#------------------------------------------------------------------------------
#$Date: 2017-08-10 07:53:52 +0300 (Thu, 10 Aug 2017) $
#$Revision: 199696 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/88/7228887.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_7228887
loop_
_publ_author_name
'Lv, Xue-Hui'
'Yang, Shuai-Liang'
'Li, Yuan-Xia'
'Zhang, Chen-Xi'
'Wang, Qing-Lun'
_publ_section_title
;
 A family of lanthanide compounds based on nitronyl nitroxide radicals:
 synthesis, structure, magnetic and fluorescence properties
;
_journal_issue                   61
_journal_name_full               'RSC Adv.'
_journal_page_first              38179
_journal_paper_doi               10.1039/C7RA05764D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C149 H173 F54 La3 N18 O30'
_chemical_formula_weight         4138.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-08 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.922(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   50.575(6)
_cell_length_b                   12.6932(12)
_cell_length_c                   28.871(3)
_cell_measurement_reflns_used    23385
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     18198(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            68912
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.8409
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8360
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         15954
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0358P)²+56.3099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                14918
_reflns_number_total             15954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra05764d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7228887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
La1 La 0.141226(4) 0.333365(17) 0.080254(8) 0.02776(8) Uani 1 1 d . . .
La2 La 0.0000 0.83035(2) 0.2500 0.02631(9) Uani 1 2 d S . .
F1 F 0.18458(7) -0.0243(2) 0.04050(16) 0.0934(12) Uani 1 1 d U . .
F2 F 0.20154(11) 0.0061(3) 0.11061(15) 0.1218(17) Uani 1 1 d U . .
F3 F 0.22517(6) 0.0214(2) 0.05838(16) 0.0915(12) Uani 1 1 d U . .
F4 F 0.23816(5) 0.4538(2) 0.07067(10) 0.0603(8) Uani 1 1 d U . .
F5 F 0.24286(6) 0.3620(2) 0.01084(12) 0.0707(9) Uani 1 1 d U . .
F6 F 0.21413(5) 0.4878(2) 0.00330(11) 0.0585(7) Uani 1 1 d U . .
F7 F 0.10960(10) 0.6306(3) -0.04341(13) 0.1025(14) Uani 1 1 d U . .
F8 F 0.10567(7) 0.4872(3) -0.08302(10) 0.0779(10) Uani 1 1 d U . .
F9 F 0.07105(7) 0.5702(3) -0.07177(11) 0.0771(10) Uani 1 1 d U . .
F10 F 0.02505(5) 0.4319(3) 0.03834(13) 0.0749(9) Uani 1 1 d U . .
F11 F 0.03909(6) 0.2780(2) 0.05904(15) 0.0845(11) Uani 1 1 d U . .
F12 F 0.04510(6) 0.4049(4) 0.10867(12) 0.0901(12) Uani 1 1 d U . .
F13 F 0.13280(9) -0.0216(3) 0.16347(16) 0.1033(13) Uani 1 1 d U . .
F14 F 0.10548(7) 0.0773(3) 0.18904(14) 0.0862(11) Uani 1 1 d U . .
F15 F 0.14155(10) 0.0335(4) 0.23480(15) 0.1279(18) Uani 1 1 d U . .
F16 F 0.22789(14) 0.1931(6) 0.2237(4) 0.098(4) Uani 0.548(11) 1 d PU A 1
F17 F 0.2150(2) 0.3450(11) 0.2464(4) 0.101(4) Uani 0.548(11) 1 d PU A 1
F18 F 0.23120(11) 0.3306(6) 0.1854(3) 0.065(2) Uani 0.548(11) 1 d PU A 1
F16' F 0.21660(18) 0.2461(9) 0.2594(3) 0.091(4) Uani 0.452(11) 1 d PU A 2
F17' F 0.2163(2) 0.3942(8) 0.2285(5) 0.088(4) Uani 0.452(11) 1 d PU A 2
F18' F 0.2320(2) 0.2588(14) 0.1979(5) 0.112(4) Uani 0.452(11) 1 d PU A 2
C61 C 0.0358(2) 0.4814(9) 0.2382(4) 0.036(3) Uani 0.404(7) 1 d PDU B 1
F19 F 0.01895(16) 0.4309(6) 0.2611(3) 0.075(3) Uani 0.404(7) 1 d PDU B 1
F20 F 0.0408(3) 0.4144(17) 0.2047(5) 0.050(4) Uani 0.404(7) 1 d PDU B 1
F21 F 0.05901(16) 0.4926(8) 0.2689(4) 0.075(4) Uani 0.404(7) 1 d PDU B 1
C61' C 0.04483(17) 0.5036(8) 0.2324(3) 0.047(3) Uani 0.596(7) 1 d PDU B 2
F19' F 0.06974(9) 0.5253(4) 0.2265(2) 0.075(2) Uani 0.596(7) 1 d PDU B 2
F20' F 0.0376(3) 0.4120(13) 0.2107(4) 0.076(4) Uani 0.596(7) 1 d PDU B 2
F21' F 0.04628(16) 0.4861(6) 0.2786(2) 0.073(2) Uani 0.596(7) 1 d PDU B 2
F22 F 0.04615(5) 0.6496(3) 0.40382(10) 0.0623(8) Uani 1 1 d U . .
F23 F 0.01684(7) 0.7434(3) 0.42705(11) 0.0833(11) Uani 1 1 d U . .
F24 F 0.01202(7) 0.5767(3) 0.42340(11) 0.0918(13) Uani 1 1 d U . .
F25 F 0.02869(11) 1.1370(4) 0.36693(16) 0.137(2) Uani 1 1 d U . .
F26 F -0.01237(12) 1.1369(4) 0.36185(18) 0.141(2) Uani 1 1 d U . .
F27 F 0.00582(10) 1.2593(3) 0.33243(13) 0.1054(14) Uani 1 1 d U . .
O1 O 0.14171(5) 0.5049(2) 0.11846(9) 0.0353(6) Uani 1 1 d . . .
O2 O 0.18495(8) 0.6256(3) 0.26557(13) 0.0664(10) Uani 1 1 d . . .
O3 O 0.11564(5) 0.2305(2) 0.01483(10) 0.0334(6) Uani 1 1 d . . .
O4 O 0.13374(6) -0.0566(2) -0.07416(11) 0.0459(7) Uani 1 1 d . . .
O5 O 0.16871(5) 0.1699(2) 0.07082(11) 0.0364(7) Uani 1 1 d . . .
O6 O 0.18173(5) 0.3807(2) 0.04846(9) 0.0320(6) Uani 1 1 d . . .
O7 O 0.12107(5) 0.4560(2) 0.01416(9) 0.0333(6) Uani 1 1 d . . .
O8 O 0.09224(5) 0.3661(2) 0.08110(10) 0.0327(6) Uani 1 1 d . . .
O9 O 0.13190(5) 0.2010(2) 0.13817(10) 0.0390(7) Uani 1 1 d . . .
O10 O 0.17922(5) 0.3288(2) 0.15055(11) 0.0395(7) Uani 1 1 d . . .
O11 O 0.04755(5) 0.8813(2) 0.25548(10) 0.0326(6) Uani 1 1 d . . .
O12 O 0.12262(6) 0.7210(3) 0.21554(11) 0.0536(9) Uani 1 1 d . . .
O13 O 0.02774(5) 0.6672(2) 0.24510(10) 0.0339(6) Uani 1 1 d . B .
O14 O 0.00879(5) 0.7596(2) 0.33195(9) 0.0332(6) Uani 1 1 d . . .
O15 O 0.00341(5) 0.9944(2) 0.29993(10) 0.0348(6) Uani 1 1 d . . .
N1 N 0.15741(6) 0.5583(3) 0.15188(12) 0.0331(7) Uani 1 1 d . . .
N2 N 0.17788(7) 0.6148(3) 0.22062(13) 0.0437(9) Uani 1 1 d . . .
N3 N 0.10401(12) 0.2433(4) 0.29116(18) 0.0762(15) Uani 1 1 d . . .
N4 N 0.11551(6) 0.1361(2) -0.00364(11) 0.0298(7) Uani 1 1 d . . .
N5 N 0.12400(6) 0.0007(2) -0.04509(12) 0.0332(7) Uani 1 1 d . . .
N6 N 0.20780(7) 0.3403(3) -0.10988(13) 0.0438(9) Uani 1 1 d . . .
N7 N 0.07129(6) 0.8354(2) 0.25864(12) 0.0298(7) Uani 1 1 d . . .
N8 N 0.10666(6) 0.7599(3) 0.24016(12) 0.0355(8) Uani 1 1 d . . .
N9 N 0.03531(7) 0.8039(3) 0.02710(12) 0.0367(8) Uani 1 1 d . . .
C1 C 0.15965(8) 0.5422(3) 0.19783(14) 0.0361(9) Uani 1 1 d . . .
C2 C 0.17235(9) 0.6533(3) 0.13909(16) 0.0403(10) Uani 1 1 d . . .
C3 C 0.18646(12) 0.6237(5) 0.0989(2) 0.0727(18) Uani 1 1 d . . .
H3A H 0.1976 0.5609 0.1076 0.109 Uiso 1 1 calc R . .
H3B H 0.1979 0.6822 0.0926 0.109 Uiso 1 1 calc R . .
H3C H 0.1730 0.6089 0.0705 0.109 Uiso 1 1 calc R . .
C4 C 0.15115(10) 0.7380(4) 0.12314(18) 0.0521(12) Uani 1 1 d . . .
H4A H 0.1375 0.7106 0.0973 0.078 Uiso 1 1 calc R . .
H4B H 0.1598 0.8001 0.1123 0.078 Uiso 1 1 calc R . .
H4C H 0.1426 0.7576 0.1496 0.078 Uiso 1 1 calc R . .
C5 C 0.19122(10) 0.6753(4) 0.18719(19) 0.0504(12) Uani 1 1 d . . .
C6 C 0.21944(11) 0.6273(6) 0.1912(3) 0.092(2) Uani 1 1 d . . .
H6A H 0.2290 0.6317 0.2240 0.139 Uiso 1 1 calc R . .
H6B H 0.2294 0.6663 0.1708 0.139 Uiso 1 1 calc R . .
H6C H 0.2178 0.5533 0.1813 0.139 Uiso 1 1 calc R . .
C7 C 0.19301(15) 0.7911(5) 0.2021(2) 0.086(2) Uani 1 1 d . . .
H7A H 0.1748 0.8193 0.2006 0.129 Uiso 1 1 calc R . .
H7B H 0.2022 0.8313 0.1807 0.129 Uiso 1 1 calc R . .
H7C H 0.2032 0.7970 0.2344 0.129 Uiso 1 1 calc R . .
C8 C 0.14542(9) 0.4640(3) 0.22115(15) 0.0395(10) Uani 1 1 d . . .
C9 C 0.15676(11) 0.4259(4) 0.26665(16) 0.0535(12) Uani 1 1 d . . .
H9 H 0.1740 0.4500 0.2820 0.064 Uiso 1 1 calc R . .
C10 C 0.14294(14) 0.3540(4) 0.28898(18) 0.0611(15) Uani 1 1 d . . .
H10 H 0.1509 0.3304 0.3197 0.073 Uiso 1 1 calc R . .
C11 C 0.11757(13) 0.3147(4) 0.2677(2) 0.0606(15) Uani 1 1 d . . .
C12 C 0.10682(10) 0.3503(4) 0.22154(19) 0.0512(12) Uani 1 1 d . . .
H12 H 0.0900 0.3236 0.2054 0.061 Uiso 1 1 calc R . .
C13 C 0.12051(8) 0.4236(4) 0.19963(16) 0.0434(11) Uani 1 1 d . . .
H13 H 0.1127 0.4472 0.1689 0.052 Uiso 1 1 calc R . .
C14 C 0.1142(2) 0.2205(5) 0.3405(2) 0.108(3) Uani 1 1 d . . .
H14A H 0.1322 0.1893 0.3440 0.162 Uiso 1 1 calc R . .
H14B H 0.1021 0.1709 0.3521 0.162 Uiso 1 1 calc R . .
H14C H 0.1153 0.2859 0.3588 0.162 Uiso 1 1 calc R . .
C15 C 0.07633(14) 0.2140(5) 0.2713(3) 0.102(3) Uani 1 1 d . . .
H15A H 0.0646 0.2752 0.2718 0.153 Uiso 1 1 calc R . .
H15B H 0.0706 0.1570 0.2900 0.153 Uiso 1 1 calc R . .
H15C H 0.0752 0.1903 0.2387 0.153 Uiso 1 1 calc R . .
C16 C 0.13113(7) 0.1026(3) -0.03315(13) 0.0291(8) Uani 1 1 d . . .
C17 C 0.09311(8) 0.0605(3) 0.00093(15) 0.0342(9) Uani 1 1 d . . .
C18 C 0.06785(8) 0.1047(4) -0.03122(19) 0.0501(12) Uani 1 1 d . . .
H18A H 0.0644 0.1763 -0.0211 0.075 Uiso 1 1 calc R . .
H18B H 0.0524 0.0597 -0.0292 0.075 Uiso 1 1 calc R . .
H18C H 0.0707 0.1063 -0.0639 0.075 Uiso 1 1 calc R . .
C19 C 0.08909(10) 0.0574(4) 0.05160(17) 0.0495(12) Uani 1 1 d . . .
H19A H 0.1063 0.0414 0.0725 0.074 Uiso 1 1 calc R . .
H19B H 0.0759 0.0027 0.0550 0.074 Uiso 1 1 calc R . .
H19C H 0.0825 0.1259 0.0601 0.074 Uiso 1 1 calc R . .
C20 C 0.10411(8) -0.0431(3) -0.01723(15) 0.0355(9) Uani 1 1 d . . .
C21 C 0.12017(10) -0.1114(4) 0.02191(18) 0.0537(12) Uani 1 1 d . . .
H21A H 0.1288 -0.1691 0.0078 0.081 Uiso 1 1 calc R . .
H21B H 0.1080 -0.1406 0.0413 0.081 Uiso 1 1 calc R . .
H21C H 0.1340 -0.0684 0.0417 0.081 Uiso 1 1 calc R . .
C22 C 0.08327(10) -0.1082(4) -0.04978(19) 0.0550(13) Uani 1 1 d . . .
H22A H 0.0758 -0.0666 -0.0778 0.083 Uiso 1 1 calc R . .
H22B H 0.0688 -0.1280 -0.0332 0.083 Uiso 1 1 calc R . .
H22C H 0.0918 -0.1719 -0.0593 0.083 Uiso 1 1 calc R . .
C23 C 0.15146(7) 0.1641(3) -0.05112(14) 0.0292(8) Uani 1 1 d . . .
C24 C 0.17343(7) 0.1141(3) -0.06588(14) 0.0330(9) Uani 1 1 d . . .
H24 H 0.1755 0.0398 -0.0630 0.040 Uiso 1 1 calc R . .
C25 C 0.19201(8) 0.1728(3) -0.08457(15) 0.0366(10) Uani 1 1 d . . .
H25 H 0.2067 0.1378 -0.0940 0.044 Uiso 1 1 calc R . .
C26 C 0.18967(8) 0.2829(3) -0.09004(14) 0.0348(9) Uani 1 1 d . . .
C27 C 0.16814(8) 0.3322(3) -0.07383(15) 0.0345(9) Uani 1 1 d . . .
H27 H 0.1664 0.4067 -0.0757 0.041 Uiso 1 1 calc R . .
C28 C 0.14954(8) 0.2739(3) -0.05519(13) 0.0308(8) Uani 1 1 d . . .
H28 H 0.1351 0.3092 -0.0449 0.037 Uiso 1 1 calc R . .
C29 C 0.22549(9) 0.2874(4) -0.13670(17) 0.0503(12) Uani 1 1 d . . .
H29A H 0.2366 0.2357 -0.1165 0.076 Uiso 1 1 calc R . .
H29B H 0.2372 0.3394 -0.1478 0.076 Uiso 1 1 calc R . .
H29C H 0.2146 0.2514 -0.1638 0.076 Uiso 1 1 calc R . .
C30 C 0.20301(10) 0.4528(4) -0.11924(18) 0.0537(12) Uani 1 1 d . . .
H30A H 0.1855 0.4623 -0.1403 0.081 Uiso 1 1 calc R . .
H30B H 0.2173 0.4814 -0.1342 0.081 Uiso 1 1 calc R . .
H30C H 0.2030 0.4898 -0.0895 0.081 Uiso 1 1 calc R . .
C31 C 0.20106(9) 0.0397(4) 0.06832(18) 0.0472(11) Uani 1 1 d . . .
C32 C 0.19183(8) 0.1546(3) 0.06219(15) 0.0343(9) Uani 1 1 d . . .
C33 C 0.20950(8) 0.2286(3) 0.04868(15) 0.0352(9) Uani 1 1 d . . .
H33 H 0.2265 0.2055 0.0432 0.042 Uiso 1 1 calc R . .
C34 C 0.20296(8) 0.3344(3) 0.04316(14) 0.0318(9) Uani 1 1 d . . .
C35 C 0.22467(8) 0.4098(3) 0.03114(15) 0.0381(10) Uani 1 1 d . . .
C36 C 0.09572(10) 0.5412(3) -0.05141(16) 0.0456(11) Uani 1 1 d . . .
C37 C 0.09743(8) 0.4791(3) -0.00526(14) 0.0326(9) Uani 1 1 d . . .
C38 C 0.07335(8) 0.4553(3) 0.00975(15) 0.0357(9) Uani 1 1 d . . .
H38 H 0.0568 0.4764 -0.0093 0.043 Uiso 1 1 calc R . .
C39 C 0.07292(7) 0.4018(3) 0.05163(15) 0.0326(9) Uani 1 1 d . . .
C40 C 0.04527(8) 0.3791(4) 0.06470(17) 0.0435(11) Uani 1 1 d . . .
C41 C 0.13141(12) 0.0609(5) 0.1907(2) 0.0621(14) Uani 1 1 d . . .
C42 C 0.14548(9) 0.1572(4) 0.17362(17) 0.0435(11) Uani 1 1 d . . .
C43 C 0.17125(10) 0.1827(4) 0.19759(18) 0.0511(12) Uani 1 1 d . . .
H43 H 0.1791 0.1416 0.2242 0.061 Uiso 1 1 calc R . .
C44 C 0.18596(9) 0.2664(4) 0.18404(17) 0.0447(11) Uani 1 1 d . A .
C45 C 0.21421(11) 0.2880(5) 0.2133(2) 0.0669(16) Uani 1 1 d . . .
C46 C 0.08124(7) 0.7983(3) 0.22230(14) 0.0308(8) Uani 1 1 d . . .
C47 C 0.09056(8) 0.8328(3) 0.30517(15) 0.0360(9) Uani 1 1 d . . .
C48 C 0.07620(9) 0.7850(5) 0.34235(16) 0.0535(13) Uani 1 1 d . . .
H48A H 0.0623 0.8338 0.3487 0.080 Uiso 1 1 calc R . .
H48B H 0.0893 0.7726 0.3715 0.080 Uiso 1 1 calc R . .
H48C H 0.0678 0.7181 0.3307 0.080 Uiso 1 1 calc R . .
C49 C 0.09859(9) 0.9463(4) 0.31755(19) 0.0535(12) Uani 1 1 d . . .
H49A H 0.1070 0.9766 0.2927 0.080 Uiso 1 1 calc R . .
H49B H 0.1114 0.9481 0.3476 0.080 Uiso 1 1 calc R . .
H49C H 0.0825 0.9872 0.3203 0.080 Uiso 1 1 calc R . .
C50 C 0.11362(8) 0.7608(3) 0.29289(14) 0.0348(9) Uani 1 1 d . . .
C51 C 0.14201(8) 0.8069(4) 0.30802(17) 0.0446(11) Uani 1 1 d . . .
H51A H 0.1553 0.7573 0.2999 0.067 Uiso 1 1 calc R . .
H51B H 0.1457 0.8189 0.3422 0.067 Uiso 1 1 calc R . .
H51C H 0.1432 0.8739 0.2916 0.067 Uiso 1 1 calc R . .
C52 C 0.11352(11) 0.6475(4) 0.30938(18) 0.0527(12) Uani 1 1 d . . .
H52A H 0.0957 0.6164 0.2979 0.079 Uiso 1 1 calc R . .
H52B H 0.1175 0.6454 0.3439 0.079 Uiso 1 1 calc R . .
H52C H 0.1272 0.6074 0.2970 0.079 Uiso 1 1 calc R . .
C53 C 0.06890(7) 0.7986(3) 0.17269(14) 0.0296(8) Uani 1 1 d . . .
C54 C 0.07429(7) 0.7182(3) 0.14237(14) 0.0328(9) Uani 1 1 d . . .
H54 H 0.0860 0.6622 0.1547 0.039 Uiso 1 1 calc R . .
C55 C 0.06292(8) 0.7190(3) 0.09511(15) 0.0342(9) Uani 1 1 d . . .
H55 H 0.0668 0.6628 0.0756 0.041 Uiso 1 1 calc R . .
C56 C 0.04570(7) 0.8013(3) 0.07484(14) 0.0303(8) Uani 1 1 d . . .
C57 C 0.04014(7) 0.8810(3) 0.10564(14) 0.0320(9) Uani 1 1 d . . .
H57 H 0.0285 0.9372 0.0934 0.038 Uiso 1 1 calc R . .
C58 C 0.05124(7) 0.8796(3) 0.15327(14) 0.0311(8) Uani 1 1 d . . .
H58 H 0.0469 0.9340 0.1731 0.037 Uiso 1 1 calc R . .
C59 C 0.01543(9) 0.8828(4) 0.00816(16) 0.0426(10) Uani 1 1 d . . .
H59A H -0.0013 0.8693 0.0196 0.064 Uiso 1 1 calc R . .
H59B H 0.0119 0.8795 -0.0264 0.064 Uiso 1 1 calc R . .
H59C H 0.0223 0.9529 0.0185 0.064 Uiso 1 1 calc R . .
C60 C 0.03595(9) 0.7089(3) -0.00121(16) 0.0421(10) Uani 1 1 d . . .
H60A H 0.0547 0.6864 0.0007 0.063 Uiso 1 1 calc R . .
H60B H 0.0278 0.7238 -0.0341 0.063 Uiso 1 1 calc R . .
H60C H 0.0258 0.6527 0.0108 0.063 Uiso 1 1 calc R . .
C62 C 0.02525(8) 0.5917(3) 0.21633(16) 0.0368(9) Uani 1 1 d . . .
C64 C 0.01967(9) 0.6591(4) 0.40115(16) 0.0435(11) Uani 1 1 d . . .
C65 C 0.00485(8) 0.6727(3) 0.35007(15) 0.0330(9) Uani 1 1 d . . .
C66 C -0.01045(8) 0.5876(3) 0.32946(16) 0.0384(10) Uani 1 1 d . . .
H66 H -0.0108 0.5248 0.3473 0.046 Uiso 1 1 calc R . .
C67 C 0.00613(12) 1.1579(4) 0.33806(19) 0.0553(13) Uani 1 1 d . . .
C68 C 0.00293(8) 1.0927(3) 0.29292(15) 0.0355(9) Uani 1 1 d . . .
C69 C 0.0000 1.1461(4) 0.2500 0.0411(15) Uani 1 2 d S . .
H69 H 0.0000 1.2210 0.2500 0.049 Uiso 1 2 calc SR . .
C70 C 0.20747(16) 0.0037(6) 0.3076(3) 0.098(2) Uani 1 1 d . . .
H70A H 0.2172 0.0369 0.2851 0.147 Uiso 1 1 calc R . .
H70B H 0.1923 -0.0371 0.2903 0.147 Uiso 1 1 calc R . .
H70C H 0.2197 -0.0431 0.3286 0.147 Uiso 1 1 calc R . .
C71 C 0.1968(2) 0.0898(8) 0.3370(3) 0.142(4) Uani 1 1 d D C .
H71A H 0.1856 0.1394 0.3151 0.170 Uiso 1 1 calc R . .
H71B H 0.1849 0.0559 0.3562 0.170 Uiso 1 1 calc R . .
C72 C 0.2168(2) 0.1487(8) 0.3678(3) 0.147(4) Uani 1 1 d D . .
H72A H 0.2303 0.1733 0.3506 0.177 Uiso 0.432(8) 1 d PR C 1
H72B H 0.2256 0.0975 0.3905 0.177 Uiso 0.432(8) 1 d PR C 1
H72C H 0.2298 0.1768 0.3504 0.177 Uiso 0.568(8) 1 d PR C 2
H72D H 0.2263 0.0972 0.3897 0.177 Uiso 0.568(8) 1 d PR C 2
C73 C 0.2094(4) 0.2352(15) 0.3980(6) 0.152(4) Uani 0.432(8) 1 d PDU C 1
H73A H 0.1928 0.2154 0.4092 0.182 Uiso 0.432(8) 1 calc PR C 1
H73B H 0.2056 0.2999 0.3787 0.182 Uiso 0.432(8) 1 calc PR C 1
C74 C 0.2318(3) 0.2588(15) 0.4410(5) 0.124(4) Uani 0.432(8) 1 d PDU C 1
H74A H 0.2478 0.2146 0.4396 0.148 Uiso 0.432(8) 1 calc PR C 1
H74B H 0.2373 0.3336 0.4405 0.148 Uiso 0.432(8) 1 calc PR C 1
C75 C 0.2215(4) 0.235(3) 0.4863(6) 0.293(17) Uani 0.432(8) 1 d PDU C 1
H75A H 0.2309 0.2805 0.5123 0.351 Uiso 0.432(8) 1 calc PR C 1
H75B H 0.2249 0.1608 0.4955 0.351 Uiso 0.432(8) 1 calc PR C 1
C76 C 0.1909(3) 0.2579(14) 0.4772(6) 0.088(3) Uani 0.432(8) 1 d PDU C 1
H76A H 0.1872 0.3156 0.4976 0.132 Uiso 0.432(8) 1 calc PR C 1
H76B H 0.1813 0.1945 0.4841 0.132 Uiso 0.432(8) 1 calc PR C 1
H76C H 0.1848 0.2778 0.4441 0.132 Uiso 0.432(8) 1 calc PR C 1
C73' C 0.2067(4) 0.2345(10) 0.3967(5) 0.152(4) Uani 0.568(8) 1 d PDU C 2
H73C H 0.1903 0.2671 0.3783 0.182 Uiso 0.568(8) 1 calc PR C 2
H73D H 0.2206 0.2900 0.4046 0.182 Uiso 0.568(8) 1 calc PR C 2
C74' C 0.2006(3) 0.1862(10) 0.4418(5) 0.124(4) Uani 0.568(8) 1 d PDU C 2
H74C H 0.1848 0.1389 0.4339 0.148 Uiso 0.568(8) 1 calc PR C 2
H74D H 0.2162 0.1436 0.4573 0.148 Uiso 0.568(8) 1 calc PR C 2
C75' C 0.1947(4) 0.271(2) 0.4756(5) 0.293(17) Uani 0.568(8) 1 d PDU C 2
H75C H 0.2097 0.3222 0.4811 0.351 Uiso 0.568(8) 1 calc PR C 2
H75D H 0.1935 0.2383 0.5063 0.351 Uiso 0.568(8) 1 calc PR C 2
C76' C 0.1683(3) 0.3288(8) 0.4562(5) 0.088(3) Uani 0.568(8) 1 d PDU C 2
H76D H 0.1701 0.3668 0.4274 0.132 Uiso 0.568(8) 1 calc PR C 2
H76E H 0.1644 0.3789 0.4798 0.132 Uiso 0.568(8) 1 calc PR C 2
H76F H 0.1536 0.2776 0.4490 0.132 Uiso 0.568(8) 1 calc PR C 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'
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
O1 La1 O3 141.44(9) . .
O1 La1 O6 90.76(9) . .
O3 La1 O6 101.34(9) . .
O1 La1 O9 106.68(9) . .
O3 La1 O9 91.05(10) . .
O6 La1 O9 133.80(9) . .
O1 La1 O8 76.92(9) . .
O3 La1 O8 73.67(9) . .
O6 La1 O8 148.20(9) . .
O9 La1 O8 77.99(9) . .
O1 La1 O10 73.46(9) . .
O3 La1 O10 144.98(9) . .
O6 La1 O10 75.25(9) . .
O9 La1 O10 69.77(10) . .
O8 La1 O10 126.76(9) . .
O1 La1 O7 76.08(9) . .
O3 La1 O7 70.58(9) . .
O6 La1 O7 79.28(8) . .
O9 La1 O7 145.82(9) . .
O8 La1 O7 69.39(8) . .
O10 La1 O7 139.58(9) . .
O1 La1 O5 144.97(9) . .
O3 La1 O5 72.68(9) . .
O6 La1 O5 69.51(9) . .
O9 La1 O5 72.33(9) . .
O8 La1 O5 134.06(9) . .
O10 La1 O5 73.63(9) . .
O7 La1 O5 125.00(9) . .
O11 La2 O11 149.61(12) 2 .
O11 La2 O14 98.73(8) 2 .
O11 La2 O14 92.12(9) . .
O11 La2 O14 92.12(9) 2 2
O11 La2 O14 98.74(8) . 2
O14 La2 O14 137.75(12) . 2
O11 La2 O15 77.31(9) 2 .
O11 La2 O15 77.67(8) . .
O14 La2 O15 76.93(9) . .
O14 La2 O15 145.27(9) 2 .
O11 La2 O13 139.30(9) 2 .
O11 La2 O13 70.88(9) . .
O14 La2 O13 75.88(9) . .
O14 La2 O13 69.61(9) 2 .
O15 La2 O13 137.11(9) . .
O11 La2 O15 77.67(8) 2 2
O11 La2 O15 77.31(9) . 2
O14 La2 O15 145.27(9) . 2
O14 La2 O15 76.93(9) 2 2
O15 La2 O15 68.55(12) . 2
O13 La2 O15 128.71(9) . 2
O11 La2 O13 70.88(9) 2 2
O11 La2 O13 139.31(9) . 2
O14 La2 O13 69.61(9) . 2
O14 La2 O13 75.88(9) 2 2
O15 La2 O13 128.71(9) . 2
O13 La2 O13 69.50(12) . 2
O15 La2 O13 137.10(9) 2 2
F19 C61 F21 106.6(8) . .
F19 C61 F20 106.1(8) . .
F21 C61 F20 106.2(8) . .
F19 C61 C62 115.1(8) . .
F21 C61 C62 110.8(9) . .
F20 C61 C62 111.5(14) . .
F19' C61' F20' 107.5(7) . .
F19' C61' F21' 106.7(7) . .
F20' C61' F21' 106.4(7) . .
F19' C61' C62 112.9(7) . .
F20' C61' C62 113.2(11) . .
F21' C61' C62 109.8(7) . .
N1 O1 La1 138.1(2) . .
N4 O3 La1 139.5(2) . .
C32 O5 La1 134.1(3) . .
C34 O6 La1 135.9(2) . .
C37 O7 La1 134.1(2) . .
C39 O8 La1 134.1(2) . .
C42 O9 La1 135.1(3) . .
C44 O10 La1 134.0(3) . .
N7 O11 La2 138.7(2) . .
C62 O13 La2 132.5(3) . .
C65 O14 La2 134.4(3) . .
C68 O15 La2 136.7(3) . .
O1 N1 C1 125.5(3) . .
O1 N1 C2 119.6(3) . .
C1 N1 C2 114.6(3) . .
O2 N2 C1 125.8(4) . .
O2 N2 C5 121.7(4) . .
C1 N2 C5 112.3(4) . .
C11 N3 C14 119.5(6) . .
C11 N3 C15 120.1(5) . .
C14 N3 C15 118.3(5) . .
O3 N4 C16 126.3(3) . .
O3 N4 C17 119.4(3) . .
C16 N4 C17 113.4(3) . .
O4 N5 C16 126.0(3) . .
O4 N5 C20 121.3(3) . .
C16 N5 C20 112.6(3) . .
C26 N6 C29 120.2(4) . .
C26 N6 C30 119.5(4) . .
C29 N6 C30 116.7(4) . .
O11 N7 C46 125.1(3) . .
O11 N7 C47 119.8(3) . .
C46 N7 C47 114.7(3) . .
O12 N8 C46 125.0(3) . .
O12 N8 C50 121.3(3) . .
C46 N8 C50 113.6(3) . .
C56 N9 C59 120.0(3) . .
C56 N9 C60 119.6(3) . .
C59 N9 C60 116.5(4) . .
N1 C1 N2 107.3(4) . .
N1 C1 C8 127.5(4) . .
N2 C1 C8 125.2(4) . .
N1 C2 C3 108.6(4) . .
N1 C2 C4 106.3(3) . .
C3 C2 C4 110.4(5) . .
N1 C2 C5 100.2(3) . .
C3 C2 C5 115.4(4) . .
C4 C2 C5 114.9(4) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 C7 108.9(4) . .
N2 C5 C6 106.0(4) . .
C7 C5 C6 110.8(5) . .
N2 C5 C2 102.1(3) . .
C7 C5 C2 114.6(4) . .
C6 C5 C2 113.6(5) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C13 C8 C9 117.5(4) . .
C13 C8 C1 121.8(4) . .
C9 C8 C1 120.7(4) . .
C10 C9 C8 120.5(5) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 122.1(5) . .
C9 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
N3 C11 C10 120.9(5) . .
N3 C11 C12 122.0(6) . .
C10 C11 C12 117.0(5) . .
C13 C12 C11 120.6(5) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C8 122.2(4) . .
C12 C13 H13 118.9 . .
C8 C13 H13 118.9 . .
N3 C14 H14A 109.5 . .
N3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N3 C15 H15A 109.5 . .
N3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N3 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C16 N5 107.6(3) . .
N4 C16 C23 126.6(3) . .
N5 C16 C23 125.7(3) . .
N4 C17 C19 110.0(3) . .
N4 C17 C18 105.5(3) . .
C19 C17 C18 110.2(4) . .
N4 C17 C20 100.7(3) . .
C19 C17 C20 115.1(3) . .
C18 C17 C20 114.5(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N5 C20 C22 109.0(3) . .
N5 C20 C21 106.8(3) . .
C22 C20 C21 110.9(4) . .
N5 C20 C17 100.7(3) . .
C22 C20 C17 114.7(4) . .
C21 C20 C17 113.8(4) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C28 C23 C24 117.8(3) . .
C28 C23 C16 121.3(3) . .
C24 C23 C16 120.9(3) . .
C25 C24 C23 120.4(4) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C26 121.9(4) . .
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
N6 C26 C25 121.5(4) . .
N6 C26 C27 121.4(4) . .
C25 C26 C27 117.2(4) . .
C28 C27 C26 121.1(4) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C27 C28 C23 121.6(4) . .
C27 C28 H28 119.2 . .
C23 C28 H28 119.2 . .
N6 C29 H29A 109.5 . .
N6 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N6 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N6 C30 H30A 109.5 . .
N6 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N6 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
F2 C31 F1 105.6(5) . .
F2 C31 F3 107.1(4) . .
F1 C31 F3 105.1(4) . .
F2 C31 C32 112.0(4) . .
F1 C31 C32 111.8(4) . .
F3 C31 C32 114.5(4) . .
O5 C32 C33 128.2(4) . .
O5 C32 C31 113.5(4) . .
C33 C32 C31 118.3(3) . .
C34 C33 C32 122.1(3) . .
C34 C33 H33 119.0 . .
C32 C33 H33 119.0 . .
O6 C34 C33 129.0(4) . .
O6 C34 C35 113.4(3) . .
C33 C34 C35 117.5(3) . .
F6 C35 F5 107.9(4) . .
F6 C35 F4 106.8(4) . .
F5 C35 F4 106.5(3) . .
F6 C35 C34 112.3(3) . .
F5 C35 C34 113.4(3) . .
F4 C35 C34 109.7(3) . .
F8 C36 F9 106.8(4) . .
F8 C36 F7 107.8(4) . .
F9 C36 F7 105.2(4) . .
F8 C36 C37 111.6(3) . .
F9 C36 C37 114.8(4) . .
F7 C36 C37 110.2(4) . .
O7 C37 C38 128.4(4) . .
O7 C37 C36 113.6(4) . .
C38 C37 C36 118.0(4) . .
C39 C38 C37 122.2(4) . .
C39 C38 H38 118.9 . .
C37 C38 H38 118.9 . .
O8 C39 C38 128.9(4) . .
O8 C39 C40 113.1(4) . .
C38 C39 C40 117.9(4) . .
F12 C40 F11 108.5(4) . .
F12 C40 F10 106.4(4) . .
F11 C40 F10 106.2(4) . .
F12 C40 C39 111.2(4) . .
F11 C40 C39 110.8(3) . .
F10 C40 C39 113.5(4) . .
F13 C41 F14 105.6(5) . .
F13 C41 F15 108.0(5) . .
F14 C41 F15 106.0(5) . .
F13 C41 C42 111.1(4) . .
F14 C41 C42 112.3(4) . .
F15 C41 C42 113.4(5) . .
O9 C42 C43 128.4(4) . .
O9 C42 C41 113.5(4) . .
C43 C42 C41 118.1(4) . .
C42 C43 C44 122.4(4) . .
C42 C43 H43 118.8 . .
C44 C43 H43 118.8 . .
O10 C44 C43 128.3(4) . .
O10 C44 C45 113.7(4) . .
C43 C44 C45 118.1(5) . .
F18' C45 F17 127.0(9) . .
F18' C45 F16 53.5(9) . .
F17 C45 F16 114.4(9) . .
F18' C45 F18 44.1(9) . .
F17 C45 F18 107.3(8) . .
F16 C45 F18 97.1(6) . .
F18' C45 F17' 114.4(11) . .
F17 C45 F17' 35.5(7) . .
F16 C45 F17' 138.8(7) . .
F18 C45 F17' 77.9(7) . .
F18' C45 F16' 108.1(9) . .
F17 C45 F16' 59.5(8) . .
F16 C45 F16' 61.5(6) . .
F18 C45 F16' 137.4(6) . .
F17' C45 F16' 94.6(8) . .
F18' C45 C44 116.5(8) . .
F17 C45 C44 115.7(7) . .
F16 C45 C44 109.5(6) . .
F18 C45 C44 111.2(5) . .
F17' C45 C44 110.3(6) . .
F16' C45 C44 110.7(6) . .
N7 C46 N8 107.1(3) . .
N7 C46 C53 128.3(3) . .
N8 C46 C53 124.5(3) . .
N7 C47 C49 106.8(3) . .
N7 C47 C48 108.8(3) . .
C49 C47 C48 110.6(4) . .
N7 C47 C50 101.2(3) . .
C49 C47 C50 115.2(3) . .
C48 C47 C50 113.5(4) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N8 C50 C52 107.4(4) . .
N8 C50 C51 108.6(3) . .
C52 C50 C51 109.3(4) . .
N8 C50 C47 101.1(3) . .
C52 C50 C47 115.7(3) . .
C51 C50 C47 114.1(4) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 C58 117.8(4) . .
C54 C53 C46 121.0(3) . .
C58 C53 C46 121.2(4) . .
C55 C54 C53 121.2(4) . .
C55 C54 H54 119.4 . .
C53 C54 H54 119.4 . .
C54 C55 C56 121.6(4) . .
C54 C55 H55 119.2 . .
C56 C55 H55 119.2 . .
N9 C56 C57 121.9(4) . .
N9 C56 C55 121.3(4) . .
C57 C56 C55 116.7(4) . .
C58 C57 C56 121.7(4) . .
C58 C57 H57 119.1 . .
C56 C57 H57 119.1 . .
C57 C58 C53 120.9(4) . .
C57 C58 H58 119.6 . .
C53 C58 H58 119.6 . .
N9 C59 H59A 109.5 . .
N9 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N9 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N9 C60 H60A 109.5 . .
N9 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N9 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O13 C62 C66 128.6(4) . 2
O13 C62 C61' 112.6(5) . .
C66 C62 C61' 118.0(5) 2 .
O13 C62 C61 115.2(5) . .
C66 C62 C61 115.1(5) 2 .
C61' C62 C61 21.7(4) . .
F24 C64 F23 106.9(4) . .
F24 C64 F22 106.4(4) . .
F23 C64 F22 104.8(4) . .
F24 C64 C65 114.9(4) . .
F23 C64 C65 111.5(4) . .
F22 C64 C65 111.7(3) . .
O14 C65 C66 128.5(4) . .
O14 C65 C64 114.4(4) . .
C66 C65 C64 117.0(4) . .
C62 C66 C65 122.1(4) 2 .
C62 C66 H66 118.9 2 .
C65 C66 H66 118.9 . .
F26 C67 F27 106.2(5) . .
F26 C67 F25 104.6(6) . .
F27 C67 F25 105.7(5) . .
F26 C67 C68 111.9(4) . .
F27 C67 C68 115.8(5) . .
F25 C67 C68 111.9(4) . .
O15 C68 C69 128.2(4) . .
O15 C68 C67 113.8(4) . .
C69 C68 C67 118.1(4) . .
C68 C69 C68 121.8(5) . 2
C68 C69 H69 119.1 . .
C68 C69 H69 119.1 2 .
C71 C70 H70A 109.5 . .
C71 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C71 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 C71 C70 115.7(9) . .
C72 C71 H71A 108.4 . .
C70 C71 H71A 108.4 . .
C72 C71 H71B 108.4 . .
C70 C71 H71B 108.4 . .
H71A C71 H71B 107.4 . .
C71 C72 C73 121.5(10) . .
C71 C72 C73' 116.5(10) . .
C73 C72 C73' 5.0(12) . .
C71 C72 H72A 109.7 . .
C73 C72 H72A 109.9 . .
C73' C72 H72A 113.1 . .
C71 C72 H72B 104.6 . .
C73 C72 H72B 103.5 . .
C73' C72 H72B 105.6 . .
H72A C72 H72B 106.4 . .
C71 C72 H72C 110.0 . .
C73 C72 H72C 107.5 . .
C73' C72 H72C 110.6 . .
H72A C72 H72C 3.0 . .
H72B C72 H72C 109.0 . .
C71 C72 H72D 104.9 . .
C73 C72 H72D 105.3 . .
C73' C72 H72D 107.5 . .
H72A C72 H72D 103.9 . .
H72B C72 H72D 2.6 . .
H72C C72 H72D 106.6 . .
C72 C73 C74 112.6(10) . .
C72 C73 H73A 109.1 . .
C74 C73 H73A 109.1 . .
C72 C73 H73B 109.1 . .
C74 C73 H73B 109.1 . .
H73A C73 H73B 107.8 . .
C75 C74 C73 109.4(9) . .
C75 C74 H74A 109.8 . .
C73 C74 H74A 109.8 . .
C75 C74 H74B 109.8 . .
C73 C74 H74B 109.8 . .
H74A C74 H74B 108.2 . .
C74 C75 C76 108.2(9) . .
C74 C75 H75A 110.1 . .
C76 C75 H75A 110.1 . .
C74 C75 H75B 110.1 . .
C76 C75 H75B 110.1 . .
H75A C75 H75B 108.4 . .
C72 C73' C74' 109.0(9) . .
C72 C73' H73C 109.9 . .
C74' C73' H73C 109.9 . .
C72 C73' H73D 109.9 . .
C74' C73' H73D 109.9 . .
H73C C73' H73D 108.3 . .
C75' C74' C73' 111.2(10) . .
C75' C74' H74C 109.4 . .
C73' C74' H74C 109.4 . .
C75' C74' H74D 109.4 . .
C73' C74' H74D 109.4 . .
H74C C74' H74D 108.0 . .
C74' C75' C76' 111.5(10) . .
C74' C75' H75C 109.3 . .
C76' C75' H75C 109.3 . .
C74' C75' H75D 109.3 . .
C76' C75' H75D 109.3 . .
H75C C75' H75D 108.0 . .
C75' C76' H76D 109.5 . .
C75' C76' H76E 109.5 . .
H76D C76' H76E 109.5 . .
C75' C76' H76F 109.5 . .
H76D C76' H76F 109.5 . .
H76E C76' H76F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O1 2.439(3) .
La1 O3 2.454(3) .
La1 O6 2.472(2) .
La1 O9 2.478(3) .
La1 O8 2.517(2) .
La1 O10 2.517(3) .
La1 O7 2.523(3) .
La1 O5 2.541(3) .
La2 O11 2.466(2) 2
La2 O11 2.466(2) .
La2 O14 2.491(3) .
La2 O14 2.491(3) 2
La2 O15 2.520(3) .
La2 O13 2.520(2) .
La2 O15 2.520(3) 2
La2 O13 2.520(3) 2
F1 C31 1.321(6) .
F2 C31 1.289(6) .
F3 C31 1.325(5) .
F4 C35 1.336(5) .
F5 C35 1.327(5) .
F6 C35 1.322(5) .
F7 C36 1.331(6) .
F8 C36 1.316(5) .
F9 C36 1.326(5) .
F10 C40 1.334(5) .
F11 C40 1.323(6) .
F12 C40 1.313(5) .
F13 C41 1.318(7) .
F14 C41 1.320(6) .
F15 C41 1.327(6) .
F16 C45 1.393(9) .
F17 C45 1.193(11) .
F18 C45 1.393(9) .
F16' C45 1.415(11) .
F17' C45 1.414(13) .
F18' C45 1.138(11) .
C61 F19 1.336(9) .
C61 F21 1.339(9) .
C61 F20 1.348(9) .
C61 C62 1.585(13) .
C61' F19' 1.332(8) .
C61' F20' 1.339(9) .
C61' F21' 1.340(8) .
C61' C62 1.507(11) .
F22 C64 1.332(5) .
F23 C64 1.328(6) .
F24 C64 1.323(5) .
F25 C67 1.307(6) .
F26 C67 1.289(7) .
F27 C67 1.297(6) .
O1 N1 1.316(4) .
O2 N2 1.287(5) .
O3 N4 1.311(4) .
O4 N5 1.278(4) .
O5 C32 1.256(5) .
O6 C34 1.258(4) .
O7 C37 1.255(5) .
O8 C39 1.252(5) .
O9 C42 1.250(5) .
O10 C44 1.246(5) .
O11 N7 1.322(4) .
O12 N8 1.272(4) .
O13 C62 1.259(5) .
O14 C65 1.253(5) .
O15 C68 1.263(5) .
N1 C1 1.326(5) .
N1 C2 1.506(5) .
N2 C1 1.379(5) .
N2 C5 1.491(6) .
N3 C11 1.388(7) .
N3 C14 1.449(9) .
N3 C15 1.457(9) .
N4 C16 1.336(5) .
N4 C17 1.509(5) .
N5 C16 1.369(5) .
N5 C20 1.508(5) .
N6 C26 1.377(5) .
N6 C29 1.453(6) .
N6 C30 1.465(6) .
N7 C46 1.333(5) .
N7 C47 1.503(5) .
N8 C46 1.380(5) .
N8 C50 1.496(5) .
N9 C56 1.379(5) .
N9 C59 1.451(5) .
N9 C60 1.461(5) .
C1 C8 1.463(6) .
C2 C3 1.521(6) .
C2 C4 1.526(7) .
C2 C5 1.554(7) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C7 1.529(7) .
C5 C6 1.536(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C13 1.393(6) .
C8 C9 1.415(6) .
C9 C10 1.381(7) .
C9 H9 0.9500 .
C10 C11 1.405(9) .
C10 H10 0.9500 .
C11 C12 1.415(8) .
C12 C13 1.383(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C23 1.462(5) .
C17 C19 1.515(6) .
C17 C18 1.536(6) .
C17 C20 1.557(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.517(6) .
C20 C21 1.530(6) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.402(5) .
C23 C24 1.414(5) .
C24 C25 1.386(5) .
C24 H24 0.9500 .
C25 C26 1.410(6) .
C25 H25 0.9500 .
C26 C27 1.410(6) .
C27 C28 1.383(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.532(6) .
C32 C33 1.402(6) .
C33 C34 1.385(6) .
C33 H33 0.9500 .
C34 C35 1.545(5) .
C36 C37 1.537(6) .
C37 C38 1.401(6) .
C38 C39 1.391(6) .
C38 H38 0.9500 .
C39 C40 1.543(5) .
C41 C42 1.541(7) .
C42 C43 1.393(7) .
C43 C44 1.395(7) .
C43 H43 0.9500 .
C44 C45 1.541(7) .
C46 C53 1.450(6) .
C47 C49 1.520(6) .
C47 C48 1.531(6) .
C47 C50 1.574(6) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C52 1.516(6) .
C50 C51 1.535(5) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.405(5) .
C53 C58 1.407(5) .
C54 C55 1.377(6) .
C54 H54 0.9500 .
C55 C56 1.414(5) .
C55 H55 0.9500 .
C56 C57 1.411(5) .
C57 C58 1.383(6) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C62 C66 1.391(6) 2
C64 C65 1.532(6) .
C65 C66 1.395(6) .
C66 C62 1.391(6) 2
C66 H66 0.9500 .
C67 C68 1.526(6) .
C68 C69 1.396(5) .
C69 C68 1.396(5) 2
C69 H69 0.9500 .
C70 C71 1.544(10) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.426(12) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.492(10) .
C72 C73' 1.517(9) .
C72 H72A 0.9677 .
C72 H72B 0.9700 .
C72 H72C 0.9676 .
C72 H72D 0.9702 .
C73 C74 1.544(10) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.529(10) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.546(11) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C73' C74' 1.524(10) .
C73' H73C 0.9900 .
C73' H73D 0.9900 .
C74' C75' 1.518(10) .
C74' H74C 0.9900 .
C74' H74D 0.9900 .
C75' C76' 1.534(11) .
C75' H75C 0.9900 .
C75' H75D 0.9900 .
C76' H76D 0.9800 .
C76' H76E 0.9800 .
C76' H76F 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 La1 O1 N1 -173.6(3) . .
O6 La1 O1 N1 -64.2(3) . .
O9 La1 O1 N1 72.4(3) . .
O8 La1 O1 N1 145.3(3) . .
O10 La1 O1 N1 10.1(3) . .
O7 La1 O1 N1 -143.0(3) . .
O5 La1 O1 N1 -10.5(4) . .
O1 La1 O3 N4 -176.7(3) . .
O6 La1 O3 N4 77.4(3) . .
O9 La1 O3 N4 -57.8(3) . .
O8 La1 O3 N4 -134.9(3) . .
O10 La1 O3 N4 -3.0(4) . .
O7 La1 O3 N4 151.7(3) . .
O5 La1 O3 N4 13.3(3) . .
O1 La1 O5 C32 -48.6(4) . .
O3 La1 O5 C32 120.5(4) . .
O6 La1 O5 C32 10.8(4) . .
O9 La1 O5 C32 -142.7(4) . .
O8 La1 O5 C32 165.1(3) . .
O10 La1 O5 C32 -69.2(4) . .
O7 La1 O5 C32 70.5(4) . .
O1 La1 O6 C34 139.2(4) . .
O3 La1 O6 C34 -77.7(4) . .
O9 La1 O6 C34 24.9(4) . .
O8 La1 O6 C34 -154.9(3) . .
O10 La1 O6 C34 66.5(4) . .
O7 La1 O6 C34 -145.2(4) . .
O5 La1 O6 C34 -11.2(4) . .
O1 La1 O7 C37 -97.2(3) . .
O3 La1 O7 C37 63.1(3) . .
O6 La1 O7 C37 169.3(3) . .
O9 La1 O7 C37 2.1(4) . .
O8 La1 O7 C37 -16.2(3) . .
O10 La1 O7 C37 -139.2(3) . .
O5 La1 O7 C37 113.9(3) . .
O1 La1 O8 C39 96.7(3) . .
O3 La1 O8 C39 -58.0(3) . .
O6 La1 O8 C39 27.2(4) . .
O9 La1 O8 C39 -152.7(4) . .
O10 La1 O8 C39 154.1(3) . .
O7 La1 O8 C39 16.9(3) . .
O5 La1 O8 C39 -102.4(3) . .
O1 La1 O9 C42 -78.6(4) . .
O3 La1 O9 C42 136.1(4) . .
O6 La1 O9 C42 29.3(4) . .
O8 La1 O9 C42 -150.8(4) . .
O10 La1 O9 C42 -13.9(4) . .
O7 La1 O9 C42 -168.3(3) . .
O5 La1 O9 C42 64.7(4) . .
O1 La1 O10 C44 129.3(4) . .
O3 La1 O10 C44 -46.6(4) . .
O6 La1 O10 C44 -135.4(4) . .
O9 La1 O10 C44 13.9(4) . .
O8 La1 O10 C44 70.4(4) . .
O7 La1 O10 C44 171.9(3) . .
O5 La1 O10 C44 -62.8(4) . .
O11 La2 O11 N7 179.2(3) 2 .
O14 La2 O11 N7 67.9(3) . .
O14 La2 O11 N7 -71.2(3) 2 .
O15 La2 O11 N7 144.0(3) . .
O13 La2 O11 N7 -6.4(3) . .
O15 La2 O11 N7 -145.5(3) 2 .
O13 La2 O11 N7 7.3(4) 2 .
O11 La2 O13 C62 46.8(4) 2 .
O11 La2 O13 C62 -128.9(4) . .
O14 La2 O13 C62 133.7(4) . .
O14 La2 O13 C62 -21.4(3) 2 .
O15 La2 O13 C62 -174.1(3) . .
O15 La2 O13 C62 -74.1(4) 2 .
O13 La2 O13 C62 60.6(3) 2 .
O11 La2 O14 C65 83.6(3) 2 .
O11 La2 O14 C65 -124.9(3) . .
O14 La2 O14 C65 -19.4(3) 2 .
O15 La2 O14 C65 158.3(3) . .
O13 La2 O14 C65 -55.2(3) . .
O15 La2 O14 C65 164.5(3) 2 .
O13 La2 O14 C65 17.8(3) 2 .
O11 La2 O15 C68 -81.6(3) 2 .
O11 La2 O15 C68 81.1(3) . .
O14 La2 O15 C68 176.2(4) . .
O14 La2 O15 C68 -6.5(4) 2 .
O13 La2 O15 C68 124.4(3) . .
O15 La2 O15 C68 0.0(3) 2 .
O13 La2 O15 C68 -133.9(3) 2 .
La1 O1 N1 C1 -76.7(5) . .
La1 O1 N1 C2 110.0(4) . .
La1 O3 N4 C16 -81.2(5) . .
La1 O3 N4 C17 109.9(4) . .
La2 O11 N7 C46 83.0(5) . .
La2 O11 N7 C47 -103.9(4) . .
O1 N1 C1 N2 -179.5(3) . .
C2 N1 C1 N2 -5.9(4) . .
O1 N1 C1 C8 -0.4(6) . .
C2 N1 C1 C8 173.2(4) . .
O2 N2 C1 N1 178.4(4) . .
C5 N2 C1 N1 -7.4(5) . .
O2 N2 C1 C8 -0.7(6) . .
C5 N2 C1 C8 173.5(4) . .
O1 N1 C2 C3 -49.1(5) . .
C1 N1 C2 C3 136.9(4) . .
O1 N1 C2 C4 69.7(4) . .
C1 N1 C2 C4 -104.3(4) . .
O1 N1 C2 C5 -170.4(3) . .
C1 N1 C2 C5 15.6(4) . .
O2 N2 C5 C7 -47.4(6) . .
C1 N2 C5 C7 138.2(4) . .
O2 N2 C5 C6 71.9(5) . .
C1 N2 C5 C6 -102.6(5) . .
O2 N2 C5 C2 -168.9(4) . .
C1 N2 C5 C2 16.6(5) . .
N1 C2 C5 N2 -17.5(4) . .
C3 C2 C5 N2 -133.9(4) . .
C4 C2 C5 N2 95.9(4) . .
N1 C2 C5 C7 -135.1(5) . .
C3 C2 C5 C7 108.6(6) . .
C4 C2 C5 C7 -21.6(6) . .
N1 C2 C5 C6 96.1(5) . .
C3 C2 C5 C6 -20.3(6) . .
C4 C2 C5 C6 -150.4(5) . .
N1 C1 C8 C13 -25.4(6) . .
N2 C1 C8 C13 153.5(4) . .
N1 C1 C8 C9 154.1(4) . .
N2 C1 C8 C9 -27.0(6) . .
C13 C8 C9 C10 -2.1(6) . .
C1 C8 C9 C10 178.4(4) . .
C8 C9 C10 C11 0.9(7) . .
C14 N3 C11 C10 9.0(8) . .
C15 N3 C11 C10 171.9(5) . .
C14 N3 C11 C12 -171.8(5) . .
C15 N3 C11 C12 -8.8(8) . .
C9 C10 C11 N3 -179.3(4) . .
C9 C10 C11 C12 1.3(7) . .
N3 C11 C12 C13 178.3(4) . .
C10 C11 C12 C13 -2.4(7) . .
C11 C12 C13 C8 1.3(7) . .
C9 C8 C13 C12 1.0(6) . .
C1 C8 C13 C12 -179.5(4) . .
O3 N4 C16 N5 -178.1(3) . .
C17 N4 C16 N5 -8.7(4) . .
O3 N4 C16 C23 -0.3(6) . .
C17 N4 C16 C23 169.1(4) . .
O4 N5 C16 N4 177.1(4) . .
C20 N5 C16 N4 -7.1(4) . .
O4 N5 C16 C23 -0.8(6) . .
C20 N5 C16 C23 175.1(4) . .
O3 N4 C17 C19 -48.3(5) . .
C16 N4 C17 C19 141.5(4) . .
O3 N4 C17 C18 70.5(4) . .
C16 N4 C17 C18 -99.7(4) . .
O3 N4 C17 C20 -170.1(3) . .
C16 N4 C17 C20 19.6(4) . .
O4 N5 C20 C22 -44.4(5) . .
C16 N5 C20 C22 139.6(4) . .
O4 N5 C20 C21 75.5(5) . .
C16 N5 C20 C21 -100.5(4) . .
O4 N5 C20 C17 -165.4(3) . .
C16 N5 C20 C17 18.6(4) . .
N4 C17 C20 N5 -20.8(4) . .
C19 C17 C20 N5 -139.0(4) . .
C18 C17 C20 N5 91.8(4) . .
N4 C17 C20 C22 -137.6(4) . .
C19 C17 C20 C22 104.2(4) . .
C18 C17 C20 C22 -25.0(5) . .
N4 C17 C20 C21 93.1(4) . .
C19 C17 C20 C21 -25.1(5) . .
C18 C17 C20 C21 -154.3(4) . .
N4 C16 C23 C28 -26.7(6) . .
N5 C16 C23 C28 150.7(4) . .
N4 C16 C23 C24 154.6(4) . .
N5 C16 C23 C24 -28.0(6) . .
C28 C23 C24 C25 -1.2(6) . .
C16 C23 C24 C25 177.5(4) . .
C23 C24 C25 C26 -0.7(6) . .
C29 N6 C26 C25 16.2(6) . .
C30 N6 C26 C25 173.8(4) . .
C29 N6 C26 C27 -164.6(4) . .
C30 N6 C26 C27 -7.0(6) . .
C24 C25 C26 N6 -178.1(4) . .
C24 C25 C26 C27 2.6(6) . .
N6 C26 C27 C28 178.1(4) . .
C25 C26 C27 C28 -2.6(6) . .
C26 C27 C28 C23 0.8(6) . .
C24 C23 C28 C27 1.2(6) . .
C16 C23 C28 C27 -177.5(4) . .
La1 O5 C32 C33 -8.9(7) . .
La1 O5 C32 C31 170.2(3) . .
F2 C31 C32 O5 -59.2(6) . .
F1 C31 C32 O5 59.1(5) . .
F3 C31 C32 O5 178.6(4) . .
F2 C31 C32 C33 120.0(5) . .
F1 C31 C32 C33 -121.6(5) . .
F3 C31 C32 C33 -2.2(6) . .
O5 C32 C33 C34 0.3(7) . .
C31 C32 C33 C34 -178.8(4) . .
La1 O6 C34 C33 9.7(7) . .
La1 O6 C34 C35 -167.2(3) . .
C32 C33 C34 O6 -0.4(7) . .
C32 C33 C34 C35 176.4(4) . .
O6 C34 C35 F6 -36.7(5) . .
C33 C34 C35 F6 146.1(4) . .
O6 C34 C35 F5 -159.3(4) . .
C33 C34 C35 F5 23.5(6) . .
O6 C34 C35 F4 81.8(4) . .
C33 C34 C35 F4 -95.4(4) . .
La1 O7 C37 C38 12.3(6) . .
La1 O7 C37 C36 -167.5(2) . .
F8 C36 C37 O7 60.8(5) . .
F9 C36 C37 O7 -177.6(4) . .
F7 C36 C37 O7 -59.0(5) . .
F8 C36 C37 C38 -119.0(4) . .
F9 C36 C37 C38 2.6(6) . .
F7 C36 C37 C38 121.2(4) . .
O7 C37 C38 C39 1.9(6) . .
C36 C37 C38 C39 -178.3(4) . .
La1 O8 C39 C38 -13.7(6) . .
La1 O8 C39 C40 164.9(3) . .
C37 C38 C39 O8 -1.2(7) . .
C37 C38 C39 C40 -179.7(4) . .
O8 C39 C40 F12 49.0(5) . .
C38 C39 C40 F12 -132.2(4) . .
O8 C39 C40 F11 -71.7(5) . .
C38 C39 C40 F11 107.1(5) . .
O8 C39 C40 F10 168.9(4) . .
C38 C39 C40 F10 -12.3(5) . .
La1 O9 C42 C43 11.4(7) . .
La1 O9 C42 C41 -166.5(3) . .
F13 C41 C42 O9 76.8(6) . .
F14 C41 C42 O9 -41.2(6) . .
F15 C41 C42 O9 -161.3(5) . .
F13 C41 C42 C43 -101.3(6) . .
F14 C41 C42 C43 140.7(5) . .
F15 C41 C42 C43 20.6(7) . .
O9 C42 C43 C44 0.3(8) . .
C41 C42 C43 C44 178.1(5) . .
La1 O10 C44 C43 -11.6(7) . .
La1 O10 C44 C45 168.9(3) . .
C42 C43 C44 O10 0.0(8) . .
C42 C43 C44 C45 179.6(5) . .
O10 C44 C45 F18' -79.1(13) . .
C43 C44 C45 F18' 101.3(13) . .
O10 C44 C45 F17 91.7(10) . .
C43 C44 C45 F17 -87.9(10) . .
O10 C44 C45 F16 -137.2(7) . .
C43 C44 C45 F16 43.2(8) . .
O10 C44 C45 F18 -31.0(7) . .
C43 C44 C45 F18 149.4(6) . .
O10 C44 C45 F17' 53.5(9) . .
C43 C44 C45 F17' -126.1(8) . .
O10 C44 C45 F16' 156.8(7) . .
C43 C44 C45 F16' -22.8(9) . .
O11 N7 C46 N8 178.1(3) . .
C47 N7 C46 N8 4.6(4) . .
O11 N7 C46 C53 -0.4(6) . .
C47 N7 C46 C53 -173.9(4) . .
O12 N8 C46 N7 -177.9(4) . .
C50 N8 C46 N7 6.2(4) . .
O12 N8 C46 C53 0.7(6) . .
C50 N8 C46 C53 -175.2(4) . .
O11 N7 C47 C49 -65.4(4) . .
C46 N7 C47 C49 108.5(4) . .
O11 N7 C47 C48 54.0(5) . .
C46 N7 C47 C48 -132.2(4) . .
O11 N7 C47 C50 173.7(3) . .
C46 N7 C47 C50 -12.5(4) . .
O12 N8 C50 C52 -67.8(5) . .
C46 N8 C50 C52 108.3(4) . .
O12 N8 C50 C51 50.3(5) . .
C46 N8 C50 C51 -133.6(4) . .
O12 N8 C50 C47 170.6(4) . .
C46 N8 C50 C47 -13.3(4) . .
N7 C47 C50 N8 14.0(4) . .
C49 C47 C50 N8 -100.7(4) . .
C48 C47 C50 N8 130.3(4) . .
N7 C47 C50 C52 -101.6(4) . .
C49 C47 C50 C52 143.7(4) . .
C48 C47 C50 C52 14.8(5) . .
N7 C47 C50 C51 130.4(3) . .
C49 C47 C50 C51 15.6(5) . .
C48 C47 C50 C51 -113.3(4) . .
N7 C46 C53 C54 -148.8(4) . .
N8 C46 C53 C54 33.0(6) . .
N7 C46 C53 C58 31.5(6) . .
N8 C46 C53 C58 -146.7(4) . .
C58 C53 C54 C55 0.7(5) . .
C46 C53 C54 C55 -179.0(4) . .
C53 C54 C55 C56 1.0(6) . .
C59 N9 C56 C57 -7.9(6) . .
C60 N9 C56 C57 -164.9(4) . .
C59 N9 C56 C55 173.3(4) . .
C60 N9 C56 C55 16.3(5) . .
C54 C55 C56 N9 177.2(4) . .
C54 C55 C56 C57 -1.7(6) . .
N9 C56 C57 C58 -178.1(3) . .
C55 C56 C57 C58 0.7(5) . .
C56 C57 C58 C53 0.9(6) . .
C54 C53 C58 C57 -1.6(5) . .
C46 C53 C58 C57 178.1(3) . .
La2 O13 C62 C66 19.8(6) . 2
La2 O13 C62 C61' -171.3(4) . .
La2 O13 C62 C61 -147.7(4) . .
F19' C61' C62 O13 -76.4(7) . .
F20' C61' C62 O13 161.2(6) . .
F21' C61' C62 O13 42.6(8) . .
F19' C61' C62 C66 93.8(7) . 2
F20' C61' C62 C66 -28.6(9) . 2
F21' C61' C62 C66 -147.2(6) . 2
F19' C61' C62 C61 -178(2) . .
F20' C61' C62 C61 59.5(15) . .
F21' C61' C62 C61 -59.2(15) . .
F19 C61 C62 O13 79.6(8) . .
F21 C61 C62 O13 -41.4(10) . .
F20 C61 C62 O13 -159.5(7) . .
F19 C61 C62 C66 -89.6(8) . 2
F21 C61 C62 C66 149.4(7) . 2
F20 C61 C62 C66 31.3(9) . 2
F19 C61 C62 C61' 168(2) . .
F21 C61 C62 C61' 46.6(14) . .
F20 C61 C62 C61' -71.5(16) . .
La2 O14 C65 C66 -11.6(6) . .
La2 O14 C65 C64 166.5(2) . .
F24 C64 C65 O14 168.4(4) . .
F23 C64 C65 O14 46.5(5) . .
F22 C64 C65 O14 -70.3(5) . .
F24 C64 C65 C66 -13.3(6) . .
F23 C64 C65 C66 -135.1(4) . .
F22 C64 C65 C66 108.1(4) . .
O14 C65 C66 C62 -3.4(6) . 2
C64 C65 C66 C62 178.5(4) . 2
La2 O15 C68 C69 0.0(6) . .
La2 O15 C68 C67 -179.8(3) . .
F26 C67 C68 O15 -58.3(6) . .
F27 C67 C68 O15 179.8(4) . .
F25 C67 C68 O15 58.7(6) . .
F26 C67 C68 C69 121.9(5) . .
F27 C67 C68 C69 0.0(7) . .
F25 C67 C68 C69 -121.1(5) . .
O15 C68 C69 C68 0.0(3) . 2
C67 C68 C69 C68 179.7(4) . 2
C70 C71 C72 C73 179.2(14) . .
C70 C71 C72 C73' 179.4(9) . .
C71 C72 C73 C74 157.8(13) . .
C73' C72 C73 C74 157(16) . .
C72 C73 C74 C75 -117(3) . .
C73 C74 C75 C76 -31(3) . .
C71 C72 C73' C74' 86.0(16) . .
C73 C72 C73' C74' -95(15) . .
C72 C73' C74' C75' 170.9(13) . .
C73' C74' C75' C76' 67(2) . .
