#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:55:24 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/39/7703985.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_7703985
loop_
_publ_author_name
'Shao, Jingjing'
'Zhou, Hairong'
'Wang, Yaorong'
'Luo, Yunjie'
'Yao, Yingming'
_publ_section_title
;
 Lanthanum complexes stabilized by a pentadentate Schiff-base ligand:
 synthesis, characterization, and reactivity in statistical
 copolymerization of ε-caprolactone and l-lactide.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5842
_journal_page_last               5850
_journal_paper_doi               10.1039/d0dt00179a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C41 H58 La N3 O3, 1.5(C4 H8 O)'
_chemical_formula_sum            'C47 H70 La N3 O4.5'
_chemical_formula_weight         887.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc24d38y
_audit_creation_date             2019-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-15 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                114.717(4)
_cell_angle_beta                 101.976(4)
_cell_angle_gamma                104.959(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9998(5)
_cell_length_b                   14.5735(5)
_cell_length_c                   15.2374(7)
_cell_measurement_reflns_used    9081
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6630
_cell_measurement_theta_min      3.2470
_cell_volume                     2364.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.839
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9648
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0419
_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)+(0.0542P)²+2.7195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8267
_reflns_number_total             9648
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00179a2.cif
_cod_data_source_block           g130704a
_cod_depositor_comments
'Adding full bibliography for 7703981--7703985.cif.'
_cod_original_cell_volume        2364.13(18)
_cod_original_formula_sum        'C47 H70 La N3 O4.50'
_cod_database_code               7703985
_shelx_shelxl_version_number     2016/4
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C47 = C47-C48 = C48-C49
 1.52 with sigma of 0.02
 O5-C46 = O5-C49
 1.42 with sigma of 0.02
 H2-N2
 0.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O5) = Uiso(C46) = Uiso(C47) = Uiso(C48) = Uiso(C49)
4. Others
 Fixed Sof: O5(0.5) C46(0.5) H46A(0.5) H46B(0.5) C47(0.5) H47A(0.5) H47B(0.5)
 C48(0.5) H48A(0.5) H48B(0.5) C49(0.5) H49A(0.5) H49B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C35(H35A,H35B), C46(H46A,
 H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C8AA(H8AA,H8AB),
 C0BA(H0BA,H0BB), C7AA(H7AA,H7AB), C9AA(H9AA,H9AB)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C22(H22), C24(H24), C26(H26), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C0AA(H0AA,H0AB,H0AC),
 C2AA(H2AA,H2AB,H2AC), C1AA(H1AA,H1AB,H1AC), C4AA(H4AA,H4AB,H4AC), C5AA(H5AA,
 H5AB,H5AC), C3AA(H3AA,H3AB,H3AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.66581(2) 0.51818(2) 0.52618(2) 0.02788(8) Uani 1 1 d . . . . .
N1 N 0.6871(3) 0.5230(3) 0.3609(2) 0.0350(7) Uani 1 1 d . . . . .
N2 N 0.6183(3) 0.3185(3) 0.3510(3) 0.0419(8) Uani 1 1 d D . . . .
H2 H 0.550(2) 0.280(3) 0.346(3) 0.050 Uiso 1 1 d DR . . . .
N3 N 0.8173(3) 0.4292(3) 0.5373(2) 0.0358(7) Uani 1 1 d . . . . .
O1 O 0.8201(2) 0.6765(2) 0.56860(19) 0.0355(6) Uani 1 1 d . . . . .
O2 O 0.7399(2) 0.5468(2) 0.69187(19) 0.0371(6) Uani 1 1 d . . . . .
O3 O 0.4743(2) 0.4040(2) 0.5029(2) 0.0350(6) Uani 1 1 d . . . . .
C1 C 0.5955(3) 0.4285(3) 0.2688(3) 0.0453(10) Uani 1 1 d . . . . .
H1A H 0.596341 0.435013 0.207491 0.054 Uiso 1 1 calc R . . . .
H1B H 0.521436 0.424868 0.275741 0.054 Uiso 1 1 calc R . . . .
C2 C 0.6130(4) 0.3267(3) 0.2573(3) 0.0482(11) Uani 1 1 d . . . . .
H2A H 0.550107 0.262089 0.197577 0.058 Uiso 1 1 calc R . . . .
H2B H 0.684170 0.328122 0.244624 0.058 Uiso 1 1 calc R . . . .
C3 C 0.6972(4) 0.2670(3) 0.3723(4) 0.0501(11) Uani 1 1 d . . . . .
H3A H 0.696830 0.212464 0.306752 0.060 Uiso 1 1 calc R . . . .
H3B H 0.671420 0.229150 0.408648 0.060 Uiso 1 1 calc R . . . .
C4 C 0.8162(4) 0.3519(3) 0.4372(3) 0.0444(10) Uani 1 1 d . . . . .
H4A H 0.868474 0.316377 0.447624 0.053 Uiso 1 1 calc R . . . .
H4B H 0.841660 0.391027 0.401792 0.053 Uiso 1 1 calc R . . . .
C5 C 0.8885(3) 0.7236(3) 0.5345(3) 0.0301(8) Uani 1 1 d . . . . .
C6 C 0.9943(3) 0.8158(3) 0.6032(3) 0.0323(8) Uani 1 1 d . . . . .
C7 C 1.0619(3) 0.8611(3) 0.5604(3) 0.0377(9) Uani 1 1 d . . . . .
H7 H 1.131497 0.920641 0.605950 0.045 Uiso 1 1 calc R . . . .
C8 C 1.0340(3) 0.8243(3) 0.4537(3) 0.0380(9) Uani 1 1 d . . . . .
C9 C 0.9333(3) 0.7361(3) 0.3895(3) 0.0368(8) Uani 1 1 d . . . . .
H9 H 0.911351 0.708977 0.317730 0.044 Uiso 1 1 calc R . . . .
C10 C 0.8613(3) 0.6844(3) 0.4268(3) 0.0327(8) Uani 1 1 d . . . . .
C11 C 0.7608(3) 0.5890(3) 0.3484(3) 0.0358(8) Uani 1 1 d . . . . .
H11 H 0.748224 0.573598 0.279853 0.043 Uiso 1 1 calc R . . . .
C12 C 1.0317(3) 0.8635(3) 0.7215(3) 0.0379(9) Uani 1 1 d . . . . .
C13 C 1.0436(4) 0.7759(3) 0.7489(3) 0.0459(10) Uani 1 1 d . . . . .
H13A H 0.973476 0.710883 0.709243 0.069 Uiso 1 1 calc GR . . . .
H13B H 1.058495 0.803956 0.822236 0.069 Uiso 1 1 calc GR . . . .
H13C H 1.106350 0.757506 0.732560 0.069 Uiso 1 1 calc GR . . . .
C14 C 1.1466(4) 0.9618(4) 0.7801(4) 0.0539(12) Uani 1 1 d . . . . .
H14A H 1.204836 0.939374 0.757336 0.081 Uiso 1 1 calc GR . . . .
H14B H 1.167285 0.988475 0.853793 0.081 Uiso 1 1 calc GR . . . .
H14C H 1.140480 1.019698 0.766145 0.081 Uiso 1 1 calc GR . . . .
C15 C 0.9430(4) 0.9035(4) 0.7602(4) 0.0524(11) Uani 1 1 d . . . . .
H15A H 0.932702 0.956295 0.739845 0.079 Uiso 1 1 calc GR . . . .
H15B H 0.969357 0.937850 0.835049 0.079 Uiso 1 1 calc GR . . . .
H15C H 0.870922 0.841663 0.730134 0.079 Uiso 1 1 calc GR . . . .
C16 C 1.1164(4) 0.8784(4) 0.4144(4) 0.0481(11) Uani 1 1 d . . . . .
C20 C 0.8350(3) 0.5646(3) 0.7592(3) 0.0337(8) Uani 1 1 d . . . . .
C21 C 0.8647(3) 0.6319(3) 0.8681(3) 0.0366(8) Uani 1 1 d . . . . .
C22 C 0.9690(4) 0.6508(3) 0.9335(3) 0.0418(9) Uani 1 1 d . . . . .
H22 H 0.989374 0.697677 1.004824 0.050 Uiso 1 1 calc R . . . .
C23 C 1.0458(3) 0.6057(3) 0.9018(3) 0.0414(9) Uani 1 1 d . . . . .
C24 C 1.0145(3) 0.5381(3) 0.7975(3) 0.0407(9) Uani 1 1 d . . . . .
H24 H 1.063291 0.504594 0.773141 0.049 Uiso 1 1 calc R . . . .
C25 C 0.9115(3) 0.5172(3) 0.7255(3) 0.0345(8) Uani 1 1 d . . . . .
C26 C 0.8928(3) 0.4467(3) 0.6172(3) 0.0370(9) Uani 1 1 d . . . . .
H26 H 0.942234 0.409739 0.604819 0.044 Uiso 1 1 calc R . . . .
C27 C 0.7830(4) 0.6805(4) 0.9110(3) 0.0445(10) Uani 1 1 d . . . . .
C28 C 0.7562(5) 0.7535(4) 0.8687(4) 0.0660(14) Uani 1 1 d . . . . .
H28A H 0.826540 0.812498 0.886950 0.099 Uiso 1 1 calc GR . . . .
H28B H 0.705716 0.784101 0.898486 0.099 Uiso 1 1 calc GR . . . .
H28C H 0.719473 0.710306 0.793997 0.099 Uiso 1 1 calc GR . . . .
C29 C 0.8319(5) 0.7500(5) 1.0301(4) 0.0668(15) Uani 1 1 d . . . . .
H29A H 0.849140 0.705445 1.059129 0.100 Uiso 1 1 calc GR . . . .
H29B H 0.776256 0.776278 1.054216 0.100 Uiso 1 1 calc GR . . . .
H29C H 0.901123 0.811948 1.051945 0.100 Uiso 1 1 calc GR . . . .
C30 C 0.6720(4) 0.5856(4) 0.8814(4) 0.0559(12) Uani 1 1 d . . . . .
H30A H 0.635982 0.542224 0.806594 0.084 Uiso 1 1 calc GR . . . .
H30B H 0.620604 0.615165 0.910467 0.084 Uiso 1 1 calc GR . . . .
H30C H 0.689680 0.539724 0.908471 0.084 Uiso 1 1 calc GR . . . .
C31 C 1.1620(4) 0.6364(4) 0.9795(4) 0.0541(12) Uani 1 1 d . . . . .
C35 C 0.4642(4) 0.3271(3) 0.5368(4) 0.0458(10) Uani 1 1 d . . . . .
H35A H 0.401801 0.323300 0.563540 0.055 Uiso 1 1 calc R . . . .
H35B H 0.534724 0.352839 0.594138 0.055 Uiso 1 1 calc R . . . .
C36 C 0.4419(3) 0.2134(3) 0.4540(3) 0.0389(9) Uani 1 1 d . . . . .
C37 C 0.4957(4) 0.1507(4) 0.4742(4) 0.0511(11) Uani 1 1 d . . . . .
H37 H 0.548146 0.179547 0.541002 0.061 Uiso 1 1 calc R . . . .
C38 C 0.4742(5) 0.0465(4) 0.3984(5) 0.0663(15) Uani 1 1 d . . . . .
H38 H 0.511374 0.004572 0.413660 0.080 Uiso 1 1 calc R . . . .
C39 C 0.3982(5) 0.0042(4) 0.3005(5) 0.0742(17) Uani 1 1 d . . . . .
H39 H 0.383907 -0.066565 0.248353 0.089 Uiso 1 1 calc R . . . .
C40 C 0.3435(5) 0.0644(4) 0.2789(5) 0.0719(16) Uani 1 1 d . . . . .
H40 H 0.290852 0.034817 0.212044 0.086 Uiso 1 1 calc R . . . .
C41 C 0.3649(4) 0.1687(4) 0.3547(4) 0.0547(12) Uani 1 1 d . . . . .
H41 H 0.327081 0.209885 0.338988 0.066 Uiso 1 1 calc R . . . .
O5 O 0.4929(15) 0.9743(12) 1.0612(12) 0.155(4) Uiso 0.5 1 d D . P A -1
C46 C 0.410(2) 0.9992(19) 1.0023(17) 0.155(4) Uiso 0.5 1 d D . P A -1
H46A H 0.331501 0.954811 0.987510 0.186 Uiso 0.5 1 calc R . P A -1
H46B H 0.423301 1.077060 1.038198 0.186 Uiso 0.5 1 calc R . P A -1
C47 C 0.4382(19) 0.968(2) 0.9095(17) 0.155(4) Uiso 0.5 1 d D . P A -1
H47A H 0.439699 1.023769 0.888948 0.186 Uiso 0.5 1 calc R . P A -1
H47B H 0.378078 0.898505 0.853428 0.186 Uiso 0.5 1 calc R . P A -1
C48 C 0.550(2) 0.956(2) 0.9227(18) 0.155(4) Uiso 0.5 1 d D . P A -1
H48A H 0.612592 1.024725 0.943476 0.186 Uiso 0.5 1 calc R . P A -1
H48B H 0.548565 0.896863 0.859676 0.186 Uiso 0.5 1 calc R . P A -1
C49 C 0.559(2) 0.9296(18) 1.0087(17) 0.155(4) Uiso 0.5 1 d D . P A -1
H49A H 0.530273 0.850076 0.980453 0.186 Uiso 0.5 1 calc R . P A -1
H49B H 0.638716 0.961898 1.055448 0.186 Uiso 0.5 1 calc R . P A -1
C0AA C 1.1547(6) 1.0022(4) 0.4735(5) 0.086(2) Uani 1 1 d . . . . .
H0AA H 1.088680 1.021466 0.464898 0.129 Uiso 1 1 calc GR . . . .
H0AB H 1.206107 1.034535 0.446902 0.129 Uiso 1 1 calc GR . . . .
H0AC H 1.193867 1.029825 0.546379 0.129 Uiso 1 1 calc GR . . . .
C2AA C 1.0621(6) 0.8415(6) 0.3009(5) 0.099(2) Uani 1 1 d . . . . .
H2AA H 1.050266 0.765356 0.259008 0.149 Uiso 1 1 calc GR . . . .
H2AB H 1.111911 0.886395 0.282259 0.149 Uiso 1 1 calc GR . . . .
H2AC H 0.989255 0.849074 0.288666 0.149 Uiso 1 1 calc GR . . . .
C1AA C 1.2180(6) 0.8471(7) 0.4263(8) 0.118(3) Uani 1 1 d . . . . .
H1AA H 1.253237 0.867762 0.498076 0.177 Uiso 1 1 calc GR . . . .
H1AB H 1.272792 0.884769 0.405825 0.177 Uiso 1 1 calc GR . . . .
H1AC H 1.193409 0.768513 0.382829 0.177 Uiso 1 1 calc GR . . . .
C4AA C 1.1558(6) 0.6459(9) 1.0799(5) 0.136(4) Uani 1 1 d . . . . .
H4AA H 1.108904 0.686483 1.102153 0.204 Uiso 1 1 calc GR . . . .
H4AB H 1.231986 0.684036 1.131961 0.204 Uiso 1 1 calc GR . . . .
H4AC H 1.122423 0.573175 1.070472 0.204 Uiso 1 1 calc GR . . . .
C5AA C 1.2129(8) 0.5536(9) 0.9390(6) 0.188(6) Uani 1 1 d . . . . .
H5AA H 1.157255 0.480961 0.913755 0.281 Uiso 1 1 calc GR . . . .
H5AB H 1.279690 0.569687 0.994099 0.281 Uiso 1 1 calc GR . . . .
H5AC H 1.234953 0.556405 0.882817 0.281 Uiso 1 1 calc GR . . . .
C3AA C 1.2399(7) 0.7445(9) 1.0028(10) 0.197(7) Uani 1 1 d . . . . .
H3AA H 1.239762 0.743113 0.938572 0.296 Uiso 1 1 calc GR . . . .
H3AB H 1.316558 0.760437 1.044072 0.296 Uiso 1 1 calc GR . . . .
H3AC H 1.214416 0.800702 1.040986 0.296 Uiso 1 1 calc GR . . . .
O6AA O 1.5250(12) 0.8004(11) 1.1845(12) 0.275(6) Uiso 1 1 d . . . . .
C8AA C 1.6219(15) 0.7242(15) 1.2500(15) 0.245(8) Uiso 1 1 d . . . . .
H8AA H 1.697793 0.783383 1.284421 0.294 Uiso 1 1 calc R . . . .
H8AB H 1.618580 0.678333 1.282325 0.294 Uiso 1 1 calc R . . . .
C0BA C 1.5632(14) 0.7367(13) 1.1101(13) 0.213(6) Uiso 1 1 d . . . . .
H0BA H 1.627640 0.783884 1.104573 0.255 Uiso 1 1 calc R . . . .
H0BB H 1.501725 0.691816 1.042042 0.255 Uiso 1 1 calc R . . . .
C7AA C 1.5294(15) 0.7713(14) 1.2584(14) 0.230(7) Uiso 1 1 d . . . . .
H7AA H 1.456274 0.715994 1.242746 0.277 Uiso 1 1 calc R . . . .
H7AB H 1.551955 0.834795 1.327047 0.277 Uiso 1 1 calc R . . . .
C9AA C 1.6000(16) 0.6640(15) 1.1480(15) 0.248(8) Uiso 1 1 d . . . . .
H9AA H 1.538583 0.591790 1.116737 0.297 Uiso 1 1 calc R . . . .
H9AB H 1.668172 0.654944 1.134391 0.297 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'
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'
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
N1 La1 La1 99.99(7) . 2_666 ?
N1 La1 N2 62.32(10) . . ?
N1 La1 N3 92.22(10) . . ?
N2 La1 La1 95.24(7) . 2_666 ?
N3 La1 La1 147.35(7) . 2_666 ?
N3 La1 N2 63.94(10) . . ?
O1 La1 La1 126.49(7) . 2_666 ?
O1 La1 N1 68.07(9) . . ?
O1 La1 N2 119.33(9) . . ?
O1 La1 N3 86.16(10) . . ?
O1 La1 O3 158.86(9) . . ?
O1 La1 O3 92.72(9) . 2_666 ?
O2 La1 La1 106.47(6) . 2_666 ?
O2 La1 N1 152.54(10) . . ?
O2 La1 N2 121.14(10) . . ?
O2 La1 N3 69.24(9) . . ?
O2 La1 O1 89.92(9) . . ?
O2 La1 O3 91.11(9) . . ?
O2 La1 O3 116.94(9) . 2_666 ?
O3 La1 La1 33.81(6) . 2_666 ?
O3 La1 La1 34.28(6) 2_666 2_666 ?
O3 La1 N1 81.66(9) 2_666 . ?
O3 La1 N1 115.41(9) . . ?
O3 La1 N2 111.60(10) 2_666 . ?
O3 La1 N2 77.69(9) . . ?
O3 La1 N3 113.88(9) . . ?
O3 La1 N3 173.74(9) 2_666 . ?
O3 La1 O3 68.10(9) 2_666 . ?
C1 N1 La1 109.5(2) . . ?
C11 N1 La1 132.4(2) . . ?
C11 N1 C1 118.1(3) . . ?
C2 N2 La1 113.6(2) . . ?
C2 N2 C3 112.3(3) . . ?
C3 N2 La1 111.3(2) . . ?
C4 N3 La1 114.8(2) . . ?
C26 N3 La1 129.0(3) . . ?
C26 N3 C4 116.2(3) . . ?
C5 O1 La1 145.9(2) . . ?
C20 O2 La1 141.4(2) . . ?
La1 O3 La1 111.90(9) 2_666 . ?
C35 O3 La1 126.1(2) . 2_666 ?
C35 O3 La1 119.0(2) . . ?
N1 C1 C2 108.5(3) . . ?
N2 C2 C1 110.9(3) . . ?
N2 C3 C4 110.5(3) . . ?
N3 C4 C3 109.2(3) . . ?
O1 C5 C6 122.0(3) . . ?
O1 C5 C10 120.9(3) . . ?
C10 C5 C6 117.2(3) . . ?
C5 C6 C12 120.9(3) . . ?
C7 C6 C5 118.2(3) . . ?
C7 C6 C12 120.8(3) . . ?
C6 C7 C8 124.9(4) . . ?
C7 C8 C16 120.6(4) . . ?
C9 C8 C7 116.0(3) . . ?
C9 C8 C16 123.3(4) . . ?
C8 C9 C10 122.5(4) . . ?
C5 C10 C11 123.2(3) . . ?
C9 C10 C5 121.2(3) . . ?
C9 C10 C11 115.6(3) . . ?
N1 C11 C10 128.1(3) . . ?
C13 C12 C6 110.1(3) . . ?
C13 C12 C14 107.8(4) . . ?
C13 C12 C15 109.5(4) . . ?
C14 C12 C6 112.3(3) . . ?
C14 C12 C15 107.3(4) . . ?
C15 C12 C6 109.8(3) . . ?
C0AA C16 C8 111.0(4) . . ?
C2AA C16 C8 112.2(4) . . ?
C2AA C16 C0AA 106.8(5) . . ?
C1AA C16 C8 109.0(4) . . ?
C1AA C16 C0AA 110.2(5) . . ?
C1AA C16 C2AA 107.6(6) . . ?
O2 C20 C21 121.6(3) . . ?
O2 C20 C25 120.7(3) . . ?
C25 C20 C21 117.7(3) . . ?
C20 C21 C27 120.8(4) . . ?
C22 C21 C20 118.0(4) . . ?
C22 C21 C27 121.2(4) . . ?
C21 C22 C23 125.0(4) . . ?
C22 C23 C31 121.2(4) . . ?
C24 C23 C22 116.5(4) . . ?
C24 C23 C31 122.3(4) . . ?
C23 C24 C25 122.1(4) . . ?
C20 C25 C26 124.0(4) . . ?
C24 C25 C20 120.7(4) . . ?
C24 C25 C26 115.3(4) . . ?
N3 C26 C25 127.8(4) . . ?
C21 C27 C29 112.1(4) . . ?
C21 C27 C30 108.5(4) . . ?
C28 C27 C21 111.6(4) . . ?
C28 C27 C29 107.6(4) . . ?
C28 C27 C30 110.0(4) . . ?
C30 C27 C29 106.9(4) . . ?
C4AA C31 C23 112.9(4) . . ?
C5AA C31 C23 112.2(5) . . ?
C5AA C31 C4AA 106.2(7) . . ?
C3AA C31 C23 108.4(5) . . ?
C3AA C31 C4AA 107.5(7) . . ?
C3AA C31 C5AA 109.4(8) . . ?
O3 C35 C36 114.2(4) . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 C41 118.1(4) . . ?
C41 C36 C35 120.3(4) . . ?
C36 C37 C38 121.3(5) . . ?
C39 C38 C37 119.6(5) . . ?
C40 C39 C38 120.1(5) . . ?
C39 C40 C41 120.3(6) . . ?
C40 C41 C36 120.6(5) . . ?
C49 O5 C46 114.3(16) . . ?
C47 C46 O5 99.6(16) . . ?
C46 C47 C48 113.3(18) . . ?
C47 C48 C49 99.6(17) . . ?
O5 C49 C48 105.9(17) . . ?
C7AA O6AA C0BA 110.1(15) . . ?
C9AA C8AA C7AA 105.9(17) . . ?
O6AA C0BA C9AA 105.8(15) . . ?
O6AA C7AA C8AA 100.5(15) . . ?
C8AA C9AA C0BA 100.1(16) . . ?
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 La1 4.0672(4) 2_666 ?
La1 N1 2.618(3) . ?
La1 N2 2.805(3) . ?
La1 N3 2.637(3) . ?
La1 O1 2.365(2) . ?
La1 O2 2.319(3) . ?
La1 O3 2.469(2) . ?
La1 O3 2.439(3) 2_666 ?
N1 C1 1.459(5) . ?
N1 C11 1.276(5) . ?
N2 C2 1.471(5) . ?
N2 C3 1.478(6) . ?
N3 C4 1.464(5) . ?
N3 C26 1.275(5) . ?
O1 C5 1.306(4) . ?
O2 C20 1.317(5) . ?
O3 La1 2.439(3) 2_666 ?
O3 C35 1.406(5) . ?
C1 C2 1.503(6) . ?
C3 C4 1.502(6) . ?
C5 C6 1.437(5) . ?
C5 C10 1.420(5) . ?
C6 C7 1.391(5) . ?
C6 C12 1.542(5) . ?
C7 C8 1.410(6) . ?
C8 C9 1.368(6) . ?
C8 C16 1.534(5) . ?
C9 C10 1.408(5) . ?
C10 C11 1.446(5) . ?
C12 C13 1.533(6) . ?
C12 C14 1.534(5) . ?
C12 C15 1.536(6) . ?
C16 C0AA 1.519(7) . ?
C16 C2AA 1.516(8) . ?
C16 C1AA 1.506(7) . ?
C20 C21 1.429(5) . ?
C20 C25 1.414(5) . ?
C21 C22 1.387(6) . ?
C21 C27 1.532(6) . ?
C22 C23 1.391(6) . ?
C23 C24 1.370(6) . ?
C23 C31 1.533(6) . ?
C24 C25 1.410(6) . ?
C25 C26 1.457(5) . ?
C27 C28 1.529(7) . ?
C27 C29 1.542(6) . ?
C27 C30 1.541(6) . ?
C31 C4AA 1.498(8) . ?
C31 C5AA 1.496(9) . ?
C31 C3AA 1.481(9) . ?
C35 C36 1.507(6) . ?
C36 C37 1.376(6) . ?
C36 C41 1.389(6) . ?
C37 C38 1.378(7) . ?
C38 C39 1.374(8) . ?
C39 C40 1.361(8) . ?
C40 C41 1.378(7) . ?
O5 C46 1.469(16) . ?
O5 C49 1.395(16) . ?
C46 C47 1.449(17) . ?
C47 C48 1.493(17) . ?
C48 C49 1.508(17) . ?
O6AA C0BA 1.409(17) . ?
O6AA C7AA 1.354(17) . ?
C8AA C7AA 1.53(2) . ?
C8AA C9AA 1.35(2) . ?
C0BA C9AA 1.532(19) . ?
