#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:32:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180399 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206826.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_7206826
loop_
_publ_author_name
'Cui, Peipei'
'Dou, Jianmin'
'Sun, Di'
'Dai, Fangna'
'Wang, Suna'
'Sun, Daofeng'
'Wu, Qingyin'
_publ_section_title
;
 Reaction vessel- and concentration-induced supramolecular isomerism in
 layered lanthanide-organic frameworks
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              6968
_journal_paper_doi               10.1039/c1ce05839h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C78 H84 La2 O17 S6'
_chemical_formula_weight         1763.63
_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                113.8630(10)
_cell_angle_beta                 96.3080(10)
_cell_angle_gamma                92.6770(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8233(5)
_cell_length_b                   13.2039(7)
_cell_length_c                   15.9391(8)
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      52.168
_cell_measurement_theta_min      5.121
_cell_volume                     1869.74(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT+ (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'phi and 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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9305
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.8987
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0323
_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)+(0.0505P)²+0.2485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                5493
_reflns_number_total             6479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05839h.txt
_cod_data_source_block           p2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206826
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
La La 0.22666(2) 0.500512(17) 0.495510(14) 0.02501(8) Uani 1 1 d .
S1 S 0.14038(11) 0.30484(10) 0.16473(7) 0.0454(3) Uani 1 1 d .
S2 S 0.71623(11) 0.63588(11) 0.26486(7) 0.0471(3) Uani 1 1 d .
S3 S 0.31309(10) 0.88008(8) 0.58521(7) 0.0405(3) Uani 1 1 d .
O1 O 0.0874(3) 0.3586(2) 0.34823(17) 0.0362(6) Uani 1 1 d .
O2 O -0.1328(3) 0.3824(2) 0.3651(2) 0.0470(8) Uani 1 1 d .
O3 O 0.8388(3) 0.6312(2) 0.43235(19) 0.0436(7) Uani 1 1 d .
O4 O 1.0584(3) 0.6037(2) 0.4471(2) 0.0600(9) Uani 1 1 d .
O5 O 0.3915(3) 0.6675(2) 0.53676(19) 0.0400(7) Uani 1 1 d .
O6 O 0.6070(3) 0.6343(2) 0.55914(19) 0.0420(7) Uani 1 1 d .
O7 O 0.3148(3) 0.5140(3) 0.34616(19) 0.0499(8) Uani 1 1 d .
H7B H 0.2473 0.4981 0.3032 0.060 Uiso 1 1 d R
H7A H 0.3510 0.5797 0.3609 0.060 Uiso 1 1 d R
O8 O 0.4002(3) 0.5329(3) 0.6460(2) 0.0510(8) Uani 1 1 d .
H8D H 0.3683 0.4959 0.6737 0.061 Uiso 1 1 d R
H8E H 0.4091 0.6015 0.6828 0.061 Uiso 1 1 d R
C1 C -0.0397(4) 0.3357(3) 0.3207(2) 0.0301(8) Uani 1 1 d .
C2 C -0.0871(4) 0.2439(3) 0.2258(3) 0.0305(8) Uani 1 1 d .
C3 C -0.2079(4) 0.1788(3) 0.2143(3) 0.0401(10) Uani 1 1 d .
H3 H -0.2569 0.1940 0.2641 0.048 Uiso 1 1 calc R
C4 C -0.2575(5) 0.0918(4) 0.1306(3) 0.0515(12) Uani 1 1 d .
H4 H -0.3376 0.0473 0.1242 0.062 Uiso 1 1 calc R
C5 C -0.1859(5) 0.0719(4) 0.0561(3) 0.0563(13) Uani 1 1 d .
H5 H -0.2191 0.0141 -0.0009 0.068 Uiso 1 1 calc R
C6 C -0.0673(4) 0.1361(4) 0.0654(3) 0.0465(11) Uani 1 1 d .
H6 H -0.0213 0.1217 0.0144 0.056 Uiso 1 1 calc R
C7 C -0.0142(4) 0.2227(3) 0.1500(3) 0.0335(9) Uani 1 1 d .
C8 C 0.1692(4) 0.2890(4) 0.0494(3) 0.0452(11) Uani 1 1 d .
H8A H 0.1838 0.2129 0.0111 0.054 Uiso 1 1 calc R
H8B H 0.0921 0.3107 0.0191 0.054 Uiso 1 1 calc R
C9 C 0.2979(4) 0.3671(4) 0.0682(3) 0.0398(10) Uani 1 1 d .
C10 C 0.2854(4) 0.4806(4) 0.0931(3) 0.0413(10) Uani 1 1 d .
C11 C 0.1461(5) 0.5233(5) 0.0951(4) 0.0670(15) Uani 1 1 d .
H11A H 0.1359 0.5618 0.0553 0.100 Uiso 1 1 calc R
H11B H 0.1374 0.5735 0.1573 0.100 Uiso 1 1 calc R
H11C H 0.0759 0.4619 0.0740 0.100 Uiso 1 1 calc R
C12 C 0.4063(4) 0.5547(3) 0.1170(3) 0.0399(10) Uani 1 1 d .
C13 C 0.3974(5) 0.6787(4) 0.1467(4) 0.0601(13) Uani 1 1 d .
H13A H 0.3041 0.6949 0.1540 0.090 Uiso 1 1 calc R
H13B H 0.4266 0.7003 0.1002 0.090 Uiso 1 1 calc R
H13C H 0.4559 0.7192 0.2045 0.090 Uiso 1 1 calc R
C14 C 0.5346(4) 0.5139(3) 0.1151(3) 0.0383(9) Uani 1 1 d .
C15 C 0.6621(5) 0.5937(4) 0.1412(3) 0.0468(11) Uani 1 1 d .
H15A H 0.6424 0.6580 0.1287 0.056 Uiso 1 1 calc R
H15B H 0.7339 0.5579 0.1060 0.056 Uiso 1 1 calc R
C16 C 0.5463(4) 0.4005(4) 0.0924(3) 0.0437(10) Uani 1 1 d .
C17 C 0.6883(5) 0.3598(5) 0.0961(4) 0.0678(15) Uani 1 1 d .
H17A H 0.7575 0.4217 0.1164 0.102 Uiso 1 1 calc R
H17B H 0.7004 0.3067 0.0356 0.102 Uiso 1 1 calc R
H17C H 0.6966 0.3251 0.1388 0.102 Uiso 1 1 calc R
C18 C 0.4276(5) 0.3271(4) 0.0692(3) 0.0467(11) Uani 1 1 d .
C19 C 0.4380(6) 0.2048(4) 0.0469(5) 0.0807(18) Uani 1 1 d .
H19A H 0.5301 0.1947 0.0671 0.121 Uiso 1 1 calc R
H19B H 0.4158 0.1621 -0.0187 0.121 Uiso 1 1 calc R
H19C H 0.3748 0.1804 0.0783 0.121 Uiso 1 1 calc R
C20 C 0.8869(4) 0.6980(3) 0.2819(3) 0.0372(9) Uani 1 1 d .
C21 C 0.9225(5) 0.7522(4) 0.2274(3) 0.0495(11) Uani 1 1 d .
H21 H 0.8566 0.7539 0.1816 0.059 Uiso 1 1 calc R
C22 C 1.0529(5) 0.8032(4) 0.2399(4) 0.0586(13) Uani 1 1 d .
H22 H 1.0749 0.8389 0.2027 0.070 Uiso 1 1 calc R
C23 C 1.1508(5) 0.8011(4) 0.3078(4) 0.0598(14) Uani 1 1 d .
H23 H 1.2390 0.8363 0.3174 0.072 Uiso 1 1 calc R
C24 C 1.1171(4) 0.7464(4) 0.3614(3) 0.0502(12) Uani 1 1 d .
H24 H 1.1844 0.7441 0.4062 0.060 Uiso 1 1 calc R
C25 C 0.9857(4) 0.6946(3) 0.3507(3) 0.0354(9) Uani 1 1 d .
C26 C 0.9588(4) 0.6391(3) 0.4139(3) 0.0392(10) Uani 1 1 d .
C27 C 0.5124(4) 0.6969(3) 0.5768(3) 0.0289(8) Uani 1 1 d .
C28 C 0.5458(4) 0.8125(3) 0.6523(2) 0.0288(8) Uani 1 1 d .
C29 C 0.6663(4) 0.8311(3) 0.7137(3) 0.0353(9) Uani 1 1 d .
H29 H 0.7220 0.7736 0.7052 0.042 Uiso 1 1 calc R
C30 C 0.7048(4) 0.9336(4) 0.7873(3) 0.0444(11) Uani 1 1 d .
H30 H 0.7856 0.9447 0.8275 0.053 Uiso 1 1 calc R
C31 C 0.6229(5) 1.0186(4) 0.8003(3) 0.0481(11) Uani 1 1 d .
H31 H 0.6477 1.0872 0.8501 0.058 Uiso 1 1 calc R
C32 C 0.5041(4) 1.0028(3) 0.7399(3) 0.0414(10) Uani 1 1 d .
H32 H 0.4502 1.0615 0.7491 0.050 Uiso 1 1 calc R
C33 C 0.4631(4) 0.9008(3) 0.6654(3) 0.0306(8) Uani 1 1 d .
C34 C 0.2392(4) 1.0132(3) 0.6305(3) 0.0414(10) Uani 1 1 d .
H34A H 0.2119 1.0279 0.6907 0.050 Uiso 1 1 calc R
H34B H 0.3061 1.0733 0.6370 0.050 Uiso 1 1 calc R
C35 C 0.1147(4) 1.0042(3) 0.5614(3) 0.0372(9) Uani 1 1 d .
C36 C 0.1285(4) 1.0472(3) 0.4955(3) 0.0369(9) Uani 1 1 d .
C37 C 0.2679(4) 1.0941(4) 0.4871(3) 0.0528(12) Uani 1 1 d .
H37A H 0.2746 1.0755 0.4231 0.079 Uiso 1 1 calc R
H37B H 0.3393 1.0629 0.5123 0.079 Uiso 1 1 calc R
H37C H 0.2779 1.1736 0.5208 0.079 Uiso 1 1 calc R
C38 C -0.0116(4) 0.9557(3) 0.5658(3) 0.0371(9) Uani 1 1 d .
C39 C -0.0250(5) 0.9038(4) 0.6325(3) 0.0539(12) Uani 1 1 d .
H39A H -0.0871 0.8370 0.6033 0.081 Uiso 1 1 calc R
H39B H -0.0602 0.9550 0.6859 0.081 Uiso 1 1 calc R
H39C H 0.0636 0.8861 0.6513 0.081 Uiso 1 1 calc R
O01 O 0.4437(11) 0.7255(9) 0.3730(7) 0.116(3) Uani 0.50 1 d P
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'
La La -0.2871 2.4523 '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'
S S 0.1246 0.1234 '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
O6 La O4 143.66(11) 2_666 1_455
O6 La O2 142.61(10) 2_666 2_566
O4 La O2 73.71(11) 1_455 2_566
O6 La O5 95.68(9) 2_666 .
O4 La O5 85.55(10) 1_455 .
O2 La O5 84.02(9) 2_566 .
O6 La O1 79.57(9) 2_666 .
O4 La O1 74.69(9) 1_455 .
O2 La O1 125.44(9) 2_566 .
O5 La O1 135.74(9) . .
O6 La O3 80.01(10) 2_666 2_666
O4 La O3 122.30(11) 1_455 2_666
O2 La O3 75.55(10) 2_566 2_666
O5 La O3 137.43(9) . 2_666
O1 La O3 85.55(9) . 2_666
O6 La O8 75.18(9) 2_666 .
O4 La O8 137.38(10) 1_455 .
O2 La O8 69.64(10) 2_566 .
O5 La O8 69.89(9) . .
O1 La O8 146.02(9) . .
O3 La O8 68.09(9) 2_666 .
O6 La O7 71.41(10) 2_666 .
O4 La O7 75.73(11) 1_455 .
O2 La O7 139.37(10) 2_566 .
O5 La O7 67.44(9) . .
O1 La O7 69.43(9) . .
O3 La O7 144.64(9) 2_666 .
O8 La O7 121.55(9) . .
C7 S1 C8 106.28(19) . .
C20 S2 C15 102.97(19) . .
C33 S3 C34 103.96(18) . .
C1 O1 La 133.1(2) . .
C1 O2 La 154.6(3) . 2_566
C26 O3 La 120.2(3) . 2_666
C26 O4 La 169.1(3) . 1_655
C27 O5 La 134.5(2) . .
C27 O6 La 172.4(3) . 2_666
La O7 H7B 109.7 . .
La O7 H7A 109.3 . .
H7B O7 H7A 109.8 . .
La O8 H8D 109.6 . .
La O8 H8E 109.5 . .
H8D O8 H8E 108.2 . .
O2 C1 O1 125.7(3) . .
O2 C1 C2 115.8(3) . .
O1 C1 C2 118.5(3) . .
C3 C2 C7 119.5(3) . .
C3 C2 C1 117.5(3) . .
C7 C2 C1 123.0(3) . .
C4 C3 C2 121.4(4) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 118.8(4) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 C4 120.8(4) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 121.1(4) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C6 C7 C2 118.3(4) . .
C6 C7 S1 122.1(3) . .
C2 C7 S1 119.6(3) . .
C9 C8 S1 103.2(3) . .
C9 C8 H8A 111.1 . .
S1 C8 H8A 111.1 . .
C9 C8 H8B 111.1 . .
S1 C8 H8B 111.1 . .
H8A C8 H8B 109.1 . .
C10 C9 C18 121.0(4) . .
C10 C9 C8 119.0(4) . .
C18 C9 C8 119.7(4) . .
C9 C10 C12 119.0(4) . .
C9 C10 C11 120.6(4) . .
C12 C10 C11 120.4(4) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C14 C12 C10 119.7(4) . .
C14 C12 C13 119.7(4) . .
C10 C12 C13 120.6(4) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 C16 121.0(4) . .
C12 C14 C15 119.1(4) . .
C16 C14 C15 119.9(4) . .
C14 C15 S2 106.6(3) . .
C14 C15 H15A 110.4 . .
S2 C15 H15A 110.4 . .
C14 C15 H15B 110.4 . .
S2 C15 H15B 110.4 . .
H15A C15 H15B 108.6 . .
C18 C16 C14 119.6(4) . .
C18 C16 C17 120.7(4) . .
C14 C16 C17 119.6(4) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 C9 119.7(4) . .
C16 C18 C19 120.4(4) . .
C9 C18 C19 119.9(4) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C25 119.6(4) . .
C21 C20 S2 119.8(3) . .
C25 C20 S2 120.6(3) . .
C22 C21 C20 121.5(5) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 119.6(5) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C22 C23 C24 119.4(4) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C23 C24 C25 122.3(4) . .
C23 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C24 C25 C20 117.7(4) . .
C24 C25 C26 118.1(4) . .
C20 C25 C26 124.2(4) . .
O3 C26 O4 122.8(4) . .
O3 C26 C25 118.8(3) . .
O4 C26 C25 118.4(4) . .
O5 C27 O6 123.5(3) . .
O5 C27 C28 118.5(3) . .
O6 C27 C28 118.1(3) . .
C29 C28 C33 118.8(3) . .
C29 C28 C27 116.5(3) . .
C33 C28 C27 124.7(3) . .
C30 C29 C28 121.2(4) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C31 C30 C29 119.6(4) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C32 120.3(4) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 C32 C33 121.3(4) . .
C31 C32 H32 119.3 . .
C33 C32 H32 119.3 . .
C32 C33 C28 118.8(3) . .
C32 C33 S3 121.9(3) . .
C28 C33 S3 119.3(3) . .
C35 C34 S3 106.9(3) . .
C35 C34 H34A 110.3 . .
S3 C34 H34A 110.3 . .
C35 C34 H34B 110.3 . .
S3 C34 H34B 110.3 . .
H34A C34 H34B 108.6 . .
C38 C35 C36 121.1(4) . .
C38 C35 C34 119.8(4) . .
C36 C35 C34 119.1(4) . .
C35 C36 C38 119.5(4) . 2_576
C35 C36 C37 121.0(4) . .
C38 C36 C37 119.5(4) 2_576 .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 C36 119.5(4) . 2_576
C35 C38 C39 121.1(4) . .
C36 C38 C39 119.4(4) 2_576 .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La O6 2.434(2) 2_666
La O4 2.442(3) 1_455
La O2 2.445(3) 2_566
La O5 2.485(3) .
La O1 2.528(2) .
La O3 2.537(3) 2_666
La O8 2.655(3) .
La O7 2.689(3) .
S1 C7 1.760(4) .
S1 C8 1.820(4) .
S2 C20 1.774(4) .
S2 C15 1.825(4) .
S3 C33 1.774(4) .
S3 C34 1.828(4) .
O1 C1 1.257(4) .
O2 C1 1.250(4) .
O2 La 2.445(3) 2_566
O3 C26 1.256(5) .
O3 La 2.537(3) 2_666
O4 C26 1.259(5) .
O4 La 2.442(3) 1_655
O5 C27 1.249(4) .
O6 C27 1.252(4) .
O6 La 2.434(2) 2_666
O7 H7B 0.8500 .
O7 H7A 0.8501 .
O8 H8D 0.8500 .
O8 H8E 0.8500 .
C1 C2 1.511(5) .
C2 C3 1.382(5) .
C2 C7 1.410(5) .
C3 C4 1.380(6) .
C3 H3 0.9300 .
C4 C5 1.385(7) .
C4 H4 0.9300 .
C5 C6 1.366(6) .
C5 H5 0.9300 .
C6 C7 1.393(5) .
C6 H6 0.9300 .
C8 C9 1.515(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.402(6) .
C9 C18 1.403(6) .
C10 C12 1.415(6) .
C10 C11 1.503(6) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C14 1.393(6) .
C12 C13 1.519(6) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C16 1.404(6) .
C14 C15 1.503(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C18 1.395(6) .
C16 C17 1.522(6) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.517(7) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.391(6) .
C20 C25 1.399(5) .
C21 C22 1.376(6) .
C21 H21 0.9300 .
C22 C23 1.376(7) .
C22 H22 0.9300 .
C23 C24 1.379(7) .
C23 H23 0.9300 .
C24 C25 1.393(6) .
C24 H24 0.9300 .
C25 C26 1.503(6) .
C27 C28 1.505(5) .
C28 C29 1.395(5) .
C28 C33 1.410(5) .
C29 C30 1.386(5) .
C29 H29 0.9300 .
C30 C31 1.372(6) .
C30 H30 0.9300 .
C31 C32 1.379(6) .
C31 H31 0.9300 .
C32 C33 1.392(5) .
C32 H32 0.9300 .
C34 C35 1.519(5) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C38 1.391(6) .
C35 C36 1.397(6) .
C36 C38 1.413(5) 2_576
C36 C37 1.518(6) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C36 1.413(5) 2_576
C38 C39 1.493(6) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
