#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:41 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180399 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206827.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_7206827
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            'C96 H122 La2 N6 O22 S6'
_chemical_formula_weight         2182.18
_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                113.754(2)
_cell_angle_beta                 109.044(2)
_cell_angle_gamma                90.263(2)
_cell_formula_units_Z            1
_cell_length_a                   12.668(2)
_cell_length_b                   14.585(3)
_cell_length_c                   17.323(3)
_cell_measurement_reflns_used    9429
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.641
_cell_measurement_theta_min      4.931
_cell_volume                     2734.7(9)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19200
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Disordered, independent solvent molecules
were eliminated from the refinement
using SQUEEZE/PLATON [Spek, A.L. (2003), J. Appl. Cryst. 36, 7-13].
;
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0819P)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         0.1152
_reflns_number_gt                8192
_reflns_number_total             9506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05839h.txt
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206827
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 0.817283(15) 0.954903(13) 0.955284(12) 0.03820(9) Uani 1 1 d .
S1 S 0.88072(9) 1.31958(7) 1.18477(6) 0.0522(2) Uani 1 1 d .
S2 S 0.74813(8) 1.51803(7) 1.61738(6) 0.0463(2) Uani 1 1 d .
S3 S 0.71321(9) 0.75130(8) 1.11386(6) 0.0563(3) Uani 1 1 d .
C1 C 0.9278(3) 1.1695(2) 1.0215(2) 0.0370(7) Uani 1 1 d .
C01 C 0.270(2) 0.8370(10) 0.3476(15) 0.177(9) Uani 0.50 1 d P
H01A H 0.3387 0.8501 0.3426 0.213 Uiso 0.50 1 calc PR
C2 C 0.9790(3) 1.2771(2) 1.0572(2) 0.0367(7) Uani 1 1 d .
C02 C 0.0860(15) 0.7836(12) 0.2779(11) 0.136(6) Uani 0.50 1 d P
H02A H 0.0958 0.7223 0.2856 0.204 Uiso 0.50 1 calc PR
H02B H 0.0309 0.7682 0.2192 0.204 Uiso 0.50 1 calc PR
H02C H 0.0605 0.8298 0.3235 0.204 Uiso 0.50 1 calc PR
C3 C 1.0402(3) 1.3022(3) 1.0143(2) 0.0470(8) Uani 1 1 d .
H3A H 1.0538 1.2509 0.9667 0.056 Uiso 1 1 calc R
C03 C 0.1862(19) 0.8358(18) 0.2116(11) 0.219(13) Uani 0.50 1 d P
H03A H 0.2596 0.8596 0.2160 0.329 Uiso 0.50 1 calc PR
H03B H 0.1355 0.8821 0.2017 0.329 Uiso 0.50 1 calc PR
H03C H 0.1580 0.7699 0.1619 0.329 Uiso 0.50 1 calc PR
C4 C 1.0819(3) 1.4010(3) 1.0399(3) 0.0542(9) Uani 1 1 d .
H4A H 1.1201 1.4169 1.0081 0.065 Uiso 1 1 calc R
C5 C 1.0668(3) 1.4767(3) 1.1133(3) 0.0534(9) Uani 1 1 d .
H5A H 1.0958 1.5439 1.1318 0.064 Uiso 1 1 calc R
C6 C 1.0087(3) 1.4528(3) 1.1591(3) 0.0491(8) Uani 1 1 d .
H6A H 1.0013 1.5041 1.2098 0.059 Uiso 1 1 calc R
C7 C 0.9612(3) 1.3541(2) 1.1313(2) 0.0393(7) Uani 1 1 d .
C8 C 0.9204(3) 1.4299(3) 1.2927(2) 0.0529(9) Uani 1 1 d .
H8A H 1.0017 1.4419 1.3237 0.063 Uiso 1 1 calc R
H8B H 0.8987 1.4894 1.2833 0.063 Uiso 1 1 calc R
C9 C 0.8610(3) 1.4111(3) 1.3494(2) 0.0483(8) Uani 1 1 d .
C10 C 0.9155(3) 1.3698(3) 1.4088(2) 0.0489(9) Uani 1 1 d .
C11 C 1.0293(3) 1.3348(3) 1.4106(3) 0.0669(11) Uani 1 1 d .
H11A H 1.0347 1.3149 1.3522 0.100 Uiso 1 1 calc R
H11B H 1.0355 1.2782 1.4259 0.100 Uiso 1 1 calc R
H11C H 1.0892 1.3894 1.4550 0.100 Uiso 1 1 calc R
C12 C 0.8670(3) 1.3615(3) 1.4681(2) 0.0486(8) Uani 1 1 d .
C13 C 0.9293(4) 1.3250(3) 1.5372(3) 0.0694(11) Uani 1 1 d .
H13A H 1.0084 1.3322 1.5463 0.104 Uiso 1 1 calc R
H13B H 0.9005 1.2550 1.5165 0.104 Uiso 1 1 calc R
H13C H 0.9191 1.3646 1.5932 0.104 Uiso 1 1 calc R
C14 C 0.7591(3) 1.3896(3) 1.4621(2) 0.0473(8) Uani 1 1 d .
C15 C 0.7101(3) 1.3880(3) 1.5299(2) 0.0524(9) Uani 1 1 d .
H15A H 0.7424 1.3412 1.5546 0.063 Uiso 1 1 calc R
H15B H 0.6286 1.3683 1.5025 0.063 Uiso 1 1 calc R
C16 C 0.7023(3) 1.4261(3) 1.3992(2) 0.0522(9) Uani 1 1 d .
C17 C 0.5839(4) 1.4526(4) 1.3922(3) 0.0792(14) Uani 1 1 d .
H17A H 0.5643 1.4917 1.3578 0.119 Uiso 1 1 calc R
H17B H 0.5829 1.4914 1.4517 0.119 Uiso 1 1 calc R
H17C H 0.5303 1.3913 1.3628 0.119 Uiso 1 1 calc R
C18 C 0.7530(3) 1.4382(3) 1.3435(2) 0.0524(9) Uani 1 1 d .
C19 C 0.6957(4) 1.4852(5) 1.2782(3) 0.0855(16) Uani 1 1 d .
H19A H 0.6151 1.4698 1.2594 0.128 Uiso 1 1 calc R
H19B H 0.7177 1.4576 1.2263 0.128 Uiso 1 1 calc R
H19C H 0.7186 1.5574 1.3082 0.128 Uiso 1 1 calc R
C20 C 0.6948(3) 1.5148(2) 1.6988(2) 0.0385(7) Uani 1 1 d .
C21 C 0.6483(3) 1.4238(3) 1.6919(3) 0.0519(9) Uani 1 1 d .
H21A H 0.6451 1.3633 1.6435 0.062 Uiso 1 1 calc R
C22 C 0.6068(4) 1.4223(3) 1.7559(3) 0.0614(10) Uani 1 1 d .
H22A H 0.5752 1.3609 1.7498 0.074 Uiso 1 1 calc R
C23 C 0.6118(3) 1.5103(3) 1.8284(3) 0.0566(10) Uani 1 1 d .
H23A H 0.5841 1.5091 1.8716 0.068 Uiso 1 1 calc R
C24 C 0.6583(3) 1.6006(3) 1.8362(2) 0.0465(8) Uani 1 1 d .
H24A H 0.6619 1.6603 1.8855 0.056 Uiso 1 1 calc R
C25 C 0.6998(3) 1.6054(2) 1.7730(2) 0.0365(7) Uani 1 1 d .
C26 C 0.7463(3) 1.7069(3) 1.7864(2) 0.0414(7) Uani 1 1 d .
C27 C 0.8468(3) 0.9420(3) 1.1264(2) 0.0425(8) Uani 1 1 d .
C28 C 0.8483(3) 0.9398(3) 1.2125(2) 0.0486(8) Uani 1 1 d .
C29 C 0.9073(4) 1.0224(3) 1.2921(3) 0.0739(13) Uani 1 1 d .
H29A H 0.9431 1.0770 1.2903 0.089 Uiso 1 1 calc R
C30 C 0.9142(6) 1.0259(4) 1.3735(3) 0.0968(18) Uani 1 1 d .
H30A H 0.9563 1.0816 1.4266 0.116 Uiso 1 1 calc R
C31 C 0.8595(5) 0.9475(4) 1.3774(3) 0.0928(17) Uani 1 1 d .
H31A H 0.8622 0.9512 1.4329 0.111 Uiso 1 1 calc R
C32 C 0.8006(4) 0.8633(4) 1.2993(3) 0.0728(13) Uani 1 1 d .
H32A H 0.7658 0.8095 1.3027 0.087 Uiso 1 1 calc R
C33 C 0.7924(3) 0.8575(3) 1.2147(2) 0.0524(9) Uani 1 1 d .
C34 C 0.6505(4) 0.6736(3) 1.1540(3) 0.0644(11) Uani 1 1 d .
H34A H 0.7094 0.6507 1.1910 0.077 Uiso 1 1 calc R
H34B H 0.6081 0.7130 1.1900 0.077 Uiso 1 1 calc R
C35 C 0.5735(3) 0.5843(3) 1.0722(3) 0.0515(9) Uani 1 1 d .
C36 C 0.4592(3) 0.5905(3) 1.0357(3) 0.0535(9) Uani 1 1 d .
C37 C 0.4124(5) 0.6885(4) 1.0729(4) 0.0814(14) Uani 1 1 d .
H37A H 0.3590 0.6980 1.0237 0.122 Uiso 1 1 calc R
H37B H 0.4733 0.7447 1.1062 0.122 Uiso 1 1 calc R
H37C H 0.3755 0.6845 1.1121 0.122 Uiso 1 1 calc R
C38 C 0.6149(3) 0.4946(3) 1.0357(3) 0.0508(9) Uani 1 1 d .
C39 C 0.7395(3) 0.4893(4) 1.0694(4) 0.0756(13) Uani 1 1 d .
H39A H 0.7642 0.4599 1.0190 0.113 Uiso 1 1 calc R
H39B H 0.7528 0.4483 1.1022 0.113 Uiso 1 1 calc R
H39C H 0.7809 0.5565 1.1086 0.113 Uiso 1 1 calc R
C40 C 0.5862(5) 0.9176(4) 0.7608(3) 0.0858(15) Uani 1 1 d .
H40A H 0.5970 0.8501 0.7402 0.103 Uiso 1 1 calc R
C41 C 0.4720(7) 1.0399(6) 0.7367(6) 0.149(3) Uani 1 1 d .
H41A H 0.5358 1.0860 0.7864 0.223 Uiso 1 1 calc R
H41B H 0.4076 1.0435 0.7549 0.223 Uiso 1 1 calc R
H41C H 0.4553 1.0581 0.6870 0.223 Uiso 1 1 calc R
C42 C 0.4127(8) 0.8660(6) 0.6283(5) 0.187(4) Uani 1 1 d .
H42A H 0.4219 0.7991 0.6240 0.281 Uiso 1 1 calc R
H42B H 0.4206 0.8712 0.5768 0.281 Uiso 1 1 calc R
H42C H 0.3389 0.8789 0.6297 0.281 Uiso 1 1 calc R
C43 C 0.6001(4) 1.0797(4) 1.0151(4) 0.0739(13) Uani 1 1 d .
H43A H 0.5591 1.0850 0.9621 0.089 Uiso 1 1 calc R
C44 C 0.6589(6) 1.1450(5) 1.1734(4) 0.1064(19) Uani 1 1 d .
H44A H 0.7374 1.1502 1.1806 0.160 Uiso 1 1 calc R
H44B H 0.6351 1.0825 1.1735 0.160 Uiso 1 1 calc R
H44C H 0.6483 1.2010 1.2224 0.160 Uiso 1 1 calc R
C45 C 0.5173(5) 1.2206(4) 1.0908(5) 0.1025(19) Uani 1 1 d .
H45A H 0.4662 1.2031 1.0303 0.154 Uiso 1 1 calc R
H45B H 0.5601 1.2867 1.1148 0.154 Uiso 1 1 calc R
H45C H 0.4751 1.2209 1.1279 0.154 Uiso 1 1 calc R
N1 N 0.4974(4) 0.9394(3) 0.7096(3) 0.0888(13) Uani 1 1 d .
N01 N 0.1934(7) 0.8302(7) 0.2860(6) 0.076(3) Uani 0.50 1 d P
N2 N 0.5933(3) 1.1471(3) 1.0897(3) 0.0681(10) Uani 1 1 d .
O1 O 0.98849(19) 1.09956(16) 1.00310(16) 0.0442(5) Uani 1 1 d .
O01 O 0.2813(13) 0.8308(9) 0.4206(7) 0.184(6) Uani 0.50 1 d P
O2 O 0.8260(2) 1.14805(18) 1.00679(19) 0.0562(7) Uani 1 1 d .
O02 O 0.6742(7) 0.8085(10) 0.5091(7) 0.162(5) Uani 0.50 1 d P
O3 O 0.7950(3) 1.7132(2) 1.73663(19) 0.0669(8) Uani 1 1 d .
O4 O 0.7325(2) 1.78393(18) 1.84900(16) 0.0522(6) Uani 1 1 d .
O5 O 0.8960(2) 1.01912(18) 1.13001(16) 0.0506(6) Uani 1 1 d .
O6 O 0.7960(2) 0.86744(17) 1.05316(16) 0.0486(6) Uani 1 1 d .
O7 O 0.6539(3) 0.9760(2) 0.8310(2) 0.0823(10) Uani 1 1 d .
O8 O 0.6559(3) 1.0095(2) 1.0080(3) 0.0770(9) Uani 1 1 d .
O9 O 0.8783(2) 0.91345(19) 0.81896(16) 0.0553(6) Uani 1 1 d .
H9A H 0.9497 0.9206 0.8333 0.066 Uiso 1 1 d R
H9B H 0.8602 0.8496 0.7884 0.066 Uiso 1 1 d 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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 '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
O4 La O8 98.51(10) 1_544 .
O4 La O1 90.93(8) 1_544 2_777
O8 La O1 144.40(10) . 2_777
O4 La O9 72.53(8) 1_544 .
O8 La O9 141.69(11) . .
O1 La O9 73.86(8) 2_777 .
O4 La O6 75.64(8) 1_544 .
O8 La O6 69.96(9) . .
O1 La O6 79.47(8) 2_777 .
O9 La O6 137.61(8) . .
O4 La O7 76.27(10) 1_544 .
O8 La O7 69.37(12) . .
O1 La O7 146.05(10) 2_777 .
O9 La O7 72.32(10) . .
O6 La O7 125.57(10) . .
O4 La O2 150.97(9) 1_544 .
O8 La O2 71.10(9) . .
O1 La O2 113.51(7) 2_777 .
O9 La O2 98.48(9) . .
O6 La O2 122.41(8) . .
O7 La O2 74.70(9) . .
O4 La O5 124.89(8) 1_544 .
O8 La O5 73.24(10) . .
O1 La O5 73.24(8) 2_777 .
O9 La O5 142.69(8) . .
O6 La O5 49.95(7) . .
O7 La O5 139.54(10) . .
O2 La O5 79.13(8) . .
O4 La O1 142.21(8) 1_544 .
O8 La O1 117.59(9) . .
O1 La O1 66.67(8) 2_777 .
O9 La O1 72.15(7) . .
O6 La O1 125.36(8) . .
O7 La O1 105.05(10) . .
O2 La O1 49.13(7) . .
O5 La O1 79.03(7) . .
O4 La C27 100.49(9) 1_544 .
O8 La C27 67.96(11) . .
O1 La C27 76.60(8) 2_777 .
O9 La C27 149.43(9) . .
O6 La C27 24.96(8) . .
O7 La C27 136.17(10) . .
O2 La C27 100.30(9) . .
O5 La C27 25.10(8) . .
O1 La C27 103.03(8) . .
O4 La C1 157.38(9) 1_544 .
O8 La C1 93.57(10) . .
O1 La C1 90.27(8) 2_777 .
O9 La C1 86.15(8) . .
O6 La C1 126.71(8) . .
O7 La C1 90.36(10) . .
O2 La C1 24.07(8) . .
O5 La C1 76.92(8) . .
O1 La C1 25.10(7) . .
C27 La C1 101.76(9) . .
C7 S1 C8 101.97(17) . .
C20 S2 C15 104.24(17) . .
C33 S3 C34 103.14(19) . .
O2 C1 O1 120.7(3) . .
O2 C1 C2 119.9(3) . .
O1 C1 C2 119.4(3) . .
O2 C1 La 57.90(17) . .
O1 C1 La 62.96(16) . .
C2 C1 La 177.1(2) . .
N01 C01 O01 134(2) . .
N01 C01 H01A 112.8 . .
O01 C01 H01A 112.8 . .
C3 C2 C7 119.6(3) . .
C3 C2 C1 119.0(3) . .
C7 C2 C1 121.3(3) . .
N01 C02 H02A 109.5 . .
N01 C02 H02B 109.5 . .
H02A C02 H02B 109.5 . .
N01 C02 H02C 109.5 . .
H02A C02 H02C 109.5 . .
H02B C02 H02C 109.5 . .
C4 C3 C2 121.6(3) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
N01 C03 H03A 109.5 . .
N01 C03 H03B 109.5 . .
H03A C03 H03B 109.5 . .
N01 C03 H03C 109.5 . .
H03A C03 H03C 109.5 . .
H03B C03 H03C 109.5 . .
C3 C4 C5 119.3(3) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C6 C5 C4 120.0(3) . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
C5 C6 C7 121.4(3) . .
C5 C6 H6A 119.3 . .
C7 C6 H6A 119.3 . .
C6 C7 C2 118.1(3) . .
C6 C7 S1 123.3(3) . .
C2 C7 S1 118.6(2) . .
C9 C8 S1 108.9(3) . .
C9 C8 H8A 109.9 . .
S1 C8 H8A 109.9 . .
C9 C8 H8B 109.9 . .
S1 C8 H8B 109.9 . .
H8A C8 H8B 108.3 . .
C10 C9 C18 120.6(3) . .
C10 C9 C8 119.4(3) . .
C18 C9 C8 119.9(3) . .
C9 C10 C12 120.2(3) . .
C9 C10 C11 120.2(3) . .
C12 C10 C11 119.6(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 . .
C10 C12 C14 118.6(3) . .
C10 C12 C13 120.5(4) . .
C14 C12 C13 120.9(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 . .
C16 C14 C12 120.9(3) . .
C16 C14 C15 120.1(3) . .
C12 C14 C15 118.9(3) . .
C14 C15 S2 104.4(2) . .
C14 C15 H15A 110.9 . .
S2 C15 H15A 110.9 . .
C14 C15 H15B 110.9 . .
S2 C15 H15B 110.9 . .
H15A C15 H15B 108.9 . .
C18 C16 C14 120.2(3) . .
C18 C16 C17 120.2(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 119.5(4) . .
C16 C18 C19 121.1(4) . .
C9 C18 C19 119.3(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 118.6(3) . .
C21 C20 S2 121.4(3) . .
C25 C20 S2 120.0(2) . .
C22 C21 C20 120.9(3) . .
C22 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
C23 C22 C21 120.6(4) . .
C23 C22 H22A 119.7 . .
C21 C22 H22A 119.7 . .
C22 C23 C24 119.0(3) . .
C22 C23 H23A 120.5 . .
C24 C23 H23A 120.5 . .
C23 C24 C25 122.1(3) . .
C23 C24 H24A 118.9 . .
C25 C24 H24A 118.9 . .
C24 C25 C20 118.8(3) . .
C24 C25 C26 118.1(3) . .
C20 C25 C26 123.1(3) . .
O3 C26 O4 123.1(3) . .
O3 C26 C25 119.8(3) . .
O4 C26 C25 117.1(3) . .
O6 C27 O5 121.8(3) . .
O6 C27 C28 119.2(3) . .
O5 C27 C28 119.0(3) . .
O6 C27 La 60.41(17) . .
O5 C27 La 61.83(18) . .
C28 C27 La 173.1(2) . .
C29 C28 C33 119.6(4) . .
C29 C28 C27 117.5(3) . .
C33 C28 C27 122.9(3) . .
C30 C29 C28 121.2(5) . .
C30 C29 H29A 119.4 . .
C28 C29 H29A 119.4 . .
C29 C30 C31 120.3(5) . .
C29 C30 H30A 119.9 . .
C31 C30 H30A 119.9 . .
C30 C31 C32 120.1(5) . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C31 C32 C33 120.9(4) . .
C31 C32 H32A 119.6 . .
C33 C32 H32A 119.6 . .
C32 C33 C28 117.9(4) . .
C32 C33 S3 121.2(3) . .
C28 C33 S3 120.9(3) . .
C35 C34 S3 107.5(3) . .
C35 C34 H34A 110.2 . .
S3 C34 H34A 110.2 . .
C35 C34 H34B 110.2 . .
S3 C34 H34B 110.2 . .
H34A C34 H34B 108.5 . .
C38 C35 C36 120.4(3) . .
C38 C35 C34 120.0(4) . .
C36 C35 C34 119.5(4) . .
C38 C36 C35 119.9(4) 2_667 .
C38 C36 C37 118.7(4) 2_667 .
C35 C36 C37 121.4(4) . .
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 . .
C36 C38 C35 119.6(3) 2_667 .
C36 C38 C39 119.3(4) 2_667 .
C35 C38 C39 121.0(4) . .
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 . .
O7 C40 N1 126.2(5) . .
O7 C40 H40A 116.9 . .
N1 C40 H40A 116.9 . .
N1 C41 H41A 109.5 . .
N1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N1 C42 H42A 109.5 . .
N1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O8 C43 N2 126.1(5) . .
O8 C43 H43A 116.9 . .
N2 C43 H43A 116.9 . .
N2 C44 H44A 109.5 . .
N2 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N2 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N2 C45 H45A 109.5 . .
N2 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N2 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C40 N1 C41 121.0(5) . .
C40 N1 C42 124.9(5) . .
C41 N1 C42 113.8(6) . .
C01 N01 C03 132.1(17) . .
C01 N01 C02 115.3(14) . .
C03 N01 C02 110.9(12) . .
C43 N2 C44 119.0(4) . .
C43 N2 C45 122.3(5) . .
C44 N2 C45 118.5(5) . .
C1 O1 La 147.4(2) . 2_777
C1 O1 La 91.93(18) . .
La O1 La 113.33(8) 2_777 .
C1 O2 La 98.04(19) . .
C26 O4 La 142.3(2) . 1_566
C27 O5 La 93.1(2) . .
C27 O6 La 94.6(2) . .
C40 O7 La 133.5(3) . .
C43 O8 La 136.8(3) . .
La O9 H9A 112.8 . .
La O9 H9B 105.4 . .
H9A O9 H9B 101.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La O4 2.398(2) 1_544
La O8 2.509(3) .
La O1 2.555(2) 2_777
La O9 2.566(2) .
La O6 2.572(2) .
La O7 2.578(3) .
La O2 2.579(2) .
La O5 2.602(2) .
La O1 2.687(2) .
La C27 2.948(3) .
La C1 3.015(3) .
S1 C7 1.771(3) .
S1 C8 1.815(4) .
S2 C20 1.767(3) .
S2 C15 1.824(4) .
S3 C33 1.766(4) .
S3 C34 1.839(4) .
C1 O2 1.242(4) .
C1 O1 1.280(4) .
C1 C2 1.488(4) .
C01 N01 1.15(3) .
C01 O01 1.27(2) .
C01 H01A 0.9300 .
C2 C3 1.372(5) .
C2 C7 1.410(4) .
C02 N01 1.457(19) .
C02 H02A 0.9600 .
C02 H02B 0.9600 .
C02 H02C 0.9600 .
C3 C4 1.370(5) .
C3 H3A 0.9300 .
C03 N01 1.298(17) .
C03 H03A 0.9600 .
C03 H03B 0.9600 .
C03 H03C 0.9600 .
C4 C5 1.379(5) .
C4 H4A 0.9300 .
C5 C6 1.377(5) .
C5 H5A 0.9300 .
C6 C7 1.382(5) .
C6 H6A 0.9300 .
C8 C9 1.518(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.392(5) .
C9 C18 1.409(5) .
C10 C12 1.399(5) .
C10 C11 1.526(5) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C14 1.412(5) .
C12 C13 1.497(6) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C16 1.395(5) .
C14 C15 1.504(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C18 1.383(5) .
C16 C17 1.529(5) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.539(6) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.393(5) .
C20 C25 1.407(5) .
C21 C22 1.381(5) .
C21 H21A 0.9300 .
C22 C23 1.370(6) .
C22 H22A 0.9300 .
C23 C24 1.377(5) .
C23 H23A 0.9300 .
C24 C25 1.385(5) .
C24 H24A 0.9300 .
C25 C26 1.491(5) .
C26 O3 1.242(4) .
C26 O4 1.270(4) .
C27 O6 1.248(4) .
C27 O5 1.252(4) .
C27 C28 1.499(5) .
C28 C29 1.375(5) .
C28 C33 1.411(5) .
C29 C30 1.364(7) .
C29 H29A 0.9300 .
C30 C31 1.371(7) .
C30 H30A 0.9300 .
C31 C32 1.373(6) .
C31 H31A 0.9300 .
C32 C33 1.403(5) .
C32 H32A 0.9300 .
C34 C35 1.501(5) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C38 1.395(5) .
C35 C36 1.398(5) .
C36 C38 1.394(5) 2_667
C36 C37 1.525(6) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C36 1.394(5) 2_667
C38 C39 1.508(5) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 O7 1.191(5) .
C40 N1 1.316(6) .
C40 H40A 0.9300 .
C41 N1 1.422(8) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 N1 1.439(7) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 O8 1.236(5) .
C43 N2 1.302(6) .
C43 H43A 0.9300 .
C44 N2 1.429(7) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 N2 1.443(6) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
O1 La 2.555(2) 2_777
O4 La 2.398(2) 1_566
O9 H9A 0.8500 .
O9 H9B 0.8500 .
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
1 0.179 0.056 0.366 28.3 0.6
2 0.400 0.306 0.414 16.1 1.1
3 0.500 0.000 0.500 51.8 0.1
4 0.465 0.206 0.675 9.6 1.7
5 0.535 0.794 0.325 9.0 1.4
6 0.600 0.694 0.586 16.2 1.1
7 0.821 0.944 0.634 28.4 0.8
