#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/10/4111036.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_4111036
loop_
_publ_author_name
'William J. Evans'
'David S. Lee'
'Joseph W. Ziller'
'Nikolas Kaltsoyannis'
_publ_section_title
;
 Trivalent [(C5Me5)2(THF)Ln]2(μ-η2:η2-N2) Complexes as Reducing Agents
 Including the Reductive Homologation of CO to a Ketene Carboxylate,
 (μ-η4-O2CCCO)2-
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14176
_journal_page_last               14184
_journal_paper_doi               10.1021/ja0640851
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C118 H160 La4 O8'
_chemical_formula_weight         2262.10
_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           SHELXTL
_cell_angle_alpha                91.539(7)
_cell_angle_beta                 114.067(7)
_cell_angle_gamma                109.738(7)
_cell_formula_units_Z            1
_cell_length_a                   14.234(6)
_cell_length_b                   14.365(6)
_cell_length_c                   15.917(7)
_cell_measurement_temperature    163(2)
_cell_volume                     2745(2)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26378
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.8093
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         4.217
_refine_diff_density_min         -2.152
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0917P)²+6.4073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                6679
_reflns_number_total             9359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0640851si20060609_054913.cif
_cod_data_source_block           dl41
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C94 H136 La4 O8 4(C6H6)'
_cod_database_code               4111036
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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La -0.34314(3) -0.11855(3) 0.09831(3) 0.02368(15) Uani 1 1 d . . .
La2 La 0.01200(3) 0.36140(3) 0.24712(3) 0.02286(14) Uani 1 1 d . . .
O1 O -0.1660(4) 0.0320(4) 0.1780(4) 0.0326(13) Uani 1 1 d . . .
O2 O -0.1209(4) 0.1972(4) 0.1804(4) 0.0347(13) Uani 1 1 d . . .
O3 O -0.4625(4) 0.1299(4) -0.0067(4) 0.0340(13) Uani 1 1 d . . .
O4 O 0.1664(5) 0.2954(4) 0.2771(4) 0.0403(14) Uani 1 1 d . . .
C1 C -0.2532(7) -0.1324(6) 0.2917(5) 0.0311(18) Uani 1 1 d . . .
C2 C -0.3469(7) -0.1060(6) 0.2732(6) 0.0295(18) Uani 1 1 d . . .
C3 C -0.4433(6) -0.1892(6) 0.2168(6) 0.0307(18) Uani 1 1 d . . .
C4 C -0.4120(6) -0.2699(6) 0.1980(5) 0.0269(17) Uani 1 1 d . . .
C5 C -0.2937(6) -0.2327(6) 0.2451(6) 0.0298(18) Uani 1 1 d . . .
C6 C -0.1335(7) -0.0686(7) 0.3558(6) 0.046(2) Uani 1 1 d . . .
H6A H -0.1293 -0.0302 0.4100 0.069 Uiso 1 1 calc R . .
H6B H -0.1017 -0.0219 0.3219 0.069 Uiso 1 1 calc R . .
H6C H -0.0915 -0.1120 0.3774 0.069 Uiso 1 1 calc R . .
C7 C -0.3435(8) -0.0071(6) 0.3129(6) 0.045(2) Uani 1 1 d . . .
H7A H -0.4046 -0.0203 0.3304 0.067 Uiso 1 1 calc R . .
H7B H -0.3515 0.0356 0.2654 0.067 Uiso 1 1 calc R . .
H7C H -0.2723 0.0274 0.3683 0.067 Uiso 1 1 calc R . .
C8 C -0.5613(7) -0.1992(7) 0.1890(6) 0.040(2) Uani 1 1 d . . .
H8A H -0.5850 -0.2279 0.2356 0.061 Uiso 1 1 calc R . .
H8B H -0.6102 -0.2436 0.1275 0.061 Uiso 1 1 calc R . .
H8C H -0.5656 -0.1327 0.1858 0.061 Uiso 1 1 calc R . .
C9 C -0.4915(7) -0.3751(6) 0.1485(6) 0.040(2) Uani 1 1 d . . .
H9A H -0.5380 -0.4025 0.1805 0.060 Uiso 1 1 calc R . .
H9B H -0.4497 -0.4173 0.1491 0.060 Uiso 1 1 calc R . .
H9C H -0.5390 -0.3745 0.0835 0.060 Uiso 1 1 calc R . .
C10 C -0.2231(7) -0.2945(7) 0.2593(7) 0.043(2) Uani 1 1 d . . .
H10A H -0.1938 -0.3032 0.3247 0.064 Uiso 1 1 calc R . .
H10B H -0.1611 -0.2599 0.2446 0.064 Uiso 1 1 calc R . .
H10C H -0.2686 -0.3607 0.2179 0.064 Uiso 1 1 calc R . .
C11 C -0.2537(7) -0.0980(6) -0.0320(6) 0.0308(18) Uani 1 1 d . . .
C12 C -0.3700(7) -0.1413(6) -0.0886(5) 0.0307(19) Uani 1 1 d . . .
C13 C -0.4109(6) -0.2405(6) -0.0751(6) 0.0300(18) Uani 1 1 d . . .
C14 C -0.3191(6) -0.2601(6) -0.0099(5) 0.0268(17) Uani 1 1 d . . .
C15 C -0.2229(6) -0.1726(6) 0.0170(5) 0.0262(17) Uani 1 1 d . . .
C16 C -0.1747(8) 0.0052(6) -0.0278(7) 0.045(2) Uani 1 1 d . . .
H16A H -0.1374 -0.0005 -0.0665 0.067 Uiso 1 1 calc R . .
H16B H -0.1189 0.0347 0.0372 0.067 Uiso 1 1 calc R . .
H16C H -0.2164 0.0485 -0.0514 0.067 Uiso 1 1 calc R . .
C17 C -0.4382(8) -0.0899(7) -0.1551(6) 0.047(2) Uani 1 1 d . . .
H17A H -0.4298 -0.0925 -0.2132 0.070 Uiso 1 1 calc R . .
H17B H -0.4121 -0.0194 -0.1257 0.070 Uiso 1 1 calc R . .
H17C H -0.5168 -0.1245 -0.1695 0.070 Uiso 1 1 calc R . .
C18 C -0.5289(7) -0.3166(7) -0.1263(7) 0.048(2) Uani 1 1 d . . .
H18A H -0.5427 -0.3445 -0.1890 0.071 Uiso 1 1 calc R . .
H18B H -0.5807 -0.2837 -0.1318 0.071 Uiso 1 1 calc R . .
H18C H -0.5399 -0.3711 -0.0913 0.071 Uiso 1 1 calc R . .
C19 C -0.3277(7) -0.3635(6) 0.0122(6) 0.036(2) Uani 1 1 d . . .
H19A H -0.3565 -0.4113 -0.0459 0.054 Uiso 1 1 calc R . .
H19B H -0.3783 -0.3855 0.0413 0.054 Uiso 1 1 calc R . .
H19C H -0.2538 -0.3607 0.0554 0.054 Uiso 1 1 calc R . .
C20 C -0.1047(6) -0.1572(6) 0.0827(6) 0.038(2) Uani 1 1 d . . .
H20A H -0.0631 -0.1569 0.0465 0.057 Uiso 1 1 calc R . .
H20B H -0.1048 -0.2121 0.1181 0.057 Uiso 1 1 calc R . .
H20C H -0.0693 -0.0927 0.1264 0.057 Uiso 1 1 calc R . .
C21 C -0.0429(7) 0.4420(6) 0.3752(6) 0.0315(18) Uani 1 1 d . . .
C22 C -0.0789(7) 0.3384(6) 0.3747(6) 0.0339(19) Uani 1 1 d . . .
C23 C 0.0167(8) 0.3142(6) 0.4162(6) 0.036(2) Uani 1 1 d . . .
C24 C 0.1129(7) 0.4045(6) 0.4434(5) 0.0330(19) Uani 1 1 d . . .
C25 C 0.0751(6) 0.4834(5) 0.4169(5) 0.0272(17) Uani 1 1 d . . .
C26 C -0.1185(8) 0.5017(8) 0.3464(7) 0.050(2) Uani 1 1 d . . .
H26A H -0.1611 0.4910 0.3830 0.074 Uiso 1 1 calc R . .
H26B H -0.1699 0.4787 0.2796 0.074 Uiso 1 1 calc R . .
H26C H -0.0729 0.5736 0.3583 0.074 Uiso 1 1 calc R . .
C27 C -0.1979(8) 0.2652(7) 0.3395(7) 0.054(3) Uani 1 1 d . . .
H27A H -0.2109 0.2421 0.3926 0.081 Uiso 1 1 calc R . .
H27B H -0.2116 0.2073 0.2959 0.081 Uiso 1 1 calc R . .
H27C H -0.2485 0.2987 0.3071 0.081 Uiso 1 1 calc R . .
C28 C 0.0161(10) 0.2105(7) 0.4336(7) 0.059(3) Uani 1 1 d . . .
H28A H -0.0153 0.1900 0.4779 0.089 Uiso 1 1 calc R . .
H28B H 0.0925 0.2130 0.4600 0.089 Uiso 1 1 calc R . .
H28C H -0.0293 0.1618 0.3743 0.089 Uiso 1 1 calc R . .
C29 C 0.2317(8) 0.4154(8) 0.4942(6) 0.053(3) Uani 1 1 d . . .
H29A H 0.2620 0.4466 0.5600 0.080 Uiso 1 1 calc R . .
H29B H 0.2751 0.4579 0.4652 0.080 Uiso 1 1 calc R . .
H29C H 0.2359 0.3488 0.4906 0.080 Uiso 1 1 calc R . .
C30 C 0.1508(8) 0.5927(6) 0.4412(6) 0.043(2) Uani 1 1 d . . .
H30A H 0.2030 0.6104 0.5079 0.064 Uiso 1 1 calc R . .
H30B H 0.1063 0.6345 0.4275 0.064 Uiso 1 1 calc R . .
H30C H 0.1925 0.6045 0.4038 0.064 Uiso 1 1 calc R . .
C31 C -0.0941(6) 0.4399(6) 0.0947(6) 0.0282(17) Uani 1 1 d . . .
C32 C -0.0541(6) 0.3770(5) 0.0594(5) 0.0246(16) Uani 1 1 d . . .
C33 C 0.0625(6) 0.4250(5) 0.0998(5) 0.0258(17) Uani 1 1 d . . .
C34 C 0.0969(6) 0.5145(5) 0.1612(5) 0.0257(17) Uani 1 1 d . . .
C35 C -0.0024(6) 0.5243(5) 0.1563(5) 0.0257(17) Uani 1 1 d . . .
C36 C -0.2153(7) 0.4168(7) 0.0669(7) 0.040(2) Uani 1 1 d . . .
H36A H -0.2498 0.4319 0.0045 0.060 Uiso 1 1 calc R . .
H36B H -0.2222 0.4582 0.1124 0.060 Uiso 1 1 calc R . .
H36C H -0.2529 0.3454 0.0658 0.060 Uiso 1 1 calc R . .
C37 C -0.1219(7) 0.2810(6) -0.0119(6) 0.036(2) Uani 1 1 d . . .
H37A H -0.1358 0.2961 -0.0746 0.055 Uiso 1 1 calc R . .
H37B H -0.1930 0.2483 -0.0094 0.055 Uiso 1 1 calc R . .
H37C H -0.0812 0.2360 0.0016 0.055 Uiso 1 1 calc R . .
C38 C 0.1371(7) 0.3881(6) 0.0731(6) 0.0348(19) Uani 1 1 d . . .
H38A H 0.1199 0.3913 0.0073 0.052 Uiso 1 1 calc R . .
H38B H 0.1241 0.3184 0.0818 0.052 Uiso 1 1 calc R . .
H38C H 0.2153 0.4309 0.1130 0.052 Uiso 1 1 calc R . .
C39 C 0.2130(7) 0.5895(6) 0.2170(6) 0.037(2) Uani 1 1 d . . .
H39A H 0.2538 0.5983 0.1790 0.056 Uiso 1 1 calc R . .
H39B H 0.2505 0.5653 0.2733 0.056 Uiso 1 1 calc R . .
H39C H 0.2109 0.6542 0.2354 0.056 Uiso 1 1 calc R . .
C40 C -0.0055(7) 0.6188(6) 0.1972(6) 0.0343(19) Uani 1 1 d . . .
H40A H 0.0083 0.6710 0.1604 0.051 Uiso 1 1 calc R . .
H40B H 0.0520 0.6428 0.2623 0.051 Uiso 1 1 calc R . .
H40C H -0.0789 0.6039 0.1954 0.051 Uiso 1 1 calc R . .
C41 C -0.1931(6) 0.1070(5) 0.1540(5) 0.0248(17) Uani 1 1 d . . .
C42 C -0.3074(6) 0.0850(6) 0.0957(6) 0.0304(18) Uani 1 1 d . . .
C43 C -0.3825(6) 0.1130(5) 0.0440(5) 0.0274(17) Uani 1 1 d . . .
C44 C 0.1450(8) 0.1898(7) 0.2706(8) 0.054(3) Uani 1 1 d . . .
H44A H 0.0642 0.1489 0.2367 0.065 Uiso 1 1 calc R . .
H44B H 0.1745 0.1729 0.3337 0.065 Uiso 1 1 calc R . .
C45 C 0.2051(10) 0.1716(8) 0.2169(8) 0.063(3) Uani 1 1 d . . .
H45A H 0.1549 0.1514 0.1489 0.075 Uiso 1 1 calc R . .
H45B H 0.2331 0.1178 0.2378 0.075 Uiso 1 1 calc R . .
C46 C 0.3018(8) 0.2716(8) 0.2379(7) 0.055(3) Uani 1 1 d . . .
H46A H 0.3000 0.2943 0.1793 0.067 Uiso 1 1 calc R . .
H46B H 0.3742 0.2657 0.2744 0.067 Uiso 1 1 calc R . .
C47 C 0.2822(8) 0.3443(8) 0.2956(7) 0.048(2) Uani 1 1 d . . .
H47A H 0.3320 0.3550 0.3633 0.058 Uiso 1 1 calc R . .
H47B H 0.2959 0.4103 0.2756 0.058 Uiso 1 1 calc R . .
C48 C 0.3214(9) 0.8666(8) 0.3748(7) 0.061(3) Uani 1 1 d . . .
H48A H 0.3889 0.8568 0.3907 0.073 Uiso 1 1 calc R . .
C49 C 0.2812(10) 0.8609(8) 0.4371(8) 0.064(3) Uani 1 1 d . . .
H49A H 0.3178 0.8453 0.4964 0.077 Uiso 1 1 calc R . .
C50 C 0.1844(10) 0.8783(8) 0.4135(8) 0.066(3) Uani 1 1 d . . .
H50A H 0.1561 0.8769 0.4584 0.079 Uiso 1 1 calc R . .
C51 C 0.1296(8) 0.8971(8) 0.3290(8) 0.060(3) Uani 1 1 d . . .
H51A H 0.0624 0.9073 0.3136 0.072 Uiso 1 1 calc R . .
C52 C 0.1717(8) 0.9013(8) 0.2652(7) 0.052(3) Uani 1 1 d . . .
H52A H 0.1335 0.9147 0.2051 0.063 Uiso 1 1 calc R . .
C53 C 0.2677(8) 0.8866(7) 0.2872(7) 0.051(2) Uani 1 1 d . . .
H53A H 0.2974 0.8899 0.2431 0.061 Uiso 1 1 calc R . .
C54 C -0.523(2) -0.3487(19) 0.462(2) 0.052(6) Uiso 0.50 1 d P A 1
H54A H -0.5687 -0.4184 0.4432 0.063 Uiso 0.50 1 calc PR A 1
C55 C -0.456(3) -0.308(3) 0.422(2) 0.074(9) Uiso 0.50 1 d P A 1
H55A H -0.4567 -0.3463 0.3714 0.088 Uiso 0.50 1 calc PR A 1
C56 C -0.384(3) -0.205(3) 0.457(2) 0.070(8) Uiso 0.50 1 d P A 1
H56A H -0.3309 -0.1741 0.4341 0.084 Uiso 0.50 1 calc PR A 1
C57 C -0.391(2) -0.147(2) 0.532(2) 0.058(8) Uiso 0.50 1 d P A 1
H57A H -0.3462 -0.0769 0.5553 0.070 Uiso 0.50 1 calc PR A 1
C58 C -0.459(3) -0.193(2) 0.5613(17) 0.052(6) Uiso 0.50 1 d P A 1
H58A H -0.4643 -0.1569 0.6091 0.063 Uiso 0.50 1 calc PR A 1
C59 C -0.527(2) -0.293(3) 0.529(2) 0.052(6) Uiso 0.50 1 d P A 1
H59A H -0.5773 -0.3231 0.5548 0.063 Uiso 0.50 1 calc PR A 1
C54B C -0.484(3) -0.341(3) 0.430(2) 0.073(9) Uiso 0.50 1 d P B 2
H54B H -0.5090 -0.4041 0.3920 0.088 Uiso 0.50 1 calc PR B 2
C55B C -0.4023(19) -0.256(2) 0.4292(14) 0.038(4) Uiso 0.50 1 d P B 2
H55B H -0.3709 -0.2587 0.3872 0.046 Uiso 0.50 1 calc PR B 2
C56B C -0.3661(19) -0.167(2) 0.4879(19) 0.047(6) Uiso 0.50 1 d P B 2
H56B H -0.3073 -0.1111 0.4874 0.057 Uiso 0.50 1 calc PR B 2
C57B C -0.412(4) -0.155(3) 0.551(3) 0.081(12) Uiso 0.50 1 d P B 2
H57B H -0.3845 -0.0926 0.5920 0.097 Uiso 0.50 1 calc PR B 2
C58B C -0.498(3) -0.238(4) 0.547(2) 0.073(8) Uiso 0.50 1 d P B 2
H58B H -0.5341 -0.2307 0.5845 0.088 Uiso 0.50 1 calc PR B 2
C59B C -0.533(3) -0.325(3) 0.497(3) 0.076(9) Uiso 0.50 1 d P B 2
H59B H -0.5893 -0.3807 0.5012 0.091 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
Cnt1 La1 O1 98.4 . .
Cnt1 La1 C41 109.5 . .
Cnt1 La1 C42 118.0 . .
Cnt1 La1 O3 102.1 2_455 .
Cnt2 La1 O1 99.6 . .
Cnt2 La1 C41 103.7 . .
Cnt2 La1 C42 106.3 . .
Cnt2 La1 O3 97.9 2_455 .
Cnt1 La1 Cnt2 133.9 . .
O3 La1 O1 130.15(17) 2_455 .
O3 La1 C42 79.2(2) 2_455 .
O1 La1 C42 51.13(19) . .
O3 La1 C15 123.3(2) 2_455 .
O1 La1 C15 82.14(19) . .
C42 La1 C15 108.6(2) . .
O3 La1 C2 95.3(2) 2_455 .
O1 La1 C2 84.5(2) . .
C42 La1 C2 92.8(2) . .
C15 La1 C2 138.1(2) . .
O3 La1 C11 104.7(2) 2_455 .
O1 La1 C11 76.6(2) . .
C42 La1 C11 83.4(2) . .
C15 La1 C11 29.4(2) . .
C2 La1 C11 158.5(2) . .
O3 La1 C3 77.0(2) 2_455 .
O1 La1 C3 113.2(2) . .
C42 La1 C3 110.4(2) . .
C15 La1 C3 138.8(2) . .
C2 La1 C3 28.7(2) . .
C11 La1 C3 166.0(2) . .
O3 La1 C14 104.9(2) 2_455 .
O1 La1 C14 110.59(19) . .
C42 La1 C14 131.1(2) . .
C15 La1 C14 28.9(2) . .
C2 La1 C14 133.9(2) . .
C11 La1 C14 48.0(2) . .
C3 La1 C14 118.0(2) . .
O3 La1 C12 77.6(2) 2_455 .
O1 La1 C12 101.8(2) . .
C42 La1 C12 88.2(2) . .
C15 La1 C12 47.8(2) . .
C2 La1 C12 172.5(2) . .
C11 La1 C12 28.9(2) . .
C3 La1 C12 144.8(2) . .
C14 La1 C12 47.6(2) . .
O3 La1 C13 77.58(19) 2_455 .
O1 La1 C13 124.2(2) . .
C42 La1 C13 116.0(2) . .
C15 La1 C13 47.8(2) . .
C2 La1 C13 147.8(2) . .
C11 La1 C13 47.8(2) . .
C3 La1 C13 120.7(2) . .
C14 La1 C13 29.1(2) . .
C12 La1 C13 28.7(2) . .
O3 La1 C1 123.0(2) 2_455 .
O1 La1 C1 74.2(2) . .
C42 La1 C1 105.6(2) . .
C15 La1 C1 109.0(2) . .
C2 La1 C1 29.2(2) . .
C11 La1 C1 132.2(2) . .
C3 La1 C1 47.6(2) . .
C14 La1 C1 111.3(2) . .
C12 La1 C1 156.5(2) . .
C13 La1 C1 136.9(2) . .
O3 La1 C4 91.6(2) 2_455 .
O1 La1 C4 121.6(2) . .
C42 La1 C4 139.0(2) . .
C15 La1 C4 109.7(2) . .
C2 La1 C4 47.9(2) . .
C11 La1 C4 137.3(2) . .
C3 La1 C4 29.3(2) . .
C14 La1 C4 89.9(2) . .
C12 La1 C4 129.1(2) . .
C13 La1 C4 100.5(2) . .
C1 La1 C4 47.5(2) . .
O3 La1 C5 120.0(2) 2_455 .
O1 La1 C5 96.2(2) . .
C42 La1 C5 134.1(2) . .
C15 La1 C5 94.8(2) . .
C2 La1 C5 47.5(2) . .
C11 La1 C5 123.9(2) . .
C3 La1 C5 47.5(2) . .
C14 La1 C5 86.9(2) . .
C12 La1 C5 134.4(2) . .
C13 La1 C5 109.1(2) . .
C1 La1 C5 28.5(2) . .
C4 La1 C5 28.7(2) . .
O3 La1 C41 106.57(19) 2_455 .
O1 La1 C41 23.70(18) . .
C42 La1 C41 27.4(2) . .
C15 La1 C41 94.5(2) . .
C2 La1 C41 88.6(2) . .
C11 La1 C41 78.3(2) . .
C3 La1 C41 114.8(2) . .
C14 La1 C41 122.9(2) . .
C12 La1 C41 95.7(2) . .
C13 La1 C41 123.6(2) . .
C1 La1 C41 89.0(2) . .
C4 La1 C41 134.7(2) . .
C5 La1 C41 115.2(2) . .
Cnt3 La2 O2 104.3 . .
Cnt3 La2 O4 105.2 . .
Cnt4 La2 O2 107.0 . .
Cnt4 La2 O4 106.4 . .
Cnt3 La2 Cnt4 135.0 . .
O2 La2 O4 89.62(19) . .
O2 La2 C23 85.6(2) . .
O4 La2 C23 88.0(2) . .
O2 La2 C31 93.2(2) . .
O4 La2 C31 129.0(2) . .
C23 La2 C31 143.0(2) . .
O2 La2 C32 81.9(2) . .
O4 La2 C32 101.3(2) . .
C23 La2 C32 164.4(2) . .
C31 La2 C32 29.7(2) . .
O2 La2 C22 81.6(2) . .
O4 La2 C22 117.0(2) . .
C23 La2 C22 29.5(2) . .
C31 La2 C22 113.8(2) . .
C32 La2 C22 137.9(2) . .
O2 La2 C24 114.4(2) . .
O4 La2 C24 81.5(2) . .
C23 La2 C24 29.6(2) . .
C31 La2 C24 140.2(2) . .
C32 La2 C24 163.6(2) . .
C22 La2 C24 48.7(2) . .
O2 La2 C35 122.1(2) . .
O4 La2 C35 122.9(2) . .
C23 La2 C35 135.2(2) . .
C31 La2 C35 29.0(2) . .
C32 La2 C35 48.4(2) . .
C22 La2 C35 113.9(2) . .
C24 La2 C35 116.6(2) . .
O2 La2 C34 129.8(2) . .
O4 La2 C34 93.2(2) . .
C23 La2 C34 144.5(2) . .
C31 La2 C34 48.5(2) . .
C32 La2 C34 48.5(2) . .
C22 La2 C34 138.0(2) . .
C24 La2 C34 115.6(2) . .
C35 La2 C34 29.7(2) . .
O2 La2 C25 129.4(2) . .
O4 La2 C25 105.8(2) . .
C23 La2 C25 48.3(2) . .
C31 La2 C25 111.0(2) . .
C32 La2 C25 137.7(2) . .
C22 La2 C25 48.2(2) . .
C24 La2 C25 29.2(2) . .
C35 La2 C25 89.5(2) . .
C34 La2 C25 97.8(2) . .
O2 La2 C33 103.1(2) . .
O4 La2 C33 81.72(19) . .
C23 La2 C33 166.4(2) . .
C31 La2 C33 48.1(2) . .
C32 La2 C33 29.1(2) . .
C22 La2 C33 161.0(2) . .
C24 La2 C33 138.6(2) . .
C35 La2 C33 47.9(2) . .
C34 La2 C33 28.9(2) . .
C25 La2 C33 126.4(2) . .
O2 La2 C21 106.8(2) . .
O4 La2 C21 129.7(2) . .
C23 La2 C21 48.1(2) . .
C31 La2 C21 97.9(2) . .
C32 La2 C21 127.5(2) . .
C22 La2 C21 28.9(2) . .
C24 La2 C21 48.3(2) . .
C35 La2 C21 88.2(2) . .
C34 La2 C21 109.2(2) . .
C25 La2 C21 29.3(2) . .
C33 La2 C21 135.7(2) . .
C41 O1 La1 104.8(5) . .
C41 O2 La2 173.0(5) . .
C43 O3 La1 162.8(5) . 2_455
C44 O4 C47 105.7(6) . .
C44 O4 La2 121.5(5) . .
C47 O4 La2 132.7(5) . .
C5 C1 C2 107.6(7) . .
C5 C1 C6 125.8(7) . .
C2 C1 C6 126.4(7) . .
C5 C1 La1 76.7(4) . .
C2 C1 La1 73.6(4) . .
C6 C1 La1 119.5(5) . .
C3 C2 C1 108.3(6) . .
C3 C2 C7 125.5(7) . .
C1 C2 C7 126.1(8) . .
C3 C2 La1 76.0(5) . .
C1 C2 La1 77.2(4) . .
C7 C2 La1 116.2(5) . .
C2 C3 C4 108.7(6) . .
C2 C3 C8 126.5(7) . .
C4 C3 C8 124.4(7) . .
C2 C3 La1 75.3(4) . .
C4 C3 La1 77.2(4) . .
C8 C3 La1 119.5(5) . .
C5 C4 C3 106.5(7) . .
C5 C4 C9 128.1(7) . .
C3 C4 C9 125.0(7) . .
C5 C4 La1 76.1(4) . .
C3 C4 La1 73.4(4) . .
C9 C4 La1 121.6(5) . .
C1 C5 C4 108.9(6) . .
C1 C5 C10 124.2(7) . .
C4 C5 C10 126.0(7) . .
C1 C5 La1 74.8(4) . .
C4 C5 La1 75.2(4) . .
C10 C5 La1 125.2(5) . .
C12 C11 C15 107.1(7) . .
C12 C11 C16 127.0(8) . .
C15 C11 C16 125.7(7) . .
C12 C11 La1 76.2(4) . .
C15 C11 La1 74.7(4) . .
C16 C11 La1 117.8(5) . .
C13 C12 C11 108.7(7) . .
C13 C12 C17 125.9(8) . .
C11 C12 C17 125.4(8) . .
C13 C12 La1 75.7(4) . .
C11 C12 La1 74.8(4) . .
C17 C12 La1 117.3(5) . .
C12 C13 C14 107.8(7) . .
C12 C13 C18 126.7(8) . .
C14 C13 C18 125.3(8) . .
C12 C13 La1 75.6(4) . .
C14 C13 La1 75.0(4) . .
C18 C13 La1 119.4(5) . .
C15 C14 C13 107.9(6) . .
C15 C14 C19 128.3(7) . .
C13 C14 C19 123.2(7) . .
C15 C14 La1 74.7(4) . .
C13 C14 La1 75.9(4) . .
C19 C14 La1 122.2(5) . .
C14 C15 C11 108.4(6) . .
C14 C15 C20 127.8(7) . .
C11 C15 C20 123.8(7) . .
C14 C15 La1 76.4(4) . .
C11 C15 La1 75.9(4) . .
C20 C15 La1 116.0(5) . .
C22 C21 C25 108.6(7) . .
C22 C21 C26 125.1(8) . .
C25 C21 C26 126.0(8) . .
C22 C21 La2 74.9(4) . .
C25 C21 La2 75.3(4) . .
C26 C21 La2 121.7(5) . .
C21 C22 C23 107.8(7) . .
C21 C22 C27 126.6(8) . .
C23 C22 C27 125.6(8) . .
C21 C22 La2 76.2(4) . .
C23 C22 La2 74.5(4) . .
C27 C22 La2 116.9(5) . .
C22 C23 C24 108.3(7) . .
C22 C23 C28 125.5(8) . .
C24 C23 C28 126.1(8) . .
C22 C23 La2 76.0(5) . .
C24 C23 La2 76.2(4) . .
C28 C23 La2 116.8(5) . .
C25 C24 C23 107.1(7) . .
C25 C24 C29 126.0(8) . .
C23 C24 C29 126.8(8) . .
C25 C24 La2 75.7(4) . .
C23 C24 La2 74.1(4) . .
C29 C24 La2 118.0(5) . .
C24 C25 C21 108.1(7) . .
C24 C25 C30 123.9(7) . .
C21 C25 C30 127.6(7) . .
C24 C25 La2 75.1(4) . .
C21 C25 La2 75.4(4) . .
C30 C25 La2 121.2(5) . .
C35 C31 C32 108.2(6) . .
C35 C31 C36 127.7(7) . .
C32 C31 C36 124.1(7) . .
C35 C31 La2 76.3(4) . .
C32 C31 La2 75.2(4) . .
C36 C31 La2 115.5(5) . .
C33 C32 C31 107.1(7) . .
C33 C32 C37 125.3(7) . .
C31 C32 C37 127.4(7) . .
C33 C32 La2 76.4(4) . .
C31 C32 La2 75.1(4) . .
C37 C32 La2 117.2(5) . .
C34 C33 C32 109.7(6) . .
C34 C33 C38 126.1(7) . .
C32 C33 C38 124.0(7) . .
C34 C33 La2 75.5(4) . .
C32 C33 La2 74.4(4) . .
C38 C33 La2 120.8(5) . .
C33 C34 C35 106.8(6) . .
C33 C34 C39 127.4(6) . .
C35 C34 C39 125.7(7) . .
C33 C34 La2 75.6(4) . .
C35 C34 La2 75.1(4) . .
C39 C34 La2 117.8(5) . .
C31 C35 C34 108.2(6) . .
C31 C35 C40 126.5(7) . .
C34 C35 C40 124.4(7) . .
C31 C35 La2 74.7(4) . .
C34 C35 La2 75.2(4) . .
C40 C35 La2 124.7(5) . .
O2 C41 O1 121.8(7) . .
O2 C41 C42 121.5(6) . .
O1 C41 C42 116.7(7) . .
O2 C41 La1 173.1(5) . .
O1 C41 La1 51.5(4) . .
C42 C41 La1 65.2(4) . .
C43 C42 C41 149.6(8) . .
C43 C42 La1 122.2(6) . .
C41 C42 La1 87.3(4) . .
O3 C43 C42 173.2(8) . .
O4 C44 C45 104.2(8) . .
C44 C45 C46 105.7(8) . .
C45 C46 C47 103.6(8) . .
O4 C47 C46 105.0(8) . .
C49 C48 C53 121.7(10) . .
C48 C49 C50 118.3(10) . .
C51 C50 C49 121.6(10) . .
C50 C51 C52 119.1(10) . .
C53 C52 C51 120.4(10) . .
C52 C53 C48 118.8(9) . .
C59 C54 C55 122(2) . .
C54 C55 C56 117(3) . .
C55 C56 C57 119(3) . .
C58 C57 C56 117(3) . .
C57 C58 C59 124(2) . .
C54 C59 C58 121(2) . .
C55B C54B C59B 115(3) . .
C56B C55B C54B 120(2) . .
C55B C56B C57B 124(2) . .
C58B C57B C56B 116(3) . .
C59B C58B C57B 124(3) . .
C58B C59B C54B 121(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 Cnt1 2.577 .
La1 Cnt2 2.555 .
La1 O3 2.490(5) 2_455
La1 O1 2.490(5) .
La1 C42 2.797(7) .
La1 C15 2.803(7) .
La1 C2 2.808(8) .
La1 C11 2.818(7) .
La1 C3 2.818(8) .
La1 C14 2.825(7) .
La1 C12 2.836(7) .
La1 C13 2.837(8) .
La1 C1 2.854(8) .
La1 C4 2.867(7) .
La1 C5 2.879(8) .
La1 C41 3.078(7) .
La2 Cnt3 2.525 .
La2 Cnt4 2.526 .
La2 O2 2.342(6) .
La2 O4 2.557(5) .
La2 C23 2.773(8) .
La2 C31 2.784(7) .
La2 C32 2.784(7) .
La2 C22 2.793(8) .
La2 C24 2.800(8) .
La2 C35 2.805(7) .
La2 C34 2.807(7) .
La2 C25 2.808(7) .
La2 C33 2.809(7) .
La2 C21 2.810(7) .
O1 C41 1.280(8) .
O2 C41 1.277(9) .
O3 C43 1.207(9) .
O3 La1 2.490(5) 2_455
O4 C44 1.435(11) .
O4 C47 1.452(10) .
C1 C5 1.411(11) .
C1 C2 1.428(10) .
C1 C6 1.504(12) .
C2 C3 1.395(11) .
C2 C7 1.517(10) .
C3 C4 1.440(10) .
C3 C8 1.505(10) .
C4 C5 1.424(11) .
C4 C9 1.496(11) .
C5 C10 1.509(10) .
C11 C12 1.413(11) .
C11 C15 1.425(11) .
C11 C16 1.508(11) .
C12 C13 1.406(11) .
C12 C17 1.516(11) .
C13 C14 1.421(10) .
C13 C18 1.509(11) .
C14 C15 1.404(11) .
C14 C19 1.511(10) .
C15 C20 1.509(10) .
C21 C22 1.399(11) .
C21 C25 1.419(11) .
C21 C26 1.532(11) .
C22 C23 1.417(12) .
C22 C27 1.510(12) .
C23 C24 1.425(12) .
C23 C28 1.520(12) .
C24 C25 1.415(11) .
C24 C29 1.496(12) .
C25 C30 1.504(11) .
C31 C35 1.399(11) .
C31 C32 1.427(10) .
C31 C36 1.506(11) .
C32 C33 1.406(10) .
C32 C37 1.498(11) .
C33 C34 1.401(10) .
C33 C38 1.526(9) .
C34 C35 1.438(10) .
C34 C39 1.494(11) .
C35 C40 1.513(10) .
C41 C42 1.419(10) .
C42 C43 1.254(11) .
C44 C45 1.505(13) .
C45 C46 1.527(15) .
C46 C47 1.538(12) .
C48 C49 1.324(15) .
C48 C53 1.383(14) .
C49 C50 1.385(16) .
C50 C51 1.341(15) .
C51 C52 1.367(14) .
C52 C53 1.358(13) .
C54 C59 1.35(4) .
C54 C55 1.35(4) .
C55 C56 1.42(4) .
C56 C57 1.50(4) .
C57 C58 1.25(4) .
C58 C59 1.37(4) .
C54B C55B 1.38(4) .
C54B C59B 1.53(5) .
C55B C56B 1.36(3) .
C56B C57B 1.44(4) .
C57B C58B 1.37(5) .
C58B C59B 1.29(4) .
