#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:30:32 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/70/1507069.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_1507069
loop_
_publ_author_name
'Fujita, Megumi'
'Qi, Guizhong'
'Verkerk, Udo H.'
'Dzwiniel, Trevor L.'
'McDonald, Robert'
'Stryker, Jeffrey M.'
_publ_section_title
;
 Selective syntheses of partially etherified derivatives of
 tetrakis(2-hydroxyphenyl)ethene. An alternative to the calix[4]arene
 ligand system.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              2653
_journal_page_last               2656
_journal_paper_doi               10.1021/ol0491639
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C48 H63 Na O5, 0.25(C6 H14)'
_chemical_formula_sum            'C49.5 H66.5 Na O5'
_chemical_formula_weight         764.52
_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           'manual editing of SHELXL template'
_cell_angle_alpha                109.1463(12)
_cell_angle_beta                 90.7286(12)
_cell_angle_gamma                109.0012(11)
_cell_formula_units_Z            2
_cell_length_a                   11.2460(7)
_cell_length_b                   14.8004(9)
_cell_length_c                   16.0461(10)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.153
_cell_measurement_theta_min      2.261
_cell_volume                     2364.1(3)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11433
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             829
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.080
_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     491
_refine_ls_number_reflns         8257
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0938
_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)+(0.1595P)²+3.0444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2611
_refine_ls_wR_factor_ref         0.2980
_reflns_number_gt                5500
_reflns_number_total             8257
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ol0491639si20040621_120843.cif
_cod_data_source_block           compound(Na-9Z)
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               1507069
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
Na Na 0.41550(15) 0.12404(11) -0.00961(10) 0.0475(4) Uani 1 1 d . . .
O1 O 0.6171(2) 0.16454(19) 0.06206(16) 0.0407(6) Uani 1 1 d . . .
O2 O 0.3942(3) 0.2941(2) 0.03552(17) 0.0493(7) Uani 1 1 d . . .
O3 O 0.3476(2) -0.01206(19) 0.03594(16) 0.0418(6) Uani 1 1 d . . .
H3O H 0.3682 -0.0735 0.0011 0.063 Uiso 1 1 calc R . .
O4 O 0.1668(3) 0.1001(2) 0.00205(17) 0.0470(7) Uani 1 1 d . . .
O5 O 0.4783(4) 0.1738(3) -0.1317(2) 0.0733(10) Uani 1 1 d . . .
C1 C 0.4471(3) 0.2314(3) 0.1781(2) 0.0348(8) Uani 1 1 d . . .
C2 C 0.3237(3) 0.1740(3) 0.1622(2) 0.0351(8) Uani 1 1 d . . .
C3 C 0.3211(5) 0.3194(4) -0.0206(3) 0.0624(12) Uani 1 1 d . . .
H3A H 0.2803 0.2595 -0.0741 0.075 Uiso 1 1 calc R . .
H3B H 0.3768 0.3750 -0.0377 0.075 Uiso 1 1 calc R . .
H3C H 0.2560 0.3413 0.0115 0.075 Uiso 1 1 calc R . .
C4 C 0.0830(4) 0.0541(4) -0.0804(3) 0.0563(11) Uani 1 1 d . . .
H4A H 0.1122 0.0037 -0.1230 0.068 Uiso 1 1 calc R . .
H4B H 0.0828 0.1068 -0.1045 0.068 Uiso 1 1 calc R . .
H4C H -0.0030 0.0201 -0.0699 0.068 Uiso 1 1 calc R . .
C11 C 0.5476(3) 0.1964(3) 0.2053(2) 0.0359(8) Uani 1 1 d . . .
C12 C 0.6303(3) 0.1671(3) 0.1459(2) 0.0369(8) Uani 1 1 d . . .
C13 C 0.7249(4) 0.1410(3) 0.1782(3) 0.0498(10) Uani 1 1 d . . .
H13 H 0.7809 0.1193 0.1391 0.060 Uiso 1 1 calc R . .
C14 C 0.7401(4) 0.1456(4) 0.2653(3) 0.0585(12) Uani 1 1 d . . .
H14 H 0.8070 0.1282 0.2846 0.070 Uiso 1 1 calc R . .
C15 C 0.6598(4) 0.1752(3) 0.3255(3) 0.0521(10) Uani 1 1 d . A .
C16 C 0.5627(4) 0.1983(3) 0.2925(2) 0.0415(9) Uani 1 1 d . . .
H16 H 0.5041 0.2161 0.3310 0.050 Uiso 1 1 calc R . .
C17 C 0.6774(6) 0.1841(4) 0.4231(3) 0.0714(15) Uani 1 1 d . . .
C18A C 0.6008(11) 0.2333(9) 0.4830(8) 0.094(3) Uiso 0.60 1 d P A 1
H18A H 0.6199 0.2343 0.5431 0.113 Uiso 0.60 1 calc PR A 1
H18B H 0.5105 0.1949 0.4614 0.113 Uiso 0.60 1 calc PR A 1
H18C H 0.6211 0.3034 0.4842 0.113 Uiso 0.60 1 calc PR A 1
C19A C 0.8192(10) 0.2499(9) 0.4681(8) 0.096(3) Uiso 0.60 1 d P A 1
H19A H 0.8772 0.2215 0.4324 0.116 Uiso 0.60 1 calc PR A 1
H19B H 0.8299 0.2482 0.5282 0.116 Uiso 0.60 1 calc PR A 1
H19C H 0.8380 0.3206 0.4715 0.116 Uiso 0.60 1 calc PR A 1
C20A C 0.6595(12) 0.0800(9) 0.4327(8) 0.102(3) Uiso 0.60 1 d P A 1
H20A H 0.7103 0.0466 0.3931 0.122 Uiso 0.60 1 calc PR A 1
H20B H 0.5697 0.0367 0.4165 0.122 Uiso 0.60 1 calc PR A 1
H20C H 0.6872 0.0908 0.4944 0.122 Uiso 0.60 1 calc PR A 1
C18B C 0.5397(14) 0.1201(12) 0.4433(11) 0.085(4) Uiso 0.40 1 d P A 2
H18D H 0.4768 0.1495 0.4330 0.102 Uiso 0.40 1 calc PR A 2
H18E H 0.5461 0.1236 0.5053 0.102 Uiso 0.40 1 calc PR A 2
H18F H 0.5134 0.0487 0.4036 0.102 Uiso 0.40 1 calc PR A 2
C19B C 0.7056(16) 0.2935(12) 0.4794(11) 0.086(4) Uiso 0.40 1 d P A 2
H19D H 0.6407 0.3173 0.4620 0.103 Uiso 0.40 1 calc PR A 2
H19E H 0.7891 0.3350 0.4709 0.103 Uiso 0.40 1 calc PR A 2
H19F H 0.7054 0.3000 0.5422 0.103 Uiso 0.40 1 calc PR A 2
C20B C 0.7680(17) 0.1378(14) 0.4398(12) 0.093(4) Uiso 0.40 1 d P A 2
H20D H 0.7761 0.1451 0.5028 0.112 Uiso 0.40 1 calc PR A 2
H20E H 0.8509 0.1721 0.4250 0.112 Uiso 0.40 1 calc PR A 2
H20F H 0.7375 0.0652 0.4029 0.112 Uiso 0.40 1 calc PR A 2
C21 C 0.4908(4) 0.3402(3) 0.1820(2) 0.0389(8) Uani 1 1 d . . .
C22 C 0.4565(4) 0.3703(3) 0.1140(3) 0.0456(9) Uani 1 1 d . . .
C23 C 0.4867(5) 0.4729(3) 0.1274(3) 0.0599(12) Uani 1 1 d . . .
H23 H 0.4615 0.4927 0.0814 0.072 Uiso 1 1 calc R . .
C24 C 0.5528(5) 0.5467(3) 0.2068(3) 0.0615(12) Uani 1 1 d . . .
H24 H 0.5713 0.6166 0.2149 0.074 Uiso 1 1 calc R . .
C25 C 0.5931(4) 0.5207(3) 0.2755(3) 0.0528(10) Uani 1 1 d . . .
C26 C 0.5619(4) 0.4167(3) 0.2601(3) 0.0440(9) Uani 1 1 d . . .
H26 H 0.5905 0.3971 0.3052 0.053 Uiso 1 1 calc R . .
C27 C 0.6638(5) 0.6009(3) 0.3647(3) 0.0610(12) Uani 1 1 d . . .
C28 C 0.5895(8) 0.5797(6) 0.4401(4) 0.117(3) Uani 1 1 d . . .
H28A H 0.6352 0.6308 0.4975 0.140 Uiso 1 1 calc R . .
H28B H 0.5810 0.5115 0.4395 0.140 Uiso 1 1 calc R . .
H28C H 0.5051 0.5835 0.4315 0.140 Uiso 1 1 calc R . .
C29 C 0.6684(8) 0.7079(5) 0.3728(5) 0.116(3) Uani 1 1 d . . .
H29A H 0.7146 0.7568 0.4308 0.139 Uiso 1 1 calc R . .
H29B H 0.5817 0.7085 0.3676 0.139 Uiso 1 1 calc R . .
H29C H 0.7117 0.7270 0.3253 0.139 Uiso 1 1 calc R . .
C30 C 0.7935(8) 0.5993(7) 0.3783(5) 0.145(4) Uani 1 1 d . . .
H30A H 0.8376 0.6507 0.4359 0.174 Uiso 1 1 calc R . .
H30B H 0.8403 0.6145 0.3306 0.174 Uiso 1 1 calc R . .
H30C H 0.7883 0.5316 0.3774 0.174 Uiso 1 1 calc R . .
C31 C 0.2726(3) 0.0691(3) 0.1683(2) 0.0334(8) Uani 1 1 d . . .
C32 C 0.2834(3) -0.0188(3) 0.1038(2) 0.0339(8) Uani 1 1 d . . .
C33 C 0.2227(4) -0.1123(3) 0.1143(2) 0.0397(8) Uani 1 1 d . . .
H33 H 0.2261 -0.1729 0.0710 0.048 Uiso 1 1 calc R . .
C34 C 0.1577(4) -0.1194(3) 0.1860(3) 0.0440(9) Uani 1 1 d . . .
H34 H 0.1183 -0.1845 0.1907 0.053 Uiso 1 1 calc R . .
C35 C 0.1485(4) -0.0335(3) 0.2514(3) 0.0436(9) Uani 1 1 d . B .
C36 C 0.2055(3) 0.0586(3) 0.2386(2) 0.0394(8) Uani 1 1 d . . .
H36 H 0.1980 0.1183 0.2807 0.047 Uiso 1 1 calc R . .
C37 C 0.0798(4) -0.0392(4) 0.3322(3) 0.0558(11) Uani 1 1 d . . .
C38A C 0.0457(9) -0.1463(7) 0.3407(6) 0.071(2) Uiso 0.60 1 d P B 1
H38A H 0.1215 -0.1657 0.3375 0.085 Uiso 0.60 1 calc PR B 1
H38B H -0.0204 -0.1967 0.2921 0.085 Uiso 0.60 1 calc PR B 1
H38C H 0.0147 -0.1440 0.3979 0.085 Uiso 0.60 1 calc PR B 1
C39A C 0.1775(9) 0.0292(7) 0.4174(6) 0.079(3) Uiso 0.60 1 d P B 1
H39A H 0.2494 0.0054 0.4157 0.095 Uiso 0.60 1 calc PR B 1
H39B H 0.1367 0.0251 0.4703 0.095 Uiso 0.60 1 calc PR B 1
H39C H 0.2077 0.1001 0.4196 0.095 Uiso 0.60 1 calc PR B 1
C40A C -0.0272(11) -0.0045(9) 0.3358(8) 0.091(3) Uiso 0.60 1 d P B 1
H40A H -0.0675 -0.0097 0.3887 0.109 Uiso 0.60 1 calc PR B 1
H40B H -0.0888 -0.0471 0.2823 0.109 Uiso 0.60 1 calc PR B 1
H40C H 0.0024 0.0667 0.3389 0.109 Uiso 0.60 1 calc PR B 1
C38B C 0.1183(19) -0.0935(15) 0.3762(13) 0.101(5) Uiso 0.40 1 d P B 2
H38D H 0.0725 -0.0941 0.4276 0.122 Uiso 0.40 1 calc PR B 2
H38E H 0.2097 -0.0610 0.3964 0.122 Uiso 0.40 1 calc PR B 2
H38F H 0.0999 -0.1637 0.3355 0.122 Uiso 0.40 1 calc PR B 2
C39B C 0.0846(17) 0.0697(13) 0.3954(11) 0.093(5) Uiso 0.40 1 d P B 2
H39D H 0.0668 0.1072 0.3595 0.112 Uiso 0.40 1 calc PR B 2
H39E H 0.1692 0.1076 0.4299 0.112 Uiso 0.40 1 calc PR B 2
H39F H 0.0209 0.0619 0.4361 0.112 Uiso 0.40 1 calc PR B 2
C40B C -0.0710(11) -0.0794(10) 0.3015(8) 0.059(3) Uiso 0.40 1 d P B 2
H40D H -0.0918 -0.0304 0.2806 0.070 Uiso 0.40 1 calc PR B 2
H40E H -0.1164 -0.0865 0.3521 0.070 Uiso 0.40 1 calc PR B 2
H40F H -0.0966 -0.1458 0.2532 0.070 Uiso 0.40 1 calc PR B 2
C41 C 0.2228(4) 0.2151(3) 0.1498(2) 0.0396(8) Uani 1 1 d . . .
C42 C 0.1398(4) 0.1727(3) 0.0697(3) 0.0424(9) Uani 1 1 d . . .
C43 C 0.0401(4) 0.2064(4) 0.0629(3) 0.0550(11) Uani 1 1 d . . .
H43 H -0.0178 0.1766 0.0096 0.066 Uiso 1 1 calc R . .
C44 C 0.0253(5) 0.2837(4) 0.1342(3) 0.0626(12) Uani 1 1 d . . .
H44 H -0.0440 0.3057 0.1287 0.075 Uiso 1 1 calc R . .
C45 C 0.1073(4) 0.3302(4) 0.2131(3) 0.0574(11) Uani 1 1 d . . .
C46 C 0.2043(4) 0.2932(3) 0.2184(3) 0.0471(10) Uani 1 1 d . . .
H46 H 0.2615 0.3230 0.2721 0.057 Uiso 1 1 calc R . .
C47 C 0.0968(6) 0.4197(4) 0.2902(4) 0.0780(16) Uani 1 1 d . . .
C48 C 0.1163(13) 0.4073(8) 0.3759(5) 0.185(6) Uani 1 1 d . . .
H48A H 0.1088 0.4654 0.4242 0.222 Uiso 1 1 calc R . .
H48B H 0.2011 0.4040 0.3844 0.222 Uiso 1 1 calc R . .
H48C H 0.0521 0.3441 0.3763 0.222 Uiso 1 1 calc R . .
C49 C 0.1912(12) 0.5158(6) 0.2849(7) 0.175(5) Uani 1 1 d . . .
H49A H 0.1856 0.5748 0.3331 0.210 Uiso 1 1 calc R . .
H49B H 0.1726 0.5216 0.2274 0.210 Uiso 1 1 calc R . .
H49C H 0.2770 0.5136 0.2907 0.210 Uiso 1 1 calc R . .
C50 C -0.0353(9) 0.4258(8) 0.2842(7) 0.185(5) Uani 1 1 d . . .
H50A H -0.0385 0.4846 0.3338 0.221 Uiso 1 1 calc R . .
H50B H -0.0977 0.3631 0.2871 0.221 Uiso 1 1 calc R . .
H50C H -0.0548 0.4335 0.2277 0.221 Uiso 1 1 calc R . .
C51 C 0.5805(6) 0.2674(4) -0.1151(4) 0.0792(16) Uani 1 1 d . . .
H51A H 0.6483 0.2752 -0.0706 0.095 Uiso 1 1 calc R . .
H51B H 0.5507 0.3259 -0.0923 0.095 Uiso 1 1 calc R . .
C52 C 0.6297(7) 0.2624(6) -0.2043(6) 0.105(2) Uani 1 1 d . . .
H52A H 0.6191 0.3168 -0.2234 0.126 Uiso 1 1 calc R . .
H52B H 0.7207 0.2702 -0.1999 0.126 Uiso 1 1 calc R . .
C53 C 0.5527(8) 0.1614(7) -0.2668(5) 0.116(3) Uani 1 1 d . . .
H53A H 0.5107 0.1682 -0.3179 0.140 Uiso 1 1 calc R . .
H53B H 0.6072 0.1204 -0.2898 0.140 Uiso 1 1 calc R . .
C54 C 0.4603(10) 0.1125(7) -0.2215(4) 0.155(4) Uani 1 1 d . . .
H54A H 0.3744 0.0997 -0.2490 0.186 Uiso 1 1 calc R . .
H54B H 0.4672 0.0460 -0.2266 0.186 Uiso 1 1 calc R . .
C1S C -0.0590(10) 0.4524(4) -0.0064(14) 0.178(5) Uiso 0.50 1 d PD . .
H1SA H -0.0349 0.4030 0.0129 0.214 Uiso 0.50 1 calc PR . .
H1SB H -0.0944 0.4191 -0.0702 0.214 Uiso 0.50 1 calc PR . .
C2S C -0.1597(9) 0.4836(14) 0.0486(12) 0.178(5) Uiso 0.50 1 d PD . .
H2SA H -0.2296 0.4807 0.0085 0.214 Uiso 0.50 1 calc PR . .
H2SB H -0.1956 0.4356 0.0802 0.214 Uiso 0.50 1 calc PR . .
C3S C -0.0989(18) 0.5927(13) 0.1165(12) 0.178(5) Uiso 0.50 1 d PD . .
H3SA H -0.1635 0.6127 0.1507 0.214 Uiso 0.50 1 calc PR . .
H3SB H -0.0631 0.6400 0.0851 0.214 Uiso 0.50 1 calc PR . .
H3SC H -0.0313 0.5949 0.1571 0.214 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
O3 Na O1 88.45(10) .
O3 Na O5 143.82(13) .
O1 Na O5 97.76(13) .
O3 Na O2 135.50(11) .
O1 Na O2 101.23(10) .
O5 Na O2 78.33(12) .
O3 Na O4 77.84(10) .
O1 Na O4 148.52(10) .
O5 Na O4 110.08(13) .
O2 Na O4 71.51(10) .
O3 Na C1 81.21(10) .
O1 Na C1 66.11(10) .
O5 Na C1 133.80(13) .
O2 Na C1 64.30(10) .
O4 Na C1 83.71(10) .
O3 Na C2 67.72(10) .
O1 Na C2 89.64(10) .
O5 Na C2 147.32(13) .
O2 Na C2 69.01(10) .
O4 Na C2 58.99(9) .
C1 Na C2 26.85(10) .
C12 O1 Na 119.4(2) .
C22 O2 C3 116.5(3) .
C22 O2 Na 121.8(2) .
C3 O2 Na 121.7(3) .
C32 O3 Na 127.0(2) .
C42 O4 C4 117.3(3) .
C42 O4 Na 117.4(2) .
C4 O4 Na 116.5(2) .
C54 O5 C51 110.2(5) .
C54 O5 Na 128.4(4) .
C51 O5 Na 118.0(3) .
C2 C1 C11 122.2(3) .
C2 C1 C21 121.3(3) .
C11 C1 C21 115.9(3) .
C2 C1 Na 78.4(2) .
C11 C1 Na 98.2(2) .
C21 C1 Na 101.2(2) .
C1 C2 C41 122.1(3) .
C1 C2 C31 123.9(3) .
C41 C2 C31 113.4(3) .
C1 C2 Na 74.7(2) .
C41 C2 Na 104.5(2) .
C31 C2 Na 99.7(2) .
C16 C11 C12 119.9(3) .
C16 C11 C1 119.1(3) .
C12 C11 C1 120.9(3) .
O1 C12 C13 122.1(3) .
O1 C12 C11 120.7(3) .
C13 C12 C11 117.1(3) .
C14 C13 C12 122.1(4) .
C13 C14 C15 121.8(4) .
C16 C15 C14 116.1(4) .
C16 C15 C17 121.2(4) .
C14 C15 C17 122.6(4) .
C15 C16 C11 123.0(4) .
C20B C17 C19B 116.1(10) .
C20B C17 C15 112.3(8) .
C18A C17 C15 116.9(6) .
C19B C17 C15 107.6(7) .
C18A C17 C20A 108.7(8) .
C15 C17 C20A 112.2(6) .
C18A C17 C19A 104.1(7) .
C15 C17 C19A 111.2(6) .
C20A C17 C19A 102.5(7) .
C20B C17 C18B 107.4(10) .
C19B C17 C18B 106.5(9) .
C15 C17 C18B 106.4(7) .
C26 C21 C22 117.7(3) .
C26 C21 C1 118.5(3) .
C22 C21 C1 123.6(3) .
O2 C22 C23 123.1(4) .
O2 C22 C21 116.9(3) .
C23 C22 C21 120.0(4) .
C24 C23 C22 120.8(4) .
C23 C24 C25 121.4(4) .
C24 C25 C26 116.7(4) .
C24 C25 C27 122.3(4) .
C26 C25 C27 121.0(4) .
C21 C26 C25 123.3(4) .
C30 C27 C25 110.3(4) .
C30 C27 C29 110.7(6) .
C25 C27 C29 112.2(4) .
C30 C27 C28 110.3(6) .
C25 C27 C28 109.4(4) .
C29 C27 C28 103.8(5) .
C36 C31 C32 119.1(3) .
C36 C31 C2 117.4(3) .
C32 C31 C2 123.4(3) .
O3 C32 C33 121.9(3) .
O3 C32 C31 121.0(3) .
C33 C32 C31 117.1(3) .
C34 C33 C32 122.0(3) .
C33 C34 C35 121.8(3) .
C36 C35 C34 115.7(3) .
C36 C35 C37 121.6(4) .
C34 C35 C37 122.7(4) .
C35 C36 C31 124.2(3) .
C38B C37 C35 112.7(9) .
C40A C37 C35 112.8(5) .
C40A C37 C39A 109.1(7) .
C35 C37 C39A 107.7(5) .
C40A C37 C38A 113.3(6) .
C35 C37 C38A 111.8(5) .
C39A C37 C38A 101.3(6) .
C38B C37 C39B 113.7(11) .
C35 C37 C39B 111.7(7) .
C38B C37 C40B 114.8(10) .
C35 C37 C40B 108.6(5) .
C39B C37 C40B 93.8(8) .
C46 C41 C42 118.0(4) .
C46 C41 C2 120.8(3) .
C42 C41 C2 121.1(3) .
O4 C42 C43 124.5(4) .
O4 C42 C41 115.8(3) .
C43 C42 C41 119.7(4) .
C42 C43 C44 119.7(4) .
C45 C44 C43 122.6(4) .
C44 C45 C46 116.2(4) .
C44 C45 C47 123.2(4) .
C46 C45 C47 120.6(4) .
C45 C46 C41 123.7(4) .
C48 C47 C49 112.6(8) .
C48 C47 C50 105.3(8) .
C49 C47 C50 108.9(8) .
C48 C47 C45 111.0(5) .
C49 C47 C45 107.6(5) .
C50 C47 C45 111.4(5) .
O5 C51 C52 106.2(5) .
C53 C52 C51 105.1(5) .
C54 C53 C52 108.4(6) .
O5 C54 C53 110.1(7) .
C1S C1S C2S 109.7(2) 2_565
C3S C2S C1S 109.7(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na O3 2.270(3) .
Na O1 2.328(3) .
Na O5 2.350(3) .
Na O2 2.473(3) .
Na O4 2.719(3) .
Na C1 2.862(4) .
Na C2 2.906(4) .
O1 C12 1.339(4) .
O2 C22 1.371(5) .
O2 C3 1.425(5) .
O3 C32 1.326(4) .
O4 C42 1.371(5) .
O4 C4 1.435(5) .
O5 C54 1.399(7) .
O5 C51 1.422(6) .
C1 C2 1.340(5) .
C1 C11 1.500(5) .
C1 C21 1.503(5) .
C2 C41 1.490(5) .
C2 C31 1.507(5) .
C11 C16 1.396(5) .
C11 C12 1.406(5) .
C12 C13 1.390(6) .
C13 C14 1.383(6) .
C14 C15 1.394(6) .
C15 C16 1.391(6) .
C15 C17 1.532(6) .
C17 C20B 1.465(17) .
C17 C18A 1.471(12) .
C17 C19B 1.496(16) .
C17 C20A 1.547(12) .
C17 C19A 1.584(12) .
C17 C18B 1.631(16) .
C21 C26 1.395(5) .
C21 C22 1.400(5) .
C22 C23 1.384(6) .
C23 C24 1.380(7) .
C24 C25 1.395(6) .
C25 C26 1.396(6) .
C25 C27 1.527(6) .
C27 C30 1.481(8) .
C27 C29 1.529(8) .
C27 C28 1.538(9) .
C31 C36 1.389(5) .
C31 C32 1.415(5) .
C32 C33 1.396(5) .
C33 C34 1.386(5) .
C34 C35 1.394(6) .
C35 C36 1.388(5) .
C35 C37 1.530(5) .
C37 C38B 1.385(17) .
C37 C40A 1.448(11) .
C37 C39A 1.558(10) .
C37 C38A 1.558(10) .
C37 C39B 1.581(17) .
C37 C40B 1.613(12) .
C41 C46 1.385(5) .
C41 C42 1.405(5) .
C42 C43 1.383(6) .
C43 C44 1.385(7) .
C44 C45 1.383(7) .
C45 C46 1.385(6) .
C45 C47 1.526(7) .
C47 C48 1.470(10) .
C47 C49 1.501(10) .
C47 C50 1.520(10) .
C51 C52 1.529(9) .
C52 C53 1.464(11) .
C53 C54 1.416(10) .
C1S C1S 1.540(2) 2_565
C1S C2S 1.541(2) .
C2S C3S 1.539(2) .
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
O3 Na O1 C12 -48.5(2) .
O5 Na O1 C12 167.3(2) .
O2 Na O1 C12 87.7(2) .
O4 Na O1 C12 14.9(4) .
C1 Na O1 C12 32.5(2) .
C2 Na O1 C12 19.2(2) .
O3 Na O2 C22 71.5(3) .
O1 Na O2 C22 -27.9(3) .
O5 Na O2 C22 -123.6(3) .
O4 Na O2 C22 120.4(3) .
C1 Na O2 C22 28.5(3) .
C2 Na O2 C22 57.3(3) .
O3 Na O2 C3 -111.5(3) .
O1 Na O2 C3 149.2(3) .
O5 Na O2 C3 53.5(3) .
O4 Na O2 C3 -62.6(3) .
C1 Na O2 C3 -154.4(3) .
C2 Na O2 C3 -125.6(3) .
O1 Na O3 C32 101.1(3) .
O5 Na O3 C32 -157.8(3) .
O2 Na O3 C32 -3.3(4) .
O4 Na O3 C32 -50.3(3) .
C1 Na O3 C32 35.1(3) .
C2 Na O3 C32 10.9(3) .
O3 Na O4 C42 109.4(2) .
O1 Na O4 C42 43.3(3) .
O5 Na O4 C42 -107.4(3) .
O2 Na O4 C42 -37.9(2) .
C1 Na O4 C42 27.1(2) .
C2 Na O4 C42 38.2(2) .
O3 Na O4 C4 -103.8(3) .
O1 Na O4 C4 -169.9(3) .
O5 Na O4 C4 39.3(3) .
O2 Na O4 C4 108.9(3) .
C1 Na O4 C4 173.8(3) .
C2 Na O4 C4 -175.0(3) .
O3 Na O5 C54 15.4(8) .
O1 Na O5 C54 113.5(7) .
O2 Na O5 C54 -146.6(7) .
O4 Na O5 C54 -81.5(7) .
C1 Na O5 C54 177.6(7) .
C2 Na O5 C54 -145.0(7) .
O3 Na O5 C51 -141.4(3) .
O1 Na O5 C51 -43.4(4) .
O2 Na O5 C51 56.6(4) .
O4 Na O5 C51 121.7(4) .
C1 Na O5 C51 20.8(4) .
C2 Na O5 C51 58.2(5) .
O3 Na C1 C2 -57.0(2) .
O1 Na C1 C2 -149.3(2) .
O5 Na C1 C2 133.5(2) .
O2 Na C1 C2 94.0(2) .
O4 Na C1 C2 21.6(2) .
O3 Na C1 C11 64.3(2) .
O1 Na C1 C11 -27.90(19) .
O5 Na C1 C11 -105.2(3) .
O2 Na C1 C11 -144.6(2) .
O4 Na C1 C11 142.9(2) .
C2 Na C1 C11 121.3(3) .
O3 Na C1 C21 -177.1(2) .
O1 Na C1 C21 90.7(2) .
O5 Na C1 C21 13.4(3) .
O2 Na C1 C21 -26.0(2) .
O4 Na C1 C21 -98.5(2) .
C2 Na C1 C21 -120.0(3) .
C11 C1 C2 C41 169.8(3) .
C21 C1 C2 C41 -1.6(5) .
Na C1 C2 C41 -97.8(3) .
C11 C1 C2 C31 -0.9(5) .
C21 C1 C2 C31 -172.3(3) .
Na C1 C2 C31 91.5(3) .
C11 C1 C2 Na -92.4(3) .
C21 C1 C2 Na 96.2(3) .
O3 Na C2 C1 116.3(2) .
O1 Na C2 C1 27.9(2) .
O5 Na C2 C1 -76.0(3) .
O2 Na C2 C1 -74.3(2) .
O4 Na C2 C1 -154.8(2) .
O3 Na C2 C41 -123.8(2) .
O1 Na C2 C41 147.7(2) .
O5 Na C2 C41 43.8(4) .
O2 Na C2 C41 45.5(2) .
O4 Na C2 C41 -34.9(2) .
C1 Na C2 C41 119.8(3) .
O3 Na C2 C31 -6.38(19) .
O1 Na C2 C31 -94.8(2) .
O5 Na C2 C31 161.3(3) .
O2 Na C2 C31 163.0(2) .
O4 Na C2 C31 82.5(2) .
C1 Na C2 C31 -122.7(3) .
C2 C1 C11 C16 -75.6(5) .
C21 C1 C11 C16 96.2(4) .
Na C1 C11 C16 -157.0(3) .
C2 C1 C11 C12 107.8(4) .
C21 C1 C11 C12 -80.4(4) .
Na C1 C11 C12 26.4(4) .
Na O1 C12 C13 147.9(3) .
Na O1 C12 C11 -32.0(4) .
C16 C11 C12 O1 179.9(3) .
C1 C11 C12 O1 -3.6(5) .
C16 C11 C12 C13 0.0(5) .
C1 C11 C12 C13 176.6(3) .
O1 C12 C13 C14 178.6(4) .
C11 C12 C13 C14 -1.5(6) .
C12 C13 C14 C15 1.1(7) .
C13 C14 C15 C16 0.9(7) .
C13 C14 C15 C17 -178.0(5) .
C14 C15 C16 C11 -2.4(6) .
C17 C15 C16 C11 176.5(4) .
C12 C11 C16 C15 2.0(6) .
C1 C11 C16 C15 -174.6(4) .
C16 C15 C17 C20B 168.8(9) .
C14 C15 C17 C20B -12.3(11) .
C16 C15 C17 C18A -9.4(9) .
C14 C15 C17 C18A 169.4(7) .
C16 C15 C17 C19B -62.2(9) .
C14 C15 C17 C19B 116.7(8) .
C16 C15 C17 C20A 117.1(7) .
C14 C15 C17 C20A -64.0(8) .
C16 C15 C17 C19A -128.7(6) .
C14 C15 C17 C19A 50.1(8) .
C16 C15 C17 C18B 51.6(8) .
C14 C15 C17 C18B -129.5(7) .
C2 C1 C21 C26 121.2(4) .
C11 C1 C21 C26 -50.7(5) .
Na C1 C21 C26 -155.6(3) .
C2 C1 C21 C22 -54.0(5) .
C11 C1 C21 C22 134.1(4) .
Na C1 C21 C22 29.2(4) .
C3 O2 C22 C23 -22.1(6) .
Na O2 C22 C23 155.1(4) .
C3 O2 C22 C21 158.5(4) .
Na O2 C22 C21 -24.3(5) .
C26 C21 C22 O2 175.7(3) .
C1 C21 C22 O2 -9.1(6) .
C26 C21 C22 C23 -3.8(6) .
C1 C21 C22 C23 171.4(4) .
O2 C22 C23 C24 -178.1(4) .
C21 C22 C23 C24 1.4(7) .
C22 C23 C24 C25 1.0(8) .
C23 C24 C25 C26 -0.7(7) .
C23 C24 C25 C27 -178.6(5) .
C22 C21 C26 C25 4.1(6) .
C1 C21 C26 C25 -171.3(4) .
C24 C25 C26 C21 -1.9(6) .
C27 C25 C26 C21 176.0(4) .
C24 C25 C27 C30 -116.5(7) .
C26 C25 C27 C30 65.8(7) .
C24 C25 C27 C29 7.5(7) .
C26 C25 C27 C29 -170.3(5) .
C24 C25 C27 C28 122.1(6) .
C26 C25 C27 C28 -55.7(6) .
C1 C2 C31 C36 109.3(4) .
C41 C2 C31 C36 -62.1(4) .
Na C2 C31 C36 -172.6(3) .
C1 C2 C31 C32 -74.5(5) .
C41 C2 C31 C32 114.1(4) .
Na C2 C31 C32 3.5(4) .
Na O3 C32 C33 165.7(3) .
Na O3 C32 C31 -13.6(5) .
C36 C31 C32 O3 -179.5(3) .
C2 C31 C32 O3 4.4(5) .
C36 C31 C32 C33 1.2(5) .
C2 C31 C32 C33 -174.9(3) .
O3 C32 C33 C34 178.7(3) .
C31 C32 C33 C34 -1.9(5) .
C32 C33 C34 C35 0.5(6) .
C33 C34 C35 C36 1.7(6) .
C33 C34 C35 C37 -178.5(4) .
C34 C35 C36 C31 -2.5(6) .
C37 C35 C36 C31 177.8(4) .
C32 C31 C36 C35 1.1(6) .
C2 C31 C36 C35 177.4(3) .
C36 C35 C37 C38B -129.9(10) .
C34 C35 C37 C38B 50.3(11) .
C36 C35 C37 C40A 61.3(7) .
C34 C35 C37 C40A -118.4(7) .
C36 C35 C37 C39A -59.2(6) .
C34 C35 C37 C39A 121.1(5) .
C36 C35 C37 C38A -169.6(5) .
C34 C35 C37 C38A 10.7(7) .
C36 C35 C37 C39B -0.4(9) .
C34 C35 C37 C39B 179.8(8) .
C36 C35 C37 C40B 101.7(6) .
C34 C35 C37 C40B -78.1(7) .
C1 C2 C41 C46 -63.9(5) .
C31 C2 C41 C46 107.7(4) .
Na C2 C41 C46 -144.8(3) .
C1 C2 C41 C42 119.1(4) .
C31 C2 C41 C42 -69.3(4) .
Na C2 C41 C42 38.2(4) .
C4 O4 C42 C43 -2.1(6) .
Na O4 C42 C43 144.4(3) .
C4 O4 C42 C41 179.2(3) .
Na O4 C42 C41 -34.3(4) .
C46 C41 C42 O4 176.0(3) .
C2 C41 C42 O4 -6.9(5) .
C46 C41 C42 C43 -2.8(6) .
C2 C41 C42 C43 174.3(4) .
O4 C42 C43 C44 -176.8(4) .
C41 C42 C43 C44 1.9(6) .
C42 C43 C44 C45 0.5(7) .
C43 C44 C45 C46 -1.8(7) .
C43 C44 C45 C47 176.3(5) .
C44 C45 C46 C41 0.9(7) .
C47 C45 C46 C41 -177.3(4) .
C42 C41 C46 C45 1.4(6) .
C2 C41 C46 C45 -175.7(4) .
C44 C45 C47 C48 137.5(8) .
C46 C45 C47 C48 -44.5(9) .
C44 C45 C47 C49 -98.9(8) .
C46 C45 C47 C49 79.1(8) .
C44 C45 C47 C50 20.4(9) .
C46 C45 C47 C50 -161.6(7) .
C54 O5 C51 C52 0.1(8) .
Na O5 C51 C52 160.9(4) .
O5 C51 C52 C53 -2.1(7) .
C51 C52 C53 C54 3.5(9) .
C51 O5 C54 C53 2.2(11) .
Na O5 C54 C53 -156.1(6) .
C52 C53 C54 O5 -3.6(12) .
C1S C1S C2S C3S -15(3) 2_565
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139039896
