#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:55:24 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/39/7703983.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_7703983
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         'C37 H58 La N3 O3, 2(C4 H8 O)'
_chemical_formula_sum            'C45 H74 La N3 O5'
_chemical_formula_weight         875.98
_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.cc24d37x
_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                94.998(3)
_cell_angle_beta                 107.017(4)
_cell_angle_gamma                104.611(4)
_cell_formula_units_Z            2
_cell_length_a                   12.1234(6)
_cell_length_b                   13.8634(5)
_cell_length_c                   15.2486(6)
_cell_measurement_reflns_used    6727
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      73.8100
_cell_measurement_theta_min      3.9780
_cell_volume                     2335.25(19)
_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 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.900
_diffrn_reflns_theta_min         3.078
_exptl_absorpt_coefficient_mu    7.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63120
_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    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9158
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0878P)²+0.1675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7984
_reflns_number_total             9158
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00179a2.cif
_cod_data_source_block           g130621a
_cod_depositor_comments
'Adding full bibliography for 7703981--7703985.cif.'
_cod_original_cell_volume        2335.24(19)
_cod_database_code               7703983
_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
 O4-C38 = O4-C41
 1.45 with sigma of 0.02
 C38-C39 = C39-C40 = C40-C41
 1.5 with sigma of 0.02
 H2-N2
 0.9 with sigma of 0.02
3. Rigid bond restraints
 C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C31: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O4 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5.a Ternary CH refined with riding coordinates:
 C35(H35)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C0AA(H0AA,H0AB), C3AA(H3AA,H3AB),
 C4AA(H4AA,H4AB), C2AA(H2AA,H2AB)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C22(H22), C24(H24), C26(H26)
5.d 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), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C1AA(H1AA,H1AB,H1AC), C5AA(H5AA,H5AB,H5AC), C6AA(H6AA,H6AB,H6AC),
 C8AA(H8AA,H8AB,H8AC), C7AA(H7AA,H7AB,H7AC), C9AA(H9AA,H9AB,H9AC)
;
_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 0.67681(2) 0.50994(2) 0.53592(2) 0.03007(10) Uani 1 1 d . . . . .
N1 N 0.8868(4) 0.6130(3) 0.5243(3) 0.0446(9) Uani 1 1 d . . . . .
N2 N 0.6923(4) 0.5103(3) 0.3546(3) 0.0432(9) Uani 1 1 d D . . . .
H2 H 0.637(5) 0.530(5) 0.313(4) 0.052 Uiso 1 1 d DR . . . .
N3 N 0.6807(4) 0.3395(3) 0.4442(3) 0.0376(8) Uani 1 1 d . . . . .
O1 O 0.7695(3) 0.6511(2) 0.6552(2) 0.0408(7) Uani 1 1 d . . . . .
O2 O 0.7838(3) 0.4177(2) 0.6348(2) 0.0398(7) Uani 1 1 d . . . . .
O3 O 0.5183(3) 0.5858(2) 0.4601(2) 0.0384(7) Uani 1 1 d . . . . .
C1 C 0.9086(5) 0.5874(5) 0.4358(4) 0.0589(16) Uani 1 1 d . . . . .
H1A H 0.920853 0.520148 0.431310 0.071 Uiso 1 1 calc R . . . .
H1B H 0.981484 0.636638 0.434055 0.071 Uiso 1 1 calc R . . . .
C2 C 0.8017(6) 0.5885(5) 0.3548(4) 0.0545(13) Uani 1 1 d . . . . .
H2A H 0.788579 0.655358 0.359971 0.065 Uiso 1 1 calc R . . . .
H2B H 0.817636 0.574936 0.296272 0.065 Uiso 1 1 calc R . . . .
C3 C 0.6818(5) 0.4105(4) 0.3047(3) 0.0482(12) Uani 1 1 d . . . . .
H3A H 0.762268 0.403854 0.311239 0.058 Uiso 1 1 calc R . . . .
H3B H 0.638140 0.403984 0.238281 0.058 Uiso 1 1 calc R . . . .
C4 C 0.6146(5) 0.3284(4) 0.3454(3) 0.0459(11) Uani 1 1 d . . . . .
H4A H 0.533355 0.334008 0.337322 0.055 Uiso 1 1 calc R . . . .
H4B H 0.607039 0.261668 0.312937 0.055 Uiso 1 1 calc R . . . .
C5 C 0.8763(4) 0.7055(3) 0.7107(3) 0.0363(9) Uani 1 1 d . . . . .
C6 C 0.8942(5) 0.7553(3) 0.8020(3) 0.0406(10) Uani 1 1 d . . . . .
C7 C 1.0132(5) 0.8033(4) 0.8589(3) 0.0451(11) Uani 1 1 d . . . . .
H7 H 1.025213 0.832167 0.920297 0.054 Uiso 1 1 calc R . . . .
C8 C 1.1147(5) 0.8119(4) 0.8322(4) 0.0491(12) Uani 1 1 d . . . . .
C9 C 1.0959(5) 0.7715(4) 0.7420(4) 0.0464(11) Uani 1 1 d . . . . .
H9 H 1.162364 0.779263 0.720542 0.056 Uiso 1 1 calc R . . . .
C10 C 0.9792(4) 0.7184(4) 0.6800(3) 0.0399(10) Uani 1 1 d . . . . .
C11 C 0.9738(4) 0.6784(4) 0.5877(4) 0.0445(11) Uani 1 1 d . . . . .
H11 H 1.043767 0.703906 0.572060 0.053 Uiso 1 1 calc R . . . .
C12 C 0.7887(5) 0.7551(4) 0.8374(3) 0.0470(11) Uani 1 1 d . . . . .
C13 C 0.7069(6) 0.8074(5) 0.7752(4) 0.0570(13) Uani 1 1 d . . . . .
H13A H 0.752137 0.876727 0.777936 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.638971 0.806868 0.796670 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.677714 0.771595 0.711491 0.086 Uiso 1 1 calc GR . . . .
C14 C 0.7159(7) 0.6478(5) 0.8372(5) 0.0690(18) Uani 1 1 d . . . . .
H14A H 0.649823 0.650432 0.860020 0.103 Uiso 1 1 calc GR . . . .
H14B H 0.767670 0.614986 0.877139 0.103 Uiso 1 1 calc GR . . . .
H14C H 0.684059 0.609828 0.774200 0.103 Uiso 1 1 calc GR . . . .
C15 C 0.8304(7) 0.8154(6) 0.9373(5) 0.0711(18) Uani 1 1 d . . . . .
H15A H 0.872328 0.885266 0.938218 0.107 Uiso 1 1 calc GR . . . .
H15B H 0.884372 0.785890 0.979251 0.107 Uiso 1 1 calc GR . . . .
H15C H 0.760794 0.812965 0.957046 0.107 Uiso 1 1 calc GR . . . .
C16 C 1.2420(6) 0.8645(5) 0.9027(5) 0.0654(17) Uani 1 1 d . . . . .
C20 C 0.8248(4) 0.3402(3) 0.6423(3) 0.0330(8) Uani 1 1 d . . . . .
C21 C 0.9028(4) 0.3284(4) 0.7299(3) 0.0397(9) Uani 1 1 d . . . . .
C22 C 0.9440(5) 0.2442(4) 0.7322(4) 0.0428(10) Uani 1 1 d . . . . .
H22 H 0.995203 0.237813 0.789681 0.051 Uiso 1 1 calc R . . . .
C23 C 0.9156(5) 0.1667(4) 0.6554(4) 0.0450(11) Uani 1 1 d . . . . .
C24 C 0.8416(5) 0.1798(4) 0.5723(4) 0.0438(10) Uani 1 1 d . . . . .
H24 H 0.820229 0.130565 0.519065 0.053 Uiso 1 1 calc R . . . .
C25 C 0.7970(4) 0.2638(3) 0.5640(3) 0.0354(9) Uani 1 1 d . . . . .
C26 C 0.7252(4) 0.2688(3) 0.4707(3) 0.0379(9) Uani 1 1 d . . . . .
H26 H 0.709617 0.213242 0.424358 0.046 Uiso 1 1 calc R . . . .
C27 C 0.9365(5) 0.4061(4) 0.8188(3) 0.0463(11) Uani 1 1 d . . . . .
C28 C 1.0039(7) 0.5092(5) 0.8061(5) 0.0646(16) Uani 1 1 d . . . . .
H28A H 1.024631 0.557978 0.862298 0.097 Uiso 1 1 calc GR . . . .
H28B H 0.953126 0.530403 0.754013 0.097 Uiso 1 1 calc GR . . . .
H28C H 1.076916 0.505326 0.793931 0.097 Uiso 1 1 calc GR . . . .
C29 C 0.8202(7) 0.4096(6) 0.8390(4) 0.0643(16) Uani 1 1 d . . . . .
H29A H 0.840548 0.456029 0.896545 0.096 Uiso 1 1 calc GR . . . .
H29B H 0.777430 0.342437 0.844882 0.096 Uiso 1 1 calc GR . . . .
H29C H 0.769228 0.432344 0.788247 0.096 Uiso 1 1 calc GR . . . .
C30 C 1.0168(8) 0.3774(6) 0.9037(4) 0.072(2) Uani 1 1 d . . . . .
H30A H 1.087959 0.368558 0.891250 0.109 Uiso 1 1 calc GR . . . .
H30B H 0.972579 0.314695 0.916813 0.109 Uiso 1 1 calc GR . . . .
H30C H 1.040886 0.430740 0.957076 0.109 Uiso 1 1 calc GR . . . .
C31 C 0.9686(6) 0.0776(4) 0.6667(5) 0.0623(16) Uani 1 1 d . U . . .
C35 C 0.5628(8) 0.6785(4) 0.4336(4) 0.069(2) Uani 1 1 d . . . . .
H35 H 0.644971 0.677544 0.435870 0.083 Uiso 1 1 calc R . . . .
C36 C 0.5865(10) 0.7677(5) 0.4968(6) 0.091(3) Uani 1 1 d . . . . .
H36A H 0.511286 0.774798 0.502764 0.137 Uiso 1 1 calc GR . . . .
H36B H 0.624932 0.825754 0.473901 0.137 Uiso 1 1 calc GR . . . .
H36C H 0.639442 0.763951 0.557093 0.137 Uiso 1 1 calc GR . . . .
C37 C 0.5044(7) 0.6784(6) 0.3332(5) 0.0695(18) Uani 1 1 d . . . . .
H37A H 0.498315 0.615045 0.296869 0.104 Uiso 1 1 calc GR . . . .
H37B H 0.552480 0.734280 0.313783 0.104 Uiso 1 1 calc GR . . . .
H37C H 0.424405 0.685623 0.323379 0.104 Uiso 1 1 calc GR . . . .
O4 O 0.4234(10) 0.4263(8) 0.8611(7) 0.142(3) Uiso 1 1 d D U . . .
C38 C 0.5420(13) 0.4271(11) 0.9108(10) 0.132(4) Uiso 1 1 d D U . . .
H38A H 0.582939 0.490109 0.955983 0.159 Uiso 1 1 calc R . . . .
H38B H 0.587526 0.423583 0.867645 0.159 Uiso 1 1 calc R . . . .
C39 C 0.538(2) 0.3413(17) 0.9589(18) 0.231(11) Uiso 1 1 d D U . . .
H39A H 0.560820 0.363378 1.026254 0.277 Uiso 1 1 calc R . . . .
H39B H 0.592828 0.304424 0.946997 0.277 Uiso 1 1 calc R . . . .
C40 C 0.412(2) 0.2775(19) 0.9207(18) 0.217(10) Uiso 1 1 d D U . . .
H40A H 0.405512 0.219264 0.875993 0.261 Uiso 1 1 calc R . . . .
H40B H 0.384267 0.252196 0.970815 0.261 Uiso 1 1 calc R . . . .
C41 C 0.3392(19) 0.3386(15) 0.8746(16) 0.199(8) Uiso 1 1 d D U . . .
H41A H 0.281359 0.300542 0.814686 0.239 Uiso 1 1 calc R . . . .
H41B H 0.294700 0.359337 0.913500 0.239 Uiso 1 1 calc R . . . .
C0AA C 0.5692(15) 0.0279(12) 0.3143(11) 0.137(5) Uiso 1 1 d . . . . .
H0AA H 0.652245 0.025194 0.326506 0.164 Uiso 1 1 calc R . . . .
H0AB H 0.566103 0.094778 0.299613 0.164 Uiso 1 1 calc R . . . .
O1AA O 0.5389(15) 0.0152(11) 0.3863(11) 0.191(5) Uiso 1 1 d . . . . .
C3AA C 0.3781(13) -0.0823(10) 0.2576(9) 0.120(4) Uiso 1 1 d . . . . .
H3AA H 0.316562 -0.054463 0.220702 0.144 Uiso 1 1 calc R . . . .
H3AB H 0.346691 -0.156359 0.244901 0.144 Uiso 1 1 calc R . . . .
C4AA C 0.4091(17) -0.0453(14) 0.3527(12) 0.155(6) Uiso 1 1 d . . . . .
H4AA H 0.396485 -0.101584 0.386889 0.186 Uiso 1 1 calc R . . . .
H4AB H 0.358873 -0.002707 0.362488 0.186 Uiso 1 1 calc R . . . .
C2AA C 0.4891(16) -0.0498(13) 0.2349(12) 0.148(5) Uiso 1 1 d . . . . .
H2AA H 0.522772 -0.106273 0.228291 0.178 Uiso 1 1 calc R . . . .
H2AB H 0.474944 -0.022005 0.177091 0.178 Uiso 1 1 calc R . . . .
C1AA C 0.8877(11) -0.0145(6) 0.5940(9) 0.128(5) Uani 1 1 d . . . . .
H1AA H 0.811922 -0.038638 0.605867 0.192 Uiso 1 1 calc GR . . . .
H1AB H 0.927142 -0.067497 0.597232 0.192 Uiso 1 1 calc GR . . . .
H1AC H 0.872359 0.003831 0.532569 0.192 Uiso 1 1 calc GR . . . .
C5AA C 1.0942(9) 0.1094(7) 0.6578(10) 0.107(4) Uani 1 1 d . . . . .
H5AA H 1.089056 0.131150 0.598302 0.160 Uiso 1 1 calc GR . . . .
H5AB H 1.127327 0.052523 0.661515 0.160 Uiso 1 1 calc GR . . . .
H5AC H 1.146116 0.164819 0.707790 0.160 Uiso 1 1 calc GR . . . .
C6AA C 0.9825(12) 0.0481(7) 0.7622(8) 0.110(4) Uani 1 1 d . . . . .
H6AA H 1.046928 0.100201 0.809018 0.165 Uiso 1 1 calc GR . . . .
H6AB H 1.001679 -0.015691 0.762935 0.165 Uiso 1 1 calc GR . . . .
H6AC H 0.907637 0.041003 0.775576 0.165 Uiso 1 1 calc GR . . . .
C8AA C 1.3408(7) 0.8381(8) 0.8704(6) 0.084(2) Uani 1 1 d . . . . .
H8AA H 1.323540 0.765159 0.857248 0.127 Uiso 1 1 calc GR . . . .
H8AB H 1.418132 0.866809 0.919001 0.127 Uiso 1 1 calc GR . . . .
H8AC H 1.343178 0.865739 0.814442 0.127 Uiso 1 1 calc GR . . . .
C7AA C 1.2524(9) 0.8219(13) 0.9936(6) 0.140(6) Uani 1 1 d . . . . .
H7AA H 1.196655 0.840272 1.021624 0.210 Uiso 1 1 calc GR . . . .
H7AB H 1.334109 0.849812 1.036398 0.210 Uiso 1 1 calc GR . . . .
H7AC H 1.233024 0.748761 0.980172 0.210 Uiso 1 1 calc GR . . . .
C9AA C 1.2635(11) 0.9768(8) 0.9186(12) 0.161(8) Uani 1 1 d . . . . .
H9AA H 1.251272 1.000454 0.859425 0.242 Uiso 1 1 calc GR . . . .
H9AB H 1.345543 1.009582 0.959100 0.242 Uiso 1 1 calc GR . . . .
H9AC H 1.207574 0.993186 0.947532 0.242 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 144.17(11) . 2_666 ?
N1 La1 N2 63.72(13) . . ?
N1 La1 N3 92.64(13) . . ?
N2 La1 La1 96.22(9) . 2_666 ?
N3 La1 La1 103.88(8) . 2_666 ?
N3 La1 N2 62.00(13) . . ?
O1 La1 La1 104.00(9) . 2_666 ?
O1 La1 N1 69.42(13) . . ?
O1 La1 N2 123.23(13) . . ?
O1 La1 N3 150.67(12) . . ?
O1 La1 O2 88.14(11) . . ?
O1 La1 O3 91.19(12) . . ?
O1 La1 O3 112.41(12) . 2_666 ?
O2 La1 La1 128.35(9) . 2_666 ?
O2 La1 N1 87.28(14) . . ?
O2 La1 N2 118.68(12) . . ?
O2 La1 N3 67.35(11) . . ?
O2 La1 O3 94.05(12) . 2_666 ?
O2 La1 O3 161.12(12) . . ?
O3 La1 La1 34.09(7) . 2_666 ?
O3 La1 La1 34.71(7) 2_666 2_666 ?
O3 La1 N1 177.74(11) 2_666 . ?
O3 La1 N1 110.12(13) . . ?
O3 La1 N2 77.09(12) . . ?
O3 La1 N2 114.03(12) 2_666 . ?
O3 La1 N3 117.25(11) . . ?
O3 La1 N3 86.21(12) 2_666 . ?
O3 La1 O3 68.80(12) 2_666 . ?
C1 N1 La1 116.0(3) . . ?
C11 N1 La1 127.7(3) . . ?
C11 N1 C1 116.2(4) . . ?
C2 N2 La1 111.3(3) . . ?
C3 N2 La1 114.7(3) . . ?
C3 N2 C2 111.6(4) . . ?
C4 N3 La1 109.9(3) . . ?
C26 N3 La1 132.5(3) . . ?
C26 N3 C4 117.6(4) . . ?
C5 O1 La1 141.1(3) . . ?
C20 O2 La1 147.8(3) . . ?
La1 O3 La1 111.20(12) 2_666 . ?
C35 O3 La1 134.8(4) . 2_666 ?
C35 O3 La1 113.6(4) . . ?
N1 C1 C2 109.6(5) . . ?
N2 C2 C1 109.8(5) . . ?
N2 C3 C4 109.0(4) . . ?
N3 C4 C3 109.1(4) . . ?
O1 C5 C6 121.9(5) . . ?
O1 C5 C10 120.2(4) . . ?
C6 C5 C10 117.9(4) . . ?
C5 C6 C12 121.8(4) . . ?
C7 C6 C5 117.3(5) . . ?
C7 C6 C12 120.9(4) . . ?
C8 C7 C6 125.5(5) . . ?
C7 C8 C16 120.5(5) . . ?
C9 C8 C7 116.8(5) . . ?
C9 C8 C16 122.7(6) . . ?
C8 C9 C10 121.9(5) . . ?
C5 C10 C11 124.1(4) . . ?
C9 C10 C5 120.2(5) . . ?
C9 C10 C11 115.6(5) . . ?
N1 C11 C10 128.9(5) . . ?
C6 C12 C13 108.8(5) . . ?
C6 C12 C14 111.6(5) . . ?
C6 C12 C15 112.3(5) . . ?
C13 C12 C14 109.5(6) . . ?
C13 C12 C15 106.5(5) . . ?
C14 C12 C15 108.0(5) . . ?
C8 C16 C7AA 108.7(6) . . ?
C8AA C16 C8 112.0(6) . . ?
C8AA C16 C7AA 104.1(8) . . ?
C9AA C16 C8 110.0(7) . . ?
C9AA C16 C8AA 110.3(9) . . ?
C9AA C16 C7AA 111.7(11) . . ?
O2 C20 C21 121.6(4) . . ?
O2 C20 C25 121.4(4) . . ?
C25 C20 C21 117.0(4) . . ?
C20 C21 C27 120.8(4) . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 C27 120.9(4) . . ?
C21 C22 C23 125.5(5) . . ?
C22 C23 C31 120.5(5) . . ?
C24 C23 C22 115.3(5) . . ?
C24 C23 C31 124.1(5) . . ?
C23 C24 C25 122.6(5) . . ?
C20 C25 C26 122.9(4) . . ?
C24 C25 C20 121.3(4) . . ?
C24 C25 C26 115.8(4) . . ?
N3 C26 C25 127.9(4) . . ?
C21 C27 C29 108.7(5) . . ?
C28 C27 C21 109.8(5) . . ?
C28 C27 C29 111.0(5) . . ?
C28 C27 C30 108.0(6) . . ?
C30 C27 C21 112.1(4) . . ?
C30 C27 C29 107.2(5) . . ?
C1AA C31 C23 110.6(6) . . ?
C1AA C31 C5AA 110.8(9) . . ?
C5AA C31 C23 108.5(6) . . ?
C6AA C31 C23 111.8(7) . . ?
C6AA C31 C1AA 107.9(8) . . ?
C6AA C31 C5AA 107.3(8) . . ?
O3 C35 C36 117.3(6) . . ?
O3 C35 C37 112.3(5) . . ?
C36 C35 C37 117.5(7) . . ?
C38 O4 C41 108.8(13) . . ?
O4 C38 C39 109.6(15) . . ?
C38 C39 C40 105(2) . . ?
C41 C40 C39 108(2) . . ?
O4 C41 C40 105.7(19) . . ?
O1AA C0AA C2AA 110.9(16) . . ?
C0AA O1AA C4AA 106.5(15) . . ?
C4AA C3AA C2AA 105.8(14) . . ?
C3AA C4AA O1AA 107.5(16) . . ?
C0AA C2AA C3AA 103.7(15) . . ?
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 4.0320(5) 2_666 ?
La1 N1 2.651(4) . ?
La1 N2 2.826(4) . ?
La1 N3 2.657(4) . ?
La1 O1 2.340(3) . ?
La1 O2 2.370(3) . ?
La1 O3 2.424(3) 2_666 ?
La1 O3 2.463(3) . ?
N1 C1 1.480(7) . ?
N1 C11 1.279(7) . ?
N2 C2 1.485(7) . ?
N2 C3 1.476(7) . ?
N3 C4 1.458(6) . ?
N3 C26 1.273(7) . ?
O1 C5 1.310(6) . ?
O2 C20 1.294(6) . ?
O3 La1 2.424(3) 2_666 ?
O3 C35 1.406(6) . ?
C1 C2 1.510(9) . ?
C3 C4 1.515(8) . ?
C5 C6 1.429(7) . ?
C5 C10 1.433(7) . ?
C6 C7 1.399(7) . ?
C6 C12 1.528(8) . ?
C7 C8 1.386(9) . ?
C8 C9 1.371(8) . ?
C8 C16 1.547(8) . ?
C9 C10 1.417(7) . ?
C10 C11 1.443(7) . ?
C12 C13 1.529(8) . ?
C12 C14 1.525(8) . ?
C12 C15 1.545(8) . ?
C16 C8AA 1.532(12) . ?
C16 C7AA 1.538(13) . ?
C16 C9AA 1.498(13) . ?
C20 C21 1.443(6) . ?
C20 C25 1.423(6) . ?
C21 C22 1.379(7) . ?
C21 C27 1.538(7) . ?
C22 C23 1.415(8) . ?
C23 C24 1.379(8) . ?
C23 C31 1.530(7) . ?
C24 C25 1.402(7) . ?
C25 C26 1.452(7) . ?
C27 C28 1.516(9) . ?
C27 C29 1.540(9) . ?
C27 C30 1.528(7) . ?
C31 C1AA 1.518(10) . ?
C31 C5AA 1.525(12) . ?
C31 C6AA 1.520(13) . ?
C35 C36 1.411(11) . ?
C35 C37 1.486(9) . ?
O4 C38 1.412(14) . ?
O4 C41 1.450(16) . ?
C38 C39 1.449(16) . ?
C39 C40 1.470(17) . ?
C40 C41 1.454(17) . ?
C0AA O1AA 1.27(2) . ?
C0AA C2AA 1.46(2) . ?
O1AA C4AA 1.49(2) . ?
C3AA C4AA 1.40(2) . ?
C3AA C2AA 1.46(2) . ?
