#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/01/8000125.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_8000125
loop_
_publ_author_name
'Tominaga, Masahide'
'Masu, Hyuma'
'Yamaguchi, Kentaro'
'Azumaya, Isao'
_publ_section_title
;
 Construction and Structural Investigation of Helical Coordination Network
 Formed by the Self-assembly of Triple Helicate with Macrocyclic Framework
 and Lanthanum Cations
;
_journal_issue                   7
_journal_name_full               'Chemistry Letters'
_journal_page_first              718
_journal_paper_doi               10.1246/cl.2006.718
_journal_volume                  35
_journal_year                    2006
_chemical_formula_sum            'C88 H73 Cl3 F9 La N6 O20 S3'
_chemical_formula_weight         2046.96
_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                109.059(4)
_cell_angle_beta                 98.172(5)
_cell_angle_gamma                94.173(4)
_cell_formula_units_Z            2
_cell_length_a                   13.7251(14)
_cell_length_b                   18.1828(16)
_cell_length_c                   20.7849(16)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    90
_cell_measurement_theta_max      18.90
_cell_measurement_theta_min      2.37
_cell_volume                     4813.4(8)
_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      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.740
_diffrn_measured_fraction_theta_max 0.740
_diffrn_measurement_device_type  'Bruker Apex2 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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.1631
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14212
_diffrn_reflns_theta_full        22.93
_diffrn_reflns_theta_max         22.93
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9353
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         9819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          4.762
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1278P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2356
_reflns_number_gt                5353
_reflns_number_total             9819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-718sup1.cif
_cod_data_source_block           a0508061mas
_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_original_cell_volume        4813.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8000125
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
C1 C 0.3310(10) 0.1314(7) 0.3314(8) 0.025(4) Uani 1 1 d .
C2 C 0.2531(10) 0.1760(8) 0.3471(8) 0.038(4) Uani 1 1 d .
H2 H 0.2411 0.1943 0.3933 0.045 Uiso 1 1 calc R
C3 C 0.1929(11) 0.1938(7) 0.2956(9) 0.039(4) Uani 1 1 d .
C4 C 0.2091(10) 0.1634(8) 0.2281(8) 0.031(4) Uani 1 1 d .
H4 H 0.1710 0.1772 0.1929 0.038 Uiso 1 1 calc R
C5 C 0.2817(9) 0.1121(7) 0.2110(7) 0.022(3) Uani 1 1 d .
C6 C 0.3453(10) 0.1001(7) 0.2637(8) 0.030(4) Uani 1 1 d .
H6 H 0.3987 0.0704 0.2534 0.036 Uiso 1 1 calc R
C7 C 0.3892(10) 0.1140(9) 0.3890(7) 0.036(4) Uani 1 1 d .
C8 C 0.5344(12) 0.1381(9) 0.4823(9) 0.057(5) Uani 1 1 d .
H8A H 0.6059 0.1535 0.4847 0.069 Uiso 1 1 calc R
H8B H 0.5234 0.0809 0.4728 0.069 Uiso 1 1 calc R
C9 C 0.5037(13) 0.1814(10) 0.5503(10) 0.075(6) Uani 1 1 d .
H9A H 0.4988 0.2361 0.5540 0.113 Uiso 1 1 calc R
H9B H 0.5532 0.1797 0.5885 0.113 Uiso 1 1 calc R
H9C H 0.4391 0.1563 0.5523 0.113 Uiso 1 1 calc R
C10 C 0.5085(12) 0.2325(9) 0.4192(8) 0.045(4) Uani 1 1 d .
C11 C 0.4640(12) 0.2990(10) 0.4434(7) 0.048(4) Uani 1 1 d .
H11 H 0.4033 0.2958 0.4599 0.058 Uiso 1 1 calc R
C12 C 0.5072(13) 0.3715(8) 0.4438(7) 0.052(5) Uani 1 1 d .
H12 H 0.4733 0.4163 0.4580 0.062 Uiso 1 1 calc R
C13 C 0.5977(13) 0.3789(9) 0.4242(8) 0.047(5) Uani 1 1 d .
C14 C 0.6438(12) 0.3138(9) 0.3990(7) 0.049(4) Uani 1 1 d .
H14 H 0.7050 0.3185 0.3834 0.058 Uiso 1 1 calc R
C15 C 0.6005(13) 0.2394(8) 0.3961(7) 0.051(5) Uani 1 1 d .
H15 H 0.6327 0.1943 0.3789 0.061 Uiso 1 1 calc R
C16 C 0.6431(14) 0.4581(9) 0.4287(7) 0.050(5) Uani 1 1 d .
C17 C 0.7449(12) 0.4801(8) 0.4471(7) 0.046(4) Uani 1 1 d .
H17 H 0.7868 0.4449 0.4581 0.055 Uiso 1 1 calc R
C18 C 0.7863(12) 0.5545(8) 0.4496(7) 0.049(4) Uani 1 1 d .
H18 H 0.8559 0.5689 0.4636 0.058 Uiso 1 1 calc R
C19 C 0.7295(11) 0.6068(9) 0.4326(8) 0.047(4) Uani 1 1 d .
C20 C 0.6274(12) 0.5845(8) 0.4132(8) 0.053(5) Uani 1 1 d .
H20 H 0.5863 0.6189 0.4000 0.063 Uiso 1 1 calc R
C21 C 0.5835(13) 0.5101(9) 0.4128(8) 0.066(5) Uani 1 1 d .
H21 H 0.5135 0.4966 0.4017 0.079 Uiso 1 1 calc R
C22 C 0.7690(11) 0.6852(7) 0.4336(7) 0.034(4) Uani 1 1 d .
C23 C 0.8421(10) 0.7324(8) 0.4884(7) 0.035(4) Uani 1 1 d .
H23 H 0.8696 0.7122 0.5227 0.042 Uiso 1 1 calc R
C24 C 0.8759(10) 0.8096(8) 0.4936(7) 0.036(4) Uani 1 1 d .
H24 H 0.9244 0.8418 0.5317 0.043 Uiso 1 1 calc R
C25 C 0.8373(10) 0.8376(8) 0.4426(7) 0.030(4) Uani 1 1 d .
C26 C 0.7649(11) 0.7894(8) 0.3856(7) 0.039(4) Uani 1 1 d .
H26 H 0.7395 0.8084 0.3499 0.046 Uiso 1 1 calc R
C27 C 0.7316(11) 0.7136(8) 0.3827(7) 0.041(4) Uani 1 1 d .
H27 H 0.6825 0.6814 0.3451 0.049 Uiso 1 1 calc R
C28 C 0.8385(11) 0.9812(8) 0.5033(7) 0.037(4) Uani 1 1 d .
H28A H 0.8882 1.0282 0.5168 0.045 Uiso 1 1 calc R
H28B H 0.8370 0.9651 0.5443 0.045 Uiso 1 1 calc R
C29 C 0.7369(11) 1.0018(8) 0.4804(7) 0.044(4) Uani 1 1 d .
H29A H 0.7365 1.0135 0.4376 0.066 Uiso 1 1 calc R
H29B H 0.7225 1.0478 0.5166 0.066 Uiso 1 1 calc R
H29C H 0.6863 0.9573 0.4724 0.066 Uiso 1 1 calc R
C30 C 0.9135(10) 0.9351(9) 0.4000(8) 0.036(4) Uani 1 1 d .
C31 C 0.1091(10) 0.2376(8) 0.3140(7) 0.031(4) Uani 1 1 d .
C32 C 0.0132(10) 0.3462(8) 0.3132(7) 0.036(4) Uani 1 1 d .
H32A H -0.0399 0.3112 0.3201 0.043 Uiso 1 1 calc R
H32B H -0.0132 0.3619 0.2734 0.043 Uiso 1 1 calc R
C33 C 0.0400(11) 0.4182(9) 0.3767(8) 0.056(5) Uani 1 1 d .
H33A H 0.0659 0.4031 0.4164 0.083 Uiso 1 1 calc R
H33B H -0.0192 0.4442 0.3857 0.083 Uiso 1 1 calc R
H33C H 0.0907 0.4541 0.3696 0.083 Uiso 1 1 calc R
C34 C 0.1772(9) 0.3417(7) 0.2757(7) 0.031(4) Uani 1 1 d .
C35 C 0.1556(9) 0.3617(7) 0.2161(7) 0.030(4) Uani 1 1 d .
H35 H 0.0921 0.3450 0.1875 0.036 Uiso 1 1 calc R
C36 C 0.2286(10) 0.4067(7) 0.1991(7) 0.031(4) Uani 1 1 d .
H36 H 0.2139 0.4224 0.1598 0.038 Uiso 1 1 calc R
C37 C 0.3235(11) 0.4284(7) 0.2401(8) 0.036(4) Uani 1 1 d .
C38 C 0.3419(11) 0.4045(8) 0.2950(8) 0.044(4) Uani 1 1 d .
H38 H 0.4073 0.4169 0.3211 0.053 Uiso 1 1 calc R
C39 C 0.2716(10) 0.3631(7) 0.3158(7) 0.038(4) Uani 1 1 d .
H39 H 0.2873 0.3497 0.3562 0.045 Uiso 1 1 calc R
C40 C 0.4025(10) 0.4785(7) 0.2244(7) 0.036(4) Uani 1 1 d .
C41 C 0.3756(10) 0.5334(7) 0.1926(7) 0.032(4) Uani 1 1 d .
H41 H 0.3074 0.5360 0.1784 0.038 Uiso 1 1 calc R
C42 C 0.4469(11) 0.5834(7) 0.1819(7) 0.036(4) Uani 1 1 d .
H42 H 0.4271 0.6192 0.1595 0.043 Uiso 1 1 calc R
C43 C 0.5486(10) 0.5824(8) 0.2037(7) 0.036(4) Uani 1 1 d .
C44 C 0.5726(10) 0.5255(8) 0.2330(7) 0.040(4) Uani 1 1 d .
H44 H 0.6404 0.5213 0.2467 0.048 Uiso 1 1 calc R
C45 C 0.5003(10) 0.4756(8) 0.2426(7) 0.035(4) Uani 1 1 d .
H45 H 0.5198 0.4377 0.2626 0.043 Uiso 1 1 calc R
C46 C 0.6254(9) 0.6317(7) 0.1891(7) 0.029(4) Uani 1 1 d .
C47 C 0.6063(10) 0.7033(7) 0.1791(7) 0.034(4) Uani 1 1 d .
H47 H 0.5440 0.7216 0.1854 0.040 Uiso 1 1 calc R
C48 C 0.6750(11) 0.7456(8) 0.1610(7) 0.042(4) Uani 1 1 d .
H48 H 0.6606 0.7942 0.1567 0.050 Uiso 1 1 calc R
C49 C 0.7674(11) 0.7211(7) 0.1483(7) 0.034(4) Uani 1 1 d .
C50 C 0.7878(10) 0.6505(7) 0.1588(7) 0.036(4) Uani 1 1 d .
H50 H 0.8494 0.6315 0.1514 0.044 Uiso 1 1 calc R
C51 C 0.7187(11) 0.6096(9) 0.1797(8) 0.051(5) Uani 1 1 d .
H51 H 0.7353 0.5634 0.1883 0.061 Uiso 1 1 calc R
C52 C 0.8061(10) 0.7589(7) 0.0487(7) 0.033(4) Uani 1 1 d .
H52A H 0.7334 0.7593 0.0390 0.039 Uiso 1 1 calc R
H52B H 0.8387 0.8064 0.0433 0.039 Uiso 1 1 calc R
C53 C 0.8329(12) 0.6893(9) -0.0009(7) 0.052(5) Uani 1 1 d .
H53A H 0.9052 0.6905 0.0067 0.078 Uiso 1 1 calc R
H53B H 0.8094 0.6883 -0.0479 0.078 Uiso 1 1 calc R
H53C H 0.8022 0.6422 0.0053 0.078 Uiso 1 1 calc R
C54 C 0.9320(10) 0.7906(7) 0.1580(8) 0.028(4) Uani 1 1 d .
C55 C 0.2744(9) 0.0685(8) 0.1368(8) 0.026(4) Uani 1 1 d .
C56 C 0.2827(11) 0.0618(8) 0.0190(8) 0.046(4) Uani 1 1 d .
H56A H 0.2770 0.1027 -0.0026 0.055 Uiso 1 1 calc R
H56B H 0.2170 0.0299 0.0078 0.055 Uiso 1 1 calc R
C57 C 0.3574(11) 0.0093(9) -0.0121(8) 0.050(4) Uani 1 1 d .
H57A H 0.4247 0.0367 0.0072 0.076 Uiso 1 1 calc R
H57B H 0.3452 -0.0036 -0.0624 0.076 Uiso 1 1 calc R
H57C H 0.3504 -0.0391 -0.0011 0.076 Uiso 1 1 calc R
C58 C 0.3919(10) 0.1635(7) 0.1192(7) 0.030(4) Uani 1 1 d .
C59 C 0.4781(11) 0.1483(8) 0.1510(8) 0.043(4) Uani 1 1 d .
H59 H 0.4810 0.0998 0.1588 0.052 Uiso 1 1 calc R
C60 C 0.5639(10) 0.2053(8) 0.1726(7) 0.037(4) Uani 1 1 d .
H60 H 0.6230 0.1971 0.1976 0.044 Uiso 1 1 calc R
C61 C 0.5590(10) 0.2726(7) 0.1562(7) 0.030(4) Uani 1 1 d .
C62 C 0.4701(11) 0.2857(8) 0.1229(7) 0.041(4) Uani 1 1 d .
H62 H 0.4675 0.3325 0.1122 0.049 Uiso 1 1 calc R
C63 C 0.3846(10) 0.2318(8) 0.1049(7) 0.040(4) Uani 1 1 d .
H63 H 0.3235 0.2418 0.0836 0.048 Uiso 1 1 calc R
C64 C 0.6516(10) 0.3315(7) 0.1766(8) 0.029(4) Uani 1 1 d .
C65 C 0.6982(11) 0.3583(8) 0.2433(7) 0.037(4) Uani 1 1 d .
H65 H 0.6721 0.3392 0.2757 0.045 Uiso 1 1 calc R
C66 C 0.7846(10) 0.4138(8) 0.2663(8) 0.039(4) Uani 1 1 d .
H66 H 0.8168 0.4317 0.3133 0.047 Uiso 1 1 calc R
C67 C 0.8221(10) 0.4424(7) 0.2165(7) 0.025(3) Uani 1 1 d .
C68 C 0.7733(11) 0.4145(7) 0.1509(7) 0.038(4) Uani 1 1 d .
H68 H 0.7994 0.4328 0.1181 0.045 Uiso 1 1 calc R
C69 C 0.6868(10) 0.3603(7) 0.1269(7) 0.033(4) Uani 1 1 d .
H69 H 0.6536 0.3438 0.0803 0.040 Uiso 1 1 calc R
C70 C 0.9085(9) 0.5033(8) 0.2429(7) 0.025(3) Uani 1 1 d .
C71 C 0.9205(10) 0.5624(8) 0.3083(8) 0.033(4) Uani 1 1 d .
H71 H 0.8696 0.5641 0.3351 0.040 Uiso 1 1 calc R
C72 C 1.0028(9) 0.6174(8) 0.3347(7) 0.028(3) Uani 1 1 d .
H72 H 1.0088 0.6566 0.3789 0.034 Uiso 1 1 calc R
C73 C 1.0780(10) 0.6147(7) 0.2950(7) 0.025(3) Uani 1 1 d .
C74 C 1.0683(9) 0.5605(8) 0.2308(8) 0.028(4) Uani 1 1 d .
H74 H 1.1186 0.5603 0.2037 0.034 Uiso 1 1 calc R
C75 C 0.9832(11) 0.5047(7) 0.2046(7) 0.033(4) Uani 1 1 d .
H75 H 0.9766 0.4669 0.1596 0.040 Uiso 1 1 calc R
C76 C 1.2621(10) 0.6416(8) 0.3366(7) 0.035(4) Uani 1 1 d .
H76A H 1.2639 0.5914 0.2994 0.042 Uiso 1 1 calc R
H76B H 1.3173 0.6796 0.3362 0.042 Uiso 1 1 calc R
C77 C 1.2768(11) 0.6292(9) 0.4043(8) 0.062(5) Uani 1 1 d .
H77A H 1.2812 0.6796 0.4416 0.093 Uiso 1 1 calc R
H77B H 1.3382 0.6059 0.4101 0.093 Uiso 1 1 calc R
H77C H 1.2206 0.5937 0.4059 0.093 Uiso 1 1 calc R
C78 C 1.1638(12) 0.7497(8) 0.3444(7) 0.036(4) Uani 1 1 d .
C79 C 0.9485(10) 0.8715(7) 0.3481(8) 0.029(4) Uani 1 1 d .
C80 C 0.9166(10) 0.8517(8) 0.2776(9) 0.033(4) Uani 1 1 d .
H80 H 0.8631 0.8758 0.2624 0.040 Uiso 1 1 calc R
C81 C 0.9583(10) 0.7988(7) 0.2282(7) 0.020(3) Uani 1 1 d .
C82 C 1.0378(10) 0.7635(8) 0.2496(7) 0.033(4) Uani 1 1 d .
H82 H 1.0683 0.7282 0.2160 0.040 Uiso 1 1 calc R
C83 C 1.0724(11) 0.7797(7) 0.3190(8) 0.032(4) Uani 1 1 d .
C84 C 1.0294(11) 0.8333(8) 0.3677(7) 0.035(4) Uani 1 1 d .
H84 H 1.0544 0.8450 0.4155 0.042 Uiso 1 1 calc R
C85 C 1.1201(17) 0.5906(10) 0.0483(11) 0.073(6) Uani 1 1 d .
C86 C 1.1064(12) 0.8140(10) -0.1290(8) 0.051(4) Uani 1 1 d .
C87 C 0.3910(15) 0.0420(13) 0.7190(11) 0.077(6) Uani 1 1 d .
C88 C 0.8794(15) 0.2350(18) 0.4364(16) 0.155(14) Uani 1 1 d .
H88 H 0.9453 0.2151 0.4347 0.185 Uiso 1 1 calc R
Cl1 Cl 0.9081(6) 0.3258(5) 0.4608(5) 0.175(3) Uani 1 1 d .
Cl2 Cl 0.8286(8) 0.1874(6) 0.4715(6) 0.219(5) Uani 1 1 d .
Cl3 Cl 0.8075(8) 0.1860(6) 0.3341(6) 0.220(4) Uani 1 1 d .
F9 F 0.2957(10) 0.0454(9) 0.6928(6) 0.132(6) Uani 1 1 d .
F7 F 0.4311(10) 0.0007(7) 0.6677(6) 0.111(4) Uani 1 1 d .
F8 F 0.4391(10) 0.1195(8) 0.7335(6) 0.114(4) Uani 1 1 d .
F5 F 1.2013(7) 0.8418(6) -0.1099(5) 0.073(3) Uani 1 1 d .
F4 F 1.1002(7) 0.7346(5) -0.1523(4) 0.067(3) Uani 1 1 d .
F6 F 1.0724(7) 0.8308(5) -0.1863(4) 0.064(3) Uani 1 1 d .
F1 F 1.1010(11) 0.5876(8) -0.0124(6) 0.122(5) Uani 1 1 d .
F3 F 1.1509(9) 0.5244(6) 0.0532(6) 0.110(4) Uani 1 1 d .
F2 F 1.0366(7) 0.5998(5) 0.0776(5) 0.064(3) Uani 1 1 d .
La1 La 1.14704(6) 0.87791(5) 0.11534(5) 0.0327(3) Uani 1 1 d .
N1 N 0.4748(9) 0.1579(7) 0.4260(6) 0.047(3) Uani 1 1 d .
N3 N 0.0968(8) 0.3035(6) 0.2972(6) 0.040(3) Uani 1 1 d .
N5 N 0.3088(8) 0.1003(6) 0.0949(6) 0.025(3) Uani 1 1 d .
N4 N 0.8362(8) 0.7614(6) 0.1215(5) 0.028(3) Uani 1 1 d .
N2 N 0.8682(9) 0.9179(6) 0.4485(6) 0.033(3) Uani 1 1 d .
N6 N 1.1660(7) 0.6715(6) 0.3224(5) 0.028(3) Uani 1 1 d .
O1 O 0.3620(7) 0.0564(6) 0.4054(5) 0.054(3) Uani 1 1 d .
O2 O 0.9266(7) 1.0043(5) 0.4007(5) 0.041(3) Uani 1 1 d .
O3 O 0.0482(7) 0.2135(5) 0.3443(4) 0.035(2) Uani 1 1 d .
O4 O 0.9934(7) 0.8081(5) 0.1233(5) 0.036(2) Uani 1 1 d .
O5 O 0.2237(6) 0.0023(5) 0.1121(4) 0.031(2) Uani 1 1 d .
O6 O 1.2376(7) 0.7963(5) 0.3783(5) 0.039(3) Uani 1 1 d .
O7 O 1.1685(7) 0.7408(5) 0.1013(6) 0.067(3) Uani 1 1 d .
O8 O 1.2269(7) 0.6643(6) 0.1715(6) 0.058(3) Uani 1 1 d .
O9 O 1.3010(9) 0.6640(8) 0.0728(7) 0.097(5) Uani 1 1 d .
O10 O 1.0788(7) 0.8208(5) -0.0105(5) 0.046(3) Uani 1 1 d .
O11 O 0.9325(7) 0.8101(6) -0.0948(5) 0.051(3) Uani 1 1 d .
O12 O 1.0491(7) 0.9317(5) -0.0468(5) 0.053(3) Uani 1 1 d .
O13 O 1.0062(6) 0.9570(5) 0.1033(5) 0.043(3) Uani 1 1 d .
O14 O 1.1261(7) 0.9503(5) 0.2376(5) 0.038(2) Uani 1 1 d .
O16 O 1.3079(8) 0.8891(6) 0.1981(5) 0.068(3) Uani 1 1 d .
O17 O 0.5124(7) 0.0310(6) 0.8189(6) 0.065(3) Uani 1 1 d .
O18 O 0.3632(9) -0.0626(6) 0.7659(8) 0.108(5) Uani 1 1 d .
O19 O 0.3503(8) 0.0697(6) 0.8381(5) 0.054(3) Uani 1 1 d .
S2 S 1.0319(3) 0.8478(2) -0.0642(2) 0.0393(11) Uani 1 1 d .
S1 S 1.2167(3) 0.6727(2) 0.1049(3) 0.0577(13) Uani 1 1 d .
S3 S 0.4065(3) 0.0202(3) 0.7935(3) 0.0584(13) Uani 1 1 d .
O20 O 0.2520(9) 0.9224(8) 0.3293(7) 0.095(4) Uani 1 1 d .
O15 O 1.3246(13) 0.8393(7) 0.0503(6) 0.148(7) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
C6 C1 C2 120.3(12) . .
C6 C1 C7 122.8(13) . .
C2 C1 C7 116.6(14) . .
C3 C2 C1 120.5(14) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.7 . .
C2 C3 C4 118.6(13) . .
C2 C3 C31 118.5(15) . .
C4 C3 C31 122.6(13) . .
C3 C4 C5 120.8(13) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 C4 119.1(13) . .
C6 C5 C55 125.2(12) . .
C4 C5 C55 115.2(12) . .
C5 C6 C1 120.1(13) . .
C5 C6 H6 119.9 . .
C1 C6 H6 120.0 . .
O1 C7 N1 116.2(12) . .
O1 C7 C1 121.3(12) . .
N1 C7 C1 122.5(13) . .
N1 C8 C9 109.2(14) . .
N1 C8 H8A 109.8 . .
C9 C8 H8A 109.8 . .
N1 C8 H8B 109.8 . .
C9 C8 H8B 109.9 . .
H8A C8 H8B 108.3 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.4 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 118.4(14) . .
C11 C10 N1 123.1(16) . .
C15 C10 N1 117.8(15) . .
C10 C11 C12 120.7(16) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.7 . .
C13 C12 C11 121.1(16) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.5 . .
C14 C13 C12 119.9(14) . .
C14 C13 C16 120.9(16) . .
C12 C13 C16 119.2(16) . .
C13 C14 C15 120.1(16) . .
C13 C14 H14 120.0 . .
C15 C14 H14 119.9 . .
C14 C15 C10 119.7(15) . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.2 . .
C21 C16 C17 118.9(15) . .
C21 C16 C13 119.8(16) . .
C17 C16 C13 121.2(15) . .
C16 C17 C18 120.2(15) . .
C16 C17 H17 120.0 . .
C18 C17 H17 119.9 . .
C19 C18 C17 122.4(15) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C18 C19 C20 117.6(14) . .
C18 C19 C22 124.7(14) . .
C20 C19 C22 117.8(14) . .
C19 C20 C21 120.8(14) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C16 C21 C20 120.0(15) . .
C16 C21 H21 120.0 . .
C20 C21 H21 119.9 . .
C27 C22 C23 119.3(12) . .
C27 C22 C19 120.7(13) . .
C23 C22 C19 119.9(12) . .
C24 C23 C22 121.3(12) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C25 C24 C23 118.8(13) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.5 . .
C24 C25 C26 120.6(13) . .
C24 C25 N2 119.6(12) . .
C26 C25 N2 119.7(11) . .
C27 C26 C25 119.1(13) . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.5 . .
C22 C27 C26 120.9(13) . .
C22 C27 H27 119.5 . .
C26 C27 H27 119.6 . .
N2 C28 C29 111.8(11) . .
N2 C28 H28A 109.2 . .
C29 C28 H28A 109.3 . .
N2 C28 H28B 109.2 . .
C29 C28 H28B 109.3 . .
H28A C28 H28B 107.9 . .
C28 C29 H29A 109.6 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O2 C30 N2 120.5(13) . .
O2 C30 C79 120.7(14) . .
N2 C30 C79 118.8(13) . .
O3 C31 N3 120.1(12) . .
O3 C31 C3 119.4(12) . .
N3 C31 C3 120.4(13) . .
N3 C32 C33 112.8(11) . .
N3 C32 H32A 109.0 . .
C33 C32 H32A 109.1 . .
N3 C32 H32B 109.0 . .
C33 C32 H32B 108.9 . .
H32A C32 H32B 107.8 . .
C32 C33 H33A 109.4 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C39 120.1(12) . .
C35 C34 N3 118.5(12) . .
C39 C34 N3 121.2(12) . .
C34 C35 C36 119.4(12) . .
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 . .
C35 C36 C37 119.9(12) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.0 . .
C38 C37 C36 118.4(13) . .
C38 C37 C40 120.4(13) . .
C36 C37 C40 121.2(12) . .
C37 C38 C39 124.0(13) . .
C37 C38 H38 118.0 . .
C39 C38 H38 118.0 . .
C38 C39 C34 118.1(13) . .
C38 C39 H39 121.0 . .
C34 C39 H39 121.0 . .
C45 C40 C41 117.7(13) . .
C45 C40 C37 122.3(12) . .
C41 C40 C37 120.0(12) . .
C42 C41 C40 120.8(12) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C41 C42 C43 121.2(11) . .
C41 C42 H42 119.4 . .
C43 C42 H42 119.4 . .
C44 C43 C42 116.3(12) . .
C44 C43 C46 121.4(12) . .
C42 C43 C46 121.9(11) . .
C45 C44 C43 121.5(12) . .
C45 C44 H44 119.3 . .
C43 C44 H44 119.2 . .
C40 C45 C44 122.3(12) . .
C40 C45 H45 118.8 . .
C44 C45 H45 118.8 . .
C51 C46 C47 115.9(12) . .
C51 C46 C43 122.7(11) . .
C47 C46 C43 121.2(12) . .
C48 C47 C46 120.9(13) . .
C48 C47 H47 119.6 . .
C46 C47 H47 119.5 . .
C47 C48 C49 122.9(12) . .
C47 C48 H48 118.5 . .
C49 C48 H48 118.6 . .
C50 C49 C48 116.7(13) . .
C50 C49 N4 120.2(13) . .
C48 C49 N4 123.0(11) . .
C51 C50 C49 119.7(13) . .
C51 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
C50 C51 C46 123.7(12) . .
C50 C51 H51 118.2 . .
C46 C51 H51 118.1 . .
C53 C52 N4 111.6(11) . .
C53 C52 H52A 109.3 . .
N4 C52 H52A 109.2 . .
C53 C52 H52B 109.4 . .
N4 C52 H52B 109.3 . .
H52A C52 H52B 108.0 . .
C52 C53 H53A 109.4 . .
C52 C53 H53B 109.4 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O4 C54 C81 122.9(12) . .
O4 C54 N4 115.3(12) . .
C81 C54 N4 121.8(13) . .
O5 C55 N5 119.2(13) . .
O5 C55 C5 118.1(12) . .
N5 C55 C5 122.2(12) . .
N5 C56 C57 113.8(11) . .
N5 C56 H56A 108.8 . .
C57 C56 H56A 108.8 . .
N5 C56 H56B 108.8 . .
C57 C56 H56B 108.8 . .
H56A C56 H56B 107.7 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.4 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C59 C58 C63 122.4(12) . .
C59 C58 N5 116.7(11) . .
C63 C58 N5 120.7(11) . .
C58 C59 C60 119.9(12) . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.1 . .
C61 C60 C59 118.5(13) . .
C61 C60 H60 120.7 . .
C59 C60 H60 120.8 . .
C60 C61 C62 119.9(12) . .
C60 C61 C64 118.3(12) . .
C62 C61 C64 121.8(11) . .
C61 C62 C63 121.7(12) . .
C61 C62 H62 119.1 . .
C63 C62 H62 119.2 . .
C58 C63 C62 117.5(12) . .
C58 C63 H63 121.3 . .
C62 C63 H63 121.2 . .
C65 C64 C69 120.7(12) . .
C65 C64 C61 118.8(12) . .
C69 C64 C61 120.5(12) . .
C64 C65 C66 121.9(13) . .
C64 C65 H65 119.1 . .
C66 C65 H65 119.0 . .
C65 C66 C67 118.0(13) . .
C65 C66 H66 120.9 . .
C67 C66 H66 121.1 . .
C68 C67 C66 118.0(13) . .
C68 C67 C70 125.4(13) . .
C66 C67 C70 116.5(12) . .
C67 C68 C69 125.2(13) . .
C67 C68 H68 117.4 . .
C69 C68 H68 117.4 . .
C68 C69 C64 116.1(13) . .
C68 C69 H69 121.9 . .
C64 C69 H69 121.9 . .
C75 C70 C71 116.7(13) . .
C75 C70 C67 121.2(13) . .
C71 C70 C67 122.1(12) . .
C72 C71 C70 122.6(13) . .
C72 C71 H71 118.7 . .
C70 C71 H71 118.7 . .
C71 C72 C73 118.6(13) . .
C71 C72 H72 120.7 . .
C73 C72 H72 120.7 . .
C74 C73 C72 121.0(12) . .
C74 C73 N6 119.6(12) . .
C72 C73 N6 119.4(12) . .
C73 C74 C75 119.4(13) . .
C73 C74 H74 120.3 . .
C75 C74 H74 120.3 . .
C70 C75 C74 121.6(13) . .
C70 C75 H75 119.2 . .
C74 C75 H75 119.2 . .
C77 C76 N6 112.2(11) . .
C77 C76 H76A 109.2 . .
N6 C76 H76A 109.2 . .
C77 C76 H76B 109.1 . .
N6 C76 H76B 109.2 . .
H76A C76 H76B 107.9 . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.4 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O6 C78 N6 121.9(13) . .
O6 C78 C83 119.8(12) . .
N6 C78 C83 117.9(13) . .
C80 C79 C84 115.5(13) . .
C80 C79 C30 123.4(13) . .
C84 C79 C30 120.5(13) . .
C81 C80 C79 123.7(14) . .
C81 C80 H80 118.2 . .
C79 C80 H80 118.2 . .
C54 C81 C80 120.1(13) . .
C54 C81 C82 120.1(13) . .
C80 C81 C82 119.0(13) . .
C81 C82 C83 120.5(14) . .
C81 C82 H82 119.8 . .
C83 C82 H82 119.7 . .
C84 C83 C82 119.4(13) . .
C84 C83 C78 117.9(14) . .
C82 C83 C78 122.2(14) . .
C83 C84 C79 122.0(13) . .
C83 C84 H84 119.1 . .
C79 C84 H84 119.0 . .
F1 C85 F3 111.7(16) . .
F1 C85 F2 110.2(19) . .
F3 C85 F2 106.5(16) . .
F1 C85 S1 114.6(15) . .
F3 C85 S1 106.9(15) . .
F2 C85 S1 106.6(12) . .
F5 C86 F6 107.5(13) . .
F5 C86 F4 107.2(13) . .
F6 C86 F4 103.6(12) . .
F5 C86 S2 115.3(12) . .
F6 C86 S2 111.3(11) . .
F4 C86 S2 111.3(11) . .
F7 C87 F9 107.3(17) . .
F7 C87 F8 102.3(16) . .
F9 C87 F8 103.7(16) . .
F7 C87 S3 118.2(14) . .
F9 C87 S3 115.1(15) . .
F8 C87 S3 108.7(14) . .
Cl2 C88 Cl1 129(2) . .
Cl2 C88 Cl3 102.9(17) . .
Cl1 C88 Cl3 113.7(10) . .
Cl2 C88 H88 102.6 . .
Cl1 C88 H88 102.6 . .
Cl3 C88 H88 102.6 . .
O4 La1 O5 144.4(3) . 1_665
O4 La1 O7 69.9(3) . .
O5 La1 O7 145.5(3) 1_665 .
O4 La1 O10 82.2(3) . .
O5 La1 O10 95.9(3) 1_665 .
O7 La1 O10 82.8(3) . .
O4 La1 O13 70.6(3) . .
O5 La1 O13 74.2(3) 1_665 .
O7 La1 O13 137.8(3) . .
O10 La1 O13 77.9(3) . .
O4 La1 O14 78.0(3) . .
O5 La1 O14 88.0(3) 1_665 .
O7 La1 O14 109.9(3) . .
O10 La1 O14 150.6(3) . .
O13 La1 O14 75.1(3) . .
O4 La1 O16 121.3(3) . .
O5 La1 O16 82.8(3) 1_665 .
O7 La1 O16 76.4(3) . .
O10 La1 O16 139.1(3) . .
O13 La1 O16 138.9(3) . .
O14 La1 O16 70.3(3) . .
O4 La1 O15 137.5(3) . .
O5 La1 O15 74.6(3) 1_665 .
O7 La1 O15 71.6(3) . .
O10 La1 O15 76.0(3) . .
O13 La1 O15 136.6(3) . .
O14 La1 O15 132.7(3) . .
O16 La1 O15 64.2(3) . .
C7 N1 C10 122.1(12) . .
C7 N1 C8 121.9(12) . .
C10 N1 C8 115.6(11) . .
C31 N3 C32 121.3(12) . .
C31 N3 C34 120.4(12) . .
C32 N3 C34 117.2(10) . .
C55 N5 C58 121.8(11) . .
C55 N5 C56 121.0(11) . .
C58 N5 C56 115.6(11) . .
C54 N4 C49 120.7(11) . .
C54 N4 C52 121.7(11) . .
C49 N4 C52 116.8(10) . .
C30 N2 C28 119.6(11) . .
C30 N2 C25 121.7(11) . .
C28 N2 C25 118.3(11) . .
C78 N6 C73 123.6(11) . .
C78 N6 C76 118.4(11) . .
C73 N6 C76 117.4(9) . .
C54 O4 La1 151.7(8) . .
C55 O5 La1 155.3(9) . 1_445
S1 O7 La1 159.6(6) . .
S2 O10 La1 137.3(5) . .
O11 S2 O12 117.1(6) . .
O11 S2 O10 113.9(6) . .
O12 S2 O10 113.2(6) . .
O11 S2 C86 106.5(7) . .
O12 S2 C86 102.4(7) . .
O10 S2 C86 101.4(7) . .
O9 S1 O8 116.4(8) . .
O9 S1 O7 113.2(7) . .
O8 S1 O7 113.6(7) . .
O9 S1 C85 105.9(9) . .
O8 S1 C85 104.8(8) . .
O7 S1 C85 101.0(8) . .
O19 S3 O17 115.5(7) . .
O19 S3 O18 113.5(8) . .
O17 S3 O18 113.1(7) . .
O19 S3 C87 106.4(8) . .
O17 S3 C87 106.8(9) . .
O18 S3 C87 99.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.382(17) .
C1 C2 1.401(18) .
C1 C7 1.478(18) .
C2 C3 1.397(18) .
C2 H2 0.9500 .
C3 C4 1.386(18) .
C3 C31 1.470(19) .
C4 C5 1.419(17) .
C4 H4 0.9500 .
C5 C6 1.385(17) .
C5 C55 1.471(17) .
C6 H6 0.9500 .
C7 O1 1.252(15) .
C7 N1 1.346(17) .
C8 N1 1.488(17) .
C8 C9 1.51(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.37(2) .
C10 C15 1.42(2) .
C10 N1 1.458(18) .
C11 C12 1.40(2) .
C11 H11 0.9500 .
C12 C13 1.37(2) .
C12 H12 0.9500 .
C13 C14 1.37(2) .
C13 C16 1.49(2) .
C14 C15 1.418(19) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.38(2) .
C16 C17 1.39(2) .
C17 C18 1.411(19) .
C17 H17 0.9500 .
C18 C19 1.374(19) .
C18 H18 0.9500 .
C19 C20 1.39(2) .
C19 C22 1.479(19) .
C20 C21 1.44(2) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C27 1.376(17) .
C22 C23 1.396(18) .
C23 C24 1.409(18) .
C23 H23 0.9500 .
C24 C25 1.376(17) .
C24 H24 0.9500 .
C25 C26 1.421(18) .
C25 N2 1.451(17) .
C26 C27 1.400(18) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 N2 1.459(16) .
C28 C29 1.522(18) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 O2 1.253(16) .
C30 N2 1.362(17) .
C30 C79 1.465(19) .
C31 O3 1.251(15) .
C31 N3 1.368(16) .
C32 N3 1.449(15) .
C32 C33 1.501(18) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.401(17) .
C34 C39 1.389(18) .
C34 N3 1.460(16) .
C35 C36 1.403(18) .
C35 H35 0.9500 .
C36 C37 1.403(18) .
C36 H36 0.9500 .
C37 C38 1.347(17) .
C37 C40 1.504(19) .
C38 C39 1.381(19) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C45 1.352(18) .
C40 C41 1.409(17) .
C41 C42 1.377(18) .
C41 H41 0.9500 .
C42 C43 1.407(18) .
C42 H42 0.9500 .
C43 C44 1.399(17) .
C43 C46 1.463(18) .
C44 C45 1.374(18) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C51 1.390(18) .
C46 C47 1.421(16) .
C47 C48 1.344(18) .
C47 H47 0.9500 .
C48 C49 1.407(19) .
C48 H48 0.9500 .
C49 C50 1.411(16) .
C49 N4 1.434(16) .
C50 C51 1.367(19) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.458(17) .
C52 N4 1.495(15) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 O4 1.272(15) .
C54 C81 1.408(17) .
C54 N4 1.391(16) .
C55 O5 1.254(14) .
C55 N5 1.313(15) .
C56 N5 1.478(16) .
C56 C57 1.518(18) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9801 .
C57 H57B 0.9801 .
C57 H57C 0.9801 .
C58 C59 1.363(18) .
C58 C63 1.374(17) .
C58 N5 1.465(16) .
C59 C60 1.425(19) .
C59 H59 0.9500 .
C60 C61 1.376(17) .
C60 H60 0.9500 .
C61 C62 1.391(17) .
C61 C64 1.514(18) .
C62 C63 1.395(19) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C65 1.352(17) .
C64 C69 1.427(18) .
C65 C66 1.416(19) .
C65 H65 0.9500 .
C66 C67 1.441(18) .
C66 H66 0.9500 .
C67 C68 1.343(17) .
C67 C70 1.470(18) .
C68 C69 1.403(18) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 C75 1.388(18) .
C70 C71 1.408(17) .
C71 C72 1.371(18) .
C71 H71 0.9500 .
C72 C73 1.404(18) .
C72 H72 0.9500 .
C73 C74 1.356(16) .
C73 N6 1.446(16) .
C74 C75 1.406(18) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 C77 1.484(18) .
C76 N6 1.491(15) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 O6 1.235(16) .
C78 N6 1.347(16) .
C78 C83 1.499(19) .
C79 C80 1.384(18) .
C79 C84 1.433(18) .
C80 C81 1.382(17) .
C80 H80 0.9500 .
C81 C82 1.396(17) .
C82 C83 1.380(18) .
C82 H82 0.9500 .
C83 C84 1.391(18) .
C84 H84 0.9500 .
C85 F1 1.235(19) .
C85 F3 1.334(19) .
C85 F2 1.37(2) .
C85 S1 1.87(2) .
C86 F5 1.318(17) .
C86 F6 1.352(16) .
C86 F4 1.356(17) .
C86 S2 1.782(17) .
C87 F7 1.307(19) .
C87 F9 1.36(2) .
C87 F8 1.43(2) .
C87 S3 1.71(2) .
C88 Cl2 1.494(19) .
C88 Cl1 1.56(3) .
C88 Cl3 2.08(3) .
C88 H88 1.0000 .
La1 O4 2.435(10) .
La1 O5 2.449(9) 1_665
La1 O7 2.459(9) .
La1 O10 2.487(9) .
La1 O13 2.524(8) .
La1 O14 2.520(9) .
La1 O16 2.551(10) .
La1 O15 2.970(18) .
O5 La1 2.449(9) 1_445
O7 S1 1.462(9) .
O8 S1 1.429(10) .
O9 S1 1.409(12) .
O10 S2 1.450(9) .
O11 S2 1.438(10) .
O12 S2 1.441(10) .
O17 S3 1.450(11) .
O18 S3 1.470(12) .
O19 S3 1.421(10) .
