#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/57/2015721.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_2015721
loop_
_publ_author_name
'Xiong, Li-Qin'
'Qi, Chuan-Min'
_publ_section_title
;Bis(μ-3-nitrobenzene-1,2-dicarboxylato)-κ⁸O¹,O²:O²,O³;O³,O²:O²,O¹-bis[triaqua(2-carboxy-3-nitrobenzoato-κ²O,O')lanthanum(III)]
 dihydrate
;
_journal_coeditor_code           AV3048
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m10
_journal_page_last               m12
_journal_paper_doi               10.1107/S0108270106047822
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C32 H26 La2 N4 O30, 2H2 O'
_chemical_formula_sum            'C32 H30 La2 N4 O32'
_chemical_formula_weight         1260.42
_chemical_name_systematic
;Bis(μ-3-nitro-1,2-benzenedicarboxylato)
-κ⁸O¹,O²:O²,O³;O³,O²:\
O²,O¹
-bis[triaqua(3-nitro-2-carboxybenzoato-κ²O,O')lanthanum(III)]
dihydrate
;
_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
_cell_angle_alpha                100.828(2)
_cell_angle_beta                 90.935(2)
_cell_angle_gamma                104.581(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1700(12)
_cell_length_b                   8.9036(13)
_cell_length_c                   15.279(2)
_cell_measurement_reflns_used    3775
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.58
_cell_volume                     1054.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_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      294(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5399
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.41
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.899
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0243
_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)+(0.0292P)²+0.3043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                3350
_reflns_number_total             3711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av3048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015721
_cod_database_fobs_code          2015721
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
La La1 0.34827(2) 1.11284(2) 0.432118(11) 0.01815(7) Uani d . 1
O O1 0.5449(3) 0.6661(3) 0.42591(15) 0.0306(6) Uani d . 1
O O2 0.4094(3) 0.8523(2) 0.44534(14) 0.0223(5) Uani d . 1
O O3 0.1013(3) 0.8889(3) 0.36665(15) 0.0275(5) Uani d . 1
O O4 0.0006(3) 0.6439(3) 0.39096(16) 0.0355(6) Uani d . 1
O O5 -0.1211(4) 0.6744(5) 0.2175(2) 0.0733(11) Uani d . 1
O O6 -0.1027(4) 0.5290(4) 0.0935(2) 0.0689(10) Uani d . 1
O O7 0.0699(3) 1.1806(3) 0.18173(17) 0.0399(6) Uani d D 1
H H7 0.0413 1.2382 0.2268 0.048 Uiso d RD 1
O O8 0.2526(3) 1.1769(3) 0.28850(15) 0.0318(6) Uani d . 1
O O9 0.5234(3) 1.0325(3) 0.30701(14) 0.0251(5) Uani d . 1
O O10 0.6224(3) 1.2202(3) 0.22793(16) 0.0325(6) Uani d . 1
O O11 0.7250(4) 0.9261(4) 0.1595(2) 0.0529(8) Uani d . 1
O O12 0.6708(4) 0.7706(4) 0.0315(2) 0.0628(9) Uani d . 1
O O13 0.1303(3) 1.2612(3) 0.45670(16) 0.0362(6) Uani d D 1
H H13A 0.0664 1.2677 0.4136 0.043 Uiso d RD 1
H H13B 0.0954 1.2842 0.5088 0.043 Uiso d RD 1
O O14 0.2093(3) 1.0307(3) 0.57479(16) 0.0368(6) Uani d D 1
H H14A 0.2748 1.0121 0.6131 0.044 Uiso d RD 1
H H14B 0.1224 1.0583 0.5951 0.044 Uiso d RD 1
O O15 0.5579(3) 1.3571(3) 0.39953(17) 0.0362(6) Uani d . 1
H H15A 0.5802 1.3266 0.3426 0.043 Uiso d R 1
H H15B 0.5572 1.4552 0.4157 0.043 Uiso d R 1
N N1 -0.0437(4) 0.6025(4) 0.1666(2) 0.0344(7) Uani d . 1
N N2 0.6315(4) 0.8588(4) 0.0936(2) 0.0367(8) Uani d . 1
C C1 0.4406(4) 0.7302(3) 0.3973(2) 0.0210(7) Uani d . 1
C C2 0.3578(4) 0.6653(4) 0.3053(2) 0.0218(7) Uani d . 1
C C3 0.4488(4) 0.5905(4) 0.2421(2) 0.0286(8) Uani d . 1
H H3 0.5569 0.5849 0.2585 0.034 Uiso calc R 1
C C4 0.3813(5) 0.5249(4) 0.1561(2) 0.0333(8) Uani d . 1
H H4 0.4440 0.4769 0.1147 0.040 Uiso calc R 1
C C5 0.2212(5) 0.5309(4) 0.1318(2) 0.0323(8) Uani d . 1
H H5 0.1739 0.4860 0.0741 0.039 Uiso calc R 1
C C6 0.1308(4) 0.6043(4) 0.1941(2) 0.0253(7) Uani d . 1
C C7 0.1957(4) 0.6740(3) 0.2816(2) 0.0200(7) Uani d . 1
C C8 0.0885(4) 0.7411(4) 0.3522(2) 0.0233(7) Uani d . 1
C C9 0.1923(4) 1.1311(4) 0.2119(2) 0.0242(7) Uani d . 1
C C10 0.2529(4) 1.0165(4) 0.1444(2) 0.0262(7) Uani d . 1
C C11 0.1452(5) 0.9338(4) 0.0698(2) 0.0347(9) Uani d . 1
H H11 0.0373 0.9489 0.0641 0.042 Uiso calc R 1
C C12 0.1969(6) 0.8303(4) 0.0047(3) 0.0419(10) Uani d . 1
H H12 0.1242 0.7754 -0.0448 0.050 Uiso calc R 1
C C13 0.3567(5) 0.8079(4) 0.0130(2) 0.0383(9) Uani d . 1
H H13 0.3937 0.7400 -0.0316 0.046 Uiso calc R 1
C C14 0.4622(5) 0.8876(4) 0.0886(2) 0.0290(8) Uani d . 1
C C15 0.4149(4) 0.9938(4) 0.1558(2) 0.0247(7) Uani d . 1
C C16 0.5329(4) 1.0895(4) 0.2369(2) 0.0222(7) Uani d . 1
O O16 0.9405(3) 0.3283(3) 0.31491(17) 0.0379(6) Uani d D 1
H H16A 0.8347 0.2834 0.3121 0.046 Uiso d RD 1
H H16B 0.9685 0.4284 0.3331 0.046 Uiso d RD 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O13 La1 O3 . . 83.15(8) no
O13 La1 O9 . . 137.27(7) no
O3 La1 O9 . . 90.76(7) no
O13 La1 O8 . . 68.51(8) no
O3 La1 O8 . . 74.03(8) no
O9 La1 O8 . . 69.16(7) no
O13 La1 O2 . . 142.64(8) no
O3 La1 O2 . . 70.17(7) no
O9 La1 O2 . . 70.57(7) no
O8 La1 O2 . . 124.64(7) no
O13 La1 O15 . . 90.13(8) no
O3 La1 O15 . . 143.53(8) no
O9 La1 O15 . . 70.31(7) no
O8 La1 O15 . . 70.18(8) no
O2 La1 O15 . . 126.81(8) no
O13 La1 O1 . 2_676 73.44(8) no
O3 La1 O1 . 2_676 142.38(8) no
O9 La1 O1 . 2_676 126.34(8) no
O8 La1 O1 . 2_676 121.22(8) no
O2 La1 O1 . 2_676 112.94(7) no
O15 La1 O1 . 2_676 66.82(8) no
O13 La1 O14 . . 76.51(8) no
O3 La1 O14 . . 77.96(8) no
O9 La1 O14 . . 143.32(8) no
O8 La1 O14 . . 137.10(8) no
O2 La1 O14 . . 72.77(7) no
O15 La1 O14 . . 135.12(8) no
O1 La1 O14 2_676 . 68.30(8) no
O13 La1 O2 . 2_676 121.50(7) no
O3 La1 O2 . 2_676 133.32(7) no
O9 La1 O2 . 2_676 92.98(7) no
O8 La1 O2 . 2_676 149.00(8) no
O2 La1 O2 . 2_676 67.47(8) no
O15 La1 O2 . 2_676 80.12(8) no
O1 La1 O2 2_676 2_676 49.59(7) no
O14 La1 O2 . 2_676 71.68(8) no
O13 La1 C1 . 2_676 96.79(8) no
O3 La1 C1 . 2_676 142.74(8) no
O9 La1 C1 . 2_676 112.33(8) no
O8 La1 C1 . 2_676 140.52(8) no
O2 La1 C1 . 2_676 89.75(8) no
O15 La1 C1 . 2_676 73.57(8) no
O1 La1 C1 2_676 2_676 24.58(7) no
O14 La1 C1 . 2_676 65.99(8) no
O2 La1 C1 2_676 2_676 25.14(7) no
C1 O1 La1 . 2_676 95.36(18) no
C1 O2 La1 . . 140.9(2) no
C1 O2 La1 . 2_676 94.15(18) no
La1 O2 La1 . 2_676 112.53(8) no
C8 O3 La1 . . 129.1(2) no
C9 O7 H7 . . 105.4 no
C9 O8 La1 . . 149.0(2) no
C16 O9 La1 . . 122.26(19) no
La1 O13 H13A . . 121.6 no
La1 O13 H13B . . 120.7 no
H13A O13 H13B . . 115.3 no
La1 O14 H14A . . 116.1 no
La1 O14 H14B . . 123.0 no
H14A O14 H14B . . 115.7 no
La1 O15 H15A . . 103.4 no
La1 O15 H15B . . 128.5 no
H15A O15 H15B . . 115.9 no
O5 N1 O6 . . 122.7(3) no
O5 N1 C6 . . 118.9(3) no
O6 N1 C6 . . 118.4(3) no
O11 N2 O12 . . 123.6(3) no
O11 N2 C14 . . 118.0(3) no
O12 N2 C14 . . 118.5(3) no
O1 C1 O2 . . 120.3(3) no
O1 C1 C2 . . 119.2(3) no
O2 C1 C2 . . 120.5(3) no
O1 C1 La1 . 2_676 60.06(16) no
O2 C1 La1 . 2_676 60.70(16) no
C2 C1 La1 . 2_676 171.1(2) no
C7 C2 C3 . . 119.9(3) no
C7 C2 C1 . . 122.8(3) no
C3 C2 C1 . . 117.3(3) no
C4 C3 C2 . . 121.3(3) no
C4 C3 H3 . . 119.4 no
C2 C3 H3 . . 119.4 no
C5 C4 C3 . . 119.7(3) no
C5 C4 H4 . . 120.2 no
C3 C4 H4 . . 120.2 no
C4 C5 C6 . . 119.2(3) no
C4 C5 H5 . . 120.4 no
C6 C5 H5 . . 120.4 no
C5 C6 C7 . . 122.8(3) no
C5 C6 N1 . . 117.6(3) no
C7 C6 N1 . . 119.5(3) no
C2 C7 C6 . . 117.1(3) no
C2 C7 C8 . . 120.3(3) no
C6 C7 C8 . . 122.2(3) no
O4 C8 O3 . . 126.6(3) no
O4 C8 C7 . . 115.2(3) no
O3 C8 C7 . . 118.2(3) no
O8 C9 O7 . . 122.2(3) no
O8 C9 C10 . . 123.5(3) no
O7 C9 C10 . . 114.3(3) no
C11 C10 C15 . . 121.0(3) no
C11 C10 C9 . . 118.5(3) no
C15 C10 C9 . . 120.5(3) no
C12 C11 C10 . . 120.6(4) no
C12 C11 H11 . . 119.7 no
C10 C11 H11 . . 119.7 no
C11 C12 C13 . . 119.8(3) no
C11 C12 H12 . . 120.1 no
C13 C12 H12 . . 120.1 no
C12 C13 C14 . . 119.4(4) no
C12 C13 H13 . . 120.3 no
C14 C13 H13 . . 120.3 no
C13 C14 C15 . . 122.5(3) no
C13 C14 N2 . . 116.9(3) no
C15 C14 N2 . . 120.5(3) no
C14 C15 C10 . . 116.6(3) no
C14 C15 C16 . . 123.3(3) no
C10 C15 C16 . . 120.1(3) no
O10 C16 O9 . . 126.7(3) no
O10 C16 C15 . . 115.8(3) no
O9 C16 C15 . . 117.4(3) no
H16A O16 H16B . . 115.9 no
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 O13 . 2.466(2) y
La1 O3 . 2.491(2) y
La1 O9 . 2.511(2) y
La1 O8 . 2.528(2) y
La1 O2 . 2.535(2) y
La1 O15 . 2.543(2) y
La1 O1 2_676 2.610(2) y
La1 O14 . 2.615(2) y
La1 O2 2_676 2.622(2) y
La1 C1 2_676 2.998(3) no
O1 C1 . 1.253(4) no
O1 La1 2_676 2.610(2) no
O2 C1 . 1.277(4) no
O2 La1 2_676 2.622(2) no
O3 C8 . 1.270(4) no
O4 C8 . 1.228(4) no
O5 N1 . 1.203(4) no
O6 N1 . 1.207(4) no
O7 C9 . 1.300(4) y
O7 H7 . 0.85 no
O8 C9 . 1.216(4) y
O9 C16 . 1.264(4) y
O10 C16 . 1.242(4) y
O11 N2 . 1.214(4) no
O12 N2 . 1.215(4) no
O13 H13A . 0.85 no
O13 H13B . 0.85 no
O14 H14A . 0.85 no
O14 H14B . 0.85 no
O15 H15A . 0.90 no
O15 H15B . 0.86 no
N1 C6 . 1.475(4) no
N2 C14 . 1.473(5) no
C1 C2 . 1.495(4) no
C1 La1 2_676 2.998(3) no
C2 C7 . 1.392(4) no
C2 C3 . 1.400(4) no
C3 C4 . 1.378(5) no
C3 H3 . 0.9300 no
C4 C5 . 1.370(5) no
C4 H4 . 0.9300 no
C5 C6 . 1.382(5) no
C5 H5 . 0.9300 no
C6 C7 . 1.398(4) no
C7 C8 . 1.529(4) no
C9 C10 . 1.491(5) no
C10 C11 . 1.393(5) no
C10 C15 . 1.401(5) no
C11 C12 . 1.372(5) no
C11 H11 . 0.9300 no
C12 C13 . 1.376(6) no
C12 H12 . 0.9300 no
C13 C14 . 1.389(5) no
C13 H13 . 0.9300 no
C14 C15 . 1.390(5) no
C15 C16 . 1.530(5) no
O16 H16A . 0.85 no
O16 H16B . 0.85 no
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
_geom_hbond_publ_flag
O7 H7 O16 1_465 0.85 1.761 2.599(4) 168 y
O13 H13A O16 1_465 0.85 2.039 2.881(4) 169 y
O13 H13B O4 2_576 0.85 1.815 2.659(3) 169 y
O14 H14A O9 2_676 0.85 2.194 3.036(3) 170 no
O14 H14B O3 2_576 0.85 2.066 2.916(4) 174 y
O15 H15A O10 . 0.90 1.910 2.794(4) 168 no
O15 H15B O1 1_565 0.86 1.883 2.734(4) 168 y
O16 H16A O10 1_545 0.85 2.036 2.756(4) 142 y
O16 H16B O4 1_655 0.85 1.906 2.747(4) 169 y
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
_geom_torsion_publ_flag
O13 La1 O2 C1 . . 117.7(3) no
O3 La1 O2 C1 . . 70.6(3) no
O9 La1 O2 C1 . . -27.6(3) no
O8 La1 O2 C1 . . 17.8(3) no
O15 La1 O2 C1 . . -72.3(3) no
O1 La1 O2 C1 2_676 . -149.8(3) no
O14 La1 O2 C1 . . 153.7(3) no
O2 La1 O2 C1 2_676 . -129.5(4) no
C1 La1 O2 C1 2_676 . -141.4(3) no
O13 La1 O2 La1 . 2_676 -112.87(12) no
O3 La1 O2 La1 . 2_676 -159.93(10) no
O9 La1 O2 La1 . 2_676 101.89(9) no
O8 La1 O2 La1 . 2_676 147.28(8) no
O15 La1 O2 La1 . 2_676 57.15(12) no
O1 La1 O2 La1 2_676 2_676 -20.32(11) no
O14 La1 O2 La1 . 2_676 -76.84(9) no
O2 La1 O2 La1 2_676 2_676 0.0 no
C1 La1 O2 La1 2_676 2_676 -11.96(9) no
O13 La1 O3 C8 . . -161.3(3) no
O9 La1 O3 C8 . . 61.1(3) no
O8 La1 O3 C8 . . 129.1(3) no
O2 La1 O3 C8 . . -7.9(3) no
O15 La1 O3 C8 . . 117.8(3) no
O1 La1 O3 C8 2_676 . -110.1(3) no
O14 La1 O3 C8 . . -83.7(3) no
O2 La1 O3 C8 2_676 . -33.7(3) no
C1 La1 O3 C8 2_676 . -69.1(3) no
O13 La1 O8 C9 . . -122.6(5) no
O3 La1 O8 C9 . . -33.8(4) no
O9 La1 O8 C9 . . 63.3(4) no
O2 La1 O8 C9 . . 17.4(5) no
O15 La1 O8 C9 . . 139.1(4) no
O1 La1 O8 C9 2_676 . -176.0(4) no
O14 La1 O8 C9 . . -85.0(4) no
O2 La1 O8 C9 2_676 . 121.6(4) no
C1 La1 O8 C9 2_676 . 163.5(4) no
O13 La1 O9 C16 . . 11.8(3) no
O3 La1 O9 C16 . . 92.5(2) no
O8 La1 O9 C16 . . 19.9(2) no
O2 La1 O9 C16 . . 161.1(2) no
O15 La1 O9 C16 . . -55.6(2) no
O1 La1 O9 C16 2_676 . -94.2(2) no
O14 La1 O9 C16 . . 163.2(2) no
O2 La1 O9 C16 2_676 . -134.0(2) no
C1 La1 O9 C16 2_676 . -117.5(2) no
La1 O1 C1 O2 2_676 . -8.1(3) no
La1 O1 C1 C2 2_676 . 169.8(2) no
La1 O2 C1 O1 . . 142.4(3) no
La1 O2 C1 O1 2_676 . 8.1(3) no
La1 O2 C1 C2 . . -35.5(5) no
La1 O2 C1 C2 2_676 . -169.8(3) no
La1 O2 C1 La1 . 2_676 134.4(3) no
O1 C1 C2 C7 . . 150.0(3) no
O2 C1 C2 C7 . . -32.1(5) no
O1 C1 C2 C3 . . -28.7(4) no
O2 C1 C2 C3 . . 149.2(3) no
C7 C2 C3 C4 . . 0.2(5) no
C1 C2 C3 C4 . . 178.9(3) no
C2 C3 C4 C5 . . -0.9(5) no
C3 C4 C5 C6 . . 0.7(5) no
C4 C5 C6 C7 . . 0.1(5) no
C4 C5 C6 N1 . . -177.5(3) no
O5 N1 C6 C5 . . -175.2(4) no
O6 N1 C6 C5 . . 4.5(5) no
O5 N1 C6 C7 . . 7.1(5) no
O6 N1 C6 C7 . . -173.2(3) no
C3 C2 C7 C6 . . 0.7(5) no
C1 C2 C7 C6 . . -178.0(3) no
C3 C2 C7 C8 . . 174.1(3) no
C1 C2 C7 C8 . . -4.6(5) no
C5 C6 C7 C2 . . -0.8(5) no
N1 C6 C7 C2 . . 176.8(3) no
C5 C6 C7 C8 . . -174.1(3) no
N1 C6 C7 C8 . . 3.5(5) no
La1 O3 C8 O4 . . 111.4(3) no
La1 O3 C8 C7 . . -66.6(4) no
C2 C7 C8 O4 . . -88.7(4) no
C6 C7 C8 O4 . . 84.4(4) no
C2 C7 C8 O3 . . 89.6(4) no
C6 C7 C8 O3 . . -97.3(4) no
La1 O8 C9 O7 . . 132.3(4) no
La1 O8 C9 C10 . . -48.7(6) no
O8 C9 C10 C11 . . 159.7(3) no
O7 C9 C10 C11 . . -21.2(5) no
O8 C9 C10 C15 . . -20.7(5) no
O7 C9 C10 C15 . . 158.4(3) no
C15 C10 C11 C12 . . -1.4(5) no
C9 C10 C11 C12 . . 178.2(3) no
C10 C11 C12 C13 . . -0.1(6) no
C11 C12 C13 C14 . . 1.7(6) no
C12 C13 C14 C15 . . -1.9(6) no
C12 C13 C14 N2 . . 180.0(3) no
O11 N2 C14 C13 . . -179.3(3) no
O12 N2 C14 C13 . . 1.4(5) no
O11 N2 C14 C15 . . 2.6(5) no
O12 N2 C14 C15 . . -176.7(3) no
C13 C14 C15 C10 . . 0.5(5) no
N2 C14 C15 C10 . . 178.5(3) no
C13 C14 C15 C16 . . -176.4(3) no
N2 C14 C15 C16 . . 1.6(5) no
C11 C10 C15 C14 . . 1.1(5) no
C9 C10 C15 C14 . . -178.5(3) no
C11 C10 C15 C16 . . 178.2(3) no
C9 C10 C15 C16 . . -1.4(5) no
La1 O9 C16 O10 . . 79.6(4) no
La1 O9 C16 C15 . . -96.2(3) no
C14 C15 C16 O10 . . 89.6(4) no
C10 C15 C16 O10 . . -87.3(4) no
C14 C15 C16 O9 . . -94.1(4) no
C10 C15 C16 O9 . . 89.0(4) no
