#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:44:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178665 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/76/4077621.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_4077621
loop_
_publ_author_name
'Aspinall, Helen C.'
'Bickley, Jamie F.'
'Dwyer, Jennifer L. M.'
'Greeves, Nicholas'
'Kelly, Richard V.'
'Steiner, Alexander'
_publ_section_title
;
 Pinwheel-Shaped Heterobimetallic Lanthanide Alkali Metal
 Binaphtholates:  Ionic Size Matters!
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5416
_journal_paper_doi               10.1021/om0006256
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C84 H84 Na3 O12 Y'
_chemical_formula_weight         1443.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :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                   15.1989(16)
_cell_length_b                   15.1989(16)
_cell_length_c                   55.338(9)
_cell_measurement_temperature    213(2)
_cell_volume                     11071(2)
_computing_cell_refinement       'CELL (STOE, 1997b)'
_computing_data_collection       'EXPOSE (STOE, 1997a)'
_computing_data_reduction        'INTEGRATE (STOE, 1997c)'
_computing_molecular_graphics    'ORTEP 3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'image plate'
_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  0.1488
_diffrn_reflns_av_sigmaI/netI    0.1493
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            19853
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4535
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3211
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0469P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                1812
_reflns_number_total             3211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0006256.cif
_cod_data_source_block           jlmd235
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               4077621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'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+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'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+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
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
C1 C 0.2530(9) -0.0391(9) 0.0580(2) 0.079(4) Uani 1 1 d . . .
H1 H 0.2587 -0.0462 0.0747 0.095 Uiso 1 1 calc R . .
C2 C 0.2059(7) 0.0090(7) 0.05008(17) 0.047(3) Uani 1 1 d . . .
H2 H 0.1733 0.0305 0.0611 0.056 Uiso 1 1 calc R . .
C3 C 0.2047(7) 0.0279(7) 0.0250(2) 0.043(3) Uani 1 1 d . . .
C4 C 0.2507(7) -0.0021(7) 0.00848(17) 0.037(3) Uani 1 1 d . . .
C5 C 0.2897(7) -0.0672(7) 0.01678(19) 0.051(3) Uani 1 1 d . . .
C6 C 0.2950(7) -0.0801(7) 0.0415(2) 0.053(3) Uani 1 1 d . . .
C7 C 0.3445(9) -0.1356(9) 0.0496(3) 0.085(4) Uani 1 1 d . . .
H7 H 0.3472 -0.1471 0.0662 0.102 Uiso 1 1 calc R . .
C8 C 0.3848(9) -0.1695(11) 0.0343(4) 0.096(6) Uani 1 1 d . . .
H8 H 0.4225 -0.1988 0.0401 0.115 Uiso 1 1 calc R . .
C9 C 0.3738(9) -0.1637(8) 0.0101(3) 0.086(4) Uani 1 1 d . . .
H9 H 0.3944 -0.1988 -0.0003 0.104 Uiso 1 1 calc R . .
C10 C 0.3341(7) -0.1092(7) 0.0005(2) 0.066(3) Uani 1 1 d . . .
H10 H 0.3354 -0.0988 -0.0162 0.079 Uiso 1 1 calc R . .
C11 C 0.2493(7) 0.0160(7) -0.01762(17) 0.038(3) Uani 1 1 d . . .
C12 C 0.1621(8) -0.0165(8) -0.03071(18) 0.039(3) Uani 1 1 d . . .
C13 C 0.1615(9) -0.0017(8) -0.0561(2) 0.058(3) Uani 1 1 d . . .
H13 H 0.1001 -0.0283 -0.0647 0.069 Uiso 1 1 calc R . .
C14 C 0.2558(10) 0.0540(8) -0.0680(2) 0.061(3) Uani 1 1 d . . .
H14 H 0.2577 0.0643 -0.0847 0.073 Uiso 1 1 calc R . .
C15 C 0.3427(10) 0.0923(8) -0.0554(2) 0.055(3) Uani 1 1 d . . .
C16 C 0.3420(8) 0.0783(7) -0.03063(19) 0.041(3) Uani 1 1 d . . .
C17 C 0.4378(8) 0.1256(7) -0.0184(2) 0.064(3) Uani 1 1 d . . .
H17 H 0.4410 0.1171 -0.0017 0.077 Uiso 1 1 calc R . .
C18 C 0.5295(8) 0.1865(7) -0.0321(3) 0.071(4) Uani 1 1 d . . .
H18 H 0.5936 0.2230 -0.0248 0.085 Uiso 1 1 calc R . .
C19 C 0.5163(13) 0.1876(10) -0.0576(3) 0.095(5) Uani 1 1 d . . .
H19 H 0.5755 0.2215 -0.0671 0.114 Uiso 1 1 calc R . .
C20 C 0.4343(10) 0.1480(9) -0.0684(3) 0.084(5) Uani 1 1 d . . .
H20 H 0.4328 0.1550 -0.0853 0.101 Uiso 1 1 calc R . .
O1 O 0.1549(5) 0.0780(5) 0.01752(11) 0.0451(19) Uani 1 1 d . . .
O2 O 0.0686(5) -0.0742(5) -0.02101(10) 0.0352(17) Uani 1 1 d . . .
O3 O 0.3047(9) 0.3281(11) -0.0433(3) 0.068(5) Uiso 0.60(3) 1 d PDU A 1
C21 C 0.2561(12) 0.3789(13) -0.0528(4) 0.067(6) Uiso 0.60(3) 1 d PDU A 1
H21 H 0.2224 0.3947 -0.0398 0.081 Uiso 0.60(3) 1 calc PR A 1
H21 H 0.2048 0.3358 -0.0647 0.081 Uiso 0.60(3) 1 calc PR A 1
C22 C 0.3344(13) 0.4737(14) -0.0644(4) 0.093(8) Uiso 0.60(3) 1 d PDU A 1
H22 H 0.3264 0.4694 -0.0820 0.111 Uiso 0.60(3) 1 calc PR A 1
H22 H 0.3296 0.5321 -0.0586 0.111 Uiso 0.60(3) 1 calc PR A 1
C23 C 0.4307(12) 0.4832(14) -0.0575(4) 0.076(7) Uiso 0.60(3) 1 d PDU A 1
H23 H 0.4712 0.5462 -0.0484 0.092 Uiso 0.60(3) 1 calc PR A 1
H23 H 0.4689 0.4853 -0.0719 0.092 Uiso 0.60(3) 1 calc PR A 1
C24 C 0.4103(10) 0.3961(14) -0.0426(3) 0.054(6) Uiso 0.60(3) 1 d PDU A 1
H24A H 0.4469 0.3632 -0.0489 0.064 Uiso 0.60(3) 1 calc PR A 1
H24B H 0.4324 0.4177 -0.0260 0.064 Uiso 0.60(3) 1 calc PR A 1
O3' O 0.3046(12) 0.3562(16) -0.0330(4) 0.051(6) Uiso 0.40(3) 1 d PDU A 2
C21' C 0.2489(15) 0.399(2) -0.0429(7) 0.083(10) Uiso 0.40(3) 1 d PDU A 2
H21' H 0.2118 0.4107 -0.0300 0.100 Uiso 0.40(3) 1 calc PR A 2
H21' H 0.1991 0.3513 -0.0545 0.100 Uiso 0.40(3) 1 calc PR A 2
C22' C 0.315(2) 0.495(2) -0.0551(7) 0.098(11) Uiso 0.40(3) 1 d PDU A 2
H22' H 0.2933 0.4928 -0.0718 0.118 Uiso 0.40(3) 1 calc PR A 2
H22' H 0.3146 0.5512 -0.0467 0.118 Uiso 0.40(3) 1 calc PR A 2
C23' C 0.415(2) 0.506(3) -0.0544(7) 0.139(15) Uiso 0.40(3) 1 d PDU A 2
H23' H 0.4662 0.5769 -0.0508 0.166 Uiso 0.40(3) 1 calc PR A 2
H23' H 0.4313 0.4864 -0.0698 0.166 Uiso 0.40(3) 1 calc PR A 2
C24' C 0.4080(16) 0.439(3) -0.0350(6) 0.103(11) Uiso 0.40(3) 1 d PDU A 2
H24' H 0.4532 0.4116 -0.0384 0.124 Uiso 0.40(3) 1 calc PR A 2
H24' H 0.4293 0.4760 -0.0197 0.124 Uiso 0.40(3) 1 calc PR A 2
O4 O 0.3646(6) 0.3065(6) 0.01781(14) 0.100(3) Uani 1 1 d DU . .
C25 C 0.4729(12) 0.365(2) 0.0175(4) 0.079(10) Uiso 0.42(3) 1 d PDU B 1
H25 H 0.4948 0.4317 0.0100 0.095 Uiso 0.42(3) 1 calc PR B 1
H25 H 0.5007 0.3305 0.0080 0.095 Uiso 0.42(3) 1 calc PR B 1
C26 C 0.5097(19) 0.379(3) 0.0423(5) 0.108(13) Uiso 0.42(3) 1 d PDU B 1
H26 H 0.5193 0.3225 0.0475 0.130 Uiso 0.42(3) 1 calc PR B 1
H26 H 0.5737 0.4430 0.0443 0.130 Uiso 0.42(3) 1 calc PR B 1
C27 C 0.429(2) 0.380(4) 0.0555(4) 0.107(13) Uiso 0.42(3) 1 d PDU B 1
H27 H 0.4521 0.4460 0.0631 0.128 Uiso 0.42(3) 1 calc PR B 1
H27 H 0.4028 0.3274 0.0682 0.128 Uiso 0.42(3) 1 calc PR B 1
C28 C 0.349(2) 0.358(4) 0.0375(6) 0.170(16) Uiso 0.42(3) 1 d PDU B 1
H28 H 0.2818 0.3156 0.0446 0.203 Uiso 0.42(3) 1 calc PR B 1
H28 H 0.3543 0.4217 0.0319 0.203 Uiso 0.42(3) 1 calc PR B 1
C25' C 0.461(2) 0.315(5) 0.0212(4) 0.24(2) Uiso 0.58(3) 1 d PD B 2
H25' H 0.5140 0.3780 0.0138 0.291 Uiso 0.58(3) 1 calc PR B 2
H25' H 0.4624 0.2578 0.0133 0.291 Uiso 0.58(3) 1 calc PR B 2
C26' C 0.4813(18) 0.315(3) 0.0467(4) 0.111(10) Uiso 0.58(3) 1 d PD B 2
H26' H 0.4907 0.2579 0.0509 0.134 Uiso 0.58(3) 1 calc PR B 2
H26' H 0.5425 0.3785 0.0513 0.134 Uiso 0.58(3) 1 calc PR B 2
C27' C 0.394(2) 0.307(3) 0.0585(3) 0.143(12) Uiso 0.58(3) 1 d PD B 2
H27' H 0.3598 0.2434 0.0679 0.172 Uiso 0.58(3) 1 calc PR B 2
H27' H 0.4139 0.3637 0.0697 0.172 Uiso 0.58(3) 1 calc PR B 2
C28' C 0.3266(14) 0.307(2) 0.0405(3) 0.069(8) Uiso 0.58(3) 1 d PD B 2
H28' H 0.2592 0.2465 0.0424 0.083 Uiso 0.58(3) 1 calc PR B 2
H28' H 0.3197 0.3671 0.0424 0.083 Uiso 0.58(3) 1 calc PR B 2
Na1 Na 0.2386(3) 0.2106(3) -0.00942(10) 0.0722(16) Uani 1 1 d . A .
Y1 Y 0.0000 0.0000 0.00132(4) 0.0381(4) Uani 1 3 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0020 '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 0.0080 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0300 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.9510 3.5420 '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
C2 C1 C6 121.0(10) . .
C1 C2 C3 119.9(10) . .
C4 C3 O1 120.1(10) . .
C4 C3 C2 121.9(9) . .
O1 C3 C2 118.0(10) . .
C3 C4 C5 117.9(9) . .
C3 C4 C11 122.6(10) . .
C5 C4 C11 118.9(9) . .
C6 C5 C10 118.4(9) . .
C6 C5 C4 118.5(10) . .
C10 C5 C4 122.7(9) . .
C5 C6 C1 119.8(10) . .
C5 C6 C7 117.9(12) . .
C1 C6 C7 122.3(13) . .
C8 C7 C6 121.1(14) . .
C7 C8 C9 121.3(14) . .
C10 C9 C8 122.3(13) . .
C9 C10 C5 118.3(12) . .
C12 C11 C16 115.2(9) . .
C12 C11 C4 123.6(10) . .
C16 C11 C4 120.9(9) . .
O2 C12 C11 122.6(9) . .
O2 C12 C13 114.0(9) . .
C11 C12 C13 123.2(10) . .
C14 C13 C12 118.1(10) . .
C15 C14 C13 120.3(10) . .
C14 C15 C16 121.0(11) . .
C14 C15 C20 117.2(13) . .
C16 C15 C20 121.7(13) . .
C15 C16 C17 117.6(11) . .
C15 C16 C11 121.7(10) . .
C17 C16 C11 120.7(10) . .
C16 C17 C18 119.1(11) . .
C19 C18 C17 115.6(12) . .
C20 C19 C18 125.9(14) . .
C19 C20 C15 119.8(16) . .
C3 O1 Y1 123.5(5) . .
C3 O1 Na1 117.4(6) . .
Y1 O1 Na1 100.3(3) . .
C12 O2 Y1 119.5(5) . .
C12 O2 Na1 135.9(5) . 3
Y1 O2 Na1 101.0(3) . 3
C21 O3 C24 109.0(11) . .
C21 O3 Na1 123.4(10) . .
C24 O3 Na1 114.7(9) . .
O3 C21 C22 108.0(11) . .
C23 C22 C21 105.3(11) . .
C22 C23 C24 108.2(10) . .
O3 C24 C23 107.4(10) . .
C21' O3' C24' 102.4(14) . .
C21' O3' Na1 125.8(13) . .
C24' O3' Na1 129.3(14) . .
O3' C21' C22' 111.3(14) . .
C23' C22' C21' 105.9(13) . .
C22' C23' C24' 103.6(15) . .
O3' C24' C23' 109.3(15) . .
C28' O4 C25' 107.1(12) . .
C28' O4 C25 111.3(13) . .
C25' O4 C25 29(3) . .
C28' O4 C28 29(2) . .
C25' O4 C28 107(2) . .
C25 O4 C28 96.9(16) . .
C28' O4 Na1 112.4(9) . .
C25' O4 Na1 129.8(18) . .
C25 O4 Na1 136.3(10) . .
C28 O4 Na1 122.4(12) . .
O4 C25 C26 108.4(15) . .
C27 C26 C25 102.1(13) . .
C26 C27 C28 105.4(13) . .
O4 C28 C27 107.4(15) . .
O4 C25' C26' 109.6(13) . .
C27' C26' C25' 105.3(12) . .
C28' C27' C26' 108.2(12) . .
O4 C28' C27' 109.5(12) . .
O2 Na1 O4 148.7(3) 2 .
O2 Na1 O1 77.58(19) 2 .
O4 Na1 O1 92.9(3) . .
O2 Na1 O3' 97.3(5) 2 .
O4 Na1 O3' 86.5(6) . .
O1 Na1 O3' 169.0(7) . .
O2 Na1 O3 94.2(4) 2 .
O4 Na1 O3 97.6(5) . .
O1 Na1 O3 169.3(5) . .
O3' Na1 O3 17.0(5) . .
O1 Y1 O1 104.89(19) . 2
O1 Y1 O1 104.89(19) . 3
O1 Y1 O1 104.89(19) 2 3
O1 Y1 O2 81.8(2) . .
O1 Y1 O2 170.3(3) 2 .
O1 Y1 O2 79.7(2) 3 .
O1 Y1 O2 170.3(3) . 3
O1 Y1 O2 79.7(2) 2 3
O1 Y1 O2 81.8(2) 3 3
O2 Y1 O2 92.7(2) . 3
O1 Y1 O2 79.7(2) . 2
O1 Y1 O2 81.8(2) 2 2
O1 Y1 O2 170.3(3) 3 2
O2 Y1 O2 92.7(2) . 2
O2 Y1 O2 92.7(2) 3 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.327(14) .
C1 C6 1.421(14) .
C2 C3 1.422(12) .
C3 C4 1.358(12) .
C3 O1 1.378(11) .
C4 C5 1.459(13) .
C4 C11 1.473(12) .
C5 C6 1.392(12) .
C5 C10 1.450(13) .
C6 C7 1.452(15) .
C7 C8 1.293(17) .
C8 C9 1.359(16) .
C9 C10 1.352(14) .
C11 C12 1.368(13) .
C11 C16 1.438(13) .
C12 O2 1.353(11) .
C12 C13 1.422(12) .
C13 C14 1.410(13) .
C14 C15 1.341(14) .
C15 C16 1.386(13) .
C15 C20 1.413(15) .
C16 C17 1.430(12) .
C17 C18 1.445(14) .
C18 C19 1.426(16) .
C19 C20 1.234(17) .
O1 Y1 2.227(6) .
O1 Na1 2.311(9) .
O2 Y1 2.249(6) .
O2 Na1 2.267(8) 3
O3 C21 1.408(12) .
O3 C24 1.409(12) .
O3 Na1 2.434(14) .
C21 C22 1.479(13) .
C22 C23 1.447(16) .
C23 C24 1.454(13) .
O3' C21' 1.412(14) .
O3' C24' 1.442(15) .
O3' Na1 2.321(15) .
C21' C22' 1.454(15) .
C22' C23' 1.430(19) .
C23' C24' 1.457(16) .
O4 C28' 1.384(12) .
O4 C25' 1.420(15) .
O4 C25 1.427(14) .
O4 C28 1.429(15) .
O4 Na1 2.296(9) .
C25 C26 1.461(15) .
C26 C27 1.437(18) .
C27 C28 1.470(16) .
C25' C26' 1.443(15) .
C26' C27' 1.429(16) .
C27' C28' 1.428(15) .
Na1 O2 2.267(8) 2
Y1 O1 2.227(6) 2
Y1 O1 2.227(6) 3
Y1 O2 2.249(6) 3
Y1 O2 2.249(6) 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
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -5.5(16) . .
C1 C2 C3 C4 0.1(14) . .
C1 C2 C3 O1 -180.0(9) . .
O1 C3 C4 C5 -171.5(8) . .
C2 C3 C4 C5 8.4(13) . .
O1 C3 C4 C11 -0.6(14) . .
C2 C3 C4 C11 179.4(8) . .
C3 C4 C5 C6 -11.6(13) . .
C11 C4 C5 C6 177.1(9) . .
C3 C4 C5 C10 175.8(8) . .
C11 C4 C5 C10 4.5(13) . .
C10 C5 C6 C1 179.5(9) . .
C4 C5 C6 C1 6.6(14) . .
C10 C5 C6 C7 -0.4(14) . .
C4 C5 C6 C7 -173.3(8) . .
C2 C1 C6 C5 2.0(16) . .
C2 C1 C6 C7 -178.2(9) . .
C5 C6 C7 C8 1.9(17) . .
C1 C6 C7 C8 -177.9(12) . .
C6 C7 C8 C9 -7(2) . .
C7 C8 C9 C10 10(2) . .
C8 C9 C10 C5 -8.4(17) . .
C6 C5 C10 C9 3.5(14) . .
C4 C5 C10 C9 176.1(9) . .
C3 C4 C11 C12 -56.2(14) . .
C5 C4 C11 C12 114.7(11) . .
C3 C4 C11 C16 117.9(10) . .
C5 C4 C11 C16 -71.3(11) . .
C16 C11 C12 O2 -178.8(8) . .
C4 C11 C12 O2 -4.4(14) . .
C16 C11 C12 C13 7.9(13) . .
C4 C11 C12 C13 -177.8(9) . .
O2 C12 C13 C14 -177.4(8) . .
C11 C12 C13 C14 -3.6(14) . .
C12 C13 C14 C15 -0.7(15) . .
C13 C14 C15 C16 -0.1(15) . .
C13 C14 C15 C20 -179.4(9) . .
C14 C15 C16 C17 -177.2(9) . .
C20 C15 C16 C17 2.1(14) . .
C14 C15 C16 C11 4.9(14) . .
C20 C15 C16 C11 -175.8(9) . .
C12 C11 C16 C15 -8.6(13) . .
C4 C11 C16 C15 176.9(9) . .
C12 C11 C16 C17 173.6(8) . .
C4 C11 C16 C17 -1.0(13) . .
C15 C16 C17 C18 1.1(13) . .
C11 C16 C17 C18 179.1(8) . .
C16 C17 C18 C19 -4.7(14) . .
C17 C18 C19 C20 5.7(19) . .
C18 C19 C20 C15 -3(2) . .
C14 C15 C20 C19 177.8(13) . .
C16 C15 C20 C19 -1.5(18) . .
C4 C3 O1 Y1 78.7(10) . .
C2 C3 O1 Y1 -101.3(8) . .
C4 C3 O1 Na1 -47.1(10) . .
C2 C3 O1 Na1 132.9(7) . .
C11 C12 O2 Y1 79.9(9) . .
C13 C12 O2 Y1 -106.2(8) . .
C11 C12 O2 Na1 -73.9(11) . 3
C13 C12 O2 Na1 99.9(9) . 3
C24 O3 C21 C22 15(2) . .
Na1 O3 C21 C22 154.2(13) . .
O3 C21 C22 C23 -10(2) . .
C21 C22 C23 C24 1(2) . .
C21 O3 C24 C23 -14(2) . .
Na1 O3 C24 C23 -157.5(14) . .
C22 C23 C24 O3 8(2) . .
C24' O3' C21' C22' 12(4) . .
Na1 O3' C21' C22' 175(2) . .
O3' C21' C22' C23' 5(4) . .
C21' C22' C23' C24' -20(4) . .
C21' O3' C24' C23' -25(4) . .
Na1 O3' C24' C23' 173(3) . .
C22' C23' C24' O3' 28(4) . .
C28' O4 C25 C26 18(3) . .
C25' O4 C25 C26 -69(3) . .
C28 O4 C25 C26 44(3) . .
Na1 O4 C25 C26 -160.7(19) . .
O4 C25 C26 C27 -31(3) . .
C25 C26 C27 C28 5(4) . .
C28' O4 C28 C27 83(4) . .
C25' O4 C28 C27 -12(4) . .
C25 O4 C28 C27 -40(3) . .
Na1 O4 C28 C27 160(2) . .
C26 C27 C28 O4 23(4) . .
C28' O4 C25' C26' 3(5) . .
C25 O4 C25' C26' 106(5) . .
C28 O4 C25' C26' 33(5) . .
Na1 O4 C25' C26' -138(2) . .
O4 C25' C26' C27' 0(5) . .
C25' C26' C27' C28' -3(4) . .
C25' O4 C28' C27' -5(3) . .
C25 O4 C28' C27' -36(3) . .
C28 O4 C28' C27' -99(3) . .
Na1 O4 C28' C27' 143.5(19) . .
C26' C27' C28' O4 5(3) . .
C28' O4 Na1 O2 25.6(14) . 2
C25' O4 Na1 O2 165(3) . 2
C25 O4 Na1 O2 -155(2) . 2
C28 O4 Na1 O2 -5(3) . 2
C28' O4 Na1 O1 -45.1(12) . .
C25' O4 Na1 O1 94(3) . .
C25 O4 Na1 O1 134(2) . .
C28 O4 Na1 O1 -76(3) . .
C28' O4 Na1 O3' 123.9(13) . .
C25' O4 Na1 O3' -97(3) . .
C25 O4 Na1 O3' -57(2) . .
C28 O4 Na1 O3' 93(3) . .
C28' O4 Na1 O3 136.7(13) . .
C25' O4 Na1 O3 -84(3) . .
C25 O4 Na1 O3 -44(2) . .
C28 O4 Na1 O3 106(3) . .
C3 O1 Na1 O2 145.7(7) . 2
Y1 O1 Na1 O2 9.2(3) . 2
C3 O1 Na1 O4 -64.4(7) . .
Y1 O1 Na1 O4 159.0(3) . .
C3 O1 Na1 O3' -151(3) . .
Y1 O1 Na1 O3' 72(3) . .
C3 O1 Na1 O3 106(3) . .
Y1 O1 Na1 O3 -31(3) . .
C21' O3' Na1 O2 21(2) . 2
C24' O3' Na1 O2 180(2) . 2
C21' O3' Na1 O4 -128(2) . .
C24' O3' Na1 O4 31(2) . .
C21' O3' Na1 O1 -41(5) . .
C24' O3' Na1 O1 118(4) . .
C21' O3' Na1 O3 101(3) . .
C24' O3' Na1 O3 -100(3) . .
C21 O3 Na1 O2 38.0(14) . 2
C24 O3 Na1 O2 175.1(12) . 2
C21 O3 Na1 O4 -112.9(14) . .
C24 O3 Na1 O4 24.2(13) . .
C21 O3 Na1 O1 77(3) . .
C24 O3 Na1 O1 -146(2) . .
C21 O3 Na1 O3' -63(2) . .
C24 O3 Na1 O3' 74(2) . .
C3 O1 Y1 O1 139.4(6) . 2
Na1 O1 Y1 O1 -87.7(4) . 2
C3 O1 Y1 O1 29.2(9) . 3
Na1 O1 Y1 O1 162.1(3) . 3
C3 O1 Y1 O2 -47.8(8) . .
Na1 O1 Y1 O2 85.2(3) . .
C3 O1 Y1 O2 -103.4(15) . 3
Na1 O1 Y1 O2 29.6(15) . 3
C3 O1 Y1 O2 -142.1(7) . 2
Na1 O1 Y1 O2 -9.2(3) . 2
C12 O2 Y1 O1 -45.6(6) . .
Na1 O2 Y1 O1 116.2(3) 3 .
C12 O2 Y1 O1 88.4(15) . 2
Na1 O2 Y1 O1 -109.8(14) 3 2
C12 O2 Y1 O1 -152.4(6) . 3
Na1 O2 Y1 O1 9.4(3) 3 3
C12 O2 Y1 O2 126.5(5) . 3
Na1 O2 Y1 O2 -71.7(4) 3 3
C12 O2 Y1 O2 33.6(7) . 2
Na1 O2 Y1 O2 -164.6(2) 3 2
