#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:50:40 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/94/7039442.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_7039442
loop_
_publ_author_name
'Duan, Yu-Lai'
'He, Jia-Xuan'
'Wang, Wei'
'Zhou, Jing-Jing'
'Huang, Yong'
'Yang, Ying'
_publ_section_title
;
 Synthesis and characterization of dinuclear rare-earth complexes
 supported by amine-bridged bis(phenolate) ligands and their catalytic
 activity for the ring-opening polymerization of l-lactide.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10807
_journal_page_last               10820
_journal_paper_doi               10.1039/c6dt01486k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C106 H140 La2 N2 O14, C7, 2(C7 H8 O)'
_chemical_formula_sum            'C127 H156 La2 N2 O16'
_chemical_formula_weight         2244.36
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.965(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.3307(9)
_cell_length_b                   14.8817(4)
_cell_length_c                   28.1672(7)
_cell_measurement_reflns_used    10154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5950
_cell_measurement_theta_min      3.8140
_cell_volume                     12023.8(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25503
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85140
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         11797
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0414
_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)+(0.0780P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                9442
_reflns_number_total             11797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01486k1.cif
_cod_data_source_block           hy152
_cod_depositor_comments
'Adding full bibliography for 7039431--7039442.cif.'
_cod_original_cell_volume        12023.7(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7039442
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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.206504(6) 0.334368(13) 0.028963(6) 0.01825(8) Uani 1 1 d . . .
O1 O 0.16927(7) 0.32832(15) -0.05972(8) 0.0213(5) Uani 1 1 d . . .
O2 O 0.18332(8) 0.32680(16) 0.09804(8) 0.0257(6) Uani 1 1 d . . .
O3 O 0.22625(8) 0.17261(15) 0.01598(8) 0.0212(5) Uani 1 1 d . . .
O4 O 0.20912(9) 0.02645(19) 0.02003(11) 0.0400(7) Uani 1 1 d . . .
O5 O 0.28916(8) 0.3058(2) 0.09095(9) 0.0302(6) Uani 1 1 d . . .
H5 H 0.3068(14) 0.267(3) 0.0819(15) 0.042(12) Uiso 1 1 d . . .
O6 O 0.24081(8) 0.49189(18) 0.03923(10) 0.0336(6) Uani 1 1 d . . .
H6 H 0.2571(13) 0.486(3) 0.0225(13) 0.029(11) Uiso 1 1 d . . .
O7 O 0.13527(8) 0.44561(17) 0.00901(8) 0.0308(6) Uani 1 1 d . . .
H7 H 0.1533 0.4062 0.0240 0.046 Uiso 1 1 calc R . .
O8 O 0.1759(2) -0.1190(4) 0.06278(19) 0.145(2) Uani 1 1 d U . .
H8A H 0.1850 -0.0769 0.0496 0.217 Uiso 1 1 calc R . .
N1 N 0.13631(8) 0.21452(19) 0.01425(9) 0.0183(6) Uani 1 1 d . . .
C1 C 0.12307(11) 0.3362(2) -0.08311(11) 0.0198(7) Uani 1 1 d . . .
C2 C 0.10373(11) 0.4072(2) -0.11721(11) 0.0229(7) Uani 1 1 d . . .
C3 C 0.05513(11) 0.4112(3) -0.13785(12) 0.0272(8) Uani 1 1 d . . .
H3A H 0.0422 0.4583 -0.1597 0.033 Uiso 1 1 calc R . .
C4 C 0.02468(12) 0.3486(3) -0.12764(12) 0.0284(8) Uani 1 1 d . . .
C5 C 0.04479(11) 0.2787(3) -0.09505(11) 0.0259(8) Uani 1 1 d . . .
H5A H 0.0257 0.2355 -0.0880 0.031 Uiso 1 1 calc R . .
C6 C 0.09302(10) 0.2721(2) -0.07276(11) 0.0204(7) Uani 1 1 d . . .
C7 C 0.11430(11) 0.1928(2) -0.04060(11) 0.0209(7) Uani 1 1 d . . .
H7A H 0.1378 0.1668 -0.0529 0.025 Uiso 1 1 calc R . .
H7B H 0.0903 0.1478 -0.0441 0.025 Uiso 1 1 calc R . .
C8 C 0.09790(10) 0.2403(2) 0.03377(11) 0.0222(7) Uani 1 1 d . . .
H8B H 0.0748 0.1927 0.0251 0.027 Uiso 1 1 calc R . .
H8C H 0.0832 0.2939 0.0161 0.027 Uiso 1 1 calc R . .
C9 C 0.11036(10) 0.2581(2) 0.08946(11) 0.0213(7) Uani 1 1 d . . .
C10 C 0.07682(11) 0.2319(2) 0.11124(12) 0.0238(7) Uani 1 1 d . . .
H10A H 0.0520 0.1963 0.0927 0.029 Uiso 1 1 calc R . .
C11 C 0.07958(11) 0.2574(3) 0.15959(12) 0.0277(8) Uani 1 1 d . . .
C12 C 0.11778(13) 0.3089(3) 0.18594(12) 0.0332(9) Uani 1 1 d . . .
H12A H 0.1195 0.3285 0.2178 0.040 Uiso 1 1 calc R . .
C13 C 0.15374(12) 0.3332(3) 0.16790(13) 0.0286(9) Uani 1 1 d . . .
C14 C 0.14997(11) 0.3068(3) 0.11798(12) 0.0234(7) Uani 1 1 d . . .
C15 C 0.16007(11) 0.1345(2) 0.04059(12) 0.0235(7) Uani 1 1 d . . .
H15A H 0.1382 0.0849 0.0341 0.028 Uiso 1 1 calc R . .
H15B H 0.1709 0.1458 0.0764 0.028 Uiso 1 1 calc R . .
C16 C 0.20151(11) 0.1083(3) 0.02399(11) 0.0239(8) Uani 1 1 d . . .
C17 C 0.13438(11) 0.4760(3) -0.13288(12) 0.0279(8) Uani 1 1 d . . .
C18 C 0.10558(13) 0.5418(3) -0.17260(13) 0.0344(9) Uani 1 1 d . . .
H18A H 0.0871 0.5090 -0.2016 0.052 Uiso 1 1 calc R . .
H18B H 0.1261 0.5820 -0.1820 0.052 Uiso 1 1 calc R . .
H18C H 0.0854 0.5757 -0.1592 0.052 Uiso 1 1 calc R . .
C19 C 0.16329(13) 0.5311(3) -0.08738(14) 0.0385(10) Uani 1 1 d . . .
H19A H 0.1428 0.5629 -0.0735 0.058 Uiso 1 1 calc R . .
H19B H 0.1823 0.5734 -0.0977 0.058 Uiso 1 1 calc R . .
H19C H 0.1829 0.4916 -0.0625 0.058 Uiso 1 1 calc R . .
C20 C 0.16786(12) 0.4263(3) -0.15475(14) 0.0367(9) Uani 1 1 d . . .
H20A H 0.1502 0.3916 -0.1833 0.055 Uiso 1 1 calc R . .
H20B H 0.1876 0.3870 -0.1297 0.055 Uiso 1 1 calc R . .
H20C H 0.1867 0.4692 -0.1648 0.055 Uiso 1 1 calc R . .
C21 C -0.02834(12) 0.3594(3) -0.15226(13) 0.0351(9) Uani 1 1 d . . .
C22 C -0.05492(14) 0.2775(4) -0.1434(2) 0.0673(15) Uani 1 1 d . . .
H22A H -0.0455 0.2253 -0.1577 0.101 Uiso 1 1 calc R . .
H22B H -0.0878 0.2870 -0.1589 0.101 Uiso 1 1 calc R . .
H22C H -0.0481 0.2687 -0.1080 0.101 Uiso 1 1 calc R . .
C23 C -0.04438(14) 0.4415(4) -0.12913(17) 0.0587(13) Uani 1 1 d . . .
H23A H -0.0282 0.4940 -0.1344 0.088 Uiso 1 1 calc R . .
H23B H -0.0376 0.4321 -0.0938 0.088 Uiso 1 1 calc R . .
H23C H -0.0773 0.4498 -0.1447 0.088 Uiso 1 1 calc R . .
C24 C -0.04079(14) 0.3745(4) -0.20826(14) 0.0581(14) Uani 1 1 d . . .
H24A H -0.0311 0.3235 -0.2233 0.087 Uiso 1 1 calc R . .
H24B H -0.0253 0.4274 -0.2142 0.087 Uiso 1 1 calc R . .
H24C H -0.0739 0.3821 -0.2228 0.087 Uiso 1 1 calc R . .
C25 C 0.04152(12) 0.2337(3) 0.18294(13) 0.0319(9) Uani 1 1 d . . .
C26 C 0.01440(16) 0.3186(3) 0.18603(19) 0.0549(14) Uani 1 1 d . . .
H26A H -0.0093 0.3043 0.2006 0.082 Uiso 1 1 calc R . .
H26B H 0.0001 0.3425 0.1529 0.082 Uiso 1 1 calc R . .
H26C H 0.0353 0.3624 0.2065 0.082 Uiso 1 1 calc R . .
C27 C 0.0071(2) 0.1652(4) 0.1519(2) 0.082(2) Uani 1 1 d . . .
H27A H -0.0159 0.1525 0.1677 0.123 Uiso 1 1 calc R . .
H27B H 0.0234 0.1109 0.1496 0.123 Uiso 1 1 calc R . .
H27C H -0.0079 0.1888 0.1189 0.123 Uiso 1 1 calc R . .
C28 C 0.06418(16) 0.1979(4) 0.23609(17) 0.0601(14) Uani 1 1 d . . .
H28A H 0.0404 0.1835 0.2506 0.090 Uiso 1 1 calc R . .
H28B H 0.0846 0.2428 0.2562 0.090 Uiso 1 1 calc R . .
H28C H 0.0818 0.1448 0.2350 0.090 Uiso 1 1 calc R . .
C29 C 0.19694(13) 0.3824(3) 0.20165(13) 0.0440(11) Uani 1 1 d . . .
C30 C 0.23783(14) 0.3144(4) 0.21415(15) 0.0560(14) Uani 1 1 d . . .
H30A H 0.2299 0.2620 0.2296 0.084 Uiso 1 1 calc R . .
H30B H 0.2653 0.3417 0.2368 0.084 Uiso 1 1 calc R . .
H30C H 0.2436 0.2974 0.1838 0.084 Uiso 1 1 calc R . .
C31 C 0.19107(15) 0.4131(4) 0.25168(15) 0.0701(18) Uani 1 1 d . . .
H31A H 0.1841 0.3620 0.2688 0.105 Uiso 1 1 calc R . .
H31B H 0.1660 0.4557 0.2450 0.105 Uiso 1 1 calc R . .
H31C H 0.2194 0.4406 0.2724 0.105 Uiso 1 1 calc R . .
C32 C 0.20803(15) 0.4676(3) 0.17689(16) 0.0515(12) Uani 1 1 d . . .
H32A H 0.1821 0.5084 0.1696 0.077 Uiso 1 1 calc R . .
H32B H 0.2136 0.4518 0.1463 0.077 Uiso 1 1 calc R . .
H32C H 0.2353 0.4960 0.1993 0.077 Uiso 1 1 calc R . .
C33 C 0.31082(13) 0.3342(3) 0.14233(13) 0.0346(10) Uani 1 1 d . . .
H33A H 0.3121 0.2833 0.1643 0.042 Uiso 1 1 calc R . .
H33B H 0.2915 0.3799 0.1502 0.042 Uiso 1 1 calc R . .
C34 C 0.35911(12) 0.3709(3) 0.15296(12) 0.0316(9) Uani 1 1 d . . .
C35 C 0.39740(14) 0.3221(3) 0.18127(15) 0.0414(10) Uani 1 1 d . . .
H35A H 0.3932 0.2657 0.1933 0.050 Uiso 1 1 calc R . .
C36 C 0.44203(15) 0.3568(4) 0.19184(17) 0.0553(13) Uani 1 1 d . . .
H36A H 0.4676 0.3231 0.2107 0.066 Uiso 1 1 calc R . .
C37 C 0.44877(16) 0.4402(4) 0.1746(2) 0.0625(14) Uani 1 1 d . . .
H37A H 0.4786 0.4641 0.1828 0.075 Uiso 1 1 calc R . .
C38 C 0.41120(17) 0.4880(4) 0.1455(2) 0.0664(14) Uani 1 1 d . . .
H38A H 0.4158 0.5437 0.1329 0.080 Uiso 1 1 calc R . .
C39 C 0.36652(14) 0.4546(3) 0.13441(16) 0.0477(11) Uani 1 1 d . . .
H39A H 0.3413 0.4879 0.1146 0.057 Uiso 1 1 calc R . .
C40 C 0.22885(14) 0.5831(3) 0.04695(17) 0.0444(10) Uani 1 1 d . . .
H40A H 0.2082 0.5834 0.0669 0.053 Uiso 1 1 calc R . .
H40B H 0.2126 0.6106 0.0148 0.053 Uiso 1 1 calc R . .
C41 C 0.27171(14) 0.6360(3) 0.07313(16) 0.0384(9) Uani 1 1 d . . .
C42 C 0.28507(19) 0.6481(3) 0.12489(18) 0.0574(13) Uani 1 1 d . . .
H42A H 0.2664 0.6251 0.1424 0.069 Uiso 1 1 calc R . .
C43 C 0.3252(2) 0.6934(4) 0.1506(2) 0.0782(17) Uani 1 1 d . . .
H43A H 0.3327 0.7040 0.1849 0.094 Uiso 1 1 calc R . .
C44 C 0.3533(2) 0.7218(4) 0.1260(3) 0.0801(18) Uani 1 1 d . . .
H44A H 0.3816 0.7479 0.1442 0.096 Uiso 1 1 calc R . .
C45 C 0.3420(2) 0.7139(4) 0.0748(3) 0.0774(17) Uani 1 1 d . . .
H45A H 0.3615 0.7370 0.0582 0.093 Uiso 1 1 calc R . .
C46 C 0.29999(19) 0.6697(3) 0.0482(2) 0.0579(13) Uani 1 1 d . . .
H46A H 0.2915 0.6635 0.0136 0.070 Uiso 1 1 calc R . .
C47 C 0.11161(13) 0.4829(3) 0.04147(13) 0.0366(9) Uani 1 1 d . . .
H47A H 0.1340 0.4930 0.0746 0.044 Uiso 1 1 calc R . .
H47B H 0.0886 0.4403 0.0448 0.044 Uiso 1 1 calc R . .
C48 C 0.08806(12) 0.5697(3) 0.02118(13) 0.0316(9) Uani 1 1 d . . .
C49 C 0.10824(14) 0.6512(3) 0.03988(16) 0.0447(11) Uani 1 1 d . . .
H49A H 0.1373 0.6521 0.0647 0.054 Uiso 1 1 calc R . .
C50 C 0.08583(16) 0.7315(3) 0.02224(19) 0.0548(12) Uani 1 1 d . . .
H50A H 0.0999 0.7859 0.0348 0.066 Uiso 1 1 calc R . .
C51 C 0.04211(16) 0.7301(3) -0.01434(17) 0.0493(11) Uani 1 1 d . . .
H51A H 0.0266 0.7837 -0.0259 0.059 Uiso 1 1 calc R . .
C52 C 0.02179(15) 0.6495(3) -0.03349(15) 0.0453(11) Uani 1 1 d . . .
H52A H -0.0073 0.6488 -0.0583 0.054 Uiso 1 1 calc R . .
C53 C 0.04455(14) 0.5694(3) -0.01597(14) 0.0384(9) Uani 1 1 d . . .
H53A H 0.0307 0.5151 -0.0291 0.046 Uiso 1 1 calc R . .
C54 C 0.2050(3) -0.1273(7) 0.1136(3) 0.129(3) Uani 1 1 d U . .
H54A H 0.2355 -0.1028 0.1172 0.155 Uiso 1 1 calc R . .
H54B H 0.2088 -0.1904 0.1226 0.155 Uiso 1 1 calc R . .
C55 C 0.18511(18) -0.0792(5) 0.1488(2) 0.0704(16) Uani 1 1 d . B .
C56 C 0.1945(3) 0.0086(6) 0.1579(3) 0.110(3) Uani 1 1 d . . .
H56A H 0.2135 0.0310 0.1405 0.132 Uiso 1 1 calc R A 1
C57' C 0.1688(7) 0.0554(15) 0.2014(7) 0.086(6) Uani 0.50 1 d P B 1
H57A H 0.1721 0.1147 0.2125 0.103 Uiso 0.50 1 calc PR B 1
C57 C 0.1851(8) 0.0623(14) 0.1816(6) 0.101(7) Uani 0.50 1 d P B 1
H57B H 0.1938 0.1225 0.1845 0.122 Uiso 0.50 1 calc PR B 1
C58 C 0.1486(4) 0.0036(10) 0.2130(4) 0.145(4) Uani 1 1 d U . .
H58A H 0.1331 0.0247 0.2343 0.174 Uiso 1 1 calc R B 1
C59 C 0.1418(3) -0.0881(8) 0.2019(3) 0.124(3) Uani 1 1 d U B .
H59A H 0.1249 -0.1230 0.2173 0.148 Uiso 1 1 calc R . .
C60 C 0.1591(2) -0.1235(5) 0.1702(2) 0.0849(19) Uani 1 1 d . . .
H60A H 0.1528 -0.1837 0.1620 0.102 Uiso 1 1 calc R B .
C61 C 0.0183(4) 0.9877(8) 0.0347(4) 0.065(3) Uiso 0.50 1 d P . .
C62 C 0.0559(6) 0.9668(11) 0.0393(7) 0.111(5) Uiso 0.50 1 d P . .
C63 C 0.0262(4) 0.9942(7) -0.0206(4) 0.044(2) Uiso 0.50 1 d P . .
C64 C 0.0511(5) 0.9768(10) -0.0015(6) 0.083(4) Uiso 0.50 1 d P . .
C65 C 0.0102(5) 1.0068(9) -0.0502(5) 0.082(4) Uiso 0.50 1 d P . .
C66 C 0.0481(4) 0.9641(8) 0.0732(5) 0.182(5) Uiso 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'
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'
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
O2 La1 O1 136.10(8) . .
O2 La1 O3 103.26(8) . .
O1 La1 O3 82.35(7) . .
O2 La1 O6 100.19(8) . .
O1 La1 O6 101.00(8) . .
O3 La1 O6 141.68(8) . .
O2 La1 O5 85.16(8) . .
O1 La1 O5 136.64(7) . .
O3 La1 O5 73.64(8) . .
O6 La1 O5 78.66(9) . .
O2 La1 O7 75.74(8) . .
O1 La1 O7 73.97(7) . .
O3 La1 O7 141.43(7) . .
O6 La1 O7 73.84(8) . .
O5 La1 O7 142.81(8) . .
O2 La1 N1 69.63(7) . .
O1 La1 N1 74.54(7) . .
O3 La1 N1 64.07(7) . .
O6 La1 N1 153.92(8) . .
O5 La1 N1 122.55(8) . .
O7 La1 N1 80.30(8) . .
O2 La1 O3 151.57(7) . 7
O1 La1 O3 71.56(7) . 7
O3 La1 O3 69.51(8) . 7
O6 La1 O3 75.41(7) . 7
O5 La1 O3 66.41(7) . 7
O7 La1 O3 127.57(7) . 7
N1 La1 O3 125.00(7) . 7
C1 O1 La1 124.93(18) . .
C14 O2 La1 148.6(2) . .
C16 O3 La1 120.3(2) . .
C16 O3 La1 128.5(2) . 7
La1 O3 La1 110.49(8) . 7
C33 O5 La1 130.9(2) . .
C33 O5 H5 111(3) . .
La1 O5 H5 117(3) . .
C40 O6 La1 140.6(2) . .
C40 O6 H6 116(3) . .
La1 O6 H6 98(3) . .
C47 O7 La1 130.4(2) . .
C47 O7 H7 109.5 . .
La1 O7 H7 22.6 . .
C54 O8 H8A 109.5 . .
C15 N1 C8 109.7(2) . .
C15 N1 C7 109.1(3) . .
C8 N1 C7 107.1(2) . .
C15 N1 La1 103.05(18) . .
C8 N1 La1 116.4(2) . .
C7 N1 La1 111.30(17) . .
O1 C1 C6 118.6(3) . .
O1 C1 C2 122.1(3) . .
C6 C1 C2 119.3(3) . .
C3 C2 C1 117.5(3) . .
C3 C2 C17 120.3(3) . .
C1 C2 C17 122.2(3) . .
C2 C3 C4 124.0(3) . .
C2 C3 H3A 118.0 . .
C4 C3 H3A 118.0 . .
C5 C4 C3 117.0(3) . .
C5 C4 C21 123.0(3) . .
C3 C4 C21 119.9(3) . .
C4 C5 C6 121.4(3) . .
C4 C5 H5A 119.3 . .
C6 C5 H5A 119.3 . .
C5 C6 C1 120.8(3) . .
C5 C6 C7 120.7(3) . .
C1 C6 C7 118.4(3) . .
C6 C7 N1 114.3(3) . .
C6 C7 H7A 108.7 . .
N1 C7 H7A 108.7 . .
C6 C7 H7B 108.7 . .
N1 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
N1 C8 C9 117.8(2) . .
N1 C8 H8B 107.9 . .
C9 C8 H8B 107.9 . .
N1 C8 H8C 107.9 . .
C9 C8 H8C 107.9 . .
H8B C8 H8C 107.2 . .
C10 C9 C14 119.9(3) . .
C10 C9 C8 115.6(3) . .
C14 C9 C8 124.1(3) . .
C11 C10 C9 122.0(3) . .
C11 C10 H10A 119.0 . .
C9 C10 H10A 119.0 . .
C12 C11 C10 116.7(3) . .
C12 C11 C25 120.6(3) . .
C10 C11 C25 122.7(3) . .
C11 C12 C13 124.5(3) . .
C11 C12 H12A 117.8 . .
C13 C12 H12A 117.8 . .
C12 C13 C14 117.8(3) . .
C12 C13 C29 120.8(3) . .
C14 C13 C29 121.4(3) . .
O2 C14 C9 119.7(3) . .
O2 C14 C13 121.4(3) . .
C9 C14 C13 118.9(3) . .
N1 C15 C16 111.8(3) . .
N1 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
N1 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 107.9 . .
O4 C16 O3 125.2(3) . .
O4 C16 C15 118.0(3) . .
O3 C16 C15 116.8(3) . .
C18 C17 C19 107.7(3) . .
C18 C17 C20 108.0(3) . .
C19 C17 C20 108.6(3) . .
C18 C17 C2 112.4(3) . .
C19 C17 C2 110.5(3) . .
C20 C17 C2 109.5(3) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C24 C21 C22 108.9(4) . .
C24 C21 C23 108.5(4) . .
C22 C21 C23 108.0(4) . .
C24 C21 C4 110.8(3) . .
C22 C21 C4 111.9(3) . .
C23 C21 C4 108.7(3) . .
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 C26 107.9(4) . .
C27 C25 C28 109.7(4) . .
C26 C25 C28 108.2(3) . .
C27 C25 C11 112.2(3) . .
C26 C25 C11 109.1(3) . .
C28 C25 C11 109.7(3) . .
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 . .
C13 C29 C32 112.5(3) . .
C13 C29 C31 112.2(3) . .
C32 C29 C31 106.1(4) . .
C13 C29 C30 106.8(4) . .
C32 C29 C30 111.4(3) . .
C31 C29 C30 107.9(4) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O5 C33 C34 113.8(3) . .
O5 C33 H33A 108.8 . .
C34 C33 H33A 108.8 . .
O5 C33 H33B 108.8 . .
C34 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C35 C34 C39 118.5(4) . .
C35 C34 C33 120.5(4) . .
C39 C34 C33 121.0(3) . .
C34 C35 C36 120.5(4) . .
C34 C35 H35A 119.7 . .
C36 C35 H35A 119.7 . .
C37 C36 C35 120.5(4) . .
C37 C36 H36A 119.8 . .
C35 C36 H36A 119.8 . .
C38 C37 C36 119.5(4) . .
C38 C37 H37A 120.3 . .
C36 C37 H37A 120.3 . .
C37 C38 C39 120.9(5) . .
C37 C38 H38A 119.6 . .
C39 C38 H38A 119.6 . .
C38 C39 C34 120.1(4) . .
C38 C39 H39A 119.9 . .
C34 C39 H39A 119.9 . .
O6 C40 C41 110.5(3) . .
O6 C40 H40A 109.5 . .
C41 C40 H40A 109.5 . .
O6 C40 H40B 109.5 . .
C41 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
C46 C41 C42 118.2(4) . .
C46 C41 C40 122.0(4) . .
C42 C41 C40 119.7(4) . .
C43 C42 C41 121.5(5) . .
C43 C42 H42A 119.3 . .
C41 C42 H42A 119.3 . .
C44 C43 C42 119.3(5) . .
C44 C43 H43A 120.4 . .
C42 C43 H43A 120.4 . .
C43 C44 C45 122.5(6) . .
C43 C44 H44A 118.8 . .
C45 C44 H44A 118.8 . .
C44 C45 C46 118.0(5) . .
C44 C45 H45A 121.0 . .
C46 C45 H45A 121.0 . .
C41 C46 C45 120.4(5) . .
C41 C46 H46A 119.8 . .
C45 C46 H46A 119.8 . .
O7 C47 C48 111.3(3) . .
O7 C47 H47A 109.4 . .
C48 C47 H47A 109.4 . .
O7 C47 H47B 109.4 . .
C48 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
C49 C48 C53 118.9(4) . .
C49 C48 C47 121.0(4) . .
C53 C48 C47 120.1(4) . .
C48 C49 C50 121.0(4) . .
C48 C49 H49A 119.5 . .
C50 C49 H49A 119.5 . .
C49 C50 C51 119.5(4) . .
C49 C50 H50A 120.3 . .
C51 C50 H50A 120.3 . .
C52 C51 C50 120.1(4) . .
C52 C51 H51A 119.9 . .
C50 C51 H51A 119.9 . .
C51 C52 C53 120.2(4) . .
C51 C52 H52A 119.9 . .
C53 C52 H52A 119.9 . .
C52 C53 C48 120.4(4) . .
C52 C53 H53A 119.8 . .
C48 C53 H53A 119.8 . .
O8 C54 C55 111.9(7) . .
O8 C54 H54A 109.2 . .
C55 C54 H54A 109.2 . .
O8 C54 H54B 109.2 . .
C55 C54 H54B 109.2 . .
H54A C54 H54B 107.9 . .
C60 C55 C56 121.3(8) . .
C60 C55 C54 119.7(8) . .
C56 C55 C54 119.1(8) . .
C57 C56 C55 136.0(15) . .
C57 C56 C57' 22.6(16) . .
C55 C56 C57' 113.4(9) . .
C57 C56 H56A 112.0 . .
C55 C56 H56A 112.0 . .
C57' C56 H56A 134.6 . .
C58 C57' C56 110(2) . .
C58 C57' H57A 125.1 . .
C56 C57' H57A 125.1 . .
C56 C57 C58 104.6(17) . .
C56 C57 H57B 127.7 . .
C58 C57 H57B 127.7 . .
C57' C58 C59 132.6(17) . .
C57' C58 C57 17.5(16) . .
C59 C58 C57 115.2(10) . .
C57' C58 H58A 113.7 . .
C59 C58 H58A 113.7 . .
C57 C58 H58A 131.1 . .
C60 C59 C58 119.2(10) . .
C60 C59 H59A 120.4 . .
C58 C59 H59A 120.4 . .
C59 C60 C55 123.8(9) . .
C59 C60 H60A 118.1 . .
C55 C60 H60A 118.1 . .
C65 C61 C62 149.5(16) 5_575 .
C65 C61 C66 96.8(13) 5_575 .
C62 C61 C66 53.0(10) . .
C65 C61 C63 39.7(8) 5_575 5_575
C62 C61 C63 169.0(15) . 5_575
C66 C61 C63 136.4(12) . 5_575
C65 C61 C64 166.4(13) 5_575 .
C62 C61 C64 42.8(10) . .
C66 C61 C64 95.8(11) . .
C63 C61 C64 127.3(10) 5_575 .
C65 C61 C63 138.6(13) 5_575 .
C62 C61 C63 71.3(11) . .
C66 C61 C63 124.3(12) . .
C63 C61 C63 98.9(8) 5_575 .
C64 C61 C63 28.5(5) . .
C65 C61 C61 97.0(13) 5_575 5_575
C62 C61 C61 112.8(14) . 5_575
C66 C61 C61 165.4(14) . 5_575
C63 C61 C61 57.3(7) 5_575 5_575
C64 C61 C61 70.0(8) . 5_575
C63 C61 C61 41.6(6) . 5_575
C66 C62 C64 160(2) . .
C66 C62 C61 66.8(13) . .
C64 C62 C61 93.1(17) . .
C66 C62 C63 135.3(17) . .
C64 C62 C63 24.6(9) . .
C61 C62 C63 68.4(11) . .
C64 C63 C65 147(2) . .
C64 C63 C61 155.7(16) . 5_575
C65 C63 C61 56.3(12) . 5_575
C64 C63 C61 75.4(13) . .
C65 C63 C61 137.3(15) . .
C61 C63 C61 81.1(8) 5_575 .
C64 C63 C62 35.1(12) . .
C65 C63 C62 177.0(16) . .
C61 C63 C62 121.1(10) 5_575 .
C61 C63 C62 40.2(6) . .
C63 C64 C62 120.2(19) . .
C63 C64 C65 16.6(10) . .
C62 C64 C65 136.8(16) . .
C63 C64 C61 76.1(13) . .
C62 C64 C61 44.1(10) . .
C65 C64 C61 92.7(10) . .
C63 C65 C61 84.0(15) . 5_575
C63 C65 C64 16.1(10) . .
C61 C65 C64 99.9(13) 5_575 .
C63 C65 C66 128.3(16) . 5_575
C61 C65 C66 44.4(8) 5_575 5_575
C64 C65 C66 144.3(11) . 5_575
C62 C66 C61 60.2(12) . .
C62 C66 C65 98.9(14) . 5_575
C61 C66 C65 38.8(8) . 5_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O2 2.277(2) .
La1 O1 2.385(2) .
La1 O3 2.536(2) .
La1 O6 2.543(3) .
La1 O5 2.583(2) .
La1 O7 2.633(2) .
La1 N1 2.704(3) .
La1 O3 2.730(2) 7
O1 C1 1.346(4) .
O2 C14 1.340(4) .
O3 C16 1.280(4) .
O3 La1 2.730(2) 7
O4 C16 1.252(4) .
O5 C33 1.444(4) .
O5 H5 0.88(4) .
O6 C40 1.439(4) .
O6 H6 0.79(3) .
O7 C47 1.444(4) .
O7 H7 0.8200 .
O8 C54 1.423(8) .
O8 H8A 0.8200 .
N1 C15 1.463(4) .
N1 C8 1.491(3) .
N1 C7 1.506(4) .
C1 C6 1.414(4) .
C1 C2 1.420(5) .
C2 C3 1.399(4) .
C2 C17 1.541(4) .
C3 C4 1.406(5) .
C3 H3A 0.9300 .
C4 C5 1.390(5) .
C4 C21 1.539(5) .
C5 C6 1.395(4) .
C5 H5A 0.9300 .
C6 C7 1.500(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.513(4) .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C9 C10 1.403(4) .
C9 C14 1.410(5) .
C10 C11 1.390(4) .
C10 H10A 0.9300 .
C11 C12 1.386(5) .
C11 C25 1.544(4) .
C12 C13 1.392(5) .
C12 H12A 0.9300 .
C13 C14 1.428(5) .
C13 C29 1.532(5) .
C15 C16 1.527(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C17 C18 1.529(5) .
C17 C19 1.534(5) .
C17 C20 1.537(5) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C24 1.515(5) .
C21 C22 1.526(6) .
C21 C23 1.537(6) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C27 1.516(6) .
C25 C26 1.526(6) .
C25 C28 1.526(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C32 1.537(6) .
C29 C31 1.546(5) .
C29 C30 1.550(6) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.499(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.381(6) .
C34 C39 1.397(6) .
C35 C36 1.387(6) .
C35 H35A 0.9300 .
C36 C37 1.373(7) .
C36 H36A 0.9300 .
C37 C38 1.367(7) .
C37 H37A 0.9300 .
C38 C39 1.381(6) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 C41 1.494(5) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C46 1.368(6) .
C41 C42 1.392(6) .
C42 C43 1.375(7) .
C42 H42A 0.9300 .
C43 C44 1.329(8) .
C43 H43A 0.9300 .
C44 C45 1.375(8) .
C44 H44A 0.9300 .
C45 C46 1.415(7) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 C48 1.497(5) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.384(6) .
C48 C53 1.393(5) .
C49 C50 1.384(6) .
C49 H49A 0.9300 .
C50 C51 1.390(6) .
C50 H50A 0.9300 .
C51 C52 1.376(6) .
C51 H51A 0.9300 .
C52 C53 1.386(6) .
C52 H52A 0.9300 .
C53 H53A 0.9300 .
C54 C55 1.497(10) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C60 1.316(7) .
C55 C56 1.345(10) .
C56 C57 1.135(17) .
C56 C57' 1.79(2) .
C56 H56A 0.9300 .
C57' C58 1.098(19) .
C57' H57A 0.9300 .
C57 C58 1.85(2) .
C57 H57B 0.9300 .
C58 C59 1.400(13) .
C58 H58A 0.9300 .
C59 C60 1.287(9) .
C59 H59A 0.9300 .
C60 H60A 0.9300 .
C61 C65 1.092(14) 5_575
C61 C62 1.149(17) .
C61 C66 1.218(15) .
C61 C63 1.305(15) 5_575
C61 C64 1.648(17) .
C61 C63 1.654(13) .
C61 C61 1.94(2) 5_575
C62 C66 1.058(17) .
C62 C64 1.122(17) .
C62 C63 1.68(2) .
C63 C64 0.813(14) .
C63 C65 0.839(13) .
C63 C61 1.305(15) 5_575
C64 C65 1.585(18) .
C65 C61 1.092(14) 5_575
C65 C66 1.729(17) 5_575
C66 C65 1.729(17) 5_575
