3(4) . . ?
C108 C103 C104 110.8(4) . . ?
C109 C103 C104 107.2(4) . . ?
C102 C103 C104 109.2(4) . . ?
C105 C104 C103 113.6(5) . . ?
C106 C105 C104 119.6(5) . . ?
C105 C106 C107 121.5(5) . . ?
C102 C107 C106 119.9(5) . . ?
C102 C107 C110 126.1(5) . . ?
C106 C107 C110 114.0(5) . . ?
C201 O201 Na2 123.2(3) . . ?
O201 C201 C202 126.3(5) . . ?
O201 C201 Na2 37.6(2) . . ?
C202 C201 Na2 162.7(4) . . ?
C207 C202 C201 119.5(4) . . ?
C207 C202 C203 120.7(4) . . ?
C201 C202 C203 119.3(4) . . ?
C208 C203 C209 109.4(4) . . ?
C208 C203 C204 111.1(4) . . ?
C209 C203 C204 106.3(4) . . ?
C208 C203 C202 107.2(4) . . ?
C209 C203 C202 113.7(4) . . ?
C204 C203 C202 109.3(4) . . ?
C205 C204 C203 114.3(5) . . ?
C206 C205 C204 120.2(5) . . ?
C205 C206 C207 122.1(5) . . ?
C202 C207 C206 120.1(5) . . ?
C202 C207 C210 125.1(5) . . ?
C206 C207 C210 114.8(5) . . ?
C301 O301 Na3 121.2(3) . . ?
O301 C301 C302 125.9(5) . . ?
O301 C301 Na3 39.1(2) . . ?
C302 C301 Na3 164.9(4) . . ?
C307 C302 C301 119.2(5) . . ?
C307 C302 C303 120.6(4) . . ?
C301 C302 C303 119.8(4) . . ?
C302 C303 C304 109.4(4) . . ?
C302 C303 C309 113.2(4) . . ?
C304 C303 C309 106.5(4) . . ?
C302 C303 C308 108.1(4) . . ?
C304 C303 C308 110.7(4) . . ?
C309 C303 C308 108.9(4) . . ?
C305 C304 C303 113.6(5) . . ?
C306 C305 C304 120.1(5) . . ?
C305 C306 C307 121.9(5) . . ?
C302 C307 C306 119.4(5) . . ?
C302 C307 C310 125.9(5) . . ?
C306 C307 C310 114.7(5) . . ?
C401 O401 C403 122.1(10) . . ?
O401 C401 C402 124.8(14) . . ?
C404 C403 O401 119.1(9) . . ?
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
Na1 O101 2.250(4) . ?
Na1 O3 2.270(3) 3_565 ?
Na1 O1 2.282(3) . ?
Na1 O2 2.391(3) . ?
Na1 C17 2.673(4) . ?
Na1 C16 2.994(4) . ?
Na1 Na2 3.026(2) 3_565 ?
Na1 Na3 3.084(2) 3_565 ?
Na1 Na3 4.147(2) . ?
Na1 Na2 4.151(2) . ?
Na2 O1 2.249(3) 3_565 ?
Na2 O201 2.256(4) . ?
Na2 O2 2.300(3) . ?
Na2 O3 2.356(3) . ?
Na2 C31 2.663(4) . ?
Na2 C30 2.945(4) . ?
Na2 Na1 3.026(2) 3_565 ?
Na2 Na3 3.089(2) 3_565 ?
Na2 C201 3.097(6) . ?
Na2 C1 3.100(4) . ?
Na2 C17 3.124(4) . ?
Na2 Na3 4.049(2) . ?
Na3 O2 2.231(3) 3_565 ?
Na3 O301 2.271(4) . ?
Na3 O3 2.303(3) . ?
Na3 O1 2.392(3) . ?
Na3 C3 2.649(4) . ?
Na3 C2 2.929(4) . ?
Na3 C301 3.077(6) . ?
Na3 Na1 3.084(2) 3_565 ?
Na3 Na2 3.089(2) 3_565 ?
Na3 C1 3.114(4) . ?
O1 C3 1.336(5) . ?
O1 Na2 2.249(3) 3_565 ?
O3 C31 1.335(5) . ?
O3 Na1 2.270(3) 3_565 ?
O2 C17 1.336(5) . ?
O2 Na3 2.231(3) 3_565 ?
C1 C16 1.528(5) . ?
C1 C30 1.533(5) . ?
C1 C2 1.534(5) . ?
C2 C15 1.392(6) . ?
C2 C3 1.418(6) . ?
C3 C4 1.430(5) . ?
C4 C9 1.388(6) . ?
C4 C5 1.542(6) . ?
C5 C8 1.531(6) . ?
C5 C6 1.536(6) . ?
C5 C7 1.548(6) . ?
C9 C10 1.393(6) . ?
C10 C15 1.380(5) . ?
C10 C11 1.541(6) . ?
C11 C14 1.515(6) . ?
C11 C13 1.521(6) . ?
C11 C12 1.531(6) . ?
C16 C29 1.395(6) . ?
C16 C17 1.419(6) . ?
C17 C18 1.437(6) . ?
C18 C23 1.387(6) . ?
C18 C19 1.536(6) . ?
C19 C21 1.534(6) . ?
C19 C22 1.534(6) . ?
C19 C20 1.542(6) . ?
C23 C24 1.403(6) . ?
C24 C29 1.377(6) . ?
C24 C25 1.533(6) . ?
C25 C26 1.491(7) . ?
C25 C28 1.524(7) . ?
C25 C27 1.553(7) . ?
C30 C43 1.400(6) . ?
C30 C31 1.424(5) . ?
C31 C32 1.430(6) . ?
C32 C37 1.402(6) . ?
C32 C33 1.539(6) . ?
C33 C35 1.534(7) . ?
C33 C36 1.536(7) . ?
C33 C34 1.537(6) . ?
C37 C38 1.391(6) . ?
C38 C43 1.377(6) . ?
C38 C39 1.543(6) . ?
C39 C40 1.527(7) . ?
C39 C42 1.527(6) . ?
C39 C41 1.545(7) . ?
O101 C101 1.227(6) . ?
C101 C102 1.457(7) . ?
C102 C107 1.346(7) . ?
C102 C103 1.536(6) . ?
C103 C108 1.529(7) . ?
C103 C109 1.534(7) . ?
C103 C104 1.537(7) . ?
C104 C105 1.482(8) . ?
C105 C106 1.324(7) . ?
C106 C107 1.472(7) . ?
C107 C110 1.511(7) . ?
O201 C201 1.219(6) . ?
C201 C202 1.467(7) . ?
C202 C207 1.355(7) . ?
C202 C203 1.541(6) . ?
C203 C208 1.513(7) . ?
C203 C209 1.531(7) . ?
C203 C204 1.538(7) . ?
C204 C205 1.478(8) . ?
C205 C206 1.326(7) . ?
C206 C207 1.437(7) . ?
C207 C210 1.523(7) . ?
O301 C301 1.210(6) . ?
C301 C302 1.468(7) . ?
C302 C307 1.358(7) . ?
C302 C303 1.526(6) . ?
C303 C304 1.527(7) . ?
C303 C309 1.531(7) . ?
C303 C308 1.541(7) . ?
C304 C305 1.494(8) . ?
C305 C306 1.303(8) . ?
C306 C307 1.454(7) . ?
C307 C310 1.515(7) . ?
O401 C401 1.353(17) . ?
O401 C403 1.384(13) . ?
C401 C402 1.38(2) . ?
C403 C404 1.363(15) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126145
