#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/34/7203484.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_7203484
loop_
_publ_author_name
'Masu, Hyuma'
'Tominaga, Masahide'
'Katagiri, Kosuke'
'Kato, Takako'
'Azumaya, Isao'
_publ_section_title
;
 2-D coordination network of a cyclic amide with a lanthanide metal
 cation and its columnar stacking
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              578
_journal_paper_doi               10.1039/b607370k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C28 H40 F9 La N3 O20.5 S3'
_chemical_formula_weight         1152.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_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                   21.3144(5)
_cell_length_b                   21.3144(5)
_cell_length_c                   17.3882(8)
_cell_measurement_reflns_used    7869
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.34
_cell_volume                     6841.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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, 1990)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker ApexII CCD area detector'
_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  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            77191
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.8905
_exptl_absorpt_correction_T_min  0.7172
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3474
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0439
_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)+(0.0496P)²+4.4331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                7888
_reflns_number_total             10971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607370k.txt
_cod_data_source_block           1-La
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-6
_cod_original_formula_sum        'C28 H40 F9 La N3 O20.50 S3'
_cod_database_code               7203484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1366(3) -0.0569(3) 0.2559(3) 0.0223(13) Uani 1 1 d . . .
C2 C 0.0615(3) -0.1888(3) 0.2478(3) 0.0363(16) Uani 1 1 d . . .
H2A H 0.0506 -0.2075 0.3005 0.055 Uiso 1 1 calc R . .
H2B H 0.0630 -0.2249 0.2141 0.055 Uiso 1 1 calc R . .
H2C H 0.0237 -0.1789 0.2299 0.055 Uiso 1 1 calc R . .
C3 C 0.1955(3) -0.1292(3) 0.2493(3) 0.0235(13) Uani 1 1 d . . .
C4 C 0.2313(3) -0.1197(3) 0.3182(3) 0.0303(13) Uani 1 1 d . . .
H4 H 0.2125 -0.1113 0.3641 0.036 Uiso 1 1 calc R . .
C5 C 0.2944(3) -0.1225(3) 0.3202(3) 0.0275(13) Uani 1 1 d . . .
H5 H 0.3193 -0.1153 0.3675 0.033 Uiso 1 1 calc R . .
C6 C 0.3221(3) -0.1359(3) 0.2532(3) 0.0208(12) Uani 1 1 d . . .
C7 C 0.2831(3) -0.1493(3) 0.1856(3) 0.0321(14) Uani 1 1 d . . .
H7 H 0.3000 -0.1609 0.1402 0.039 Uiso 1 1 calc R . .
C8 C 0.2198(3) -0.1461(3) 0.1831(3) 0.0341(14) Uani 1 1 d . . .
H8 H 0.1935 -0.1553 0.1364 0.041 Uiso 1 1 calc R . .
C9 C 0.3890(3) -0.1410(3) 0.2531(3) 0.0192(12) Uani 1 1 d . . .
C10 C 0.5202(3) -0.0838(3) 0.2600(3) 0.0324(14) Uani 1 1 d . . .
H10A H 0.5113 -0.1306 0.2796 0.049 Uiso 1 1 calc R . .
H10B H 0.5578 -0.0447 0.2911 0.049 Uiso 1 1 calc R . .
H10C H 0.5363 -0.0781 0.2064 0.049 Uiso 1 1 calc R . .
C11 C 0.4590(3) -0.0101(3) 0.2600(3) 0.0231(12) Uani 1 1 d . . .
C12 C 0.4518(3) 0.0226(3) 0.3263(3) 0.0338(14) Uani 1 1 d . . .
H12 H 0.4444 -0.0005 0.3748 0.041 Uiso 1 1 calc R . .
C13 C 0.4555(3) 0.0894(3) 0.3208(3) 0.0301(13) Uani 1 1 d . . .
H13 H 0.4493 0.1115 0.3654 0.036 Uiso 1 1 calc R . .
C14 C 0.4680(3) 0.1238(3) 0.2505(3) 0.0217(13) Uani 1 1 d . . .
C15 C 0.4786(3) 0.0928(3) 0.1856(3) 0.0344(14) Uani 1 1 d . . .
H15 H 0.4895 0.1174 0.1377 0.041 Uiso 1 1 calc R . .
C16 C 0.4732(3) 0.0255(3) 0.1915(3) 0.0336(14) Uani 1 1 d . . .
H16 H 0.4796 0.0036 0.1468 0.040 Uiso 1 1 calc R . .
C17 C 0.4730(3) 0.1970(3) 0.2442(3) 0.0242(13) Uani 1 1 d . . .
C18 C 0.4164(4) 0.2709(3) 0.2472(4) 0.0366(16) Uani 1 1 d . . .
H18A H 0.4078 0.2814 0.1946 0.055 Uiso 1 1 calc R . .
H18B H 0.4643 0.3088 0.2644 0.055 Uiso 1 1 calc R . .
H18C H 0.3792 0.2694 0.2815 0.055 Uiso 1 1 calc R . .
C19 C 0.3433(3) 0.1357(3) 0.2500(3) 0.0257(13) Uani 1 1 d . . .
C20 C 0.3007(3) 0.1186(3) 0.3148(3) 0.0327(13) Uani 1 1 d . . .
H20 H 0.3172 0.1494 0.3586 0.039 Uiso 1 1 calc R . .
C21 C 0.2330(3) 0.0555(3) 0.3155(3) 0.0321(14) Uani 1 1 d . . .
H21 H 0.2031 0.0439 0.3597 0.039 Uiso 1 1 calc R . .
C22 C 0.2091(3) 0.0098(3) 0.2526(3) 0.0202(12) Uani 1 1 d . . .
C23 C 0.2518(3) 0.0281(3) 0.1872(3) 0.0248(12) Uani 1 1 d . . .
H23 H 0.2357 -0.0028 0.1436 0.030 Uiso 1 1 calc R . .
C24 C 0.3180(3) 0.0914(3) 0.1857(3) 0.0289(13) Uani 1 1 d . . .
H24 H 0.3464 0.1048 0.1402 0.035 Uiso 1 1 calc R . .
C25 C 0.6671(7) 0.1467(5) 0.5000 0.055(3) Uani 1 2 d S . .
C28 C 0.5071(6) 0.9002(7) 0.5000 0.060(3) Uani 1 2 d S . .
C27 C 0.5832(5) 0.9187(6) 0.0000 0.047(2) Uani 1 2 d S . .
C29 C 0.0294(9) 0.8292(6) 0.0000 0.065(4) Uani 1 2 d S . .
C30 C 0.0037(7) 0.7488(6) 0.5000 0.055(3) Uani 1 2 d S . .
C31 C 0.3047(7) 0.0076(6) 0.5000 0.061(3) Uani 1 2 d S . .
H31A H 0.3409 0.0204 0.4593 0.092 Uiso 0.50 1 calc PR . .
H31B H 0.2640 -0.0412 0.4907 0.092 Uiso 0.50 1 calc PR . .
H31C H 0.3267 0.0090 0.5499 0.092 Uiso 0.50 1 calc PR . .
C32 C 0.3358(6) 0.9587(6) 1.0000 0.062(3) Uani 1 2 d S . .
H32A H 0.3767 0.9634 1.0302 0.093 Uiso 0.50 1 calc PR . .
H32B H 0.3180 0.9890 1.0227 0.093 Uiso 0.50 1 calc PR . .
H32C H 0.3515 0.9744 0.9470 0.093 Uiso 0.50 1 calc PR . .
F1 F 0.6118(3) 0.1602(3) 0.5000 0.0586(18) Uani 1 2 d S . .
F2 F 0.6631(3) 0.1088(2) 0.4387(3) 0.0870(16) Uani 1 1 d . . .
F7 F 0.5363(3) 0.9421(3) 0.4391(2) 0.100(2) Uani 1 1 d . . .
F8 F 0.5284(4) 0.8514(5) 0.5000 0.103(3) Uani 1 2 d S . .
F5 F 0.5743(4) 0.8528(4) 0.0000 0.099(3) Uani 1 2 d S . .
F6 F 0.6219(3) 0.9521(3) 0.0612(3) 0.0911(17) Uani 1 1 d . . .
F9 F -0.0348(4) 0.8298(4) 0.0000 0.077(2) Uani 1 2 d S . .
F10 F 0.0292(4) 0.7945(3) 0.0621(2) 0.100(2) Uani 1 1 d . . .
F11 F -0.0534(4) 0.7572(4) 0.5000 0.095(3) Uani 1 2 d S . .
F12 F -0.0007(3) 0.7101(3) 0.4392(3) 0.100(2) Uani 1 1 d . . .
La1 La 0.0000 0.0000 0.27325(3) 0.01766(10) Uani 1 3 d S . .
La2 La 0.3333 -0.3333 0.23589(4) 0.01794(15) Uani 1 3 d S . .
La3 La 0.6667 0.3333 0.23002(4) 0.02100(18) Uani 1 3 d S . .
N1 N 0.1319(3) -0.1218(3) 0.2461(2) 0.0249(11) Uani 1 1 d . . .
N2 N 0.4526(3) -0.0804(2) 0.2644(2) 0.0237(10) Uani 1 1 d . . .
N3 N 0.4132(3) 0.2004(3) 0.2487(2) 0.0253(11) Uani 1 1 d . . .
O1 O 0.0814(2) -0.0523(2) 0.2674(2) 0.0263(9) Uani 1 1 d . . .
O2 O 0.3858(2) -0.1998(2) 0.2419(2) 0.0255(9) Uani 1 1 d . . .
O3 O 0.5332(2) 0.2528(2) 0.2363(2) 0.0287(9) Uani 1 1 d . . .
O4 O -0.06138(19) 0.0342(2) 0.16342(19) 0.0295(9) Uani 1 1 d . . .
O5 O 0.0901(2) 0.0696(2) 0.3794(2) 0.0325(9) Uani 1 1 d . . .
O6 O 0.27342(19) -0.29791(19) 0.3463(2) 0.0278(9) Uani 1 1 d . . .
O7 O 0.2634(2) -0.3123(2) 0.1286(2) 0.0321(9) Uani 1 1 d . . .
O8 O 0.6371(2) 0.2380(2) 0.1255(2) 0.0404(11) Uani 1 1 d . . .
O9 O 0.6081(2) 0.3703(2) 0.3399(2) 0.0350(10) Uani 1 1 d . . .
O10 O 0.7512(2) 0.2679(3) 0.4301(2) 0.0460(12) Uani 1 1 d . . .
O11 O 0.8091(4) 0.2133(5) 0.5000 0.076(3) Uani 1 2 d S . .
O16 O 0.3959(4) 0.9171(4) 0.5000 0.0489(18) Uani 1 2 d S . .
O17 O 0.3905(2) 0.8157(2) 0.4297(2) 0.0356(10) Uani 1 1 d . . .
O14 O 0.4634(3) 0.8781(3) 0.0694(3) 0.0566(14) Uani 1 1 d . . .
O15 O 0.5194(4) 0.9920(3) 0.0000 0.0456(16) Uani 1 2 d S . .
O18 O 0.0939(2) 0.9501(2) 0.0702(2) 0.0468(12) Uani 1 1 d . . .
O19 O 0.1682(5) 0.9138(6) 0.0000 0.084(3) Uani 1 2 d S . .
O12 O 0.7511(5) 0.5154(4) 0.0701(3) 0.116(3) Uani 1 1 d . . .
O13 O 0.7272(5) 0.5940(5) 0.0000 0.088(3) Uani 1 2 d S . .
O20 O 0.0809(3) 0.8690(3) 0.4308(3) 0.0549(14) Uani 1 1 d . . .
O21 O 0.1418(4) 0.8161(4) 0.5000 0.0515(18) Uani 1 2 d S . .
O22 O 0.2793(3) 0.0584(3) 0.5000 0.0408(15) Uani 1 2 d S . .
O23 O 0.2803(4) 0.8864(4) 1.0000 0.0411(16) Uani 1 2 d S . .
O24 O 0.1366(3) 0.0202(3) 0.5000 0.0306(13) Uani 1 2 d S . .
O25 O 0.3124(3) 0.7771(3) 0.0000 0.0304(13) Uani 1 2 d S . .
O26 O 0.5550(5) 0.1422(4) 0.0000 0.073(2) Uani 1 2 d S . .
S1 S 0.75494(12) 0.23429(13) 0.5000 0.0338(5) Uani 1 2 d S . .
S4 S 0.41087(12) 0.85825(12) 0.5000 0.0274(5) Uani 1 2 d S . .
S3 S 0.49871(12) 0.91734(12) 0.0000 0.0336(5) Uani 1 2 d S . .
S5 S 0.10462(14) 0.92163(15) 0.0000 0.0370(6) Uani 1 2 d S . .
S2 S 0.7667(2) 0.55345(16) 0.0000 0.0676(10) Uani 1 2 d S . .
S6 S 0.08594(13) 0.83455(13) 0.5000 0.0337(5) Uani 1 2 d S . .
C26 C 0.8542(8) 0.6207(14) 0.0000 0.141(9) Uani 1 2 d S . .
F3 F 0.8819(3) 0.6583(4) 0.0606(3) 0.118(2) Uani 1 1 d . A .
F4 F 0.8884(8) 0.5725(9) 0.0000 0.152(7) Uani 0.754(13) 2 d SP A 1
F4B F 0.8317(12) 0.6995(12) 0.0000 0.064(9) Uani 0.246(13) 2 d SP A 2
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'
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'
F F 0.0171 0.0103 '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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 120.9(5) . . ?
O1 C1 C22 120.0(5) . . ?
N1 C1 C22 119.0(5) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 120.6(5) . . ?
C4 C3 N1 120.0(5) . . ?
C8 C3 N1 119.4(5) . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 118.6(5) . . ?
C7 C6 C9 118.9(5) . . ?
C5 C6 C9 122.3(5) . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 119.2(5) . . ?
C3 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
O2 C9 N2 121.1(5) . . ?
O2 C9 C6 120.4(5) . . ?
N2 C9 C6 118.5(5) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 119.6(5) . . ?
C16 C11 N2 120.4(5) . . ?
C12 C11 N2 120.1(4) . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 C17 119.4(4) . . ?
C13 C14 C17 120.3(5) . . ?
C14 C15 C16 119.1(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 121.4(5) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
O3 C17 N3 121.2(5) . . ?
O3 C17 C14 119.9(5) . . ?
N3 C17 C14 118.8(5) . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 119.9(5) . . ?
C20 C19 N3 119.7(5) . . ?
C24 C19 N3 120.3(5) . . ?
C19 C20 C21 119.2(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 C1 118.9(5) . . ?
C23 C22 C1 121.6(5) . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 120.7(5) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
F2 C25 F2 108.4(8) . 4_556 ?
F2 C25 F1 109.7(8) . . ?
F2 C25 F1 109.7(8) 4_556 . ?
F2 C25 S1 109.7(7) . . ?
F2 C25 S1 109.7(7) 4_556 . ?
F1 C25 S1 109.5(6) . . ?
F7 C28 F7 106.3(10) 4_556 . ?
F7 C28 F8 107.4(7) 4_556 . ?
F7 C28 F8 107.4(7) . . ?
F7 C28 S4 111.9(6) 4_556 . ?
F7 C28 S4 111.9(6) . . ?
F8 C28 S4 111.5(9) . . ?
F6 C27 F6 108.0(9) . 4 ?
F6 C27 F5 107.1(6) . . ?
F6 C27 F5 107.1(6) 4 . ?
F6 C27 S3 111.2(6) . . ?
F6 C27 S3 111.2(6) 4 . ?
F5 C27 S3 112.0(7) . . ?
F10 C29 F10 111.3(9) 4 . ?
F10 C29 F9 106.4(9) 4 . ?
F10 C29 F9 106.4(9) . . ?
F10 C29 S5 111.5(8) 4 . ?
F10 C29 S5 111.5(8) . . ?
F9 C29 S5 109.5(7) . . ?
F12 C30 F12 107.0(10) . 4_556 ?
F12 C30 F11 107.7(7) . . ?
F12 C30 F11 107.7(7) 4_556 . ?
F12 C30 S6 111.5(6) . . ?
F12 C30 S6 111.5(6) 4_556 . ?
F11 C30 S6 111.2(8) . . ?
O22 C31 H31A 109.5 . . ?
O22 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O22 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O23 C32 H32A 109.5 . . ?
O23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 La1 O1 119.834(12) 2 3 ?
O1 La1 O1 119.834(12) 2 . ?
O1 La1 O1 119.834(12) 3 . ?
O1 La1 O5 65.52(12) 2 . ?
O1 La1 O5 134.81(12) 3 . ?
O1 La1 O5 78.40(12) . . ?
O1 La1 O5 134.81(12) 2 3 ?
O1 La1 O5 78.40(12) 3 3 ?
O1 La1 O5 65.52(12) . 3 ?
O5 La1 O5 72.98(13) . 3 ?
O1 La1 O5 78.40(12) 2 2 ?
O1 La1 O5 65.52(12) 3 2 ?
O1 La1 O5 134.81(12) . 2 ?
O5 La1 O5 72.98(13) . 2 ?
O5 La1 O5 72.98(13) 3 2 ?
O1 La1 O4 130.72(12) 2 2 ?
O1 La1 O4 69.60(11) 3 2 ?
O1 La1 O4 66.83(12) . 2 ?
O5 La1 O4 145.15(12) . 2 ?
O5 La1 O4 93.80(12) 3 2 ?
O5 La1 O4 134.85(12) 2 2 ?
O1 La1 O4 69.60(11) 2 . ?
O1 La1 O4 66.83(12) 3 . ?
O1 La1 O4 130.72(12) . . ?
O5 La1 O4 134.85(12) . . ?
O5 La1 O4 145.15(12) 3 . ?
O5 La1 O4 93.80(12) 2 . ?
O4 La1 O4 72.57(13) 2 . ?
O1 La1 O4 66.83(12) 2 3 ?
O1 La1 O4 130.72(12) 3 3 ?
O1 La1 O4 69.60(11) . 3 ?
O5 La1 O4 93.80(12) . 3 ?
O5 La1 O4 134.85(12) 3 3 ?
O5 La1 O4 145.15(12) 2 3 ?
O4 La1 O4 72.57(13) 2 3 ?
O4 La1 O4 72.57(13) . 3 ?
O2 La2 O2 119.823(12) . 2_545 ?
O2 La2 O2 119.823(12) . 3_655 ?
O2 La2 O2 119.823(12) 2_545 3_655 ?
O2 La2 O7 78.40(12) . . ?
O2 La2 O7 65.70(12) 2_545 . ?
O2 La2 O7 134.82(12) 3_655 . ?
O2 La2 O7 65.70(12) . 3_655 ?
O2 La2 O7 134.82(12) 2_545 3_655 ?
O2 La2 O7 78.40(12) 3_655 3_655 ?
O7 La2 O7 72.84(13) . 3_655 ?
O2 La2 O7 134.82(12) . 2_545 ?
O2 La2 O7 78.40(12) 2_545 2_545 ?
O2 La2 O7 65.70(12) 3_655 2_545 ?
O7 La2 O7 72.84(13) . 2_545 ?
O7 La2 O7 72.84(13) 3_655 2_545 ?
O2 La2 O6 69.14(12) . . ?
O2 La2 O6 67.37(11) 2_545 . ?
O2 La2 O6 130.38(11) 3_655 . ?
O7 La2 O6 94.22(12) . . ?
O7 La2 O6 134.62(12) 3_655 . ?
O7 La2 O6 145.70(12) 2_545 . ?
O2 La2 O6 67.37(11) . 3_655 ?
O2 La2 O6 130.38(11) 2_545 3_655 ?
O2 La2 O6 69.14(12) 3_655 3_655 ?
O7 La2 O6 145.70(12) . 3_655 ?
O7 La2 O6 94.22(12) 3_655 3_655 ?
O7 La2 O6 134.62(12) 2_545 3_655 ?
O6 La2 O6 72.12(13) . 3_655 ?
O2 La2 O6 130.38(11) . 2_545 ?
O2 La2 O6 69.14(12) 2_545 2_545 ?
O2 La2 O6 67.37(11) 3_655 2_545 ?
O7 La2 O6 134.62(12) . 2_545 ?
O7 La2 O6 145.70(12) 3_655 2_545 ?
O7 La2 O6 94.22(12) 2_545 2_545 ?
O6 La2 O6 72.12(13) . 2_545 ?
O6 La2 O6 72.12(13) 3_655 2_545 ?
O3 La3 O3 119.811(13) 2_655 . ?
O3 La3 O3 119.811(13) 2_655 3_665 ?
O3 La3 O3 119.811(13) . 3_665 ?
O3 La3 O8 67.77(13) 2_655 . ?
O3 La3 O8 74.95(13) . . ?
O3 La3 O8 136.98(13) 3_665 . ?
O3 La3 O8 74.95(13) 2_655 2_655 ?
O3 La3 O8 136.98(13) . 2_655 ?
O3 La3 O8 67.77(13) 3_665 2_655 ?
O8 La3 O8 75.15(15) . 2_655 ?
O3 La3 O8 136.98(13) 2_655 3_665 ?
O3 La3 O8 67.77(13) . 3_665 ?
O3 La3 O8 74.95(13) 3_665 3_665 ?
O8 La3 O8 75.15(15) . 3_665 ?
O8 La3 O8 75.15(15) 2_655 3_665 ?
O3 La3 O9 68.55(12) 2_655 3_665 ?
O3 La3 O9 130.44(12) . 3_665 ?
O3 La3 O9 67.74(12) 3_665 3_665 ?
O8 La3 O9 136.30(12) . 3_665 ?
O8 La3 O9 92.40(13) 2_655 3_665 ?
O8 La3 O9 142.62(13) 3_665 3_665 ?
O3 La3 O9 67.74(12) 2_655 2_655 ?
O3 La3 O9 68.55(12) . 2_655 ?
O3 La3 O9 130.44(12) 3_665 2_655 ?
O8 La3 O9 92.40(13) . 2_655 ?
O8 La3 O9 142.62(13) 2_655 2_655 ?
O8 La3 O9 136.30(12) 3_665 2_655 ?
O9 La3 O9 72.32(14) 3_665 2_655 ?
O3 La3 O9 130.44(12) 2_655 . ?
O3 La3 O9 67.74(12) . . ?
O3 La3 O9 68.55(12) 3_665 . ?
O8 La3 O9 142.62(13) . . ?
O8 La3 O9 136.30(12) 2_655 . ?
O8 La3 O9 92.40(13) 3_665 . ?
O9 La3 O9 72.32(14) 3_665 . ?
O9 La3 O9 72.32(14) 2_655 . ?
C1 N1 C3 121.1(5) . . ?
C1 N1 C2 120.8(5) . . ?
C3 N1 C2 116.9(5) . . ?
C9 N2 C11 121.4(5) . . ?
C9 N2 C10 119.1(5) . . ?
C11 N2 C10 117.4(5) . . ?
C17 N3 C19 121.0(5) . . ?
C17 N3 C18 120.3(5) . . ?
C19 N3 C18 118.5(5) . . ?
C1 O1 La1 160.0(4) . . ?
C9 O2 La2 158.9(4) . . ?
C17 O3 La3 160.2(4) . . ?
O11 S1 O10 114.3(3) . 4_556 ?
O11 S1 O10 114.3(3) . . ?
O10 S1 O10 116.1(4) 4_556 . ?
O11 S1 C25 104.5(6) . . ?
O10 S1 C25 102.7(3) 4_556 . ?
O10 S1 C25 102.7(3) . . ?
O16 S4 O17 114.6(2) . . ?
O16 S4 O17 114.6(2) . 4_556 ?
O17 S4 O17 114.5(4) . 4_556 ?
O16 S4 C28 105.3(6) . . ?
O17 S4 C28 102.9(3) . . ?
O17 S4 C28 102.9(3) 4_556 . ?
O15 S3 O14 115.3(3) . 4 ?
O15 S3 O14 115.3(3) . . ?
O14 S3 O14 113.0(5) 4 . ?
O15 S3 C27 103.6(5) . . ?
O14 S3 C27 103.8(3) 4 . ?
O14 S3 C27 103.8(3) . . ?
O18 S5 O18 117.1(4) . 4 ?
O18 S5 O19 114.0(3) . . ?
O18 S5 O19 114.0(3) 4 . ?
O18 S5 C29 102.6(3) . . ?
O18 S5 C29 102.6(3) 4 . ?
O19 S5 C29 104.2(6) . . ?
O12 S2 O12 119.9(6) 4 . ?
O12 S2 O13 107.2(4) 4 . ?
O12 S2 O13 107.2(4) . . ?
O12 S2 C26 109.3(5) 4 . ?
O12 S2 C26 109.3(5) . . ?
O13 S2 C26 102.4(10) . . ?
O21 S6 O20 115.2(3) . . ?
O21 S6 O20 115.2(3) . 4_556 ?
O20 S6 O20 113.2(5) . 4_556 ?
O21 S6 C30 104.1(5) . . ?
O20 S6 C30 103.6(3) . . ?
O20 S6 C30 103.6(3) 4_556 . ?
F3 C26 F3 111.4(19) . 4 ?
F3 C26 F4 101.3(11) . . ?
F3 C26 F4 101.3(11) 4 . ?
F3 C26 S2 120.0(7) . . ?
F3 C26 S2 120.0(7) 4 . ?
F4 C26 S2 97.1(16) . . ?
F3 C26 F4B 72.3(13) . . ?
F3 C26 F4B 72.3(13) 4 . ?
F4 C26 F4B 167.9(15) . . ?
S2 C26 F4B 95.0(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.246(6) . ?
C1 N1 1.345(7) . ?
C1 C22 1.489(7) . ?
C2 N1 1.467(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.379(7) . ?
C3 C8 1.383(7) . ?
C3 N1 1.442(7) . ?
C4 C5 1.376(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(7) . ?
C6 C9 1.484(8) . ?
C7 C8 1.384(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 O2 1.237(7) . ?
C9 N2 1.338(7) . ?
C10 N2 1.480(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.363(7) . ?
C11 C12 1.395(7) . ?
C11 N2 1.437(7) . ?
C12 C13 1.389(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(7) . ?
C14 C17 1.515(8) . ?
C15 C16 1.385(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O3 1.247(6) . ?
C17 N3 1.314(7) . ?
C18 N3 1.469(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.377(7) . ?
C19 C24 1.386(7) . ?
C19 N3 1.438(7) . ?
C20 C21 1.397(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(7) . ?
C23 C24 1.381(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 F2 1.313(6) . ?
C25 F2 1.313(6) 4_556 ?
C25 F1 1.346(13) . ?
C25 S1 1.870(12) . ?
C28 F7 1.324(8) 4_556 ?
C28 F7 1.324(8) . ?
C28 F8 1.326(14) . ?
C28 S4 1.781(11) . ?
C27 F6 1.316(7) . ?
C27 F6 1.316(7) 4 ?
C27 F5 1.321(12) . ?
C27 S3 1.787(10) . ?
C29 F10 1.308(7) 4 ?
C29 F10 1.308(7) . ?
C29 F9 1.375(15) . ?
C29 S5 1.814(13) . ?
C30 F12 1.314(8) . ?
C30 F12 1.314(8) 4_556 ?
C30 F11 1.315(13) . ?
C30 S6 1.792(12) . ?
C31 O22 1.433(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O23 1.396(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
La1 O1 2.489(4) 2 ?
La1 O1 2.489(4) 3 ?
La1 O1 2.489(4) . ?
La1 O5 2.538(3) . ?
La1 O5 2.538(3) 3 ?
La1 O5 2.538(3) 2 ?
La1 O4 2.616(3) 2 ?
La1 O4 2.616(3) . ?
La1 O4 2.616(3) 3 ?
La2 O2 2.485(4) . ?
La2 O2 2.485(4) 2_545 ?
La2 O2 2.485(4) 3_655 ?
La2 O7 2.562(3) . ?
La2 O7 2.562(3) 3_655 ?
La2 O7 2.562(3) 2_545 ?
La2 O6 2.617(3) . ?
La2 O6 2.617(3) 3_655 ?
La2 O6 2.617(3) 2_545 ?
La3 O3 2.484(4) 2_655 ?
La3 O3 2.484(4) . ?
La3 O3 2.484(4) 3_665 ?
La3 O8 2.558(4) . ?
La3 O8 2.558(4) 2_655 ?
La3 O8 2.558(4) 3_665 ?
La3 O9 2.610(4) 3_665 ?
La3 O9 2.610(4) 2_655 ?
La3 O9 2.610(4) . ?
O10 S1 1.433(4) . ?
O11 S1 1.432(7) . ?
O16 S4 1.440(6) . ?
O17 S4 1.453(4) . ?
O14 S3 1.446(4) . ?
O15 S3 1.423(6) . ?
O18 S5 1.430(4) . ?
O19 S5 1.445(7) . ?
O12 S2 1.409(6) . ?
O13 S2 1.478(10) . ?
O20 S6 1.441(4) . ?
O21 S6 1.429(6) . ?
S1 O10 1.433(4) 4_556 ?
S4 O17 1.453(4) 4_556 ?
S3 O14 1.446(4) 4 ?
S5 O18 1.430(4) 4 ?
S2 O12 1.409(6) 4 ?
S2 C26 1.691(17) . ?
S6 O20 1.441(4) 4_556 ?
C26 F3 1.277(14) . ?
C26 F3 1.277(14) 4 ?
C26 F4 1.53(3) . ?
C26 F4B 1.96(3) . ?
