#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/93/4309315.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_4309315
loop_
_publ_author_name
'William J. Evans'
'Jeremy M. Perotti'
'Joseph W. Ziller'
_publ_section_title
;
Trialkylboron/Lanthanide Metallocene Hydride Chemistry: Polydentate
Bridging of (HBEt3)- to Lanthanum
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5820
_journal_page_last               5825
_journal_paper_doi               10.1021/ic0501061
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40 H60 La2'
_chemical_formula_weight         818.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.442(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.840(5)
_cell_length_b                   11.226(2)
_cell_length_c                   27.895(5)
_cell_measurement_temperature    163(2)
_cell_volume                     7498(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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            88884
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         0.85
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  0.6720
_exptl_absorpt_correction_T_min  0.5687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.343
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         18264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0401
_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)+(0.0417P)²+32.9263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                12870
_reflns_number_total             18264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0501061si20050123_052619.cif
_cod_data_source_block           jp29
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap/geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4309315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.116628(11) 0.66387(3) 0.204758(10) 0.02032(7) Uani 1 1 d . . .
La2 La 0.149371(11) 0.75594(3) 0.079370(9) 0.01842(7) Uani 1 1 d . . .
H1 H 0.094(2) 0.663(5) 0.1145(19) 0.025(14) Uiso 1 1 d . . .
C1 C 0.1922(2) 0.8257(4) 0.22834(17) 0.0214(10) Uani 1 1 d . . .
C2 C 0.2174(2) 0.7372(4) 0.26425(17) 0.0206(10) Uani 1 1 d . . .
C3 C 0.1895(2) 0.7381(5) 0.30277(17) 0.0246(10) Uani 1 1 d . . .
C4 C 0.1467(2) 0.8228(5) 0.29113(17) 0.0254(11) Uani 1 1 d . . .
C5 C 0.1473(2) 0.8767(4) 0.24482(17) 0.0228(10) Uani 1 1 d . . .
C6 C 0.1925(2) 0.8255(5) 0.17546(18) 0.0242(10) Uani 1 1 d . . .
H6A H 0.229(2) 0.799(5) 0.1703(18) 0.018(13) Uiso 1 1 d . . .
H6B H 0.184(3) 0.902(6) 0.161(2) 0.048(19) Uiso 1 1 d . . .
C7 C 0.2679(2) 0.6619(5) 0.2655(2) 0.0317(12) Uani 1 1 d . . .
H7A H 0.2799 0.6758 0.2353 0.047 Uiso 1 1 calc R . .
H7B H 0.2584 0.5776 0.2674 0.047 Uiso 1 1 calc R . .
H7C H 0.2982 0.6831 0.2947 0.047 Uiso 1 1 calc R . .
C8 C 0.2100(3) 0.6711(6) 0.35096(19) 0.0362(13) Uani 1 1 d . . .
H8A H 0.2405 0.6178 0.3488 0.054 Uiso 1 1 calc R . .
H8B H 0.1793 0.6242 0.3572 0.054 Uiso 1 1 calc R . .
H8C H 0.2236 0.7278 0.3782 0.054 Uiso 1 1 calc R . .
C9 C 0.1117(3) 0.8661(6) 0.3238(2) 0.0383(14) Uani 1 1 d . . .
H9A H 0.0849 0.9254 0.3058 0.057 Uiso 1 1 calc R . .
H9B H 0.1359 0.9025 0.3538 0.057 Uiso 1 1 calc R . .
H9C H 0.0915 0.7989 0.3332 0.057 Uiso 1 1 calc R . .
C10 C 0.1034(2) 0.9555(6) 0.2148(2) 0.0378(14) Uani 1 1 d . . .
H10A H 0.1138 0.9806 0.1848 0.057 Uiso 1 1 calc R . .
H10B H 0.0994 1.0257 0.2344 0.057 Uiso 1 1 calc R . .
H10C H 0.0678 0.9123 0.2052 0.057 Uiso 1 1 calc R . .
C11 C 0.0188(2) 0.5208(5) 0.1727(2) 0.0318(12) Uani 1 1 d . . .
C12 C 0.0605(3) 0.4403(5) 0.1924(2) 0.0387(14) Uani 1 1 d . . .
C13 C 0.0802(2) 0.4597(6) 0.2429(2) 0.0398(15) Uani 1 1 d . . .
C14 C 0.0485(3) 0.5520(6) 0.2564(2) 0.0426(17) Uani 1 1 d . . .
C15 C 0.0106(2) 0.5934(5) 0.2116(2) 0.0300(12) Uani 1 1 d . . .
C16 C -0.0168(3) 0.5268(7) 0.1195(2) 0.055(2) Uani 1 1 d . . .
H16A H -0.0433 0.5931 0.1160 0.082 Uiso 1 1 calc R . .
H16B H -0.0375 0.4520 0.1110 0.082 Uiso 1 1 calc R . .
H16C H 0.0072 0.5391 0.0972 0.082 Uiso 1 1 calc R . .
C17 C 0.0769(3) 0.3375(7) 0.1636(3) 0.067(2) Uani 1 1 d . . .
H17A H 0.0569 0.3446 0.1283 0.101 Uiso 1 1 calc R . .
H17B H 0.0670 0.2618 0.1766 0.101 Uiso 1 1 calc R . .
H17C H 0.1172 0.3397 0.1673 0.101 Uiso 1 1 calc R . .
C18 C 0.1276(3) 0.3931(8) 0.2788(3) 0.072(3) Uani 1 1 d . . .
H18A H 0.1328 0.4248 0.3125 0.109 Uiso 1 1 calc R . .
H18B H 0.1621 0.4036 0.2686 0.109 Uiso 1 1 calc R . .
H18C H 0.1184 0.3082 0.2785 0.109 Uiso 1 1 calc R . .
C19 C 0.0494(3) 0.5911(8) 0.3082(2) 0.065(2) Uani 1 1 d . . .
H19A H 0.0232 0.6572 0.3065 0.098 Uiso 1 1 calc R . .
H19B H 0.0872 0.6172 0.3257 0.098 Uiso 1 1 calc R . .
H19C H 0.0385 0.5243 0.3262 0.098 Uiso 1 1 calc R . .
C20 C -0.0329(3) 0.6892(7) 0.2068(3) 0.0561(19) Uani 1 1 d . . .
H20A H -0.0294 0.7257 0.2394 0.084 Uiso 1 1 calc R . .
H20B H -0.0701 0.6543 0.1945 0.084 Uiso 1 1 calc R . .
H20C H -0.0273 0.7501 0.1834 0.084 Uiso 1 1 calc R . .
C21 C 0.2097(2) 0.5424(5) 0.10258(19) 0.0265(11) Uani 1 1 d . . .
C22 C 0.1710(2) 0.5194(5) 0.0565(2) 0.0295(12) Uani 1 1 d . . .
C23 C 0.1871(2) 0.5863(5) 0.01962(19) 0.0328(13) Uani 1 1 d . . .
C24 C 0.2353(2) 0.6520(5) 0.0429(2) 0.0326(12) Uani 1 1 d . . .
C25 C 0.2493(2) 0.6245(5) 0.09423(19) 0.0269(11) Uani 1 1 d . . .
C26 C 0.2095(3) 0.4902(6) 0.1523(2) 0.0423(15) Uani 1 1 d . . .
H26A H 0.2413 0.5215 0.1780 0.063 Uiso 1 1 calc R . .
H26B H 0.2123 0.4032 0.1510 0.063 Uiso 1 1 calc R . .
H26C H 0.1747 0.5119 0.1604 0.063 Uiso 1 1 calc R . .
C27 C 0.1233(3) 0.4317(6) 0.0466(3) 0.0527(18) Uani 1 1 d . . .
H27A H 0.1031 0.4342 0.0112 0.079 Uiso 1 1 calc R . .
H27B H 0.0978 0.4526 0.0667 0.079 Uiso 1 1 calc R . .
H27C H 0.1380 0.3513 0.0553 0.079 Uiso 1 1 calc R . .
C28 C 0.1634(4) 0.5728(7) -0.0362(2) 0.066(2) Uani 1 1 d . . .
H28A H 0.1298 0.5229 -0.0429 0.099 Uiso 1 1 calc R . .
H28B H 0.1912 0.5353 -0.0504 0.099 Uiso 1 1 calc R . .
H28C H 0.1537 0.6514 -0.0512 0.099 Uiso 1 1 calc R . .
C29 C 0.2688(3) 0.7293(7) 0.0175(3) 0.056(2) Uani 1 1 d . . .
H29A H 0.2499 0.7339 -0.0181 0.083 Uiso 1 1 calc R . .
H29B H 0.3061 0.6948 0.0220 0.083 Uiso 1 1 calc R . .
H29C H 0.2723 0.8094 0.0319 0.083 Uiso 1 1 calc R . .
C30 C 0.3022(2) 0.6656(6) 0.1314(2) 0.0427(15) Uani 1 1 d . . .
H30A H 0.3028 0.6357 0.1645 0.064 Uiso 1 1 calc R . .
H30B H 0.3034 0.7528 0.1319 0.064 Uiso 1 1 calc R . .
H30C H 0.3347 0.6347 0.1217 0.064 Uiso 1 1 calc R . .
C31 C 0.0503(2) 0.8978(5) 0.0518(2) 0.0296(12) Uani 1 1 d . . .
C32 C 0.0510(2) 0.8278(5) 0.0100(2) 0.0373(14) Uani 1 1 d . . .
C33 C 0.0944(3) 0.8719(6) -0.00883(19) 0.0413(16) Uani 1 1 d . . .
C34 C 0.1210(2) 0.9646(6) 0.0224(2) 0.0365(14) Uani 1 1 d . . .
C35 C 0.0934(2) 0.9806(5) 0.05929(19) 0.0293(12) Uani 1 1 d . . .
C36 C 0.0043(3) 0.8897(7) 0.0784(3) 0.056(2) Uani 1 1 d . . .
H36A H -0.0201 0.8221 0.0652 0.084 Uiso 1 1 calc R . .
H36B H -0.0176 0.9634 0.0729 0.084 Uiso 1 1 calc R . .
H36C H 0.0210 0.8786 0.1141 0.084 Uiso 1 1 calc R . .
C37 C 0.0101(3) 0.7294(7) -0.0113(3) 0.072(3) Uani 1 1 d . . .
H37A H -0.0155 0.7184 0.0096 0.108 Uiso 1 1 calc R . .
H37B H 0.0306 0.6552 -0.0122 0.108 Uiso 1 1 calc R . .
H37C H -0.0111 0.7508 -0.0451 0.108 Uiso 1 1 calc R . .
C38 C 0.1047(5) 0.8415(8) -0.0587(3) 0.087(3) Uani 1 1 d . . .
H38A H 0.1378 0.8843 -0.0623 0.130 Uiso 1 1 calc R . .
H38B H 0.0722 0.8651 -0.0855 0.130 Uiso 1 1 calc R . .
H38C H 0.1107 0.7556 -0.0605 0.130 Uiso 1 1 calc R . .
C39 C 0.1676(4) 1.0449(8) 0.0146(3) 0.073(3) Uani 1 1 d . . .
H39A H 0.1803 1.0152 -0.0135 0.110 Uiso 1 1 calc R . .
H39B H 0.1988 1.0447 0.0447 0.110 Uiso 1 1 calc R . .
H39C H 0.1534 1.1263 0.0076 0.110 Uiso 1 1 calc R . .
C40 C 0.1030(3) 1.0816(6) 0.0962(2) 0.0505(18) Uani 1 1 d . . .
H40A H 0.1360 1.1270 0.0941 0.076 Uiso 1 1 calc R . .
H40B H 0.1090 1.0494 0.1299 0.076 Uiso 1 1 calc R . .
H40C H 0.0702 1.1340 0.0886 0.076 Uiso 1 1 calc R . .
La3 La 0.379675(11) 0.15996(3) 0.283696(10) 0.01997(7) Uani 1 1 d . A .
La4 La 0.357039(11) 0.25364(3) 0.413153(10) 0.02073(7) Uani 1 1 d . . .
H2 H 0.414(2) 0.159(5) 0.372(2) 0.027(15) Uiso 1 1 d . A .
C41 C 0.30380(19) 0.3223(4) 0.26439(17) 0.0207(10) Uani 1 1 d . . .
C42 C 0.2746(2) 0.2353(5) 0.23021(18) 0.0258(11) Uani 1 1 d . A .
C43 C 0.2984(2) 0.2319(5) 0.18903(18) 0.0281(11) Uani 1 1 d . . .
C44 C 0.3423(2) 0.3139(5) 0.19704(19) 0.0298(12) Uani 1 1 d . A .
C45 C 0.3468(2) 0.3688(5) 0.24377(19) 0.0288(11) Uani 1 1 d . A .
C46 C 0.3085(2) 0.3255(5) 0.31819(19) 0.0274(11) Uani 1 1 d . A .
H46A H 0.323(2) 0.407(5) 0.3322(18) 0.015(12) Uiso 1 1 d . . .
H46B H 0.272(3) 0.302(5) 0.325(2) 0.035(16) Uiso 1 1 d . . .
C47 C 0.2229(2) 0.1682(5) 0.2323(2) 0.0323(12) Uani 1 1 d . . .
H47A H 0.2144 0.1842 0.2640 0.049 Uiso 1 1 calc R A .
H47B H 0.2290 0.0826 0.2292 0.049 Uiso 1 1 calc R . .
H47C H 0.1914 0.1940 0.2049 0.049 Uiso 1 1 calc R . .
C48 C 0.2724(3) 0.1665(6) 0.1412(2) 0.0423(15) Uani 1 1 d . A .
H48A H 0.2425 0.1145 0.1458 0.063 Uiso 1 1 calc R . .
H48B H 0.3009 0.1183 0.1318 0.063 Uiso 1 1 calc R . .
H48C H 0.2569 0.2243 0.1148 0.063 Uiso 1 1 calc R . .
C49 C 0.3726(3) 0.3515(6) 0.1595(2) 0.0454(16) Uani 1 1 d . . .
H49A H 0.4014 0.4100 0.1746 0.068 Uiso 1 1 calc R A .
H49B H 0.3460 0.3873 0.1307 0.068 Uiso 1 1 calc R . .
H49C H 0.3900 0.2818 0.1488 0.068 Uiso 1 1 calc R . .
C50 C 0.3936(3) 0.4449(6) 0.2713(2) 0.0418(15) Uani 1 1 d . . .
H50A H 0.3864 0.4715 0.3025 0.063 Uiso 1 1 calc R A .
H50B H 0.3968 0.5144 0.2510 0.063 Uiso 1 1 calc R . .
H50C H 0.4284 0.3992 0.2786 0.063 Uiso 1 1 calc R . .
C51 C 0.4634(2) -0.0179(5) 0.3103(2) 0.0336(13) Uani 1 1 d . . .
C52 C 0.4222(2) -0.0643(5) 0.2689(2) 0.0311(12) Uani 1 1 d . A .
C53 C 0.4237(2) 0.0004(5) 0.2265(2) 0.0320(12) Uani 1 1 d . . .
C54 C 0.4648(2) 0.0874(5) 0.2400(2) 0.0329(12) Uani 1 1 d . A .
C55 C 0.4891(2) 0.0793(5) 0.2916(2) 0.0289(11) Uani 1 1 d . A .
C56 C 0.4809(3) -0.0664(7) 0.3618(2) 0.055(2) Uani 1 1 d . A .
H56A H 0.4565 -0.1330 0.3648 0.083 Uiso 1 1 calc R . .
H56B H 0.4782 -0.0038 0.3855 0.083 Uiso 1 1 calc R . .
H56C H 0.5196 -0.0944 0.3689 0.083 Uiso 1 1 calc R . .
C57 C 0.3829(3) -0.1667(6) 0.2690(3) 0.0530(18) Uani 1 1 d . . .
H57A H 0.3896 -0.1983 0.3028 0.079 Uiso 1 1 calc R A .
H57B H 0.3892 -0.2295 0.2467 0.079 Uiso 1 1 calc R . .
H57C H 0.3442 -0.1386 0.2574 0.079 Uiso 1 1 calc R . .
C58 C 0.3890(3) -0.0254(7) 0.1737(2) 0.0495(17) Uani 1 1 d . A .
H58A H 0.3631 -0.0908 0.1742 0.074 Uiso 1 1 calc R . .
H58B H 0.4138 -0.0479 0.1531 0.074 Uiso 1 1 calc R . .
H58C H 0.3679 0.0460 0.1598 0.074 Uiso 1 1 calc R . .
C59 C 0.4849(3) 0.1715(7) 0.2056(3) 0.0508(18) Uani 1 1 d . . .
H59A H 0.5143 0.2233 0.2254 0.076 Uiso 1 1 calc R A .
H59B H 0.4536 0.2203 0.1870 0.076 Uiso 1 1 calc R . .
H59C H 0.4999 0.1251 0.1823 0.076 Uiso 1 1 calc R . .
C60 C 0.5361(3) 0.1542(7) 0.3207(3) 0.056(2) Uani 1 1 d . . .
H60A H 0.5452 0.1311 0.3558 0.084 Uiso 1 1 calc R A .
H60B H 0.5250 0.2383 0.3173 0.084 Uiso 1 1 calc R . .
H60C H 0.5689 0.1425 0.3079 0.084 Uiso 1 1 calc R . .
C61 C 0.4514(4) 0.4084(9) 0.4377(3) 0.0262(17) Uiso 0.65 1 d P A 1
C62 C 0.4549(4) 0.3373(8) 0.4808(3) 0.0267(17) Uiso 0.65 1 d P A 1
C63 C 0.4109(5) 0.3750(9) 0.5007(3) 0.0300(19) Uiso 0.65 1 d P A 1
C64 C 0.3802(4) 0.4631(9) 0.4694(4) 0.030(2) Uiso 0.65 1 d P A 1
C65 C 0.4053(4) 0.4845(8) 0.4305(3) 0.0261(19) Uiso 0.65 1 d P A 1
C66 C 0.4979(5) 0.4035(11) 0.4110(4) 0.055(3) Uiso 0.65 1 d P A 1
H66A H 0.5238 0.3388 0.4250 0.083 Uiso 0.65 1 calc PR A 1
H66B H 0.5181 0.4794 0.4155 0.083 Uiso 0.65 1 calc PR A 1
H66C H 0.4814 0.3891 0.3755 0.083 Uiso 0.65 1 calc PR A 1
C67 C 0.4984(5) 0.2470(12) 0.5039(5) 0.065(3) Uiso 0.65 1 d P A 1
H67A H 0.5241 0.2368 0.4830 0.098 Uiso 0.65 1 calc PR A 1
H67B H 0.4803 0.1708 0.5068 0.098 Uiso 0.65 1 calc PR A 1
H67C H 0.5192 0.2744 0.5370 0.098 Uiso 0.65 1 calc PR A 1
C68 C 0.4019(5) 0.3443(11) 0.5505(4) 0.057(3) Uiso 0.65 1 d P A 1
H68A H 0.3677 0.3830 0.5539 0.085 Uiso 0.65 1 calc PR A 1
H68B H 0.4338 0.3721 0.5770 0.085 Uiso 0.65 1 calc PR A 1
H68C H 0.3982 0.2577 0.5531 0.085 Uiso 0.65 1 calc PR A 1
C69 C 0.3318(5) 0.5381(11) 0.4754(4) 0.054(3) Uiso 0.65 1 d P A 1
H69A H 0.3199 0.5097 0.5042 0.081 Uiso 0.65 1 calc PR A 1
H69B H 0.3006 0.5315 0.4454 0.081 Uiso 0.65 1 calc PR A 1
H69C H 0.3435 0.6215 0.4806 0.081 Uiso 0.65 1 calc PR A 1
C70 C 0.3937(5) 0.5833(10) 0.3925(4) 0.049(3) Uiso 0.65 1 d P A 1
H70A H 0.3597 0.6256 0.3939 0.074 Uiso 0.65 1 calc PR A 1
H70B H 0.3887 0.5494 0.3592 0.074 Uiso 0.65 1 calc PR A 1
H70C H 0.4252 0.6391 0.3996 0.074 Uiso 0.65 1 calc PR A 1
C61B C 0.4604(6) 0.3734(15) 0.4580(7) 0.024(3) Uiso 0.35 1 d P A 2
C62B C 0.4365(6) 0.3420(12) 0.4974(5) 0.014(2) Uiso 0.35 1 d P A 2
C63B C 0.3901(7) 0.4116(15) 0.4948(5) 0.018(3) Uiso 0.35 1 d P A 2
C64B C 0.3820(7) 0.4853(15) 0.4536(7) 0.025(4) Uiso 0.35 1 d P A 2
C65B C 0.4266(7) 0.4653(14) 0.4314(5) 0.020(3) Uiso 0.35 1 d P A 2
C66B C 0.5153(10) 0.332(2) 0.4532(9) 0.068(6) Uiso 0.35 1 d P A 2
H66D H 0.5286 0.2662 0.4767 0.102 Uiso 0.35 1 calc PR A 2
H66E H 0.5422 0.3974 0.4607 0.102 Uiso 0.35 1 calc PR A 2
H66F H 0.5115 0.3035 0.4192 0.102 Uiso 0.35 1 calc PR A 2
C67B C 0.4636(10) 0.261(2) 0.5414(9) 0.066(6) Uiso 0.35 1 d P A 2
H67D H 0.4957 0.2202 0.5349 0.099 Uiso 0.35 1 calc PR A 2
H67E H 0.4363 0.2020 0.5460 0.099 Uiso 0.35 1 calc PR A 2
H67F H 0.4760 0.3093 0.5717 0.099 Uiso 0.35 1 calc PR A 2
C68B C 0.3558(9) 0.422(2) 0.5315(8) 0.053(5) Uiso 0.35 1 d P A 2
H68D H 0.3256 0.4797 0.5192 0.080 Uiso 0.35 1 calc PR A 2
H68E H 0.3795 0.4492 0.5636 0.080 Uiso 0.35 1 calc PR A 2
H68F H 0.3397 0.3443 0.5357 0.080 Uiso 0.35 1 calc PR A 2
C69B C 0.3363(10) 0.579(2) 0.4377(9) 0.070(7) Uiso 0.35 1 d P A 2
H69D H 0.3400 0.6187 0.4076 0.105 Uiso 0.35 1 calc PR A 2
H69E H 0.3397 0.6372 0.4644 0.105 Uiso 0.35 1 calc PR A 2
H69F H 0.2997 0.5398 0.4309 0.105 Uiso 0.35 1 calc PR A 2
C70B C 0.4389(10) 0.544(2) 0.3903(9) 0.066(6) Uiso 0.35 1 d P A 2
H70D H 0.4083 0.6006 0.3785 0.099 Uiso 0.35 1 calc PR A 2
H70E H 0.4423 0.4932 0.3626 0.099 Uiso 0.35 1 calc PR A 2
H70F H 0.4739 0.5872 0.4037 0.099 Uiso 0.35 1 calc PR A 2
C71 C 0.2962(2) 0.0419(5) 0.39144(19) 0.0294(12) Uani 1 1 d . A .
C72 C 0.2581(2) 0.1214(6) 0.4033(2) 0.0375(14) Uani 1 1 d . A .
C73 C 0.2769(3) 0.1459(5) 0.4550(2) 0.0413(15) Uani 1 1 d . A .
C74 C 0.3255(3) 0.0776(5) 0.47473(19) 0.0356(14) Uani 1 1 d . A .
C75 C 0.3369(2) 0.0147(5) 0.4348(2) 0.0307(12) Uani 1 1 d . A .
C76 C 0.2924(3) -0.0105(6) 0.3403(2) 0.0508(18) Uani 1 1 d . . .
H76A H 0.2599 0.0228 0.3160 0.076 Uiso 1 1 calc R A .
H76B H 0.2887 -0.0972 0.3415 0.076 Uiso 1 1 calc R . .
H76C H 0.3264 0.0094 0.3304 0.076 Uiso 1 1 calc R . .
C77 C 0.2037(3) 0.1646(8) 0.3693(3) 0.066(2) Uani 1 1 d . . .
H77A H 0.1857 0.2199 0.3875 0.099 Uiso 1 1 calc R A .
H77B H 0.1790 0.0965 0.3578 0.099 Uiso 1 1 calc R . .
H77C H 0.2109 0.2056 0.3407 0.099 Uiso 1 1 calc R . .
C78 C 0.2449(4) 0.2183(7) 0.4840(4) 0.083(3) Uani 1 1 d . . .
H78A H 0.2665 0.2226 0.5190 0.125 Uiso 1 1 calc R A .
H78B H 0.2088 0.1804 0.4817 0.125 Uiso 1 1 calc R . .
H78C H 0.2389 0.2989 0.4701 0.125 Uiso 1 1 calc R . .
C79 C 0.3551(4) 0.0597(8) 0.5289(2) 0.082(3) Uani 1 1 d . . .
H79A H 0.3394 0.1140 0.5492 0.123 Uiso 1 1 calc R A .
H79B H 0.3950 0.0763 0.5343 0.123 Uiso 1 1 calc R . .
H79C H 0.3501 -0.0227 0.5384 0.123 Uiso 1 1 calc R . .
C80 C 0.3838(3) -0.0752(6) 0.4411(3) 0.058(2) Uani 1 1 d . . .
H80A H 0.4062 -0.0752 0.4758 0.087 Uiso 1 1 calc R A .
H80B H 0.4075 -0.0538 0.4194 0.087 Uiso 1 1 calc R . .
H80C H 0.3680 -0.1547 0.4323 0.087 Uiso 1 1 calc R . .
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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cnt1 La1 H1 130.0 . . ?
Cnt2 La1 H1 98.2 . . ?
Cnt1 La1 Cnt2 130.8 . . ?
H1 La1 C1 102.6(13) . . ?
H1 La1 C5 113.6(13) . . ?
C1 La1 C5 31.76(15) . . ?
H1 La1 C2 123.3(12) . . ?
C1 La1 C2 31.11(14) . . ?
C5 La1 C2 50.37(15) . . ?
H1 La1 C13 112.7(13) . . ?
C1 La1 C13 140.87(17) . . ?
C5 La1 C13 131.72(18) . . ?
C2 La1 C13 110.77(16) . . ?
H1 La1 C14 122.0(13) . . ?
C1 La1 C14 133.41(15) . . ?
C5 La1 C14 109.38(16) . . ?
C2 La1 C14 113.87(15) . . ?
C13 La1 C14 29.3(2) . . ?
H1 La1 C15 96.4(12) . . ?
C1 La1 C15 144.81(16) . . ?
C5 La1 C15 113.16(16) . . ?
C2 La1 C15 140.14(15) . . ?
C13 La1 C15 48.20(17) . . ?
C14 La1 C15 29.50(18) . . ?
H1 La1 C12 84.3(13) . . ?
C1 La1 C12 162.81(17) . . ?
C5 La1 C12 156.69(16) . . ?
C2 La1 C12 132.69(17) . . ?
C13 La1 C12 28.39(19) . . ?
C14 La1 C12 47.34(17) . . ?
C15 La1 C12 47.27(16) . . ?
H1 La1 C11 74.5(13) . . ?
C1 La1 C11 169.23(17) . . ?
C5 La1 C11 139.63(17) . . ?
C2 La1 C11 157.75(15) . . ?
C13 La1 C11 46.99(17) . . ?
C14 La1 C11 47.59(15) . . ?
C15 La1 C11 28.94(15) . . ?
C12 La1 C11 27.93(18) . . ?
H1 La1 C6 72.2(13) . . ?
C1 La1 C6 30.72(14) . . ?
C5 La1 C6 54.50(14) . . ?
C2 La1 C6 54.66(14) . . ?
C13 La1 C6 158.59(17) . . ?
C14 La1 C6 163.50(16) . . ?
C15 La1 C6 153.17(16) . . ?
C12 La1 C6 148.79(16) . . ?
C11 La1 C6 146.28(15) . . ?
H1 La1 C4 142.4(13) . . ?
C1 La1 C4 49.47(14) . . ?
C5 La1 C4 29.14(14) . . ?
C2 La1 C4 47.68(14) . . ?
C13 La1 C4 102.98(18) . . ?
C14 La1 C4 84.64(15) . . ?
C15 La1 C4 98.84(15) . . ?
C12 La1 C4 130.21(16) . . ?
C11 La1 C4 127.57(15) . . ?
C6 La1 C4 78.91(14) . . ?
H1 La1 C3 150.5(13) . . ?
C1 La1 C3 48.75(14) . . ?
C5 La1 C3 47.56(15) . . ?
C2 La1 C3 28.57(13) . . ?
C13 La1 C3 93.42(17) . . ?
C14 La1 C3 87.50(15) . . ?
C15 La1 C3 111.71(15) . . ?
C12 La1 C3 121.20(17) . . ?
C11 La1 C3 134.98(14) . . ?
C6 La1 C3 78.46(14) . . ?
C4 La1 C3 27.44(14) . . ?
Cnt3 La2 H1 101.2 . . ?
Cnt3 La2 C6 107.0 . . ?
Cnt4 La2 H1 100.8 . . ?
Cnt4 La2 C6 113.3 . . ?
Cnt3 La2 Cnt4 136.7 . . ?
H1 La2 C6 79.8(14) . . ?
H1 La2 C33 114.0(14) . . ?
C6 La2 C33 134.78(18) . . ?
H1 La2 C32 84.9(14) . . ?
C6 La2 C32 129.76(17) . . ?
C33 La2 C32 29.16(19) . . ?
H1 La2 C21 81.1(14) . . ?
C6 La2 C21 88.39(16) . . ?
C33 La2 C21 134.85(16) . . ?
C32 La2 C21 135.92(16) . . ?
H1 La2 C34 124.6(14) . . ?
C6 La2 C34 106.91(18) . . ?
C33 La2 C34 29.00(19) . . ?
C32 La2 C34 47.84(18) . . ?
C21 La2 C34 151.51(16) . . ?
H1 La2 C22 80.1(14) . . ?
C6 La2 C22 116.41(16) . . ?
C33 La2 C22 108.51(17) . . ?
C32 La2 C22 107.40(16) . . ?
C21 La2 C22 29.00(15) . . ?
C34 La2 C22 133.76(18) . . ?
H1 La2 C25 108.6(14) . . ?
C6 La2 C25 84.55(16) . . ?
C33 La2 C25 125.24(16) . . ?
C32 La2 C25 145.44(17) . . ?
C21 La2 C25 29.04(15) . . ?
C34 La2 C25 126.65(16) . . ?
C22 La2 C25 47.68(15) . . ?
H1 La2 C24 126.2(14) . . ?
C6 La2 C24 109.45(17) . . ?
C33 La2 C24 96.53(16) . . ?
C32 La2 C24 118.08(18) . . ?
C21 La2 C24 47.78(15) . . ?
C34 La2 C24 103.82(16) . . ?
C22 La2 C24 47.64(16) . . ?
C25 La2 C24 28.87(15) . . ?
H1 La2 C23 106.8(14) . . ?
C6 La2 C23 131.53(16) . . ?
C33 La2 C23 87.49(16) . . ?
C32 La2 C23 98.69(17) . . ?
C21 La2 C23 47.63(15) . . ?
C34 La2 C23 107.36(17) . . ?
C22 La2 C23 28.93(17) . . ?
C25 La2 C23 47.36(15) . . ?
C24 La2 C23 28.63(17) . . ?
H1 La2 C31 77.8(14) . . ?
C6 La2 C31 100.96(16) . . ?
C33 La2 C31 47.19(15) . . ?
C32 La2 C31 28.81(16) . . ?
C21 La2 C31 154.84(16) . . ?
C34 La2 C31 46.83(16) . . ?
C22 La2 C31 131.81(16) . . ?
C25 La2 C31 172.38(15) . . ?
C24 La2 C31 143.67(16) . . ?
C23 La2 C31 127.50(15) . . ?
H1 La2 C35 100.5(14) . . ?
C6 La2 C35 89.04(15) . . ?
C33 La2 C35 47.14(16) . . ?
C32 La2 C35 47.32(16) . . ?
C21 La2 C35 176.69(16) . . ?
C34 La2 C35 28.36(16) . . ?
C22 La2 C35 153.97(15) . . ?
C25 La2 C35 148.44(16) . . ?
C24 La2 C35 131.50(16) . . ?
C23 La2 C35 133.86(15) . . ?
C31 La2 C35 28.13(16) . . ?
C2 C1 C5 106.6(4) . . ?
C2 C1 C6 125.4(4) . . ?
C5 C1 C6 122.2(4) . . ?
C2 C1 La1 80.9(3) . . ?
C5 C1 La1 77.7(3) . . ?
C6 C1 La1 86.6(3) . . ?
C3 C2 C1 108.2(4) . . ?
C3 C2 C7 123.8(4) . . ?
C1 C2 C7 127.8(4) . . ?
C3 C2 La1 84.8(3) . . ?
C1 C2 La1 68.0(3) . . ?
C7 C2 La1 117.9(3) . . ?
C4 C3 C2 108.8(4) . . ?
C4 C3 C8 127.0(5) . . ?
C2 C3 C8 123.6(5) . . ?
C4 C3 La1 74.8(3) . . ?
C2 C3 La1 66.6(3) . . ?
C8 C3 La1 131.3(4) . . ?
C3 C4 C5 107.8(4) . . ?
C3 C4 C9 127.5(5) . . ?
C5 C4 C9 124.0(5) . . ?
C3 C4 La1 77.8(3) . . ?
C5 C4 La1 64.9(3) . . ?
C9 C4 La1 129.5(4) . . ?
C4 C5 C1 108.5(4) . . ?
C4 C5 C10 125.5(5) . . ?
C1 C5 C10 125.2(4) . . ?
C4 C5 La1 85.9(3) . . ?
C1 C5 La1 70.6(3) . . ?
C10 C5 La1 102.4(3) . . ?
C1 C6 La2 151.4(4) . . ?
C1 C6 La1 62.6(3) . . ?
La2 C6 La1 89.00(15) . . ?
C12 C11 C15 108.7(5) . . ?
C12 C11 C16 127.0(6) . . ?
C15 C11 C16 124.1(6) . . ?
C12 C11 La1 75.8(3) . . ?
C15 C11 La1 73.8(3) . . ?
C16 C11 La1 120.6(4) . . ?
C11 C12 C13 109.1(5) . . ?
C11 C12 C17 124.5(6) . . ?
C13 C12 C17 126.0(7) . . ?
C11 C12 La1 76.2(3) . . ?
C13 C12 La1 73.1(3) . . ?
C17 C12 La1 122.8(4) . . ?
C12 C13 C14 108.4(5) . . ?
C12 C13 C18 126.5(7) . . ?
C14 C13 C18 125.0(7) . . ?
C12 C13 La1 78.5(3) . . ?
C14 C13 La1 76.0(3) . . ?
C18 C13 La1 112.5(4) . . ?
C13 C14 C15 107.0(5) . . ?
C13 C14 C19 127.0(7) . . ?
C15 C14 C19 125.7(7) . . ?
C13 C14 La1 74.7(3) . . ?
C15 C14 La1 75.6(3) . . ?
C19 C14 La1 120.4(4) . . ?
C11 C15 C14 106.7(5) . . ?
C11 C15 C20 126.2(6) . . ?
C14 C15 C20 127.0(6) . . ?
C11 C15 La1 77.3(3) . . ?
C14 C15 La1 74.9(3) . . ?
C20 C15 La1 117.1(4) . . ?
C22 C21 C25 107.8(5) . . ?
C22 C21 C26 126.9(5) . . ?
C25 C21 C26 125.4(5) . . ?
C22 C21 La2 75.7(3) . . ?
C25 C21 La2 76.0(3) . . ?
C26 C21 La2 114.3(4) . . ?
C21 C22 C23 108.0(5) . . ?
C21 C22 C27 126.8(6) . . ?
C23 C22 C27 125.0(5) . . ?
C21 C22 La2 75.3(3) . . ?
C23 C22 La2 76.8(3) . . ?
C27 C22 La2 118.0(4) . . ?
C24 C23 C22 108.2(5) . . ?
C24 C23 C28 125.2(6) . . ?
C22 C23 C28 125.7(6) . . ?
C24 C23 La2 75.6(3) . . ?
C22 C23 La2 74.2(3) . . ?
C28 C23 La2 124.6(4) . . ?
C23 C24 C25 107.6(5) . . ?
C23 C24 C29 126.3(6) . . ?
C25 C24 C29 125.9(6) . . ?
C23 C24 La2 75.8(3) . . ?
C25 C24 La2 74.6(3) . . ?
C29 C24 La2 119.6(4) . . ?
C21 C25 C24 108.4(5) . . ?
C21 C25 C30 127.1(5) . . ?
C24 C25 C30 124.2(5) . . ?
C21 C25 La2 75.0(3) . . ?
C24 C25 La2 76.5(3) . . ?
C30 C25 La2 120.7(4) . . ?
C35 C31 C32 108.6(5) . . ?
C35 C31 C36 127.9(6) . . ?
C32 C31 C36 123.1(6) . . ?
C35 C31 La2 76.1(3) . . ?
C32 C31 La2 73.4(3) . . ?
C36 C31 La2 122.7(4) . . ?
C33 C32 C31 106.9(5) . . ?
C33 C32 C37 127.6(7) . . ?
C31 C32 C37 125.4(7) . . ?
C33 C32 La2 75.2(3) . . ?
C31 C32 La2 77.8(3) . . ?
C37 C32 La2 115.6(4) . . ?
C34 C33 C32 108.0(5) . . ?
C34 C33 C38 124.7(7) . . ?
C32 C33 C38 126.5(7) . . ?
C34 C33 La2 76.1(3) . . ?
C32 C33 La2 75.6(3) . . ?
C38 C33 La2 122.6(4) . . ?
C35 C34 C33 108.1(5) . . ?
C35 C34 C39 124.8(7) . . ?
C33 C34 C39 126.7(6) . . ?
C35 C34 La2 77.8(3) . . ?
C33 C34 La2 74.9(3) . . ?
C39 C34 La2 119.1(4) . . ?
C31 C35 C34 108.3(5) . . ?
C31 C35 C40 125.5(6) . . ?
C34 C35 C40 125.6(6) . . ?
C31 C35 La2 75.8(3) . . ?
C34 C35 La2 73.9(3) . . ?
C40 C35 La2 123.3(4) . . ?
Cnt5 La3 H2 132.4 . . ?
Cnt6 La3 H2 95.8 . . ?
Cnt5 La3 Cnt6 129.8 . . ?
H2 La3 C41 105.2(13) . . ?
H2 La3 C45 115.2(13) . . ?
C41 La3 C45 32.06(16) . . ?
H2 La3 C42 126.1(13) . . ?
C41 La3 C42 30.57(15) . . ?
C45 La3 C42 50.07(17) . . ?
H2 La3 C52 95.9(13) . . ?
C41 La3 C52 152.74(16) . . ?
C45 La3 C52 145.57(17) . . ?
C42 La3 C52 122.18(16) . . ?
H2 La3 C53 119.7(13) . . ?
C41 La3 C53 135.03(16) . . ?
C45 La3 C53 116.89(17) . . ?
C42 La3 C53 110.03(16) . . ?
C52 La3 C53 28.82(16) . . ?
H2 La3 C55 80.8(13) . . ?
C41 La3 C55 151.82(16) . . ?
C45 La3 C55 120.29(17) . . ?
C42 La3 C55 153.00(15) . . ?
C52 La3 C55 47.88(16) . . ?
C53 La3 C55 47.59(16) . . ?
H2 La3 C54 109.7(13) . . ?
C41 La3 C54 134.74(16) . . ?
C45 La3 C54 104.95(17) . . ?
C42 La3 C54 124.13(16) . . ?
C52 La3 C54 47.41(16) . . ?
C53 La3 C54 28.57(17) . . ?
C55 La3 C54 28.89(16) . . ?
H2 La3 C51 71.8(13) . . ?
C41 La3 C51 177.02(15) . . ?
C45 La3 C51 149.53(17) . . ?
C42 La3 C51 151.13(17) . . ?
C52 La3 C51 29.21(17) . . ?
C53 La3 C51 47.90(16) . . ?
C55 La3 C51 29.31(16) . . ?
C54 La3 C51 47.87(16) . . ?
H2 La3 C46 75.2(13) . . ?
C41 La3 C46 30.51(14) . . ?
C45 La3 C46 54.62(16) . . ?
C42 La3 C46 54.08(15) . . ?
C52 La3 C46 155.72(16) . . ?
C53 La3 C46 164.11(15) . . ?
C55 La3 C46 147.18(15) . . ?
C54 La3 C46 156.84(17) . . ?
C51 La3 C46 146.50(15) . . ?
H2 La3 C44 143.7(13) . . ?
C41 La3 C44 49.66(15) . . ?
C45 La3 C44 29.08(16) . . ?
C42 La3 C44 47.64(16) . . ?
C52 La3 C44 117.36(16) . . ?
C53 La3 C44 89.62(16) . . ?
C55 La3 C44 110.08(16) . . ?
C54 La3 C44 85.58(16) . . ?
C51 La3 C44 133.15(15) . . ?
C46 La3 C44 78.89(15) . . ?
H2 La3 C43 153.1(13) . . ?
C41 La3 C43 48.43(14) . . ?
C45 La3 C43 47.30(16) . . ?
C42 La3 C43 28.43(14) . . ?
C52 La3 C43 107.81(16) . . ?
C53 La3 C43 86.78(15) . . ?
C55 La3 C43 124.68(15) . . ?
C54 La3 C43 95.97(16) . . ?
C51 La3 C43 134.41(15) . . ?
C46 La3 C43 77.95(14) . . ?
C44 La3 C43 27.44(16) . . ?
Cnt7 La4 H2 104.1 . . ?
Cnt7 La4 C46 112.8 . . ?
Cnt8 La4 H2 102.2 . . ?
Cnt8 La4 C46 107.2 . . ?
Cnt7 La4 Cnt8 135.1 . . ?
H2 La4 C46 79.6(13) . . ?
H2 La4 C71 82.7(13) . . ?
C46 La4 C71 88.15(16) . . ?
H2 La4 C64 127.0(13) . . ?
C46 La4 C64 105.5(3) . . ?
C71 La4 C64 148.7(2) . . ?
H2 La4 C63 116.3(13) . . ?
C46 La4 C63 133.4(2) . . ?
C71 La4 C63 134.9(2) . . ?
C64 La4 C63 29.0(3) . . ?
H2 La4 C62 87.2(13) . . ?
C46 La4 C62 129.3(2) . . ?
C71 La4 C62 138.6(2) . . ?
C64 La4 C62 48.1(3) . . ?
C63 La4 C62 29.2(3) . . ?
H2 La4 C62B 101.0(13) . . ?
C46 La4 C62B 137.5(3) . . ?
C71 La4 C62B 134.3(3) . . ?
C64 La4 C62B 40.8(3) . . ?
C63 La4 C62B 15.6(3) . . ?
C62 La4 C62B 15.0(3) . . ?
H2 La4 C72 110.3(13) . . ?
C46 La4 C72 84.99(17) . . ?
C71 La4 C72 28.93(17) . . ?
C64 La4 C72 122.7(2) . . ?
C63 La4 C72 122.8(2) . . ?
C62 La4 C72 144.7(2) . . ?
C62B La4 C72 131.7(3) . . ?
H2 La4 C75 80.8(14) . . ?
C46 La4 C75 115.58(17) . . ?
C71 La4 C75 28.60(16) . . ?
C64 La4 C75 134.4(3) . . ?
C63 La4 C75 110.2(2) . . ?
C62 La4 C75 110.2(2) . . ?
C62B La4 C75 106.3(3) . . ?
C72 La4 C75 47.31(17) . . ?
H2 La4 C63B 127.1(13) . . ?
C46 La4 C63B 123.7(4) . . ?
C71 La4 C63B 137.0(3) . . ?
C64 La4 C63B 18.3(3) . . ?
C63 La4 C63B 13.2(3) . . ?
C62 La4 C63B 40.3(4) . . ?
C62B La4 C63B 28.3(4) . . ?
C72 La4 C63B 117.8(3) . . ?
C75 La4 C63B 116.9(3) . . ?
H2 La4 C73 127.2(14) . . ?
C46 La4 C73 110.49(19) . . ?
C71 La4 C73 47.75(16) . . ?
C64 La4 C73 100.9(3) . . ?
C63 La4 C73 94.2(2) . . ?
C62 La4 C73 116.3(3) . . ?
C62B La4 C73 102.7(3) . . ?
C72 La4 C73 29.11(18) . . ?
C75 La4 C73 47.36(17) . . ?
C63B La4 C73 91.2(3) . . ?
H2 La4 C64B 121.2(14) . . ?
C46 La4 C64B 96.2(4) . . ?
C71 La4 C64B 156.1(4) . . ?
C64 La4 C64B 10.5(3) . . ?
C63 La4 C64B 37.4(4) . . ?
C62 La4 C64B 50.8(4) . . ?
C62B La4 C64B 46.7(4) . . ?
C72 La4 C64B 127.9(4) . . ?
C75 La4 C64B 144.9(4) . . ?
C63B La4 C64B 28.3(4) . . ?
C73 La4 C64B 109.3(4) . . ?
H2 La4 C65 102.3(14) . . ?
C46 La4 C65 87.3(2) . . ?
C71 La4 C65 172.5(2) . . ?
C64 La4 C65 28.9(3) . . ?
C63 La4 C65 47.7(3) . . ?
C62 La4 C65 48.0(3) . . ?
C62B La4 C65 50.7(3) . . ?
C72 La4 C65 144.4(3) . . ?
C75 La4 C65 157.0(2) . . ?
C63B La4 C65 43.3(3) . . ?
C73 La4 C65 129.0(2) . . ?
C64B La4 C65 19.7(4) . . ?
H2 La4 C61 79.8(13) . . ?
C46 La4 C61 100.1(2) . . ?
C71 La4 C61 158.9(2) . . ?
C64 La4 C61 47.2(3) . . ?
C63 La4 C61 47.5(3) . . ?
C62 La4 C61 29.2(2) . . ?
C62B La4 C61 40.2(3) . . ?
C72 La4 C61 169.5(2) . . ?
C75 La4 C61 135.1(2) . . ?
C63B La4 C61 51.8(3) . . ?
C73 La4 C61 141.7(2) . . ?
C64B La4 C61 42.9(4) . . ?
C65 La4 C61 28.5(2) . . ?
H2 La4 C74 106.8(13) . . ?
C46 La4 C74 131.88(17) . . ?
C71 La4 C74 47.47(15) . . ?
C64 La4 C74 107.0(3) . . ?
C63 La4 C74 87.5(2) . . ?
C62 La4 C74 98.9(2) . . ?
C62B La4 C74 89.1(3) . . ?
C72 La4 C74 47.52(17) . . ?
C75 La4 C74 28.72(16) . . ?
C63B La4 C74 91.0(3) . . ?
C73 La4 C74 28.71(19) . . ?
C64B La4 C74 117.4(4) . . ?
C65 La4 C74 134.3(2) . . ?
C61 La4 C74 128.0(2) . . ?
H2 La4 C61B 80.4(14) . . ?
C46 La4 C61B 113.4(4) . . ?
C71 La4 C61B 149.5(4) . . ?
C64 La4 C61B 48.4(4) . . ?
C63 La4 C61B 39.7(4) . . ?
C62 La4 C61B 16.1(3) . . ?
C62B La4 C61B 29.0(4) . . ?
C72 La4 C61B 160.6(4) . . ?
C75 La4 C61B 122.7(4) . . ?
C63B La4 C61B 47.4(4) . . ?
C73 La4 C61B 131.7(4) . . ?
C64B La4 C61B 47.3(4) . . ?
C65 La4 C61B 37.9(4) . . ?
C61 La4 C61B 13.6(3) . . ?
C74 La4 C61B 114.7(4) . . ?
H2 La4 C65B 92.6(14) . . ?
C46 La4 C65B 91.0(3) . . ?
C71 La4 C65B 175.3(4) . . ?
C64 La4 C65B 35.9(4) . . ?
C63 La4 C65B 47.6(3) . . ?
C62 La4 C65B 40.6(4) . . ?
C62B La4 C65B 46.6(4) . . ?
C72 La4 C65B 155.5(4) . . ?
C75 La4 C65B 150.6(4) . . ?
C63B La4 C65B 46.7(4) . . ?
C73 La4 C65B 136.7(3) . . ?
C64B La4 C65B 28.7(4) . . ?
C65 La4 C65B 11.2(3) . . ?
C61 La4 C65B 17.4(3) . . ?
C74 La4 C65B 134.9(3) . . ?
C61B La4 C65B 28.2(5) . . ?
C42 C41 C45 106.3(4) . . ?
C42 C41 C46 126.0(5) . . ?
C45 C41 C46 122.1(5) . . ?
C42 C41 La3 82.4(3) . . ?
C45 C41 La3 76.2(3) . . ?
C46 C41 La3 87.1(3) . . ?
C41 C42 C43 108.2(5) . . ?
C41 C42 C47 127.4(5) . . ?
C43 C42 C47 124.0(5) . . ?
C41 C42 La3 67.0(3) . . ?
C43 C42 La3 83.8(3) . . ?
C47 C42 La3 121.2(3) . . ?
C44 C43 C42 109.0(5) . . ?
C44 C43 C48 126.4(5) . . ?
C42 C43 C48 123.6(5) . . ?
C44 C43 La3 73.8(3) . . ?
C42 C43 La3 67.7(3) . . ?
C48 C43 La3 133.0(4) . . ?
C43 C44 C45 107.4(5) . . ?
C43 C44 C49 125.9(5) . . ?
C45 C44 C49 125.9(5) . . ?
C43 C44 La3 78.7(3) . . ?
C45 C44 La3 64.3(3) . . ?
C49 C44 La3 129.5(4) . . ?
C44 C45 C41 109.0(5) . . ?
C44 C45 C50 125.8(5) . . ?
C41 C45 C50 124.4(5) . . ?
C44 C45 La3 86.6(3) . . ?
C41 C45 La3 71.8(3) . . ?
C50 C45 La3 100.5(4) . . ?
C41 C46 La4 151.3(4) . . ?
C41 C46 La3 62.4(3) . . ?
La4 C46 La3 88.96(16) . . ?
C52 C51 C55 106.2(5) . . ?
C52 C51 C56 127.7(6) . . ?
C55 C51 C56 125.8(6) . . ?
C52 C51 La3 74.2(3) . . ?
C55 C51 La3 74.7(3) . . ?
C56 C51 La3 121.1(4) . . ?
C53 C52 C51 108.7(5) . . ?
C53 C52 C57 124.1(6) . . ?
C51 C52 C57 127.2(6) . . ?
C53 C52 La3 75.7(3) . . ?
C51 C52 La3 76.6(3) . . ?
C57 C52 La3 114.4(4) . . ?
C54 C53 C52 108.7(5) . . ?
C54 C53 C58 125.5(6) . . ?
C52 C53 C58 125.7(6) . . ?
C54 C53 La3 76.5(3) . . ?
C52 C53 La3 75.5(3) . . ?
C58 C53 La3 117.7(4) . . ?
C53 C54 C55 108.3(5) . . ?
C53 C54 C59 127.3(6) . . ?
C55 C54 C59 124.1(6) . . ?
C53 C54 La3 74.9(3) . . ?
C55 C54 La3 75.2(3) . . ?
C59 C54 La3 120.1(4) . . ?
C54 C55 C51 108.1(5) . . ?
C54 C55 C60 125.4(6) . . ?
C51 C55 C60 126.4(6) . . ?
C54 C55 La3 75.9(3) . . ?
C51 C55 La3 76.0(3) . . ?
C60 C55 La3 117.4(4) . . ?
C65 C61 C62 108.9(7) . . ?
C65 C61 C66 130.3(10) . . ?
C62 C61 C66 120.3(9) . . ?
C65 C61 La4 75.4(5) . . ?
C62 C61 La4 73.9(5) . . ?
C66 C61 La4 122.6(6) . . ?
C63 C62 C61 106.5(7) . . ?
C63 C62 C67 125.2(10) . . ?
C61 C62 C67 128.1(10) . . ?
C63 C62 La4 75.2(5) . . ?
C61 C62 La4 77.0(5) . . ?
C67 C62 La4 117.3(7) . . ?
C64 C63 C62 108.3(8) . . ?
C64 C63 C68 123.1(11) . . ?
C62 C63 C68 127.9(11) . . ?
C64 C63 La4 75.3(5) . . ?
C62 C63 La4 75.6(5) . . ?
C68 C63 La4 122.6(7) . . ?
C63 C64 C65 108.7(9) . . ?
C63 C64 C69 129.7(11) . . ?
C65 C64 C69 121.3(11) . . ?
C63 C64 La4 75.7(5) . . ?
C65 C64 La4 77.2(5) . . ?
C69 C64 La4 118.6(7) . . ?
C61 C65 C64 107.5(8) . . ?
C61 C65 C70 123.0(9) . . ?
C64 C65 C70 128.8(10) . . ?
C61 C65 La4 76.1(5) . . ?
C64 C65 La4 73.9(5) . . ?
C70 C65 La4 123.9(6) . . ?
C65B C61B C62B 105.9(13) . . ?
C65B C61B C66B 128.3(19) . . ?
C62B C61B C66B 124.9(18) . . ?
C65B C61B La4 77.1(9) . . ?
C62B C61B La4 73.3(8) . . ?
C66B C61B La4 123.4(13) . . ?
C63B C62B C61B 109.4(12) . . ?
C63B C62B C67B 124.1(16) . . ?
C61B C62B C67B 125.5(17) . . ?
C63B C62B La4 76.4(7) . . ?
C61B C62B La4 77.6(8) . . ?
C67B C62B La4 121.4(11) . . ?
C62B C63B C64B 108.4(12) . . ?
C62B C63B C68B 128.8(16) . . ?
C64B C63B C68B 122.4(17) . . ?
C62B C63B La4 75.3(8) . . ?
C64B C63B La4 76.2(9) . . ?
C68B C63B La4 120.2(11) . . ?
C63B C64B C65B 108.0(14) . . ?
C63B C64B C69B 125.7(18) . . ?
C65B C64B C69B 126.1(19) . . ?
C63B C64B La4 75.5(9) . . ?
C65B C64B La4 78.2(9) . . ?
C69B C64B La4 116.5(13) . . ?
C61B C65B C64B 108.1(14) . . ?
C61B C65B C70B 126.9(18) . . ?
C64B C65B C70B 124.5(18) . . ?
C61B C65B La4 74.7(9) . . ?
C64B C65B La4 73.2(9) . . ?
C70B C65B La4 124.3(12) . . ?
C75 C71 C72 108.4(5) . . ?
C75 C71 C76 125.4(6) . . ?
C72 C71 C76 126.1(6) . . ?
C75 C71 La4 76.8(3) . . ?
C72 C71 La4 76.5(3) . . ?
C76 C71 La4 115.2(4) . . ?
C71 C72 C73 107.6(5) . . ?
C71 C72 C77 127.2(6) . . ?
C73 C72 C77 124.9(6) . . ?
C71 C72 La4 74.5(3) . . ?
C73 C72 La4 75.9(3) . . ?
C77 C72 La4 120.3(4) . . ?
C74 C73 C72 107.8(5) . . ?
C74 C73 C78 126.9(7) . . ?
C72 C73 C78 124.7(7) . . ?
C74 C73 La4 76.7(3) . . ?
C72 C73 La4 75.0(3) . . ?
C78 C73 La4 121.1(4) . . ?
C75 C74 C73 107.2(5) . . ?
C75 C74 C79 125.3(7) . . ?
C73 C74 C79 126.9(7) . . ?
C75 C74 La4 74.1(3) . . ?
C73 C74 La4 74.6(3) . . ?
C79 C74 La4 123.7(4) . . ?
C71 C75 C74 109.0(5) . . ?
C71 C75 C80 127.4(6) . . ?
C74 C75 C80 123.4(6) . . ?
C71 C75 La4 74.6(3) . . ?
C74 C75 La4 77.2(3) . . ?
C80 C75 La4 118.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 H1 2.43(5) . ?
La1 C1 2.569(5) . ?
La1 C5 2.661(5) . ?
La1 C2 2.737(5) . ?
La1 C13 2.779(5) . ?
La1 C14 2.796(5) . ?
La1 C15 2.806(5) . ?
La1 C12 2.846(6) . ?
La1 C11 2.851(5) . ?
La1 C6 2.887(5) . ?
La1 C4 2.930(5) . ?
La1 C3 2.969(5) . ?
La1 Cnt1 2.499 . ?
La1 Cnt2 2.551 . ?
La2 H1 2.15(5) . ?
La2 C6 2.723(5) . ?
La2 C33 2.797(5) . ?
La2 C32 2.802(5) . ?
La2 C21 2.810(5) . ?
La2 C34 2.813(5) . ?
La2 C22 2.816(5) . ?
La2 C25 2.822(5) . ?
La2 C24 2.847(5) . ?
La2 C23 2.849(5) . ?
La2 C31 2.859(5) . ?
La2 C35 2.862(5) . ?
La2 Cnt3 2.561 . ?
La2 Cnt4 2.563 . ?
C1 C2 1.432(7) . ?
C1 C5 1.434(7) . ?
C1 C6 1.477(6) . ?
C2 C3 1.425(7) . ?
C2 C7 1.505(7) . ?
C3 C4 1.400(7) . ?
C3 C8 1.505(7) . ?
C4 C5 1.430(7) . ?
C4 C9 1.497(7) . ?
C5 C10 1.479(7) . ?
C11 C12 1.375(9) . ?
C11 C15 1.414(8) . ?
C11 C16 1.513(8) . ?
C12 C13 1.381(9) . ?
C12 C17 1.522(9) . ?
C13 C14 1.411(9) . ?
C13 C18 1.524(9) . ?
C14 C15 1.426(8) . ?
C14 C19 1.505(8) . ?
C15 C20 1.504(8) . ?
C21 C22 1.409(7) . ?
C21 C25 1.412(7) . ?
C21 C26 1.508(7) . ?
C22 C23 1.416(8) . ?
C22 C27 1.508(8) . ?
C23 C24 1.408(8) . ?
C23 C28 1.518(8) . ?
C24 C25 1.414(8) . ?
C24 C29 1.506(8) . ?
C25 C30 1.512(7) . ?
C31 C35 1.390(8) . ?
C31 C32 1.409(8) . ?
C31 C36 1.522(8) . ?
C32 C33 1.409(9) . ?
C32 C37 1.510(9) . ?
C33 C34 1.405(9) . ?
C33 C38 1.519(8) . ?
C34 C35 1.391(8) . ?
C34 C39 1.528(9) . ?
C35 C40 1.507(8) . ?
La3 H2 2.37(5) . ?
La3 C41 2.574(5) . ?
La3 C45 2.631(5) . ?
La3 C42 2.771(5) . ?
La3 C52 2.804(5) . ?
La3 C53 2.807(5) . ?
La3 C55 2.818(5) . ?
La3 C54 2.828(5) . ?
La3 C51 2.835(5) . ?
La3 C46 2.900(5) . ?
La3 C44 2.915(5) . ?
La3 C43 2.977(5) . ?
La3 Cnt5 2.501 . ?
La3 Cnt6 2.550 . ?
La4 H2 2.32(5) . ?
La4 C46 2.724(5) . ?
La4 C71 2.796(5) . ?
La4 C64 2.800(9) . ?
La4 C63 2.806(9) . ?
La4 C62 2.812(8) . ?
La4 C62B 2.817(12) . ?
La4 C72 2.821(5) . ?
La4 C75 2.822(5) . ?
La4 C63B 2.830(14) . ?
La4 C73 2.834(6) . ?
La4 C64B 2.838(16) . ?
La4 C65 2.842(9) . ?
La4 C61 2.851(8) . ?
La4 C74 2.861(5) . ?
La4 C61B 2.872(15) . ?
La4 C65B 2.902(15) . ?
La4 Cnt7 2.572 . ?
La4 Cnt8 2.561 . ?
C41 C42 1.422(7) . ?
C41 C45 1.438(7) . ?
C41 C46 1.474(7) . ?
C42 C43 1.426(7) . ?
C42 C47 1.504(8) . ?
C43 C44 1.399(8) . ?
C43 C48 1.510(7) . ?
C44 C45 1.419(7) . ?
C44 C49 1.503(7) . ?
C45 C50 1.482(8) . ?
C51 C52 1.422(8) . ?
C51 C55 1.430(8) . ?
C51 C56 1.489(8) . ?
C52 C53 1.396(8) . ?
C52 C57 1.509(8) . ?
C53 C54 1.390(8) . ?
C53 C58 1.524(8) . ?
C54 C55 1.408(8) . ?
C54 C59 1.521(8) . ?
C55 C60 1.490(8) . ?
C61 C65 1.400(12) . ?
C61 C62 1.426(12) . ?
C61 C66 1.530(13) . ?
C62 C63 1.416(13) . ?
C62 C67 1.496(15) . ?
C63 C64 1.404(14) . ?
C63 C68 1.505(14) . ?
C64 C65 1.407(13) . ?
C64 C69 1.514(14) . ?
C65 C70 1.510(13) . ?
C61B C65B 1.41(2) . ?
C61B C62B 1.43(2) . ?
C61B C66B 1.48(3) . ?
C62B C63B 1.379(19) . ?
C62B C67B 1.53(3) . ?
C63B C64B 1.39(2) . ?
C63B C68B 1.50(2) . ?
C64B C65B 1.42(2) . ?
C64B C69B 1.52(3) . ?
C65B C70B 1.54(3) . ?
C71 C75 1.388(8) . ?
C71 C72 1.403(8) . ?
C71 C76 1.523(8) . ?
C72 C73 1.421(9) . ?
C72 C77 1.509(9) . ?
C73 C74 1.412(9) . ?
C73 C78 1.512(9) . ?
C74 C75 1.410(8) . ?
C74 C79 1.507(8) . ?
C75 C80 1.515(8) . ?
