#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:06:08 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177751 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/38/7223893.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_7223893
loop_
_publ_author_name
'Karmakar, Anirban'
'Hazra, Susanta'
'Guedes da Silva, M. Fátima C.'
'Paul, Anup'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Nanoporous lanthanide metal--organic frameworks as efficient
 heterogeneous catalysts for the Henry reaction
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1337
_journal_paper_doi               10.1039/C5CE01456E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C36 H35 La N4 O13'
_chemical_formula_weight         870.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-05 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.801(5)
_cell_angle_beta                 103.133(4)
_cell_angle_gamma                97.661(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8229(2)
_cell_length_b                   11.4914(2)
_cell_length_c                   16.3886(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1772.97(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6403
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.570
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.612
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6403
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0658P)²+22.1214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5681
_reflns_number_total             6403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01456e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7223893--7223897.cif.'
_cod_database_code               7223893
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.872
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
La1 La 0.47060(4) 0.11730(3) 0.68015(2) 0.01563(14) Uani 1 1 d . .
C1 C 0.4821(8) 0.2585(6) 0.8811(5) 0.0215(16) Uani 1 1 d . .
C2 C 0.4664(8) 0.2026(6) 0.9584(4) 0.0196(15) Uani 1 1 d . .
C3 C 0.5651(9) 0.2416(7) 1.0356(5) 0.0250(17) Uani 1 1 d . .
H3 H 0.6362 0.3056 1.0400 0.030 Uiso 1 1 calc R U
C4 C 0.5547(8) 0.1836(6) 1.1041(4) 0.0217(16) Uani 1 1 d . .
H4 H 0.6204 0.2086 1.1552 0.026 Uiso 1 1 calc R U
C5 C 0.4489(8) 0.0883(6) 1.0995(4) 0.0194(15) Uani 1 1 d . .
C6 C 0.3434(8) 0.0535(6) 1.0231(4) 0.0195(15) Uani 1 1 d . .
C7 C 0.3557(8) 0.1106(6) 0.9528(5) 0.0219(16) Uani 1 1 d . .
H7 H 0.2895 0.0871 0.9017 0.026 Uiso 1 1 calc R U
C8 C 0.4551(8) 0.0238(6) 1.1763(5) 0.0235(16) Uani 1 1 d . .
C11 C 0.1172(9) -0.0778(7) 0.9568(5) 0.0271(17) Uani 1 1 d . .
C12 C 0.0229(5) -0.1832(4) 0.9704(4) 0.035 Uiso 1 1 d G U
C13 C 0.0715(5) -0.2593(5) 1.0280(3) 0.0311(18) Uani 1 1 d G .
H13 H 0.1634 -0.2425 1.0616 0.037 Uiso 1 1 calc R U
C14 C -0.0172(6) -0.3607(4) 1.0355(3) 0.043(2) Uani 1 1 d G .
H14 H 0.0153 -0.4117 1.0740 0.052 Uiso 1 1 calc R U
C15 C -0.1545(6) -0.3858(4) 0.9853(4) 0.042(2) Uani 1 1 d G .
H15 H -0.2139 -0.4537 0.9902 0.050 Uiso 1 1 calc R U
C16 C -0.2031(4) -0.3096(5) 0.9276(3) 0.038(2) Uani 1 1 d G .
H16 H -0.2950 -0.3265 0.8940 0.046 Uiso 1 1 calc R U
C17 C -0.1144(5) -0.2083(4) 0.9202(3) 0.0317(19) Uani 1 1 d G .
H17 H -0.1469 -0.1573 0.8816 0.038 Uiso 1 1 calc R U
C21 C 0.6354(8) 0.4172(6) 0.7155(5) 0.0210(15) Uani 1 1 d . .
C22 C 0.6482(8) 0.5017(6) 0.6519(4) 0.0192(15) Uani 1 1 d . .
C23 C 0.6156(8) 0.6159(6) 0.6665(5) 0.0225(16) Uani 1 1 d . .
H23 H 0.5964 0.6415 0.7175 0.027 Uiso 1 1 calc R U
C24 C 0.6125(8) 0.6890(7) 0.6039(5) 0.0222(16) Uani 1 1 d . .
H24 H 0.5882 0.7638 0.6128 0.027 Uiso 1 1 calc R U
C25 C 0.6443(8) 0.6550(6) 0.5282(4) 0.0173(14) Uani 1 1 d . .
C26 C 0.6835(8) 0.5420(6) 0.5147(4) 0.0191(15) Uani 1 1 d . .
C27 C 0.6833(8) 0.4655(6) 0.5770(5) 0.0218(16) Uani 1 1 d . .
H27 H 0.7066 0.3903 0.5683 0.026 Uiso 1 1 calc R U
C28 C 0.6259(7) 0.7382(6) 0.4615(4) 0.0155(14) Uani 1 1 d . .
C31 C 0.7498(8) 0.4065(7) 0.4064(5) 0.0255(17) Uani 1 1 d . .
C32 C 0.7844(9) 0.4123(7) 0.3217(5) 0.0280(18) Uani 1 1 d . .
C33 C 0.7225(10) 0.4813(8) 0.2637(5) 0.0333(19) Uani 1 1 d . .
H33 H 0.6541 0.5243 0.2754 0.040 Uiso 1 1 calc R U
C34 C 0.7617(11) 0.4869(8) 0.1875(5) 0.038(2) Uani 1 1 d . .
H34 H 0.7203 0.5340 0.1485 0.046 Uiso 1 1 calc R U
C35 C 0.8620(11) 0.4224(8) 0.1702(6) 0.044(2) Uani 1 1 d . .
H35 H 0.8893 0.4264 0.1196 0.053 Uiso 1 1 calc R U
C36 C 0.9216(15) 0.3522(11) 0.2272(7) 0.064(4) Uani 1 1 d . .
H36 H 0.9899 0.3088 0.2158 0.076 Uiso 1 1 calc R U
C37 C 0.8800(14) 0.3461(11) 0.3017(7) 0.062(4) Uani 1 1 d . .
H37 H 0.9179 0.2957 0.3392 0.074 Uiso 1 1 calc R U
C40 C 0.1287(9) -0.0009(8) 0.6876(6) 0.035(2) Uani 1 1 d . .
H40 H 0.1552 0.0158 0.7460 0.043 Uiso 1 1 calc R U
C41 C -0.0451(11) -0.1101(10) 0.5635(6) 0.051(3) Uani 1 1 d . .
H41A H -0.0726 -0.1944 0.5551 0.077 Uiso 1 1 calc R U
H41B H 0.0299 -0.0889 0.5362 0.077 Uiso 1 1 calc R U
H41C H -0.1247 -0.0731 0.5398 0.077 Uiso 1 1 calc R U
C42 C -0.0959(11) -0.1086(9) 0.7038(6) 0.046(2) Uani 1 1 d . .
H42A H -0.1175 -0.1933 0.6966 0.068 Uiso 1 1 calc R U
H42B H -0.1815 -0.0760 0.6860 0.068 Uiso 1 1 calc R U
H42C H -0.0535 -0.0810 0.7621 0.068 Uiso 1 1 calc R U
C50 C 0.7812(9) 0.1487(8) 0.6159(6) 0.0330(19) Uani 1 1 d . .
H50 H 0.7652 0.1563 0.5585 0.040 Uiso 1 1 calc R U
C51 C 0.9320(13) 0.2132(11) 0.7588(7) 0.061(3) Uani 1 1 d . .
H51A H 1.0311 0.2118 0.7805 0.091 Uiso 1 1 calc R U
H51B H 0.8779 0.1457 0.7735 0.091 Uiso 1 1 calc R U
H51C H 0.9073 0.2842 0.7829 0.091 Uiso 1 1 calc R U
C52 C 1.0000(12) 0.2858(11) 0.6342(9) 0.063(3) Uani 1 1 d . .
H52A H 1.0894 0.2576 0.6452 0.095 Uiso 1 1 calc R U
H52B H 1.0119 0.3648 0.6618 0.095 Uiso 1 1 calc R U
H52C H 0.9653 0.2856 0.5745 0.095 Uiso 1 1 calc R U
H30A H 0.464(13) -0.107(12) 0.550(7) 0.095 Uiso 1 1 d D U
H30C H 0.371(13) -0.141(7) 0.591(9) 0.095 Uiso 1 1 d D U
N1 N 0.2346(7) -0.0390(6) 1.0202(4) 0.0242(14) Uani 1 1 d . .
H1 H 0.2427 -0.0763 1.0640 0.029 Uiso 1 1 calc R U
N2 N 0.7200(7) 0.5108(5) 0.4383(4) 0.0240(14) Uani 1 1 d . .
H2 H 0.7241 0.5667 0.4067 0.029 Uiso 1 1 calc R U
N40 N 0.0033(8) -0.0708(7) 0.6524(5) 0.0392(18) Uani 1 1 d . .
N50 N 0.9006(8) 0.2101(7) 0.6656(5) 0.0433(19) Uani 1 1 d . .
O1 O 0.4113(6) 0.2172(5) 0.8091(3) 0.0238(11) Uani 1 1 d . .
O2 O 0.5812(6) 0.3466(5) 0.8958(3) 0.0323(13) Uani 1 1 d . U
O3 O 0.3638(6) -0.0631(5) 1.1783(3) 0.0260(12) Uani 1 1 d . .
O4 O 0.5631(7) 0.0560(5) 1.2377(3) 0.0363(15) Uani 1 1 d . .
O5 O 0.0864(7) -0.0297(6) 0.8931(4) 0.0471(18) Uani 1 1 d . .
O11 O 0.6369(6) 0.3103(4) 0.6979(3) 0.0248(12) Uani 1 1 d . .
O12 O 0.6230(7) 0.4655(5) 0.7857(3) 0.0369(15) Uani 1 1 d . U
H12 H 0.6168 0.4151 0.8178 0.055 Uiso 1 1 calc R U
O13 O 0.6639(6) 0.7176(5) 0.3936(3) 0.0237(11) Uani 1 1 d . .
O14 O 0.5690(6) 0.8284(4) 0.4737(3) 0.0248(12) Uani 1 1 d . .
O15 O 0.7533(7) 0.3185(5) 0.4428(4) 0.0395(15) Uani 1 1 d . .
O30 O 0.4174(7) -0.0776(5) 0.5817(4) 0.0332(14) Uani 1 1 d D .
O40 O 0.2095(6) 0.0418(6) 0.6470(4) 0.0368(14) Uani 1 1 d . .
O50 O 0.6901(6) 0.0831(5) 0.6382(4) 0.0342(14) Uani 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
O50 La1 O40 141.9(2) . .
O50 La1 O11 69.92(19) . .
O40 La1 O11 139.53(19) . .
O50 La1 O4 100.0(2) . 2_657
O40 La1 O4 72.8(2) . 2_657
O11 La1 O4 137.70(18) . 2_657
O50 La1 O1 135.81(19) . .
O40 La1 O1 80.65(19) . .
O11 La1 O1 81.33(17) . .
O4 La1 O1 79.14(19) 2_657 .
O50 La1 O30 71.6(2) . .
O40 La1 O30 70.9(2) . .
O11 La1 O30 135.93(18) . .
O4 La1 O30 69.73(19) 2_657 .
O1 La1 O30 142.61(18) . .
O50 La1 O14 75.84(19) . 2_666
O40 La1 O14 87.17(19) . 2_666
O11 La1 O14 77.64(17) . 2_666
O4 La1 O14 141.57(17) 2_657 2_666
O1 La1 O14 130.45(16) . 2_666
O30 La1 O14 72.85(17) . 2_666
O50 La1 O13 116.25(18) . 2_666
O40 La1 O13 72.43(18) . 2_666
O11 La1 O13 69.27(17) . 2_666
O4 La1 O13 142.37(19) 2_657 2_666
O1 La1 O13 81.53(16) . 2_666
O30 La1 O13 111.10(19) . 2_666
O14 La1 O13 49.11(16) 2_666 2_666
O50 La1 O3 76.26(18) . 2_657
O40 La1 O3 118.52(17) . 2_657
O11 La1 O3 88.13(16) . 2_657
O4 La1 O3 49.91(17) 2_657 2_657
O1 La1 O3 69.80(17) . 2_657
O30 La1 O3 102.86(19) . 2_657
O14 La1 O3 151.64(17) 2_666 2_657
O13 La1 O3 145.96(16) 2_666 2_657
O50 La1 C8 89.7(2) . 2_657
O40 La1 C8 95.0(2) . 2_657
O11 La1 C8 112.67(19) . 2_657
O4 La1 C8 25.1(2) 2_657 2_657
O1 La1 C8 70.95(19) . 2_657
O30 La1 C8 87.6(2) . 2_657
O14 La1 C8 158.42(19) 2_666 2_657
O13 La1 C8 151.41(18) 2_666 2_657
O3 La1 C8 24.98(19) 2_657 2_657
O50 La1 C28 94.75(19) . 2_666
O40 La1 C28 81.30(18) . 2_666
O11 La1 C28 69.33(18) . 2_666
O4 La1 C28 152.52(19) 2_657 2_666
O1 La1 C28 105.87(17) . 2_666
O30 La1 C28 93.53(19) . 2_666
O14 La1 C28 24.58(17) 2_666 2_666
O13 La1 C28 24.77(17) 2_666 2_666
O3 La1 C28 157.46(17) 2_657 2_666
C8 La1 C28 175.6(2) 2_657 2_666
O1 C1 O2 123.6(7) . .
O1 C1 C2 122.7(7) . .
O2 C1 C2 113.5(7) . .
C7 C2 C3 120.6(6) . .
C7 C2 C1 119.7(7) . .
C3 C2 C1 119.7(7) . .
C4 C3 C2 118.8(7) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 121.9(7) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C4 C5 C6 119.5(6) . .
C4 C5 C8 117.5(7) . .
C6 C5 C8 123.0(6) . .
N1 C6 C7 122.3(7) . .
N1 C6 C5 119.0(6) . .
C7 C6 C5 118.6(7) . .
C6 C7 C2 120.5(7) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
O4 C8 O3 120.9(6) . .
O4 C8 C5 116.8(6) . .
O3 C8 C5 122.1(7) . .
O4 C8 La1 57.0(4) . 2_657
O3 C8 La1 64.4(4) . 2_657
C5 C8 La1 166.8(5) . 2_657
O5 C11 N1 123.6(8) . .
O5 C11 C12 120.6(7) . .
N1 C11 C12 115.7(6) . .
C13 C12 C17 120.0 . .
C13 C12 C11 121.6(4) . .
C17 C12 C11 118.3(4) . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C12 120.0 . .
C16 C17 H17 120.0 . .
C12 C17 H17 120.0 . .
O11 C21 O12 125.4(7) . .
O11 C21 C22 120.5(6) . .
O12 C21 C22 114.1(6) . .
C23 C22 C27 120.5(7) . .
C23 C22 C21 118.8(6) . .
C27 C22 C21 120.6(7) . .
C24 C23 C22 118.7(7) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C23 C24 C25 122.2(7) . .
C23 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C24 C25 C26 119.3(6) . .
C24 C25 C28 117.5(6) . .
C26 C25 C28 123.1(6) . .
C27 C26 N2 122.7(7) . .
C27 C26 C25 119.1(7) . .
N2 C26 C25 118.2(6) . .
C22 C27 C26 120.1(7) . .
C22 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
O13 C28 O14 120.1(6) . .
O13 C28 C25 121.0(6) . .
O14 C28 C25 118.9(6) . .
O13 C28 La1 62.0(4) . 2_666
O14 C28 La1 59.0(3) . 2_666
C25 C28 La1 168.8(5) . 2_666
O15 C31 N2 124.4(7) . .
O15 C31 C32 122.8(7) . .
N2 C31 C32 112.8(6) . .
C37 C32 C33 118.9(8) . .
C37 C32 C31 118.6(8) . .
C33 C32 C31 122.4(7) . .
C32 C33 C34 120.3(9) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C35 C34 C33 119.6(9) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C36 C35 C34 120.0(9) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 119.7(10) . .
C35 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
C32 C37 C36 121.4(10) . .
C32 C37 H37 119.3 . .
C36 C37 H37 119.3 . .
O40 C40 N40 123.9(9) . .
O40 C40 H40 118.0 . .
N40 C40 H40 118.0 . .
N40 C41 H41A 109.5 . .
N40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N40 C42 H42A 109.5 . .
N40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O50 C50 N50 126.6(9) . .
O50 C50 H50 116.7 . .
N50 C50 H50 116.7 . .
N50 C51 H51A 109.5 . .
N50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N50 C52 H52A 109.5 . .
N50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C11 N1 C6 128.2(6) . .
C11 N1 H1 115.9 . .
C6 N1 H1 115.9 . .
C31 N2 C26 130.4(6) . .
C31 N2 H2 114.8 . .
C26 N2 H2 114.8 . .
C40 N40 C41 123.4(8) . .
C40 N40 C42 121.2(8) . .
C41 N40 C42 115.3(8) . .
C50 N50 C52 122.8(9) . .
C50 N50 C51 121.6(9) . .
C52 N50 C51 115.3(9) . .
C1 O1 La1 133.8(5) . .
C8 O3 La1 90.6(4) . 2_657
C8 O4 La1 97.9(4) . 2_657
C21 O11 La1 138.1(5) . .
C21 O12 H12 109.5 . .
C28 O13 La1 93.2(4) . 2_666
C28 O14 La1 96.4(4) . 2_666
La1 O30 H30A 131(10) . .
La1 O30 H30C 124(10) . .
H30A O30 H30C 99(10) . .
C40 O40 La1 134.4(6) . .
C50 O50 La1 132.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O50 2.476(6) .
La1 O40 2.514(6) .
La1 O11 2.527(5) .
La1 O4 2.523(5) 2_657
La1 O1 2.541(5) .
La1 O30 2.567(5) .
La1 O14 2.604(5) 2_666
La1 O13 2.670(5) 2_666
La1 O3 2.686(5) 2_657
La1 C8 2.978(7) 2_657
La1 C28 3.019(7) 2_666
C1 O1 1.244(9) .
C1 O2 1.273(9) .
C1 C2 1.496(9) .
C2 C7 1.392(10) .
C2 C3 1.405(11) .
C3 C4 1.370(10) .
C3 H3 0.9300 .
C4 C5 1.390(10) .
C4 H4 0.9300 .
C5 C6 1.419(10) .
C5 C8 1.506(9) .
C6 N1 1.393(10) .
C6 C7 1.395(10) .
C7 H7 0.9300 .
C8 O4 1.274(10) .
C8 O3 1.258(9) .
C8 La1 2.978(7) 2_657
C11 O5 1.219(10) .
C11 N1 1.360(10) .
C11 C12 1.487(9) .
C12 C13 1.3900 .
C12 C17 1.3900 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 C17 1.3900 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C21 O11 1.241(9) .
C21 O12 1.273(9) .
C21 C22 1.498(10) .
C22 C23 1.406(10) .
C22 C27 1.394(10) .
C23 C24 1.377(10) .
C23 H23 0.9300 .
C24 C25 1.385(10) .
C24 H24 0.9300 .
C25 C26 1.416(10) .
C25 C28 1.507(9) .
C26 C27 1.402(10) .
C26 N2 1.411(9) .
C27 H27 0.9300 .
C28 O13 1.267(8) .
C28 O14 1.264(9) .
C28 La1 3.019(7) 2_666
C31 O15 1.217(9) .
C31 N2 1.361(10) .
C31 C32 1.508(11) .
C32 C37 1.362(13) .
C32 C33 1.376(12) .
C33 C34 1.392(12) .
C33 H33 0.9300 .
C34 C35 1.374(14) .
C34 H34 0.9300 .
C35 C36 1.368(15) .
C35 H35 0.9300 .
C36 C37 1.377(14) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C40 O40 1.226(11) .
C40 N40 1.353(12) .
C40 H40 0.9300 .
C41 N40 1.440(12) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 N40 1.472(12) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C50 O50 1.232(10) .
C50 N50 1.337(12) .
C50 H50 0.9300 .
C51 N50 1.485(13) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 N50 1.433(13) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
N1 H1 0.8600 .
N2 H2 0.8600 .
O3 La1 2.686(5) 2_657
O4 La1 2.523(5) 2_657
O12 H12 0.8200 .
O13 La1 2.670(5) 2_666
O14 La1 2.604(5) 2_666
O30 H30A 0.85(2) .
O30 H30C 0.85(2) .
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
O30 H30C O15 0.85(2) 2.19(6) 2.985(8) 156(14) 2_656
O30 H30A O14 0.85(2) 1.95(2) 2.797(8) 178(15) 1_545
O12 H12 O2 0.82 1.64 2.427(7) 161.6 .
N2 H2 O13 0.86 1.92 2.635(8) 139.9 .
N1 H1 O3 0.86 1.96 2.668(8) 138.9 .
