#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:46:37 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061074.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_7061074
loop_
_publ_author_name
'Horniichuk, Oleksandr Ye.'
'Trush, Victor A.'
'Kariaka, Nataliia S.'
'Shishkina, Svitlana V.'
'Dyakonenko, Viktoriya V.'
'Severinovskaya, Olga V.'
'Gawryszewska, Paula'
'Domasevitch, Kostiantyn V.'
'Watras, Adam'
'Amirkhanov, Vladimir M.'
_publ_section_title
;
 Novel quadruple-stranded heterometallic Ln2Na complexes hosting sodium
 ions inside the cryptand-like cavity
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22361
_journal_page_last               22368
_journal_paper_doi               10.1039/D1NJ04353F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C36 H54 F24 La2 N8 Na2 O35 P8'
_chemical_formula_weight         2186.43
_chemical_name_systematic
'Disodium tetrakis-[(N,N'-bis(dimethoxyphosphoryl)hexafluoroglutaramido)]-aqua-Dilanthanum(III) Dihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.654(6)
_cell_angle_beta                 103.976(6)
_cell_angle_gamma                109.378(5)
_cell_formula_units_Z            1
_cell_length_a                   12.3617(9)
_cell_length_b                   12.7385(9)
_cell_length_c                   14.0359(12)
_cell_measurement_reflns_used    16894
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.135
_cell_measurement_theta_min      1.983
_cell_volume                     1884.6(3)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe Image plate diffraction system IPDS-2T'
_diffrn_measurement_method       'φ oscillation scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16891
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.135
_diffrn_reflns_theta_min         1.983
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.6430
_exptl_absorpt_correction_T_min  0.5974
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_description       prism
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         8230
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0580P)²+1.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6755
_reflns_number_total             8230
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04353f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7061074--7061076.cif.'
_cod_database_code               7061074
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.732
_shelx_estimated_absorpt_t_max   0.761
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.06048(2) 0.01233(2) 0.21675(3) 0.04034(9) Uani 0.93 1 d . . P . .
La1A La 0.0757(3) 0.0230(3) 0.2624(3) 0.0256(8) Uiso 0.07 1 d . . P . .
P1 P 0.34985(16) -0.02133(19) 0.30324(14) 0.0430(4) Uani 0.5 1 d . U P A -1
P2 P 0.0304(2) -0.2277(2) -0.37369(16) 0.0577(6) Uani 0.5 1 d . U P A -1
P3 P 0.2364(2) 0.32562(19) 0.38642(16) 0.0543(5) Uani 0.5 1 d . U P A -1
P4 P 0.19700(19) 0.2038(2) -0.25068(16) 0.0568(5) Uani 0.5 1 d . U P A -1
O1 O 0.2662(4) 0.0365(5) 0.3190(4) 0.0439(11) Uani 0.5 1 d . . P A -1
O2 O 0.1339(6) -0.1132(6) 0.0973(4) 0.0464(14) Uani 0.5 1 d . . P A -1
O3 O 0.3584(11) -0.0910(11) 0.3779(10) 0.063(3) Uani 0.5 1 d D U P A -1
O4 O 0.4864(5) 0.0720(6) 0.3393(4) 0.0557(14) Uani 0.5 1 d D U P A -1
O5 O -0.0653(6) -0.1871(6) -0.3618(5) 0.0568(15) Uani 0.5 1 d . . P A -1
O6 O 0.104(2) -0.0718(19) -0.1519(15) 0.048(3) Uani 0.5 1 d D U P A -1
O7 O 0.0831(8) -0.1732(10) -0.4559(6) 0.0620(19) Uani 0.5 1 d D U P A -1
O8 O -0.0178(8) -0.3652(6) -0.4305(5) 0.081(2) Uani 0.5 1 d D . P A -1
O9 O 0.1350(7) 0.2086(5) 0.3521(5) 0.0561(16) Uani 0.5 1 d . . P A -1
O10 O 0.2096(10) 0.1700(9) 0.1721(9) 0.0429(19) Uani 0.5 1 d . . P A -1
O11 O 0.3215(10) 0.3967(11) 0.4980(8) 0.054(3) Uani 0.25 1 d D U P A -1
O12 O 0.1387(18) 0.3960(13) 0.3767(14) 0.073(5) Uani 0.25 1 d D U P A -1
O11B O 0.3229(12) 0.3036(11) 0.4900(9) 0.056(3) Uani 0.25 1 d D U P B -2
O12B O 0.2334(13) 0.4373(10) 0.4449(10) 0.057(3) Uani 0.25 1 d D . P C -2
O13 O 0.0975(5) 0.0806(6) -0.2918(4) 0.0557(14) Uani 0.5 1 d . . P A -1
O14 O 0.0910(7) 0.1763(7) -0.0777(7) 0.0507(17) Uani 0.5 1 d . . P A -1
O15 O 0.1576(14) 0.2659(10) -0.3308(9) 0.096(4) Uani 0.5 1 d D U P A -1
O16 O 0.3233(7) 0.2145(10) -0.2583(6) 0.091(3) Uani 0.5 1 d D U P A -1
N1 N 0.3178(7) -0.1125(8) 0.1855(7) 0.0460(18) Uani 0.5 1 d . . P A -1
N2 N 0.1483(17) -0.1912(14) -0.2738(16) 0.067(5) Uani 0.5 1 d . . P A -1
N3 N 0.3169(9) 0.3532(8) 0.3135(7) 0.053(2) Uani 0.5 1 d . . P A -1
N4 N 0.2294(7) 0.2945(8) -0.1342(6) 0.0539(17) Uani 0.5 1 d . . P A -1
F1 F 0.2285(5) -0.3283(5) 0.0272(4) 0.0627(13) Uani 0.5 1 d . . P A -1
F2 F 0.096(2) -0.280(3) -0.0677(19) 0.055(5) Uani 0.5 1 d . . P A -1
F3 F 0.4145(4) -0.1590(5) 0.0108(4) 0.0647(14) Uani 0.5 1 d . . P A -1
F4 F 0.2741(5) -0.2921(5) -0.1390(4) 0.0632(14) Uani 0.5 1 d . . P A -1
F5 F 0.3799(5) -0.0658(6) -0.1335(5) 0.0766(16) Uani 0.5 1 d . . P A -1
F6 F 0.3143(10) -0.0010(9) -0.0060(8) 0.059(2) Uani 0.5 1 d . . P A -1
F7 F 0.4934(4) 0.3770(5) 0.2267(4) 0.0606(13) Uani 0.5 1 d . . P A -1
F8 F 0.3604(15) 0.2329(12) 0.0766(10) 0.051(3) Uani 0.5 1 d . . P A -1
F9 F 0.3776(6) 0.5160(4) 0.1962(4) 0.0696(15) Uani 0.5 1 d . . P A -1
F10 F 0.4359(5) 0.4490(5) 0.0687(4) 0.0680(15) Uani 0.5 1 d . . P A -1
F11 F 0.2247(6) 0.4755(5) 0.0130(5) 0.0776(16) Uani 0.5 1 d . . P A -1
F12 F 0.1481(18) 0.354(2) 0.0925(16) 0.071(5) Uani 0.5 1 d . . P A -1
C1 C 0.2183(13) -0.1431(13) 0.1021(12) 0.037(3) Uani 0.5 1 d . . P A -1
C2 C 0.169(2) -0.1224(19) -0.179(2) 0.039(4) Uani 0.5 1 d D . P A -1
C3 C 0.2111(7) -0.2373(6) 0.0033(6) 0.0419(15) Uani 0.5 1 d . . P A -1
C4 C 0.300(4) -0.185(4) -0.043(3) 0.062(10) Uani 0.5 1 d . . P A -1
C5 C 0.2892(7) -0.0960(7) -0.0941(6) 0.0479(17) Uani 0.5 1 d . . P A -1
C6 C 0.416(3) -0.174(3) 0.390(3) 0.155(14) Uani 0.5 1 d D U P A -1
H6A H 0.4013 -0.2002 0.4469 0.233 Uiso 0.5 1 calc R U P A -1
H6B H 0.3797 -0.2429 0.3237 0.233 Uiso 0.5 1 calc R U P A -1
H6C H 0.5041 -0.1326 0.4060 0.233 Uiso 0.5 1 calc R U P A -1
C7 C 0.5154(10) 0.1572(11) 0.2894(10) 0.073(3) Uani 0.5 1 d D U P A -1
H7A H 0.6037 0.2086 0.3206 0.110 Uiso 0.5 1 calc R U P A -1
H7B H 0.4930 0.1151 0.2139 0.110 Uiso 0.5 1 calc R U P A -1
H7C H 0.4696 0.2062 0.2995 0.110 Uiso 0.5 1 calc R U P A -1
C8 C 0.1857(11) -0.1943(13) -0.4799(9) 0.072(3) Uani 0.5 1 d D U P A -1
H8A H 0.2066 -0.1566 -0.5297 0.108 Uiso 0.5 1 calc R U P A -1
H8B H 0.2573 -0.1598 -0.4147 0.108 Uiso 0.5 1 calc R U P A -1
H8C H 0.1614 -0.2804 -0.5111 0.108 Uiso 0.5 1 calc R U P A -1
C9 C -0.0500(19) -0.4449(13) -0.3731(13) 0.116(5) Uani 0.5 1 d D . P A -1
H9A H -0.0785 -0.5278 -0.4198 0.174 Uiso 0.5 1 calc R U P A -1
H9B H 0.0224 -0.4246 -0.3123 0.174 Uiso 0.5 1 calc R U P A -1
H9C H -0.1154 -0.4359 -0.3486 0.174 Uiso 0.5 1 calc R U P A -1
C10 C 0.2911(15) 0.2746(15) 0.2189(15) 0.036(3) Uani 0.5 1 d . . P A -1
C11 C 0.186(3) 0.272(3) -0.063(2) 0.052(7) Uani 0.5 1 d . . P A -1
C12 C 0.3736(6) 0.3239(7) 0.1600(5) 0.0432(16) Uani 0.5 1 d . . P A -1
C13 C 0.351(3) 0.415(3) 0.113(2) 0.050(6) Uani 0.5 1 d . . P A -1
C14 C 0.2238(8) 0.3783(7) 0.0352(6) 0.0497(18) Uani 0.5 1 d . . P A -1
C15 C 0.413(5) 0.348(5) 0.523(4) 0.100(16) Uani 0.25 1 d D U P A -1
H15A H 0.4695 0.3932 0.5955 0.149 Uiso 0.25 1 calc R U P A -1
H15B H 0.3707 0.2637 0.5136 0.149 Uiso 0.25 1 calc R U P A -1
H15C H 0.4589 0.3532 0.4748 0.149 Uiso 0.25 1 calc R U P A -1
C16 C 0.199(3) 0.513(2) 0.375(3) 0.080(8) Uani 0.25 1 d D U P A -1
H16A H 0.1417 0.5510 0.3691 0.120 Uiso 0.25 1 calc R U P A -1
H16B H 0.2706 0.5617 0.4396 0.120 Uiso 0.25 1 calc R U P A -1
H16C H 0.2254 0.5058 0.3138 0.120 Uiso 0.25 1 calc R U P A -1
C15B C 0.453(2) 0.386(4) 0.549(4) 0.076(15) Uani 0.25 1 d D U P B -2
H15D H 0.4584 0.4602 0.5970 0.115 Uiso 0.25 1 calc R U P B -2
H15E H 0.4935 0.4044 0.4996 0.115 Uiso 0.25 1 calc R U P B -2
H15F H 0.4931 0.3488 0.5899 0.115 Uiso 0.25 1 calc R U P B -2
C16B C 0.157(3) 0.476(5) 0.380(3) 0.119(16) Uani 0.25 1 d D . P C -2
H16D H 0.1301 0.5275 0.4249 0.179 Uiso 0.25 1 calc R U P C -2
H16E H 0.0846 0.4063 0.3271 0.179 Uiso 0.25 1 calc R U P C -2
H16F H 0.2033 0.5210 0.3454 0.179 Uiso 0.25 1 calc R U P C -2
C17 C 0.211(3) 0.3908(18) -0.308(2) 0.087(7) Uani 0.5 1 d D U P A -1
H17A H 0.1733 0.4085 -0.3677 0.131 Uiso 0.5 1 calc R U P A -1
H17B H 0.1985 0.4323 -0.2452 0.131 Uiso 0.5 1 calc R U P A -1
H17C H 0.2996 0.4180 -0.2937 0.131 Uiso 0.5 1 calc R U P A -1
C18 C 0.400(2) 0.183(3) -0.1812(16) 0.126(7) Uani 0.5 1 d D U P A -1
H18A H 0.4772 0.1931 -0.1937 0.190 Uiso 0.5 1 calc R U P A -1
H18B H 0.4187 0.2352 -0.1094 0.190 Uiso 0.5 1 calc R U P A -1
H18C H 0.3559 0.0996 -0.1897 0.190 Uiso 0.5 1 calc R U P A -1
P1A P 0.2078(3) -0.1887(2) 0.26682(19) 0.0621(6) Uani 0.5 1 d . U P A -3
P2A P 0.1795(2) -0.0552(2) -0.31906(19) 0.0558(5) Uani 0.5 1 d . U P A -3
P3A P 0.39057(17) 0.23731(18) 0.36387(14) 0.0431(4) Uani 0.5 1 d . U P A -3
P4A P 0.07065(16) 0.29009(16) -0.23011(14) 0.0401(4) Uani 0.5 1 d . U P A -3
O1A O 0.1206(6) -0.1347(5) 0.2805(5) 0.0563(14) Uani 0.5 1 d . . P A -3
O2A O 0.1901(6) -0.0501(7) 0.1198(5) 0.0507(14) Uani 0.5 1 d . . P A -3
O3A O 0.3187(14) -0.1333(16) 0.3811(13) 0.098(5) Uani 0.5 1 d D U P A -3
O4A O 0.1560(8) -0.3246(6) 0.2463(6) 0.0776(19) Uani 0.5 1 d D U P A -3
O5A O 0.0915(5) 0.0004(6) -0.3102(5) 0.0474(12) Uani 0.5 1 d . . P A -3
O6A O 0.094(2) -0.0925(18) -0.1357(14) 0.039(2) Uani 0.5 1 d D U P A -3
O7A O 0.1612(16) -0.1243(12) -0.4334(10) 0.121(4) Uani 0.5 1 d D U P A -3
O8A O 0.3113(6) 0.0364(8) -0.2958(7) 0.079(2) Uani 0.5 1 d D . P A -3
O9A O 0.2852(5) 0.1301(6) 0.3504(5) 0.0566(14) Uani 0.5 1 d . . P A -3
O10A O 0.1796(10) 0.1932(9) 0.1754(10) 0.045(2) Uani 0.5 1 d . . P A -3
O11A O 0.4732(6) 0.3164(6) 0.4810(5) 0.0621(16) Uani 0.5 1 d D U P A -3
O12A O 0.4821(8) 0.1975(8) 0.3225(8) 0.083(3) Uani 0.5 1 d . U P A -3
O13A O -0.0236(5) 0.1648(5) -0.2696(4) 0.0478(12) Uani 0.5 1 d . . P A -3
O14A O 0.1408(6) 0.1686(7) -0.0785(6) 0.0417(16) Uani 0.5 1 d . . P A -3
O15A O 0.1320(10) 0.3061(9) -0.3150(9) 0.061(2) Uani 0.5 1 d D U P A -3
O16A O 0.0148(5) 0.3843(5) -0.2243(4) 0.0525(13) Uani 0.5 1 d D U P A -3
N1A N 0.2722(12) -0.1701(11) 0.1819(8) 0.066(3) Uani 0.5 1 d . . P A -3
N2A N 0.1894(16) -0.1445(15) -0.2543(14) 0.063(4) Uani 0.5 1 d . . P A -3
N3A N 0.3628(7) 0.3291(8) 0.3106(7) 0.0419(17) Uani 0.5 1 d . . P A -3
N4A N 0.1833(7) 0.3389(6) -0.1198(6) 0.0496(16) Uani 0.5 1 d . . P A -3
F1A F 0.4503(6) -0.0736(8) 0.1121(6) 0.100(2) Uani 0.5 1 d . . P A -3
F2A F 0.3428(9) -0.0051(11) 0.0207(9) 0.063(3) Uani 0.5 1 d . . P A -3
F3A F 0.2930(8) -0.2970(7) -0.0203(6) 0.098(2) Uani 0.5 1 d . . P A -3
F4A F 0.3803(6) -0.1766(8) -0.0911(6) 0.093(2) Uani 0.5 1 d . . P A -3
F5A F 0.1498(7) -0.3401(5) -0.2091(5) 0.085(2) Uani 0.5 1 d . . P A -3
F6A F 0.081(2) -0.280(2) -0.0872(19) 0.064(4) Uani 0.5 1 d . . P A -3
F7A F 0.2847(5) 0.4930(4) 0.2671(4) 0.0606(12) Uani 0.5 1 d . . P A -3
F8A F 0.1429(12) 0.3591(15) 0.1157(15) 0.058(3) Uani 0.5 1 d . . P A -3
F9A F 0.4617(4) 0.4795(5) 0.1921(4) 0.0653(15) Uani 0.5 1 d . . P A -3
F10A F 0.3266(5) 0.5229(4) 0.0989(4) 0.0665(14) Uani 0.5 1 d . . P A -3
F11A F 0.4182(4) 0.3871(5) -0.0108(5) 0.0641(14) Uani 0.5 1 d . . P A -3
F12A F 0.3587(14) 0.2543(13) 0.0586(12) 0.052(3) Uani 0.5 1 d . . P A -3
C1A C 0.2552(13) -0.1079(15) 0.1268(13) 0.046(3) Uani 0.5 1 d . . P A -3
C2A C 0.144(2) -0.1506(19) -0.180(3) 0.047(5) Uani 0.5 1 d D . P A -3
C3A C 0.3347(8) -0.0961(10) 0.0550(8) 0.064(2) Uani 0.5 1 d . . P A -3
C4A C 0.291(4) -0.210(4) -0.057(2) 0.044(5) Uani 0.5 1 d . . P A -3
C5A C 0.1677(9) -0.2408(8) -0.1306(8) 0.061(2) Uani 0.5 1 d . . P A -3
C6A C 0.4324(16) -0.151(2) 0.3857(14) 0.070(4) Uani 0.5 1 d D U P A -3
H6A1 H 0.4903 -0.1137 0.4586 0.105 Uiso 0.5 1 calc R U P A -3
H6A2 H 0.4119 -0.2372 0.3603 0.105 Uiso 0.5 1 calc R U P A -3
H6A3 H 0.4697 -0.1153 0.3411 0.105 Uiso 0.5 1 calc R U P A -3
C7A C 0.052(2) -0.406(2) 0.1471(16) 0.124(11) Uani 0.5 1 d D U P A -3
H7A1 H 0.0289 -0.4887 0.1442 0.186 Uiso 0.5 1 calc R U P A -3
H7A2 H -0.0177 -0.3855 0.1443 0.186 Uiso 0.5 1 calc R U P A -3
H7A3 H 0.0770 -0.3985 0.0870 0.186 Uiso 0.5 1 calc R U P A -3
C8A C 0.085(2) -0.2478(16) -0.4848(13) 0.133(6) Uani 0.5 1 d D U P A -3
H8A1 H 0.0852 -0.2747 -0.5564 0.199 Uiso 0.5 1 calc R U P A -3
H8A2 H 0.1149 -0.2921 -0.4455 0.199 Uiso 0.5 1 calc R U P A -3
H8A3 H 0.0006 -0.2622 -0.4880 0.199 Uiso 0.5 1 calc R U P A -3
C9A C 0.361(3) 0.1583(19) -0.2194(14) 0.120(6) Uani 0.5 1 d D U P A -3
H9A1 H 0.4450 0.2027 -0.2152 0.180 Uiso 0.5 1 calc R U P A -3
H9A2 H 0.3097 0.1980 -0.2418 0.180 Uiso 0.5 1 calc R U P A -3
H9A3 H 0.3626 0.1556 -0.1499 0.180 Uiso 0.5 1 calc R U P A -3
C10A C 0.2657(14) 0.2939(15) 0.2274(15) 0.034(3) Uani 0.5 1 d . . P A -3
C11A C 0.194(2) 0.271(2) -0.073(2) 0.044(7) Uani 0.5 1 d . . P A -3
C12A C 0.2583(6) 0.3925(6) 0.1853(6) 0.0447(16) Uani 0.5 1 d . U P A -3
C13A C 0.346(2) 0.436(3) 0.126(2) 0.049(5) Uani 0.5 1 d . U P A -3
C14A C 0.3300(6) 0.3367(7) 0.0246(6) 0.0453(17) Uani 0.5 1 d . U P A -3
C15A C 0.420(2) 0.371(2) 0.5492(14) 0.067(5) Uani 0.5 1 d D U P A -3
H15G H 0.4825 0.4182 0.6200 0.100 Uiso 0.5 1 calc R U P A -3
H15H H 0.3918 0.4243 0.5208 0.100 Uiso 0.5 1 calc R U P A -3
H15I H 0.3508 0.3093 0.5530 0.100 Uiso 0.5 1 calc R U P A -3
C16A C 0.5849(12) 0.2736(16) 0.3107(12) 0.102(4) Uani 0.5 1 d . U P A -3
H16G H 0.6279 0.2277 0.2835 0.153 Uiso 0.5 1 calc R U P A -3
H16H H 0.5588 0.3101 0.2611 0.153 Uiso 0.5 1 calc R U P A -3
H16I H 0.6401 0.3362 0.3792 0.153 Uiso 0.5 1 calc R U P A -3
C17A C 0.230(3) 0.418(2) -0.296(3) 0.083(6) Uani 0.5 1 d D U P A -3
H17D H 0.2561 0.4112 -0.3569 0.125 Uiso 0.5 1 calc R U P A -3
H17E H 0.2003 0.4810 -0.2855 0.125 Uiso 0.5 1 calc R U P A -3
H17F H 0.2988 0.4372 -0.2330 0.125 Uiso 0.5 1 calc R U P A -3
C18A C -0.0455(14) 0.4061(14) -0.1477(13) 0.066(5) Uani 0.5 1 d D U P A -3
H18D H -0.0750 0.4673 -0.1547 0.099 Uiso 0.5 1 calc R U P A -3
H18E H -0.1151 0.3319 -0.1612 0.099 Uiso 0.5 1 calc R U P A -3
H18F H 0.0134 0.4336 -0.0761 0.099 Uiso 0.5 1 calc R U P A -3
Na1 Na 0.1928(3) 0.0681(3) 0.0233(2) 0.0469(6) Uani 0.5 1 d . . P . .
Na2 Na -0.0160(4) -0.0730(5) 0.4559(4) 0.0903(13) Uani 0.5 1 d . . P . .
O1W O 0.0000 0.0000 0.0000 0.0477(8) Uani 1 2 d S . P A .
O2W O -0.1767(5) -0.0631(5) 0.5103(4) 0.1154(16) 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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O9 La1 O1 79.5(2) . . ?
O1A La1 O2A 70.8(2) . . ?
O9 La1 O2 140.8(2) . . ?
O1 La1 O2 70.66(17) . . ?
O9 La1 O10 70.2(3) . . ?
O1 La1 O10 75.5(3) . . ?
O2 La1 O10 77.9(3) . . ?
O1A La1 O10A 132.8(2) . . ?
O2A La1 O10A 73.4(3) . . ?
O1A La1 O9A 73.1(2) . . ?
O2A La1 O9A 74.9(2) . . ?
O10A La1 O9A 68.6(3) . . ?
O9 La1 O1W 116.68(16) . . ?
O1 La1 O1W 120.90(12) . . ?
O1A La1 O1W 124.29(13) . . ?
O2A La1 O1W 64.01(14) . . ?
O2 La1 O1W 62.80(14) . . ?
O10 La1 O1W 61.3(3) . . ?
O10A La1 O1W 60.6(3) . . ?
O9A La1 O1W 121.03(13) . . ?
O9 La1 Na1 117.76(19) . 2 ?
O1 La1 Na1 154.80(13) . 2 ?
O1A La1 Na1 124.67(15) . 2 ?
O2A La1 Na1 94.09(16) . 2 ?
O2 La1 Na1 85.29(13) . 2 ?
O10 La1 Na1 92.6(2) . 2 ?
O10A La1 Na1 87.3(2) . 2 ?
O9A La1 Na1 155.35(14) . 2 ?
O1W La1 Na1 36.35(5) . 2 ?
O9 La1A O1 91.7(3) . . ?
O1A La1A O9A 82.4(3) . . ?
O9 La1A O10 69.0(3) . . ?
O1 La1A O10 74.0(3) . . ?
O1A La1A O10A 129.4(3) . . ?
O9A La1A O10A 68.1(3) . . ?
O1A La1A O2A 67.9(2) . . ?
O9A La1A O2A 73.4(2) . . ?
O10A La1A O2A 64.8(2) . . ?
O9 La1A O2 136.0(3) . . ?
O1 La1A O2 67.35(18) . . ?
O10 La1A O2 68.1(2) . . ?
O9 La1A O2W 71.5(2) . 2_556 ?
O1 La1A O2W 64.98(19) . 2_556 ?
O1A La1A O2W 70.4(2) . 2_556 ?
O9A La1A O2W 61.87(19) . 2_556 ?
O10 La1A O2W 120.9(3) . 2_556 ?
O10A La1A O2W 122.3(3) . 2_556 ?
O2A La1A O2W 121.4(2) . 2_556 ?
O2 La1A O2W 124.74(19) . 2_556 ?
O1 P1 O3 109.2(5) . . ?
O1 P1 O4 112.4(3) . . ?
O3 P1 O4 102.7(5) . . ?
O1 P1 N1 118.0(4) . . ?
O3 P1 N1 107.2(6) . . ?
O4 P1 N1 106.2(4) . . ?
O5 P2 O8 114.4(4) . . ?
O5 P2 N2 120.3(8) . . ?
O8 P2 N2 105.5(7) . . ?
O5 P2 O7 106.4(4) . . ?
O8 P2 O7 103.1(5) . . ?
N2 P2 O7 105.6(9) . . ?
O9 P3 O11 124.3(6) . . ?
O9 P3 N3 120.0(4) . . ?
O11 P3 N3 106.4(6) . . ?
O9 P3 O12 92.4(7) . . ?
O11 P3 O12 100.1(8) . . ?
N3 P3 O12 109.3(7) . . ?
O13 P4 O16 116.6(5) . . ?
O13 P4 O15 106.0(5) . . ?
O16 P4 O15 100.4(7) . . ?
O13 P4 N4 120.3(4) . . ?
O16 P4 N4 104.8(4) . . ?
O15 P4 N4 106.6(6) . . ?
P1 O1 La1A 145.9(3) . . ?
P1 O1 La1 136.6(3) . . ?
La1A O1 La1 13.05(9) . . ?
C1 O2 La1 140.0(7) . . ?
C1 O2 La1A 131.0(8) . . ?
La1 O2 La1A 9.76(7) . . ?
C6 O3 P1 133.4(16) . . ?
C7 O4 P1 119.5(5) . . ?
C8 O7 P2 119.1(7) . . ?
C9 O8 P2 119.8(8) . . ?
P3 O9 La1A 142.2(5) . . ?
P3 O9 La1 137.0(4) . . ?
La1A O9 La1 12.84(10) . . ?
C10 O10 La1 137.8(11) . . ?
C10 O10 La1A 127.1(11) . . ?
La1 O10 La1A 11.13(8) . . ?
C15 O11 P3 108(2) . . ?
C16 O12 P3 111.0(18) . . ?
C17 O15 P4 123.6(15) . . ?
C18 O16 P4 117.0(12) . . ?
C1 N1 P1 124.7(10) . . ?
C2 N2 P2 123.9(19) . . ?
C10 N3 P3 122.6(10) . . ?
C11 N4 P4 127.9(14) . . ?
O2 C1 N1 129.1(14) . . ?
O2 C1 C3 118.9(10) . . ?
N1 C1 C3 111.8(13) . . ?
O6 C2 N2 127(3) . . ?
O6 C2 C5 118(2) . . ?
N2 C2 C5 115.7(18) . . ?
F2 C3 F1 109.0(14) . . ?
F2 C3 C4 109(2) . . ?
F1 C3 C4 110.3(17) . . ?
F2 C3 C1 106.4(16) . . ?
F1 C3 C1 110.5(9) . . ?
C4 C3 C1 111.9(17) . . ?
F3 C4 C3 114(3) . . ?
F3 C4 C5 113(3) . . ?
C3 C4 C5 122(3) . . ?
F3 C4 F4 100(3) . . ?
C3 C4 F4 102(3) . . ?
C5 C4 F4 101(2) . . ?
F5 C5 F6 109.0(8) . . ?
F5 C5 C4 109.6(18) . . ?
F6 C5 C4 99.3(16) . . ?
F5 C5 C2 107.7(10) . . ?
F6 C5 C2 109.5(11) . . ?
C4 C5 C2 121(2) . . ?
O3 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 H7A 109.5 . . ?
O4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O7 C8 H8A 109.5 . . ?
O7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O8 C9 H9A 109.5 . . ?
O8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O10 C10 N3 129.5(15) . . ?
O10 C10 C12 117.1(13) . . ?
N3 C10 C12 113.4(13) . . ?
N4 C11 O14 126(2) . . ?
N4 C11 C14 116(2) . . ?
O14 C11 C14 116(2) . . ?
F8 C12 F7 108.4(9) . . ?
F8 C12 C10 109.6(10) . . ?
F7 C12 C10 109.0(9) . . ?
F8 C12 C13 104.8(13) . . ?
F7 C12 C13 107.1(12) . . ?
C10 C12 C13 117.6(13) . . ?
F10 C13 F9 105.0(19) . . ?
F10 C13 C14 109.5(18) . . ?
F9 C13 C14 108(2) . . ?
F10 C13 C12 108(2) . . ?
F9 C13 C12 107.5(17) . . ?
C14 C13 C12 118.2(19) . . ?
F11 C14 F12 109.1(11) . . ?
F11 C14 C11 112.0(14) . . ?
F12 C14 C11 111.8(16) . . ?
F11 C14 C13 106.6(13) . . ?
F12 C14 C13 103.5(13) . . ?
C11 C14 C13 113.5(18) . . ?
O11 C15 H15A 109.5 . . ?
O11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O12 C16 H16A 109.5 . . ?
O12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O11B C15B H15D 109.5 . . ?
O11B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
O11B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O12B C16B H16D 109.5 . . ?
O12B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O12B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O15 C17 H17A 109.5 . . ?
O15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O16 C18 H18A 109.5 . . ?
O16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1A P1A O4A 114.1(4) . . ?
O1A P1A N1A 119.4(4) . . ?
O4A P1A N1A 106.3(5) . . ?
O1A P1A O3A 106.9(6) . . ?
O4A P1A O3A 102.0(6) . . ?
N1A P1A O3A 106.5(6) . . ?
O5A P2A O7A 114.1(7) . . ?
O5A P2A O8A 113.5(4) . . ?
O7A P2A O8A 93.8(7) . . ?
O5A P2A N2A 118.1(7) . . ?
O7A P2A N2A 106.0(8) . . ?
O8A P2A N2A 108.4(7) . . ?
O9A P3A O12A 108.7(4) . . ?
O9A P3A O11A 114.1(4) . . ?
O12A P3A O11A 101.0(5) . . ?
O9A P3A N3A 117.8(4) . . ?
O12A P3A N3A 108.8(5) . . ?
O11A P3A N3A 105.1(4) . . ?
O13A P4A O16A 113.4(3) . . ?
O13A P4A O15A 108.7(5) . . ?
O16A P4A O15A 101.4(4) . . ?
O13A P4A N4A 118.8(3) . . ?
O16A P4A N4A 107.3(4) . . ?
O15A P4A N4A 105.6(5) . . ?
P1A O1A La1A 141.6(4) . . ?
P1A O1A La1 134.8(4) . . ?
La1A O1A La1 13.14(9) . . ?
C1A O2A Na1 124.9(10) . . ?
C1A O2A La1 137.1(10) . . ?
Na1 O2A La1 96.9(2) . . ?
C1A O2A La1A 128.2(9) . . ?
Na1 O2A La1A 104.1(3) . . ?
La1 O2A La1A 10.38(7) . . ?
C6A O3A P1A 118.4(13) . . ?
C7A O4A P1A 117.9(12) . . ?
C2A O6A Na1 125(2) . . ?
C8A O7A P2A 122.0(13) . . ?
C9A O8A P2A 121.1(13) . . ?
P3A O9A La1A 142.7(4) . . ?
P3A O9A La1 134.3(3) . . ?
La1A O9A La1 11.93(9) . . ?
C10A O10A Na1 118.5(10) . . ?
C10A O10A La1 136.0(12) . . ?
Na1 O10A La1 92.4(3) . . ?
C10A O10A La1A 124.9(12) . . ?
Na1 O10A La1A 101.1(4) . . ?
La1 O10A La1A 11.10(9) . . ?
C15A O11A P3A 118.5(9) . . ?
C16A O12A P3A 124.7(9) . . ?
C11A O14A Na1 131.3(11) . . ?
C17A O15A P4A 120.8(15) . . ?
C18A O16A P4A 120.2(8) . . ?
C1A N1A P1A 123.4(11) . . ?
C2A N2A P2A 123.2(17) . . ?
C10A N3A P3A 122.0(10) . . ?
C11A N4A P4A 120.2(9) . . ?
C3A F2A Na1 117.4(8) . . ?
C14A F12A Na1 117.6(9) . . ?
O2A C1A N1A 133.3(17) . . ?
O2A C1A C3A 112.7(14) . . ?
N1A C1A C3A 114.0(14) . . ?
O6A C2A N2A 133(2) . . ?
O6A C2A C5A 114(2) . . ?
N2A C2A C5A 112.8(17) . . ?
F2A C3A F1A 106.7(9) . . ?
F2A C3A C1A 113.0(11) . . ?
F1A C3A C1A 108.6(9) . . ?
F2A C3A C4A 102.1(13) . . ?
F1A C3A C4A 106.9(15) . . ?
C1A C3A C4A 118.7(16) . . ?
F4A C4A F3A 111(3) . . ?
F4A C4A C5A 115.5(18) . . ?
F3A C4A C5A 112(3) . . ?
F4A C4A C3A 103(3) . . ?
F3A C4A C3A 101.2(16) . . ?
C5A C4A C3A 113(2) . . ?
F5A C5A F6A 105.0(13) . . ?
F5A C5A C4A 101.5(16) . . ?
F6A C5A C4A 109.8(16) . . ?
F5A C5A C2A 108.8(13) . . ?
F6A C5A C2A 109.9(15) . . ?
C4A C5A C2A 120.4(18) . . ?
O3A C6A H6A1 109.5 . . ?
O3A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
O3A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
O4A C7A H7A1 109.5 . . ?
O4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
O4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
O7A C8A H8A1 109.5 . . ?
O7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
O8A C9A H9A1 109.5 . . ?
O8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
O8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
O10A C10A N3A 130.7(16) . . ?
O10A C10A C12A 114.8(14) . . ?
N3A C10A C12A 114.5(13) . . ?
N4A C11A O14A 140.8(17) . . ?
N4A C11A C14A 110.1(13) . . ?
O14A C11A C14A 108.9(19) . . ?
F7A C12A F8A 107.7(9) . . ?
F7A C12A C10A 109.5(8) . . ?
F8A C12A C10A 111.6(11) . . ?
F7A C12A C13A 104.8(13) . . ?
F8A C12A C13A 104.6(13) . . ?
C10A C12A C13A 118.0(14) . . ?
F9A C13A F10A 109(2) . . ?
F9A C13A C12A 108.6(17) . . ?
F10A C13A C12A 108(2) . . ?
F9A C13A C14A 108(2) . . ?
F10A C13A C14A 108.2(17) . . ?
C12A C13A C14A 115.1(19) . . ?
F11A C14A F12A 106.2(9) . . ?
F11A C14A C13A 106.8(11) . . ?
F12A C14A C13A 105.4(13) . . ?
F11A C14A C11A 109.4(12) . . ?
F12A C14A C11A 111.1(12) . . ?
C13A C14A C11A 117.4(15) . . ?
O11A C15A H15G 109.5 . . ?
O11A C15A H15H 109.5 . . ?
H15G C15A H15H 109.5 . . ?
O11A C15A H15I 109.5 . . ?
H15G C15A H15I 109.5 . . ?
H15H C15A H15I 109.5 . . ?
O12A C16A H16G 109.5 . . ?
O12A C16A H16H 109.5 . . ?
H16G C16A H16H 109.5 . . ?
O12A C16A H16I 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
O15A C17A H17D 109.5 . . ?
O15A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
O15A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O16A C18A H18D 109.5 . . ?
O16A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
O16A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
O1W Na1 O14A 82.5(2) . . ?
O1W Na1 O2A 81.8(2) . . ?
O14A Na1 O2A 164.3(3) . . ?
O1W Na1 O6A 73.7(5) . . ?
O14A Na1 O6A 82.9(4) . . ?
O2A Na1 O6A 93.3(4) . . ?
O1W Na1 F2A 138.2(3) . . ?
O14A Na1 F2A 124.7(3) . . ?
O2A Na1 F2A 68.9(3) . . ?
O6A Na1 F2A 78.8(6) . . ?
O1W Na1 O10A 75.0(3) . . ?
O14A Na1 O10A 93.6(3) . . ?
O2A Na1 O10A 81.8(3) . . ?
O6A Na1 O10A 148.7(6) . . ?
F2A Na1 O10A 126.5(4) . . ?
O1W Na1 F12A 138.7(4) . . ?
O14A Na1 F12A 67.0(4) . . ?
O2A Na1 F12A 126.2(4) . . ?
O6A Na1 F12A 125.9(5) . . ?
F2A Na1 F12A 83.0(5) . . ?
O10A Na1 F12A 79.7(5) . . ?
O1W Na1 La1A 57.35(8) . 2 ?
O14A Na1 La1A 44.7(2) . 2 ?
O2A Na1 La1A 124.6(2) . 2 ?
O6A Na1 La1A 43.5(4) . 2 ?
F2A Na1 La1A 117.2(3) . 2 ?
O10A Na1 La1A 116.2(2) . 2 ?
F12A Na1 La1A 108.9(3) . 2 ?
O2W Na2 O2W 133.9(3) 2_556 . ?
Na1 O1W Na1 180.00(16) 2 . ?
Na1 O1W La1 89.24(8) 2 2 ?
Na1 O1W La1 90.76(8) . 2 ?
Na1 O1W La1 90.76(8) 2 . ?
Na1 O1W La1 89.24(8) . . ?
La1 O1W La1 180.000(16) 2 . ?
Na2 O2W Na2 46.1(3) 2_556 . ?
Na2 O2W La1A 83.1(2) 2_556 2_556 ?
Na2 O2W La1A 101.7(2) . 2_556 ?
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
La1 O9 2.435(6) . ?
La1 O1 2.474(5) . ?
La1 O1A 2.513(6) . ?
La1 O2A 2.531(6) . ?
La1 O2 2.557(6) . ?
La1 O10 2.561(12) . ?
La1 O10A 2.579(13) . ?
La1 O9A 2.604(6) . ?
La1 O1W 2.9018(5) . ?
La1 Na1 3.638(3) 2 ?
La1A O9 2.146(7) . ?
La1A O1 2.229(6) . ?
La1A O1A 2.312(7) . ?
La1A O9A 2.314(6) . ?
La1A O10 2.829(12) . ?
La1A O10A 2.844(13) . ?
La1A O2A 2.859(7) . ?
La1A O2 2.916(7) . ?
La1A O2W 2.971(6) 2_556 ?
P1 O1 1.481(5) . ?
P1 O3 1.542(11) . ?
P1 O4 1.571(6) . ?
P1 N1 1.626(9) . ?
P2 O5 1.467(8) . ?
P2 O8 1.559(7) . ?
P2 N2 1.59(2) . ?
P2 O7 1.645(9) . ?
P3 O9 1.460(6) . ?
P3 O11 1.495(10) . ?
P3 N3 1.613(9) . ?
P3 O12 1.727(17) . ?
P4 O13 1.493(7) . ?
P4 O16 1.554(8) . ?
P4 O15 1.602(14) . ?
P4 N4 1.609(9) . ?
O2 C1 1.22(2) . ?
O3 C6 1.470(18) . ?
O4 C7 1.430(11) . ?
O6 C2 1.254(9) . ?
O7 C8 1.477(12) . ?
O8 C9 1.464(13) . ?
O10 C10 1.25(2) . ?
O11 C15 1.475(15) . ?
O12 C16 1.439(18) . ?
O11B C15B 1.473(19) . ?
O12B C16B 1.45(2) . ?
O14 C11 1.31(3) . ?
O15 C17 1.418(17) . ?
O16 C18 1.489(14) . ?
N1 C1 1.339(16) . ?
N2 C2 1.31(3) . ?
N3 C10 1.334(19) . ?
N4 C11 1.29(3) . ?
F1 C3 1.352(9) . ?
F2 C3 1.35(2) . ?
F3 C4 1.32(4) . ?
F4 C4 1.54(4) . ?
F5 C5 1.353(9) . ?
F6 C5 1.378(13) . ?
F7 C12 1.368(8) . ?
F8 C12 1.355(16) . ?
F9 C13 1.37(3) . ?
F10 C13 1.36(3) . ?
F11 C14 1.348(10) . ?
F12 C14 1.38(2) . ?
C1 C3 1.548(17) . ?
C2 C5 1.53(3) . ?
C3 C4 1.47(4) . ?
C4 C5 1.50(4) . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.536(19) . ?
C11 C14 1.50(3) . ?
C12 C13 1.54(3) . ?
C13 C14 1.52(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
P1A O1A 1.482(7) . ?
P1A O4A 1.553(7) . ?
P1A N1A 1.608(11) . ?
P1A O3A 1.636(17) . ?
P2A O5A 1.495(6) . ?
P2A O7A 1.542(13) . ?
P2A O8A 1.553(8) . ?
P2A N2A 1.64(2) . ?
P3A O9A 1.472(6) . ?
P3A O12A 1.557(8) . ?
P3A O11A 1.558(6) . ?
P3A N3A 1.621(8) . ?
P4A O13A 1.489(5) . ?
P4A O16A 1.566(5) . ?
P4A O15A 1.579(11) . ?
P4A N4A 1.618(7) . ?
O2A C1A 1.26(2) . ?
O2A Na1 2.264(7) . ?
O3A C6A 1.487(15) . ?
O4A C7A 1.478(18) . ?
O6A C2A 1.255(9) . ?
O6A Na1 2.32(2) . ?
O7A C8A 1.414(15) . ?
O8A C9A 1.464(17) . ?
O10A C10A 1.25(2) . ?
O10A Na1 2.397(12) . ?
O11A C15A 1.452(16) . ?
O12A C16A 1.395(16) . ?
O14A C11A 1.23(3) . ?
O14A Na1 2.263(8) . ?
O15A C17A 1.437(16) . ?
O16A C18A 1.471(14) . ?
N1A C1A 1.27(2) . ?
N2A C2A 1.31(3) . ?
N3A C10A 1.31(2) . ?
N4A C11A 1.22(3) . ?
F1A C3A 1.351(10) . ?
F2A C3A 1.347(14) . ?
F2A Na1 2.338(11) . ?
F3A C4A 1.33(3) . ?
F4A C4A 1.30(4) . ?
F5A C5A 1.363(11) . ?
F6A C5A 1.37(3) . ?
F7A C12A 1.364(9) . ?
F8A C12A 1.372(14) . ?
F9A C13A 1.34(2) . ?
F10A C13A 1.34(3) . ?
F11A C14A 1.344(9) . ?
F12A C14A 1.369(15) . ?
F12A Na1 2.401(15) . ?
C1A C3A 1.57(2) . ?
C2A C5A 1.55(3) . ?
C3A C4A 1.67(4) . ?
C4A C5A 1.48(4) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A C12A 1.538(19) . ?
C11A C14A 1.67(2) . ?
C12A C13A 1.56(3) . ?
C13A C14A 1.57(3) . ?
C15A H15G 0.9800 . ?
C15A H15H 0.9800 . ?
C15A H15I 0.9800 . ?
C16A H16G 0.9800 . ?
C16A H16H 0.9800 . ?
C16A H16I 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
Na1 O1W 2.156(3) . ?
Na1 La1A 4.135(4) 2 ?
Na2 O2W 2.281(7) 2_556 ?
Na2 O2W 2.323(7) . ?
O1W Na1 2.156(3) 2 ?
O1W La1 2.9018(5) 2 ?
O2W Na2 2.281(7) 2_556 ?
O2W La1A 2.971(6) 2_556 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 La1A -96.3(8) . . . . ?
O4 P1 O1 La1A 150.5(6) . . . . ?
N1 P1 O1 La1A 26.3(8) . . . . ?
O3 P1 O1 La1 -111.0(7) . . . . ?
O4 P1 O1 La1 135.7(4) . . . . ?
N1 P1 O1 La1 11.6(7) . . . . ?
O1 P1 O3 C6 173(2) . . . . ?
O4 P1 O3 C6 -68(2) . . . . ?
N1 P1 O3 C6 44(2) . . . . ?
O1 P1 O4 C7 -60.9(9) . . . . ?
O3 P1 O4 C7 -178.1(9) . . . . ?
N1 P1 O4 C7 69.6(9) . . . . ?
O5 P2 O7 C8 177.1(9) . . . . ?
O8 P2 O7 C8 -62.3(11) . . . . ?
N2 P2 O7 C8 48.2(13) . . . . ?
O5 P2 O8 C9 -77.3(12) . . . . ?
N2 P2 O8 C9 57.2(15) . . . . ?
O7 P2 O8 C9 167.8(11) . . . . ?
O11 P3 O9 La1A -111.3(8) . . . . ?
N3 P3 O9 La1A 30.7(10) . . . . ?
O12 P3 O9 La1A 144.8(9) . . . . ?
O11 P3 O9 La1 -129.4(8) . . . . ?
N3 P3 O9 La1 12.6(9) . . . . ?
O12 P3 O9 La1 126.6(8) . . . . ?
O9 P3 O11 C15 79(3) . . . . ?
N3 P3 O11 C15 -67(3) . . . . ?
O12 P3 O11 C15 179(3) . . . . ?
O9 P3 O12 C16 -163(2) . . . . ?
O11 P3 O12 C16 72(2) . . . . ?
N3 P3 O12 C16 -40(2) . . . . ?
O13 P4 O15 C17 165(2) . . . . ?
O16 P4 O15 C17 -74(2) . . . . ?
N4 P4 O15 C17 35(2) . . . . ?
O13 P4 O16 C18 -75.4(15) . . . . ?
O15 P4 O16 C18 170.7(15) . . . . ?
N4 P4 O16 C18 60.3(15) . . . . ?
O1 P1 N1 C1 -2.7(13) . . . . ?
O3 P1 N1 C1 120.9(12) . . . . ?
O4 P1 N1 C1 -129.9(11) . . . . ?
O5 P2 N2 C2 -2(3) . . . . ?
O8 P2 N2 C2 -133(2) . . . . ?
O7 P2 N2 C2 118(2) . . . . ?
O9 P3 N3 C10 3.4(14) . . . . ?
O11 P3 N3 C10 151.4(12) . . . . ?
O12 P3 N3 C10 -101.3(13) . . . . ?
O13 P4 N4 C11 7(2) . . . . ?
O16 P4 N4 C11 -127(2) . . . . ?
O15 P4 N4 C11 127(2) . . . . ?
La1 O2 C1 N1 -2(3) . . . . ?
La1A O2 C1 N1 -7(2) . . . . ?
La1 O2 C1 C3 172.7(6) . . . . ?
La1A O2 C1 C3 167.6(7) . . . . ?
P1 N1 C1 O2 -2(2) . . . . ?
P1 N1 C1 C3 -176.6(8) . . . . ?
P2 N2 C2 O6 -3(4) . . . . ?
P2 N2 C2 C5 -178.8(13) . . . . ?
O2 C1 C3 F2 -8(2) . . . . ?
N1 C1 C3 F2 167.0(16) . . . . ?
O2 C1 C3 F1 -126.5(13) . . . . ?
N1 C1 C3 F1 48.8(13) . . . . ?
O2 C1 C3 C4 110(2) . . . . ?
N1 C1 C3 C4 -75(2) . . . . ?
F2 C3 C4 F3 -169(3) . . . . ?
F1 C3 C4 F3 -49(3) . . . . ?
C1 C3 C4 F3 74(3) . . . . ?
F2 C3 C4 C5 50(4) . . . . ?
F1 C3 C4 C5 169(2) . . . . ?
C1 C3 C4 C5 -67(3) . . . . ?
F2 C3 C4 F4 -62(3) . . . . ?
F1 C3 C4 F4 58(2) . . . . ?
C1 C3 C4 F4 -178.9(15) . . . . ?
F3 C4 C5 F5 40(3) . . . . ?
C3 C4 C5 F5 -178(2) . . . . ?
F4 C4 C5 F5 -65(2) . . . . ?
F3 C4 C5 F6 -74(3) . . . . ?
C3 C4 C5 F6 68(3) . . . . ?
F4 C4 C5 F6 -179.3(19) . . . . ?
F3 C4 C5 C2 166.8(19) . . . . ?
C3 C4 C5 C2 -51(4) . . . . ?
F4 C4 C5 C2 61(3) . . . . ?
O6 C2 C5 F5 -129.8(17) . . . . ?
N2 C2 C5 F5 47(2) . . . . ?
O6 C2 C5 F6 -11(2) . . . . ?
N2 C2 C5 F6 165.0(18) . . . . ?
O6 C2 C5 C4 103(3) . . . . ?
N2 C2 C5 C4 -81(3) . . . . ?
La1 O10 C10 N3 -13(2) . . . . ?
La1A O10 C10 N3 -17(2) . . . . ?
La1 O10 C10 C12 168.6(7) . . . . ?
La1A O10 C10 C12 164.3(7) . . . . ?
P3 N3 C10 O10 -3(2) . . . . ?
P3 N3 C10 C12 175.4(8) . . . . ?
P4 N4 C11 O14 -13(4) . . . . ?
P4 N4 C11 C14 -173.9(11) . . . . ?
O10 C10 C12 F8 -14.5(16) . . . . ?
N3 C10 C12 F8 166.8(12) . . . . ?
O10 C10 C12 F7 -133.0(12) . . . . ?
N3 C10 C12 F7 48.3(14) . . . . ?
O10 C10 C12 C13 105.0(17) . . . . ?
N3 C10 C12 C13 -73.7(18) . . . . ?
F8 C12 C13 F10 -60.1(19) . . . . ?
F7 C12 C13 F10 54.9(19) . . . . ?
C10 C12 C13 F10 177.9(14) . . . . ?
F8 C12 C13 F9 -172.7(15) . . . . ?
F7 C12 C13 F9 -57.7(18) . . . . ?
C10 C12 C13 F9 65(2) . . . . ?
F8 C12 C13 C14 64(2) . . . . ?
F7 C12 C13 C14 179.5(15) . . . . ?
C10 C12 C13 C14 -58(2) . . . . ?
N4 C11 C14 F11 40(3) . . . . ?
O14 C11 C14 F11 -123(2) . . . . ?
N4 C11 C14 F12 163(2) . . . . ?
O14 C11 C14 F12 0(3) . . . . ?
N4 C11 C14 C13 -81(3) . . . . ?
O14 C11 C14 C13 116(2) . . . . ?
F10 C13 C14 F11 -61(2) . . . . ?
F9 C13 C14 F11 52.8(18) . . . . ?
C12 C13 C14 F11 175.2(15) . . . . ?
F10 C13 C14 F12 -176.1(19) . . . . ?
F9 C13 C14 F12 -62(2) . . . . ?
C12 C13 C14 F12 60(2) . . . . ?
F10 C13 C14 C11 63(3) . . . . ?
F9 C13 C14 C11 176.6(18) . . . . ?
C12 C13 C14 C11 -61(2) . . . . ?
O4A P1A O1A La1A -154.4(6) . . . . ?
N1A P1A O1A La1A -27.1(9) . . . . ?
O3A P1A O1A La1A 93.7(7) . . . . ?
O4A P1A O1A La1 -137.4(5) . . . . ?
N1A P1A O1A La1 -10.1(8) . . . . ?
O3A P1A O1A La1 110.7(6) . . . . ?
O1A P1A O3A C6A -167.1(12) . . . . ?
O4A P1A O3A C6A 72.8(13) . . . . ?
N1A P1A O3A C6A -38.4(15) . . . . ?
O1A P1A O4A C7A 65.7(14) . . . . ?
N1A P1A O4A C7A -68.1(14) . . . . ?
O3A P1A O4A C7A -179.5(14) . . . . ?
O5A P2A O7A C8A -91.6(18) . . . . ?
O8A P2A O7A C8A 150.5(19) . . . . ?
N2A P2A O7A C8A 40(2) . . . . ?
O5A P2A O8A C9A 32.4(11) . . . . ?
O7A P2A O8A C9A 150.8(12) . . . . ?
N2A P2A O8A C9A -100.9(12) . . . . ?
O12A P3A O9A La1A -116.1(7) . . . . ?
O11A P3A O9A La1A 132.0(6) . . . . ?
N3A P3A O9A La1A 8.0(9) . . . . ?
O12A P3A O9A La1 -103.2(6) . . . . ?
O11A P3A O9A La1 145.0(5) . . . . ?
N3A P3A O9A La1 21.0(7) . . . . ?
O9A P3A O11A C15A -63.2(14) . . . . ?
O12A P3A O11A C15A -179.5(14) . . . . ?
N3A P3A O11A C15A 67.4(14) . . . . ?
O9A P3A O12A C16A 171.7(10) . . . . ?
O11A P3A O12A C16A -67.9(11) . . . . ?
N3A P3A O12A C16A 42.4(12) . . . . ?
O13A P4A O15A C17A -177.9(19) . . . . ?
O16A P4A O15A C17A 62.3(19) . . . . ?
N4A P4A O15A C17A -49(2) . . . . ?
O13A P4A O16A C18A 67.8(9) . . . . ?
O15A P4A O16A C18A -175.9(9) . . . . ?
N4A P4A O16A C18A -65.4(9) . . . . ?
O1A P1A N1A C1A 2.1(16) . . . . ?
O4A P1A N1A C1A 132.9(13) . . . . ?
O3A P1A N1A C1A -118.9(14) . . . . ?
O5A P2A N2A C2A -14(2) . . . . ?
O7A P2A N2A C2A -144(2) . . . . ?
O8A P2A N2A C2A 116.5(19) . . . . ?
O9A P3A N3A C10A -26.9(12) . . . . ?
O12A P3A N3A C10A 97.2(11) . . . . ?
O11A P3A N3A C10A -155.3(10) . . . . ?
O13A P4A N4A C11A 4(2) . . . . ?
O16A P4A N4A C11A 135(2) . . . . ?
O15A P4A N4A C11A -118(2) . . . . ?
Na1 O2A C1A N1A 173.9(14) . . . . ?
La1 O2A C1A N1A 8(3) . . . . ?
La1A O2A C1A N1A 16(2) . . . . ?
Na1 O2A C1A C3A -3.6(15) . . . . ?
La1 O2A C1A C3A -169.0(7) . . . . ?
La1A O2A C1A C3A -161.8(7) . . . . ?
P1A N1A C1A O2A -1(3) . . . . ?
P1A N1A C1A C3A 176.1(9) . . . . ?
Na1 O6A C2A N2A -97(4) . . . . ?
Na1 O6A C2A C5A 77.2(19) . . . . ?
P2A N2A C2A O6A -5(5) . . . . ?
P2A N2A C2A C5A -179.3(13) . . . . ?
Na1 F2A C3A F1A -139.6(7) . . . . ?
Na1 F2A C3A C1A -20.3(13) . . . . ?
Na1 F2A C3A C4A 108.4(16) . . . . ?
O2A C1A C3A F2A 15.7(15) . . . . ?
N1A C1A C3A F2A -162.3(12) . . . . ?
O2A C1A C3A F1A 133.9(11) . . . . ?
N1A C1A C3A F1A -44.1(16) . . . . ?
O2A C1A C3A C4A -103.9(17) . . . . ?
N1A C1A C3A C4A 78.2(18) . . . . ?
F2A C3A C4A F4A 60.7(19) . . . . ?
F1A C3A C4A F4A -51.2(19) . . . . ?
C1A C3A C4A F4A -174.3(14) . . . . ?
F2A C3A C4A F3A 175.1(19) . . . . ?
F1A C3A C4A F3A 63(2) . . . . ?
C1A C3A C4A F3A -60(3) . . . . ?
F2A C3A C4A C5A -65(2) . . . . ?
F1A C3A C4A C5A -176.5(17) . . . . ?
C1A C3A C4A C5A 60(2) . . . . ?
F4A C4A C5A F5A 66(3) . . . . ?
F3A C4A C5A F5A -62(2) . . . . ?
C3A C4A C5A F5A -175.2(16) . . . . ?
F4A C4A C5A F6A 177(2) . . . . ?
F3A C4A C5A F6A 49(3) . . . . ?
C3A C4A C5A F6A -64(3) . . . . ?
F4A C4A C5A C2A -54(3) . . . . ?
F3A C4A C5A C2A 178.4(18) . . . . ?
C3A C4A C5A C2A 65(3) . . . . ?
O6A C2A C5A F5A 144(2) . . . . ?
N2A C2A C5A F5A -41(2) . . . . ?
O6A C2A C5A F6A 29(3) . . . . ?
N2A C2A C5A F6A -155(2) . . . . ?
O6A C2A C5A C4A -100(3) . . . . ?
N2A C2A C5A C4A 75(3) . . . . ?
Na1 O10A C10A N3A -93.9(19) . . . . ?
La1 O10A C10A N3A 35(2) . . . . ?
La1A O10A C10A N3A 36.4(19) . . . . ?
Na1 O10A C10A C12A 84.5(10) . . . . ?
La1 O10A C10A C12A -146.6(9) . . . . ?
La1A O10A C10A C12A -145.3(9) . . . . ?
P3A N3A C10A O10A 1(2) . . . . ?
P3A N3A C10A C12A -177.3(7) . . . . ?
P4A N4A C11A O14A -5(6) . . . . ?
P4A N4A C11A C14A 169.6(11) . . . . ?
Na1 O14A C11A N4A 178(3) . . . . ?
Na1 O14A C11A C14A 3(3) . . . . ?
O10A C10A C12A F7A 135.3(11) . . . . ?
N3A C10A C12A F7A -46.1(13) . . . . ?
O10A C10A C12A F8A 16.2(17) . . . . ?
N3A C10A C12A F8A -165.1(13) . . . . ?
O10A C10A C12A C13A -105.0(15) . . . . ?
N3A C10A C12A C13A 73.6(17) . . . . ?
F7A C12A C13A F9A 62(2) . . . . ?
F8A C12A C13A F9A 174.8(18) . . . . ?
C10A C12A C13A F9A -60(3) . . . . ?
F7A C12A C13A F10A -56.4(15) . . . . ?
F8A C12A C13A F10A 56.8(18) . . . . ?
C10A C12A C13A F10A -178.5(12) . . . . ?
F7A C12A C13A C14A -177.6(13) . . . . ?
F8A C12A C13A C14A -64.4(19) . . . . ?
C10A C12A C13A C14A 60.3(19) . . . . ?
Na1 F12A C14A F11A -141.0(8) . . . . ?
Na1 F12A C14A C13A 105.9(13) . . . . ?
Na1 F12A C14A C11A -22.2(18) . . . . ?
F9A C13A C14A F11A -54(2) . . . . ?
F10A C13A C14A F11A 63.4(16) . . . . ?
C12A C13A C14A F11A -175.3(13) . . . . ?
F9A C13A C14A F12A 59(2) . . . . ?
F10A C13A C14A F12A 176.1(14) . . . . ?
C12A C13A C14A F12A -62.7(18) . . . . ?
F9A C13A C14A C11A -177.2(16) . . . . ?
F10A C13A C14A C11A -60(2) . . . . ?
C12A C13A C14A C11A 62(2) . . . . ?
N4A C11A C14A F11A -47(3) . . . . ?
O14A C11A C14A F11A 130(2) . . . . ?
N4A C11A C14A F12A -163(2) . . . . ?
O14A C11A C14A F12A 13(3) . . . . ?
N4A C11A C14A C13A 75(3) . . . . ?
O14A C11A C14A C13A -108(2) . . . . ?
