#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002891.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_7002891
loop_
_publ_author_name
'Zhang, Juwen'
'Yan, Pengfei'
'Li, Guangming'
'Hou, Guangfeng'
'Suda, Masayuki'
'Einaga, Yasuaki'
_publ_section_title
;
 Systematic investigation of an array of TCNQ lanthanide complexes:
 synthesis, structure and magnetic properties
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10466
_journal_page_last               10473
_journal_paper_doi               10.1039/b909213g
_journal_year                    2009
_chemical_formula_moiety
'C52 H48 La2 N16 O12, 2(C12 H4 N4), 4(H2 O), H2 O'
_chemical_formula_sum            'C76 H66 La2 N24 O17'
_chemical_formula_weight         1865.35
_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                105.727(2)
_cell_angle_beta                 102.179(2)
_cell_angle_gamma                100.520(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8868(14)
_cell_length_b                   13.6725(15)
_cell_length_c                   14.0053(16)
_cell_measurement_reflns_used    3953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.47
_cell_measurement_theta_min      6.15
_cell_volume                     2071.0(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'XP (Sheldrick, 1993)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11600
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.916
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0837P)²+2.6806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                6790
_reflns_number_total             7981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909213g.txt
_cod_data_source_block           zjw-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2070.9(4)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7002891
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
C1 C 0.4388(5) 0.0360(4) 0.8508(4) 0.0328(12) Uani 1 1 d . . .
C2 C 0.5793(5) -0.0694(4) 0.8475(4) 0.0336(12) Uani 1 1 d . . .
C3 C 0.4918(5) -0.0332(4) 0.7916(4) 0.0325(11) Uani 1 1 d . . .
C4 C 0.4577(4) -0.0625(4) 0.6811(4) 0.0286(10) Uani 1 1 d . . .
C5 C 0.3704(4) -0.0239(4) 0.6282(4) 0.0300(11) Uani 1 1 d . . .
H1 H 0.3326 0.0200 0.6656 0.036 Uiso 1 1 calc R . .
C6 C 0.3404(5) -0.0494(4) 0.5233(4) 0.0316(11) Uani 1 1 d . . .
H2 H 0.2824 -0.0227 0.4908 0.038 Uiso 1 1 calc R . .
C7 C 0.3956(5) -0.1159(4) 0.4629(4) 0.0306(11) Uani 1 1 d . . .
C8 C 0.4817(5) -0.1562(4) 0.5157(4) 0.0350(12) Uani 1 1 d . . .
H3 H 0.5186 -0.2010 0.4781 0.042 Uiso 1 1 calc R . .
C9 C 0.5117(5) -0.1304(4) 0.6208(4) 0.0324(11) Uani 1 1 d . . .
H4 H 0.5688 -0.1579 0.6533 0.039 Uiso 1 1 calc R . .
C10 C 0.3656(5) -0.1404(4) 0.3542(4) 0.0340(12) Uani 1 1 d . . .
C11 C 0.4246(5) -0.2018(5) 0.2930(4) 0.0419(14) Uani 1 1 d . . .
C12 C 0.2809(5) -0.1007(5) 0.3006(4) 0.0419(14) Uani 1 1 d . . .
C13 C 0.0135(5) 0.3026(4) 0.8681(4) 0.0347(12) Uani 1 1 d . . .
C14 C -0.1259(5) 0.4070(5) 0.9000(4) 0.0407(13) Uani 1 1 d . . .
C15 C -0.0788(5) 0.3451(4) 0.8276(4) 0.0332(11) Uani 1 1 d . . .
C16 C -0.1201(5) 0.3268(4) 0.7198(4) 0.0314(11) Uani 1 1 d . . .
C17 C -0.2067(5) 0.3750(4) 0.6786(4) 0.0325(11) Uani 1 1 d . . .
H5 H -0.2386 0.4185 0.7230 0.039 Uiso 1 1 calc R . .
C18 C -0.2440(5) 0.3584(4) 0.5742(4) 0.0341(12) Uani 1 1 d . . .
H6 H -0.3004 0.3909 0.5493 0.041 Uiso 1 1 calc R . .
C19 C -0.1976(5) 0.2922(4) 0.5041(4) 0.0335(11) Uani 1 1 d . . .
C20 C -0.1120(5) 0.2440(4) 0.5462(4) 0.0372(12) Uani 1 1 d . . .
H7 H -0.0812 0.1991 0.5021 0.045 Uiso 1 1 calc R . .
C21 C -0.0741(5) 0.2617(4) 0.6496(4) 0.0352(12) Uani 1 1 d . . .
H8 H -0.0165 0.2302 0.6744 0.042 Uiso 1 1 calc R . .
C22 C -0.2343(5) 0.2735(4) 0.3968(4) 0.0373(12) Uani 1 1 d . . .
C23 C -0.1895(5) 0.2036(5) 0.3269(4) 0.0420(13) Uani 1 1 d . . .
C24 C -0.3153(6) 0.3208(5) 0.3497(4) 0.0434(14) Uani 1 1 d . . .
C25 C 0.1696(8) 0.1746(7) 0.3751(6) 0.070(2) Uani 1 1 d . . .
C26 C 0.2517(7) 0.2389(7) 0.5565(6) 0.063(2) Uani 1 1 d . . .
C27 C 0.1645(7) 0.1607(6) 0.4714(6) 0.0603(18) Uani 1 1 d . . .
C28 C 0.0834(6) 0.0799(6) 0.4860(5) 0.0582(18) Uani 1 1 d . . .
C29 C 0.0874(7) 0.0728(6) 0.5838(5) 0.0570(18) Uani 1 1 d . . .
H9 H 0.1462 0.1208 0.6404 0.068 Uiso 1 1 calc R . .
C30 C -0.0072(7) 0.0028(6) 0.4010(5) 0.0613(19) Uani 1 1 d . . .
H10 H -0.0115 0.0042 0.3343 0.074 Uiso 1 1 calc R . .
C31 C 0.0206(6) 0.5964(5) 0.7831(5) 0.0458(14) Uani 1 1 d . . .
C32 C 0.1531(5) 0.4823(5) 0.7576(4) 0.0428(14) Uani 1 1 d . . .
C33 C 0.0703(5) 0.5319(5) 0.7146(5) 0.0398(13) Uani 1 1 d . . .
C34 C 0.0356(5) 0.5168(4) 0.6075(5) 0.0384(13) Uani 1 1 d . . .
C35 C 0.0844(5) 0.4520(5) 0.5385(4) 0.0403(13) Uani 1 1 d . . .
H11 H 0.1407 0.4197 0.5642 0.048 Uiso 1 1 calc R . .
C36 C -0.0498(5) 0.5637(4) 0.5651(5) 0.0404(13) Uani 1 1 d . . .
H12 H -0.0834 0.6063 0.6085 0.048 Uiso 1 1 calc R . .
C37 C 0.6001(11) 0.3072(9) 1.0329(8) 0.113(4) Uani 1 1 d . . .
H13 H 0.6448 0.3803 1.0603 0.136 Uiso 1 1 calc R . .
H14 H 0.5674 0.2914 0.9593 0.136 Uiso 1 1 calc R . .
C38 C 0.6843(9) 0.2422(13) 1.0482(10) 0.151(6) Uani 1 1 d . . .
H15 H 0.7416 0.2756 1.1143 0.227 Uiso 1 1 calc R . .
H17 H 0.7245 0.2344 0.9950 0.227 Uiso 1 1 calc R . .
H16 H 0.6415 0.1742 1.0453 0.227 Uiso 1 1 calc R . .
La1 La 0.28029(3) 0.21850(2) 0.99503(2) 0.03091(12) Uani 1 1 d . . .
N1 N -0.1676(6) 0.4554(5) 0.9568(5) 0.0634(16) Uani 1 1 d . . .
N2 N 0.0888(4) 0.2693(4) 0.9000(4) 0.0450(12) Uani 1 1 d . . .
N3 N 0.6502(5) -0.0982(4) 0.8931(4) 0.0470(13) Uani 1 1 d . . .
N4 N 0.4729(6) -0.2504(5) 0.2427(4) 0.0632(16) Uani 1 1 d . . .
N5 N 0.2119(5) -0.0691(5) 0.2557(5) 0.0649(17) Uani 1 1 d . . .
N6 N -0.1575(6) 0.1476(5) 0.2694(5) 0.0627(16) Uani 1 1 d . . .
N7 N -0.3815(6) 0.3568(5) 0.3074(5) 0.0659(17) Uani 1 1 d . . .
N8 N 0.3237(8) 0.3035(7) 0.6200(6) 0.096(2) Uani 1 1 d . . .
N9 N 0.1780(9) 0.1908(8) 0.3010(6) 0.108(3) Uani 1 1 d . . .
N10 N 0.3955(4) 0.0930(4) 0.8974(3) 0.0414(11) Uani 1 1 d . . .
N11 N 0.2192(5) 0.4399(5) 0.7894(4) 0.0611(15) Uani 1 1 d . . .
N12 N -0.0195(6) 0.6495(5) 0.8366(5) 0.0685(17) Uani 1 1 d . . .
O1 O 0.5000(4) 0.2960(4) 1.0792(4) 0.0566(12) Uani 1 1 d . . .
H18 H 0.5140 0.3098 1.1442 0.068 Uiso 1 1 d R . .
O2 O 0.3115(6) 0.3076(5) 1.1888(4) 0.0858(18) Uani 1 1 d . . .
H19 H 0.3154 0.3729 1.2076 0.103 Uiso 1 1 d R . .
H20 H 0.3305 0.2905 1.2429 0.103 Uiso 1 1 d R . .
O3 O 0.0968(4) 0.1726(4) 1.0604(3) 0.0531(11) Uani 1 1 d . . .
H21 H 0.1310 0.1692 1.1187 0.064 Uiso 1 1 d R . .
H22 H 0.0705 0.2273 1.0711 0.064 Uiso 1 1 d R . .
O4 O 0.3220(5) 0.4133(4) 1.0334(4) 0.0764(16) Uani 1 1 d . . .
H24 H 0.3859 0.4548 1.0357 0.092 Uiso 1 1 d R . .
H23 H 0.2644 0.4376 1.0117 0.092 Uiso 1 1 d R . .
O5 O 0.1436(4) 0.0447(4) 0.8784(4) 0.0629(13) Uani 1 1 d . . .
H25 H 0.0968 0.0707 0.8439 0.075 Uiso 1 1 d R . .
H26 H 0.1701 0.0038 0.8363 0.075 Uiso 1 1 d R . .
O6 O 0.3126(5) 0.2604(4) 0.8350(4) 0.0684(15) Uani 1 1 d . . .
H28 H 0.2676 0.2745 0.7875 0.082 Uiso 1 1 d R . .
H27 H 0.3522 0.2209 0.8070 0.082 Uiso 1 1 d R . .
O7 O 0.9241(4) 0.0238(5) 0.8991(4) 0.0764(16) Uani 1 1 d . . .
H29 H 0.8984 -0.0423 0.8890 0.092 Uiso 1 1 d R . .
H30 H 1.0000 0.0347 0.9083 0.092 Uiso 1 1 d R . .
O8 O 0.4515(14) 0.4595(12) 0.4650(17) 0.157(8) Uani 0.50 1 d P . 1
H31 H 0.3808 0.4207 0.4439 0.188 Uiso 0.50 1 d PR . 1
H32 H 0.4845 0.4434 0.4167 0.188 Uiso 0.50 1 d PR . 1
O9 O 0.4917(9) 0.5223(6) 0.2175(11) 0.264(9) Uani 1 1 d . . .
H34 H 0.5617 0.5226 0.2480 0.317 Uiso 1 1 d R . .
H33 H 0.4895 0.5858 0.2258 0.317 Uiso 1 1 d 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'
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
_geom_angle_publ_flag
N10 C1 C3 178.7(6) . . ?
N3 C2 C3 179.6(6) . . ?
C1 C3 C2 116.2(4) . . ?
C1 C3 C4 120.6(4) . . ?
C2 C3 C4 123.2(5) . . ?
C5 C4 C9 117.3(4) . . ?
C5 C4 C3 121.5(5) . . ?
C9 C4 C3 121.2(4) . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H1 119.2 . . ?
C4 C5 H1 119.2 . . ?
C5 C6 C7 121.3(5) . . ?
C5 C6 H2 119.3 . . ?
C7 C6 H2 119.3 . . ?
C8 C7 C10 121.7(5) . . ?
C8 C7 C6 117.3(4) . . ?
C10 C7 C6 121.0(5) . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H3 119.4 . . ?
C7 C8 H3 119.4 . . ?
C8 C9 C4 121.3(5) . . ?
C8 C9 H4 119.3 . . ?
C4 C9 H4 119.3 . . ?
C12 C10 C7 122.5(5) . . ?
C12 C10 C11 115.5(5) . . ?
C7 C10 C11 121.9(5) . . ?
N4 C11 C10 179.0(7) . . ?
N5 C12 C10 179.2(7) . . ?
N2 C13 C15 178.9(6) . . ?
N1 C14 C15 177.8(7) . . ?
C14 C15 C13 116.6(5) . . ?
C14 C15 C16 122.3(5) . . ?
C13 C15 C16 121.1(5) . . ?
C21 C16 C15 120.8(5) . . ?
C21 C16 C17 117.4(5) . . ?
C15 C16 C17 121.7(5) . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H5 119.4 . . ?
C16 C17 H5 119.4 . . ?
C17 C18 C19 121.0(5) . . ?
C17 C18 H6 119.5 . . ?
C19 C18 H6 119.5 . . ?
C22 C19 C18 122.2(5) . . ?
C22 C19 C20 120.6(5) . . ?
C18 C19 C20 117.2(5) . . ?
C21 C20 C19 121.7(5) . . ?
C21 C20 H7 119.2 . . ?
C19 C20 H7 119.2 . . ?
C20 C21 C16 121.6(5) . . ?
C20 C21 H8 119.2 . . ?
C16 C21 H8 119.2 . . ?
C24 C22 C19 123.9(5) . . ?
C24 C22 C23 114.7(5) . . ?
C19 C22 C23 121.4(5) . . ?
N6 C23 C22 177.7(7) . . ?
N7 C24 C22 177.2(7) . . ?
N9 C25 C27 176.2(11) . . ?
N8 C26 C27 175.8(10) . . ?
C28 C27 C26 121.2(7) . . ?
C28 C27 C25 126.1(7) . . ?
C26 C27 C25 112.7(7) . . ?
C29 C28 C27 121.4(7) . . ?
C29 C28 C30 117.0(7) . . ?
C27 C28 C30 121.6(7) . . ?
C30 C29 C28 121.8(7) 2_556 . ?
C30 C29 H9 119.1 2_556 . ?
C28 C29 H9 119.1 . . ?
C29 C30 C28 121.1(7) 2_556 . ?
C29 C30 H10 119.4 2_556 . ?
C28 C30 H10 119.4 . . ?
N12 C31 C33 178.4(7) . . ?
N11 C32 C33 177.8(7) . . ?
C34 C33 C32 122.0(5) . . ?
C34 C33 C31 120.6(5) . . ?
C32 C33 C31 117.4(5) . . ?
C36 C34 C33 121.6(5) . . ?
C36 C34 C35 117.5(5) . . ?
C33 C34 C35 120.9(5) . . ?
C36 C35 C34 121.0(5) 2_566 . ?
C36 C35 H11 119.5 2_566 . ?
C34 C35 H11 119.5 . . ?
C35 C36 C34 121.6(5) 2_566 . ?
C35 C36 H12 119.2 2_566 . ?
C34 C36 H12 119.2 . . ?
O1 C37 C38 117.3(10) . . ?
O1 C37 H13 108.0 . . ?
C38 C37 H13 108.0 . . ?
O1 C37 H14 108.0 . . ?
C38 C37 H14 108.0 . . ?
H13 C37 H14 107.2 . . ?
C37 C38 H15 109.5 . . ?
C37 C38 H17 109.5 . . ?
H15 C38 H17 109.5 . . ?
C37 C38 H16 109.5 . . ?
H15 C38 H16 109.5 . . ?
H17 C38 H16 109.5 . . ?
O4 La1 O5 144.61(17) . . ?
O4 La1 O1 71.87(16) . . ?
O5 La1 O1 138.00(15) . . ?
O4 La1 O6 71.68(19) . . ?
O5 La1 O6 88.35(18) . . ?
O1 La1 O6 88.02(17) . . ?
O4 La1 O2 70.6(2) . . ?
O5 La1 O2 128.96(19) . . ?
O1 La1 O2 71.53(18) . . ?
O6 La1 O2 141.1(2) . . ?
O4 La1 O3 104.02(18) . . ?
O5 La1 O3 69.38(16) . . ?
O1 La1 O3 134.94(15) . . ?
O6 La1 O3 134.59(15) . . ?
O2 La1 O3 65.25(18) . . ?
O4 La1 N10 126.02(18) . . ?
O5 La1 N10 67.72(15) . . ?
O1 La1 N10 72.15(15) . . ?
O6 La1 N10 68.21(15) . . ?
O2 La1 N10 130.58(17) . . ?
O3 La1 N10 129.84(15) . . ?
O4 La1 N3 132.50(17) . 2_657 ?
O5 La1 N3 81.63(17) . 2_657 ?
O1 La1 N3 73.72(17) . 2_657 ?
O6 La1 N3 138.17(15) . 2_657 ?
O2 La1 N3 68.03(18) . 2_657 ?
O3 La1 N3 78.85(15) . 2_657 ?
N10 La1 N3 70.41(15) . 2_657 ?
O4 La1 N2 69.95(16) . . ?
O5 La1 N2 75.89(16) . . ?
O1 La1 N2 140.22(16) . . ?
O6 La1 N2 69.85(16) . . ?
O2 La1 N2 105.24(18) . . ?
O3 La1 N2 66.59(15) . . ?
N10 La1 N2 124.10(15) . . ?
N3 La1 N2 143.57(17) 2_657 . ?
C13 N2 La1 171.8(5) . . ?
C2 N3 La1 152.7(5) . 2_657 ?
C1 N10 La1 175.9(4) . . ?
C37 O1 La1 130.3(5) . . ?
C37 O1 H18 119.6 . . ?
La1 O1 H18 109.6 . . ?
La1 O2 H19 116.1 . . ?
La1 O2 H20 135.4 . . ?
H19 O2 H20 107.7 . . ?
La1 O3 H21 99.6 . . ?
La1 O3 H22 105.4 . . ?
H21 O3 H22 107.7 . . ?
La1 O4 H24 127.4 . . ?
La1 O4 H23 117.0 . . ?
H24 O4 H23 107.7 . . ?
La1 O5 H25 95.4 . . ?
La1 O5 H26 118.8 . . ?
H25 O5 H26 107.7 . . ?
La1 O6 H28 132.4 . . ?
La1 O6 H27 109.6 . . ?
H28 O6 H27 107.7 . . ?
H29 O7 H30 105.6 . . ?
O8 O8 H31 155.4 2_666 . ?
O8 O8 H32 96.8 2_666 . ?
H31 O8 H32 107.7 . . ?
H34 O9 H33 107.7 . . ?
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
C1 N10 1.144(7) . ?
C1 C3 1.411(7) . ?
C2 N3 1.142(7) . ?
C2 C3 1.412(7) . ?
C3 C4 1.436(7) . ?
C4 C5 1.411(7) . ?
C4 C9 1.418(7) . ?
C5 C6 1.365(7) . ?
C5 H1 0.9300 . ?
C6 C7 1.417(7) . ?
C6 H2 0.9300 . ?
C7 C8 1.416(7) . ?
C7 C10 1.417(7) . ?
C8 C9 1.367(7) . ?
C8 H3 0.9300 . ?
C9 H4 0.9300 . ?
C10 C12 1.405(8) . ?
C10 C11 1.419(8) . ?
C11 N4 1.149(8) . ?
C12 N5 1.146(8) . ?
C13 N2 1.139(7) . ?
C13 C15 1.420(7) . ?
C14 N1 1.148(8) . ?
C14 C15 1.416(8) . ?
C15 C16 1.421(7) . ?
C16 C21 1.410(7) . ?
C16 C17 1.426(7) . ?
C17 C18 1.376(7) . ?
C17 H5 0.9300 . ?
C18 C19 1.421(8) . ?
C18 H6 0.9300 . ?
C19 C22 1.410(7) . ?
C19 C20 1.421(7) . ?
C20 C21 1.360(7) . ?
C20 H7 0.9300 . ?
C21 H8 0.9300 . ?
C22 C24 1.403(8) . ?
C22 C23 1.433(8) . ?
C23 N6 1.132(8) . ?
C24 N7 1.146(8) . ?
C25 N9 1.138(10) . ?
C25 C27 1.424(11) . ?
C26 N8 1.132(11) . ?
C26 C27 1.422(11) . ?
C27 C28 1.417(11) . ?
C28 C29 1.391(10) . ?
C28 C30 1.433(10) . ?
C29 C30 1.367(11) 2_556 ?
C29 H9 0.9300 . ?
C30 C29 1.367(11) 2_556 ?
C30 H10 0.9300 . ?
C31 N12 1.140(8) . ?
C31 C33 1.420(9) . ?
C32 N11 1.145(8) . ?
C32 C33 1.416(8) . ?
C33 C34 1.414(8) . ?
C34 C36 1.409(8) . ?
C34 C35 1.420(8) . ?
C35 C36 1.367(8) 2_566 ?
C35 H11 0.9300 . ?
C36 C35 1.367(8) 2_566 ?
C36 H12 0.9300 . ?
C37 O1 1.474(14) . ?
C37 C38 1.475(17) . ?
C37 H13 0.9700 . ?
C37 H14 0.9700 . ?
C38 H15 0.9600 . ?
C38 H17 0.9600 . ?
C38 H16 0.9600 . ?
La1 O4 2.501(5) . ?
La1 O5 2.514(5) . ?
La1 O1 2.520(5) . ?
La1 O6 2.546(4) . ?
La1 O2 2.569(5) . ?
La1 O3 2.577(4) . ?
La1 N10 2.659(5) . ?
La1 N3 2.681(5) 2_657 ?
La1 N2 2.690(5) . ?
N3 La1 2.681(5) 2_657 ?
O1 H18 0.8501 . ?
O2 H19 0.8499 . ?
O2 H20 0.8500 . ?
O3 H21 0.8500 . ?
O3 H22 0.8500 . ?
O4 H24 0.8500 . ?
O4 H23 0.8499 . ?
O5 H25 0.8501 . ?
O5 H26 0.8500 . ?
O6 H28 0.8500 . ?
O6 H27 0.8499 . ?
O7 H29 0.8606 . ?
O7 H30 0.8623 . ?
O8 O8 1.41(3) 2_666 ?
O8 H31 0.8500 . ?
O8 H32 0.8500 . ?
O9 H34 0.8500 . ?
O9 H33 0.8501 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H18 N7 0.85 2.21 3.021(8) 158.6 1_656
O2 H19 O9 0.85 2.60 3.173(13) 126.1 1_556
O2 H20 N9 0.85 2.48 3.005(11) 121.1 1_556
O3 H21 N9 0.85 2.42 3.231(9) 160.2 1_556
O3 H22 N12 0.85 2.10 2.883(8) 153.5 2_567
O4 H23 N1 0.85 2.03 2.791(8) 147.9 2_567
O5 H25 N2 0.85 2.64 3.203(7) 124.9 .
O5 H26 N6 0.85 2.15 2.928(7) 151.7 2_556
O6 H28 N11 0.85 2.43 3.034(7) 128.9 .
O6 H28 N8 0.85 2.68 3.245(10) 125.4 .
O6 H27 N4 0.85 2.33 2.987(8) 134.4 2_656
O6 H27 N10 0.85 2.49 2.919(7) 112.5 .
O7 H29 O3 0.86 2.09 2.870(7) 149.6 2_657
O7 H30 O5 0.86 1.83 2.658(7) 159.8 1_655
O8 H32 N7 0.85 2.65 3.459(18) 159.9 1_655
O9 H34 N8 0.85 2.51 2.952(11) 113.3 2_666
O9 H33 N4 0.85 2.24 3.086(11) 176.8 1_565
