#------------------------------------------------------------------------------
#$Date: 2014-07-12 01:16:09 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/02/4300238.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_4300238
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_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C144 H178 Na6 O12'
_chemical_formula_weight         2238.80
_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                105.4390(10)
_cell_angle_beta                 109.5170(10)
_cell_angle_gamma                99.1820(10)
_cell_formula_units_Z            1
_cell_length_a                   14.2323(2)
_cell_length_b                   14.8545(3)
_cell_length_c                   18.3521(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3390.56(12)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20205
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         13516
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.249
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=3D1/[σ²(Fo²)+(0.1412P)²+1.5253P] where P=3D(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2719
_reflns_number_gt                7495
_reflns_number_total             13516
_reflns_threshold_expression     >2sigma(I)
_cod_original_cell_volume        3390.56(11)
_cod_database_code               4300238
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
Na1 Na 0.05784(10) 0.35716(10) 0.41952(7) 0.0385(3) Uani 1 1 d . . .
Na2 Na -0.18335(10) 0.42751(10) 0.48330(7) 0.0396(3) Uani 1 1 d . . .
Na3 Na -0.01465(10) 0.62348(10) 0.42334(7) 0.0390(3) Uani 1 1 d . . .
O1 O 0.06601(17) 0.49727(17) 0.38565(12) 0.0354(5) Uani 1 1 d . . .
O2 O -0.09651(17) 0.31913(17) 0.44241(12) 0.0344(5) Uani 1 1 d . . .
O3 O -0.16009(16) 0.56899(17) 0.44544(12) 0.0346(5) Uani 1 1 d . . .
O101 O 0.0817(2) 0.2465(2) 0.31185(16) 0.0580(8) Uani 1 1 d . . .
O201 O -0.3524(2) 0.3541(3) 0.4413(2) 0.0835(11) Uani 1 1 d . . .
O301 O -0.0344(3) 0.7129(2) 0.34145(18) 0.0761(10) Uani 1 1 d . . .
C1 C -0.1513(2) 0.4111(2) 0.32175(18) 0.0313(7) Uani 1 1 d . . .
H1A H -0.1033 0.4405 0.3797 0.038 Uiso 1 1 calc R . .
C2 C -0.0981(3) 0.4526(3) 0.27299(18) 0.0346(8) Uani 1 1 d . . .
C3 C 0.0124(3) 0.4901(3) 0.30818(18) 0.0348(8) Uani 1 1 d . . .
C4 C 0.0612(3) 0.5204(3) 0.2584(2) 0.0403(8) Uani 1 1 d . . .
C5 C 0.1799(3) 0.5603(3) 0.2916(2) 0.0450(9) Uani 1 1 d . . .
C6 C 0.2152(3) 0.6568(3) 0.3630(2) 0.0562(11) Uani 1 1 d . . .
H6A H 0.1935 0.6470 0.4052 0.084 Uiso 1 1 calc R . .
H6B H 0.1850 0.7035 0.3433 0.084 Uiso 1 1 calc R . .
H6C H 0.2894 0.6805 0.3853 0.084 Uiso 1 1 calc R . .
C7 C 0.2166(3) 0.5814(4) 0.2262(2) 0.0625(12) Uani 1 1 d . . .
H7A H 0.1960 0.5226 0.1803 0.094 Uiso 1 1 calc R . .
H7B H 0.2907 0.6060 0.2498 0.094 Uiso 1 1 calc R . .
H7C H 0.1860 0.6287 0.2080 0.094 Uiso 1 1 calc R . .
C8 C 0.2348(3) 0.4873(3) 0.3201(2) 0.0519(10) Uani 1 1 d . . .
H8A H 0.2141 0.4719 0.3610 0.078 Uiso 1 1 calc R . .
H8B H 0.3085 0.5153 0.3431 0.078 Uiso 1 1 calc R . .
H8C H 0.2163 0.4292 0.2739 0.078 Uiso 1 1 calc R . .
C9 C -0.0024(3) 0.5124(3) 0.1787(2) 0.0455(9) Uani 1 1 d . . .
H9A H 0.0296 0.5308 0.1462 0.055 Uiso 1 1 calc R . .
C10 C -0.1093(3) 0.4792(3) 0.1448(2) 0.0439(9) Uani 1 1 d . . .
C11 C -0.1721(3) 0.4708(3) 0.0553(2) 0.0537(11) Uani 1 1 d . . .
C12 C -0.1482(4) 0.3906(4) -0.0027(2) 0.0713(14) Uani 1 1 d . . .
H12A H -0.0753 0.4070 0.0094 0.107 Uiso 1 1 calc R . .
H12B H -0.1861 0.3846 -0.0587 0.107 Uiso 1 1 calc R . .
H12C H -0.1682 0.3300 0.0049 0.107 Uiso 1 1 calc R . .
C13 C -0.2879(4) 0.4440(5) 0.0335(3) 0.0827(17) Uani 1 1 d . . .
H13A H -0.3043 0.4933 0.0693 0.124 Uiso 1 1 calc R . .
H13B H -0.3087 0.3829 0.0402 0.124 Uiso 1 1 calc R . .
H13C H -0.3242 0.4387 -0.0226 0.124 Uiso 1 1 calc R . .
C14 C -0.1408(4) 0.5666(4) 0.0420(3) 0.0737(14) Uani 1 1 d . . .
H14A H -0.0678 0.5835 0.0544 0.111 Uiso 1 1 calc R . .
H14B H -0.1563 0.6169 0.0775 0.111 Uiso 1 1 calc R . .
H14C H -0.1786 0.5597 -0.0143 0.111 Uiso 1 1 calc R . .
C15 C -0.1557(3) 0.4512(3) 0.19395(19) 0.0393(8) Uani 1 1 d . . .
H15A H -0.2277 0.4309 0.1736 0.047 Uiso 1 1 calc R . .
C16 C -0.1665(3) 0.3011(3) 0.29953(18) 0.0345(8) Uani 1 1 d . . .
C17 C -0.1409(2) 0.2603(3) 0.36352(18) 0.0336(8) Uani 1 1 d . . .
C18 C -0.1598(3) 0.1570(3) 0.3406(2) 0.0380(8) Uani 1 1 d . . .
C19 C -0.1344(3) 0.1071(3) 0.4060(2) 0.0473(9) Uani 1 1 d . . .
C20 C -0.0174(3) 0.1392(3) 0.4566(2) 0.0554(11) Uani 1 1 d . . .
H20A H 0.0052 0.2085 0.4824 0.083 Uiso 1 1 calc R . .
H20B H 0.0177 0.1197 0.4210 0.083 Uiso 1 1 calc R . .
H20C H -0.0016 0.1095 0.4981 0.083 Uiso 1 1 calc R . .
C21 C -0.1656(4) -0.0044(3) 0.3676(3) 0.0705(14) Uani 1 1 d . . .
H21A H -0.1491 -0.0319 0.4105 0.106 Uiso 1 1 calc R . .
H21B H -0.1285 -0.0232 0.3336 0.106 Uiso 1 1 calc R . .
H21C H -0.2388 -0.0275 0.3347 0.106 Uiso 1 1 calc R . .
C22 C -0.1927(3) 0.1338(3) 0.4623(2) 0.0577(11) Uani 1 1 d . . .
H22A H -0.1742 0.2031 0.4876 0.087 Uiso 1 1 calc R . .
H22B H -0.1743 0.1050 0.5043 0.087 Uiso 1 1 calc R . .
H22C H -0.2661 0.1100 0.4303 0.087 Uiso 1 1 calc R . .
C23 C -0.2018(3) 0.1013(3) 0.2570(2) 0.0427(9) Uani 1 1 d . . .
H23A H -0.2149 0.0343 0.2426 0.051 Uiso 1 1 calc R . .
C24 C -0.2254(3) 0.1403(3) 0.1938(2) 0.0420(9) Uani 1 1 d . . .
C25 C -0.2725(3) 0.0727(3) 0.1034(2) 0.0503(10) Uani 1 1 d . . .
C26 C -0.2935(5) 0.1273(4) 0.0440(2) 0.0879(18) Uani 1 1 d . . .
H26A H -0.2300 0.1718 0.0540 0.132 Uiso 1 1 calc R . .
H26B H -0.3424 0.1627 0.0516 0.132 Uiso 1 1 calc R . .
H26C H -0.3216 0.0822 -0.0113 0.132 Uiso 1 1 calc R . .
C27 C -0.1996(4) 0.0120(4) 0.0873(3) 0.0678(13) Uani 1 1 d . . .
H27A H -0.1343 0.0543 0.0980 0.102 Uiso 1 1 calc R . .
H27B H -0.2298 -0.0305 0.0309 0.102 Uiso 1 1 calc R . .
H27C H -0.1888 -0.0258 0.1228 0.102 Uiso 1 1 calc R . .
C28 C -0.3761(4) 0.0019(4) 0.0854(3) 0.0743(14) Uani 1 1 d . . .
H28A H -0.3648 -0.0336 0.1229 0.111 Uiso 1 1 calc R . .
H28B H -0.4032 -0.0427 0.0299 0.111 Uiso 1 1 calc R . .
H28C H -0.4247 0.0379 0.0922 0.111 Uiso 1 1 calc R . .
C29 C -0.2058(3) 0.2400(3) 0.21741(19) 0.0401(9) Uani 1 1 d . . .
H29A H -0.2195 0.2679 0.1766 0.048 Uiso 1 1 calc R . .
C30 C -0.2521(2) 0.4401(2) 0.31624(18) 0.0320(7) Uani 1 1 d . . .
C31 C -0.2481(2) 0.5231(2) 0.37901(18) 0.0314(7) Uani 1 1 d . . .
C32 C -0.3418(3) 0.5516(3) 0.37001(19) 0.0357(8) Uani 1 1 d . . .
C33 C -0.3449(3) 0.6386(3) 0.4365(2) 0.0470(10) Uani 1 1 d . . .
C34 C -0.2664(3) 0.7322(3) 0.4504(3) 0.0615(12) Uani 1 1 d . . .
H34A H -0.1984 0.7225 0.4644 0.092 Uiso 1 1 calc R . .
H34B H -0.2664 0.7844 0.4944 0.092 Uiso 1 1 calc R . .
H34C H -0.2855 0.7480 0.4009 0.092 Uiso 1 1 calc R . .
C35 C -0.4524(3) 0.6582(4) 0.4134(3) 0.0684(14) Uani 1 1 d . . .
H35A H -0.4702 0.6726 0.3633 0.103 Uiso 1 1 calc R . .
H35B H -0.4507 0.7124 0.4567 0.103 Uiso 1 1 calc R . .
H35C H -0.5033 0.6017 0.4057 0.103 Uiso 1 1 calc R . .
C36 C -0.3210(3) 0.6168(3) 0.5174(2) 0.0602(12) Uani 1 1 d . . .
H36A H -0.2543 0.6044 0.5342 0.090 Uiso 1 1 calc R . .
H36B H -0.3730 0.5608 0.5089 0.090 Uiso 1 1 calc R . .
H36C H -0.3208 0.6716 0.5594 0.090 Uiso 1 1 calc R . .
C37 C -0.4316(3) 0.4970(3) 0.3004(2) 0.0409(8) Uani 1 1 d . . .
H37A H -0.4916 0.5169 0.2944 0.049 Uiso 1 1 calc R . .
C38 C -0.4370(3) 0.4143(3) 0.2391(2) 0.0390(8) Uani 1 1 d . . .
C39 C -0.5382(3) 0.3601(3) 0.1637(2) 0.0485(10) Uani 1 1 d . . .
C40 C -0.5597(5) 0.4203(5) 0.1084(3) 0.103(2) Uani 1 1 d . . .
H40A H -0.5043 0.4306 0.0902 0.154 Uiso 1 1 calc R . .
H40B H -0.5646 0.4819 0.1384 0.154 Uiso 1 1 calc R . .
H40C H -0.6237 0.3868 0.0616 0.154 Uiso 1 1 calc R . .
C41 C -0.5363(4) 0.2621(4) 0.1146(3) 0.106(2) Uani 1 1 d . . .
H41A H -0.4803 0.2697 0.0967 0.159 Uiso 1 1 calc R . .
H41B H -0.6007 0.2321 0.0675 0.159 Uiso 1 1 calc R . .
H41C H -0.5267 0.2219 0.1482 0.159 Uiso 1 1 calc R . .
C42 C -0.6282(4) 0.3417(5) 0.1902(4) 0.111(2) Uani 1 1 d . . .
H42A H -0.6911 0.3072 0.1425 0.167 Uiso 1 1 calc R . .
H42B H -0.6353 0.4026 0.2194 0.167 Uiso 1 1 calc R . .
H42C H -0.6150 0.3037 0.2256 0.167 Uiso 1 1 calc R . .
C43 C -0.3454(3) 0.3878(3) 0.24959(19) 0.0368(8) Uani 1 1 d . . .
H43A H -0.3464 0.3327 0.2104 0.044 Uiso 1 1 calc R . .
C101 C 0.0475(3) 0.2651(3) 0.2495(3) 0.0537(10) Uani 1 1 d . . .
H10A H 0.0067 0.3081 0.2493 0.064 Uiso 1 1 calc R . .
C102 C 0.0648(3) 0.2258(3) 0.1741(2) 0.0499(10) Uani 1 1 d . . .
C103 C 0.1190(3) 0.1566(3) 0.1663(3) 0.0608(12) Uani 1 1 d . . .
H10B H 0.1448 0.1334 0.2092 0.073 Uiso 1 1 calc R . .
C104 C 0.1348(4) 0.1221(4) 0.0952(3) 0.0823(17) Uani 1 1 d . . .
H10C H 0.1704 0.0750 0.0898 0.099 Uiso 1 1 calc R . .
C105 C 0.0984(5) 0.1569(5) 0.0327(3) 0.0918(19) Uani 1 1 d . . .
H10D H 0.1090 0.1330 -0.0153 0.110 Uiso 1 1 calc R . .
C106 C 0.0463(5) 0.2267(5) 0.0399(3) 0.0912(18) Uani 1 1 d . . .
H10E H 0.0235 0.2517 -0.0022 0.109 Uiso 1 1 calc R . .
C107 C 0.0281(4) 0.2596(4) 0.1103(3) 0.0746(14) Uani 1 1 d . . .
H10F H -0.0095 0.3052 0.1146 0.090 Uiso 1 1 calc R . .
C201 C -0.4464(6) 0.3225(5) 0.4036(4) 0.115(2) Uiso 1 1 d . . .
H20F H -0.4921 0.3584 0.4116 0.138 Uiso 1 1 calc R . .
C202 C -0.4843(4) 0.2136(5) 0.3389(3) 0.089(2) Uani 1 1 d . . .
C203 C -0.5895(7) 0.1798(6) 0.3251(5) 0.127(3) Uani 1 1 d . . .
H20D H -0.6227 0.2158 0.3528 0.152 Uiso 1 1 calc R . .
C204 C -0.6433(5) 0.0793(5) 0.2607(5) 0.099(2) Uani 1 1 d . . .
H20G H -0.7122 0.0469 0.2454 0.118 Uiso 1 1 calc R . .
C205 C -0.5787(5) 0.0417(5) 0.2277(4) 0.0979(19) Uani 1 1 d . . .
H20I H -0.6039 -0.0180 0.1854 0.117 Uiso 1 1 calc R . .
C206 C -0.4733(8) 0.0944(10) 0.2584(6) 0.166(5) Uani 1 1 d . . .
H20E H -0.4333 0.0644 0.2342 0.199 Uiso 1 1 calc R . .
C207 C -0.4160(12) 0.1938(18) 0.3257(12) 0.350(16) Uani 1 1 d . . .
H20H H -0.3462 0.2278 0.3490 0.420 Uiso 1 1 calc R . .
C301 C -0.0638(5) 0.7433(5) 0.2866(3) 0.0885(17) Uani 1 1 d . . .
H30A H -0.0134 0.7785 0.2754 0.106 Uiso 1 1 calc R . .
C302 C -0.1729(4) 0.7304(4) 0.2347(3) 0.0667(13) Uani 1 1 d . . .
C303 C -0.1957(5) 0.7765(4) 0.1775(3) 0.0804(15) Uani 1 1 d . . .
H30B H -0.1422 0.8158 0.1724 0.096 Uiso 1 1 calc R . .
C304 C -0.2970(5) 0.7651(4) 0.1278(4) 0.0939(18) Uani 1 1 d . . .
H30C H -0.3125 0.7963 0.0893 0.113 Uiso 1 1 calc R . .
C305 C -0.3749(6) 0.7059(6) 0.1365(4) 0.125(3) Uani 1 1 d . . .
H30D H -0.4439 0.6959 0.1031 0.149 Uiso 1 1 calc R . .
C306 C -0.3505(6) 0.6630(6) 0.1934(5) 0.130(3) Uani 1 1 d . . .
H30E H -0.4036 0.6252 0.2002 0.156 Uiso 1 1 calc R . .
C307 C -0.2499(5) 0.6732(4) 0.2419(4) 0.0877(16) Uani 1 1 d . . .
H30F H -0.2350 0.6407 0.2794 0.105 Uiso 1 1 calc R . .
C401 C 0.0689(6) -0.0691(6) 0.1991(5) 0.115(2) Uani 1 1 d . . .
H40D H 0.0251 -0.0646 0.1504 0.138 Uiso 1 1 calc R . .
C402 C 0.1276(8) -0.1345(6) 0.1966(5) 0.133(3) Uani 1 1 d . . .
H40E H 0.1212 -0.1761 0.1462 0.159 Uiso 1 1 calc R . .
C403 C 0.1940(7) -0.1380(5) 0.2671(5) 0.111(2) Uani 1 1 d . . .
H40F H 0.2338 -0.1819 0.2658 0.133 Uiso 1 1 calc R . .
C404 C 0.2025(5) -0.0780(6) 0.3394(4) 0.104(2) Uani 1 1 d . . .
H40G H 0.2493 -0.0800 0.3881 0.124 Uiso 1 1 calc R . .
C405 C 0.1445(6) -0.0149(5) 0.3427(4) 0.0968(19) Uani 1 1 d . . .
H40H H 0.1521 0.0266 0.3935 0.116 Uiso 1 1 calc R . .
C406 C 0.0752(6) -0.0112(5) 0.2726(5) 0.0994(19) Uani 1 1 d . . .
H40I H 0.0328 0.0301 0.2748 0.119 Uiso 1 1 calc R . .
C71 C -0.5287(13) 1.0010(12) 0.5604(9) 0.106(5) Uiso 0.40 1 d PD . .
C73 C -0.4959(14) 0.9205(9) 0.4487(9) 0.107(5) Uiso 0.40 1 d PD . .
C72A C -0.5000 1.0000 0.5000 0.124(16) Uiso 0.22 2 d SPD . 1
C74A C -0.435(3) 0.924(3) 0.409(2) 0.139(13) Uiso 0.22 1 d PD . 1
C75A C -0.473(3) 0.861(3) 0.302(2) 0.129(12) Uiso 0.22 1 d P A 1
C72B C -0.5297(18) 0.9207(12) 0.5076(11) 0.055(6) Uiso 0.18 1 d PD . 2
C74B C -0.522(3) 0.880(3) 0.3686(13) 0.120(13) Uiso 0.18 1 d PD . 2
C75B C -0.537(4) 0.836(3) 0.2911(18) 0.110(12) Uiso 0.18 1 d PD B 2
C76B C -0.587(2) 0.773(2) 0.1898(17) 0.074(7) Uiso 0.18 1 d P B 2
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
O3 Na1 O1 96.32(9) 2_566 . ?
O3 Na1 O101 131.45(10) 2_566 . ?
O1 Na1 O101 103.30(10) . . ?
O3 Na1 O2 94.21(8) 2_566 . ?
O1 Na1 O2 108.47(9) . . ?
O101 Na1 O2 119.80(10) . . ?
O3 Na1 C17 123.52(10) 2_566 . ?
O1 Na1 C17 108.23(10) . . ?
O101 Na1 C17 91.68(11) . . ?
O2 Na1 C17 30.17(8) . . ?
O3 Na1 C101 146.63(11) 2_566 . ?
O1 Na1 C101 83.87(11) . . ?
O101 Na1 C101 22.36(10) . . ?
O2 Na1 C101 117.49(10) . . ?
C17 Na1 C101 87.34(11) . . ?
O3 Na1 C16 141.44(9) 2_566 . ?
O1 Na1 C16 83.11(9) . . ?
O101 Na1 C16 85.36(10) . . ?
O2 Na1 C16 50.74(8) . . ?
C17 Na1 C16 28.10(9) . . ?
C101 Na1 C16 71.87(10) . . ?
O3 Na1 Na3 47.90(6) 2_566 2_566 ?
O1 Na1 Na3 113.42(7) . 2_566 ?
O101 Na1 Na3 143.23(10) . 2_566 ?
O2 Na1 Na3 46.74(6) . 2_566 ?
C17 Na1 Na3 75.63(8) . 2_566 ?
C101 Na1 Na3 158.64(10) . 2_566 ?
C16 Na1 Na3 96.91(7) . 2_566 ?
O3 Na1 Na2 50.04(7) 2_566 2_566 ?
O1 Na1 Na2 46.60(6) . 2_566 ?
O101 Na1 Na2 127.17(9) . 2_566 ?
O2 Na1 Na2 111.71(7) . 2_566 ?
C17 Na1 Na2 134.39(9) . 2_566 ?
C101 Na1 Na2 118.83(10) . 2_566 ?
C16 Na1 Na2 121.66(8) . 2_566 ?
Na3 Na1 Na2 82.51(5) 2_566 2_566 ?
O3 Na1 Na2 86.03(6) 2_566 . ?
O1 Na1 Na2 84.46(6) . . ?
O101 Na1 Na2 139.21(9) . . ?
O2 Na1 Na2 26.43(6) . . ?
C17 Na1 Na2 48.65(7) . . ?
C101 Na1 Na2 126.99(9) . . ?
C16 Na1 Na2 55.46(6) . . ?
Na3 Na1 Na2 47.65(3) 2_566 . ?
Na2 Na1 Na2 87.31(4) 2_566 . ?
O201 Na2 O1 127.30(11) . 2_566 ?
O201 Na2 O2 111.28(14) . . ?
O1 Na2 O2 97.19(9) 2_566 . ?
O201 Na2 O3 111.09(12) . . ?
O1 Na2 O3 94.31(9) 2_566 . ?
O2 Na2 O3 114.60(9) . . ?
O201 Na2 C31 85.38(12) . . ?
O1 Na2 C31 122.92(11) 2_566 . ?
O2 Na2 C31 113.70(9) . . ?
O3 Na2 C31 29.78(9) . . ?
O201 Na2 C30 82.69(11) . . ?
O1 Na2 C30 143.63(11) 2_566 . ?
O2 Na2 C30 87.94(9) . . ?
O3 Na2 C30 51.75(9) . . ?
C31 Na2 C30 28.71(9) . . ?
O201 Na2 Na3 131.69(12) . 2_566 ?
O1 Na2 Na3 50.71(6) 2_566 2_566 ?
O2 Na2 Na3 46.88(6) . 2_566 ?
O3 Na2 Na3 117.22(7) . 2_566 ?
C31 Na2 Na3 140.33(9) . 2_566 ?
C30 Na2 Na3 127.77(8) . 2_566 ?
O201 Na2 C1 104.47(11) . . ?
O1 Na2 C1 128.17(10) 2_566 . ?
O2 Na2 C1 61.86(8) . . ?
O3 Na2 C1 60.89(8) . . ?
C31 Na2 C1 51.85(9) . . ?
C30 Na2 C1 29.38(8) . . ?
Na3 Na2 C1 98.39(7) 2_566 . ?
O201 Na2 Na1 130.82(13) . 2_566 ?
O1 Na2 Na1 48.26(7) 2_566 2_566 ?
O2 Na2 Na1 117.89(8) . 2_566 ?
O3 Na2 Na1 46.35(6) . 2_566 ?
C31 Na2 Na1 74.71(8) . 2_566 ?
C30 Na2 Na1 97.75(8) . 2_566 ?
Na3 Na2 Na1 86.16(5) 2_566 2_566 ?
C1 Na2 Na1 97.63(8) . 2_566 ?
O201 Na2 Na3 135.60(10) . . ?
O1 Na2 Na3 86.52(7) 2_566 . ?
O2 Na2 Na3 88.08(7) . . ?
O3 Na2 Na3 28.91(5) . . ?
C31 Na2 Na3 50.31(7) . . ?
C30 Na2 Na3 57.57(7) . . ?
Na3 Na2 Na3 91.04(4) 2_566 . ?
C1 Na2 Na3 49.04(7) . . ?
Na1 Na2 Na3 48.68(3) 2_566 . ?
O201 Na2 Na1 135.01(12) . . ?
O1 Na2 Na1 88.00(7) 2_566 . ?
O2 Na2 Na1 27.43(6) . . ?
O3 Na2 Na1 89.74(6) . . ?
C31 Na2 Na1 98.17(7) . . ?
C30 Na2 Na1 80.18(7) . . ?
Na3 Na2 Na1 47.58(3) 2_566 . ?
C1 Na2 Na1 50.81(6) . . ?
Na1 Na2 Na1 92.69(4) 2_566 . ?
Na3 Na2 Na1 61.66(3) . . ?
O301 Na3 O2 123.73(12) . 2_566 ?
O301 Na3 O3 114.89(12) . . ?
O2 Na3 O3 96.06(9) 2_566 . ?
O301 Na3 O1 112.80(11) . . ?
O2 Na3 O1 93.79(9) 2_566 . ?
O3 Na3 O1 113.18(10) . . ?
O301 Na3 C3 87.92(12) . . ?
O2 Na3 C3 122.64(10) 2_566 . ?
O3 Na3 C3 113.12(11) . . ?
O1 Na3 C3 29.97(8) . . ?
O301 Na3 C2 86.92(11) . . ?
O2 Na3 C2 143.04(10) 2_566 . ?
O3 Na3 C2 87.15(9) . . ?
O1 Na3 C2 52.06(8) . . ?
C3 Na3 C2 29.17(10) . . ?
O301 Na3 Na1 131.42(10) . 2_566 ?
O2 Na3 Na1 49.84(6) 2_566 2_566 ?
O3 Na3 Na1 46.65(6) . 2_566 ?
O1 Na3 Na1 115.61(7) . 2_566 ?
C3 Na3 Na1 139.14(9) . 2_566 ?
C2 Na3 Na1 126.66(8) . 2_566 ?
O301 Na3 Na2 128.76(11) . 2_566 ?
O2 Na3 Na2 47.76(6) 2_566 2_566 ?
O3 Na3 Na2 116.27(7) . 2_566 ?
O1 Na3 Na2 46.41(6) . 2_566 ?
C3 Na3 Na2 74.91(8) . 2_566 ?
C2 Na3 Na2 98.08(8) . 2_566 ?
Na1 Na3 Na2 84.77(4) 2_566 2_566 ?
O301 Na3 C1 109.49(11) . . ?
O2 Na3 C1 126.69(10) 2_566 . ?
O3 Na3 C1 61.32(8) . . ?
O1 Na3 C1 60.36(8) . . ?
C3 Na3 C1 51.81(10) . . ?
C2 Na3 C1 29.18(8) . . ?
Na1 Na3 C1 97.48(7) 2_566 . ?
Na2 Na3 C1 96.97(7) 2_566 . ?
O301 Na3 Na2 141.22(11) . . ?
O2 Na3 Na2 86.62(7) 2_566 . ?
O3 Na3 Na2 30.13(6) . . ?
O1 Na3 Na2 85.40(7) . . ?
C3 Na3 Na2 95.04(9) . . ?
C2 Na3 Na2 77.90(7) . . ?
Na1 Na3 Na2 48.81(4) 2_566 . ?
Na2 Na3 Na2 88.96(4) 2_566 . ?
C1 Na3 Na2 48.76(6) . . ?
C3 O1 Na2 155.7(2) . 2_566 ?
C3 O1 Na1 118.8(2) . . ?
Na2 O1 Na1 85.13(8) 2_566 . ?
C3 O1 Na3 85.35(17) . . ?
Na2 O1 Na3 82.89(8) 2_566 . ?
Na1 O1 Na3 126.62(10) . . ?
C17 O2 Na3 157.9(2) . 2_566 ?
C17 O2 Na2 116.32(18) . . ?
Na3 O2 Na2 85.36(8) 2_566 . ?
C17 O2 Na1 86.69(17) . . ?
Na3 O2 Na1 83.42(8) 2_566 . ?
Na2 O2 Na1 126.14(11) . . ?
C31 O3 Na1 157.14(19) . 2_566 ?
C31 O3 Na3 117.07(18) . . ?
Na1 O3 Na3 85.45(9) 2_566 . ?
C31 O3 Na2 87.44(18) . . ?
Na1 O3 Na2 83.61(8) 2_566 . ?
Na3 O3 Na2 120.96(10) . . ?
C101 O101 Na1 109.4(3) . . ?
C201 O201 Na2 164.8(4) . . ?
C301 O301 Na3 165.3(4) . . ?
C2 C1 C16 111.7(2) . . ?
C2 C1 C30 113.1(3) . . ?
C16 C1 C30 112.6(3) . . ?
C2 C1 Na2 150.8(2) . . ?
C16 C1 Na2 91.81(17) . . ?
C30 C1 Na2 70.19(15) . . ?
C2 C1 Na3 68.76(18) . . ?
C16 C1 Na3 150.6(2) . . ?
C30 C1 Na3 92.41(19) . . ?
Na2 C1 Na3 82.20(8) . . ?
C15 C2 C3 120.0(3) . . ?
C15 C2 C1 120.9(3) . . ?
C3 C2 C1 119.1(3) . . ?
C15 C2 Na3 125.2(2) . . ?
C3 C2 Na3 65.05(17) . . ?
C1 C2 Na3 82.07(17) . . ?
O1 C3 C2 119.5(3) . . ?
O1 C3 C4 122.5(3) . . ?
C2 C3 C4 118.0(3) . . ?
O1 C3 Na3 64.68(15) . . ?
C2 C3 Na3 85.78(18) . . ?
C4 C3 Na3 119.4(2) . . ?
C9 C4 C3 118.0(3) . . ?
C9 C4 C5 121.0(3) . . ?
C3 C4 C5 121.0(3) . . ?
C6 C5 C8 110.3(3) . . ?
C6 C5 C4 109.3(3) . . ?
C8 C5 C4 111.2(3) . . ?
C6 C5 C7 106.8(3) . . ?
C8 C5 C7 106.5(3) . . ?
C4 C5 C7 112.6(3) . . ?
C10 C9 C4 124.6(3) . . ?
C9 C10 C15 116.9(3) . . ?
C9 C10 C11 120.5(3) . . ?
C15 C10 C11 122.6(3) . . ?
C13 C11 C14 108.8(4) . . ?
C13 C11 C12 108.3(4) . . ?
C14 C11 C12 109.0(3) . . ?
C13 C11 C10 111.9(3) . . ?
C14 C11 C10 110.4(4) . . ?
C12 C11 C10 108.3(3) . . ?
C10 C15 C2 122.4(3) . . ?
C29 C16 C17 119.4(3) . . ?
C29 C16 C1 120.9(3) . . ?
C17 C16 C1 119.7(3) . . ?
C29 C16 Na1 125.1(2) . . ?
C17 C16 Na1 61.36(17) . . ?
C1 C16 Na1 84.51(18) . . ?
O2 C17 C16 119.6(3) . . ?
O2 C17 C18 122.1(3) . . ?
C16 C17 C18 118.3(3) . . ?
O2 C17 Na1 63.15(16) . . ?
C16 C17 Na1 90.5(2) . . ?
C18 C17 Na1 114.4(2) . . ?
C23 C18 C17 118.5(3) . . ?
C23 C18 C19 120.1(3) . . ?
C17 C18 C19 121.5(3) . . ?
C20 C19 C21 106.8(3) . . ?
C20 C19 C22 110.5(3) . . ?
C21 C19 C22 107.7(4) . . ?
C20 C19 C18 109.3(3) . . ?
C21 C19 C18 112.6(3) . . ?
C22 C19 C18 109.9(3) . . ?
C18 C23 C24 124.0(3) . . ?
C29 C24 C23 116.5(3) . . ?
C29 C24 C25 123.4(3) . . ?
C23 C24 C25 120.0(3) . . ?
C26 C25 C27 108.9(4) . . ?
C26 C25 C24 112.6(3) . . ?
C27 C25 C24 110.0(3) . . ?
C26 C25 C28 107.9(4) . . ?
C27 C25 C28 107.7(4) . . ?
C24 C25 C28 109.7(3) . . ?
C24 C29 C16 123.4(3) . . ?
C43 C30 C31 120.3(3) . . ?
C43 C30 C1 120.7(3) . . ?
C31 C30 C1 119.0(3) . . ?
C43 C30 Na2 127.1(2) . . ?
C31 C30 Na2 64.99(16) . . ?
C1 C30 Na2 80.43(16) . . ?
O3 C31 C30 119.9(3) . . ?
O3 C31 C32 122.1(3) . . ?
C30 C31 C32 117.9(3) . . ?
O3 C31 Na2 62.78(15) . . ?
C30 C31 Na2 86.30(19) . . ?
C32 C31 Na2 119.3(2) . . ?
C37 C32 C31 118.5(3) . . ?
C37 C32 C33 120.3(3) . . ?
C31 C32 C33 121.1(3) . . ?
C34 C33 C36 110.2(3) . . ?
C34 C33 C32 110.9(3) . . ?
C36 C33 C32 109.3(3) . . ?
C34 C33 C35 107.1(3) . . ?
C36 C33 C35 106.7(3) . . ?
C32 C33 C35 112.5(3) . . ?
C32 C37 C38 124.2(3) . . ?
C43 C38 C37 116.2(3) . . ?
C43 C38 C39 123.1(3) . . ?
C37 C38 C39 120.7(3) . . ?
C41 C39 C40 108.8(4) . . ?
C41 C39 C42 106.2(5) . . ?
C40 C39 C42 109.0(5) . . ?
C41 C39 C38 112.9(3) . . ?
C40 C39 C38 109.5(4) . . ?
C42 C39 C38 110.3(3) . . ?
C38 C43 C30 122.9(3) . . ?
O101 C101 C102 125.8(4) . . ?
O101 C101 Na1 48.3(2) . . ?
C102 C101 Na1 168.7(3) . . ?
C107 C102 C103 119.1(4) . . ?
C107 C102 C101 119.2(4) . . ?
C103 C102 C101 121.7(4) . . ?
C104 C103 C102 120.2(4) . . ?
C105 C104 C103 120.0(4) . . ?
C104 C105 C106 120.7(4) . . ?
C105 C106 C107 119.4(5) . . ?
C102 C107 C106 120.6(4) . . ?
O201 C201 C202 114.5(7) . . ?
C207 C202 C203 145.5(15) . . ?
C207 C202 C201 109.4(14) . . ?
C203 C202 C201 105.0(7) . . ?
C202 C203 C204 113.8(6) . . ?
C205 C204 C203 112.2(6) . . ?
C204 C205 C206 119.6(7) . . ?
C205 C206 C207 129.2(11) . . ?
C202 C207 C206 99.1(16) . . ?
O301 C301 C302 125.9(5) . . ?
C307 C302 C303 119.8(5) . . ?
C307 C302 C301 120.6(5) . . ?
C303 C302 C301 119.6(5) . . ?
C304 C303 C302 120.8(6) . . ?
C303 C304 C305 118.3(6) . . ?
C306 C305 C304 119.6(7) . . ?
C305 C306 C307 122.0(7) . . ?
C302 C307 C306 119.4(6) . . ?
C406 C401 C402 120.0(7) . . ?
C403 C402 C401 119.8(7) . . ?
C404 C403 C402 119.7(7) . . ?
C403 C404 C405 121.1(7) . . ?
C404 C405 C406 120.5(6) . . ?
C405 C406 C401 118.8(7) . . ?
C73 C71 C72A 62.9(6) 2_476 . ?
C73 C71 C72B 119.7(8) 2_476 . ?
C72A C71 C72B 56.9(9) . . ?
C73 C71 C74A 60.4(12) 2_476 2_476 ?
C72A C71 C74A 119.1(16) . 2_476 ?
C72B C71 C74A 157(3) . 2_476 ?
C73 C71 C74B 48.7(13) 2_476 2_476 ?
C72A C71 C74B 107.0(15) . 2_476 ?
C72B C71 C74B 157(2) . 2_476 ?
C74A C71 C74B 42(2) 2_476 2_476 ?
C71 C73 C74A 65(2) 2_476 . ?
C71 C73 C72B 117.2(8) 2_476 . ?
C74A C73 C72B 162(3) . . ?
C71 C73 C72A 61.0(6) 2_476 . ?
C74A C73 C72A 122(2) . . ?
C72B C73 C72A 56.2(9) . . ?
C71 C73 C74B 87(2) 2_476 . ?
C74A C73 C74B 53(2) . . ?
C72B C73 C74B 142(3) . . ?
C72A C73 C74B 138(2) . . ?
C71 C72A C71 180.000(9) 2_476 . ?
C71 C72A C73 123.9(9) 2_476 2_476 ?
C71 C72A C73 56.1(9) . 2_476 ?
C71 C72A C73 56.1(9) 2_476 . ?
C71 C72A C73 123.9(9) . . ?
C73 C72A C73 180.000(7) 2_476 . ?
C73 C74A C71 54.7(12) . 2_476 ?
C73 C74A C75A 124(3) . . ?
C71 C74A C75A 124(3) 2_476 . ?
C71 C72B C73 122.8(12) . . ?
C75B C74B C73 173(5) . . ?
C75B C74B C71 137(4) . 2_476 ?
C73 C74B C71 44.5(12) . 2_476 ?
C74B C75B C76B 166(4) . . ?
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 O3 2.258(2) 2_566 ?
Na1 O1 2.322(3) . ?
Na1 O101 2.371(3) . ?
Na1 O2 2.381(3) . ?
Na1 C17 2.664(4) . ?
Na1 C101 2.997(4) . ?
Na1 C16 3.036(3) . ?
Na1 Na3 3.0946(17) 2_566 ?
Na1 Na2 3.101(2) 2_566 ?
Na1 Na2 4.1742(18) . ?
Na2 O201 2.247(3) . ?
Na2 O1 2.261(2) 2_566 ?
Na2 O2 2.301(3) . ?
Na2 O3 2.391(3) . ?
Na2 C31 2.686(3) . ?
Na2 C30 2.958(3) . ?
Na2 Na3 3.0978(18) 2_566 ?
Na2 C1 3.100(3) . ?
Na2 Na1 3.101(2) 2_566 ?
Na2 Na3 4.085(2) . ?
Na3 O301 2.236(3) . ?
Na3 O2 2.269(2) 2_566 ?
Na3 O3 2.303(3) . ?
Na3 O1 2.416(3) . ?
Na3 C3 2.664(3) . ?
Na3 C2 2.930(4) . ?
Na3 Na1 3.0946(17) 2_566 ?
Na3 Na2 3.0978(18) 2_566 ?
Na3 C1 3.114(4) . ?
O1 C3 1.335(4) . ?
O1 Na2 2.261(2) 2_566 ?
O2 C17 1.341(4) . ?
O2 Na3 2.269(2) 2_566 ?
O3 C31 1.336(4) . ?
O3 Na1 2.258(2) 2_566 ?
O101 C101 1.209(5) . ?
O201 C201 1.223(8) . ?
O301 C301 1.190(6) . ?
C1 C2 1.533(4) . ?
C1 C16 1.535(5) . ?
C1 C30 1.542(4) . ?
C2 C15 1.400(4) . ?
C2 C3 1.432(5) . ?
C3 C4 1.437(5) . ?
C4 C9 1.401(5) . ?
C4 C5 1.541(5) . ?
C5 C6 1.535(6) . ?
C5 C8 1.536(5) . ?
C5 C7 1.542(5) . ?
C9 C10 1.382(5) . ?
C10 C15 1.390(5) . ?
C10 C11 1.546(5) . ?
C11 C13 1.518(6) . ?
C11 C14 1.530(7) . ?
C11 C12 1.537(6) . ?
C16 C29 1.398(4) . ?
C16 C17 1.430(4) . ?
C17 C18 1.432(5) . ?
C18 C23 1.395(5) . ?
C18 C19 1.547(5) . ?
C19 C20 1.530(5) . ?
C19 C21 1.540(6) . ?
C19 C22 1.541(6) . ?
C23 C24 1.398(5) . ?
C24 C29 1.380(5) . ?
C24 C25 1.538(5) . ?
C25 C26 1.505(6) . ?
C25 C27 1.528(6) . ?
C25 C28 1.544(7) . ?
C30 C43 1.394(5) . ?
C30 C31 1.424(4) . ?
C31 C32 1.433(4) . ?
C32 C37 1.397(5) . ?
C32 C33 1.542(5) . ?
C33 C34 1.540(6) . ?
C33 C36 1.540(6) . ?
C33 C35 1.543(5) . ?
C37 C38 1.399(5) . ?
C38 C43 1.388(5) . ?
C38 C39 1.531(5) . ?
C39 C41 1.505(6) . ?
C39 C40 1.512(6) . ?
C39 C42 1.526(7) . ?
C101 C102 1.470(5) . ?
C102 C107 1.373(6) . ?
C102 C103 1.385(5) . ?
C103 C104 1.376(5) . ?
C104 C105 1.361(7) . ?
C105 C106 1.372(7) . ?
C106 C107 1.380(6) . ?
C201 C202 1.608(9) . ?
C202 C207 1.141(10) . ?
C202 C203 1.413(9) . ?
C203 C204 1.517(10) . ?
C204 C205 1.372(9) . ?
C205 C206 1.416(11) . ?
C206 C207 1.53(3) . ?
C301 C302 1.474(7) . ?
C302 C307 1.341(7) . ?
C302 C303 1.380(6) . ?
C303 C304 1.378(8) . ?
C304 C305 1.383(9) . ?
C305 C306 1.342(9) . ?
C306 C307 1.368(9) . ?
C401 C406 1.359(9) . ?
C401 C402 1.379(11) . ?
C402 C403 1.344(10) . ?
C403 C404 1.341(9) . ?
C404 C405 1.348(9) . ?
C405 C406 1.355(9) . ?
C71 C73 1.235(17) 2_476 ?
C71 C72A 1.302(10) . ?
C71 C72B 1.316(11) . ?
C71 C74A 1.37(4) 2_476 ?
C71 C74B 1.76(4) 2_476 ?
C73 C71 1.235(17) 2_476 ?
C73 C74A 1.316(12) . ?
C73 C72B 1.323(11) . ?
C73 C72A 1.324(10) . ?
C73 C74B 1.325(11) . ?
C72A C71 1.302(10) 2_476 ?
C72A C73 1.324(10) 2_476 ?
C74A C71 1.37(4) 2_476 ?
C74A C75A 1.78(5) . ?
C74B C75B 1.323(11) . ?
C74B C71 1.76(4) 2_476 ?
C75B C76B 1.68(4) . ?
_journal_paper_doi 10.1021/ic991309q
