#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:57:19 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179040 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/02/4300241.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_4300241
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            'C134 H206 Na6 O12'
_chemical_formula_weight         2146.93
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.1127(12)
_cell_length_b                   24.1127(12)
_cell_length_c                   37.981(2)
_cell_measurement_temperature    173(2)
_cell_volume                     19124.4(17)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            38689
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7032
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.201
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0798P)²+36.7522P] where P(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                6382
_reflns_number_total             8712
_reflns_threshold_expression     >2sigma(I)
_cod_original_cell_volume        19124.3(17)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4300241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.25111(4) 0.69294(4) 0.140609(19) 0.02689(19) Uani 1 1 d . . .
O1 O 0.35688(6) 0.76799(6) 0.13295(3) 0.0241(3) Uani 1 1 d . . .
C1 C 0.3333 0.6667 0.08445(8) 0.0215(6) Uani 1 3 d S . .
H1A H 0.3333 0.6667 0.1102 0.026 Uiso 1 3 calc SR . .
C2 C 0.36069(8) 0.73732(9) 0.07334(5) 0.0229(4) Uani 1 1 d . . .
C3 C 0.36814(8) 0.78392(9) 0.09903(5) 0.0224(4) Uani 1 1 d . . .
C4 C 0.38851(9) 0.84791(9) 0.08703(5) 0.0260(4) Uani 1 1 d . . .
C5 C 0.39603(10) 0.90062(9) 0.11272(5) 0.0320(4) Uani 1 1 d . . .
C6 C 0.41574(15) 0.96445(11) 0.09409(7) 0.0519(7) Uani 1 1 d . . .
H6A H 0.4205 0.9959 0.1112 0.078 Uiso 1 1 calc R . .
H6B H 0.3833 0.9585 0.0774 0.078 Uiso 1 1 calc R . .
H6C H 0.4557 0.9789 0.0821 0.078 Uiso 1 1 calc R . .
C7 C 0.44824(11) 0.91384(11) 0.13980(6) 0.0407(5) Uani 1 1 d . . .
H7A H 0.4505 0.9445 0.1567 0.061 Uiso 1 1 calc R . .
H7B H 0.4887 0.9305 0.1281 0.061 Uiso 1 1 calc R . .
H7C H 0.4382 0.8747 0.1516 0.061 Uiso 1 1 calc R . .
C8 C 0.33203(11) 0.88039(11) 0.13118(6) 0.0394(5) Uani 1 1 d . . .
H8A H 0.3373 0.9131 0.1475 0.059 Uiso 1 1 calc R . .
H8B H 0.3184 0.8410 0.1437 0.059 Uiso 1 1 calc R . .
H8C H 0.3004 0.8743 0.1139 0.059 Uiso 1 1 calc R . .
C9 C 0.40067(10) 0.86162(10) 0.05139(5) 0.0302(4) Uani 1 1 d . . .
H9A H 0.4129 0.9029 0.0439 0.036 Uiso 1 1 calc R . .
C10 C 0.39558(9) 0.81717(10) 0.02617(5) 0.0295(4) Uani 1 1 d . . .
C11 C 0.40396(11) 0.83394(11) -0.01338(5) 0.0358(5) Uani 1 1 d . . .
C12 C 0.45660(14) 0.90281(14) -0.02033(7) 0.0593(8) Uani 1 1 d . . .
H12A H 0.4588 0.9116 -0.0451 0.089 Uiso 1 1 calc R . .
H12B H 0.4969 0.9085 -0.0125 0.089 Uiso 1 1 calc R . .
H12C H 0.4472 0.9317 -0.0078 0.089 Uiso 1 1 calc R . .
C13 C 0.41900(17) 0.78891(15) -0.03424(6) 0.0598(8) Uani 1 1 d . . .
H13A H 0.4270 0.8024 -0.0584 0.090 Uiso 1 1 calc R . .
H13B H 0.3832 0.7461 -0.0330 0.090 Uiso 1 1 calc R . .
H13C H 0.4562 0.7899 -0.0245 0.090 Uiso 1 1 calc R . .
C14 C 0.34073(13) 0.82647(14) -0.02701(6) 0.0482(6) Uani 1 1 d . . .
H14A H 0.3449 0.8374 -0.0516 0.072 Uiso 1 1 calc R . .
H14B H 0.3305 0.8544 -0.0141 0.072 Uiso 1 1 calc R . .
H14C H 0.3071 0.7829 -0.0239 0.072 Uiso 1 1 calc R . .
C15 C 0.37634(9) 0.75590(9) 0.03833(5) 0.0266(4) Uani 1 1 d . . .
H15A H 0.3737 0.7256 0.0222 0.032 Uiso 1 1 calc R . .
O101 O 0.19076(9) 0.71724(9) 0.10627(5) 0.0542(5) Uani 1 1 d . . .
C101 C 0.17613(12) 0.72787(11) 0.07760(7) 0.0424(5) Uani 1 1 d . . .
C102 C 0.10824(12) 0.71313(14) 0.07081(7) 0.0507(6) Uani 1 1 d . . .
H10A H 0.1110 0.7527 0.0621 0.061 Uiso 1 1 calc R . .
C103 C 0.07902(14) 0.66414(16) 0.04148(9) 0.0674(8) Uani 1 1 d . . .
H10B H 0.0798 0.6257 0.0483 0.081 Uiso 1 1 calc R . .
H10C H 0.1050 0.6811 0.0205 0.081 Uiso 1 1 calc R . .
C104 C 0.01029(15) 0.64643(16) 0.03302(9) 0.0730(9) Uani 1 1 d . . .
H10D H -0.0082 0.6107 0.0167 0.088 Uiso 1 1 calc R . .
H10E H 0.0099 0.6825 0.0219 0.088 Uiso 1 1 calc R . .
C105 C -0.02960(15) 0.62809(17) 0.06696(11) 0.0802(10) Uani 1 1 d . . .
H10F H -0.0720 0.6209 0.0614 0.096 Uiso 1 1 calc R . .
H10G H -0.0345 0.5881 0.0757 0.096 Uiso 1 1 calc R . .
C106 C -0.00181(15) 0.67623(18) 0.09478(10) 0.0760(9) Uani 1 1 d . . .
H10H H -0.0272 0.6599 0.1160 0.091 Uiso 1 1 calc R . .
H10I H -0.0027 0.7144 0.0876 0.091 Uiso 1 1 calc R . .
C107 C 0.06676(13) 0.69339(15) 0.10242(8) 0.0575(7) Uani 1 1 d . . .
H10J H 0.0849 0.7280 0.1195 0.069 Uiso 1 1 calc R . .
H10K H 0.0666 0.6567 0.1130 0.069 Uiso 1 1 calc R . .
C108 C 0.22372(12) 0.75733(13) 0.04862(7) 0.0479(6) Uani 1 1 d . . .
H10L H 0.2646 0.7879 0.0583 0.072 Uiso 1 1 calc R . .
H10M H 0.2098 0.7786 0.0325 0.072 Uiso 1 1 calc R . .
H10N H 0.2275 0.7246 0.0364 0.072 Uiso 1 1 calc R . .
Na1B Na -0.11248(4) 0.92845(4) -0.02632(2) 0.02887(19) Uani 1 1 d . . .
O1B O -0.03867(6) 0.89591(6) -0.03401(3) 0.0266(3) Uani 1 1 d . . .
C1B C 0.0000 1.0000 -0.08292(8) 0.0259(7) Uani 1 3 d S . .
H1BA H 0.0000 1.0000 -0.0571 0.031 Uiso 1 3 calc SR . .
C2B C -0.01722(9) 0.93164(9) -0.09398(5) 0.0273(4) Uani 1 1 d . . .
C3B C -0.03784(9) 0.88246(9) -0.06803(5) 0.0253(4) Uani 1 1 d . . .
C4B C -0.05689(9) 0.81881(10) -0.07980(5) 0.0296(4) Uani 1 1 d . . .
C5B C -0.08089(10) 0.76283(10) -0.05375(6) 0.0339(5) Uani 1 1 d . . .
C6B C -0.09985(13) 0.69875(11) -0.07200(7) 0.0493(6) Uani 1 1 d . . .
H6BA H -0.0634 0.7021 -0.0842 0.074 Uiso 1 1 calc R . .
H6BB H -0.1337 0.6888 -0.0885 0.074 Uiso 1 1 calc R . .
H6BC H -0.1143 0.6654 -0.0547 0.074 Uiso 1 1 calc R . .
C7B C -0.02864(11) 0.77465(11) -0.02691(6) 0.0403(5) Uani 1 1 d . . .
H7BA H -0.0143 0.8151 -0.0155 0.060 Uiso 1 1 calc R . .
H7BB H 0.0068 0.7751 -0.0388 0.060 Uiso 1 1 calc R . .
H7BC H -0.0456 0.7411 -0.0096 0.060 Uiso 1 1 calc R . .
C8B C -0.14096(10) 0.75476(11) -0.03489(6) 0.0393(5) Uani 1 1 d . . .
H8BA H -0.1298 0.7921 -0.0209 0.059 Uiso 1 1 calc R . .
H8BB H -0.1581 0.7178 -0.0199 0.059 Uiso 1 1 calc R . .
H8BC H -0.1725 0.7494 -0.0521 0.059 Uiso 1 1 calc R . .
C9B C -0.05510(10) 0.80782(11) -0.11575(6) 0.0363(5) Uani 1 1 d . . .
H9BA H -0.0690 0.7661 -0.1231 0.044 Uiso 1 1 calc R . .
C10B C -0.03381(11) 0.85562(11) -0.14116(6) 0.0385(5) Uani 1 1 d . . .
C11B C -0.03605(14) 0.83965(13) -0.18062(6) 0.0492(6) Uani 1 1 d . . .
C12B C -0.0081(3) 0.7966(3) -0.18725(8) 0.1142(18) Uani 1 1 d . . .
H12D H -0.0054 0.7916 -0.2122 0.171 Uiso 1 1 calc R . .
H12E H -0.0352 0.7555 -0.1767 0.171 Uiso 1 1 calc R . .
H12F H 0.0339 0.8155 -0.1771 0.171 Uiso 1 1 calc R . .
C13B C -0.10440(17) 0.8077(2) -0.19276(8) 0.0851(11) Uani 1 1 d . . .
H13D H -0.1065 0.7975 -0.2173 0.128 Uiso 1 1 calc R . .
H13E H -0.1210 0.8361 -0.1892 0.128 Uiso 1 1 calc R . .
H13F H -0.1294 0.7691 -0.1795 0.128 Uiso 1 1 calc R . .
C14B C 0.0030(2) 0.90038(17) -0.20298(7) 0.0865(12) Uani 1 1 d . . .
H14D H 0.0027 0.8885 -0.2271 0.130 Uiso 1 1 calc R . .
H14E H 0.0464 0.9231 -0.1946 0.130 Uiso 1 1 calc R . .
H14F H -0.0156 0.9274 -0.2012 0.130 Uiso 1 1 calc R . .
C15B C -0.01430(11) 0.91685(11) -0.12927(5) 0.0346(5) Uani 1 1 d . . .
H15B H 0.0016 0.9500 -0.1456 0.042 Uiso 1 1 calc R . .
O201 O -0.20706(8) 0.87401(9) -0.05647(5) 0.0526(5) Uani 1 1 d . . .
C201 C -0.23234(12) 0.85746(11) -0.08521(7) 0.0447(6) Uani 1 1 d . . .
C202 C -0.30059(12) 0.84391(12) -0.09102(7) 0.0467(6) Uani 1 1 d . . .
H20A H -0.3243 0.8025 -0.1030 0.056 Uiso 1 1 calc R . .
C203 C -0.33525(13) 0.83938(14) -0.05697(7) 0.0519(6) Uani 1 1 d . . .
H20B H -0.3112 0.8790 -0.0439 0.062 Uiso 1 1 calc R . .
H20C H -0.3376 0.8049 -0.0427 0.062 Uiso 1 1 calc R . .
C204 C -0.40277(15) 0.82720(17) -0.06367(9) 0.0685(8) Uani 1 1 d . . .
H20D H -0.4281 0.7858 -0.0748 0.082 Uiso 1 1 calc R . .
H20E H -0.4229 0.8264 -0.0414 0.082 Uiso 1 1 calc R . .
C205 C -0.40143(17) 0.87842(19) -0.08692(10) 0.0791(10) Uani 1 1 d . . .
H20F H -0.3794 0.9193 -0.0749 0.095 Uiso 1 1 calc R . .
H20G H -0.4449 0.8687 -0.0917 0.095 Uiso 1 1 calc R . .
C206 C -0.36774(16) 0.88281(18) -0.12124(9) 0.0754(10) Uani 1 1 d . . .
H20H H -0.3657 0.9174 -0.1353 0.090 Uiso 1 1 calc R . .
H20I H -0.3923 0.8433 -0.1343 0.090 Uiso 1 1 calc R . .
C207 C -0.29978(15) 0.89478(15) -0.11522(8) 0.0623(8) Uani 1 1 d . . .
H20J H -0.2809 0.8941 -0.1376 0.075 Uiso 1 1 calc R . .
H20K H -0.2736 0.9368 -0.1048 0.075 Uiso 1 1 calc R . .
C208 C -0.19698(14) 0.85105(16) -0.11587(8) 0.0622(8) Uani 1 1 d . . .
H20L H -0.1661 0.8401 -0.1076 0.093 Uiso 1 1 calc R . .
H20M H -0.1755 0.8909 -0.1284 0.093 Uiso 1 1 calc R . .
H20N H -0.2267 0.8180 -0.1313 0.093 Uiso 1 1 calc R . .
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 O1 129.42(7) . 15 ?
O101 Na1 O1 109.38(7) . . ?
O1 Na1 O1 95.71(5) 15 . ?
O101 Na1 O1 113.85(7) . 2_665 ?
O1 Na1 O1 94.60(5) 15 2_665 ?
O1 Na1 O1 112.15(6) . 2_665 ?
O101 Na1 C3 89.15(7) . 2_665 ?
O1 Na1 C3 122.10(6) 15 2_665 ?
O1 Na1 C3 111.27(6) . 2_665 ?
O1 Na1 C3 28.21(5) 2_665 2_665 ?
O101 Na1 C3 89.93(7) . . ?
O1 Na1 C3 120.23(5) 15 . ?
O1 Na1 C3 24.62(5) . . ?
O1 Na1 C3 109.10(5) 2_665 . ?
C3 Na1 C3 96.89(8) 2_665 . ?
O101 Na1 Na1 135.33(6) . 15 ?
O1 Na1 Na1 47.75(4) 15 15 ?
O1 Na1 Na1 115.28(4) . 15 ?
O1 Na1 Na1 47.22(3) 2_665 15 ?
C3 Na1 Na1 74.35(4) 2_665 15 ?
C3 Na1 Na1 132.42(4) . 15 ?
O101 Na1 Na1 131.24(6) . 14_455 ?
O1 Na1 Na1 48.77(4) 15 14_455 ?
O1 Na1 Na1 47.31(3) . 14_455 ?
O1 Na1 Na1 114.81(4) 2_665 14_455 ?
C3 Na1 Na1 136.45(4) 2_665 14_455 ?
C3 Na1 Na1 71.56(4) . 14_455 ?
Na1 Na1 Na1 83.21(3) 15 14_455 ?
O101 Na1 Na1 133.12(6) . 3_565 ?
O1 Na1 Na1 87.02(4) 15 3_565 ?
O1 Na1 Na1 27.91(4) . 3_565 ?
O1 Na1 Na1 86.53(4) 2_665 3_565 ?
C3 Na1 Na1 94.11(4) 2_665 3_565 ?
C3 Na1 Na1 43.23(4) . 3_565 ?
Na1 Na1 Na1 90.0 15 3_565 ?
Na1 Na1 Na1 48.396(17) 14_455 3_565 ?
O101 Na1 Na1 136.28(6) . 2_665 ?
O1 Na1 Na1 86.45(4) 15 2_665 ?
O1 Na1 Na1 87.04(4) . 2_665 ?
O1 Na1 Na1 27.39(4) 2_665 2_665 ?
C3 Na1 Na1 47.38(4) 2_665 2_665 ?
C3 Na1 Na1 91.00(4) . 2_665 ?
Na1 Na1 Na1 48.396(17) 15 2_665 ?
Na1 Na1 Na1 90.0 14_455 2_665 ?
Na1 Na1 Na1 60.0 3_565 2_665 ?
C3 O1 Na1 161.53(12) . 14_455 ?
C3 O1 Na1 109.64(11) . . ?
Na1 O1 Na1 84.94(5) 14_455 . ?
C3 O1 Na1 96.03(10) . 3_565 ?
Na1 O1 Na1 84.02(5) 14_455 3_565 ?
Na1 O1 Na1 124.70(6) . 3_565 ?
C2 C1 C2 112.86(11) . 2_665 ?
C2 C1 C2 112.86(11) . 3_565 ?
C2 C1 C2 112.86(11) 2_665 3_565 ?
C15 C2 C3 119.40(17) . . ?
C15 C2 C1 120.81(18) . . ?
C3 C2 C1 119.76(17) . . ?
O1 C3 C2 120.37(16) . . ?
O1 C3 C4 121.73(16) . . ?
C2 C3 C4 117.90(16) . . ?
O1 C3 Na1 55.76(8) . 3_565 ?
C2 C3 Na1 89.83(11) . 3_565 ?
C4 C3 Na1 124.97(12) . 3_565 ?
O1 C3 Na1 45.73(8) . . ?
C2 C3 Na1 94.68(11) . . ?
C4 C3 Na1 129.77(12) . . ?
Na1 C3 Na1 89.39(6) 3_565 . ?
C9 C4 C3 118.80(17) . . ?
C9 C4 C5 119.82(17) . . ?
C3 C4 C5 121.38(16) . . ?
C7 C5 C8 110.52(18) . . ?
C7 C5 C6 106.88(19) . . ?
C8 C5 C6 106.66(19) . . ?
C7 C5 C4 110.06(17) . . ?
C8 C5 C4 110.01(17) . . ?
C6 C5 C4 112.63(17) . . ?
C4 C9 C10 123.96(18) . . ?
C15 C10 C9 116.29(17) . . ?
C15 C10 C11 122.25(18) . . ?
C9 C10 C11 121.14(18) . . ?
C12 C11 C13 108.7(2) . . ?
C12 C11 C14 107.9(2) . . ?
C13 C11 C14 108.5(2) . . ?
C12 C11 C10 112.47(19) . . ?
C13 C11 C10 111.42(18) . . ?
C14 C11 C10 107.82(17) . . ?
C10 C15 C2 123.54(18) . . ?
C101 O101 Na1 151.10(18) . . ?
O101 C101 C108 121.9(2) . . ?
O101 C101 C102 119.9(2) . . ?
C108 C101 C102 118.1(2) . . ?
C107 C102 C101 114.5(2) . . ?
C107 C102 C103 111.7(2) . . ?
C101 C102 C103 109.6(2) . . ?
C102 C103 C104 112.9(3) . . ?
C103 C104 C105 109.9(3) . . ?
C106 C105 C104 113.9(3) . . ?
C105 C106 C107 111.0(3) . . ?
C102 C107 C106 113.6(3) . . ?
O201 Na1B O1B 117.44(7) . . ?
O201 Na1B O1B 124.47(7) . 11_455 ?
O1B Na1B O1B 95.20(6) . 11_455 ?
O201 Na1B O1B 111.65(6) . 3_465 ?
O1B Na1B O1B 110.83(7) . 3_465 ?
O1B Na1B O1B 94.28(6) 11_455 3_465 ?
O201 Na1B C3B 89.33(6) . 3_465 ?
O1B Na1B C3B 110.15(6) . 3_465 ?
O1B Na1B C3B 121.58(6) 11_455 3_465 ?
O1B Na1B C3B 27.89(5) 3_465 3_465 ?
O201 Na1B C3B 97.69(6) . . ?
O1B Na1B C3B 25.02(5) . . ?
O1B Na1B C3B 120.08(6) 11_455 . ?
O1B Na1B C3B 108.42(6) 3_465 . ?
C3B Na1B C3B 96.28(8) 3_465 . ?
O201 Na1B Na1B 127.81(6) . 11_455 ?
O1B Na1B Na1B 114.73(4) . 11_455 ?
O1B Na1B Na1B 47.39(4) 11_455 11_455 ?
O1B Na1B Na1B 47.42(3) 3_465 11_455 ?
C3B Na1B Na1B 74.20(4) 3_465 11_455 ?
C3B Na1B Na1B 132.54(4) . 11_455 ?
O201 Na1B Na1B 133.78(6) . 12_665 ?
O1B Na1B Na1B 47.50(3) . 12_665 ?
O1B Na1B Na1B 48.23(4) 11_455 12_665 ?
O1B Na1B Na1B 114.35(4) 3_465 12_665 ?
C3B Na1B Na1B 135.71(4) 3_465 12_665 ?
C3B Na1B Na1B 71.99(4) . 12_665 ?
Na1B Na1B Na1B 83.04(3) 11_455 12_665 ?
O201 Na1B Na1B 135.92(6) . 3_465 ?
O1B Na1B Na1B 86.33(4) . 3_465 ?
O1B Na1B Na1B 85.86(4) 11_455 3_465 ?
O1B Na1B Na1B 26.80(4) 3_465 3_465 ?
C3B Na1B Na1B 46.68(4) 3_465 3_465 ?
C3B Na1B Na1B 90.95(4) . 3_465 ?
Na1B Na1B Na1B 48.479(17) 11_455 3_465 ?
Na1B Na1B Na1B 90.0 12_665 3_465 ?
O201 Na1B Na1B 141.06(6) . 2_675 ?
O1B Na1B Na1B 27.23(4) . 2_675 ?
O1B Na1B Na1B 86.34(4) 11_455 2_675 ?
O1B Na1B Na1B 85.92(4) 3_465 2_675 ?
C3B Na1B Na1B 93.39(4) 3_465 2_675 ?
C3B Na1B Na1B 43.40(4) . 2_675 ?
Na1B Na1B Na1B 90.0 11_455 2_675 ?
Na1B Na1B Na1B 48.479(17) 12_665 2_675 ?
Na1B Na1B Na1B 60.0 3_465 2_675 ?
C3B O1B Na1B 108.36(11) . . ?
C3B O1B Na1B 161.11(12) . 12_665 ?
Na1B O1B Na1B 85.11(5) . 12_665 ?
C3B O1B Na1B 97.44(11) . 2_675 ?
Na1B O1B Na1B 125.97(7) . 2_675 ?
Na1B O1B Na1B 84.35(5) 12_665 2_675 ?
C2B C1B C2B 112.89(11) . 2_675 ?
C2B C1B C2B 112.89(11) . 3_465 ?
C2B C1B C2B 112.89(11) 2_675 3_465 ?
C15B C2B C3B 119.44(18) . . ?
C15B C2B C1B 120.8(2) . . ?
C3B C2B C1B 119.72(18) . . ?
O1B C3B C2B 120.54(17) . . ?
O1B C3B C4B 121.70(17) . . ?
C2B C3B C4B 117.77(17) . . ?
O1B C3B Na1B 54.67(9) . 2_675 ?
C2B C3B Na1B 91.17(11) . 2_675 ?
C4B C3B Na1B 124.59(13) . 2_675 ?
O1B C3B Na1B 46.63(8) . . ?
C2B C3B Na1B 94.70(12) . . ?
C4B C3B Na1B 129.05(13) . . ?
Na1B C3B Na1B 89.92(6) 2_675 . ?
C9B C4B C3B 118.92(19) . . ?
C9B C4B C5B 119.85(18) . . ?
C3B C4B C5B 121.20(17) . . ?
C7B C5B C4B 110.61(17) . . ?
C7B C5B C8B 110.38(18) . . ?
C4B C5B C8B 109.17(17) . . ?
C7B C5B C6B 106.87(19) . . ?
C4B C5B C6B 112.63(18) . . ?
C8B C5B C6B 107.11(18) . . ?
C10B C9B C4B 123.74(19) . . ?
C15B C10B C9B 116.52(19) . . ?
C15B C10B C11B 122.4(2) . . ?
C9B C10B C11B 121.0(2) . . ?
C13B C11B C12B 110.3(3) . . ?
C13B C11B C14B 108.1(3) . . ?
C12B C11B C14B 106.8(3) . . ?
C13B C11B C10B 108.6(2) . . ?
C12B C11B C10B 111.2(2) . . ?
C14B C11B C10B 111.7(2) . . ?
C10B C15B C2B 123.5(2) . . ?
C201 O201 Na1B 146.02(19) . . ?
O201 C201 C208 121.0(2) . . ?
O201 C201 C202 120.7(2) . . ?
C208 C201 C202 118.4(2) . . ?
C203 C202 C207 110.9(2) . . ?
C203 C202 C201 112.9(2) . . ?
C207 C202 C201 109.7(2) . . ?
C202 C203 C204 111.7(2) . . ?
C205 C204 C203 110.9(3) . . ?
C204 C205 C206 110.7(3) . . ?
C205 C206 C207 111.8(3) . . ?
C202 C207 C206 110.9(3) . . ?
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 2.2393(18) . ?
Na1 O1 2.2754(14) 15 ?
Na1 O1 2.2911(15) . ?
Na1 O1 2.3315(15) 2_665 ?
Na1 C3 2.8046(19) 2_665 ?
Na1 C3 3.0132(19) . ?
Na1 Na1 3.0833(11) 15 ?
Na1 Na1 3.0833(11) 14_455 ?
Na1 Na1 4.0946(13) 3_565 ?
Na1 Na1 4.0946(13) 2_665 ?
O1 C3 1.333(2) . ?
O1 Na1 2.2754(14) 14_455 ?
O1 Na1 2.3315(15) 3_565 ?
C1 C2 1.546(2) . ?
C1 C2 1.546(2) 2_665 ?
C1 C2 1.546(2) 3_565 ?
C2 C15 1.394(3) . ?
C2 C3 1.430(3) . ?
C3 C4 1.440(3) . ?
C3 Na1 2.8046(19) 3_565 ?
C4 C9 1.389(3) . ?
C4 C5 1.539(3) . ?
C5 C7 1.531(3) . ?
C5 C8 1.536(3) . ?
C5 C6 1.537(3) . ?
C9 C10 1.397(3) . ?
C10 C15 1.388(3) . ?
C10 C11 1.542(3) . ?
C11 C12 1.527(3) . ?
C11 C13 1.527(3) . ?
C11 C14 1.533(3) . ?
O101 C101 1.211(3) . ?
C101 C108 1.489(4) . ?
C101 C102 1.513(3) . ?
C102 C107 1.481(4) . ?
C102 C103 1.517(4) . ?
C103 C104 1.525(4) . ?
C104 C105 1.535(5) . ?
C105 C106 1.461(5) . ?
C106 C107 1.518(4) . ?
Na1B O201 2.2896(18) . ?
Na1B O1B 2.2946(15) . ?
Na1B O1B 2.2985(15) 11_455 ?
Na1B O1B 2.3282(15) 3_465 ?
Na1B C3B 2.830(2) 3_465 ?
Na1B C3B 2.996(2) . ?
Na1B Na1B 3.1064(11) 11_455 ?
Na1B Na1B 3.1064(11) 12_665 ?
Na1B Na1B 4.1184(13) 3_465 ?
Na1B Na1B 4.1184(13) 2_675 ?
O1B C3B 1.335(2) . ?
O1B Na1B 2.2985(15) 12_665 ?
O1B Na1B 2.3282(15) 2_675 ?
C1B C2B 1.543(2) . ?
C1B C2B 1.543(2) 2_675 ?
C1B C2B 1.543(2) 3_465 ?
C2B C15B 1.398(3) . ?
C2B C3B 1.426(3) . ?
C3B C4B 1.436(3) . ?
C3B Na1B 2.830(2) 2_675 ?
C4B C9B 1.396(3) . ?
C4B C5B 1.534(3) . ?
C5B C7B 1.533(3) . ?
C5B C8B 1.539(3) . ?
C5B C6B 1.539(3) . ?
C9B C10B 1.390(3) . ?
C10B C15B 1.382(3) . ?
C10B C11B 1.542(3) . ?
C11B C13B 1.501(4) . ?
C11B C12B 1.513(4) . ?
C11B C14B 1.541(4) . ?
O201 C201 1.216(3) . ?
C201 C208 1.496(4) . ?
C201 C202 1.525(3) . ?
C202 C203 1.514(4) . ?
C202 C207 1.525(4) . ?
C203 C204 1.524(4) . ?
C204 C205 1.505(5) . ?
C205 C206 1.511(5) . ?
C206 C207 1.532(4) . ?
