#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179733 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/29/7002912.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_7002912
loop_
_publ_author_name
'Janini, Thomas E.'
'Rakosi, III, Robert'
'Durr, Christopher B.'
'Bertke, Jeffrey A.'
'Bunge, Scott D.'
_publ_section_title
;
 1,1,3,3-Tetramethylguanidine solvated lanthanide aryloxides:
 pre-catalysts for intramolecular hydroalkoxylation
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10601
_journal_page_last               10608
_journal_paper_doi               10.1039/b917377c
_journal_year                    2009
_chemical_formula_sum            'C40 H73 La N6 O3'
_chemical_formula_weight         824.95
_chemical_name_common            '(La(OEt)(DBP)2(H-TMG)2) (2)'
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.912(3)
_cell_angle_beta                 99.102(3)
_cell_angle_gamma                92.317(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8947(19)
_cell_length_b                   10.9333(19)
_cell_length_c                   19.216(3)
_cell_measurement_reflns_used    6225
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.19
_cell_volume                     2213.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17587
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.8243
_exptl_absorpt_correction_T_min  0.7525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.109
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                7246
_reflns_number_total             7756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917377c.txt
_cod_data_source_block           bob033
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002912
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 0.517212(19) 0.467526(19) 0.278274(11) 0.02254(12) Uani 1 1 d . . .
N1 N 0.4090(4) 0.6570(3) 0.3419(2) 0.0330(9) Uani 1 1 d . . .
H1 H 0.4709 0.7031 0.3714 0.040 Uiso 1 1 calc R . .
N2 N 0.3184(4) 0.8464(4) 0.3760(2) 0.0370(9) Uani 1 1 d . . .
N3 N 0.1968(4) 0.6580(4) 0.3401(2) 0.0354(9) Uani 1 1 d . . .
N4 N 0.6086(4) 0.3252(4) 0.1755(2) 0.0335(9) Uani 1 1 d . . .
H4 H 0.5422 0.2884 0.1455 0.040 Uiso 1 1 calc R . .
N5 N 0.6885(4) 0.2113(4) 0.0772(2) 0.0353(9) Uani 1 1 d . . .
N6 N 0.8204(4) 0.3023(4) 0.1832(2) 0.0347(9) Uani 1 1 d . . .
O1 O 0.6753(3) 0.6248(3) 0.31355(15) 0.0241(6) Uani 1 1 d . . .
O2 O 0.3448(3) 0.3720(3) 0.19565(15) 0.0241(6) Uani 1 1 d . . .
O3 O 0.5465(3) 0.3546(3) 0.35770(18) 0.0374(8) Uani 1 1 d . . .
C1 C 0.8947(5) 0.9566(5) 0.3887(3) 0.0387(12) Uani 1 1 d . . .
H1A H 0.9407 1.0349 0.4066 0.046 Uiso 1 1 calc R . .
C2 C 0.8390(5) 0.9248(4) 0.3171(3) 0.0330(10) Uani 1 1 d . . .
H2 H 0.8497 0.9809 0.2859 0.040 Uiso 1 1 calc R . .
C3 C 0.7673(4) 0.8120(4) 0.2897(2) 0.0257(9) Uani 1 1 d . . .
C4 C 0.7491(4) 0.7297(4) 0.3371(2) 0.0221(8) Uani 1 1 d . . .
C5 C 0.8136(4) 0.7598(4) 0.4102(2) 0.0264(9) Uani 1 1 d . . .
C6 C 0.8832(5) 0.8743(4) 0.4337(3) 0.0336(11) Uani 1 1 d . . .
H6 H 0.9240 0.8961 0.4823 0.040 Uiso 1 1 calc R . .
C7 C 0.7063(4) 0.7828(4) 0.2102(2) 0.0314(10) Uani 1 1 d . . .
C8 C 0.7474(7) 0.8793(5) 0.1679(3) 0.0515(15) Uani 1 1 d . . .
H8A H 0.7257 0.9624 0.1896 0.077 Uiso 1 1 calc R . .
H8B H 0.7050 0.8569 0.1178 0.077 Uiso 1 1 calc R . .
H8C H 0.8378 0.8800 0.1693 0.077 Uiso 1 1 calc R . .
C9 C 0.5632(5) 0.7869(5) 0.2044(3) 0.0392(11) Uani 1 1 d . . .
H9A H 0.5319 0.7267 0.2305 0.059 Uiso 1 1 calc R . .
H9B H 0.5240 0.7655 0.1537 0.059 Uiso 1 1 calc R . .
H9C H 0.5433 0.8710 0.2255 0.059 Uiso 1 1 calc R . .
C10 C 0.7405(5) 0.6556(5) 0.1717(2) 0.0373(11) Uani 1 1 d . . .
H10A H 0.8311 0.6563 0.1745 0.056 Uiso 1 1 calc R . .
H10B H 0.7003 0.6397 0.1212 0.056 Uiso 1 1 calc R . .
H10C H 0.7119 0.5898 0.1949 0.056 Uiso 1 1 calc R . .
C11 C 0.8074(4) 0.6713(4) 0.4637(2) 0.0271(9) Uani 1 1 d . . .
C12 C 0.6752(5) 0.6571(5) 0.4799(3) 0.0418(12) Uani 1 1 d . . .
H12A H 0.6193 0.6140 0.4363 0.063 Uiso 1 1 calc R . .
H12B H 0.6465 0.7398 0.4962 0.063 Uiso 1 1 calc R . .
H12C H 0.6750 0.6082 0.5178 0.063 Uiso 1 1 calc R . .
C13 C 0.8491(5) 0.5416(4) 0.4339(3) 0.0366(11) Uani 1 1 d . . .
H13A H 0.8476 0.4885 0.4696 0.055 Uiso 1 1 calc R . .
H13B H 0.9339 0.5504 0.4235 0.055 Uiso 1 1 calc R . .
H13C H 0.7923 0.5033 0.3896 0.055 Uiso 1 1 calc R . .
C14 C 0.8939(5) 0.7209(5) 0.5359(3) 0.0422(12) Uani 1 1 d . . .
H14A H 0.8695 0.8029 0.5575 0.063 Uiso 1 1 calc R . .
H14B H 0.9802 0.7286 0.5278 0.063 Uiso 1 1 calc R . .
H14C H 0.8870 0.6627 0.5684 0.063 Uiso 1 1 calc R . .
C15 C 0.1002(5) 0.1800(5) 0.0176(3) 0.0437(13) Uani 1 1 d . . .
H15 H 0.0465 0.1346 -0.0239 0.052 Uiso 1 1 calc R . .
C16 C 0.1376(5) 0.1242(4) 0.0750(3) 0.0369(11) Uani 1 1 d . . .
H16 H 0.1084 0.0400 0.0722 0.044 Uiso 1 1 calc R . .
C17 C 0.2165(4) 0.1854(4) 0.1372(3) 0.0289(10) Uani 1 1 d . . .
C18 C 0.2623(4) 0.3113(4) 0.1396(2) 0.0235(8) Uani 1 1 d . . .
C19 C 0.2199(4) 0.3708(4) 0.0809(2) 0.0251(9) Uani 1 1 d . . .
C20 C 0.1409(4) 0.3021(5) 0.0205(3) 0.0331(10) Uani 1 1 d . . .
H20 H 0.1146 0.3404 -0.0193 0.040 Uiso 1 1 calc R . .
C21 C 0.2534(5) 0.1172(4) 0.2002(3) 0.0367(11) Uani 1 1 d . . .
C22 C 0.2224(6) 0.1910(5) 0.2702(3) 0.0439(13) Uani 1 1 d . . .
H22A H 0.2718 0.2714 0.2834 0.066 Uiso 1 1 calc R . .
H22B H 0.2421 0.1435 0.3085 0.066 Uiso 1 1 calc R . .
H22C H 0.1335 0.2055 0.2638 0.066 Uiso 1 1 calc R . .
C23 C 0.3940(5) 0.0966(5) 0.2090(3) 0.0472(13) Uani 1 1 d . . .
H23A H 0.4142 0.0551 0.1628 0.071 Uiso 1 1 calc R . .
H23B H 0.4147 0.0443 0.2447 0.071 Uiso 1 1 calc R . .
H23C H 0.4422 0.1774 0.2251 0.071 Uiso 1 1 calc R . .
C24 C 0.1839(7) -0.0130(5) 0.1866(4) 0.0603(17) Uani 1 1 d . . .
H24A H 0.0939 -0.0052 0.1758 0.090 Uiso 1 1 calc R . .
H24B H 0.2030 -0.0494 0.2296 0.090 Uiso 1 1 calc R . .
H24C H 0.2106 -0.0672 0.1458 0.090 Uiso 1 1 calc R . .
C25 C 0.2622(4) 0.5072(4) 0.0818(2) 0.0263(9) Uani 1 1 d . . .
C26 C 0.1949(5) 0.5551(5) 0.0165(3) 0.0384(11) Uani 1 1 d . . .
H26A H 0.2271 0.6408 0.0183 0.058 Uiso 1 1 calc R . .
H26B H 0.1052 0.5535 0.0175 0.058 Uiso 1 1 calc R . .
H26C H 0.2097 0.5013 -0.0280 0.058 Uiso 1 1 calc R . .
C27 C 0.2348(5) 0.5963(4) 0.1481(2) 0.0334(10) Uani 1 1 d . . .
H27A H 0.2776 0.5719 0.1916 0.050 Uiso 1 1 calc R . .
H27B H 0.1447 0.5926 0.1481 0.050 Uiso 1 1 calc R . .
H27C H 0.2643 0.6817 0.1470 0.050 Uiso 1 1 calc R . .
C28 C 0.4017(4) 0.5147(4) 0.0768(3) 0.0345(10) Uani 1 1 d . . .
H28A H 0.4147 0.4627 0.0314 0.052 Uiso 1 1 calc R . .
H28B H 0.4490 0.4847 0.1172 0.052 Uiso 1 1 calc R . .
H28C H 0.4303 0.6016 0.0785 0.052 Uiso 1 1 calc R . .
C29 C 0.3119(4) 0.7186(4) 0.3526(2) 0.0286(9) Uani 1 1 d . . .
C30 C 0.1881(5) 0.5232(5) 0.3324(3) 0.0428(12) Uani 1 1 d . . .
H30A H 0.1952 0.4843 0.2830 0.064 Uiso 1 1 calc R . .
H30B H 0.1077 0.4957 0.3431 0.064 Uiso 1 1 calc R . .
H30C H 0.2557 0.4986 0.3659 0.064 Uiso 1 1 calc R . .
C31 C 0.0872(5) 0.7092(5) 0.3053(3) 0.0414(12) Uani 1 1 d . . .
H31A H 0.1089 0.7949 0.3008 0.062 Uiso 1 1 calc R . .
H31B H 0.0208 0.7093 0.3343 0.062 Uiso 1 1 calc R . .
H31C H 0.0583 0.6578 0.2574 0.062 Uiso 1 1 calc R . .
C32 C 0.2345(6) 0.9055(5) 0.4220(3) 0.0536(15) Uani 1 1 d . . .
H32A H 0.1788 0.8413 0.4326 0.080 Uiso 1 1 calc R . .
H32B H 0.1849 0.9624 0.3974 0.080 Uiso 1 1 calc R . .
H32C H 0.2833 0.9527 0.4670 0.080 Uiso 1 1 calc R . .
C33 C 0.4358(6) 0.9178(5) 0.3824(3) 0.0512(14) Uani 1 1 d . . .
H33A H 0.4903 0.9095 0.4268 0.077 Uiso 1 1 calc R . .
H33B H 0.4207 1.0059 0.3838 0.077 Uiso 1 1 calc R . .
H33C H 0.4758 0.8863 0.3410 0.077 Uiso 1 1 calc R . .
C34 C 0.7017(4) 0.2810(4) 0.1459(2) 0.0290(9) Uani 1 1 d . . .
C35 C 0.5677(5) 0.1976(5) 0.0311(3) 0.0469(13) Uani 1 1 d . . .
H35A H 0.5136 0.1354 0.0446 0.070 Uiso 1 1 calc R . .
H35B H 0.5780 0.1701 -0.0191 0.070 Uiso 1 1 calc R . .
H35C H 0.5300 0.2780 0.0367 0.070 Uiso 1 1 calc R . .
C36 C 0.7704(6) 0.1128(5) 0.0577(3) 0.0449(13) Uani 1 1 d . . .
H36A H 0.8309 0.1063 0.1001 0.067 Uiso 1 1 calc R . .
H36B H 0.8147 0.1328 0.0202 0.067 Uiso 1 1 calc R . .
H36C H 0.7207 0.0331 0.0397 0.067 Uiso 1 1 calc R . .
C37 C 0.8363(5) 0.3529(5) 0.2601(3) 0.0431(12) Uani 1 1 d . . .
H37A H 0.8271 0.4430 0.2681 0.065 Uiso 1 1 calc R . .
H37B H 0.9195 0.3374 0.2832 0.065 Uiso 1 1 calc R . .
H37C H 0.7731 0.3122 0.2809 0.065 Uiso 1 1 calc R . .
C38 C 0.9215(5) 0.3466(5) 0.1498(3) 0.0387(11) Uani 1 1 d . . .
H38A H 0.8993 0.3222 0.0973 0.058 Uiso 1 1 calc R . .
H38B H 0.9985 0.3093 0.1660 0.058 Uiso 1 1 calc R . .
H38C H 0.9341 0.4378 0.1636 0.058 Uiso 1 1 calc R . .
C39 C 0.5663(6) 0.2727(6) 0.4056(3) 0.0537(15) Uani 1 1 d . . .
H39A H 0.4875 0.2229 0.4037 0.064 Uiso 1 1 calc R . .
H39B H 0.5912 0.3216 0.4552 0.064 Uiso 1 1 calc R . .
C40 C 0.6642(7) 0.1872(7) 0.3883(5) 0.080(2) Uani 1 1 d . . .
H40A H 0.6398 0.1385 0.3393 0.121 Uiso 1 1 calc R . .
H40B H 0.6745 0.1305 0.4223 0.121 Uiso 1 1 calc R . .
H40C H 0.7431 0.2361 0.3918 0.121 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'
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
_geom_angle_publ_flag
O3 La1 O1 104.86(11) . . ?
O3 La1 O2 105.78(12) . . ?
O1 La1 O2 149.33(10) . . ?
O3 La1 N1 102.86(13) . . ?
O1 La1 N1 76.35(11) . . ?
O2 La1 N1 98.02(11) . . ?
O3 La1 N4 98.84(13) . . ?
O1 La1 N4 99.36(11) . . ?
O2 La1 N4 74.62(11) . . ?
N1 La1 N4 158.27(13) . . ?
C29 N1 La1 152.5(3) . . ?
C29 N1 H1 103.7 . . ?
La1 N1 H1 103.7 . . ?
C29 N2 C33 119.1(4) . . ?
C29 N2 C32 121.6(4) . . ?
C33 N2 C32 114.3(4) . . ?
C29 N3 C30 118.3(4) . . ?
C29 N3 C31 121.9(4) . . ?
C30 N3 C31 114.9(4) . . ?
C34 N4 La1 152.0(3) . . ?
C34 N4 H4 104.0 . . ?
La1 N4 H4 104.0 . . ?
C34 N5 C35 119.1(4) . . ?
C34 N5 C36 122.0(4) . . ?
C35 N5 C36 114.5(4) . . ?
C34 N6 C37 117.6(4) . . ?
C34 N6 C38 120.3(4) . . ?
C37 N6 C38 112.8(4) . . ?
C4 O1 La1 168.9(2) . . ?
C18 O2 La1 168.6(2) . . ?
C39 O3 La1 175.6(4) . . ?
C6 C1 C2 119.8(4) . . ?
C6 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 . . ?
C1 C2 C3 121.4(4) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 C7 119.0(4) . . ?
C4 C3 C7 121.9(4) . . ?
O1 C4 C3 120.4(4) . . ?
O1 C4 C5 120.5(4) . . ?
C3 C4 C5 119.1(4) . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 C11 119.0(4) . . ?
C4 C5 C11 122.7(4) . . ?
C1 C6 C5 122.1(4) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C3 C7 C10 111.4(4) . . ?
C3 C7 C8 112.9(4) . . ?
C10 C7 C8 106.1(4) . . ?
C3 C7 C9 109.4(4) . . ?
C10 C7 C9 110.9(4) . . ?
C8 C7 C9 106.0(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 107.1(4) . . ?
C12 C11 C13 109.3(4) . . ?
C14 C11 C13 106.6(4) . . ?
C12 C11 C5 110.7(4) . . ?
C14 C11 C5 111.9(4) . . ?
C13 C11 C5 111.1(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C20 C15 H15 120.2 . . ?
C15 C16 C17 122.9(4) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C18 117.7(4) . . ?
C16 C17 C21 120.1(4) . . ?
C18 C17 C21 122.2(4) . . ?
O2 C18 C19 120.2(4) . . ?
O2 C18 C17 120.5(4) . . ?
C19 C18 C17 119.4(4) . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 C25 119.4(4) . . ?
C18 C19 C25 121.6(4) . . ?
C15 C20 C19 121.3(5) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C24 107.0(4) . . ?
C22 C21 C23 110.0(5) . . ?
C24 C21 C23 106.7(4) . . ?
C22 C21 C17 111.2(4) . . ?
C24 C21 C17 112.0(5) . . ?
C23 C21 C17 109.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 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 . . ?
C27 C25 C28 111.7(4) . . ?
C27 C25 C19 112.1(4) . . ?
C28 C25 C19 108.7(4) . . ?
C27 C25 C26 105.8(4) . . ?
C28 C25 C26 106.2(4) . . ?
C19 C25 C26 112.3(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 N3 120.4(4) . . ?
N1 C29 N2 123.0(4) . . ?
N3 C29 N2 116.5(4) . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 N6 120.4(4) . . ?
N4 C34 N5 123.7(4) . . ?
N6 C34 N5 115.9(4) . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 C40 111.8(5) . . ?
O3 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
O3 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 O3 2.132(3) . ?
La1 O1 2.309(3) . ?
La1 O2 2.326(3) . ?
La1 N1 2.620(4) . ?
La1 N4 2.626(4) . ?
N1 C29 1.300(6) . ?
N1 H1 0.8800 . ?
N2 C29 1.379(6) . ?
N2 C33 1.447(7) . ?
N2 C32 1.457(6) . ?
N3 C29 1.359(6) . ?
N3 C30 1.451(6) . ?
N3 C31 1.459(6) . ?
N4 C34 1.305(6) . ?
N4 H4 0.8800 . ?
N5 C34 1.378(6) . ?
N5 C35 1.450(7) . ?
N5 C36 1.458(6) . ?
N6 C34 1.364(6) . ?
N6 C37 1.457(6) . ?
N6 C38 1.470(6) . ?
O1 C4 1.334(5) . ?
O2 C18 1.335(5) . ?
O3 C39 1.401(6) . ?
C1 C6 1.376(8) . ?
C1 C2 1.385(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.398(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(6) . ?
C3 C7 1.535(6) . ?
C4 C5 1.437(6) . ?
C5 C6 1.396(7) . ?
C5 C11 1.546(6) . ?
C6 H6 0.9500 . ?
C7 C10 1.536(6) . ?
C7 C8 1.543(7) . ?
C7 C9 1.548(7) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.530(6) . ?
C11 C14 1.539(6) . ?
C11 C13 1.540(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.375(8) . ?
C15 C20 1.378(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.434(6) . ?
C17 C21 1.548(7) . ?
C18 C19 1.431(6) . ?
C19 C20 1.398(6) . ?
C19 C25 1.539(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.527(7) . ?
C21 C24 1.542(7) . ?
C21 C23 1.545(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.528(6) . ?
C25 C28 1.538(6) . ?
C25 C26 1.542(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.482(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
