#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:50:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180358 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202717.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_7202717
loop_
_publ_author_name
'Hendrik Bußkamp'
'Glen B. Deacon'
'Matthias Hilder'
'Peter C. Junk'
'Ulrich H. Kynast'
'Winnie W. Lee'
'David R. Turner'
_publ_section_title
;
 Structural variations in rare earth benzoate complexes : Part I.
 Lanthanum
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              394
_journal_paper_doi               10.1039/b700980a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C30 H36 La1 N1 O11, C3 H7 N1 O1'
_chemical_formula_sum            'C33 H43 La N2 O12'
_chemical_formula_weight         798.60
_chemical_name_common
;((aqua)(dimethylformamide)tris(4-
ethoxybenzoato)lanthanum(iii))
;
_chemical_name_systematic
;
[(aqua)(dimethylformamide)tris(4-ethoxybenzoato)lanthanum(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.326(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5323(2)
_cell_length_b                   33.7471(6)
_cell_length_c                   9.5791(3)
_cell_measurement_temperature    123(2)
_cell_volume                     3612.08(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            28151
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8123
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0371
_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)+(0.0441P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                5040
_reflns_number_total             8123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700980a.txt
_cod_data_source_block           hb24dmf
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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        3612.08(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7202717
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.044164(14) 0.000066(6) 0.797661(17) 0.01215(7) Uani 1 1 d . . .
O1 O 0.21246(19) -0.04559(7) 0.9276(2) 0.0206(6) Uani 1 1 d . . .
N1 N 0.3684(2) 0.06546(9) 0.6699(3) 0.0201(7) Uani 1 1 d . . .
C1 C 0.1865(3) -0.04940(11) 1.0478(3) 0.0163(8) Uani 1 1 d . . .
H1O H -0.172(4) -0.0041(11) 0.5131(10) 0.061(15) Uiso 1 1 d D . .
O2 O 0.11939(18) -0.02455(7) 1.0907(2) 0.0171(5) Uani 1 1 d . . .
N2 N -0.4660(2) -0.05660(10) 0.8145(3) 0.0256(8) Uani 1 1 d . . .
C2 C 0.2342(3) -0.08447(11) 1.1380(3) 0.0147(7) Uani 1 1 d . . .
H2O H -0.2179(16) -0.0212(10) 0.613(4) 0.039(12) Uiso 1 1 d D . .
O3 O 0.3498(2) -0.18753(8) 1.3686(2) 0.0298(6) Uani 1 1 d . . .
C3 C 0.2857(3) -0.11596(11) 1.0808(3) 0.0190(8) Uani 1 1 d . . .
H3 H 0.2939 -0.1142 0.9847 0.023 Uiso 1 1 calc R . .
O4 O 0.12636(19) 0.05890(7) 0.9467(2) 0.0209(6) Uani 1 1 d . . .
C4 C 0.3246(3) -0.14933(12) 1.1590(4) 0.0250(9) Uani 1 1 d . . .
H4 H 0.3593 -0.1704 1.1172 0.030 Uiso 1 1 calc R . .
O5 O 0.05897(19) 0.06100(7) 1.1476(2) 0.0189(6) Uani 1 1 d . . .
C5 C 0.3135(3) -0.15245(11) 1.2999(4) 0.0219(8) Uani 1 1 d . . .
O6 O 0.3135(2) 0.22751(8) 1.2056(3) 0.0342(7) Uani 1 1 d . . .
C6 C 0.2672(3) -0.12097(11) 1.3617(4) 0.0220(8) Uani 1 1 d . . .
H6 H 0.2627 -0.1223 1.4593 0.026 Uiso 1 1 calc R . .
O7 O 0.09342(19) -0.04146(7) 0.6050(2) 0.0188(6) Uani 1 1 d . . .
C7 C 0.2273(3) -0.08740(11) 1.2799(4) 0.0222(8) Uani 1 1 d . . .
H7 H 0.1946 -0.0660 1.3222 0.027 Uiso 1 1 calc R . .
O8 O -0.00887(19) -0.05525(7) 0.3801(2) 0.0182(5) Uani 1 1 d . . .
C8 C 0.3248(4) -0.19384(14) 1.5062(4) 0.0414(12) Uani 1 1 d . . .
H8A H 0.2396 -0.1880 1.5005 0.050 Uiso 1 1 calc R . .
H8B H 0.3747 -0.1760 1.5790 0.050 Uiso 1 1 calc R . .
O9 O 0.0528(2) -0.22855(8) 0.6444(2) 0.0287(6) Uani 1 1 d . . .
C9 C 0.3521(4) -0.23635(15) 1.5487(5) 0.0632(16) Uani 1 1 d . . .
H9A H 0.3061 -0.2538 1.4731 0.095 Uiso 1 1 calc R . .
H9B H 0.3302 -0.2417 1.6394 0.095 Uiso 1 1 calc R . .
H9C H 0.4378 -0.2413 1.5612 0.095 Uiso 1 1 calc R . .
O10 O -0.1511(2) -0.00986(8) 0.6055(2) 0.0208(6) Uani 1 1 d D . .
C10 C 0.1151(3) 0.07522(11) 1.0614(4) 0.0170(8) Uani 1 1 d . . .
O11 O 0.24827(19) 0.02095(8) 0.7431(2) 0.0214(6) Uani 1 1 d . . .
C11 C 0.1745(3) 0.11466(10) 1.0997(3) 0.0171(8) Uani 1 1 d . . .
O12 O -0.3577(2) -0.04228(9) 0.6525(3) 0.0383(8) Uani 1 1 d . . .
C12 C 0.1725(3) 0.13305(11) 1.2292(3) 0.0224(8) Uani 1 1 d . . .
H12 H 0.1372 0.1199 1.2961 0.027 Uiso 1 1 calc R . .
C13 C 0.2211(3) 0.17012(11) 1.2610(4) 0.0247(9) Uani 1 1 d . . .
H13 H 0.2190 0.1823 1.3497 0.030 Uiso 1 1 calc R . .
C14 C 0.2732(3) 0.18982(12) 1.1659(4) 0.0254(9) Uani 1 1 d . . .
C15 C 0.2814(3) 0.17127(12) 1.0390(4) 0.0276(9) Uani 1 1 d . . .
H15 H 0.3206 0.1840 0.9748 0.033 Uiso 1 1 calc R . .
C16 C 0.2312(3) 0.13382(12) 1.0075(4) 0.0233(9) Uani 1 1 d . . .
H16 H 0.2360 0.1211 0.9206 0.028 Uiso 1 1 calc R . .
C17 C 0.3624(3) 0.25001(12) 1.1069(4) 0.0331(10) Uani 1 1 d . . .
H17A H 0.3079 0.2491 1.0093 0.040 Uiso 1 1 calc R . .
H17B H 0.4409 0.2390 1.1020 0.040 Uiso 1 1 calc R . .
C18 C 0.3768(3) 0.29173(12) 1.1611(4) 0.0366(10) Uani 1 1 d . . .
H18A H 0.2980 0.3030 1.1587 0.055 Uiso 1 1 calc R . .
H18B H 0.4156 0.3076 1.0997 0.055 Uiso 1 1 calc R . .
H18C H 0.4263 0.2920 1.2603 0.055 Uiso 1 1 calc R . .
C19 C 0.0409(3) -0.06526(11) 0.5071(3) 0.0150(8) Uani 1 1 d . . .
C20 C 0.0411(3) -0.10841(11) 0.5435(3) 0.0151(8) Uani 1 1 d . . .
C21 C 0.1006(3) -0.12272(11) 0.6803(3) 0.0194(8) Uani 1 1 d . . .
H21 H 0.1397 -0.1047 0.7528 0.023 Uiso 1 1 calc R . .
C22 C 0.1026(3) -0.16255(11) 0.7100(4) 0.0234(9) Uani 1 1 d . . .
H22 H 0.1444 -0.1718 0.8024 0.028 Uiso 1 1 calc R . .
C23 C 0.0443(3) -0.18951(11) 0.6066(4) 0.0202(8) Uani 1 1 d . . .
C24 C -0.0168(3) -0.17578(11) 0.4708(4) 0.0214(9) Uani 1 1 d . . .
H24 H -0.0586 -0.1938 0.3999 0.026 Uiso 1 1 calc R . .
C25 C -0.0161(3) -0.13593(11) 0.4407(4) 0.0196(8) Uani 1 1 d . . .
H25 H -0.0557 -0.1269 0.3471 0.023 Uiso 1 1 calc R . .
C26 C 0.0057(3) -0.25756(12) 0.5339(4) 0.0305(10) Uani 1 1 d . . .
H26A H 0.0404 -0.2534 0.4503 0.037 Uiso 1 1 calc R . .
H26B H -0.0823 -0.2549 0.5007 0.037 Uiso 1 1 calc R . .
C27 C 0.0373(4) -0.29788(13) 0.5953(4) 0.0418(11) Uani 1 1 d . . .
H27A H 0.1244 -0.3000 0.6314 0.063 Uiso 1 1 calc R . .
H27B H 0.0092 -0.3178 0.5203 0.063 Uiso 1 1 calc R . .
H27C H -0.0008 -0.3023 0.6748 0.063 Uiso 1 1 calc R . .
C28 C 0.2688(3) 0.05448(11) 0.7018(3) 0.0199(8) Uani 1 1 d . . .
H28 H 0.2074 0.0738 0.6925 0.024 Uiso 1 1 calc R . .
C29 C 0.4674(3) 0.03807(12) 0.6812(3) 0.0245(9) Uani 1 1 d . . .
H29A H 0.4475 0.0127 0.7192 0.037 Uiso 1 1 calc R . .
H29B H 0.5394 0.0491 0.7464 0.037 Uiso 1 1 calc R . .
H29C H 0.4820 0.0340 0.5858 0.037 Uiso 1 1 calc R . .
C30 C 0.3816(3) 0.10507(12) 0.6156(4) 0.0354(10) Uani 1 1 d . . .
H30A H 0.3103 0.1208 0.6164 0.053 Uiso 1 1 calc R . .
H30B H 0.3909 0.1033 0.5169 0.053 Uiso 1 1 calc R . .
H30C H 0.4524 0.1178 0.6771 0.053 Uiso 1 1 calc R . .
C31 C -0.3726(3) -0.04129(11) 0.7747(4) 0.0259(9) Uani 1 1 d . . .
H31 H -0.3127 -0.0286 0.8470 0.031 Uiso 1 1 calc R . .
C32 C -0.5641(4) -0.07565(16) 0.7121(4) 0.0529(15) Uani 1 1 d . . .
H32A H -0.5650 -0.1040 0.7343 0.079 Uiso 1 1 calc R . .
H32B H -0.5537 -0.0722 0.6144 0.079 Uiso 1 1 calc R . .
H32C H -0.6400 -0.0636 0.7185 0.079 Uiso 1 1 calc R . .
C33 C -0.4752(3) -0.05548(14) 0.9629(4) 0.0434(13) Uani 1 1 d . . .
H33A H -0.4070 -0.0409 1.0217 0.065 Uiso 1 1 calc R . .
H33B H -0.4751 -0.0826 0.9996 0.065 Uiso 1 1 calc R . .
H33C H -0.5498 -0.0422 0.9674 0.065 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'
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'
N N 0.0061 0.0033 '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
O8 La1 O4 76.73(7) 3_556 . ?
O8 La1 O7 86.72(7) 3_556 . ?
O4 La1 O7 138.44(7) . . ?
O8 La1 O5 139.03(7) 3_556 3_557 ?
O4 La1 O5 132.08(7) . 3_557 ?
O7 La1 O5 84.21(7) . 3_557 ?
O8 La1 O2 91.84(7) 3_556 3_557 ?
O4 La1 O2 73.43(7) . 3_557 ?
O7 La1 O2 145.92(7) . 3_557 ?
O5 La1 O2 74.75(8) 3_557 3_557 ?
O8 La1 O1 139.70(7) 3_556 . ?
O4 La1 O1 93.79(7) . . ?
O7 La1 O1 74.70(7) . . ?
O5 La1 O1 75.13(7) 3_557 . ?
O2 La1 O1 123.30(7) 3_557 . ?
O8 La1 O10 68.84(7) 3_556 . ?
O4 La1 O10 131.31(8) . . ?
O7 La1 O10 73.40(7) . . ?
O5 La1 O10 70.27(7) 3_557 . ?
O2 La1 O10 74.37(7) 3_557 . ?
O1 La1 O10 134.59(8) . . ?
O8 La1 O11 70.51(7) 3_556 . ?
O4 La1 O11 70.62(7) . . ?
O7 La1 O11 67.94(7) . . ?
O5 La1 O11 139.32(8) 3_557 . ?
O2 La1 O11 142.66(8) 3_557 . ?
O1 La1 O11 69.41(7) . . ?
O10 La1 O11 124.38(7) . . ?
O8 La1 O2 148.31(7) 3_556 . ?
O4 La1 O2 71.81(7) . . ?
O7 La1 O2 119.73(7) . . ?
O5 La1 O2 66.27(7) 3_557 . ?
O2 La1 O2 75.84(7) 3_557 . ?
O1 La1 O2 48.16(6) . . ?
O10 La1 O2 132.16(7) . . ?
O11 La1 O2 101.81(6) . . ?
O8 La1 C1 156.03(8) 3_556 . ?
O4 La1 C1 86.07(8) . . ?
O7 La1 C1 95.58(8) . . ?
O5 La1 C1 64.83(8) 3_557 . ?
O2 La1 C1 99.18(8) 3_557 . ?
O1 La1 C1 24.12(7) . . ?
O10 La1 C1 134.64(8) . . ?
O11 La1 C1 88.21(8) . . ?
O2 La1 C1 24.71(7) . . ?
C1 O1 La1 100.51(19) . . ?
C28 N1 C29 121.3(3) . . ?
C28 N1 C30 121.1(3) . . ?
C29 N1 C30 117.5(3) . . ?
O1 C1 O2 121.7(3) . . ?
O1 C1 C2 118.2(3) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 La1 55.37(16) . . ?
O2 C1 La1 68.99(17) . . ?
C2 C1 La1 160.5(2) . . ?
C1 O2 La1 158.0(2) . 3_557 ?
C1 O2 La1 86.30(18) . . ?
La1 O2 La1 104.16(7) 3_557 . ?
C31 N2 C32 121.9(3) . . ?
C31 N2 C33 122.0(3) . . ?
C32 N2 C33 116.1(3) . . ?
C7 C2 C3 117.7(3) . . ?
C7 C2 C1 121.6(3) . . ?
C3 C2 C1 120.7(3) . . ?
C5 O3 C8 117.6(3) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C10 O4 La1 137.6(2) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C10 O5 La1 142.9(2) . 3_557 ?
O3 C5 C6 124.2(3) . . ?
O3 C5 C4 116.2(3) . . ?
C6 C5 C4 119.6(4) . . ?
C14 O6 C17 118.0(3) . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C19 O7 La1 138.5(2) . . ?
C2 C7 C6 121.3(3) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C19 O8 La1 145.3(2) . 3_556 ?
O3 C8 C9 108.3(3) . . ?
O3 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
O3 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C23 O9 C26 118.1(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
La1 O10 H1O 132(3) . . ?
La1 O10 H2O 129(2) . . ?
H1O O10 H2O 99(3) . . ?
O5 C10 O4 125.6(3) . . ?
O5 C10 C11 117.0(3) . . ?
O4 C10 C11 117.4(3) . . ?
C28 O11 La1 124.0(2) . . ?
C16 C11 C12 118.4(3) . . ?
C16 C11 C10 121.2(3) . . ?
C12 C11 C10 120.4(3) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
O6 C14 C13 115.8(3) . . ?
O6 C14 C15 124.5(3) . . ?
C13 C14 C15 119.7(4) . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C15 121.6(3) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
O6 C17 C18 107.4(3) . . ?
O6 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O6 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
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 . . ?
O8 C19 O7 124.4(3) . . ?
O8 C19 C20 117.5(3) . . ?
O7 C19 C20 118.1(3) . . ?
C25 C20 C21 117.8(3) . . ?
C25 C20 C19 120.7(3) . . ?
C21 C20 C19 121.6(3) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
O9 C23 C22 116.9(3) . . ?
O9 C23 C24 123.7(3) . . ?
C22 C23 C24 119.4(4) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C20 121.9(3) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
O9 C26 C27 108.5(3) . . ?
O9 C26 H26A 110.0 . . ?
C27 C26 H26A 110.0 . . ?
O9 C26 H26B 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O11 C28 N1 125.4(3) . . ?
O11 C28 H28 117.3 . . ?
N1 C28 H28 117.3 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O12 C31 N2 125.2(3) . . ?
O12 C31 H31 117.4 . . ?
N2 C31 H31 117.4 . . ?
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 . . ?
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 O8 2.488(2) 3_556 ?
La1 O4 2.492(2) . ?
La1 O7 2.492(2) . ?
La1 O5 2.499(2) 3_557 ?
La1 O2 2.527(2) 3_557 ?
La1 O1 2.548(2) . ?
La1 O10 2.553(2) . ?
La1 O11 2.630(2) . ?
La1 O2 2.849(2) . ?
La1 C1 3.045(3) . ?
O1 C1 1.266(4) . ?
N1 C28 1.313(4) . ?
N1 C29 1.451(4) . ?
N1 C30 1.456(4) . ?
C1 O2 1.276(4) . ?
C1 C2 1.489(5) . ?
O2 La1 2.527(2) 3_557 ?
N2 C31 1.333(4) . ?
N2 C32 1.451(4) . ?
N2 C33 1.452(4) . ?
C2 C7 1.385(4) . ?
C2 C3 1.394(5) . ?
O3 C5 1.369(4) . ?
O3 C8 1.434(4) . ?
C3 C4 1.365(5) . ?
C3 H3 0.9500 . ?
O4 C10 1.264(4) . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
O5 C10 1.263(4) . ?
O5 La1 2.499(2) 3_557 ?
C5 C6 1.386(5) . ?
O6 C14 1.375(4) . ?
O6 C17 1.432(4) . ?
C6 C7 1.390(5) . ?
C6 H6 0.9500 . ?
O7 C19 1.269(4) . ?
C7 H7 0.9500 . ?
O8 C19 1.256(3) . ?
O8 La1 2.488(2) 3_556 ?
C8 C9 1.503(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O9 C23 1.363(4) . ?
O9 C26 1.446(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O10 H1O 0.880(13) . ?
O10 H2O 0.880(20) . ?
C10 C11 1.500(5) . ?
O11 C28 1.241(4) . ?
C11 C16 1.383(4) . ?
C11 C12 1.392(4) . ?
O12 C31 1.225(4) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(5) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.496(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.497(5) . ?
C20 C25 1.395(5) . ?
C20 C21 1.406(4) . ?
C21 C22 1.373(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(5) . ?
C24 C25 1.376(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.492(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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
O10 H1O O11 0.880(13) 2.459(18) 3.270(3) 153(3) 3_556
O10 H2O O12 0.880(20) 1.884(6) 2.759(3) 173(3) .
C31 H31 O2 0.95 2.81 3.641(4) 147.0 3_557
C31 H31 O4 0.95 2.73 3.433(4) 131.1 3_557
