#------------------------------------------------------------------------------
#$Date: 2017-12-11 01:28:22 +0200 (Mon, 11 Dec 2017) $
#$Revision: 204147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/32/4073296.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_4073296
loop_
_publ_author_name
'Evans, William J.'
'Rego, Daniel B.'
'Ziller, Joseph W.'
'DiPasquale, Antonio G.'
'Rheingold, Arnold L.'
_publ_section_title
;
 Facile Insertion of CO2into Tetra- and Pentamethylcyclopentadienyl
 Lanthanide Moieties To Form (C5Me4RCO2)-Carboxylate Ligands (R = H, Me)
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4737
_journal_paper_doi               10.1021/om070223z
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C56 H78 La2 O4'
_chemical_formula_weight         1093.00
_chemical_name_common            DBR-La-CO2
_chemical_name_systematic
;
 ?
;
_space_group.centring_type       C
_space_group_IT_number           15
_space_group.IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.998(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.136(3)
_cell_length_b                   25.010(4)
_cell_length_c                   13.844(2)
_cell_measurement_reflns_used    6512
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.25
_cell_volume                     5824.2(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_refln_scan_rate          5
_diffrn_refln_scan_width         0.3
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24812
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_correction_T_min  0.8419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.528
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²+23.5562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                5785
_reflns_number_total             6768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070223z-file004.cif
_cod_data_source_block           uci24
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_space_group.centring_type' value 'C centered' was replaced with the
value 'C' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_cell_volume        5824.3(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4073296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.7166(3) 0.15833(18) 0.0679(3) 0.0340(9) Uani 1 1 d .
H1 H 0.7704 0.1699 0.0817 0.041 Uiso 1 1 calc R
C2 C 0.6498(3) 0.1919(2) 0.0484(3) 0.0385(10) Uani 1 1 d .
C3 C 0.5814(3) 0.1591(2) 0.0328(3) 0.0438(12) Uani 1 1 d .
C4 C 0.6070(3) 0.1048(2) 0.0416(3) 0.0431(12) Uani 1 1 d .
C5 C 0.6909(3) 0.10430(19) 0.0637(3) 0.0380(10) Uani 1 1 d .
C6 C 0.6503(3) 0.2521(2) 0.0441(5) 0.0575(15) Uani 1 1 d .
H6A H 0.7051 0.2650 0.0609 0.086 Uiso 1 1 calc R
H6B H 0.6196 0.2665 0.0911 0.086 Uiso 1 1 calc R
H6C H 0.6264 0.2639 -0.0225 0.086 Uiso 1 1 calc R
C7 C 0.4965(3) 0.1788(3) 0.0067(4) 0.0666(18) Uani 1 1 d .
H7A H 0.4961 0.2179 0.0029 0.100 Uiso 1 1 calc R
H7B H 0.4672 0.1672 0.0573 0.100 Uiso 1 1 calc R
H7C H 0.4711 0.1639 -0.0571 0.100 Uiso 1 1 calc R
C8 C 0.5526(4) 0.0571(3) 0.0240(4) 0.0641(18) Uani 1 1 d .
H8A H 0.5328 0.0528 -0.0468 0.096 Uiso 1 1 calc R
H8B H 0.5077 0.0624 0.0574 0.096 Uiso 1 1 calc R
H8C H 0.5820 0.0249 0.0500 0.096 Uiso 1 1 calc R
C9 C 0.7442(4) 0.0563(2) 0.0750(5) 0.0584(16) Uani 1 1 d .
H9A H 0.7219 0.0285 0.1115 0.088 Uiso 1 1 calc R
H9B H 0.7970 0.0664 0.1112 0.088 Uiso 1 1 calc R
H9C H 0.7486 0.0428 0.0099 0.088 Uiso 1 1 calc R
C10 C 0.7231(2) 0.18360(17) 0.4176(3) 0.0292(8) Uani 1 1 d .
H10 H 0.6898 0.2053 0.4490 0.035 Uiso 1 1 calc R
C11 C 0.7726(2) 0.20228(17) 0.3534(3) 0.0334(9) Uani 1 1 d .
C12 C 0.8123(3) 0.15733(18) 0.3239(3) 0.0352(10) Uani 1 1 d .
C13 C 0.7864(2) 0.11126(18) 0.3690(3) 0.0332(9) Uani 1 1 d .
C14 C 0.7313(2) 0.12760(18) 0.4271(3) 0.0303(8) Uani 1 1 d .
C15 C 0.7828(3) 0.2594(2) 0.3256(4) 0.0504(13) Uani 1 1 d .
H15A H 0.8327 0.2733 0.3638 0.076 Uiso 1 1 calc R
H15B H 0.7382 0.2807 0.3396 0.076 Uiso 1 1 calc R
H15C H 0.7841 0.2615 0.2553 0.076 Uiso 1 1 calc R
C16 C 0.8796(3) 0.1593(3) 0.2682(4) 0.0545(14) Uani 1 1 d .
H16A H 0.8742 0.1911 0.2263 0.082 Uiso 1 1 calc R
H16B H 0.8781 0.1272 0.2271 0.082 Uiso 1 1 calc R
H16C H 0.9304 0.1607 0.3148 0.082 Uiso 1 1 calc R
C17 C 0.8208(3) 0.0569(2) 0.3657(4) 0.0526(13) Uani 1 1 d .
H17A H 0.8709 0.0546 0.4135 0.079 Uiso 1 1 calc R
H17B H 0.8309 0.0499 0.2995 0.079 Uiso 1 1 calc R
H17C H 0.7834 0.0303 0.3820 0.079 Uiso 1 1 calc R
C18 C 0.6926(3) 0.09262(19) 0.4924(3) 0.0399(10) Uani 1 1 d .
H18A H 0.6507 0.0713 0.4520 0.060 Uiso 1 1 calc R
H18B H 0.6694 0.1150 0.5377 0.060 Uiso 1 1 calc R
H18C H 0.7324 0.0687 0.5301 0.060 Uiso 1 1 calc R
C19 C 0.5000 -0.0072(2) 0.2500 0.0212(10) Uani 1 2 d S
C20 C 0.5689(3) -0.04020(17) 0.2698(3) 0.0355(10) Uani 1 1 d .
C21 C 0.5397(3) -0.09634(17) 0.2612(3) 0.0387(10) Uani 1 1 d .
C22 C 0.5000 0.0512(2) 0.2500 0.0212(10) Uani 1 2 d S
C23 C 0.6473(4) -0.0295(3) 0.2940(8) 0.044(3) Uani 0.576(13) 1 d P
H23D H 0.6550 0.0085 0.3104 0.065 Uiso 0.576(13) 1 calc PR
H23E H 0.6728 -0.0380 0.2382 0.065 Uiso 0.576(13) 1 calc PR
H23F H 0.6712 -0.0512 0.3509 0.065 Uiso 0.576(13) 1 calc PR
C23A C 0.6350(6) -0.0311(4) 0.2064(8) 0.034(3) Uani 0.424(13) 1 d P
H23A H 0.6493 0.0069 0.2078 0.052 Uiso 0.424(13) 1 calc PR
H23B H 0.6146 -0.0421 0.1383 0.052 Uiso 0.424(13) 1 calc PR
H23C H 0.6821 -0.0524 0.2336 0.052 Uiso 0.424(13) 1 calc PR
C24 C 0.5936(4) -0.14368(19) 0.2790(5) 0.0546(15) Uani 1 1 d .
H24A H 0.5620 -0.1765 0.2682 0.082 Uiso 1 1 calc R
H24B H 0.6232 -0.1429 0.3469 0.082 Uiso 1 1 calc R
H24C H 0.6310 -0.1427 0.2336 0.082 Uiso 1 1 calc R
C25 C 0.5000 0.2456(2) 0.2500 0.0282(11) Uani 1 2 d S
C26 C 0.5000 0.3072(2) 0.2500 0.0373(14) Uani 1 2 d S
C27 C 0.6012(6) 0.3616(4) 0.2269(9) 0.045(2) Uani 0.50 1 d P
C28 C 0.5690(5) 0.3330(3) 0.2919(7) 0.038(2) Uani 0.50 1 d P
C29 C 0.5825(10) 0.3117(6) 0.4440(10) 0.057(4) Uani 0.50 1 d P
H29A H 0.6313 0.3266 0.4276 0.086 Uiso 0.50 1 calc PR
H29B H 0.5870 0.2727 0.4480 0.086 Uiso 0.50 1 calc PR
H29C H 0.5749 0.3259 0.5075 0.086 Uiso 0.50 1 calc PR
C30 C 0.4240(7) 0.3933(4) 0.4485(10) 0.060(2) Uani 0.50 1 d P
H30A H 0.4492 0.4286 0.4492 0.091 Uiso 0.50 1 calc PR
H30B H 0.4394 0.3766 0.5134 0.091 Uiso 0.50 1 calc PR
H30C H 0.3661 0.3974 0.4327 0.091 Uiso 0.50 1 calc PR
C31 C 0.4512(6) 0.3580(3) 0.3709(8) 0.039(2) Uani 0.50 1 d P
C32 C 0.5127(5) 0.3268(3) 0.3654(6) 0.0315(18) Uani 0.50 1 d P
C33 C 0.5956(10) 0.3257(6) 0.4013(10) 0.054(4) Uani 0.50 1 d P
H33A H 0.6155 0.2892 0.4148 0.082 Uiso 0.50 1 calc PR
H33B H 0.5506 0.3319 0.4342 0.082 Uiso 0.50 1 calc PR
H33C H 0.6381 0.3512 0.4259 0.082 Uiso 0.50 1 calc PR
C34 C 0.6692(7) 0.3985(5) 0.2345(10) 0.060(2) Uani 0.50 1 d P
H34A H 0.6546 0.4334 0.2578 0.091 Uiso 0.50 1 calc PR
H34B H 0.6836 0.4025 0.1697 0.091 Uiso 0.50 1 calc PR
H34C H 0.7146 0.3840 0.2810 0.091 Uiso 0.50 1 calc PR
O1 O 0.56601(16) 0.07625(11) 0.2665(2) 0.0276(6) Uani 1 1 d .
O2 O 0.56404(18) 0.22190(12) 0.2471(2) 0.0364(7) Uani 1 1 d .
La1 La 0.649155(11) 0.147846(8) 0.233427(15) 0.02051(9) 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'
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
C2 C1 C5 109.0(4) . .
C2 C1 La1 76.2(2) . .
C5 C1 La1 76.6(2) . .
C2 C1 H1 125.5 . .
C5 C1 H1 125.5 . .
La1 C1 H1 113.9 . .
C1 C2 C3 107.7(4) . .
C1 C2 C6 126.5(4) . .
C3 C2 C6 125.8(5) . .
C1 C2 La1 74.5(2) . .
C3 C2 La1 76.3(2) . .
C6 C2 La1 115.6(3) . .
C2 C3 C4 107.9(4) . .
C2 C3 C7 125.5(5) . .
C4 C3 C7 126.6(5) . .
C2 C3 La1 74.5(3) . .
C4 C3 La1 76.0(2) . .
C7 C3 La1 117.8(3) . .
C5 C4 C3 108.2(4) . .
C5 C4 C8 126.9(5) . .
C3 C4 C8 124.8(5) . .
C5 C4 La1 74.5(2) . .
C3 C4 La1 74.8(3) . .
C8 C4 La1 119.5(3) . .
C4 C5 C1 107.2(4) . .
C4 C5 C9 127.3(4) . .
C1 C5 C9 125.4(4) . .
C4 C5 La1 76.5(3) . .
C1 C5 La1 73.9(2) . .
C9 C5 La1 118.1(3) . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C14 C10 C11 108.9(4) . .
C14 C10 La1 77.6(2) . .
C11 C10 La1 75.7(2) . .
C14 C10 H10 125.5 . .
C11 C10 H10 125.5 . .
La1 C10 H10 113.4 . .
C12 C11 C10 107.3(4) . .
C12 C11 C15 126.7(4) . .
C10 C11 C15 126.0(4) . .
C12 C11 La1 78.0(2) . .
C10 C11 La1 74.7(2) . .
C15 C11 La1 115.2(3) . .
C11 C12 C13 108.1(4) . .
C11 C12 C16 125.5(4) . .
C13 C12 C16 125.8(5) . .
C11 C12 La1 72.9(2) . .
C13 C12 La1 76.3(2) . .
C16 C12 La1 124.1(3) . .
C14 C13 C12 108.3(4) . .
C14 C13 C17 126.4(4) . .
C12 C13 C17 124.7(4) . .
C14 C13 La1 74.1(2) . .
C12 C13 La1 74.9(2) . .
C17 C13 La1 123.6(3) . .
C10 C14 C13 107.4(4) . .
C10 C14 C18 126.0(4) . .
C13 C14 C18 126.5(4) . .
C10 C14 La1 73.2(2) . .
C13 C14 La1 77.2(2) . .
C18 C14 La1 118.6(3) . .
C11 C15 H15A 109.5 . .
C11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C20 109.2(5) 2_655 .
C20 C19 C22 125.4(3) 2_655 .
C20 C19 C22 125.4(3) . .
C23 C20 C19 133.1(5) . .
C23 C20 C21 120.8(5) . .
C19 C20 C21 106.1(4) . .
C23 C20 C23A 47.3(6) . .
C19 C20 C23A 117.8(5) . .
C21 C20 C23A 111.0(5) . .
C21 C21 C20 109.3(3) 2_655 .
C21 C21 C24 127.5(3) 2_655 .
C20 C21 C24 123.2(5) . .
O1 C22 O1 121.2(5) . 2_655
O1 C22 C19 119.4(2) . .
O1 C22 C19 119.4(2) 2_655 .
C20 C23 H23D 109.5 . .
C20 C23 H23E 109.5 . .
H23D C23 H23E 109.5 . .
C20 C23 H23F 109.5 . .
H23D C23 H23F 109.5 . .
H23E C23 H23F 109.5 . .
C20 C23A H23A 109.5 . .
C20 C23A H23B 109.5 . .
H23A C23A H23B 109.5 . .
C20 C23A H23C 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O2 C25 O2 123.6(5) 2_655 .
O2 C25 C26 118.2(3) 2_655 .
O2 C25 C26 118.2(3) . .
C28 C26 C28 123.9(8) . 2_655
C28 C26 C25 118.0(4) . .
C28 C26 C25 118.0(4) 2_655 .
C28 C26 C32 102.3(6) . 2_655
C28 C26 C32 60.5(5) 2_655 2_655
C25 C26 C32 107.3(3) . 2_655
C28 C26 C32 60.5(5) . .
C28 C26 C32 102.3(6) 2_655 .
C25 C26 C32 107.3(3) . .
C32 C26 C32 145.4(7) 2_655 .
C28 C27 C34 134.7(11) . .
C28 C27 C31 109.0(8) . 2_655
C34 C27 C31 115.9(10) . 2_655
C27 C28 C26 113.4(8) . .
C27 C28 C33 130.6(10) . .
C26 C28 C33 116.0(10) . .
C32 C29 H29A 109.5 . .
C32 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C32 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C27 109.5(9) . 2_655
C32 C31 C30 137.0(10) . .
C27 C31 C30 113.3(9) 2_655 .
C31 C32 C29 129.7(10) . .
C31 C32 C26 105.8(7) . .
C29 C32 C26 124.5(8) . .
C28 C33 H33A 109.5 . .
C28 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C28 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C27 C34 H34A 109.5 . .
C27 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C27 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C22 O1 La1 151.2(2) . .
C25 O2 La1 157.0(3) . .
O1 La1 O2 99.83(11) . .
O1 La1 C1 126.05(11) . .
O2 La1 C1 110.50(13) . .
O1 La1 C10 104.53(11) . .
O2 La1 C10 81.69(12) . .
C1 La1 C10 122.77(13) . .
O1 La1 C11 131.78(11) . .
O2 La1 C11 88.82(12) . .
C1 La1 C11 93.31(13) . .
C10 La1 C11 29.62(12) . .
O1 La1 C2 125.41(12) . .
O2 La1 C2 82.86(13) . .
C1 La1 C2 29.27(14) . .
C10 La1 C2 129.50(13) . .
C11 La1 C2 102.65(13) . .
O1 La1 C5 97.26(11) . .
O2 La1 C5 128.70(13) . .
C1 La1 C5 29.50(12) . .
C10 La1 C5 138.75(13) . .
C11 La1 C5 113.82(13) . .
C2 La1 C5 48.54(15) . .
O1 La1 C3 96.63(12) . .
O2 La1 C3 81.77(15) . .
C1 La1 C3 48.12(14) . .
C10 La1 C3 155.04(14) . .
C11 La1 C3 131.59(14) . .
C2 La1 C3 29.21(13) . .
C5 La1 C3 48.30(16) . .
O1 La1 C14 83.75(11) . .
O2 La1 C14 105.36(12) . .
C1 La1 C14 126.24(13) . .
C10 La1 C14 29.20(13) . .
C11 La1 C14 48.49(13) . .
C2 La1 C14 148.57(13) . .
C5 La1 C14 124.41(14) . .
C3 La1 C14 172.71(15) . .
O1 La1 C4 80.78(11) . .
O2 La1 C4 108.60(14) . .
C1 La1 C4 48.03(13) . .
C10 La1 C4 167.71(14) . .
C11 La1 C4 140.84(13) . .
C2 La1 C4 48.20(15) . .
C5 La1 C4 29.03(14) . .
C3 La1 C4 29.27(16) . .
C14 La1 C4 144.54(15) . .
O1 La1 C12 123.38(12) . .
O2 La1 C12 117.64(12) . .
C1 La1 C12 80.00(14) . .
C10 La1 C12 47.91(13) . .
C11 La1 C12 29.06(13) . .
C2 La1 C12 101.29(13) . .
C5 La1 C12 90.87(14) . .
C3 La1 C12 127.74(14) . .
C14 La1 C12 47.77(13) . .
C4 La1 C12 119.90(14) . .
O1 La1 C13 94.60(11) . .
O2 La1 C13 129.30(12) . .
C1 La1 C13 98.76(14) . .
C10 La1 C13 47.62(12) . .
C11 La1 C13 47.92(13) . .
C2 La1 C13 125.54(13) . .
C5 La1 C13 96.68(14) . .
C3 La1 C13 144.27(15) . .
C14 La1 C13 28.74(12) . .
C4 La1 C13 121.63(15) . .
C12 La1 C13 28.81(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.405(7) .
C1 C5 1.419(6) .
C1 La1 2.769(4) .
C1 H1 0.9500 .
C2 C3 1.413(7) .
C2 C6 1.506(7) .
C2 La1 2.790(4) .
C3 C4 1.425(8) .
C3 C7 1.512(8) .
C3 La1 2.813(4) .
C4 C5 1.412(7) .
C4 C8 1.506(7) .
C4 La1 2.828(4) .
C5 C9 1.498(7) .
C5 La1 2.804(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 C14 1.411(6) .
C10 C11 1.419(6) .
C10 La1 2.770(4) .
C10 H10 0.9500 .
C11 C12 1.414(6) .
C11 C15 1.498(6) .
C11 La1 2.783(4) .
C12 C13 1.421(6) .
C12 C16 1.506(7) .
C12 La1 2.847(4) .
C13 C14 1.413(6) .
C13 C17 1.487(6) .
C13 La1 2.865(4) .
C14 C18 1.500(6) .
C14 La1 2.826(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 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 .
C19 C20 1.424(5) 2_655
C19 C20 1.424(5) .
C19 C22 1.462(7) .
C20 C23 1.348(9) .
C20 C21 1.488(6) .
C20 C23A 1.575(10) .
C21 C21 1.338(10) 2_655
C21 C24 1.493(7) .
C22 O1 1.274(4) .
C22 O1 1.274(4) 2_655
C23 H23D 0.9800 .
C23 H23E 0.9800 .
C23 H23F 0.9800 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 O2 1.255(4) 2_655
C25 O2 1.255(4) .
C25 C26 1.541(8) .
C26 C28 1.374(9) .
C26 C28 1.374(9) 2_655
C26 C32 1.646(9) 2_655
C26 C32 1.646(9) .
C27 C28 1.346(15) .
C27 C34 1.474(12) .
C27 C31 1.477(16) 2_655
C28 C33 1.507(17) .
C29 C32 1.504(16) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.531(14) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.325(12) .
C31 C27 1.477(16) 2_655
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
O1 La1 2.386(3) .
O2 La1 2.387(3) .
