#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/37/2013734.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013734
loop_
_publ_author_name
'Li, Xia '
'Zou, Ying-Quan'
'Song, Hai-Bin'
_publ_section_title
Tetra-μ-2-fluorobenzoato-bis[aqua(4,4'-bipyridine)(2-fluorobenzoato)lanthanum(III)]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m110
_journal_page_last               m111
_journal_paper_doi               10.1107/S0108270103029470
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[La (C7 H4 F O2)6 (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C31 H22 F3 La N2 O7'
_chemical_formula_sum            'C31 H22 F3 La N2 O7'
_chemical_formula_weight         730.42
_chemical_name_systematic
;
Diaquatris-bis[(μ-2-Fluorobenzoato-o,o':o')(μ-2-Fluorobenzoato-o,o'
(2-Fluorobenzoato-o)(4,4'-bipyridine-N)-lanthanum(III)]
;
_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                113.132(9)
_cell_angle_beta                 104.763(9)
_cell_angle_gamma                96.916(9)
_cell_formula_units_Z            2
_cell_length_a                   9.746(5)
_cell_length_b                   12.780(7)
_cell_length_c                   13.315(7)
_cell_measurement_reflns_used    986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      3.19
_cell_volume                     1428.7(13)
_computing_cell_refinement       SMART)
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13305
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.8342
_exptl_absorpt_correction_T_min  0.7283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.773
_refine_diff_density_min         -1.021
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                5931
_reflns_number_total             6871
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1158.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTISCAN'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1428.6(13)
_cod_database_code               2013734
_cod_database_fobs_code          2013734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
La1 0.270721(16) 0.462748(14) 0.474272(14) 0.01955(6) Uani d . 1 . . La
C1 0.5566(3) 0.7307(3) 0.5589(3) 0.0267(6) Uani d . 1 . . C
C2 0.4994(3) 0.8372(3) 0.5770(3) 0.0267(6) Uani d . 1 . . C
C3 0.5894(4) 0.9501(3) 0.6337(3) 0.0356(8) Uani d . 1 . . C
C4 0.5366(4) 1.0488(3) 0.6504(4) 0.0454(9) Uani d . 1 . . C
H4 0.6003 1.1232 0.6886 0.055 Uiso calc R 1 . . H
C5 0.3877(5) 1.0351(4) 0.6096(4) 0.0504(10) Uani d . 1 . . C
H5 0.3500 1.1007 0.6201 0.061 Uiso calc R 1 . . H
C6 0.2943(4) 0.9246(4) 0.5532(4) 0.0489(10) Uani d . 1 . . C
H6 0.1937 0.9157 0.5256 0.059 Uiso calc R 1 . . H
C7 0.3493(3) 0.8275(3) 0.5378(3) 0.0374(8) Uani d . 1 . . C
H7 0.2849 0.7535 0.5002 0.045 Uiso calc R 1 . . H
C8 0.5667(3) 0.4954(3) 0.7183(3) 0.0260(6) Uani d . 1 . . C
C9 0.5893(3) 0.4608(3) 0.8161(3) 0.0277(7) Uani d . 1 . . C
C10 0.7051(4) 0.5192(4) 0.9196(3) 0.0411(9) Uani d . 1 . . C
C11 0.7232(5) 0.4870(4) 1.0083(4) 0.0556(11) Uani d . 1 . . C
H11 0.8009 0.5294 1.0772 0.067 Uiso calc R 1 . . H
C12 0.6252(5) 0.3915(4) 0.9941(4) 0.0574(12) Uani d . 1 . . C
H12 0.6376 0.3680 1.0530 0.069 Uiso calc R 1 . . H
C13 0.5093(5) 0.3307(4) 0.8935(4) 0.0588(12) Uani d . 1 . . C
H13 0.4432 0.2659 0.8842 0.071 Uiso calc R 1 . . H
C14 0.4903(4) 0.3657(3) 0.8054(3) 0.0422(9) Uani d . 1 . . C
H14 0.4101 0.3249 0.7381 0.051 Uiso calc R 1 . . H
C15 -0.0091(3) 0.6065(3) 0.4011(3) 0.0234(6) Uani d . 1 . . C
C16 -0.0020(3) 0.6741(3) 0.3320(3) 0.0255(6) Uani d . 1 . . C
C17 -0.0702(4) 0.7648(3) 0.3408(3) 0.0376(8) Uani d . 1 . . C
C18 -0.0586(5) 0.8265(4) 0.2762(4) 0.0523(11) Uani d . 1 . . C
H18 -0.1055 0.8869 0.2829 0.063 Uiso calc R 1 . . H
C19 0.0215(5) 0.7987(4) 0.2027(4) 0.0499(10) Uani d . 1 . . C
H19 0.0292 0.8402 0.1598 0.060 Uiso calc R 1 . . H
C20 0.0906(4) 0.7093(4) 0.1927(3) 0.0463(9) Uani d . 1 . . C
H20 0.1453 0.6905 0.1430 0.056 Uiso calc R 1 . . H
C21 0.0791(3) 0.6470(3) 0.2561(3) 0.0332(7) Uani d . 1 . . C
H21 0.1258 0.5864 0.2482 0.040 Uiso calc R 1 . . H
C22 -0.0008(4) 0.2862(3) 0.1763(3) 0.0398(8) Uani d . 1 . . C
H22 0.0315 0.3567 0.1744 0.048 Uiso calc R 1 . . H
C23 -0.1093(4) 0.1992(3) 0.0790(3) 0.0421(9) Uani d . 1 . . C
H23 -0.1483 0.2120 0.0146 0.050 Uiso calc R 1 . . H
C24 -0.1592(4) 0.0927(3) 0.0788(3) 0.0355(8) Uani d . 1 . . C
C25 -0.0939(4) 0.0806(3) 0.1780(4) 0.0469(10) Uani d . 1 . . C
H25 -0.1228 0.0106 0.1819 0.056 Uiso calc R 1 . . H
C26 0.0135(4) 0.1721(3) 0.2707(3) 0.0444(9) Uani d . 1 . . C
H26 0.0559 0.1614 0.3358 0.053 Uiso calc R 1 . . H
C27 -0.5196(4) -0.0661(4) -0.1615(3) 0.0477(10) Uani d . 1 . . C
H27 -0.5966 -0.0469 -0.2027 0.057 Uiso calc R 1 . . H
C28 -0.3986(4) 0.0242(3) -0.0806(3) 0.0422(9) Uani d . 1 . . C
H28 -0.3953 0.1013 -0.0689 0.051 Uiso calc R 1 . . H
C29 -0.2835(4) -0.0022(3) -0.0179(3) 0.0393(8) Uani d . 1 . . C
C30 -0.2942(5) -0.1199(4) -0.0431(4) 0.0616(13) Uani d . 1 . . C
H30 -0.2182 -0.1426 -0.0051 0.074 Uiso calc R 1 . . H
C31 -0.4198(5) -0.2026(4) -0.1256(4) 0.0678(14) Uani d . 1 . . C
H31 -0.4254 -0.2808 -0.1412 0.081 Uiso calc R 1 . . H
F1 0.7359(2) 0.9671(2) 0.6771(3) 0.0684(8) Uani d . 1 . . F
F2 0.8003(3) 0.6157(3) 0.9376(2) 0.0808(10) Uani d . 1 . . F
F3 -0.1461(3) 0.8002(3) 0.4148(3) 0.0728(8) Uani d . 1 . . F
N1 0.0599(3) 0.2759(2) 0.2716(2) 0.0344(6) Uani d . 1 . . N
N2 -0.5319(4) -0.1780(3) -0.1835(3) 0.0544(9) Uani d . 1 . . N
O1 0.4742(3) 0.63668(19) 0.5411(2) 0.0348(5) Uani d . 1 . . O
O2 0.6865(2) 0.7367(2) 0.5615(2) 0.0451(7) Uani d . 1 . . O
O3 0.4358(2) 0.4812(2) 0.6617(2) 0.0367(6) Uani d . 1 . . O
O4 0.6770(2) 0.5342(2) 0.69945(19) 0.0334(5) Uani d . 1 . . O
O5 0.0632(2) 0.5309(2) 0.3915(2) 0.0323(5) Uani d . 1 . . O
O6 -0.0876(2) 0.6291(2) 0.4651(2) 0.0323(5) Uani d . 1 . . O
O7 0.2306(2) 0.6321(2) 0.6405(2) 0.0421(6) Uani d . 1 . . O
H7A 0.2930 0.6952 0.6915 0.063 Uiso d R 1 . . H
H7B 0.1487 0.6292 0.6521 0.063 Uiso d R 1 . . H
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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O5 La1 O1 . . 99.84(9)
O5 La1 O6 . 2_566 83.20(8)
O1 La1 O6 . 2_566 143.64(8)
O5 La1 O3 . . 142.72(8)
O1 La1 O3 . . 75.43(8)
O6 La1 O3 2_566 . 80.53(8)
O5 La1 O4 . 2_666 78.17(8)
O1 La1 O4 . 2_666 71.69(8)
O6 La1 O4 2_566 2_666 143.01(8)
O3 La1 O4 . 2_666 131.59(8)
O5 La1 O2 . 2_666 133.53(8)
O1 La1 O2 . 2_666 122.16(8)
O6 La1 O2 2_566 2_666 74.58(8)
O3 La1 O2 . 2_666 73.03(9)
O4 La1 O2 2_666 2_666 95.77(9)
O5 La1 O7 . . 71.51(9)
O1 La1 O7 . . 72.89(8)
O6 La1 O7 2_566 . 73.90(8)
O3 La1 O7 . . 71.81(9)
O4 La1 O7 2_666 . 127.77(9)
O2 La1 O7 2_666 . 135.76(10)
O5 La1 N1 . . 68.32(9)
O1 La1 N1 . . 142.92(8)
O6 La1 N1 2_566 . 71.99(9)
O3 La1 N1 . . 135.31(9)
O4 La1 N1 2_666 . 71.49(9)
O2 La1 N1 2_666 . 66.16(9)
O7 La1 N1 . . 129.38(8)
O5 La1 O1 . 2_666 151.13(7)
O1 La1 O1 . 2_666 76.33(9)
O6 La1 O1 2_566 2_666 117.06(7)
O3 La1 O1 . 2_666 64.85(8)
O4 La1 O1 2_666 2_666 73.46(7)
O2 La1 O1 2_666 2_666 46.53(7)
O7 La1 O1 . 2_666 131.64(7)
N1 La1 O1 . 2_666 97.23(8)
O5 La1 C1 . 2_666 148.13(8)
O1 La1 C1 . 2_666 99.86(9)
O6 La1 C1 2_566 2_666 95.35(9)
O3 La1 C1 . 2_666 67.12(8)
O4 La1 C1 2_666 2_666 84.57(8)
O2 La1 C1 2_666 2_666 22.67(8)
O7 La1 C1 . 2_666 138.75(9)
N1 La1 C1 . 2_666 80.90(9)
O1 La1 C1 2_666 2_666 23.87(7)
O2 C1 O1 . . 121.3(3)
O2 C1 C2 . . 118.7(3)
O1 C1 C2 . . 120.0(3)
O2 C1 La1 . 2_666 50.69(16)
O1 C1 La1 . 2_666 70.64(18)
C2 C1 La1 . 2_666 169.4(2)
C3 C2 C7 . . 116.4(3)
C3 C2 C1 . . 123.0(3)
C7 C2 C1 . . 120.7(3)
F1 C3 C4 . . 117.0(3)
F1 C3 C2 . . 120.0(3)
C4 C3 C2 . . 123.0(3)
C5 C4 C3 . . 118.7(3)
C5 C4 H4 . . 120.7
C3 C4 H4 . . 120.7
C4 C5 C6 . . 120.2(4)
C4 C5 H5 . . 119.9
C6 C5 H5 . . 119.9
C7 C6 C5 . . 120.1(4)
C7 C6 H6 . . 119.9
C5 C6 H6 . . 119.9
C6 C7 C2 . . 121.6(3)
C6 C7 H7 . . 119.2
C2 C7 H7 . . 119.2
O4 C8 O3 . . 125.7(3)
O4 C8 C9 . . 118.6(3)
O3 C8 C9 . . 115.6(3)
C10 C9 C14 . . 116.5(3)
C10 C9 C8 . . 123.7(3)
C14 C9 C8 . . 119.9(3)
F2 C10 C11 . . 117.8(3)
F2 C10 C9 . . 119.3(3)
C11 C10 C9 . . 122.8(4)
C12 C11 C10 . . 119.2(4)
C12 C11 H11 . . 120.4
C10 C11 H11 . . 120.4
C13 C12 C11 . . 120.3(4)
C13 C12 H12 . . 119.9
C11 C12 H12 . . 119.9
C12 C13 C14 . . 120.0(4)
C12 C13 H13 . . 120.0
C14 C13 H13 . . 120.0
C13 C14 C9 . . 121.2(4)
C13 C14 H14 . . 119.4
C9 C14 H14 . . 119.4
O5 C15 O6 . . 124.1(3)
O5 C15 C16 . . 117.8(3)
O6 C15 C16 . . 118.1(3)
C17 C16 C21 . . 117.7(3)
C17 C16 C15 . . 123.0(3)
C21 C16 C15 . . 119.3(3)
F3 C17 C16 . . 122.0(3)
F3 C17 C18 . . 117.0(3)
C16 C17 C18 . . 121.0(3)
C19 C18 C17 . . 120.3(4)
C19 C18 H18 . . 119.8
C17 C18 H18 . . 119.8
C18 C19 C20 . . 119.8(4)
C18 C19 H19 . . 120.1
C20 C19 H19 . . 120.1
C19 C20 C21 . . 120.3(4)
C19 C20 H20 . . 119.9
C21 C20 H20 . . 119.9
C20 C21 C16 . . 120.9(3)
C20 C21 H21 . . 119.5
C16 C21 H21 . . 119.5
N1 C22 C23 . . 124.5(3)
N1 C22 H22 . . 117.8
C23 C22 H22 . . 117.8
C22 C23 C24 . . 119.2(4)
C22 C23 H23 . . 120.4
C24 C23 H23 . . 120.4
C23 C24 C25 . . 116.6(3)
C23 C24 C29 . . 122.9(3)
C25 C24 C29 . . 120.4(3)
C26 C25 C24 . . 120.1(3)
C26 C25 H25 . . 119.9
C24 C25 H25 . . 119.9
N1 C26 C25 . . 123.3(4)
N1 C26 H26 . . 118.4
C25 C26 H26 . . 118.4
N2 C27 C28 . . 123.9(4)
N2 C27 H27 . . 118.0
C28 C27 H27 . . 118.0
C29 C28 C27 . . 119.0(4)
C29 C28 H28 . . 120.5
C27 C28 H28 . . 120.5
C28 C29 C30 . . 117.2(3)
C28 C29 C24 . . 120.9(3)
C30 C29 C24 . . 121.7(4)
C31 C30 C29 . . 118.9(4)
C31 C30 H30 . . 120.6
C29 C30 H30 . . 120.6
N2 C31 C30 . . 124.5(4)
N2 C31 H31 . . 117.8
C30 C31 H31 . . 117.8
C22 N1 C26 . . 116.3(3)
C22 N1 La1 . . 123.3(2)
C26 N1 La1 . . 120.4(2)
C31 N2 C27 . . 116.5(3)
C1 O1 La1 . . 166.6(2)
C1 O1 La1 . 2_666 85.49(19)
La1 O1 La1 . 2_666 103.67(9)
C1 O2 La1 . 2_666 106.6(2)
C8 O3 La1 . . 143.8(2)
C8 O4 La1 . 2_666 135.3(2)
C15 O5 La1 . . 150.2(2)
C15 O6 La1 . 2_566 143.4(2)
La1 O7 H7A . . 127.7
La1 O7 H7B . . 121.6
H7A O7 H7B . . 110.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La1 O5 . 2.471(2) ?
La1 O1 . 2.480(2) ?
La1 O6 2_566 2.488(2) ?
La1 O3 . 2.504(2) ?
La1 O4 2_666 2.506(2) ?
La1 O2 2_666 2.510(3) ?
La1 O7 . 2.572(3) ?
La1 N1 . 2.852(3) ?
La1 O1 2_666 2.942(3) ?
La1 C1 2_666 3.108(3) ?
C1 O2 . 1.250(4) ?
C1 O1 . 1.262(4) ?
C1 C2 . 1.489(4) ?
C1 La1 2_666 3.108(3) ?
C2 C3 . 1.386(4) ?
C2 C7 . 1.395(4) ?
C3 F1 . 1.351(4) ?
C3 C4 . 1.378(5) ?
C4 C5 . 1.376(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.377(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.372(5) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 O4 . 1.253(4) ?
C8 O3 . 1.255(4) ?
C8 C9 . 1.507(4) ?
C9 C10 . 1.388(5) ?
C9 C14 . 1.392(5) ?
C10 F2 . 1.348(4) ?
C10 C11 . 1.375(5) ?
C11 C12 . 1.371(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.368(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.391(6) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 O5 . 1.248(4) ?
C15 O6 . 1.260(4) ?
C15 C16 . 1.497(4) ?
C16 C17 . 1.384(5) ?
C16 C21 . 1.402(4) ?
C17 F3 . 1.351(4) ?
C17 C18 . 1.391(5) ?
C18 C19 . 1.370(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.374(6) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.383(5) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 N1 . 1.321(4) ?
C22 C23 . 1.385(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.388(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.389(5) ?
C24 C29 . 1.490(5) ?
C25 C26 . 1.378(5) ?
C25 H25 . 0.9300 ?
C26 N1 . 1.343(5) ?
C26 H26 . 0.9300 ?
C27 N2 . 1.326(6) ?
C27 C28 . 1.389(5) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.381(5) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.390(6) ?
C30 C31 . 1.383(6) ?
C30 H30 . 0.9300 ?
C31 N2 . 1.315(6) ?
C31 H31 . 0.9300 ?
O1 La1 2_666 2.942(3) ?
O2 La1 2_666 2.510(3) ?
O4 La1 2_666 2.506(2) ?
O6 La1 2_566 2.488(2) ?
O7 H7A . 0.8497 ?
O7 H7B . 0.8506 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7 H7A N2 1_666 0.85 2.02 2.855(4) 168
O7 H7B O5 2_566 0.85 2.50 3.158(4) 135
C5 H5 F3 2_576 0.93 2.52 3.379(5) 153
C26 H26 O2 2_666 0.93 2.44 2.950(4) 115
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 C1 C2 C3 . . -22.4(5)
O1 C1 C2 C3 . . 157.8(3)
La1 C1 C2 C3 2_666 . -23.9(13)
O2 C1 C2 C7 . . 158.3(3)
O1 C1 C2 C7 . . -21.5(5)
La1 C1 C2 C7 2_666 . 156.8(10)
C7 C2 C3 F1 . . 178.2(3)
C1 C2 C3 F1 . . -1.1(5)
C7 C2 C3 C4 . . -0.7(5)
C1 C2 C3 C4 . . 180.0(3)
F1 C3 C4 C5 . . -178.6(4)
C2 C3 C4 C5 . . 0.3(6)
C3 C4 C5 C6 . . 0.0(6)
C4 C5 C6 C7 . . 0.2(7)
C5 C6 C7 C2 . . -0.6(6)
C3 C2 C7 C6 . . 0.8(5)
C1 C2 C7 C6 . . -179.8(4)
O4 C8 C9 C10 . . 35.4(5)
O3 C8 C9 C10 . . -145.2(3)
O4 C8 C9 C14 . . -144.9(3)
O3 C8 C9 C14 . . 34.6(4)
C14 C9 C10 F2 . . -176.6(4)
C8 C9 C10 F2 . . 3.2(6)
C14 C9 C10 C11 . . -0.3(6)
C8 C9 C10 C11 . . 179.4(4)
F2 C10 C11 C12 . . 177.8(4)
C9 C10 C11 C12 . . 1.6(7)
C10 C11 C12 C13 . . -1.3(7)
C11 C12 C13 C14 . . -0.1(7)
C12 C13 C14 C9 . . 1.4(7)
C10 C9 C14 C13 . . -1.1(6)
C8 C9 C14 C13 . . 179.1(4)
O5 C15 C16 C17 . . -176.0(3)
O6 C15 C16 C17 . . 4.1(4)
O5 C15 C16 C21 . . 2.8(4)
O6 C15 C16 C21 . . -177.1(3)
C21 C16 C17 F3 . . -177.5(3)
C15 C16 C17 F3 . . 1.4(5)
C21 C16 C17 C18 . . 0.1(5)
C15 C16 C17 C18 . . 178.9(3)
F3 C17 C18 C19 . . 177.4(4)
C16 C17 C18 C19 . . -0.3(6)
C17 C18 C19 C20 . . 0.1(7)
C18 C19 C20 C21 . . 0.2(6)
C19 C20 C21 C16 . . -0.4(6)
C17 C16 C21 C20 . . 0.2(5)
C15 C16 C21 C20 . . -178.7(3)
N1 C22 C23 C24 . . -0.5(6)
C22 C23 C24 C25 . . -0.7(6)
C22 C23 C24 C29 . . 174.9(3)
C23 C24 C25 C26 . . 0.6(6)
C29 C24 C25 C26 . . -175.1(4)
C24 C25 C26 N1 . . 0.5(7)
N2 C27 C28 C29 . . -0.5(6)
C27 C28 C29 C30 . . 2.2(6)
C27 C28 C29 C24 . . -173.1(3)
C23 C24 C29 C28 . . -32.6(5)
C25 C24 C29 C28 . . 142.8(4)
C23 C24 C29 C30 . . 152.3(4)
C25 C24 C29 C30 . . -32.3(6)
C28 C29 C30 C31 . . -2.2(7)
C24 C29 C30 C31 . . 173.1(4)
C29 C30 C31 N2 . . 0.3(8)
C23 C22 N1 C26 . . 1.6(6)
C23 C22 N1 La1 . . -176.2(3)
C25 C26 N1 C22 . . -1.6(6)
C25 C26 N1 La1 . . 176.3(3)
O5 La1 N1 C22 . . 44.3(3)
O1 La1 N1 C22 . . -32.9(3)
O6 La1 N1 C22 2_566 . 134.1(3)
O3 La1 N1 C22 . . -171.0(3)
O4 La1 N1 C22 2_666 . -39.9(3)
O2 La1 N1 C22 2_666 . -145.2(3)
O7 La1 N1 C22 . . 84.2(3)
O1 La1 N1 C22 2_666 . -109.8(3)
C1 La1 N1 C22 2_666 . -127.2(3)
O5 La1 N1 C26 . . -133.3(3)
O1 La1 N1 C26 . . 149.4(3)
O6 La1 N1 C26 2_566 . -43.6(3)
O3 La1 N1 C26 . . 11.3(3)
O4 La1 N1 C26 2_666 . 142.4(3)
O2 La1 N1 C26 2_666 . 37.1(3)
O7 La1 N1 C26 . . -93.5(3)
O1 La1 N1 C26 2_666 . 72.6(3)
C1 La1 N1 C26 2_666 . 55.1(3)
C30 C31 N2 C27 . . 1.5(8)
C28 C27 N2 C31 . . -1.4(6)
O2 C1 O1 La1 . . -133.9(8)
C2 C1 O1 La1 . . 45.9(11)
La1 C1 O1 La1 2_666 . -133.7(9)
O2 C1 O1 La1 . 2_666 -0.1(3)
C2 C1 O1 La1 . 2_666 179.7(3)
O5 La1 O1 C1 . . -18.6(9)
O6 La1 O1 C1 2_566 . -110.5(9)
O3 La1 O1 C1 . . -160.7(9)
O4 La1 O1 C1 2_666 . 55.3(9)
O2 La1 O1 C1 2_666 . 140.6(9)
O7 La1 O1 C1 . . -85.6(9)
N1 La1 O1 C1 . . 48.3(10)
O1 La1 O1 C1 2_666 . 132.2(10)
C1 La1 O1 C1 2_666 . 136.2(9)
O5 La1 O1 La1 . 2_666 -150.76(8)
O6 La1 O1 La1 2_566 2_666 117.35(11)
O3 La1 O1 La1 . 2_666 67.13(8)
O4 La1 O1 La1 2_666 2_666 -76.81(8)
O2 La1 O1 La1 2_666 2_666 8.43(12)
O7 La1 O1 La1 . 2_666 142.21(10)
N1 La1 O1 La1 . 2_666 -83.86(14)
O1 La1 O1 La1 2_666 2_666 0.0
C1 La1 O1 La1 2_666 2_666 4.06(9)
O1 C1 O2 La1 . 2_666 0.2(4)
C2 C1 O2 La1 . 2_666 -179.6(2)
O4 C8 O3 La1 . . 18.3(6)
C9 C8 O3 La1 . . -161.2(3)
O5 La1 O3 C8 . . -135.0(4)
O1 La1 O3 C8 . . -47.8(4)
O6 La1 O3 C8 2_566 . 159.7(4)
O4 La1 O3 C8 2_666 . 0.5(4)
O2 La1 O3 C8 2_666 . 83.0(4)
O7 La1 O3 C8 . . -124.3(4)
N1 La1 O3 C8 . . 107.6(4)
O1 La1 O3 C8 2_666 . 33.7(4)
C1 La1 O3 C8 2_666 . 59.7(4)
O3 C8 O4 La1 . 2_666 -26.9(5)
C9 C8 O4 La1 . 2_666 152.5(2)
O6 C15 O5 La1 . . -69.7(5)
C16 C15 O5 La1 . . 110.4(4)
O1 La1 O5 C15 . . -52.3(4)
O6 La1 O5 C15 2_566 . 91.0(4)
O3 La1 O5 C15 . . 26.5(5)
O4 La1 O5 C15 2_666 . -121.1(4)
O2 La1 O5 C15 2_666 . 152.2(4)
O7 La1 O5 C15 . . 15.8(4)
N1 La1 O5 C15 . . 164.3(4)
O1 La1 O5 C15 2_666 . -131.8(4)
C1 La1 O5 C15 2_666 . -179.8(4)
O5 C15 O6 La1 . 2_566 -44.0(5)
C16 C15 O6 La1 . 2_566 135.9(3)
