#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:06:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178691 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/02/4080228.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_4080228
loop_
_publ_author_name
'Roitershtein, Dmitrii M.'
'Vinogradov, Alexander A.'
'Vinogradov, Alexei A.'
'Lyssenko, Konstantin A.'
'Nelyubina, Yulia V.'
'Anan’ev, Ivan V.'
'Nifant’ev, Ilya E.'
'Yakovlev, Vladimir A.'
'Kostitsyna, Natalya N.'
_publ_section_title
;
 Di- and Triphenylacetates of Lanthanum and Neodymium. Synthesis,
 Structural Diversity, and Application in Diene Polymerization
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1272
_journal_paper_doi               10.1021/om301020r
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C88 H80 La Na O12, 1.5(C4 H10 O2)'
_chemical_formula_sum            'C94 H95 La Na O15'
_chemical_formula_weight         1626.60
_chemical_name_systematic
; 
 ? 
;
_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                108.5160(10)
_cell_angle_beta                 98.6550(10)
_cell_angle_gamma                106.8200(10)
_cell_formula_units_Z            2
_cell_length_a                   15.6966(6)
_cell_length_b                   16.1619(6)
_cell_length_c                   18.5589(7)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     4118.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega 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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44689
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1694
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         21669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0427P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                16514
_reflns_number_total             21669
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om301020r_si_001.cif
_cod_data_source_block           comp_11A
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4080228
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
La1 La -0.297442(9) -0.458224(9) -0.343379(8) 0.01833(4) Uani 1 1 d .
Na1 Na -0.16302(6) -0.36548(7) -0.12834(5) 0.0267(2) Uani 1 1 d .
O1 O -0.30415(12) -0.61833(11) -0.34661(10) 0.0286(4) Uani 1 1 d .
O2 O -0.40066(11) -0.62102(11) -0.44695(9) 0.0248(4) Uani 1 1 d .
O3 O -0.44438(11) -0.49420(12) -0.29020(9) 0.0255(4) Uani 1 1 d .
O4 O -0.30966(11) -0.45182(12) -0.20683(9) 0.0255(4) Uani 1 1 d .
O5 O -0.14361(11) -0.44850(12) -0.37438(9) 0.0256(4) Uani 1 1 d .
O6 O -0.13977(11) -0.42593(11) -0.25090(9) 0.0233(3) Uani 1 1 d .
O7 O -0.15042(12) -0.23142(12) -0.14843(10) 0.0275(4) Uani 1 1 d .
O8 O -0.23661(11) -0.29008(11) -0.27218(9) 0.0244(4) Uani 1 1 d .
O1S O -0.41229(11) -0.38856(11) -0.39959(9) 0.0239(4) Uani 1 1 d .
O2S O -0.29991(11) -0.45309(12) -0.48401(9) 0.0255(4) Uani 1 1 d .
O3S O -0.14937(14) -0.47982(15) -0.08238(12) 0.0419(5) Uani 1 1 d .
O4S O -0.10249(14) -0.29524(15) 0.01189(11) 0.0433(5) Uani 1 1 d .
C1 C -0.36919(16) -0.66217(16) -0.40845(14) 0.0230(5) Uani 1 1 d .
C1C C -0.17235(16) -0.22634(16) -0.21317(14) 0.0221(5) Uani 1 1 d .
C1A C -0.39662(16) -0.47544(16) -0.22282(14) 0.0235(5) Uani 1 1 d .
C1B C -0.10028(16) -0.43157(16) -0.30538(14) 0.0219(5) Uani 1 1 d .
C1S C -0.44474(18) -0.32567(18) -0.34703(16) 0.0322(6) Uani 1 1 d .
H1SA H -0.4645 -0.3510 -0.3083 0.048 Uiso 1 1 calc R
H1SB H -0.4971 -0.3185 -0.3773 0.048 Uiso 1 1 calc R
H1SC H -0.3948 -0.2646 -0.3196 0.048 Uiso 1 1 calc R
C2 C -0.41547(16) -0.77136(16) -0.43761(14) 0.0237(5) Uani 1 1 d .
C2B C 0.00303(15) -0.42304(16) -0.28916(13) 0.0214(5) Uani 1 1 d .
C2C C -0.12304(16) -0.13331(15) -0.22454(13) 0.0205(5) Uani 1 1 d .
C2A C -0.44013(16) -0.47841(17) -0.15302(14) 0.0237(5) Uani 1 1 d .
C2S C -0.38457(18) -0.35276(19) -0.45767(16) 0.0317(6) Uani 1 1 d .
H2SA H -0.3267 -0.2974 -0.4327 0.038 Uiso 1 1 calc R
H2SB H -0.4330 -0.3336 -0.4807 0.038 Uiso 1 1 calc R
C3S C -0.37008(18) -0.4271(2) -0.52019(15) 0.0314(6) Uani 1 1 d .
H3SA H -0.4283 -0.4819 -0.5462 0.038 Uiso 1 1 calc R
H3SB H -0.3503 -0.4038 -0.5606 0.038 Uiso 1 1 calc R
C4S C -0.27420(19) -0.51805(19) -0.54079(15) 0.0341(6) Uani 1 1 d .
H4SA H -0.2230 -0.5299 -0.5140 0.051 Uiso 1 1 calc R
H4SB H -0.2549 -0.4919 -0.5792 0.051 Uiso 1 1 calc R
H4SC H -0.3271 -0.5768 -0.5681 0.051 Uiso 1 1 calc R
C5S C -0.1407(2) -0.5595(2) -0.1365(2) 0.0499(8) Uani 1 1 d .
H5SA H -0.1885 -0.5835 -0.1861 0.075 Uiso 1 1 calc R
H5SB H -0.1478 -0.6079 -0.1144 0.075 Uiso 1 1 calc R
H5SC H -0.0796 -0.5422 -0.1463 0.075 Uiso 1 1 calc R
C6S C -0.0828(2) -0.4390(3) -0.0084(2) 0.0536(9) Uani 1 1 d .
H6SA H -0.0203 -0.4138 -0.0152 0.064 Uiso 1 1 calc R
H6SB H -0.0836 -0.4869 0.0143 0.064 Uiso 1 1 calc R
C7S C -0.1043(2) -0.3629(3) 0.04510(18) 0.0510(9) Uani 1 1 d .
H7SA H -0.1662 -0.3884 0.0528 0.061 Uiso 1 1 calc R
H7SB H -0.0583 -0.3339 0.0971 0.061 Uiso 1 1 calc R
C8S C -0.1232(3) -0.2194(3) 0.0590(2) 0.0626(10) Uani 1 1 d .
H8SA H -0.1159 -0.1724 0.0353 0.094 Uiso 1 1 calc R
H8SB H -0.0809 -0.1912 0.1121 0.094 Uiso 1 1 calc R
H8SC H -0.1869 -0.2420 0.0623 0.094 Uiso 1 1 calc R
C11 C -0.34766(17) -0.81308(16) -0.40828(15) 0.0273(5) Uani 1 1 d .
C11B C 0.00221(16) -0.52294(16) -0.32617(13) 0.0224(5) Uani 1 1 d .
C11A C -0.54658(16) -0.52195(18) -0.18005(14) 0.0266(5) Uani 1 1 d .
C11C C -0.01894(16) -0.09189(16) -0.17974(14) 0.0242(5) Uani 1 1 d .
C12 C -0.31212(18) -0.78657(18) -0.32740(16) 0.0324(6) Uani 1 1 d .
H12A H -0.3274 -0.7401 -0.2913 0.039 Uiso 1 1 calc R
C12A C -0.59567(17) -0.59563(18) -0.16199(14) 0.0280(5) Uani 1 1 d .
H12B H -0.5632 -0.6237 -0.1357 0.034 Uiso 1 1 calc R
C12B C 0.07969(17) -0.53722(17) -0.34808(14) 0.0250(5) Uani 1 1 d .
H12C H 0.1307 -0.4854 -0.3441 0.030 Uiso 1 1 calc R
C12C C 0.00660(17) -0.06984(16) -0.09837(15) 0.0268(5) Uani 1 1 d .
H12D H -0.0401 -0.0792 -0.0715 0.032 Uiso 1 1 calc R
C13 C -0.2549(2) -0.8266(2) -0.29870(19) 0.0417(7) Uani 1 1 d .
H13A H -0.2320 -0.8078 -0.2434 0.050 Uiso 1 1 calc R
C13A C -0.69236(18) -0.6294(2) -0.18180(15) 0.0340(6) Uani 1 1 d .
H13B H -0.7250 -0.6801 -0.1692 0.041 Uiso 1 1 calc R
C13C C 0.09846(18) -0.03470(17) -0.05625(16) 0.0308(6) Uani 1 1 d .
H13C H 0.1141 -0.0216 -0.0013 0.037 Uiso 1 1 calc R
C13B C 0.08284(18) -0.62642(18) -0.37558(14) 0.0302(6) Uani 1 1 d .
H13D H 0.1364 -0.6351 -0.3894 0.036 Uiso 1 1 calc R
C14 C -0.2310(2) -0.8941(2) -0.3502(2) 0.0435(8) Uani 1 1 d .
H14A H -0.1916 -0.9215 -0.3307 0.052 Uiso 1 1 calc R
C14A C -0.73985(19) -0.5891(2) -0.21940(16) 0.0390(7) Uani 1 1 d .
H14B H -0.8054 -0.6118 -0.2329 0.047 Uiso 1 1 calc R
C14C C 0.16739(18) -0.01869(19) -0.09395(16) 0.0354(6) Uani 1 1 d .
H14C H 0.2304 0.0040 -0.0655 0.042 Uiso 1 1 calc R
C14B C 0.0086(2) -0.70284(19) -0.38299(15) 0.0333(6) Uani 1 1 d .
H14D H 0.0108 -0.7639 -0.4022 0.040 Uiso 1 1 calc R
C15 C -0.2650(2) -0.92047(19) -0.4299(2) 0.0411(7) Uani 1 1 d .
H15A H -0.2489 -0.9665 -0.4656 0.049 Uiso 1 1 calc R
C15A C -0.69186(19) -0.5152(2) -0.23774(17) 0.0412(7) Uani 1 1 d .
H15B H -0.7245 -0.4872 -0.2639 0.049 Uiso 1 1 calc R
C15B C -0.0690(2) -0.68951(18) -0.36211(16) 0.0334(6) Uani 1 1 d .
H15C H -0.1203 -0.7417 -0.3671 0.040 Uiso 1 1 calc R
C15C C 0.14380(18) -0.0359(2) -0.17311(17) 0.0389(7) Uani 1 1 d .
H15D H 0.1909 -0.0227 -0.1989 0.047 Uiso 1 1 calc R
C16 C -0.32281(18) -0.88094(17) -0.45923(18) 0.0339(6) Uani 1 1 d .
H16A H -0.3456 -0.9003 -0.5146 0.041 Uiso 1 1 calc R
C16A C -0.59628(18) -0.4824(2) -0.21791(16) 0.0348(6) Uani 1 1 d .
H16B H -0.5640 -0.4316 -0.2305 0.042 Uiso 1 1 calc R
C16B C -0.07212(17) -0.60013(17) -0.33390(14) 0.0263(5) Uani 1 1 d .
H16C H -0.1256 -0.5917 -0.3198 0.032 Uiso 1 1 calc R
C16C C 0.05143(18) -0.07253(18) -0.21589(16) 0.0316(6) Uani 1 1 d .
H16D H 0.0364 -0.0844 -0.2706 0.038 Uiso 1 1 calc R
C21 C -0.44740(17) -0.81082(16) -0.52837(14) 0.0241(5) Uani 1 1 d .
C21C C -0.16776(16) -0.06302(16) -0.18733(13) 0.0235(5) Uani 1 1 d .
C21B C 0.05472(16) -0.36098(16) -0.32931(14) 0.0221(5) Uani 1 1 d .
C21A C -0.41350(17) -0.37763(18) -0.09379(14) 0.0270(5) Uani 1 1 d .
C22 C -0.38524(17) -0.78225(17) -0.56986(15) 0.0279(5) Uani 1 1 d .
H22A H -0.3255 -0.7368 -0.5416 0.033 Uiso 1 1 calc R
C22A C -0.35186(19) -0.29907(19) -0.09883(16) 0.0347(6) Uani 1 1 d .
H22B H -0.3235 -0.3063 -0.1410 0.042 Uiso 1 1 calc R
C22C C -0.25296(17) -0.08999(18) -0.17189(14) 0.0271(5) Uani 1 1 d .
H22C H -0.2854 -0.1543 -0.1840 0.032 Uiso 1 1 calc R
C22B C 0.03123(16) -0.39245(18) -0.41133(14) 0.0258(5) Uani 1 1 d .
H22D H -0.0175 -0.4506 -0.4415 0.031 Uiso 1 1 calc R
C23 C -0.40896(19) -0.8187(2) -0.65111(16) 0.0350(6) Uani 1 1 d .
H23A H -0.3660 -0.7976 -0.6782 0.042 Uiso 1 1 calc R
C23A C -0.3318(2) -0.2108(2) -0.04289(18) 0.0466(8) Uani 1 1 d .
H23B H -0.2898 -0.1582 -0.0475 0.056 Uiso 1 1 calc R
C23B C 0.07735(17) -0.34091(19) -0.44974(15) 0.0292(6) Uani 1 1 d .
H23C H 0.0605 -0.3640 -0.5057 0.035 Uiso 1 1 calc R
C23C C -0.29217(19) -0.0246(2) -0.13896(15) 0.0344(6) Uani 1 1 d .
H23D H -0.3504 -0.0444 -0.1282 0.041 Uiso 1 1 calc R
C24 C -0.4953(2) -0.8860(2) -0.69333(16) 0.0383(7) Uani 1 1 d .
H24A H -0.5115 -0.9117 -0.7493 0.046 Uiso 1 1 calc R
C24A C -0.3713(2) -0.1975(2) 0.01947(18) 0.0476(8) Uani 1 1 d .
H24B H -0.3559 -0.1367 0.0582 0.057 Uiso 1 1 calc R
C24B C 0.14834(18) -0.25531(19) -0.40657(16) 0.0322(6) Uani 1 1 d .
H24C H 0.1800 -0.2194 -0.4327 0.039 Uiso 1 1 calc R
C24C C -0.2462(2) 0.06857(19) -0.12215(15) 0.0349(6) Uani 1 1 d .
H24D H -0.2727 0.1133 -0.1001 0.042 Uiso 1 1 calc R
C25 C -0.5577(2) -0.9154(2) -0.65352(17) 0.0382(7) Uani 1 1 d .
H25A H -0.6171 -0.9613 -0.6822 0.046 Uiso 1 1 calc R
C25A C -0.4336(2) -0.2745(2) 0.02437(17) 0.0388(7) Uani 1 1 d .
H25B H -0.4621 -0.2666 0.0665 0.047 Uiso 1 1 calc R
C25C C -0.1611(2) 0.09703(18) -0.13746(15) 0.0332(6) Uani 1 1 d .
H25C H -0.1293 0.1614 -0.1258 0.040 Uiso 1 1 calc R
C25B C 0.17193(19) -0.22346(19) -0.32599(17) 0.0366(6) Uani 1 1 d .
H25D H 0.2200 -0.1648 -0.2961 0.044 Uiso 1 1 calc R
C26 C -0.53391(18) -0.87799(18) -0.57131(15) 0.0302(6) Uani 1 1 d .
H26A H -0.5773 -0.8987 -0.5444 0.036 Uiso 1 1 calc R
C26A C -0.45482(18) -0.36303(19) -0.03158(15) 0.0315(6) Uani 1 1 d .
H26B H -0.4985 -0.4150 -0.0276 0.038 Uiso 1 1 calc R
C26C C -0.12221(18) 0.03234(17) -0.16958(14) 0.0275(5) Uani 1 1 d .
H26C H -0.0638 0.0527 -0.1798 0.033 Uiso 1 1 calc R
C26B C 0.12651(17) -0.27582(18) -0.28715(15) 0.0298(6) Uani 1 1 d .
H26D H 0.1448 -0.2531 -0.2312 0.036 Uiso 1 1 calc R
C31 C -0.49925(17) -0.79179(17) -0.40250(14) 0.0263(5) Uani 1 1 d .
C31C C -0.13779(16) -0.15508(16) -0.31332(14) 0.0223(5) Uani 1 1 d .
C31B C 0.04770(15) -0.38265(16) -0.19978(13) 0.0216(5) Uani 1 1 d .
C31A C -0.40055(16) -0.53800(18) -0.11806(14) 0.0252(5) Uani 1 1 d .
C32 C -0.5309(2) -0.87576(19) -0.39111(17) 0.0379(7) Uani 1 1 d .
H32A H -0.5001 -0.9190 -0.4039 0.045 Uiso 1 1 calc R
C32A C -0.36187(16) -0.51128(19) -0.03807(15) 0.0276(5) Uani 1 1 d .
H32B H -0.3542 -0.4508 -0.0025 0.033 Uiso 1 1 calc R
C32C C -0.18651(17) -0.11596(16) -0.35319(14) 0.0254(5) Uani 1 1 d .
H32C H -0.2101 -0.0716 -0.3247 0.030 Uiso 1 1 calc R
C32B C 0.09993(17) -0.42368(18) -0.16561(15) 0.0271(5) Uani 1 1 d .
H32D H 0.1060 -0.4795 -0.1976 0.033 Uiso 1 1 calc R
C33 C -0.6070(2) -0.8966(2) -0.36125(19) 0.0469(8) Uani 1 1 d .
H33A H -0.6277 -0.9537 -0.3536 0.056 Uiso 1 1 calc R
C33B C 0.14331(18) -0.38387(19) -0.08522(15) 0.0310(6) Uani 1 1 d .
H33B H 0.1790 -0.4126 -0.0630 0.037 Uiso 1 1 calc R
C33A C -0.33429(17) -0.5717(2) -0.00933(16) 0.0321(6) Uani 1 1 d .
H33C H -0.3090 -0.5526 0.0457 0.038 Uiso 1 1 calc R
C33C C -0.20119(18) -0.14121(17) -0.43468(15) 0.0290(6) Uani 1 1 d .
H33D H -0.2345 -0.1138 -0.4610 0.035 Uiso 1 1 calc R
C34 C -0.6529(2) -0.8345(2) -0.34255(17) 0.0419(7) Uani 1 1 d .
H34A H -0.7049 -0.8488 -0.3221 0.050 Uiso 1 1 calc R
C34B C 0.13507(18) -0.30371(18) -0.03782(15) 0.0307(6) Uani 1 1 d .
H34B H 0.1649 -0.2769 0.0170 0.037 Uiso 1 1 calc R
C34A C -0.34333(18) -0.6591(2) -0.06017(16) 0.0327(6) Uani 1 1 d .
H34C H -0.3250 -0.7005 -0.0403 0.039 Uiso 1 1 calc R
C34C C -0.16782(18) -0.20543(17) -0.47704(15) 0.0288(6) Uani 1 1 d .
H34D H -0.1776 -0.2222 -0.5324 0.035 Uiso 1 1 calc R
C35 C -0.62223(17) -0.75152(19) -0.35406(15) 0.0320(6) Uani 1 1 d .
H35A H -0.6534 -0.7086 -0.3417 0.038 Uiso 1 1 calc R
C35A C -0.37950(18) -0.6861(2) -0.14058(16) 0.0323(6) Uani 1 1 d .
H35B H -0.3849 -0.7457 -0.1762 0.039 Uiso 1 1 calc R
C35C C -0.11978(17) -0.24541(17) -0.43810(15) 0.0279(5) Uani 1 1 d .
H35C H -0.0967 -0.2900 -0.4669 0.033 Uiso 1 1 calc R
C35B C 0.08288(17) -0.26184(17) -0.07043(15) 0.0277(5) Uani 1 1 d .
H35D H 0.0763 -0.2066 -0.0378 0.033 Uiso 1 1 calc R
C36 C -0.54604(16) -0.73090(18) -0.38359(14) 0.0272(5) Uani 1 1 d .
H36A H -0.5256 -0.6736 -0.3910 0.033 Uiso 1 1 calc R
C36B C 0.04031(16) -0.30087(17) -0.15076(14) 0.0248(5) Uani 1 1 d .
H36B H 0.0055 -0.2713 -0.1728 0.030 Uiso 1 1 calc R
C36A C -0.40749(17) -0.62648(18) -0.16857(15) 0.0292(6) Uani 1 1 d .
H36C H -0.4322 -0.6458 -0.2237 0.035 Uiso 1 1 calc R
C36C C -0.10537(16) -0.22063(16) -0.35744(14) 0.0244(5) Uani 1 1 d .
H36D H -0.0727 -0.2489 -0.3317 0.029 Uiso 1 1 calc R
O5S O -0.0621(4) -0.0237(3) -0.6074(3) 0.1547(17) Uani 1 1 d .
C9S C -0.0763(4) -0.1067(3) -0.6878(3) 0.0945(16) Uani 1 1 d .
H9SA H -0.1128 -0.0994 -0.7315 0.142 Uiso 1 1 calc R
H9SB H -0.1089 -0.1666 -0.6847 0.142 Uiso 1 1 calc R
H9SC H -0.0160 -0.1052 -0.6967 0.142 Uiso 1 1 calc R
C10S C -0.0063(3) -0.0352(3) -0.5380(2) 0.0649(10) Uani 1 1 d .
H10A H -0.0382 -0.0976 -0.5378 0.078 Uiso 1 1 calc R
H10B H 0.0551 -0.0327 -0.5462 0.078 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'
La La -0.2871 2.4523 '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
O8 La1 O5 89.41(5) .
O8 La1 O1 148.41(5) .
O5 La1 O1 83.50(6) .
O8 La1 O4 80.55(5) .
O5 La1 O4 117.85(5) .
O1 La1 O4 75.81(6) .
O8 La1 O2 160.24(5) .
O5 La1 O2 100.00(5) .
O1 La1 O2 50.87(5) .
O4 La1 O2 109.53(5) .
O8 La1 O6 76.04(5) .
O5 La1 O6 50.50(5) .
O1 La1 O6 75.75(5) .
O4 La1 O6 67.63(5) .
O2 La1 O6 123.25(5) .
O8 La1 O3 97.17(5) .
O5 La1 O3 164.63(5) .
O1 La1 O3 83.65(6) .
O4 La1 O3 50.33(5) .
O2 La1 O3 78.19(5) .
O6 La1 O3 117.69(5) .
O8 La1 O2S 95.86(5) .
O5 La1 O2S 68.44(5) .
O1 La1 O2S 109.81(5) .
O4 La1 O2S 172.51(5) .
O2 La1 O2S 72.01(5) .
O6 La1 O2S 118.06(5) .
O3 La1 O2S 124.26(5) .
O8 La1 O1S 71.76(5) .
O5 La1 O1S 124.57(5) .
O1 La1 O1S 136.30(5) .
O4 La1 O1S 109.87(5) .
O2 La1 O1S 88.66(5) .
O6 La1 O1S 147.57(5) .
O3 La1 O1S 70.78(5) .
O2S La1 O1S 62.67(5) .
O8 La1 C1 172.35(6) .
O5 La1 C1 93.01(6) .
O1 La1 C1 25.40(6) .
O4 La1 C1 91.92(6) .
O2 La1 C1 25.52(6) .
O6 La1 C1 99.98(6) .
O3 La1 C1 78.78(6) .
O2S La1 C1 91.77(6) .
O1S La1 C1 112.45(6) .
O8 La1 C1B 81.95(6) .
O5 La1 C1B 25.23(6) .
O1 La1 C1B 78.61(6) .
O4 La1 C1B 92.76(6) .
O2 La1 C1B 113.57(6) .
O6 La1 C1B 25.27(6) .
O3 La1 C1B 142.21(6) .
O2S La1 C1B 93.23(6) .
O1S La1 C1B 141.23(6) .
C1 La1 C1B 97.23(6) .
O8 La1 C1A 88.49(6) .
O5 La1 C1A 142.45(6) .
O1 La1 C1A 78.99(6) .
O4 La1 C1A 25.27(6) .
O2 La1 C1A 94.28(6) .
O6 La1 C1A 92.80(6) .
O3 La1 C1A 25.06(6) .
O2S La1 C1A 149.01(6) .
O1S La1 C1A 90.06(6) .
C1 La1 C1A 85.17(7) .
C1B La1 C1A 117.75(7) .
O7 Na1 O4 97.33(7) .
O7 Na1 O6 88.16(7) .
O4 Na1 O6 77.19(6) .
O7 Na1 O3S 167.06(8) .
O4 Na1 O3S 94.73(8) .
O6 Na1 O3S 99.11(8) .
O7 Na1 O4S 97.02(8) .
O4 Na1 O4S 131.75(8) .
O6 Na1 O4S 149.03(8) .
O3S Na1 O4S 71.29(8) .
O7 Na1 C6S 141.77(9) .
O4 Na1 C6S 117.58(9) .
O6 Na1 C6S 113.20(9) .
O3S Na1 C6S 25.30(8) .
O4S Na1 C6S 48.52(9) .
O7 Na1 La1 77.97(5) .
O4 Na1 La1 40.45(4) .
O6 Na1 La1 42.00(4) .
O3S Na1 La1 114.54(6) .
O4S Na1 La1 168.52(6) .
C6S Na1 La1 139.03(8) .
C1 O1 La1 94.31(14) .
C1 O2 La1 92.63(13) .
C1A O3 La1 92.02(14) .
C1A O4 Na1 153.79(16) .
C1A O4 La1 95.69(14) .
Na1 O4 La1 103.93(6) .
C1B O5 La1 95.50(13) .
C1B O6 Na1 158.30(15) .
C1B O6 La1 92.75(13) .
Na1 O6 La1 101.61(6) .
C1C O7 Na1 125.34(15) .
C1C O8 La1 140.77(15) .
C1S O1S C2S 109.93(19) .
C1S O1S La1 120.33(14) .
C2S O1S La1 113.30(14) .
C4S O2S C3S 112.27(19) .
C4S O2S La1 120.94(15) .
C3S O2S La1 118.26(14) .
C6S O3S C5S 114.1(2) .
C6S O3S Na1 110.37(18) .
C5S O3S Na1 116.81(18) .
C7S O4S C8S 113.2(3) .
C7S O4S Na1 111.72(18) .
C8S O4S Na1 122.1(2) .
O1 C1 O2 121.9(2) .
O1 C1 C2 119.5(2) .
O2 C1 C2 118.6(2) .
O1 C1 La1 60.29(12) .
O2 C1 La1 61.85(12) .
C2 C1 La1 173.64(16) .
O7 C1C O8 124.7(2) .
O7 C1C C2C 119.3(2) .
O8 C1C C2C 116.0(2) .
O3 C1A O4 121.9(2) .
O3 C1A C2A 122.2(2) .
O4 C1A C2A 115.8(2) .
O3 C1A La1 62.91(12) .
O4 C1A La1 59.03(12) .
C2A C1A La1 174.52(16) .
O5 C1B O6 121.2(2) .
O5 C1B C2B 118.7(2) .
O6 C1B C2B 119.9(2) .
O5 C1B La1 59.26(12) .
O6 C1B La1 61.98(12) .
C2B C1B La1 176.66(16) .
O1S C1S H1SA 109.5 .
O1S C1S H1SB 109.5 .
H1SA C1S H1SB 109.5 .
O1S C1S H1SC 109.5 .
H1SA C1S H1SC 109.5 .
H1SB C1S H1SC 109.5 .
C11 C2 C21 111.4(2) .
C11 C2 C31 109.0(2) .
C21 C2 C31 110.77(19) .
C11 C2 C1 110.87(19) .
C21 C2 C1 107.62(19) .
C31 C2 C1 107.11(19) .
C11B C2B C31B 109.88(19) .
C11B C2B C21B 110.04(18) .
C31B C2B C21B 111.31(18) .
C11B C2B C1B 105.99(18) .
C31B C2B C1B 109.97(18) .
C21B C2B C1B 109.51(19) .
C31C C2C C21C 111.03(19) .
C31C C2C C11C 112.01(19) .
C21C C2C C11C 108.08(18) .
C31C C2C C1C 108.46(18) .
C21C C2C C1C 107.12(18) .
C11C C2C C1C 110.02(19) .
C31A C2A C21A 112.80(19) .
C31A C2A C11A 110.3(2) .
C21A C2A C11A 107.41(19) .
C31A C2A C1A 105.31(19) .
C21A C2A C1A 108.62(19) .
C11A C2A C1A 112.44(19) .
O1S C2S C3S 108.7(2) .
O1S C2S H2SA 110.0 .
C3S C2S H2SA 110.0 .
O1S C2S H2SB 110.0 .
C3S C2S H2SB 110.0 .
H2SA C2S H2SB 108.3 .
O2S C3S C2S 108.0(2) .
O2S C3S H3SA 110.1 .
C2S C3S H3SA 110.1 .
O2S C3S H3SB 110.1 .
C2S C3S H3SB 110.1 .
H3SA C3S H3SB 108.4 .
O2S C4S H4SA 109.5 .
O2S C4S H4SB 109.5 .
H4SA C4S H4SB 109.5 .
O2S C4S H4SC 109.5 .
H4SA C4S H4SC 109.5 .
H4SB C4S H4SC 109.5 .
O3S C5S H5SA 109.5 .
O3S C5S H5SB 109.5 .
H5SA C5S H5SB 109.5 .
O3S C5S H5SC 109.5 .
H5SA C5S H5SC 109.5 .
H5SB C5S H5SC 109.5 .
O3S C6S C7S 109.1(3) .
O3S C6S Na1 44.33(13) .
C7S C6S Na1 79.84(18) .
O3S C6S H6SA 109.9 .
C7S C6S H6SA 109.9 .
Na1 C6S H6SA 90.4 .
O3S C6S H6SB 109.9 .
C7S C6S H6SB 109.9 .
Na1 C6S H6SB 153.4 .
H6SA C6S H6SB 108.3 .
O4S C7S C6S 109.0(2) .
O4S C7S H7SA 109.9 .
C6S C7S H7SA 109.9 .
O4S C7S H7SB 109.9 .
C6S C7S H7SB 109.9 .
H7SA C7S H7SB 108.3 .
O4S C8S H8SA 109.5 .
O4S C8S H8SB 109.5 .
H8SA C8S H8SB 109.5 .
O4S C8S H8SC 109.5 .
H8SA C8S H8SC 109.5 .
H8SB C8S H8SC 109.5 .
C12 C11 C16 117.5(2) .
C12 C11 C2 119.6(2) .
C16 C11 C2 122.8(2) .
C16B C11B C12B 118.6(2) .
C16B C11B C2B 121.4(2) .
C12B C11B C2B 119.9(2) .
C16A C11A C12A 117.8(2) .
C16A C11A C2A 119.9(2) .
C12A C11A C2A 122.1(2) .
C16C C11C C12C 117.4(2) .
C16C C11C C2C 123.2(2) .
C12C C11C C2C 119.3(2) .
C13 C12 C11 121.3(3) .
C13 C12 H12A 119.4 .
C11 C12 H12A 119.4 .
C11A C12A C13A 121.1(3) .
C11A C12A H12B 119.4 .
C13A C12A H12B 119.4 .
C13B C12B C11B 120.5(2) .
C13B C12B H12C 119.7 .
C11B C12B H12C 119.7 .
C13C C12C C11C 121.4(2) .
C13C C12C H12D 119.3 .
C11C C12C H12D 119.3 .
C12 C13 C14 120.4(3) .
C12 C13 H13A 119.8 .
C14 C13 H13A 119.8 .
C14A C13A C12A 119.8(3) .
C14A C13A H13B 120.1 .
C12A C13A H13B 120.1 .
C14C C13C C12C 120.2(3) .
C14C C13C H13C 119.9 .
C12C C13C H13C 119.9 .
C14B C13B C12B 120.5(2) .
C14B C13B H13D 119.7 .
C12B C13B H13D 119.7 .
C15 C14 C13 118.9(3) .
C15 C14 H14A 120.6 .
C13 C14 H14A 120.6 .
C13A C14A C15A 119.8(3) .
C13A C14A H14B 120.1 .
C15A C14A H14B 120.1 .
C15C C14C C13C 119.3(2) .
C15C C14C H14C 120.4 .
C13C C14C H14C 120.4 .
C13B C14B C15B 119.4(2) .
C13B C14B H14D 120.3 .
C15B C14B H14D 120.3 .
C14 C15 C16 121.1(3) .
C14 C15 H15A 119.5 .
C16 C15 H15A 119.5 .
C14A C15A C16A 119.9(3) .
C14A C15A H15B 120.1 .
C16A C15A H15B 120.1 .
C14B C15B C16B 120.3(3) .
C14B C15B H15C 119.9 .
C16B C15B H15C 119.9 .
C14C C15C C16C 120.7(3) .
C14C C15C H15D 119.7 .
C16C C15C H15D 119.7 .
C15 C16 C11 120.8(3) .
C15 C16 H16A 119.6 .
C11 C16 H16A 119.6 .
C11A C16A C15A 121.5(3) .
C11A C16A H16B 119.3 .
C15A C16A H16B 119.3 .
C11B C16B C15B 120.7(2) .
C11B C16B H16C 119.7 .
C15B C16B H16C 119.7 .
C11C C16C C15C 121.0(3) .
C11C C16C H16D 119.5 .
C15C C16C H16D 119.5 .
C26 C21 C22 118.1(2) .
C26 C21 C2 122.8(2) .
C22 C21 C2 118.9(2) .
C22C C21C C26C 117.8(2) .
C22C C21C C2C 122.8(2) .
C26C C21C C2C 119.4(2) .
C26B C21B C22B 117.7(2) .
C26B C21B C2B 122.9(2) .
C22B C21B C2B 119.4(2) .
C26A C21A C22A 117.5(2) .
C26A C21A C2A 118.2(2) .
C22A C21A C2A 124.3(2) .
C23 C22 C21 121.2(2) .
C23 C22 H22A 119.4 .
C21 C22 H22A 119.4 .
C23A C22A C21A 120.5(2) .
C23A C22A H22B 119.7 .
C21A C22A H22B 119.7 .
C21C C22C C23C 121.4(2) .
C21C C22C H22C 119.3 .
C23C C22C H22C 119.3 .
C23B C22B C21B 121.4(2) .
C23B C22B H22D 119.3 .
C21B C22B H22D 119.3 .
C24 C23 C22 120.2(3) .
C24 C23 H23A 119.9 .
C22 C23 H23A 119.9 .
C22A C23A C24A 121.5(3) .
C22A C23A H23B 119.3 .
C24A C23A H23B 119.3 .
C22B C23B C24B 120.1(2) .
C22B C23B H23C 120.0 .
C24B C23B H23C 120.0 .
C24C C23C C22C 119.7(3) .
C24C C23C H23D 120.2 .
C22C C23C H23D 120.2 .
C25 C24 C23 119.6(3) .
C25 C24 H24A 120.2 .
C23 C24 H24A 120.2 .
C25A C24A C23A 118.6(3) .
C25A C24A H24B 120.7 .
C23A C24A H24B 120.7 .
C25B C24B C23B 119.1(2) .
C25B C24B H24C 120.5 .
C23B C24B H24C 120.5 .
C23C C24C C25C 119.9(2) .
C23C C24C H24D 120.1 .
C25C C24C H24D 120.1 .
C24 C25 C26 120.3(3) .
C24 C25 H25A 119.9 .
C26 C25 H25A 119.9 .
C26A C25A C24A 120.5(3) .
C26A C25A H25B 119.7 .
C24A C25A H25B 119.7 .
C24C C25C C26C 120.3(2) .
C24C C25C H25C 119.8 .
C26C C25C H25C 119.8 .
C24B C25B C26B 121.0(2) .
C24B C25B H25D 119.5 .
C26B C25B H25D 119.5 .
C21 C26 C25 120.7(2) .
C21 C26 H26A 119.7 .
C25 C26 H26A 119.7 .
C25A C26A C21A 121.4(2) .
C25A C26A H26B 119.3 .
C21A C26A H26B 119.3 .
C25C C26C C21C 120.9(2) .
C25C C26C H26C 119.6 .
C21C C26C H26C 119.6 .
C21B C26B C25B 120.7(2) .
C21B C26B H26D 119.6 .
C25B C26B H26D 119.6 .
C36 C31 C32 118.1(2) .
C36 C31 C2 122.4(2) .
C32 C31 C2 119.5(2) .
C32C C31C C36C 117.8(2) .
C32C C31C C2C 123.2(2) .
C36C C31C C2C 119.0(2) .
C32B C31B C36B 117.8(2) .
C32B C31B C2B 121.5(2) .
C36B C31B C2B 120.6(2) .
C32A C31A C36A 117.5(2) .
C32A C31A C2A 123.7(2) .
C36A C31A C2A 118.7(2) .
C33 C32 C31 120.6(3) .
C33 C32 H32A 119.7 .
C31 C32 H32A 119.7 .
C31A C32A C33A 120.9(3) .
C31A C32A H32B 119.5 .
C33A C32A H32B 119.5 .
C31C C32C C33C 120.8(2) .
C31C C32C H32C 119.6 .
C33C C32C H32C 119.6 .
C33B C32B C31B 120.8(2) .
C33B C32B H32D 119.6 .
C31B C32B H32D 119.6 .
C34 C33 C32 120.5(3) .
C34 C33 H33A 119.8 .
C32 C33 H33A 119.8 .
C34B C33B C32B 120.7(2) .
C34B C33B H33B 119.7 .
C32B C33B H33B 119.7 .
C34A C33A C32A 120.5(2) .
C34A C33A H33C 119.8 .
C32A C33A H33C 119.8 .
C34C C33C C32C 120.5(2) .
C34C C33C H33D 119.7 .
C32C C33C H33D 119.7 .
C35 C34 C33 119.2(3) .
C35 C34 H34A 120.4 .
C33 C34 H34A 120.4 .
C33B C34B C35B 119.6(2) .
C33B C34B H34B 120.2 .
C35B C34B H34B 120.2 .
C33A C34A C35A 119.4(3) .
C33A C34A H34C 120.3 .
C35A C34A H34C 120.3 .
C33C C34C C35C 119.2(2) .
C33C C34C H34D 120.4 .
C35C C34C H34D 120.4 .
C34 C35 C36 120.1(3) .
C34 C35 H35A 119.9 .
C36 C35 H35A 119.9 .
C36A C35A C34A 119.9(3) .
C36A C35A H35B 120.1 .
C34A C35A H35B 120.1 .
C36C C35C C34C 120.3(2) .
C36C C35C H35C 119.8 .
C34C C35C H35C 119.8 .
C36B C35B C34B 119.8(2) .
C36B C35B H35D 120.1 .
C34B C35B H35D 120.1 .
C31 C36 C35 121.5(3) .
C31 C36 H36A 119.2 .
C35 C36 H36A 119.2 .
C35B C36B C31B 121.3(2) .
C35B C36B H36B 119.4 .
C31B C36B H36B 119.4 .
C35A C36A C31A 121.8(2) .
C35A C36A H36C 119.1 .
C31A C36A H36C 119.1 .
C35C C36C C31C 121.4(2) .
C35C C36C H36D 119.3 .
C31C C36C H36D 119.3 .
C10S O5S C9S 110.0(4) .
O5S C9S H9SA 109.5 .
O5S C9S H9SB 109.5 .
H9SA C9S H9SB 109.5 .
O5S C9S H9SC 109.5 .
H9SA C9S H9SC 109.5 .
H9SB C9S H9SC 109.5 .
C10S C10S O5S 113.7(5) 2_554
C10S C10S H10A 108.8 2_554
O5S C10S H10A 108.8 .
C10S C10S H10B 108.8 2_554
O5S C10S H10B 108.8 .
H10A C10S H10B 107.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O8 2.4250(16) .
La1 O5 2.5381(16) .
La1 O1 2.5401(17) .
La1 O4 2.5417(16) .
La1 O2 2.5741(16) .
La1 O6 2.5978(16) .
La1 O3 2.6277(16) .
La1 O2S 2.6324(16) .
La1 O1S 2.6382(16) .
La1 C1 2.916(2) .
La1 C1B 2.939(2) .
La1 C1A 2.950(2) .
Na1 O7 2.272(2) .
Na1 O4 2.2822(18) .
Na1 O6 2.3034(18) .
Na1 O3S 2.316(2) .
Na1 O4S 2.392(2) .
Na1 C6S 3.107(3) .
O1 C1 1.255(3) .
O2 C1 1.258(3) .
O3 C1A 1.250(3) .
O4 C1A 1.266(3) .
O5 C1B 1.259(3) .
O6 C1B 1.256(3) .
O7 C1C 1.234(3) .
O8 C1C 1.276(3) .
O1S C1S 1.436(3) .
O1S C2S 1.441(3) .
O2S C4S 1.430(3) .
O2S C3S 1.437(3) .
O3S C6S 1.417(4) .
O3S C5S 1.417(4) .
O4S C7S 1.412(4) .
O4S C8S 1.417(4) .
C1 C2 1.571(3) .
C1C C2C 1.575(3) .
C1A C2A 1.560(3) .
C1B C2B 1.561(3) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2 C11 1.536(3) .
C2 C21 1.541(3) .
C2 C31 1.551(3) .
C2B C11B 1.536(3) .
C2B C31B 1.538(3) .
C2B C21B 1.551(3) .
C2C C31C 1.537(3) .
C2C C21C 1.539(3) .
C2C C11C 1.554(3) .
C2A C31A 1.535(3) .
C2A C21A 1.538(3) .
C2A C11A 1.543(3) .
C2S C3S 1.481(4) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
C6S C7S 1.475(5) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
C11 C12 1.396(4) .
C11 C16 1.396(4) .
C11B C16B 1.390(3) .
C11B C12B 1.396(3) .
C11A C16A 1.386(4) .
C11A C12A 1.387(3) .
C11C C16C 1.387(3) .
C11C C12C 1.401(3) .
C12 C13 1.386(4) .
C12 H12A 0.9500 .
C12A C13A 1.401(3) .
C12A H12B 0.9500 .
C12B C13B 1.387(3) .
C12B H12C 0.9500 .
C12C C13C 1.385(3) .
C12C H12D 0.9500 .
C13 C14 1.389(4) .
C13 H13A 0.9500 .
C13A C14A 1.371(4) .
C13A H13B 0.9500 .
C13C C14C 1.381(4) .
C13C H13C 0.9500 .
C13B C14B 1.383(4) .
C13B H13D 0.9500 .
C14 C15 1.372(4) .
C14 H14A 0.9500 .
C14A C15A 1.387(4) .
C14A H14B 0.9500 .
C14C C15C 1.375(4) .
C14C H14C 0.9500 .
C14B C15B 1.386(4) .
C14B H14D 0.9500 .
C15 C16 1.391(4) .
C15 H15A 0.9500 .
C15A C16A 1.385(4) .
C15A H15B 0.9500 .
C15B C16B 1.390(4) .
C15B H15C 0.9500 .
C15C C16C 1.393(4) .
C15C H15D 0.9500 .
C16 H16A 0.9500 .
C16A H16B 0.9500 .
C16B H16C 0.9500 .
C16C H16D 0.9500 .
C21 C26 1.389(3) .
C21 C22 1.396(3) .
C21C C22C 1.385(3) .
C21C C26C 1.401(3) .
C21B C26B 1.389(3) .
C21B C22B 1.394(3) .
C21A C26A 1.397(3) .
C21A C22A 1.396(4) .
C22 C23 1.378(4) .
C22 H22A 0.9500 .
C22A C23A 1.382(4) .
C22A H22B 0.9500 .
C22C C23C 1.396(4) .
C22C H22C 0.9500 .
C22B C23B 1.382(3) .
C22B H22D 0.9500 .
C23 C24 1.386(4) .
C23 H23A 0.9500 .
C23A C24A 1.380(4) .
C23A H23B 0.9500 .
C23B C24B 1.390(4) .
C23B H23C 0.9500 .
C23C C24C 1.375(4) .
C23C H23D 0.9500 .
C24 C25 1.379(4) .
C24 H24A 0.9500 .
C24A C25A 1.381(4) .
C24A H24B 0.9500 .
C24B C25B 1.368(4) .
C24B H24C 0.9500 .
C24C C25C 1.385(4) .
C24C H24D 0.9500 .
C25 C26 1.395(4) .
C25 H25A 0.9500 .
C25A C26A 1.383(4) .
C25A H25B 0.9500 .
C25C C26C 1.380(4) .
C25C H25C 0.9500 .
C25B C26B 1.392(4) .
C25B H25D 0.9500 .
C26 H26A 0.9500 .
C26A H26B 0.9500 .
C26C H26C 0.9500 .
C26B H26D 0.9500 .
C31 C36 1.381(4) .
C31 C32 1.399(4) .
C31C C32C 1.392(3) .
C31C C36C 1.392(3) .
C31B C32B 1.393(3) .
C31B C36B 1.395(3) .
C31A C32A 1.389(3) .
C31A C36A 1.401(4) .
C32 C33 1.390(4) .
C32 H32A 0.9500 .
C32A C33A 1.389(4) .
C32A H32B 0.9500 .
C32C C33C 1.398(3) .
C32C H32C 0.9500 .
C32B C33B 1.391(3) .
C32B H32D 0.9500 .
C33 C34 1.385(4) .
C33 H33A 0.9500 .
C33B C34B 1.370(4) .
C33B H33B 0.9500 .
C33A C34A 1.380(4) .
C33A H33C 0.9500 .
C33C C34C 1.375(4) .
C33C H33D 0.9500 .
C34 C35 1.385(4) .
C34 H34A 0.9500 .
C34B C35B 1.388(4) .
C34B H34B 0.9500 .
C34A C35A 1.388(4) .
C34A H34C 0.9500 .
C34C C35C 1.387(4) .
C34C H34D 0.9500 .
C35 C36 1.387(3) .
C35 H35A 0.9500 .
C35A C36A 1.373(4) .
C35A H35B 0.9500 .
C35C C36C 1.385(3) .
C35C H35C 0.9500 .
C35B C36B 1.388(3) .
C35B H35D 0.9500 .
C36 H36A 0.9500 .
C36B H36B 0.9500 .
C36A H36C 0.9500 .
C36C H36D 0.9500 .
O5S C10S 1.538(6) .
O5S C9S 1.592(6) .
C9S H9SA 0.9800 .
C9S H9SB 0.9800 .
C9S H9SC 0.9800 .
C10S C10S 1.446(7) 2_554
C10S H10A 0.9900 .
C10S H10B 0.9900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.048 0.770 0.227 12 1 ' '
2 0.202 0.956 0.625 19 1 ' '
3 0.500 0.000 1.000 452 73 ' '
4 0.800 0.045 0.378 19 1 ' '
5 0.952 0.230 0.773 12 1 ' '
