#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501501.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_4501501
loop_
_publ_author_name
'Feng, Rui'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Chen, Lian'
'Yan, Chun-Feng'
'Hong, Mao-Chun'
_publ_section_title
;
 Structures and Photoluminescent Properties of the Lanthanide Coordination
 Complexes with Hydroxyquinoline Carboxylate Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2306
_journal_paper_doi               10.1021/cg100026d
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C60 H44 La2 N6 O22, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C66 H62 La2 N8 O26'
_chemical_formula_weight         1661.06
_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                94.173(3)
_cell_angle_beta                 112.716(3)
_cell_angle_gamma                96.6260(10)
_cell_formula_units_Z            1
_cell_length_a                   11.440(3)
_cell_length_b                   12.067(3)
_cell_length_c                   13.226(3)
_cell_measurement_reflns_used    4926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0453
_cell_volume                     1659.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10451
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         7057
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.8218
_exptl_absorpt_correction_T_min  0.7723
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0186
_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)+(0.0193P)²+1.1643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                5377
_reflns_number_total             5563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100026d_si_001.cif
_cod_data_source_block           complex6
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P_1
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               4501501
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
La1 La 0.117874(10) 0.512041(9) 0.168274(8) 0.01644(4) Uani 1 1 d .
O4 O 0.04156(13) 0.62785(12) 0.00970(11) 0.0246(3) Uani 1 1 d .
O1 O 0.20555(14) 0.67773(14) 0.33189(12) 0.0316(4) Uani 1 1 d .
O2 O 0.29683(13) 0.67793(12) 0.21321(11) 0.0234(3) Uani 1 1 d .
O7 O 0.22571(13) 0.47102(13) 0.04091(11) 0.0265(3) Uani 1 1 d .
O10 O 0.33426(17) 0.45655(18) 0.29572(14) 0.0332(4) Uani 1 1 d .
O6 O 0.13488(16) 0.97822(15) 0.29575(13) 0.0389(4) Uani 1 1 d .
O9 O 0.41452(16) 0.42278(16) -0.31329(13) 0.0412(4) Uani 1 1 d .
O8 O 0.09986(14) 0.44662(15) -0.13899(12) 0.0352(4) Uani 1 1 d .
O3 O 0.63578(16) 0.76875(14) 0.67538(12) 0.0369(4) Uani 1 1 d .
O11 O 0.0774(2) 0.4467(2) 0.32975(17) 0.0472(5) Uani 1 1 d .
O5 O -0.07769(17) 0.70718(13) -0.13042(13) 0.0407(4) Uani 1 1 d .
N3 N 0.50358(16) 0.35529(15) -0.15114(14) 0.0253(4) Uani 1 1 d .
H3 H 0.5610 0.3345 -0.1722 0.030 Uiso 1 1 calc R
N1 N 0.64146(17) 0.89115(15) 0.55559(14) 0.0268(4) Uani 1 1 d .
H1 H 0.7100 0.9286 0.6066 0.032 Uiso 1 1 calc R
N2 N 0.18107(17) 1.03407(16) 0.15372(15) 0.0305(4) Uani 1 1 d .
H2 H 0.2148 1.0992 0.1914 0.037 Uiso 1 1 calc R
C11 C 0.00593(19) 0.71415(18) -0.03515(16) 0.0231(4) Uani 1 1 d .
C6 C 0.48710(18) 0.87096(17) 0.36736(16) 0.0214(4) Uani 1 1 d .
C21 C 0.20439(18) 0.44543(18) -0.05847(17) 0.0226(4) Uani 1 1 d .
C1 C 0.29886(19) 0.70809(17) 0.30802(16) 0.0205(4) Uani 1 1 d .
C2 C 0.41974(18) 0.77592(17) 0.39397(16) 0.0216(4) Uani 1 1 d .
C25 C 0.51536(19) 0.33815(17) -0.04606(16) 0.0220(4) Uani 1 1 d .
C13 C 0.0706(2) 0.84974(18) 0.13266(17) 0.0261(5) Uani 1 1 d .
H13 H 0.0331 0.7939 0.1605 0.031 Uiso 1 1 calc R
C23 C 0.30865(19) 0.42542(19) -0.18870(17) 0.0264(5) Uani 1 1 d .
H23 H 0.2378 0.4516 -0.2382 0.032 Uiso 1 1 calc R
C22 C 0.31352(18) 0.41084(17) -0.08689(16) 0.0196(4) Uani 1 1 d .
C12 C 0.06871(19) 0.82800(17) 0.03054(17) 0.0231(4) Uani 1 1 d .
C16 C 0.12568(19) 0.91267(18) -0.01565(17) 0.0243(5) Uani 1 1 d .
C26 C 0.42162(18) 0.36744(16) -0.00848(16) 0.0188(4) Uani 1 1 d .
C24 C 0.4097(2) 0.40180(19) -0.22360(17) 0.0269(5) Uani 1 1 d .
C4 C 0.5848(2) 0.79950(19) 0.58195(17) 0.0274(5) Uani 1 1 d .
C30 C 0.6217(2) 0.2935(2) 0.02264(19) 0.0305(5) Uani 1 1 d .
H30 H 0.6821 0.2737 -0.0035 0.037 Uiso 1 1 calc R
C5 C 0.59843(19) 0.92961(18) 0.45346(17) 0.0233(4) Uani 1 1 d .
C27 C 0.4404(2) 0.35100(18) 0.10053(17) 0.0243(5) Uani 1 1 d .
H27 H 0.3804 0.3694 0.1278 0.029 Uiso 1 1 calc R
C14 C 0.1290(2) 0.95674(19) 0.20035(18) 0.0288(5) Uani 1 1 d .
C10 C 0.6669(2) 1.02546(19) 0.43713(19) 0.0311(5) Uani 1 1 d .
H10 H 0.7399 1.0640 0.4950 0.037 Uiso 1 1 calc R
C28 C 0.5456(2) 0.3082(2) 0.16743(18) 0.0314(5) Uani 1 1 d .
H28 H 0.5563 0.2985 0.2394 0.038 Uiso 1 1 calc R
C7 C 0.4479(2) 0.91134(19) 0.26396(18) 0.0286(5) Uani 1 1 d .
H7 H 0.3743 0.8744 0.2056 0.034 Uiso 1 1 calc R
C15 C 0.1839(2) 1.01601(18) 0.05043(18) 0.0275(5) Uani 1 1 d .
C3 C 0.4656(2) 0.74301(19) 0.49540(17) 0.0270(5) Uani 1 1 d .
H3A H 0.4194 0.6824 0.5103 0.032 Uiso 1 1 calc R
C9 C 0.6258(2) 1.0622(2) 0.3355(2) 0.0365(6) Uani 1 1 d .
H9 H 0.6710 1.1261 0.3245 0.044 Uiso 1 1 calc R
C29 C 0.6364(2) 0.2793(2) 0.1284(2) 0.0364(6) Uani 1 1 d .
H29 H 0.7072 0.2502 0.1743 0.044 Uiso 1 1 calc R
C18 C 0.1905(3) 0.9809(2) -0.1564(2) 0.0444(6) Uani 1 1 d .
H18 H 0.1925 0.9697 -0.2260 0.053 Uiso 1 1 calc R
C8 C 0.5166(2) 1.0044(2) 0.24817(19) 0.0367(6) Uani 1 1 d .
H8 H 0.4903 1.0292 0.1790 0.044 Uiso 1 1 calc R
C17 C 0.1293(2) 0.8969(2) -0.1207(2) 0.0334(5) Uani 1 1 d .
H17 H 0.0902 0.8293 -0.1664 0.040 Uiso 1 1 calc R
C20 C 0.2456(2) 1.1002(2) 0.0131(2) 0.0415(6) Uani 1 1 d .
H20 H 0.2840 1.1686 0.0575 0.050 Uiso 1 1 calc R
C19 C 0.2494(3) 1.0822(2) -0.0886(2) 0.0488(7) Uani 1 1 d .
H19 H 0.2916 1.1380 -0.1128 0.059 Uiso 1 1 calc R
N4 N 0.0245(2) 0.2231(2) 0.51885(19) 0.0485(6) Uani 1 1 d .
O12 O -0.1067(2) 0.3178(2) 0.39078(19) 0.0718(7) Uani 1 1 d .
O13 O 0.7707(4) 0.4818(3) 0.4587(2) 0.1080(14) Uani 1 1 d .
C31 C -0.0658(3) 0.2850(3) 0.4821(3) 0.0570(8) Uani 1 1 d .
H31 H -0.1031 0.3065 0.5302 0.068 Uiso 1 1 calc R
C33 C 0.0676(4) 0.1918(4) 0.6296(3) 0.0882(12) Uani 1 1 d .
H33A H 0.0255 0.2285 0.6697 0.132 Uiso 1 1 calc R
H33B H 0.1587 0.2143 0.6668 0.132 Uiso 1 1 calc R
H33C H 0.0472 0.1117 0.6257 0.132 Uiso 1 1 calc R
C32 C 0.0906(5) 0.1913(5) 0.4511(4) 0.122(2) Uani 1 1 d .
H32A H 0.0514 0.2158 0.3798 0.183 Uiso 1 1 calc R
H32B H 0.0856 0.1110 0.4425 0.183 Uiso 1 1 calc R
H32C H 0.1789 0.2258 0.4856 0.183 Uiso 1 1 calc R
H5 H 0.338(3) 0.396(3) 0.306(3) 0.056(11) Uiso 1 1 d .
H11 H 0.406(3) 0.489(3) 0.307(3) 0.061(10) Uiso 1 1 d .
H4 H 0.017(3) 0.406(3) 0.331(3) 0.060(10) Uiso 1 1 d .
H6 H 0.126(4) 0.467(3) 0.391(3) 0.080(13) Uiso 1 1 d .
H12 H 0.722(4) 0.519(4) 0.417(4) 0.109(16) Uiso 1 1 d .
H14 H 0.788(4) 0.439(4) 0.427(3) 0.089(16) 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'
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'
H H 0.0000 0.0000 '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
O8 La1 O7 133.51(5) 2_565 .
O8 La1 O11 74.99(6) 2_565 .
O7 La1 O11 143.29(6) . .
O8 La1 O4 70.46(5) 2_565 .
O7 La1 O4 71.14(5) . .
O11 La1 O4 144.39(6) . .
O8 La1 O2 117.88(5) 2_565 .
O7 La1 O2 74.67(5) . .
O11 La1 O2 116.15(6) . .
O4 La1 O2 74.36(5) . .
O8 La1 O10 149.82(5) 2_565 .
O7 La1 O10 75.99(5) . .
O11 La1 O10 75.53(7) . .
O4 La1 O10 136.90(6) . .
O2 La1 O10 70.59(6) . .
O8 La1 O5 101.76(6) 2_565 2_565
O7 La1 O5 76.38(6) . 2_565
O11 La1 O5 74.81(7) . 2_565
O4 La1 O5 120.29(5) . 2_565
O2 La1 O5 140.28(5) . 2_565
O10 La1 O5 76.45(6) . 2_565
O8 La1 O1 86.60(5) 2_565 .
O7 La1 O1 124.10(5) . .
O11 La1 O1 71.02(7) . .
O4 La1 O1 98.23(5) . .
O2 La1 O1 50.14(4) . .
O10 La1 O1 77.86(6) . .
O5 La1 O1 141.27(5) 2_565 .
O8 La1 O4 74.83(5) 2_565 2_565
O7 La1 O4 69.51(5) . 2_565
O11 La1 O4 106.42(7) . 2_565
O4 La1 O4 72.72(5) . 2_565
O2 La1 O4 137.33(4) . 2_565
O10 La1 O4 120.18(6) . 2_565
O5 La1 O4 49.16(4) 2_565 2_565
O1 La1 O4 161.15(5) . 2_565
O8 La1 C1 106.32(6) 2_565 .
O7 La1 C1 98.86(5) . .
O11 La1 C1 91.57(7) . .
O4 La1 C1 90.00(5) . .
O2 La1 C1 25.64(5) . .
O10 La1 C1 68.18(6) . .
O5 La1 C1 144.32(5) 2_565 .
O1 La1 C1 25.24(5) . .
O4 La1 C1 161.42(5) 2_565 .
O8 La1 C11 88.26(6) 2_565 2_565
O7 La1 C11 71.37(5) . 2_565
O11 La1 C11 90.37(7) . 2_565
O4 La1 C11 96.87(5) . 2_565
O2 La1 C11 145.94(5) . 2_565
O10 La1 C11 98.26(6) . 2_565
O5 La1 C11 24.28(5) 2_565 2_565
O1 La1 C11 161.39(5) . 2_565
O4 La1 C11 24.88(5) 2_565 2_565
C1 La1 C11 165.29(6) . 2_565
O8 La1 La1 68.35(4) 2_565 2_565
O7 La1 La1 65.27(4) . 2_565
O11 La1 La1 132.19(6) . 2_565
O4 La1 La1 37.46(3) . 2_565
O2 La1 La1 107.78(3) . 2_565
O10 La1 La1 139.61(4) . 2_565
O5 La1 La1 83.59(3) 2_565 2_565
O1 La1 La1 133.58(4) . 2_565
O4 La1 La1 35.26(3) 2_565 2_565
C1 La1 La1 127.14(4) . 2_565
C11 La1 La1 59.63(4) 2_565 2_565
C11 O4 La1 155.42(14) . .
C11 O4 La1 92.74(12) . 2_565
La1 O4 La1 107.28(5) . 2_565
C1 O1 La1 90.87(12) . .
C1 O2 La1 94.16(11) . .
C21 O7 La1 142.70(13) . .
La1 O10 H5 120(2) . .
La1 O10 H11 126(2) . .
H5 O10 H11 110(3) . .
C21 O8 La1 137.49(13) . 2_565
La1 O11 H4 130(2) . .
La1 O11 H6 122(3) . .
H4 O11 H6 108(3) . .
C11 O5 La1 96.06(13) . 2_565
C24 N3 C25 125.38(17) . .
C24 N3 H3 117.3 . .
C25 N3 H3 117.3 . .
C4 N1 C5 125.46(18) . .
C4 N1 H1 117.3 . .
C5 N1 H1 117.3 . .
C14 N2 C15 124.96(19) . .
C14 N2 H2 117.5 . .
C15 N2 H2 117.5 . .
O5 C11 O4 122.0(2) . .
O5 C11 C12 119.99(18) . .
O4 C11 C12 117.97(17) . .
O5 C11 La1 59.66(11) . 2_565
O4 C11 La1 62.38(11) . 2_565
C12 C11 La1 179.26(15) . 2_565
C5 C6 C7 117.69(19) . .
C5 C6 C2 116.82(18) . .
C7 C6 C2 125.45(19) . .
O7 C21 O8 125.58(18) . .
O7 C21 C22 118.19(17) . .
O8 C21 C22 116.22(18) . .
O1 C1 O2 121.23(18) . .
O1 C1 C2 120.24(18) . .
O2 C1 C2 118.44(17) . .
O1 C1 La1 63.89(11) . .
O2 C1 La1 60.20(10) . .
C2 C1 La1 159.44(14) . .
C3 C2 C6 121.10(19) . .
C3 C2 C1 117.80(19) . .
C6 C2 C1 121.06(17) . .
N3 C25 C30 119.26(18) . .
N3 C25 C26 119.69(18) . .
C30 C25 C26 121.03(19) . .
C12 C13 C14 122.3(2) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C22 C23 C24 122.46(19) . .
C22 C23 H23 118.8 . .
C24 C23 H23 118.8 . .
C23 C22 C26 120.07(18) . .
C23 C22 C21 117.09(18) . .
C26 C22 C21 122.81(17) . .
C13 C12 C16 120.5(2) . .
C13 C12 C11 119.16(19) . .
C16 C12 C11 120.33(19) . .
C15 C16 C17 118.3(2) . .
C15 C16 C12 117.4(2) . .
C17 C16 C12 124.3(2) . .
C27 C26 C25 117.24(18) . .
C27 C26 C22 125.96(18) . .
C25 C26 C22 116.80(17) . .
O9 C24 N3 120.05(19) . .
O9 C24 C23 124.6(2) . .
N3 C24 C23 115.32(18) . .
O3 C4 N1 120.1(2) . .
O3 C4 C3 124.6(2) . .
N1 C4 C3 115.24(18) . .
C29 C30 C25 119.8(2) . .
C29 C30 H30 120.1 . .
C25 C30 H30 120.1 . .
N1 C5 C10 119.60(19) . .
N1 C5 C6 119.36(19) . .
C10 C5 C6 121.04(19) . .
C28 C27 C26 121.20(19) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
O6 C14 N2 121.0(2) . .
O6 C14 C13 123.7(2) . .
N2 C14 C13 115.3(2) . .
C9 C10 C5 119.6(2) . .
C9 C10 H10 120.2 . .
C5 C10 H10 120.2 . .
C27 C28 C29 120.6(2) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C8 C7 C6 120.9(2) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
N2 C15 C20 119.9(2) . .
N2 C15 C16 119.52(19) . .
C20 C15 C16 120.6(2) . .
C2 C3 C4 121.8(2) . .
C2 C3 H3A 119.1 . .
C4 C3 H3A 119.1 . .
C10 C9 C8 120.4(2) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C30 C29 C28 120.2(2) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C17 C18 C19 120.3(3) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C7 C8 C9 120.3(2) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C18 C17 C16 120.4(2) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C19 C20 C15 120.0(2) . .
C19 C20 H20 120.0 . .
C15 C20 H20 120.0 . .
C20 C19 C18 120.4(2) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C31 N4 C32 119.5(3) . .
C31 N4 C33 122.2(3) . .
C32 N4 C33 118.1(3) . .
H12 O13 H14 110(4) . .
O12 C31 N4 126.9(3) . .
O12 C31 H31 116.6 . .
N4 C31 H31 116.6 . .
N4 C33 H33A 109.5 . .
N4 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N4 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N4 C32 H32A 109.5 . .
N4 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N4 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O8 2.4846(15) 2_565
La1 O7 2.4957(14) .
La1 O11 2.5147(18) .
La1 O4 2.5314(14) .
La1 O2 2.5482(14) .
La1 O10 2.5965(17) .
La1 O5 2.6093(17) 2_565
La1 O1 2.6302(16) .
La1 O4 2.6669(14) 2_565
La1 C1 2.929(2) .
La1 C11 3.006(2) 2_565
La1 La1 4.1869(9) 2_565
O4 C11 1.266(2) .
O4 La1 2.6669(14) 2_565
O1 C1 1.249(2) .
O2 C1 1.271(2) .
O7 C21 1.248(2) .
O10 H5 0.75(3) .
O10 H11 0.82(3) .
O6 C14 1.243(3) .
O9 C24 1.251(3) .
O8 C21 1.260(2) .
O8 La1 2.4846(15) 2_565
O3 C4 1.251(3) .
O11 H4 0.80(3) .
O11 H6 0.79(4) .
O5 C11 1.243(2) .
O5 La1 2.6093(17) 2_565
N3 C24 1.345(3) .
N3 C25 1.377(3) .
N3 H3 0.8600 .
N1 C4 1.353(3) .
N1 C5 1.383(3) .
N1 H1 0.8600 .
N2 C14 1.359(3) .
N2 C15 1.381(3) .
N2 H2 0.8600 .
C11 C12 1.508(3) .
C11 La1 3.006(2) 2_565
C6 C5 1.405(3) .
C6 C7 1.408(3) .
C6 C2 1.448(3) .
C21 C22 1.528(3) .
C1 C2 1.505(3) .
C2 C3 1.347(3) .
C25 C30 1.401(3) .
C25 C26 1.413(3) .
C13 C12 1.348(3) .
C13 C14 1.444(3) .
C13 H13 0.9300 .
C23 C22 1.351(3) .
C23 C24 1.449(3) .
C23 H23 0.9300 .
C22 C26 1.455(3) .
C12 C16 1.444(3) .
C16 C15 1.401(3) .
C16 C17 1.405(3) .
C26 C27 1.406(3) .
C4 C3 1.450(3) .
C30 C29 1.369(3) .
C30 H30 0.9300 .
C5 C10 1.398(3) .
C27 C28 1.373(3) .
C27 H27 0.9300 .
C10 C9 1.368(3) .
C10 H10 0.9300 .
C28 C29 1.392(3) .
C28 H28 0.9300 .
C7 C8 1.372(3) .
C7 H7 0.9300 .
C15 C20 1.397(3) .
C3 H3A 0.9300 .
C9 C8 1.396(3) .
C9 H9 0.9300 .
C29 H29 0.9300 .
C18 C17 1.379(3) .
C18 C19 1.392(4) .
C18 H18 0.9300 .
C8 H8 0.9300 .
C17 H17 0.9300 .
C20 C19 1.365(4) .
C20 H20 0.9300 .
C19 H19 0.9300 .
N4 C31 1.305(4) .
N4 C32 1.436(4) .
N4 C33 1.448(4) .
O12 C31 1.229(4) .
O13 H12 0.82(5) .
O13 H14 0.74(4) .
C31 H31 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
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
N3 H3 O2 0.86 1.92 2.768(2) 167.7 2_665
N1 H1 O6 0.86 1.91 2.762(2) 172.3 2_676
O10 H5 O3 0.75(3) 2.07(3) 2.814(3) 172(3) 2_666
O10 H11 O9 0.82(3) 2.17(4) 2.984(3) 173(3) 2_665
O11 H4 O12 0.80(3) 2.10(3) 2.871(3) 161(3) .
O11 H6 O13 0.79(4) 1.89(4) 2.672(4) 174(4) 2_666
O13 H12 O9 0.82(5) 1.89(5) 2.693(3) 168(5) 2_665
O13 H14 O12 0.74(4) 2.14(4) 2.837(4) 159(4) 1_655
