#------------------------------------------------------------------------------
#$Date: 2019-01-30 01:17:29 +0100 (Wed 30 de Jan de 2019) $
#$Revision: 213381 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/88/7048820.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_7048820
loop_
_publ_author_name
'Wang, Si-Yuan'
'Gao, Song'
'Dai, Jun-Wei'
'Shi, Yan-Ru'
'Dong, Xin'
'Weng, Weizheng'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Carbonate and phosphite encaged in the frameworks constructed by square
 lanthanum aminopolycarboxylates and sodium chlorides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT04940H
_journal_year                    2019
_chemical_formula_moiety         '0.25(C240 H288 K48 La16 N32 O252), 4(O)'
_chemical_formula_sum            'C60 H118 K12 La4 N8 O67'
_chemical_formula_weight         3048.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_audit_creation_date             2017-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-12-11 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.532(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.8933(10)
_cell_length_b                   9.4679(4)
_cell_length_c                   34.2291(14)
_cell_measurement_temperature    173.15
_cell_volume                     10406.0(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23750
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.115
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92938
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_description       block
_exptl_crystal_F_000             6104
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         8712
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0331P)²+256.5792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6855
_reflns_number_total             8712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04940h2.cif
_cod_data_source_block           r
_cod_database_code               7048820
_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_max   0.898
_shelx_estimated_absorpt_t_min   0.473
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O22) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20), C29(H29), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C21(H21A,
 H21B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C38(H38A,H38B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
La1 La 0.56927(2) 0.51641(6) 0.16578(2) 0.02609(16) Uani 1 1 d . . .
La2 La 0.39343(2) 0.51475(6) 0.16179(2) 0.02316(16) Uani 1 1 d . . .
C1 C 0.4834(3) 0.3957(11) 0.1758(3) 0.028(2) Uani 1 1 d . . .
C2 C 0.4242(3) 0.6285(12) 0.2478(3) 0.037(3) Uani 1 1 d . . .
C11 C 0.5778(3) 0.7511(11) 0.0843(3) 0.031(2) Uani 1 1 d . . .
H11A H 0.5663 0.6869 0.0617 0.037 Uiso 1 1 calc R . .
H11B H 0.5906 0.8328 0.0735 0.037 Uiso 1 1 calc R . .
C12 C 0.5429(3) 0.8022(14) 0.1034(4) 0.048(3) Uani 1 1 d . . .
C13 C 0.6331(3) 0.7788(10) 0.1422(3) 0.025(2) Uani 1 1 d . . .
H13A H 0.6134 0.8466 0.1500 0.031 Uiso 1 1 calc R . .
H13B H 0.6522 0.8325 0.1289 0.031 Uiso 1 1 calc R . .
C14 C 0.6583(3) 0.7066(11) 0.1796(3) 0.028(2) Uani 1 1 d . . .
C15 C 0.6477(3) 0.2955(11) 0.1381(3) 0.027(2) Uani 1 1 d . . .
H15A H 0.6713 0.3626 0.1436 0.033 Uiso 1 1 calc R . .
H15B H 0.6558 0.2143 0.1232 0.033 Uiso 1 1 calc R . .
C16 C 0.6390(4) 0.2442(13) 0.1773(3) 0.044(3) Uani 1 1 d . . .
C17 C 0.5793(3) 0.2588(11) 0.0961(3) 0.027(2) Uani 1 1 d . . .
H17A H 0.5767 0.1891 0.1169 0.033 Uiso 1 1 calc R . .
H17B H 0.5882 0.2078 0.0741 0.033 Uiso 1 1 calc R . .
C18 C 0.5375(3) 0.3278(12) 0.0802(3) 0.032(3) Uani 1 1 d . . .
C19 C 0.6402(3) 0.5938(11) 0.0956(3) 0.026(2) Uani 1 1 d . . .
H19 H 0.6655 0.5758 0.1171 0.031 Uiso 1 1 calc R . .
C20 C 0.6224(3) 0.4511(10) 0.0802(3) 0.024(2) Uani 1 1 d . . .
H20 H 0.5961 0.4691 0.0600 0.029 Uiso 1 1 calc R . .
C21 C 0.3477(3) 0.7497(10) 0.0807(3) 0.027(2) Uani 1 1 d . . .
H21A H 0.3301 0.8321 0.0703 0.032 Uiso 1 1 calc R . .
H21B H 0.3485 0.6861 0.0579 0.032 Uiso 1 1 calc R . .
C22 C 0.3912(3) 0.7993(13) 0.0990(4) 0.049(3) Uani 1 1 d . . .
C23 C 0.3191(3) 0.7797(10) 0.1383(3) 0.028(2) Uani 1 1 d . . .
H23A H 0.2943 0.8349 0.1252 0.034 Uiso 1 1 calc R . .
H23B H 0.3427 0.8457 0.1465 0.034 Uiso 1 1 calc R . .
C24 C 0.3103(3) 0.7041(10) 0.1752(3) 0.025(2) Uani 1 1 d . . .
C25 C 0.3026(3) 0.2922(11) 0.1325(3) 0.027(2) Uani 1 1 d . . .
H25A H 0.2886 0.2096 0.1176 0.032 Uiso 1 1 calc R . .
H25B H 0.2807 0.3571 0.1374 0.032 Uiso 1 1 calc R . .
C26 C 0.3280(3) 0.2426(11) 0.1721(3) 0.030(2) Uani 1 1 d . . .
C27 C 0.3517(3) 0.2605(10) 0.0900(3) 0.026(2) Uani 1 1 d . . .
H27A H 0.3333 0.2109 0.0675 0.031 Uiso 1 1 calc R . .
H27B H 0.3635 0.1894 0.1106 0.031 Uiso 1 1 calc R . .
C28 C 0.3868(3) 0.3313(11) 0.0751(3) 0.029(2) Uani 1 1 d . . .
C29 C 0.2905(3) 0.5945(10) 0.0912(3) 0.021(2) Uani 1 1 d . . .
H29 H 0.2756 0.5737 0.1131 0.026 Uiso 1 1 calc R . .
C30 C 0.3009(3) 0.4514(9) 0.0750(3) 0.021(2) Uani 1 1 d . . .
H30 H 0.3182 0.4710 0.0549 0.025 Uiso 1 1 calc R . .
C31 C 0.6543(3) 0.6769(11) 0.0620(3) 0.035(3) Uani 1 1 d . . .
H31A H 0.6294 0.7030 0.0413 0.042 Uiso 1 1 calc R . .
H31B H 0.6680 0.7654 0.0733 0.042 Uiso 1 1 calc R . .
C32 C 0.6843(3) 0.5933(12) 0.0423(3) 0.037(3) Uani 1 1 d . . .
H32A H 0.6917 0.6499 0.0206 0.044 Uiso 1 1 calc R . .
H32B H 0.7102 0.5727 0.0624 0.044 Uiso 1 1 calc R . .
C33 C 0.6642(3) 0.4573(12) 0.0256(3) 0.037(3) Uani 1 1 d . . .
H33A H 0.6837 0.4027 0.0132 0.044 Uiso 1 1 calc R . .
H33B H 0.6390 0.4779 0.0047 0.044 Uiso 1 1 calc R . .
C34 C 0.6523(3) 0.3712(11) 0.0588(3) 0.030(2) Uani 1 1 d . . .
H34A H 0.6778 0.3458 0.0787 0.036 Uiso 1 1 calc R . .
H34B H 0.6388 0.2825 0.0474 0.036 Uiso 1 1 calc R . .
C35 C 0.2597(3) 0.6787(11) 0.0593(3) 0.030(2) Uani 1 1 d . . .
H35A H 0.2512 0.7651 0.0718 0.036 Uiso 1 1 calc R . .
H35B H 0.2741 0.7087 0.0381 0.036 Uiso 1 1 calc R . .
C36 C 0.2209(3) 0.5959(12) 0.0402(3) 0.038(3) Uani 1 1 d . . .
H36A H 0.2053 0.5701 0.0608 0.045 Uiso 1 1 calc R . .
H36B H 0.2026 0.6546 0.0197 0.045 Uiso 1 1 calc R . .
C37 C 0.2334(3) 0.4639(11) 0.0210(3) 0.032(2) Uani 1 1 d . . .
H37A H 0.2481 0.4897 -0.0003 0.038 Uiso 1 1 calc R . .
H37B H 0.2082 0.4091 0.0087 0.038 Uiso 1 1 calc R . .
C38 C 0.2622(3) 0.3732(11) 0.0531(3) 0.029(2) Uani 1 1 d . . .
H38A H 0.2462 0.3408 0.0728 0.035 Uiso 1 1 calc R . .
H38B H 0.2708 0.2884 0.0400 0.035 Uiso 1 1 calc R . .
N1 N 0.6099(2) 0.6758(8) 0.1140(2) 0.0219(17) Uani 1 1 d . . .
N2 N 0.6113(2) 0.3655(8) 0.1132(2) 0.0231(17) Uani 1 1 d . . .
N3 N 0.3292(2) 0.6745(8) 0.1102(2) 0.0231(18) Uani 1 1 d . . .
N4 N 0.3271(2) 0.3647(8) 0.1074(2) 0.0197(17) Uani 1 1 d . . .
O1 O 0.4804(2) 0.5255(7) 0.1645(2) 0.0346(16) Uani 1 1 d . . .
O2 O 0.51898(19) 0.3338(7) 0.1823(2) 0.0314(16) Uani 1 1 d . . .
O3 O 0.4502(2) 0.3303(7) 0.1795(2) 0.0323(16) Uani 1 1 d . . .
O4 O 0.4378(2) 0.6942(8) 0.2815(2) 0.0381(18) Uani 1 1 d . . .
O5 O 0.4219(2) 0.6979(7) 0.2146(2) 0.0342(17) Uani 1 1 d . . .
O6 O 0.4135(2) 0.5017(7) 0.2479(2) 0.0395(18) Uani 1 1 d . . .
O11 O 0.5341(2) 0.7337(8) 0.1317(2) 0.0367(18) Uani 1 1 d . . .
O12 O 0.5220(4) 0.8980(18) 0.0872(5) 0.172(9) Uani 1 1 d . . .
O13 O 0.6435(2) 0.5975(8) 0.19113(19) 0.0346(17) Uani 1 1 d . . .
O14 O 0.6916(2) 0.7668(8) 0.1961(2) 0.0363(17) Uani 1 1 d . . .
O15 O 0.6109(2) 0.3005(8) 0.1913(2) 0.0357(17) Uani 1 1 d . . .
O16 O 0.6642(4) 0.1618(16) 0.1955(3) 0.133(6) Uani 1 1 d . . .
O17 O 0.5289(2) 0.4369(9) 0.0972(2) 0.0372(18) Uani 1 1 d . . .
O18 O 0.5139(2) 0.2671(9) 0.0509(2) 0.050(2) Uani 1 1 d . . .
O21 O 0.4127(2) 0.7338(7) 0.1275(2) 0.0324(17) Uani 1 1 d . . .
O22 O 0.4043(3) 0.9005(15) 0.0838(4) 0.143(6) Uani 1 1 d . U .
O23 O 0.3300(2) 0.5923(8) 0.18676(18) 0.0304(16) Uani 1 1 d . . .
O24 O 0.2849(2) 0.7634(8) 0.1926(2) 0.0346(17) Uani 1 1 d . . .
O25 O 0.3629(2) 0.2973(7) 0.18538(19) 0.0298(16) Uani 1 1 d . . .
O26 O 0.3110(3) 0.1580(12) 0.1904(3) 0.086(4) Uani 1 1 d . . .
O27 O 0.40235(19) 0.4399(8) 0.0928(2) 0.0340(17) Uani 1 1 d . . .
O28 O 0.3979(2) 0.2729(8) 0.0462(2) 0.0367(18) Uani 1 1 d . . .
O1W O 0.6066(7) -0.035(2) 0.2961(10) 0.274(16) Uani 1 1 d . . .
O2W O 0.2235(3) 0.4930(13) 0.1573(4) 0.104(4) Uani 1 1 d . . .
O5W O 0.5950(7) -0.0437(16) 0.2206(10) 0.272(16) Uani 1 1 d . . .
O6W O 0.3767(4) 0.0123(14) 0.0006(4) 0.109(4) Uani 1 1 d . . .
O7W O 0.2558(3) 0.6023(16) 0.2493(3) 0.118(6) Uani 1 1 d . . .
O8W O 0.4351(4) 1.0565(18) 0.1623(8) 0.224(12) Uani 1 1 d . . .
O9W O 0.5000 1.0202(14) 0.2500 0.063(3) Uani 1 2 d S T P
O10W O 0.4493(2) 0.4391(10) 0.0093(2) 0.050(2) Uani 1 1 d . . .
O11W O 0.4616(7) -0.007(2) -0.0146(6) 0.225(11) Uani 1 1 d . . .
O12W O 0.4397(12) 0.772(2) 0.0167(6) 0.35(2) Uani 1 1 d . . .
O13W O 0.5306(5) 1.0562(13) 0.1665(6) 0.175(8) Uani 1 1 d . . .
K4 K 0.45823(8) 0.0590(3) 0.06016(10) 0.0611(8) Uani 1 1 d . . .
K2 K 0.57169(9) 0.2184(3) 0.25168(7) 0.0487(7) Uani 1 1 d . . .
K3 K 0.46342(7) 0.6100(3) 0.07974(9) 0.0488(7) Uani 1 1 d . . .
K1 K 0.48505(8) 0.8102(3) 0.18337(9) 0.0531(7) Uani 1 1 d . . .
K5 K 0.31349(7) -0.0269(2) 0.24832(6) 0.0290(5) Uani 1 1 d . . .
K6 K 0.32256(9) 0.4205(3) 0.24720(7) 0.0499(7) Uani 1 1 d . . .
O14W O 0.7369(2) 0.4969(10) 0.1546(3) 0.068(3) 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 La1 C1 84.1(3) 2_655 .
N1 La1 C1 144.2(2) . .
N1 La1 C2 117.6(2) . 2_655
N1 La1 N2 61.5(2) . .
N1 La1 O1 125.1(2) . .
N1 La1 O6 130.0(2) . 2_655
N2 La1 C1 117.0(2) . .
N2 La1 C2 145.3(3) . 2_655
N2 La1 O1 128.4(2) . .
N2 La1 O6 127.0(2) . 2_655
O1 La1 C1 24.2(2) . .
O1 La1 C2 82.3(2) . 2_655
O2 La1 C1 23.3(2) . .
O2 La1 C2 86.3(2) . 2_655
O2 La1 N1 155.3(2) . .
O2 La1 N2 103.0(2) . .
O2 La1 O1 47.47(19) . .
O2 La1 O6 74.5(2) . 2_655
O2 La1 O17 76.7(2) . .
O4 La1 C1 86.5(2) 2_655 .
O4 La1 C2 23.9(3) 2_655 2_655
O4 La1 N1 102.7(2) 2_655 .
O4 La1 N2 156.0(2) 2_655 .
O4 La1 O1 75.1(2) 2_655 .
O4 La1 O2 97.5(2) 2_655 .
O4 La1 O6 47.7(2) 2_655 2_655
O4 La1 O11 71.4(2) 2_655 .
O4 La1 O13 77.4(2) 2_655 .
O4 La1 O17 138.5(2) 2_655 .
O6 La1 C1 81.5(2) 2_655 .
O6 La1 C2 23.7(2) 2_655 2_655
O6 La1 O1 89.46(19) 2_655 .
O11 La1 C1 90.8(2) . .
O11 La1 C2 95.3(3) . 2_655
O11 La1 N1 60.8(2) . .
O11 La1 N2 110.5(2) . .
O11 La1 O1 67.1(2) . .
O11 La1 O2 113.8(2) . .
O11 La1 O6 118.8(2) . 2_655
O11 La1 O13 102.9(2) . .
O11 La1 O17 73.7(2) . .
O13 La1 C1 154.1(2) . .
O13 La1 C2 73.0(2) . 2_655
O13 La1 N1 60.5(2) . .
O13 La1 N2 78.9(2) . .
O13 La1 O1 152.5(2) . .
O13 La1 O2 139.3(2) . .
O13 La1 O6 72.7(2) . 2_655
O13 La1 O17 132.7(2) . .
O15 La1 C1 95.8(2) . .
O15 La1 C2 91.6(3) . 2_655
O15 La1 N1 110.6(2) . .
O15 La1 N2 60.8(2) . .
O15 La1 O1 119.9(2) . .
O15 La1 O2 72.6(2) . .
O15 La1 O4 115.1(2) . 2_655
O15 La1 O6 68.5(2) . 2_655
O15 La1 O11 170.9(2) . .
O15 La1 O13 73.4(2) . .
O15 La1 O17 102.5(2) . .
O17 La1 C1 72.1(2) . .
O17 La1 C2 153.3(2) . 2_655
O17 La1 N1 78.8(2) . .
O17 La1 N2 60.1(2) . .
O17 La1 O1 71.0(2) . .
O17 La1 O6 151.2(2) . 2_655
C2 La2 C1 82.8(3) . .
N3 La2 C1 146.7(2) . .
N3 La2 C2 116.6(2) . .
N3 La2 N4 61.0(2) . .
N3 La2 O6 128.8(2) . .
N4 La2 C1 118.6(2) . .
N4 La2 C2 145.5(2) . .
O1 La2 C1 24.5(2) . .
O1 La2 C2 80.6(2) . .
O1 La2 N3 127.02(19) . .
O1 La2 N4 130.33(19) . .
O1 La2 O6 87.87(19) . .
O3 La2 C1 23.7(2) . .
O3 La2 C2 86.6(3) . .
O3 La2 N3 156.3(2) . .
O3 La2 N4 103.2(2) . .
O3 La2 O1 48.1(2) . .
O3 La2 O5 99.4(2) . .
O3 La2 O6 74.5(2) . .
O3 La2 O27 78.6(2) . .
O5 La2 C1 86.9(2) . .
O5 La2 C2 24.2(3) . .
O5 La2 N3 100.8(2) . .
O5 La2 N4 154.1(2) . .
O5 La2 O1 74.8(2) . .
O5 La2 O6 48.1(2) . .
O5 La2 O27 139.0(2) . .
O6 La2 C1 80.0(2) . .
O6 La2 C2 23.9(2) . .
O6 La2 N4 127.34(19) . .
O21 La2 C1 92.5(2) . .
O21 La2 C2 95.3(3) . .
O21 La2 N3 60.6(2) . .
O21 La2 N4 109.4(2) . .
O21 La2 O1 68.6(2) . .
O21 La2 O3 115.5(2) . .
O21 La2 O5 71.3(2) . .
O21 La2 O6 119.0(2) . .
O21 La2 O27 73.0(2) . .
O23 La2 C1 151.8(2) . .
O23 La2 C2 72.6(2) . .
O23 La2 N3 60.26(19) . .
O23 La2 N4 78.4(2) . .
O23 La2 O1 151.2(2) . .
O23 La2 O3 137.7(2) . .
O23 La2 O5 76.4(2) . .
O23 La2 O6 71.87(19) . .
O23 La2 O21 103.1(2) . .
O23 La2 O27 131.7(2) . .
O25 La2 C1 95.0(2) . .
O25 La2 C2 92.9(3) . .
O25 La2 N3 109.8(2) . .
O25 La2 N4 60.5(2) . .
O25 La2 O1 119.4(2) . .
O25 La2 O3 71.5(2) . .
O25 La2 O5 116.5(2) . .
O25 La2 O6 69.7(2) . .
O25 La2 O21 169.5(2) . .
O25 La2 O23 73.2(2) . .
O25 La2 O27 101.9(2) . .
O27 La2 C1 75.2(2) . .
O27 La2 C2 154.4(2) . .
O27 La2 N3 78.1(2) . .
O27 La2 N4 59.45(19) . .
O27 La2 O1 73.9(2) . .
O27 La2 O6 153.1(2) . .
La2 C1 La1 134.6(3) . .
O1 C1 La1 68.3(5) . .
O1 C1 La2 66.4(5) . .
O2 C1 La1 51.4(5) . .
O2 C1 La2 174.0(7) . .
O2 C1 O1 119.6(9) . .
O3 C1 La1 172.5(7) . .
O3 C1 La2 52.3(5) . .
O3 C1 O1 118.7(8) . .
O3 C1 O2 121.7(9) . .
La2 C2 La1 136.8(4) . 2_655
O4 C2 La1 51.6(5) . 2_655
O4 C2 La2 171.6(8) . .
O5 C2 La1 169.6(8) . 2_655
O5 C2 La2 53.1(5) . .
O5 C2 O4 118.5(10) . .
O6 C2 La1 68.3(6) . 2_655
O6 C2 La2 68.6(6) . .
O6 C2 O4 119.9(10) . .
O6 C2 O5 121.6(10) . .
N1 C11 C12 110.6(8) . .
C11 C12 K3 111.6(8) . .
O11 C12 C11 119.4(10) . .
O11 C12 K3 65.3(6) . .
O12 C12 C11 116.9(10) . .
O12 C12 O11 123.1(11) . .
O12 C12 K3 87.7(10) . .
N1 C13 C14 111.4(8) . .
C13 C14 K5 106.3(6) . 2_665
O13 C14 C13 117.3(9) . .
O13 C14 O14 126.8(10) . .
O13 C14 K5 115.8(6) . 2_665
O14 C14 C13 115.9(9) . .
O14 C14 K5 44.3(5) . 2_665
N2 C15 C16 111.8(8) . .
C15 C16 K6 116.4(8) . 2_655
O15 C16 C15 120.1(9) . .
O15 C16 K6 69.6(6) . 2_655
O16 C16 C15 115.1(10) . .
O16 C16 O15 124.0(11) . .
O16 C16 K6 78.9(9) . 2_655
N2 C17 C18 111.0(8) . .
O17 C18 C17 118.1(9) . .
O17 C18 O18 125.7(9) . .
O18 C18 C17 116.2(10) . .
C20 C19 C31 110.6(8) . .
N1 C19 C20 111.2(7) . .
N1 C19 C31 112.4(8) . .
C19 C20 C34 111.2(7) . .
N2 C20 C19 111.1(7) . .
N2 C20 C34 112.2(8) . .
N3 C21 C22 111.3(8) . .
C21 C22 K3 115.2(8) . .
O21 C22 C21 119.8(9) . .
O21 C22 K3 63.6(6) . .
O22 C22 C21 117.5(11) . .
O22 C22 O21 122.6(11) . .
O22 C22 K3 90.4(9) . .
N3 C23 C24 109.4(7) . .
O23 C24 C23 118.3(8) . .
O24 C24 C23 116.4(9) . .
O24 C24 O23 125.2(9) . .
N4 C25 C26 114.0(8) . .
C25 C26 K6 117.2(6) . .
O25 C26 C25 118.9(8) . .
O25 C26 K6 71.9(5) . .
O26 C26 C25 116.1(9) . .
O26 C26 O25 124.8(10) . .
O26 C26 K6 79.5(7) . .
N4 C27 C28 111.3(8) . .
O27 C28 C27 117.7(8) . .
O27 C28 O28 125.9(9) . .
O28 C28 C27 116.4(9) . .
C30 C29 C35 111.5(8) . .
N3 C29 C30 111.5(7) . .
N3 C29 C35 114.3(7) . .
C38 C30 C29 112.2(7) . .
N4 C30 C29 110.9(7) . .
N4 C30 C38 112.7(7) . .
C32 C31 C19 112.9(9) . .
C33 C32 C31 109.8(8) . .
C32 C33 C34 109.8(8) . .
C33 C34 C20 112.7(9) . .
C36 C35 C29 113.5(8) . .
C37 C36 C35 109.4(8) . .
C36 C37 C38 109.5(8) . .
C30 C38 C37 113.5(8) . .
C11 N1 La1 108.6(5) . .
C11 N1 C19 113.6(7) . .
C13 N1 La1 100.9(5) . .
C13 N1 C11 108.9(8) . .
C13 N1 C19 108.7(7) . .
C19 N1 La1 115.3(5) . .
C15 N2 La1 107.7(5) . .
C15 N2 C17 109.9(8) . .
C15 N2 C20 112.2(7) . .
C17 N2 La1 101.0(5) . .
C17 N2 C20 109.8(7) . .
C20 N2 La1 115.6(5) . .
C21 N3 La2 108.5(5) . .
C21 N3 C23 107.9(7) . .
C21 N3 C29 112.7(7) . .
C23 N3 La2 101.2(5) . .
C23 N3 C29 109.5(7) . .
C29 N3 La2 116.2(5) . .
C25 N4 La2 106.5(5) . .
C25 N4 C27 109.9(7) . .
C25 N4 C30 112.9(7) . .
C27 N4 La2 100.5(5) . .
C27 N4 C30 110.2(7) . .
C30 N4 La2 116.0(5) . .
La1 O1 K3 89.90(18) . .
La2 O1 La1 176.1(3) . .
La2 O1 K3 90.2(2) . .
C1 O1 La1 87.6(5) . .
C1 O1 La2 89.2(5) . .
C1 O1 K3 122.8(6) . .
C1 O1 K1 149.7(6) . .
K1 O1 La1 91.2(2) . .
K1 O1 La2 92.7(2) . .
K1 O1 K3 87.4(2) . .
La1 O2 K2 98.0(2) . .
C1 O2 La1 105.4(6) . .
C1 O2 K2 133.4(6) . .
La2 O3 K2 98.6(2) . 2_655
C1 O3 La2 104.0(6) . .
C1 O3 K2 129.7(6) . 2_655
La1 O4 K1 99.9(3) 2_655 2_655
C2 O4 La1 104.4(6) . 2_655
C2 O4 K1 132.5(6) . 2_655
La2 O5 K1 100.5(2) . .
C2 O5 La2 102.7(7) . .
C2 O5 K1 129.0(6) . .
La1 O6 K6 89.71(19) 2_655 .
La2 O6 La1 174.5(3) . 2_655
La2 O6 K6 89.8(2) . .
C2 O6 La1 87.9(6) . 2_655
C2 O6 La2 87.6(6) . .
C2 O6 K2 153.3(6) . 2_655
C2 O6 K6 120.9(6) . .
K2 O6 La1 92.7(2) 2_655 2_655
K2 O6 La2 92.8(2) 2_655 .
K2 O6 K6 85.8(2) 2_655 .
La1 O11 K3 100.6(3) . .
La1 O11 K1 101.1(2) . .
C12 O11 La1 128.6(7) . .
C12 O11 K3 91.3(7) . .
C12 O11 K1 129.0(7) . .
K1 O11 K3 89.8(2) . .
C12 O12 K4 161.2(9) . 1_565
C12 O12 K3 71.2(10) . .
K4 O12 K3 92.5(4) 1_565 .
La1 O13 K6 106.3(3) . 2_655
C14 O13 La1 124.1(6) . .
C14 O13 K6 129.1(6) . 2_655
C14 O14 K5 117.2(6) . 2_665
La1 O15 K2 100.4(2) . .
La1 O15 K6 101.6(3) . 2_655
C16 O15 La1 127.4(7) . .
C16 O15 K2 132.0(7) . .
C16 O15 K6 86.7(7) . 2_655
K2 O15 K6 88.2(2) . 2_655
C16 O16 K5 150.8(10) . 2_655
C16 O16 K6 78.7(9) . 2_655
K5 O16 K6 95.5(3) 2_655 2_655
La1 O17 K3 105.0(3) . .
C18 O17 La1 123.3(6) . .
C18 O17 K3 131.1(6) . .
C18 O18 K4 122.8(6) . .
La2 O21 K3 99.6(2) . .
La2 O21 K1 99.0(2) . .
C22 O21 La2 128.2(7) . .
C22 O21 K3 93.3(7) . .
C22 O21 K1 131.4(7) . .
K1 O21 K3 88.91(19) . .
C22 O22 K4 157.6(9) . 1_565
C22 O22 K3 68.6(9) . .
K4 O22 K3 91.1(4) 1_565 .
La2 O23 K6 107.7(2) . .
C24 O23 La2 123.0(5) . .
C24 O23 K6 128.6(5) . .
C24 O24 K5 119.0(6) . 1_565
La2 O25 K2 100.0(2) . 2_655
La2 O25 K6 100.4(2) . .
C26 O25 La2 128.7(6) . .
C26 O25 K2 131.4(6) . 2_655
C26 O25 K6 84.5(5) . .
K2 O25 K6 86.79(19) 2_655 .
C26 O26 K5 151.3(8) . .
C26 O26 K6 77.9(7) . .
K5 O26 K6 94.6(3) . .
La2 O27 K3 103.2(3) . .
C28 O27 La2 124.3(6) . .
C28 O27 K3 131.1(6) . .
C28 O28 K4 120.0(6) . .
K2 O1W K5 90.2(7) . 2_655
K2 O5W K5 98.8(7) . 2_655
K5 O7W K6 114.1(5) 4 .
K1 O8W K2 107.1(7) . 2_665
K2 O9W K2 102.7(4) 1_565 2_665
K1 O9W K2 115.41(7) . 1_565
K1 O9W K2 113.76(7) 2_655 1_565
K1 O9W K2 113.76(7) . 2_665
K1 O9W K2 115.41(7) 2_655 2_665
K1 O9W K1 96.5(4) 2_655 .
K4 O11W K4 132.7(8) . 5_655
K3 O12W K4 97.2(5) . 1_565
K1 O13W K2 109.1(6) . 1_565
O12 K4 O18 87.4(4) 1_545 .
O12 K4 O28 166.5(5) 1_545 .
O12 K4 O6W 133.1(5) 1_545 .
O12 K4 O11W 90.3(7) 1_545 .
O12 K4 O11W 55.1(5) 1_545 5_655
O12 K4 O12W 73.5(7) 1_545 1_545
O12 K4 K3 50.4(4) 1_545 1_545
O12 K4 K1 53.9(2) 1_545 1_545
O18 K4 O28 85.8(2) . .
O18 K4 O6W 122.8(3) . .
O18 K4 O11W 56.3(4) . 5_655
O18 K4 O12W 129.7(7) . 1_545
O18 K4 K3 136.0(2) . 1_545
O18 K4 K1 117.22(18) . 1_545
O22 K4 O12 96.0(4) 1_545 1_545
O22 K4 O18 166.0(5) 1_545 .
O22 K4 O28 88.0(3) 1_545 .
O22 K4 O6W 63.8(4) 1_545 .
O22 K4 O11W 109.9(6) 1_545 .
O22 K4 O11W 135.9(5) 1_545 5_655
O22 K4 O12W 64.1(8) 1_545 1_545
O22 K4 K3 52.0(3) 1_545 1_545
O22 K4 K1 56.0(2) 1_545 1_545
O28 K4 O6W 60.0(3) . .
O28 K4 O11W 128.4(5) . 5_655
O28 K4 O12W 119.6(6) . 1_545
O28 K4 K3 138.03(17) . 1_545
O28 K4 K1 119.92(16) . 1_545
O6W K4 O11W 109.5(4) . 5_655
O6W K4 O12W 59.6(6) . 1_545
O6W K4 K3 87.7(3) . 1_545
O6W K4 K1 119.5(3) . 1_545
O11W K4 O18 83.7(5) . .
O11W K4 O28 100.5(6) . .
O11W K4 O6W 62.2(6) . .
O11W K4 O11W 47.3(8) . 5_655
O11W K4 O12W 51.4(7) . 1_545
O11W K4 K3 84.8(5) . 1_545
O11W K4 K3 85.4(4) 5_655 1_545
O11W K4 K1 134.4(6) . 1_545
O11W K4 K1 108.9(4) 5_655 1_545
O12W K4 O11W 75.1(8) 1_545 5_655
O12W K4 K3 37.3(4) 1_545 1_545
O12W K4 K1 88.3(4) 1_545 1_545
K3 K4 K1 51.48(6) 1_545 1_545
O2 K2 La2 111.66(16) . 2_655
O2 K2 O1W 147.8(5) . .
O2 K2 O5W 100.7(7) . .
O2 K2 O8W 139.7(3) . 2_645
O2 K2 O9W 83.69(19) . 1_545
O2 K2 O13W 51.9(3) . 1_545
O2 K2 K6 101.40(15) . 2_655
O3 K2 La2 38.07(14) 2_655 2_655
O3 K2 O2 109.6(2) 2_655 .
O3 K2 O1W 91.0(8) 2_655 .
O3 K2 O5W 140.7(6) 2_655 .
O3 K2 O8W 50.4(4) 2_655 2_645
O3 K2 O9W 84.77(19) 2_655 1_545
O3 K2 O13W 141.4(3) 2_655 1_545
O3 K2 K6 101.16(16) 2_655 2_655
O6 K2 La2 45.10(16) 2_655 2_655
O6 K2 O2 72.7(2) 2_655 .
O6 K2 O3 72.7(2) 2_655 2_655
O6 K2 O15 67.5(2) 2_655 .
O6 K2 O25 68.0(2) 2_655 2_655
O6 K2 O1W 138.7(4) 2_655 .
O6 K2 O5W 142.3(4) 2_655 .
O6 K2 O8W 119.3(4) 2_655 2_645
O6 K2 O9W 138.9(3) 2_655 1_545
O6 K2 O13W 120.0(3) 2_655 1_545
O6 K2 K6 50.88(15) 2_655 2_655
O15 K2 La2 104.27(18) . 2_655
O15 K2 O2 64.32(19) . .
O15 K2 O3 139.7(2) . 2_655
O15 K2 O25 95.4(2) . 2_655
O15 K2 O1W 114.9(7) . .
O15 K2 O5W 76.2(5) . .
O15 K2 O8W 155.2(3) . 2_645
O15 K2 O9W 130.58(18) . 1_545
O15 K2 O13W 69.0(3) . 1_545
O15 K2 K6 47.39(16) . 2_655
O25 K2 La2 37.34(14) 2_655 2_655
O25 K2 O2 140.4(2) 2_655 .
O25 K2 O3 63.16(19) 2_655 2_655
O25 K2 O1W 70.8(4) 2_655 .
O25 K2 O5W 107.1(7) 2_655 .
O25 K2 O8W 68.5(3) 2_655 2_645
O25 K2 O9W 130.63(17) 2_655 1_545
O25 K2 O13W 154.2(3) 2_655 1_545
O25 K2 K6 48.42(14) 2_655 2_655
O1W K2 La2 99.8(6) . 2_655
O1W K2 O8W 43.0(8) . 2_645
O1W K2 O9W 73.5(4) . 1_545
O1W K2 O13W 96.6(7) . 1_545
O1W K2 K6 98.4(4) . 2_655
O5W K2 La2 144.3(7) . 2_655
O5W K2 O1W 51.6(9) . .
O5W K2 O8W 90.3(7) . 2_645
O5W K2 O9W 74.0(4) . 1_545
O5W K2 O13W 50.5(7) . 1_545
O5W K2 K6 96.7(4) . 2_655
O8W K2 La2 74.9(4) 2_645 2_655
O8W K2 K6 115.8(2) 2_645 2_655
O9W K2 La2 122.82(13) 1_545 2_655
O9W K2 O8W 62.1(2) 1_545 2_645
O9W K2 O13W 61.6(2) 1_545 1_545
O9W K2 K6 170.2(2) 1_545 2_655
O13W K2 La2 163.6(3) 1_545 2_655
O13W K2 O8W 117.8(4) 1_545 2_645
O13W K2 K6 114.9(2) 1_545 2_655
K6 K2 La2 63.31(6) 2_655 2_655
C12 K3 C22 103.8(3) . .
C12 K3 O12 21.1(2) . .
C12 K3 O22 88.4(3) . .
C12 K3 K1 60.8(2) . .
C22 K3 O12 88.2(3) . .
C22 K3 O22 21.0(2) . .
C22 K3 K1 62.4(3) . .
O1 K3 C12 86.2(3) . .
O1 K3 C22 86.5(3) . .
O1 K3 O12 99.4(3) . .
O1 K3 O22 99.7(3) . .
O1 K3 K1 44.46(14) . .
O11 K3 C12 23.4(2) . .
O11 K3 C22 100.7(3) . .
O11 K3 O1 62.78(19) . .
O11 K3 O12 39.9(2) . .
O11 K3 O22 92.2(3) . .
O11 K3 O10W 136.0(2) . .
O11 K3 K1 43.93(14) . .
O12 K3 O22 70.0(2) . .
O12 K3 K1 63.1(3) . .
O17 K3 C12 73.3(3) . .
O17 K3 C22 155.4(3) . .
O17 K3 O1 69.0(2) . .
O17 K3 O11 66.6(2) . .
O17 K3 O12 93.4(2) . .
O17 K3 O21 132.3(2) . .
O17 K3 O22 158.7(3) . .
O17 K3 O27 101.0(2) . .
O17 K3 O10W 79.5(2) . .
O17 K3 K1 96.58(18) . .
O21 K3 C12 100.0(3) . .
O21 K3 C22 23.1(2) . .
O21 K3 O1 63.5(2) . .
O21 K3 O11 88.5(2) . .
O21 K3 O12 91.2(3) . .
O21 K3 O22 39.2(2) . .
O21 K3 O10W 135.5(2) . .
O21 K3 K1 45.28(15) . .
O22 K3 K1 64.3(3) . .
O27 K3 C12 156.1(3) . .
O27 K3 C22 71.5(3) . .
O27 K3 O1 70.3(2) . .
O27 K3 O11 132.8(2) . .
O27 K3 O12 157.4(3) . .
O27 K3 O21 66.2(2) . .
O27 K3 O22 91.3(2) . .
O27 K3 O10W 79.0(2) . .
O27 K3 K1 97.70(17) . .
O10W K3 C12 121.3(3) . .
O10W K3 C22 120.4(3) . .
O10W K3 O1 129.7(2) . .
O10W K3 O12 121.1(3) . .
O10W K3 O22 120.3(3) . .
O10W K3 K1 174.19(19) . .
O12W K3 C12 87.4(8) . .
O12W K3 C22 74.7(7) . .
O12W K3 O1 158.1(5) . .
O12W K3 O11 109.2(7) . .
O12W K3 O12 69.3(7) . .
O12W K3 O17 128.6(8) . .
O12W K3 O21 97.2(7) . .
O12W K3 O22 59.2(6) . .
O12W K3 O27 112.8(9) . .
O12W K3 O10W 70.9(5) . .
O12W K3 K1 114.9(4) . .
La1 K1 K1 98.37(7) . 2_655
La2 K1 La1 90.25(6) . .
La2 K1 K1 100.17(6) . 2_655
O1 K1 La1 45.83(14) . .
O1 K1 La2 44.42(14) . .
O1 K1 O4 73.5(2) . 2_655
O1 K1 O21 66.1(2) . .
O1 K1 O8W 137.5(3) . .
O1 K1 O9W 144.9(3) . .
O1 K1 O13W 137.9(3) . .
O1 K1 K3 48.15(15) . .
O1 K1 K1 103.15(15) . 2_655
O4 K1 La1 37.58(15) 2_655 .
O4 K1 La2 112.16(17) 2_655 .
O4 K1 O21 138.7(2) 2_655 .
O4 K1 O8W 148.4(3) 2_655 .
O4 K1 O9W 87.1(2) 2_655 .
O4 K1 O13W 86.6(4) 2_655 .
O4 K1 K3 99.66(17) 2_655 .
O4 K1 K1 65.18(16) 2_655 2_655
O5 K1 La1 112.95(17) . .
O5 K1 La2 37.83(15) . .
O5 K1 O1 72.9(2) . .
O5 K1 O4 112.0(2) . 2_655
O5 K1 O21 64.1(2) . .
O5 K1 O8W 88.4(5) . .
O5 K1 O9W 88.50(19) . .
O5 K1 O13W 149.0(3) . .
O5 K1 K3 99.16(17) . .
O5 K1 K1 67.63(16) . 2_655
O11 K1 La1 37.48(14) . .
O11 K1 La2 102.62(18) . .
O11 K1 O1 66.5(2) . .
O11 K1 O4 64.2(2) . 2_655
O11 K1 O5 138.6(2) . .
O11 K1 O21 91.4(2) . .
O11 K1 O8W 116.2(6) . .
O11 K1 O9W 130.34(19) . .
O11 K1 O13W 71.4(3) . .
O11 K1 K3 46.31(17) . .
O11 K1 K1 129.16(18) . 2_655
O21 K1 La1 103.14(16) . .
O21 K1 La2 37.98(14) . .
O21 K1 O8W 71.4(3) . .
O21 K1 O9W 131.86(18) . .
O21 K1 O13W 118.1(5) . .
O21 K1 K3 45.81(15) . .
O21 K1 K1 131.62(16) . 2_655
O8W K1 La1 153.7(6) . .
O8W K1 La2 98.8(3) . .
O8W K1 O9W 68.9(4) . .
O8W K1 O13W 65.6(5) . .
O8W K1 K3 100.6(4) . .
O8W K1 K1 104.2(5) . 2_655
O9W K1 La1 124.39(13) . .
O9W K1 La2 126.19(12) . .
O9W K1 K3 166.9(2) . .
O9W K1 K1 41.8(2) . 2_655
O13W K1 La1 97.0(3) . .
O13W K1 La2 156.1(4) . .
O13W K1 O9W 67.0(4) . .
O13W K1 K3 102.0(4) . .
O13W K1 K1 101.2(4) . 2_655
K3 K1 La1 62.21(5) . .
K3 K1 La2 61.56(6) . .
K3 K1 K1 151.29(5) . 2_655
C14 K5 K2 106.36(17) 2_645 2_655
C14 K5 K6 135.61(18) 2_645 .
C14 K5 K6 90.52(16) 2_645 4_545
O14 K5 C14 18.5(2) 2_645 2_645
O14 K5 O24 84.6(2) 2_645 1_545
O14 K5 O1W 118.2(5) 2_645 2_655
O14 K5 O5W 85.6(4) 2_645 2_655
O14 K5 K2 123.37(15) 2_645 2_655
O14 K5 K6 72.02(15) 2_645 4_545
O14 K5 K6 136.69(17) 2_645 .
O16 K5 C14 89.1(4) 2_655 2_645
O16 K5 O14 91.5(3) 2_655 2_645
O16 K5 O24 174.9(3) 2_655 1_545
O16 K5 O26 93.3(4) 2_655 .
O16 K5 O1W 103.3(4) 2_655 2_655
O16 K5 O5W 70.8(6) 2_655 2_655
O16 K5 K2 62.5(2) 2_655 2_655
O16 K5 K6 99.9(3) 2_655 4_545
O16 K5 K6 46.8(3) 2_655 .
O24 K5 C14 88.1(2) 1_545 2_645
O24 K5 O1W 81.5(3) 1_545 2_655
O24 K5 O5W 112.0(5) 1_545 2_655
O24 K5 K2 122.48(15) 1_545 2_655
O24 K5 K6 136.23(17) 1_545 .
O24 K5 K6 75.81(14) 1_545 4_545
O26 K5 C14 165.4(3) . 2_645
O26 K5 O14 173.8(2) . 2_645
O26 K5 O24 90.4(3) . 1_545
O26 K5 O1W 64.4(5) . 2_655
O26 K5 O5W 99.8(5) . 2_655
O26 K5 K2 62.57(19) . 2_655
O26 K5 K6 103.2(2) . 4_545
O26 K5 K6 47.2(3) . .
O1W K5 C14 101.0(5) 2_655 2_645
O1W K5 K2 41.5(3) 2_655 2_655
O1W K5 K6 154.2(4) 2_655 4_545
O1W K5 K6 87.4(4) 2_655 .
O5W K5 C14 67.5(4) 2_655 2_645
O5W K5 O1W 47.1(6) 2_655 2_655
O5W K5 K2 39.8(3) 2_655 2_655
O5W K5 K6 89.4(3) 2_655 .
O5W K5 K6 155.7(5) 2_655 4_545
O7W K5 C14 114.5(3) 4_545 2_645
O7W K5 O14 97.3(3) 4_545 2_645
O7W K5 O16 76.3(5) 4_545 2_655
O7W K5 O24 100.9(3) 4_545 1_545
O7W K5 O26 80.0(4) 4_545 .
O7W K5 O1W 144.4(5) 4_545 2_655
O7W K5 O5W 147.1(6) 4_545 2_655
O7W K5 K2 120.3(4) 4_545 2_655
O7W K5 K6 66.1(4) 4_545 .
O7W K5 K6 34.3(4) 4_545 4_545
K2 K5 K6 154.64(7) 2_655 4_545
K6 K5 K2 54.27(6) . 2_655
K6 K5 K6 100.45(7) . 4_545
C16 K6 La2 120.3(2) 2_655 .
C16 K6 C26 108.1(3) 2_655 .
C16 K6 O16 22.4(3) 2_655 2_655
C16 K6 O26 93.6(3) 2_655 .
C16 K6 K2 62.3(2) 2_655 2_655
C26 K6 La2 53.24(18) . .
C26 K6 O26 22.6(2) . .
C26 K6 K2 62.6(2) . 2_655
O6 K6 La2 43.14(14) . .
O6 K6 C16 84.7(3) . 2_655
O6 K6 C26 85.0(2) . .
O6 K6 O16 100.9(3) . 2_655
O6 K6 O26 101.0(2) . .
O6 K6 K2 43.31(14) . 2_655
O13 K6 La2 102.16(15) 2_655 .
O13 K6 C16 70.3(3) 2_655 2_655
O13 K6 C26 151.9(2) 2_655 .
O13 K6 O6 66.9(2) 2_655 .
O13 K6 O15 64.2(2) 2_655 2_655
O13 K6 O16 91.1(2) 2_655 2_655
O13 K6 O25 128.3(2) 2_655 .
O13 K6 O26 160.1(3) 2_655 .
O13 K6 O7W 78.2(2) 2_655 .
O13 K6 K2 94.45(16) 2_655 2_655
O15 K6 La2 98.15(14) 2_655 .
O15 K6 C16 23.7(2) 2_655 2_655
O15 K6 C26 102.5(3) 2_655 .
O15 K6 O6 61.12(19) 2_655 .
O15 K6 O16 42.1(2) 2_655 2_655
O15 K6 O25 88.86(19) 2_655 .
O15 K6 O26 96.3(2) 2_655 .
O15 K6 K2 44.41(14) 2_655 2_655
O16 K6 La2 125.6(3) 2_655 .
O16 K6 C26 94.0(3) 2_655 .
O16 K6 O26 75.4(2) 2_655 .
O16 K6 K2 67.1(3) 2_655 2_655
O23 K6 La2 34.87(14) . .
O23 K6 C16 151.4(3) . 2_655
O23 K6 C26 70.1(2) . .
O23 K6 O6 66.7(2) . .
O23 K6 O13 97.6(2) . 2_655
O23 K6 O15 127.7(2) . 2_655
O23 K6 O16 160.0(3) . 2_655
O23 K6 O25 63.83(19) . .
O23 K6 O26 91.2(2) . .
O23 K6 O7W 81.4(3) . .
O23 K6 K2 94.18(15) . 2_655
O25 K6 La2 35.74(13) . .
O25 K6 C16 102.6(3) . 2_655
O25 K6 C26 23.6(2) . .
O25 K6 O6 61.37(19) . .
O25 K6 O16 96.7(3) . 2_655
O25 K6 O26 42.1(2) . .
O25 K6 K2 44.79(13) . 2_655
O26 K6 La2 75.40(15) . .
O26 K6 K2 67.1(2) . 2_655
O7W K6 La2 116.2(2) . .
O7W K6 C16 119.3(3) . 2_655
O7W K6 C26 122.6(3) . .
O7W K6 O6 127.6(3) . .
O7W K6 O15 133.6(2) . 2_655
O7W K6 O16 118.1(3) . 2_655
O7W K6 O25 137.1(2) . .
O7W K6 O26 120.9(3) . .
O7W K6 K2 170.8(2) . 2_655
K2 K6 La2 59.48(5) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 C1 3.135(9) .
La1 C2 3.107(11) 2_655
La1 N1 2.870(7) .
La1 N2 2.875(7) .
La1 O1 2.914(7) .
La1 O2 2.539(6) .
La1 O4 2.515(7) 2_655
La1 O6 2.889(7) 2_655
La1 O11 2.519(7) .
La1 O13 2.526(7) .
La1 O15 2.509(7) .
La1 O17 2.547(7) .
La2 C1 3.105(9) .
La2 C2 3.091(11) .
La2 N3 2.873(7) .
La2 N4 2.912(8) .
La2 O1 2.845(7) .
La2 O3 2.532(7) .
La2 O5 2.532(7) .
La2 O6 2.880(7) .
La2 O21 2.530(7) .
La2 O23 2.528(6) .
La2 O25 2.501(6) .
La2 O27 2.543(7) .
C1 O1 1.286(12) .
C1 O2 1.285(11) .
C1 O3 1.285(11) .
C2 La1 3.107(11) 2_655
C2 O4 1.302(12) .
C2 O5 1.301(12) .
C2 O6 1.252(13) .
C11 C12 1.518(15) .
C11 N1 1.481(12) .
C12 O11 1.250(12) .
C12 O12 1.198(14) .
C12 K3 3.143(12) .
C13 C14 1.527(14) .
C13 N1 1.466(11) .
C14 O13 1.244(12) .
C14 O14 1.254(11) .
C14 K5 3.510(10) 2_665
C15 C16 1.511(14) .
C15 N2 1.468(11) .
C16 O15 1.249(12) .
C16 O16 1.210(13) .
C16 K6 3.107(12) 2_655
C17 C18 1.513(13) .
C17 N2 1.484(11) .
C18 O17 1.248(13) .
C18 O18 1.265(13) .
C19 C20 1.520(13) .
C19 C31 1.544(13) .
C19 N1 1.506(11) .
C20 C34 1.544(12) .
C20 N2 1.499(11) .
C21 C22 1.508(15) .
C21 N3 1.472(10) .
C22 O21 1.240(12) .
C22 O22 1.212(14) .
C22 K3 3.156(11) .
C23 C24 1.532(13) .
C23 N3 1.472(11) .
C24 O23 1.260(11) .
C24 O24 1.258(11) .
C25 C26 1.505(14) .
C25 N4 1.468(10) .
C26 O25 1.252(11) .
C26 O26 1.224(12) .
C26 K6 3.110(10) .
C27 C28 1.514(13) .
C27 N4 1.481(11) .
C28 O27 1.245(12) .
C28 O28 1.256(11) .
C29 C30 1.531(12) .
C29 C35 1.541(12) .
C29 N3 1.502(11) .
C30 C38 1.525(12) .
C30 N4 1.493(11) .
C31 C32 1.530(14) .
C32 C33 1.503(14) .
C33 C34 1.518(13) .
C35 C36 1.519(14) .
C36 C37 1.509(15) .
C37 C38 1.544(13) .
O1 K3 2.944(7) .
O1 K1 2.768(7) .
O2 K2 2.839(7) .
O3 K2 2.817(7) 2_655
O4 La1 2.515(7) 2_655
O4 K1 2.788(8) 2_655
O5 K1 2.748(7) .
O6 La1 2.889(7) 2_655
O6 K2 2.726(7) 2_655
O6 K6 3.083(7) .
O11 K3 2.855(8) .
O11 K1 2.739(7) .
O12 K4 2.597(10) 1_565
O12 K3 3.317(18) .
O13 K6 2.737(7) 2_655
O14 K5 2.756(7) 2_665
O15 K2 2.774(7) .
O15 K6 2.918(8) 2_655
O16 K5 2.611(10) 2_655
O16 K6 3.109(15) 2_655
O17 K3 2.669(7) .
O18 K4 2.755(8) .
O21 K3 2.832(7) .
O21 K1 2.806(7) .
O22 K4 2.584(9) 1_565
O22 K3 3.389(15) .
O23 K6 2.685(7) .
O24 K5 2.772(7) 1_565
O25 K2 2.796(7) 2_655
O25 K6 2.969(7) .
O26 K5 2.633(8) .
O26 K6 3.127(12) .
O27 K3 2.687(7) .
O28 K4 2.802(7) .
O1W K2 2.938(17) .
O1W K5 3.31(3) 2_655
O5W K2 2.869(15) .
O5W K5 2.97(3) 2_655
O6W K4 3.028(11) .
O7W K5 2.605(9) 4
O7W K6 2.803(16) .
O8W K2 3.37(2) 2_665
O8W K1 2.854(14) .
O9W K2 3.005(9) 1_565
O9W K2 3.005(9) 2_665
O9W K1 2.984(9) .
O9W K1 2.984(9) 2_655
O10W K3 2.855(9) .
O11W K4 3.38(2) 5_655
O11W K4 2.661(19) .
O12W K4 3.09(2) 1_565
O12W K3 2.63(2) .
O13W K2 3.311(19) 1_565
O13W K1 2.895(12) .
K4 O12 2.597(10) 1_545
K4 O22 2.584(9) 1_545
K4 O11W 3.38(2) 5_655
K4 O12W 3.09(2) 1_545
K4 K3 4.302(4) 1_545
K4 K1 4.743(4) 1_545
K2 La2 4.060(3) 2_655
K2 O3 2.817(7) 2_655
K2 O6 2.726(7) 2_655
K2 O25 2.796(7) 2_655
K2 O8W 3.37(2) 2_645
K2 O9W 3.005(9) 1_545
K2 O13W 3.311(19) 1_545
K2 K6 3.962(4) 2_655
K3 K1 3.948(4) .
K1 O4 2.788(8) 2_655
K1 K1 4.453(6) 2_655
K5 C14 3.511(10) 2_645
K5 O14 2.756(7) 2_645
K5 O16 2.611(10) 2_655
K5 O24 2.772(7) 1_545
K5 O1W 3.31(3) 2_655
K5 O5W 2.97(3) 2_655
K5 O7W 2.605(9) 4_545
K5 K2 4.434(3) 2_655
K5 K6 4.247(4) .
K5 K6 4.539(3) 4_545
K6 C16 3.107(12) 2_655
K6 O13 2.737(7) 2_655
K6 O15 2.918(8) 2_655
K6 O16 3.109(15) 2_655
K6 K2 3.963(4) 2_655
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
La1 C1 O1 La2 177.9(3) . .
La1 C1 O1 K3 88.3(5) . .
La1 C1 O1 K1 -88.2(11) . .
La1 C1 O2 K2 117.3(8) . .
La1 C2 O4 K1 118.4(8) 2_655 2_655
La1 C2 O5 La2 -163(4) 2_655 .
La1 C2 O5 K1 82(4) 2_655 .
La1 C2 O6 La2 176.8(2) 2_655 .
La1 C2 O6 K2 -91.9(15) 2_655 2_655
La1 C2 O6 K6 88.4(5) 2_655 .
La2 C1 O1 La1 -177.9(3) . .
La2 C1 O1 K3 -89.6(5) . .
La2 C1 O1 K1 93.8(11) . .
La2 C1 O3 K2 -114.1(7) . 2_655
La2 C2 O5 K1 -114.9(7) . .
La2 C2 O6 La1 -176.8(2) . 2_655
La2 C2 O6 K2 91.4(15) . 2_655
La2 C2 O6 K6 -88.3(5) . .
C11 C12 O11 La1 2.8(17) . .
C11 C12 O11 K3 -101.9(10) . .
C11 C12 O11 K1 167.3(7) . .
C11 C12 O12 K4 144(4) . 1_565
C11 C12 O12 K3 113.2(12) . .
C12 C11 N1 La1 37.1(9) . .
C12 C11 N1 C13 -71.9(10) . .
C12 C11 N1 C19 166.8(8) . .
C13 C14 O13 La1 -12.8(11) . .
C13 C14 O13 K6 175.9(5) . 2_655
C13 C14 O14 K5 87.1(8) . 2_665
C14 C13 N1 La1 50.5(7) . .
C14 C13 N1 C11 164.6(7) . .
C14 C13 N1 C19 -71.2(9) . .
C15 C16 O15 La1 -7.3(16) . .
C15 C16 O15 K2 166.0(7) . .
C15 C16 O15 K6 -109.4(11) . 2_655
C15 C16 O16 K5 -165.0(18) . 2_655
C15 C16 O16 K6 114.1(11) . 2_655
C16 C15 N2 La1 35.8(10) . .
C16 C15 N2 C17 -73.4(10) . .
C16 C15 N2 C20 164.1(9) . .
C17 C18 O17 La1 -15.0(11) . .
C17 C18 O17 K3 175.5(6) . .
C17 C18 O18 K4 88.9(9) . .
C18 C17 N2 La1 50.6(8) . .
C18 C17 N2 C15 164.2(8) . .
C18 C17 N2 C20 -71.9(9) . .
C19 C20 C34 C33 -54.3(11) . .
C19 C20 N2 La1 43.4(8) . .
C19 C20 N2 C15 -80.7(9) . .
C19 C20 N2 C17 156.8(7) . .
C19 C31 C32 C33 57.8(12) . .
C20 C19 C31 C32 -53.7(11) . .
C20 C19 N1 La1 44.1(9) . .
C20 C19 N1 C11 -82.1(9) . .
C20 C19 N1 C13 156.5(8) . .
C21 C22 O21 La2 0.4(16) . .
C21 C22 O21 K3 105.3(10) . .
C21 C22 O21 K1 -163.2(7) . .
C21 C22 O22 K4 -145(3) . 1_565
C21 C22 O22 K3 -119.0(13) . .
C22 C21 N3 La2 -36.3(9) . .
C22 C21 N3 C23 72.6(10) . .
C22 C21 N3 C29 -166.4(8) . .
C23 C24 O23 La2 13.3(12) . .
C23 C24 O23 K6 -177.1(6) . .
C23 C24 O24 K5 -84.2(9) . 1_565
C24 C23 N3 La2 -51.9(8) . .
C24 C23 N3 C21 -165.6(7) . .
C24 C23 N3 C29 71.4(9) . .
C25 C26 O25 La2 12.7(13) . .
C25 C26 O25 K2 -167.6(6) . 2_655
C25 C26 O25 K6 111.6(8) . .
C25 C26 O26 K5 167.5(14) . .
C25 C26 O26 K6 -115.2(9) . .
C26 C25 N4 La2 -33.4(9) . .
C26 C25 N4 C27 74.6(10) . .
C26 C25 N4 C30 -161.8(8) . .
C27 C28 O27 La2 16.7(12) . .
C27 C28 O27 K3 -179.2(6) . .
C27 C28 O28 K4 -87.2(9) . .
C28 C27 N4 La2 -50.2(8) . .
C28 C27 N4 C25 -162.2(8) . .
C28 C27 N4 C30 72.6(9) . .
C29 C30 C38 C37 50.7(10) . .
C29 C30 N4 La2 -42.1(7) . .
C29 C30 N4 C25 81.2(9) . .
C29 C30 N4 C27 -155.4(7) . .
C29 C35 C36 C37 -58.6(10) . .
C30 C29 C35 C36 52.1(10) . .
C30 C29 N3 La2 -44.1(8) . .
C30 C29 N3 C21 81.9(9) . .
C30 C29 N3 C23 -158.0(7) . .
C31 C19 C20 C34 50.5(11) . .
C31 C19 C20 N2 176.3(7) . .
C31 C19 N1 La1 168.7(6) . .
C31 C19 N1 C11 42.5(10) . .
C31 C19 N1 C13 -78.9(9) . .
C31 C32 C33 C34 -58.6(12) . .
C32 C33 C34 C20 58.1(11) . .
C34 C20 N2 La1 168.5(6) . .
C34 C20 N2 C15 44.5(10) . .
C34 C20 N2 C17 -78.0(9) . .
C35 C29 C30 C38 -47.0(10) . .
C35 C29 C30 N4 -174.0(7) . .
C35 C29 N3 La2 -171.6(5) . .
C35 C29 N3 C21 -45.6(10) . .
C35 C29 N3 C23 74.5(9) . .
C35 C36 C37 C38 59.1(10) . .
C36 C37 C38 C30 -56.9(10) . .
C38 C30 N4 La2 -168.9(5) . .
C38 C30 N4 C25 -45.5(10) . .
C38 C30 N4 C27 77.8(9) . .
N1 C11 C12 O11 -30.2(15) . .
N1 C11 C12 O12 158.1(15) . .
N1 C11 C12 K3 -103.2(7) . .
N1 C13 C14 O13 -32.8(11) . .
N1 C13 C14 O14 149.3(8) . .
N1 C13 C14 K5 -164.1(5) . 2_665
N1 C19 C20 C34 176.2(7) . .
N1 C19 C20 N2 -58.1(10) . .
N1 C19 C31 C32 -178.6(8) . .
N2 C15 C16 O15 -23.8(15) . .
N2 C15 C16 O16 165.8(13) . .
N2 C15 C16 K6 -104.5(8) . 2_655
N2 C17 C18 O17 -31.2(12) . .
N2 C17 C18 O18 149.9(8) . .
N2 C20 C34 C33 -179.4(8) . .
N3 C21 C22 O21 27.9(15) . .
N3 C21 C22 O22 -154.6(14) . .
N3 C21 C22 K3 100.7(8) . .
N3 C23 C24 O23 33.2(12) . .
N3 C23 C24 O24 -149.8(8) . .
N3 C29 C30 C38 -176.0(7) . .
N3 C29 C30 N4 57.0(9) . .
N3 C29 C35 C36 179.6(7) . .
N4 C25 C26 O25 19.6(13) . .
N4 C25 C26 O26 -165.8(10) . .
N4 C25 C26 K6 102.9(7) . .
N4 C27 C28 O27 30.6(12) . .
N4 C27 C28 O28 -150.6(8) . .
N4 C30 C38 C37 176.8(7) . .
O1 C1 O2 La1 -1.6(10) . .
O1 C1 O2 K2 115.6(9) . .
O1 C1 O3 La2 -1.2(10) . .
O1 C1 O3 K2 -115.3(9) . 2_655
O2 C1 O1 La1 1.4(9) . .
O2 C1 O1 La2 179.3(8) . .
O2 C1 O1 K3 89.7(10) . .
O2 C1 O1 K1 -86.8(13) . .
O2 C1 O3 La2 -179.4(8) . .
O2 C1 O3 K2 66.4(12) . 2_655
O3 C1 O1 La1 -176.9(8) . .
O3 C1 O1 La2 1.0(9) . .
O3 C1 O1 K3 -88.6(9) . .
O3 C1 O1 K1 94.9(14) . .
O3 C1 O2 La1 176.6(8) . .
O3 C1 O2 K2 -66.1(13) . .
O4 C2 O5 La2 -179.5(7) . .
O4 C2 O5 K1 65.5(11) . .
O4 C2 O6 La1 2.8(9) . 2_655
O4 C2 O6 La2 179.5(9) . .
O4 C2 O6 K2 -89.1(17) . 2_655
O4 C2 O6 K6 91.2(10) . .
O5 C2 O4 La1 176.2(7) . 2_655
O5 C2 O4 K1 -65.4(12) . 2_655
O5 C2 O6 La1 -176.7(9) . 2_655
O5 C2 O6 La2 0.1(9) . .
O5 C2 O6 K2 91.5(18) . 2_655
O5 C2 O6 K6 -88.2(10) . .
O6 C2 O4 La1 -3.3(11) . 2_655
O6 C2 O4 K1 115.1(9) . 2_655
O6 C2 O5 La2 -0.1(11) . .
O6 C2 O5 K1 -115.1(10) . .
O11 C12 O12 K4 -27(6) . 1_565
O11 C12 O12 K3 -58.2(14) . .
O12 C12 O11 La1 173.9(14) . .
O12 C12 O11 K3 69.2(18) . .
O12 C12 O11 K1 -22(2) . .
O13 C14 O14 K5 -90.7(11) . 2_665
O14 C14 O13 La1 164.9(7) . .
O14 C14 O13 K6 -6.4(14) . 2_655
O15 C16 O16 K5 25(4) . 2_655
O15 C16 O16 K6 -55.9(14) . 2_655
O16 C16 O15 La1 162.2(13) . .
O16 C16 O15 K2 -24(2) . .
O16 C16 O15 K6 60.1(16) . 2_655
O17 C18 O18 K4 -89.9(11) . .
O18 C18 O17 La1 163.8(7) . .
O18 C18 O17 K3 -5.8(15) . .
O21 C22 O22 K4 32(5) . 1_565
O21 C22 O22 K3 58.5(12) . .
O22 C22 O21 La2 -177.1(13) . .
O22 C22 O21 K3 -72.1(16) . .
O22 C22 O21 K1 19(2) . .
O23 C24 O24 K5 92.6(10) . 1_565
O24 C24 O23 La2 -163.3(7) . .
O24 C24 O23 K6 6.2(14) . .
O25 C26 O26 K5 -18(3) . .
O25 C26 O26 K6 59.0(11) . .
O26 C26 O25 La2 -161.4(10) . .
O26 C26 O25 K2 18.3(17) . 2_655
O26 C26 O25 K6 -62.5(12) . .
O27 C28 O28 K4 91.5(11) . .
O28 C28 O27 La2 -162.0(7) . .
O28 C28 O27 K3 2.1(16) . .
K3 C12 O11 La1 104.7(8) . .
K3 C12 O11 K1 -90.8(7) . .
K3 C12 O12 K4 31(5) . 1_565
K3 C22 O21 La2 -105.0(7) . .
K3 C22 O21 K1 91.5(7) . .
K3 C22 O22 K4 -26(4) . 1_565
K5 C14 O13 La1 114.1(6) 2_665 .
K5 C14 O13 K6 -57.3(8) 2_665 2_655
K6 C16 O15 La1 102.1(7) 2_655 .
K6 C16 O15 K2 -84.6(7) 2_655 .
K6 C16 O16 K5 81(2) 2_655 2_655
K6 C26 O25 La2 -98.9(6) . .
K6 C26 O25 K2 80.8(6) . 2_655
K6 C26 O26 K5 -77.3(18) . .
