#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/30/4333042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4333042
loop_
_publ_author_name
'Du, Zi-Yi'
'Xu, Hai-Bing'
'Mao, Jiang-Gao'
_publ_section_title
;
 Rational Design of 0D, 1D, and 3D Open Frameworks Based on Tetranuclear
 Lanthanide(III) Sulfonate−Phosphonate Clusters
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9780
_journal_page_last               9788
_journal_paper_doi               10.1021/ic0613255
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C60 H51 La2 N8 O17.5 P2 S2'
_chemical_formula_weight         1567.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.572(2)
_cell_angle_beta                 111.018(3)
_cell_angle_gamma                103.289(4)
_cell_formula_units_Z            2
_cell_length_a                   14.5784(16)
_cell_length_b                   14.8856(13)
_cell_length_c                   16.3402(17)
_cell_measurement_temperature    293(2)
_cell_volume                     3180.3(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24917
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.8596
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         14202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0785P)²+10.4865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                11101
_reflns_number_total             14202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0613255sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C60 H51 La2 N8 O17.50 P2 S2'
_cod_database_code               4333042
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
La1 La 0.50576(2) 0.13719(2) 0.49544(2) 0.02013(10) Uani 1 1 d .
La2 La 0.09242(3) -0.08953(2) 0.28875(2) 0.02434(11) Uani 1 1 d .
P1 P 0.35704(11) -0.05495(11) 0.29620(10) 0.0211(3) Uani 1 1 d .
P2 P 0.30316(11) 0.00703(11) 0.50778(10) 0.0210(3) Uani 1 1 d .
S1 S 0.3461(2) -0.27580(18) 0.00910(15) 0.0633(7) Uani 1 1 d .
S2 S 0.05687(15) -0.07883(16) 0.69403(14) 0.0495(5) Uani 1 1 d .
N1 N 0.6235(4) 0.2024(4) 0.3993(4) 0.0310(12) Uani 1 1 d .
N2 N 0.6884(4) 0.2766(4) 0.5737(4) 0.0305(12) Uani 1 1 d .
N3 N 0.4767(4) 0.2802(4) 0.5953(4) 0.0278(11) Uani 1 1 d .
N4 N 0.4409(4) 0.2839(4) 0.4184(4) 0.0313(12) Uani 1 1 d .
N5 N 0.0294(4) -0.0932(4) 0.1121(4) 0.0309(12) Uani 1 1 d .
N6 N -0.1136(4) -0.1572(4) 0.1813(4) 0.0345(13) Uani 1 1 d .
N7 N 0.0511(5) -0.2658(4) 0.2019(4) 0.0358(13) Uani 1 1 d .
N8 N 0.0046(5) -0.2414(4) 0.3469(4) 0.0409(15) Uani 1 1 d .
C1 C 0.3687(4) -0.0625(4) 0.1880(4) 0.0238(12) Uani 1 1 d .
C2 C 0.3591(5) -0.1498(5) 0.1442(4) 0.0311(14) Uani 1 1 d .
H2A H 0.3509 -0.2018 0.1723 0.037 Uiso 1 1 calc R
C3 C 0.3613(6) -0.1613(5) 0.0610(5) 0.0413(17) Uani 1 1 d .
C4 C 0.3719(7) -0.0836(6) 0.0177(5) 0.048(2) Uani 1 1 d .
H4A H 0.3724 -0.0903 -0.0391 0.058 Uiso 1 1 calc R
C5 C 0.3813(7) 0.0024(6) 0.0599(5) 0.052(2) Uani 1 1 d .
H5A H 0.3900 0.0544 0.0320 0.062 Uiso 1 1 calc R
C6 C 0.3782(5) 0.0131(5) 0.1434(4) 0.0338(15) Uani 1 1 d .
H6A H 0.3825 0.0719 0.1700 0.041 Uiso 1 1 calc R
C7 C 0.2879(4) 0.0044(4) 0.6132(4) 0.0257(13) Uani 1 1 d .
C8 C 0.1919(5) -0.0303(5) 0.6149(4) 0.0333(15) Uani 1 1 d .
H8A H 0.1354 -0.0526 0.5619 0.040 Uiso 1 1 calc R
C9 C 0.1798(5) -0.0320(5) 0.6951(5) 0.0334(15) Uani 1 1 d .
C10 C 0.2624(5) 0.0022(5) 0.7745(5) 0.0383(16) Uani 1 1 d .
H10A H 0.2537 0.0003 0.8281 0.046 Uiso 1 1 calc R
C11 C 0.3580(5) 0.0391(6) 0.7736(5) 0.0405(17) Uani 1 1 d .
H11A H 0.4141 0.0631 0.8266 0.049 Uiso 1 1 calc R
C12 C 0.3694(5) 0.0402(5) 0.6935(4) 0.0318(15) Uani 1 1 d .
H12A H 0.4338 0.0658 0.6933 0.038 Uiso 1 1 calc R
C13 C 0.7218(5) 0.3153(5) 0.6590(5) 0.0392(17) Uani 1 1 d .
H13A H 0.6869 0.2888 0.6932 0.047 Uiso 1 1 calc R
C14 C 0.8055(6) 0.3928(5) 0.6994(5) 0.0399(17) Uani 1 1 d .
H14A H 0.8232 0.4193 0.7580 0.048 Uiso 1 1 calc R
C15 C 0.8606(6) 0.4290(5) 0.6521(5) 0.0416(18) Uani 1 1 d .
H15A H 0.9176 0.4800 0.6784 0.050 Uiso 1 1 calc R
C16 C 0.8320(5) 0.3901(5) 0.5645(6) 0.0408(18) Uani 1 1 d .
C17 C 0.8873(7) 0.4237(7) 0.5110(7) 0.065(3) Uani 1 1 d .
H17A H 0.9448 0.4745 0.5355 0.078 Uiso 1 1 calc R
C18 C 0.8589(7) 0.3841(7) 0.4261(7) 0.063(3) Uani 1 1 d .
H18A H 0.8982 0.4062 0.3939 0.075 Uiso 1 1 calc R
C19 C 0.7679(6) 0.3080(5) 0.3851(6) 0.0448(19) Uani 1 1 d .
C20 C 0.7347(7) 0.2652(7) 0.2962(6) 0.059(2) Uani 1 1 d .
H20A H 0.7720 0.2851 0.2619 0.070 Uiso 1 1 calc R
C21 C 0.6470(7) 0.1941(6) 0.2614(6) 0.051(2) Uani 1 1 d .
H21A H 0.6226 0.1657 0.2026 0.061 Uiso 1 1 calc R
C22 C 0.5950(6) 0.1650(5) 0.3158(5) 0.0384(16) Uani 1 1 d .
H22A H 0.5360 0.1157 0.2916 0.046 Uiso 1 1 calc R
C23 C 0.7106(5) 0.2733(5) 0.4349(5) 0.0318(14) Uani 1 1 d .
C24 C 0.7442(5) 0.3135(4) 0.5264(5) 0.0324(15) Uani 1 1 d .
C25 C 0.4922(5) 0.2795(5) 0.6802(5) 0.0346(15) Uani 1 1 d .
H25A H 0.5192 0.2330 0.7070 0.041 Uiso 1 1 calc R
C26 C 0.4713(6) 0.3434(5) 0.7325(5) 0.0419(17) Uani 1 1 d .
H26A H 0.4850 0.3403 0.7922 0.050 Uiso 1 1 calc R
C27 C 0.4302(6) 0.4102(6) 0.6928(6) 0.047(2) Uani 1 1 d .
H27A H 0.4147 0.4536 0.7256 0.056 Uiso 1 1 calc R
C28 C 0.4106(5) 0.4142(5) 0.6021(5) 0.0345(15) Uani 1 1 d .
C29 C 0.3692(6) 0.4848(5) 0.5578(6) 0.0440(19) Uani 1 1 d .
H29A H 0.3519 0.5286 0.5885 0.053 Uiso 1 1 calc R
C30 C 0.3556(6) 0.4878(5) 0.4740(6) 0.0447(19) Uani 1 1 d .
H30A H 0.3302 0.5350 0.4470 0.054 Uiso 1 1 calc R
C31 C 0.3785(5) 0.4210(5) 0.4230(5) 0.0356(16) Uani 1 1 d .
C32 C 0.3662(6) 0.4243(5) 0.3347(5) 0.0436(18) Uani 1 1 d .
H32A H 0.3423 0.4715 0.3065 0.052 Uiso 1 1 calc R
C33 C 0.3896(7) 0.3576(5) 0.2889(5) 0.048(2) Uani 1 1 d .
H33A H 0.3816 0.3590 0.2300 0.057 Uiso 1 1 calc R
C34 C 0.4254(6) 0.2884(5) 0.3334(5) 0.0416(17) Uani 1 1 d .
H34A H 0.4394 0.2426 0.3020 0.050 Uiso 1 1 calc R
C35 C 0.4180(5) 0.3504(4) 0.4632(5) 0.0287(14) Uani 1 1 d .
C36 C 0.4361(5) 0.3477(4) 0.5550(5) 0.0290(14) Uani 1 1 d .
C37 C 0.0979(6) -0.0661(6) 0.0762(5) 0.0394(17) Uani 1 1 d .
H37A H 0.1640 -0.0339 0.1140 0.047 Uiso 1 1 calc R
C38 C 0.0773(6) -0.0825(6) -0.0135(5) 0.048(2) Uani 1 1 d .
H38A H 0.1291 -0.0636 -0.0344 0.057 Uiso 1 1 calc R
C39 C -0.0203(7) -0.1269(6) -0.0716(5) 0.049(2) Uani 1 1 d .
H39A H -0.0363 -0.1377 -0.1324 0.059 Uiso 1 1 calc R
C40 C -0.0956(6) -0.1556(6) -0.0364(5) 0.0420(18) Uani 1 1 d .
C41 C -0.2000(7) -0.2010(7) -0.0938(6) 0.059(2) Uani 1 1 d .
H41A H -0.2179 -0.2130 -0.1548 0.070 Uiso 1 1 calc R
C42 C -0.2717(7) -0.2262(7) -0.0596(6) 0.061(3) Uani 1 1 d .
H42A H -0.3394 -0.2524 -0.0976 0.074 Uiso 1 1 calc R
C43 C -0.2456(6) -0.2135(6) 0.0342(5) 0.0434(18) Uani 1 1 d .
C44 C -0.3172(7) -0.2445(7) 0.0715(7) 0.060(2) Uani 1 1 d .
H44A H -0.3845 -0.2752 0.0356 0.073 Uiso 1 1 calc R
C45 C -0.2865(6) -0.2287(7) 0.1627(7) 0.058(2) Uani 1 1 d .
H45A H -0.3332 -0.2469 0.1891 0.069 Uiso 1 1 calc R
C46 C -0.1848(6) -0.1854(5) 0.2143(5) 0.0414(17) Uani 1 1 d .
H46A H -0.1651 -0.1754 0.2757 0.050 Uiso 1 1 calc R
C47 C -0.1433(5) -0.1701(5) 0.0920(5) 0.0334(15) Uani 1 1 d .
C48 C -0.0675(5) -0.1393(5) 0.0555(5) 0.0346(15) Uani 1 1 d .
C49 C 0.0799(7) -0.2806(6) 0.1360(6) 0.051(2) Uani 1 1 d .
H49A H 0.1337 -0.2358 0.1321 0.061 Uiso 1 1 calc R
C50 C 0.0334(9) -0.3607(8) 0.0714(7) 0.070(3) Uani 1 1 d .
H50A H 0.0557 -0.3682 0.0254 0.083 Uiso 1 1 calc R
C51 C -0.0447(10) -0.4275(8) 0.0762(7) 0.078(3) Uani 1 1 d .
H51A H -0.0777 -0.4802 0.0327 0.093 Uiso 1 1 calc R
C52 C -0.0747(7) -0.4159(6) 0.1479(6) 0.057(2) Uani 1 1 d .
C53 C -0.1534(8) -0.4835(7) 0.1607(8) 0.078(3) Uani 1 1 d .
H53A H -0.1884 -0.5377 0.1191 0.093 Uiso 1 1 calc R
C54 C -0.1775(8) -0.4712(7) 0.2293(9) 0.073(3) Uani 1 1 d .
H54A H -0.2306 -0.5158 0.2344 0.088 Uiso 1 1 calc R
C55 C -0.1238(6) -0.3899(6) 0.2979(7) 0.054(2) Uani 1 1 d .
C56 C -0.1426(8) -0.3762(7) 0.3749(8) 0.071(3) Uani 1 1 d .
H56A H -0.1926 -0.4207 0.3843 0.086 Uiso 1 1 calc R
C57 C -0.0879(9) -0.2978(8) 0.4365(7) 0.076(3) Uani 1 1 d .
H57A H -0.0992 -0.2887 0.4885 0.092 Uiso 1 1 calc R
C58 C -0.0151(8) -0.2319(6) 0.4198(6) 0.058(2) Uani 1 1 d .
H58A H 0.0218 -0.1784 0.4618 0.070 Uiso 1 1 calc R
C59 C -0.0474(5) -0.3209(5) 0.2870(5) 0.0376(16) Uani 1 1 d .
C60 C -0.0227(6) -0.3330(5) 0.2101(5) 0.0388(17) Uani 1 1 d .
O1 O 0.3931(3) 0.0474(3) 0.3374(3) 0.0265(9) Uani 1 1 d .
O2 O 0.2434(3) -0.0956(3) 0.2713(3) 0.0290(10) Uani 1 1 d .
O3 O 0.4191(3) -0.1151(3) 0.3504(3) 0.0240(9) Uani 1 1 d .
O4 O 0.2624(7) -0.3361(6) 0.0261(8) 0.131(4) Uani 1 1 d .
O5 O 0.4362(7) -0.3015(6) 0.0561(6) 0.097(3) Uani 1 1 d .
O6 O 0.3201(13) -0.2738(7) -0.0799(5) 0.175(7) Uani 1 1 d .
O7 O 0.2027(3) -0.0549(3) 0.4397(3) 0.0326(10) Uani 1 1 d .
O8 O 0.3285(3) 0.1083(3) 0.4942(3) 0.0280(9) Uani 1 1 d .
O9 O 0.3970(3) -0.0268(3) 0.5140(3) 0.0235(9) Uani 1 1 d .
O10 O 0.0111(4) -0.1608(4) 0.6291(5) 0.0666(19) Uani 1 1 d .
O11 O 0.0688(6) -0.0919(8) 0.7825(5) 0.116(4) Uani 1 1 d .
O12 O 0.0025(4) -0.0082(5) 0.6649(5) 0.075(2) Uani 1 1 d .
O1W O 0.1915(4) 0.0781(3) 0.2820(3) 0.0365(11) Uani 1 1 d .
O2W O 0.2792(12) -0.4946(13) 0.1266(11) 0.093(5) Uani 0.50 1 d P
O3W O 0.0907(10) -0.2799(11) -0.1599(13) 0.093(5) Uani 0.50 1 d P
O4W O 0.4448(17) -0.4960(12) 0.0632(11) 0.110(7) Uani 0.50 1 d P
O5W O 0.4520(8) -0.3727(8) -0.1597(7) 0.122(3) Uani 1 1 d .
O6W O -0.1122(11) -0.3944(9) -0.1620(10) 0.081(5) Uani 0.50 1 d P
O7W O -0.1108(16) -0.3447(13) -0.3240(16) 0.154(11) Uani 0.50 1 d P
O8W O -0.2008(5) -0.2110(4) -0.4150(5) 0.068(2) 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 La1 O3 77.77(14) 2_656 2_656
O9 La1 O8 129.95(14) 2_656 .
O3 La1 O8 93.91(14) 2_656 .
O9 La1 O1 80.60(14) 2_656 .
O3 La1 O1 142.52(14) 2_656 .
O8 La1 O1 77.18(14) . .
O9 La1 O9 75.13(14) 2_656 .
O3 La1 O9 71.95(13) 2_656 .
O8 La1 O9 55.68(13) . .
O1 La1 O9 73.12(13) . .
O9 La1 N4 142.03(16) 2_656 .
O3 La1 N4 132.50(15) 2_656 .
O8 La1 N4 77.33(16) . .
O1 La1 N4 81.59(15) . .
O9 La1 N4 130.08(15) . .
O9 La1 N1 71.42(15) 2_656 .
O3 La1 N1 122.43(15) 2_656 .
O8 La1 N1 142.78(16) . .
O1 La1 N1 77.73(15) . .
O9 La1 N1 138.48(14) . .
N4 La1 N1 72.16(17) . .
O9 La1 N2 88.77(15) 2_656 .
O3 La1 N2 73.49(15) 2_656 .
O8 La1 N2 136.49(15) . .
O1 La1 N2 136.30(15) . .
O9 La1 N2 144.20(14) . .
N4 La1 N2 81.45(16) . .
N1 La1 N2 58.76(16) . .
O9 La1 N3 149.35(15) 2_656 .
O3 La1 N3 74.54(15) 2_656 .
O8 La1 N3 65.45(14) . .
O1 La1 N3 129.91(14) . .
O9 La1 N3 107.85(14) . .
N4 La1 N3 59.22(16) . .
N1 La1 N3 113.50(16) . .
N2 La1 N3 71.04(16) . .
O9 La1 P2 103.15(10) 2_656 .
O3 La1 P2 82.14(10) 2_656 .
O8 La1 P2 27.32(10) . .
O1 La1 P2 73.44(10) . .
O9 La1 P2 28.37(9) . .
N4 La1 P2 103.46(12) . .
N1 La1 P2 151.18(12) . .
N2 La1 P2 149.96(12) . .
N3 La1 P2 85.91(11) . .
O9 La1 La1 39.75(10) 2_656 2_656
O3 La1 La1 70.62(10) 2_656 2_656
O8 La1 La1 90.67(10) . 2_656
O1 La1 La1 73.14(10) . 2_656
O9 La1 La1 35.39(9) . 2_656
N4 La1 La1 153.92(11) . 2_656
N1 La1 La1 107.72(12) . 2_656
N2 La1 La1 121.58(12) . 2_656
N3 La1 La1 135.91(11) . 2_656
P2 La1 La1 63.53(3) . 2_656
O2 La2 O7 81.63(16) . .
O2 La2 O12 147.08(18) . 2_556
O7 La2 O12 84.5(2) . 2_556
O2 La2 O1W 70.58(16) . .
O7 La2 O1W 83.95(16) . .
O12 La2 O1W 78.4(2) 2_556 .
O2 La2 N5 81.02(16) . .
O7 La2 N5 159.05(16) . .
O12 La2 N5 104.1(2) 2_556 .
O1W La2 N5 79.27(16) . .
O2 La2 N8 114.82(18) . .
O7 La2 N8 80.99(17) . .
O12 La2 N8 92.1(2) 2_556 .
O1W La2 N8 162.90(17) . .
N5 La2 N8 117.13(17) . .
O2 La2 N7 75.16(17) . .
O7 La2 N7 117.59(18) . .
O12 La2 N7 137.37(19) 2_556 .
O1W La2 N7 136.00(17) . .
N5 La2 N7 68.73(18) . .
N8 La2 N7 59.57(19) . .
O2 La2 N6 134.06(16) . .
O7 La2 N6 140.73(17) . .
O12 La2 N6 71.42(19) 2_556 .
O1W La2 N6 119.26(16) . .
N5 La2 N6 59.85(17) . .
N8 La2 N6 69.73(19) . .
N7 La2 N6 69.09(18) . .
O3 P1 O2 112.0(3) . .
O3 P1 O1 113.9(2) . .
O2 P1 O1 112.3(3) . .
O3 P1 C1 107.3(3) . .
O2 P1 C1 102.6(3) . .
O1 P1 C1 107.8(3) . .
O8 P2 O7 115.0(3) . .
O8 P2 O9 105.7(2) . .
O7 P2 O9 114.3(3) . .
O8 P2 C7 108.0(3) . .
O7 P2 C7 104.7(3) . .
O9 P2 C7 108.9(3) . .
O8 P2 La1 49.44(16) . .
O7 P2 La1 134.19(19) . .
O9 P2 La1 56.23(16) . .
C7 P2 La1 120.9(2) . .
O6 S1 O5 118.1(8) . .
O6 S1 O4 111.0(8) . .
O5 S1 O4 107.6(7) . .
O6 S1 C3 107.5(5) . .
O5 S1 C3 106.7(4) . .
O4 S1 C3 105.0(4) . .
O10 S2 O11 115.9(6) . .
O10 S2 O12 109.5(4) . .
O11 S2 O12 111.6(6) . .
O10 S2 C9 106.8(3) . .
O11 S2 C9 107.2(4) . .
O12 S2 C9 105.1(4) . .
C22 N1 C23 117.6(6) . .
C22 N1 La1 120.1(4) . .
C23 N1 La1 122.3(4) . .
C13 N2 C24 116.9(6) . .
C13 N2 La1 120.8(4) . .
C24 N2 La1 122.1(4) . .
C25 N3 C36 118.0(6) . .
C25 N3 La1 121.4(4) . .
C36 N3 La1 120.3(4) . .
C34 N4 C35 117.6(6) . .
C34 N4 La1 120.2(4) . .
C35 N4 La1 122.1(4) . .
C37 N5 C48 117.1(6) . .
C37 N5 La2 119.5(4) . .
C48 N5 La2 122.0(4) . .
C46 N6 C47 117.6(6) . .
C46 N6 La2 122.4(5) . .
C47 N6 La2 119.8(4) . .
C49 N7 C60 118.3(7) . .
C49 N7 La2 121.3(5) . .
C60 N7 La2 117.7(5) . .
C58 N8 C59 118.1(7) . .
C58 N8 La2 121.2(5) . .
C59 N8 La2 117.6(5) . .
C6 C1 C2 117.5(6) . .
C6 C1 P1 123.3(5) . .
C2 C1 P1 118.9(5) . .
C3 C2 C1 122.0(7) . .
C2 C3 C4 119.3(7) . .
C2 C3 S1 119.1(6) . .
C4 C3 S1 121.6(6) . .
C5 C4 C3 119.2(7) . .
C4 C5 C6 121.1(8) . .
C5 C6 C1 120.8(7) . .
C12 C7 C8 118.0(6) . .
C12 C7 P2 121.9(5) . .
C8 C7 P2 120.1(5) . .
C9 C8 C7 120.3(6) . .
C10 C9 C8 120.8(6) . .
C10 C9 S2 120.5(5) . .
C8 C9 S2 118.7(5) . .
C9 C10 C11 119.5(7) . .
C12 C11 C10 119.3(6) . .
C11 C12 C7 122.1(6) . .
N2 C13 C14 123.9(7) . .
C15 C14 C13 118.8(7) . .
C14 C15 C16 119.9(7) . .
C15 C16 C24 118.5(7) . .
C15 C16 C17 123.0(7) . .
C24 C16 C17 118.5(8) . .
C18 C17 C16 122.1(7) . .
C17 C18 C19 120.2(7) . .
C23 C19 C20 118.2(7) . .
C23 C19 C18 119.6(8) . .
C20 C19 C18 122.2(7) . .
C21 C20 C19 119.0(7) . .
C20 C21 C22 118.6(8) . .
N1 C22 C21 124.5(7) . .
N1 C23 C19 122.1(7) . .
N1 C23 C24 118.4(6) . .
C19 C23 C24 119.5(6) . .
N2 C24 C16 121.9(7) . .
N2 C24 C23 118.2(6) . .
C16 C24 C23 119.9(7) . .
N3 C25 C26 125.0(7) . .
C27 C26 C25 117.4(7) . .
C26 C27 C28 120.5(7) . .
C36 C28 C27 118.0(7) . .
C36 C28 C29 119.5(7) . .
C27 C28 C29 122.4(7) . .
C30 C29 C28 120.3(7) . .
C29 C30 C31 122.2(7) . .
C32 C31 C35 117.7(7) . .
C32 C31 C30 122.9(7) . .
C35 C31 C30 119.4(7) . .
C33 C32 C31 120.1(7) . .
C32 C33 C34 118.2(8) . .
N4 C34 C33 123.8(7) . .
N4 C35 C31 122.5(7) . .
N4 C35 C36 118.4(6) . .
C31 C35 C36 119.0(6) . .
N3 C36 C28 121.1(6) . .
N3 C36 C35 119.5(6) . .
C28 C36 C35 119.4(6) . .
N5 C37 C38 124.3(7) . .
C39 C38 C37 119.4(8) . .
C38 C39 C40 118.1(7) . .
C48 C40 C39 118.9(7) . .
C48 C40 C41 120.2(7) . .
C39 C40 C41 120.9(7) . .
C42 C41 C40 120.4(8) . .
C41 C42 C43 121.1(8) . .
C44 C43 C47 118.3(8) . .
C44 C43 C42 122.2(7) . .
C47 C43 C42 119.5(7) . .
C45 C44 C43 118.9(8) . .
C44 C45 C46 118.9(8) . .
N6 C46 C45 124.0(8) . .
N6 C47 C43 122.3(7) . .
N6 C47 C48 118.2(6) . .
C43 C47 C48 119.5(7) . .
N5 C48 C40 122.2(7) . .
N5 C48 C47 118.6(6) . .
C40 C48 C47 119.2(6) . .
N7 C49 C50 123.0(9) . .
C51 C50 C49 119.5(10) . .
C50 C51 C52 119.1(9) . .
C51 C52 C60 117.2(9) . .
C51 C52 C53 123.4(9) . .
C60 C52 C53 119.4(9) . .
C54 C53 C52 121.5(9) . .
C53 C54 C55 121.9(9) . .
C56 C55 C59 117.6(8) . .
C56 C55 C54 124.1(9) . .
C59 C55 C54 118.3(9) . .
C57 C56 C55 120.3(9) . .
C56 C57 C58 118.5(9) . .
N8 C58 C57 123.4(8) . .
N8 C59 C55 122.1(8) . .
N8 C59 C60 118.0(7) . .
C55 C59 C60 119.9(7) . .
N7 C60 C52 122.7(8) . .
N7 C60 C59 118.4(6) . .
C52 C60 C59 118.9(8) . .
P1 O1 La1 133.9(3) . .
P1 O2 La2 149.8(3) . .
P1 O3 La1 139.3(2) . 2_656
S1 O4 O2W 125.0(7) . .
S1 O5 O4W 123.6(7) . .
P2 O7 La2 145.2(3) . .
P2 O8 La1 103.2(2) . .
P2 O9 La1 157.8(2) . 2_656
P2 O9 La1 95.40(19) . .
La1 O9 La1 104.87(14) 2_656 .
S2 O10 O8W 109.1(3) . 1_556
S2 O12 La2 141.6(5) . 2_556
La2 O1W O8W 111.9(2) . 2
O6W O2W O4W 146.1(9) 2_545 .
O6W O2W O4 123.1(7) 2_545 .
O4W O2W O4 81.9(6) . .
O5W O4W O5 147.4(8) 2_645 .
O5W O4W O2W 104.7(7) 2_645 .
O5 O4W O2W 79.3(6) . .
O6W O7W O8W 126.8(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O9 2.434(4) 2_656
La1 O3 2.438(4) 2_656
La1 O8 2.512(4) .
La1 O1 2.582(4) .
La1 O9 2.688(4) .
La1 N4 2.772(6) .
La1 N1 2.778(5) .
La1 N2 2.778(5) .
La1 N3 2.802(5) .
La1 P2 3.2192(16) .
La1 La1 4.0632(7) 2_656
La2 O2 2.339(4) .
La2 O7 2.356(4) .
La2 O12 2.478(6) 2_556
La2 O1W 2.611(5) .
La2 N5 2.690(6) .
La2 N8 2.732(6) .
La2 N7 2.732(6) .
La2 N6 2.779(5) .
P1 O3 1.517(4) .
P1 O2 1.517(4) .
P1 O1 1.517(4) .
P1 C1 1.835(6) .
P2 O8 1.518(5) .
P2 O7 1.522(4) .
P2 O9 1.536(4) .
P2 C7 1.816(7) .
S1 O6 1.369(8) .
S1 O5 1.417(8) .
S1 O4 1.464(10) .
S1 C3 1.784(8) .
S2 O10 1.420(6) .
S2 O11 1.424(8) .
S2 O12 1.462(8) .
S2 C9 1.761(7) .
N1 C22 1.318(9) .
N1 C23 1.357(8) .
N2 C13 1.340(9) .
N2 C24 1.364(9) .
N3 C25 1.323(9) .
N3 C36 1.368(8) .
N4 C34 1.334(9) .
N4 C35 1.365(8) .
N5 C37 1.330(9) .
N5 C48 1.364(8) .
N6 C46 1.332(9) .
N6 C47 1.352(9) .
N7 C49 1.312(10) .
N7 C60 1.343(10) .
N8 C58 1.329(10) .
N8 C59 1.358(9) .
C1 C6 1.385(9) .
C1 C2 1.396(9) .
C2 C3 1.374(10) .
C3 C4 1.400(11) .
C4 C5 1.369(12) .
C5 C6 1.381(10) .
C7 C12 1.386(9) .
C7 C8 1.386(8) .
C8 C9 1.384(9) .
C9 C10 1.381(10) .
C10 C11 1.381(10) .
C11 C12 1.379(10) .
C13 C14 1.391(10) .
C14 C15 1.355(11) .
C15 C16 1.384(11) .
C16 C24 1.412(9) .
C16 C17 1.428(12) .
C17 C18 1.348(13) .
C18 C19 1.438(11) .
C19 C23 1.402(10) .
C19 C20 1.410(12) .
C20 C21 1.363(12) .
C21 C22 1.391(11) .
C23 C24 1.436(10) .
C25 C26 1.396(10) .
C26 C27 1.359(11) .
C27 C28 1.413(11) .
C28 C36 1.410(9) .
C28 C29 1.438(10) .
C29 C30 1.317(12) .
C30 C31 1.429(11) .
C31 C32 1.396(11) .
C31 C35 1.402(9) .
C32 C33 1.381(12) .
C33 C34 1.389(10) .
C35 C36 1.431(10) .
C37 C38 1.380(11) .
C38 C39 1.372(11) .
C39 C40 1.410(11) .
C40 C48 1.396(10) .
C40 C41 1.441(11) .
C41 C42 1.346(13) .
C42 C43 1.429(12) .
C43 C44 1.394(12) .
C43 C47 1.415(9) .
C44 C45 1.381(14) .
C45 C46 1.385(11) .
C47 C48 1.436(10) .
C49 C50 1.397(13) .
C50 C51 1.358(16) .
C51 C52 1.404(15) .
C52 C60 1.411(10) .
C52 C53 1.429(15) .
C53 C54 1.304(16) .
C54 C55 1.448(14) .
C55 C56 1.393(14) .
C55 C59 1.402(11) .
C56 C57 1.364(14) .
C57 C58 1.387(13) .
C59 C60 1.437(11) .
O3 La1 2.438(4) 2_656
O4 O2W 2.96(2) .
O5 O4W 2.935(18) .
O9 La1 2.434(4) 2_656
O10 O8W 2.810(8) 1_556
O12 La2 2.478(6) 2_556
O1W O8W 2.791(9) 2
O2W O6W 2.88(2) 2_545
O2W O4W 2.95(3) .
O4W O5W 2.93(2) 2_645
O6W O7W 2.80(3) .
O7W O8W 2.84(2) .
