#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:55:24 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/39/7703984.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_7703984
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         'C72 H112 La2 N6 O6, 4(C4 H8 O)'
_chemical_formula_sum            'C88 H144 La2 N6 O10'
_chemical_formula_weight         1723.90
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc24d39z
_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                95.089(3)
_cell_angle_beta                 107.153(4)
_cell_angle_gamma                104.378(4)
_cell_formula_units_Z            1
_cell_length_a                   12.0092(6)
_cell_length_b                   13.9383(6)
_cell_length_c                   14.9998(5)
_cell_measurement_reflns_used    8742
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.6950
_cell_measurement_theta_min      3.3590
_cell_volume                     2288.12(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 0.999
_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  0.1473
_diffrn_reflns_av_unetI/netI     0.1454
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.873
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75123
_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            'metallic dark yellow'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.886
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8676
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0944
_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)+(0.1400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6643
_reflns_number_total             8676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00179a2.cif
_cod_data_source_block           g130927a
_cod_depositor_comments
'Adding full bibliography for 7703981--7703985.cif.'
_cod_original_cell_volume        2288.12(18)
_cod_database_code               7703984
_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 C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-C17 = C16-C18 = C16-C19 = C16-C17A = C16-C18A = C16-C19A
 1.53 with sigma of 0.02
 C31-C32 = C31-C32A = C31-C33 = C31-C33A = C31-C34 = C31-C34A
 1.53 with sigma of 0.02
 C41-C42 = C42-C43 = C43-C44
 1.52 with sigma of 0.02
 O5-C41 = O5-C44
 1.42 with sigma of 0.02
 C37-C38 = C38-C39 = C39-C40
 1.52 with sigma of 0.02
 O4-C37 = O4-C40
 1.42 with sigma of 0.02
 C35-C36 \\sim C35-C36A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C36) = Uanis(C36A)
Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C17A) = Uanis(C18A) = Uanis(C19A)
Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C32A) = Uanis(C33A) = Uanis(C34A)
Uiso(C41) = Uiso(C42) = Uiso(C43) = Uiso(C44)
Uiso(C37) = Uiso(C38) = Uiso(C39) = Uiso(C40)
4. Others
 Fixed Sof: C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C17A(0.5) H17D(0.5)
 H17E(0.5) H17F(0.5) C18A(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C19A(0.5)
 H19D(0.5) H19E(0.5) H19F(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C32A(0.5)
 H32D(0.5) H32E(0.5) H32F(0.5) C33A(0.5) H33D(0.5) H33E(0.5) H33F(0.5)
 C34A(0.5) H34D(0.5) H34E(0.5) H34F(0.5) H35A(0.5) H35B(0.5) H35C(0.5)
 H35D(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C36A(0.5) H36D(0.5) H36E(0.5)
 H36F(0.5)
5.a Ternary CH refined with riding coordinates:
 N2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C35(H35A,H35B), C35(H35C,
 H35D), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
5.c Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17A(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C32A(H32D,H32E,H32F), C33A(H33D,H33E,
 H33F), C34A(H34D,H34E,H34F), C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C22(H22), C24(H24), C26(H26)
5.e 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)
;
_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 0.67944(3) 0.51504(3) 0.53557(2) 0.0279(2) Uani 1 1 d . . . . .
N1 N 0.6733(6) 0.3422(5) 0.4415(4) 0.0344(14) Uani 1 1 d . . . . .
N2 N 0.6909(7) 0.5151(5) 0.3521(4) 0.0400(16) Uani 1 1 d . . . . .
H2 H 0.620342 0.536082 0.315715 0.048 Uiso 1 1 calc R . . . .
N3 N 0.8916(6) 0.6167(5) 0.5249(5) 0.0384(16) Uani 1 1 d . . . . .
O1 O 0.7824(5) 0.4211(4) 0.6343(3) 0.0349(12) Uani 1 1 d . . . . .
O2 O 0.7757(5) 0.6544(4) 0.6564(3) 0.0362(12) Uani 1 1 d . . . . .
O3 O 0.5129(5) 0.5798(4) 0.4525(4) 0.0311(12) Uani 1 1 d . . . . .
O4 O 0.4079(16) 0.4112(11) 0.8453(9) 0.157(5) Uiso 1 1 d D . . . .
O5 O 0.436(2) -0.0377(15) 0.6738(13) 0.217(7) Uiso 1 1 d D . . . .
C1 C 0.6076(8) 0.3342(7) 0.3402(6) 0.048(2) Uani 1 1 d . . . . .
H1A H 0.526548 0.342291 0.331840 0.058 Uiso 1 1 calc R . . . .
H1B H 0.597604 0.267678 0.306042 0.058 Uiso 1 1 calc R . . . .
C2 C 0.6786(9) 0.4145(7) 0.3013(5) 0.047(2) Uani 1 1 d . . . . .
H2A H 0.759396 0.406077 0.309450 0.056 Uiso 1 1 calc R . . . .
H2B H 0.636537 0.408845 0.233465 0.056 Uiso 1 1 calc R . . . .
C3 C 0.7999(9) 0.5902(7) 0.3504(6) 0.055(3) Uani 1 1 d . . . . .
H3A H 0.787554 0.657095 0.355542 0.066 Uiso 1 1 calc R . . . .
H3B H 0.813299 0.575440 0.289904 0.066 Uiso 1 1 calc R . . . .
C4 C 0.9111(9) 0.5899(8) 0.4313(6) 0.068(3) Uani 1 1 d . . . . .
H4A H 0.924092 0.523159 0.426461 0.082 Uiso 1 1 calc R . . . .
H4B H 0.983424 0.638887 0.427979 0.082 Uiso 1 1 calc R . . . .
C5 C 0.8215(7) 0.3411(6) 0.6425(5) 0.0338(17) Uani 1 1 d . . . . .
C6 C 0.8975(8) 0.3269(6) 0.7297(5) 0.0360(17) Uani 1 1 d . . . . .
C7 C 0.9371(7) 0.2424(5) 0.7318(5) 0.0356(17) Uani 1 1 d . . . . .
H7 H 0.988694 0.234922 0.789901 0.043 Uiso 1 1 calc R . . . .
C8 C 0.9062(7) 0.1671(6) 0.6538(5) 0.0371(17) Uani 1 1 d . . . . .
C9 C 0.8321(7) 0.1790(6) 0.5706(5) 0.0370(17) Uani 1 1 d . . . . .
H9 H 0.808712 0.128845 0.517019 0.044 Uiso 1 1 calc R . . . .
C10 C 0.7886(7) 0.2642(6) 0.5616(5) 0.0321(16) Uani 1 1 d . . . . .
C11 C 0.7149(7) 0.2710(5) 0.4673(5) 0.0323(16) Uani 1 1 d . . . . .
H11 H 0.696007 0.215238 0.419666 0.039 Uiso 1 1 calc R . . . .
C12 C 0.9283(8) 0.4038(6) 0.8193(5) 0.0406(19) Uani 1 1 d . . . . .
C13 C 1.0005(10) 0.5086(6) 0.8102(6) 0.056(3) Uani 1 1 d . . . . .
H13A H 0.951296 0.532103 0.757937 0.084 Uiso 1 1 calc GR . . . .
H13B H 1.074530 0.504194 0.798585 0.084 Uiso 1 1 calc GR . . . .
H13C H 1.021191 0.555333 0.868515 0.084 Uiso 1 1 calc GR . . . .
C14 C 1.0106(12) 0.3732(8) 0.9074(6) 0.068(3) Uani 1 1 d . . . . .
H14A H 1.015888 0.414751 0.964723 0.102 Uiso 1 1 calc GR . . . .
H14B H 1.091384 0.382716 0.902778 0.102 Uiso 1 1 calc GR . . . .
H14C H 0.975577 0.303038 0.909272 0.102 Uiso 1 1 calc GR . . . .
C15 C 0.8148(10) 0.4070(7) 0.8381(6) 0.055(2) Uani 1 1 d . . . . .
H15A H 0.768459 0.437788 0.790521 0.082 Uiso 1 1 calc GR . . . .
H15B H 0.834891 0.446259 0.900379 0.082 Uiso 1 1 calc GR . . . .
H15C H 0.766597 0.339136 0.835684 0.082 Uiso 1 1 calc GR . . . .
C16 C 0.9587(8) 0.0751(6) 0.6628(6) 0.053(2) Uani 1 1 d D . . . .
C17 C 1.000(3) 0.053(3) 0.7622(15) 0.074(3) Uani 0.5 1 d D . P A 1
H17A H 0.932937 0.041544 0.786786 0.110 Uiso 0.5 1 calc R . P A 1
H17B H 1.029113 -0.005712 0.761227 0.110 Uiso 0.5 1 calc R . P A 1
H17C H 1.065951 0.110583 0.802335 0.110 Uiso 0.5 1 calc R . P A 1
C18 C 0.856(2) -0.0197(16) 0.607(2) 0.074(3) Uani 0.5 1 d D . P A 1
H18A H 0.823953 -0.011374 0.541260 0.110 Uiso 0.5 1 calc R . P A 1
H18B H 0.887151 -0.077510 0.608697 0.110 Uiso 0.5 1 calc R . P A 1
H18C H 0.791161 -0.030051 0.634318 0.110 Uiso 0.5 1 calc R . P A 1
C19 C 1.0651(19) 0.0938(18) 0.6242(17) 0.074(3) Uani 0.5 1 d D . P A 1
H19A H 1.038483 0.107708 0.560286 0.110 Uiso 0.5 1 calc R . P A 1
H19B H 1.130665 0.150915 0.664391 0.110 Uiso 0.5 1 calc R . P A 1
H19C H 1.093827 0.034620 0.623282 0.110 Uiso 0.5 1 calc R . P A 1
C17A C 0.965(3) 0.050(3) 0.7608(16) 0.074(3) Uani 0.5 1 d D . P A 2
H17D H 1.013273 0.108635 0.808749 0.110 Uiso 0.5 1 calc R . P A 2
H17E H 0.883742 0.028246 0.764556 0.110 Uiso 0.5 1 calc R . P A 2
H17F H 1.002992 -0.004215 0.771453 0.110 Uiso 0.5 1 calc R . P A 2
C18A C 0.885(2) -0.0155(17) 0.5878(19) 0.074(3) Uani 0.5 1 d D . P A 2
H18D H 0.802258 -0.035784 0.589793 0.110 Uiso 0.5 1 calc R . P A 2
H18E H 0.883166 0.000918 0.526019 0.110 Uiso 0.5 1 calc R . P A 2
H18F H 0.920808 -0.070141 0.599081 0.110 Uiso 0.5 1 calc R . P A 2
C19A C 1.0902(17) 0.1135(17) 0.6660(19) 0.074(3) Uani 0.5 1 d D . P A 2
H19D H 1.132424 0.171850 0.715869 0.110 Uiso 0.5 1 calc R . P A 2
H19E H 1.129849 0.061089 0.678660 0.110 Uiso 0.5 1 calc R . P A 2
H19F H 1.092207 0.132148 0.605597 0.110 Uiso 0.5 1 calc R . P A 2
C20 C 0.8864(7) 0.7102(5) 0.7122(5) 0.0319(16) Uani 1 1 d . . . . .
C21 C 0.9028(7) 0.7612(5) 0.8035(5) 0.0324(16) Uani 1 1 d . . . . .
C22 C 1.0230(8) 0.8102(6) 0.8620(6) 0.0418(19) Uani 1 1 d . . . . .
H22 H 1.035161 0.840585 0.923912 0.050 Uiso 1 1 calc R . . . .
C23 C 1.1256(8) 0.8169(6) 0.8341(5) 0.043(2) Uani 1 1 d . . . . .
C24 C 1.1051(8) 0.7751(6) 0.7436(5) 0.043(2) Uani 1 1 d . . . . .
H24 H 1.171274 0.781887 0.720926 0.052 Uiso 1 1 calc R . . . .
C25 C 0.9856(7) 0.7209(6) 0.6814(5) 0.0372(18) Uani 1 1 d . . . . .
C26 C 0.9796(7) 0.6801(6) 0.5859(5) 0.0421(19) Uani 1 1 d . . . . .
H26 H 1.049412 0.704422 0.568882 0.051 Uiso 1 1 calc R . . . .
C27 C 0.7971(8) 0.7609(6) 0.8392(6) 0.043(2) Uani 1 1 d . . . . .
C28 C 0.7224(10) 0.6551(7) 0.8428(7) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.690425 0.614520 0.779919 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.655606 0.660260 0.864907 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.774260 0.623893 0.885833 0.082 Uiso 1 1 calc GR . . . .
C29 C 0.8384(11) 0.8254(8) 0.9418(7) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.886444 0.793841 0.987331 0.098 Uiso 1 1 calc GR . . . .
H29B H 0.767079 0.829227 0.958140 0.098 Uiso 1 1 calc GR . . . .
H29C H 0.886934 0.892691 0.942675 0.098 Uiso 1 1 calc GR . . . .
C30 C 0.7125(9) 0.8099(7) 0.7746(7) 0.051(2) Uani 1 1 d . . . . .
H30A H 0.755257 0.879805 0.778302 0.077 Uiso 1 1 calc GR . . . .
H30B H 0.641899 0.806157 0.794397 0.077 Uiso 1 1 calc GR . . . .
H30C H 0.686598 0.774902 0.709774 0.077 Uiso 1 1 calc GR . . . .
C31 C 1.2515(8) 0.8728(7) 0.9048(6) 0.061(3) Uani 1 1 d D . . . .
C32 C 1.260(2) 0.8164(17) 0.9897(13) 0.079(3) Uani 0.5 1 d D . P B 1
H32A H 1.248806 0.745747 0.968210 0.119 Uiso 0.5 1 calc R . P B 1
H32B H 1.339984 0.844906 1.037351 0.119 Uiso 0.5 1 calc R . P B 1
H32C H 1.198012 0.823019 1.016656 0.119 Uiso 0.5 1 calc R . P B 1
C33 C 1.269(2) 0.9839(14) 0.9350(15) 0.079(3) Uani 0.5 1 d D . P B 1
H33A H 1.350433 1.014455 0.979599 0.119 Uiso 0.5 1 calc R . P B 1
H33B H 1.258468 1.016426 0.879788 0.119 Uiso 0.5 1 calc R . P B 1
H33C H 1.209630 0.991672 0.964829 0.119 Uiso 0.5 1 calc R . P B 1
C34 C 1.344(3) 0.850(4) 0.8607(18) 0.079(3) Uani 0.5 1 d D . P B 1
H34A H 1.326553 0.777635 0.843509 0.119 Uiso 0.5 1 calc R . P B 1
H34B H 1.338971 0.880384 0.804529 0.119 Uiso 0.5 1 calc R . P B 1
H34C H 1.425496 0.877078 0.906198 0.119 Uiso 0.5 1 calc R . P B 1
C32A C 1.268(2) 0.865(2) 1.0077(11) 0.079(3) Uani 0.5 1 d D . P B 2
H32D H 1.201961 0.882216 1.024362 0.119 Uiso 0.5 1 calc R . P B 2
H32E H 1.266984 0.797269 1.017236 0.119 Uiso 0.5 1 calc R . P B 2
H32F H 1.344917 0.911794 1.047563 0.119 Uiso 0.5 1 calc R . P B 2
C33A C 1.270(2) 0.9857(13) 0.8962(15) 0.079(3) Uani 0.5 1 d D . P B 2
H33D H 1.259639 0.993215 0.830851 0.119 Uiso 0.5 1 calc R . P B 2
H33E H 1.209531 1.009284 0.915907 0.119 Uiso 0.5 1 calc R . P B 2
H33F H 1.350569 1.024873 0.936354 0.119 Uiso 0.5 1 calc R . P B 2
C34A C 1.356(3) 0.846(4) 0.8813(19) 0.079(3) Uani 0.5 1 d D . P B 2
H34D H 1.347798 0.850059 0.815582 0.119 Uiso 0.5 1 calc R . P B 2
H34E H 1.432904 0.892382 0.921926 0.119 Uiso 0.5 1 calc R . P B 2
H34F H 1.354971 0.777857 0.891600 0.119 Uiso 0.5 1 calc R . P B 2
C35 C 0.5269(9) 0.6684(6) 0.4137(6) 0.046(2) Uani 1 1 d D . . . .
H35A H 0.446702 0.672574 0.376247 0.056 Uiso 0.5 1 calc R . P C 1
H35B H 0.574904 0.666484 0.371283 0.056 Uiso 0.5 1 calc R . P C 1
H35C H 0.453660 0.690328 0.406392 0.056 Uiso 0.5 1 calc R . P D 2
H35D H 0.531706 0.652608 0.350252 0.056 Uiso 0.5 1 calc R . P D 2
C36 C 0.587(3) 0.757(2) 0.488(2) 0.082(9) Uani 0.5 1 d D . P E 1
H36A H 0.595924 0.817408 0.459302 0.123 Uiso 0.5 1 calc R . P E 1
H36B H 0.539326 0.760080 0.529454 0.123 Uiso 0.5 1 calc R . P E 1
H36C H 0.667389 0.753996 0.524495 0.123 Uiso 0.5 1 calc R . P E 1
C36A C 0.633(2) 0.752(2) 0.468(3) 0.082(9) Uani 0.5 1 d D . P E 2
H36D H 0.634109 0.809451 0.435563 0.123 Uiso 0.5 1 calc R . P E 2
H36E H 0.627984 0.770410 0.530506 0.123 Uiso 0.5 1 calc R . P E 2
H36F H 0.706239 0.732590 0.474216 0.123 Uiso 0.5 1 calc R . P E 2
C37 C 0.342(2) 0.3285(15) 0.8807(15) 0.165(4) Uiso 1 1 d D . . . .
H37A H 0.288253 0.273979 0.828394 0.197 Uiso 1 1 calc R . . . .
H37B H 0.292363 0.351907 0.914587 0.197 Uiso 1 1 calc R . . . .
C38 C 0.437(2) 0.2940(16) 0.9457(15) 0.165(4) Uiso 1 1 d D . . . .
H38A H 0.433557 0.225678 0.919998 0.197 Uiso 1 1 calc R . . . .
H38B H 0.426296 0.293785 1.007872 0.197 Uiso 1 1 calc R . . . .
C39 C 0.557(2) 0.3659(16) 0.9545(14) 0.165(4) Uiso 1 1 d D . . . .
H39A H 0.587301 0.415846 1.012784 0.197 Uiso 1 1 calc R . . . .
H39B H 0.617712 0.330439 0.953971 0.197 Uiso 1 1 calc R . . . .
C40 C 0.5276(19) 0.4139(16) 0.8694(14) 0.165(4) Uiso 1 1 d D . . . .
H40A H 0.579077 0.483683 0.883268 0.197 Uiso 1 1 calc R . . . .
H40B H 0.542159 0.377477 0.816987 0.197 Uiso 1 1 calc R . . . .
C41 C 0.520(2) 0.000(2) 0.6257(18) 0.207(6) Uiso 1 1 d D . . . .
H41A H 0.482606 0.027425 0.570503 0.248 Uiso 1 1 calc R . . . .
H41B H 0.555011 -0.051772 0.606450 0.248 Uiso 1 1 calc R . . . .
C42 C 0.614(3) 0.0822(19) 0.7073(18) 0.207(6) Uiso 1 1 d D . . . .
H42A H 0.666099 0.055133 0.755482 0.248 Uiso 1 1 calc R . . . .
H42B H 0.662964 0.135460 0.684863 0.248 Uiso 1 1 calc R . . . .
C43 C 0.519(2) 0.115(2) 0.7401(19) 0.207(6) Uiso 1 1 d D . . . .
H43A H 0.523016 0.184639 0.731773 0.248 Uiso 1 1 calc R . . . .
H43B H 0.533618 0.111189 0.807309 0.248 Uiso 1 1 calc R . . . .
C44 C 0.393(2) 0.0425(19) 0.6785(19) 0.207(6) Uiso 1 1 d D . . . .
H44A H 0.332492 0.034460 0.710933 0.248 Uiso 1 1 calc R . . . .
H44B H 0.361536 0.061089 0.616412 0.248 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17Ab C16 C8 106.5(13) . . ?
N1 La1 La1 99.96(14) . 2_666 ?
N1 La1 N2 63.06(19) . . ?
N2 La1 La1 96.13(15) . 2_666 ?
N3 La1 La1 146.59(16) . 2_666 ?
N3 La1 N1 95.1(2) . . ?
N3 La1 N2 64.7(2) . . ?
O1 La1 La1 125.09(14) . 2_666 ?
O1 La1 N1 67.45(17) . . ?
C18Ab C16 C8 114.0(13) . . ?
O1 La1 N2 119.59(19) . . ?
O1 La1 N3 88.2(2) . . ?
O1 La1 O3 158.98(19) . . ?
O1 La1 O3 90.67(18) . 2_666 ?
O2 La1 La1 106.19(14) . 2_666 ?
O2 La1 N1 151.8(2) . . ?
O2 La1 N2 123.10(18) . . ?
O2 La1 N3 68.45(19) . . ?
O2 La1 O1 88.54(17) . . ?
O2 La1 O3 111.45(18) . 2_666 ?
O2 La1 O3 95.52(19) . . ?
O3 La1 La1 34.50(12) 2_666 2_666 ?
O3 La1 La1 34.13(11) . 2_666 ?
O3 La1 N1 112.25(18) . . ?
O3 La1 N1 84.54(19) 2_666 . ?
O3 La1 N2 115.98(19) 2_666 . ?
C19Ab C16 C8 106.1(11) . . ?
C19Ab C16 C17A 105.5(16) . . ?
C18Ab C16 C17A 110.2(19) . . ?
C18Ab C16 C19A 113.9(14) . . ?
C34Ab C31 C23 114.2(15) . . ?
O3 La1 N2 75.01(19) . . ?
O3 La1 N3 112.5(2) . . ?
O3 La1 N3 178.89(17) 2_666 . ?
O3 La1 O3 68.63(18) 2_666 . ?
C1 N1 La1 109.4(5) . . ?
C11 N1 La1 132.7(5) . . ?
C32Ab C31 C23 115.8(12) . . ?
C32Ab C31 C33A 107.3(14) . . ?
C11 N1 C1 117.9(6) . . ?
C2 N2 La1 114.0(4) . . ?
C3 N2 La1 112.0(4) . . ?
C3 N2 C2 111.2(7) . . ?
C4 N3 La1 114.7(5) . . ?
C26 N3 La1 130.1(5) . . ?
C34Ab C31 C33A 105(2) . . ?
C32Ab C31 C34A 108.0(17) . . ?
C26 N3 C4 115.1(7) . . ?
C5 O1 La1 148.4(4) . . ?
C20 O2 La1 141.5(5) . . ?
La1 O3 La1 111.37(18) 2_666 . ?
C35 O3 La1 122.9(5) . 2_666 ?
C35 O3 La1 125.1(5) . . ?
C40 O4 C37 109.8(17) . . ?
C44 O5 C41 98(2) . . ?
N1 C1 C2 109.1(7) . . ?
N2 C2 C1 109.5(6) . . ?
N2 C3 C4 110.9(7) . . ?
N3 C4 C3 109.1(8) . . ?
O1 C5 C6 122.6(7) . . ?
O1 C5 C10 120.3(7) . . ?
C6 C5 C10 117.1(7) . . ?
C5 C6 C12 118.9(7) . . ?
C7 C6 C5 119.0(7) . . ?
C7 C6 C12 122.1(7) . . ?
C6 C7 C8 124.5(7) . . ?
C7 C8 C16 120.7(7) . . ?
C9 C8 C7 117.1(7) . . ?
C9 C8 C16 122.2(7) . . ?
C8 C9 C10 122.2(7) . . ?
C5 C10 C11 122.8(7) . . ?
C9 C10 C5 120.0(7) . . ?
C9 C10 C11 117.1(6) . . ?
N1 C11 C10 128.1(6) . . ?
C6 C12 C13 111.0(6) . . ?
C6 C12 C14 110.7(7) . . ?
C13 C12 C14 106.5(8) . . ?
C15 C12 C6 109.6(7) . . ?
C15 C12 C13 111.4(8) . . ?
C15 C12 C14 107.5(7) . . ?
C17A C16 C8 114.7(13) . . ?
C17A C16 C18 104.6(19) . . ?
C17A C16 C19 109.4(15) . . ?
C18A C16 C8 108.0(13) . . ?
C19A C16 C8 108.2(11) . . ?
C19A C16 C18 112.0(15) . . ?
O2 C20 C21 120.2(7) . . ?
O2 C20 C25 120.7(6) . . ?
C25 C20 C21 119.1(7) . . ?
C20 C21 C27 122.4(7) . . ?
C22 C21 C20 117.1(7) . . ?
C22 C21 C27 120.5(7) . . ?
C23 C22 C21 124.4(8) . . ?
C22 C23 C31 119.1(7) . . ?
C24 C23 C22 116.5(8) . . ?
C24 C23 C31 124.4(9) . . ?
C23 C24 C25 121.9(8) . . ?
C20 C25 C24 120.5(7) . . ?
C20 C25 C26 124.6(7) . . ?
C24 C25 C26 114.9(7) . . ?
N3 C26 C25 126.9(7) . . ?
C21 C27 C28 113.7(7) . . ?
C21 C27 C29 112.8(7) . . ?
C21 C27 C30 108.9(7) . . ?
C28 C27 C29 106.9(7) . . ?
C30 C27 C28 108.4(8) . . ?
C30 C27 C29 105.7(7) . . ?
C23 C31 C32 103.7(11) . . ?
C23 C31 C34 106.3(15) . . ?
C23 C31 C33A 105.5(11) . . ?
C33A C31 C23 113.9(11) . . ?
C33A C31 C32 111.4(13) . . ?
C33A C31 C34 115(2) . . ?
C34A C31 C32 106(2) . . ?
O3 C35 C36 111.2(19) . . ?
O3 C35 C36A 116(2) . . ?
O4 C37 C38 105.1(17) . . ?
C37 C38 C39 106.8(18) . . ?
C40 C39 C38 103.2(17) . . ?
O4 C40 C39 107.7(17) . . ?
O5 C41 C42 98.0(19) . . ?
C43 C42 C41 95(2) . . ?
C42 C43 C44 107(2) . . ?
O5 C44 C43 94(2) . . ?
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 4.0249(8) 2_666 ?
La1 N1 2.654(6) . ?
La1 N2 2.796(6) . ?
La1 N3 2.648(6) . ?
La1 O1 2.346(5) . ?
La1 O2 2.327(5) . ?
La1 O3 2.448(5) . ?
La1 O3 2.425(5) 2_666 ?
N1 C1 1.470(10) . ?
N1 C11 1.259(10) . ?
N2 C2 1.486(10) . ?
N2 C3 1.467(11) . ?
N3 C4 1.520(11) . ?
N3 C26 1.248(10) . ?
O1 C5 1.314(10) . ?
O2 C20 1.337(9) . ?
O3 La1 2.425(5) 2_666 ?
O3 C35 1.406(9) . ?
O4 C37 1.465(15) . ?
O4 C40 1.366(16) . ?
O5 C41 1.423(17) . ?
O5 C44 1.350(17) . ?
C1 C2 1.502(12) . ?
C3 C4 1.518(15) . ?
C5 C6 1.420(11) . ?
C5 C10 1.433(11) . ?
C6 C7 1.374(10) . ?
C6 C12 1.532(10) . ?
C7 C8 1.393(10) . ?
C8 C9 1.353(11) . ?
C8 C16 1.563(11) . ?
C9 C10 1.413(11) . ?
C10 C11 1.457(10) . ?
C12 C13 1.543(12) . ?
C12 C14 1.563(11) . ?
C12 C15 1.481(13) . ?
C16 C17 1.509(17) . ?
C16 C18 1.536(17) . ?
C16 C19 1.529(17) . ?
C16 C17A 1.527(17) . ?
C16 C18A 1.500(17) . ?
C16 C19A 1.521(17) . ?
C20 C21 1.422(10) . ?
C20 C25 1.379(11) . ?
C21 C22 1.405(12) . ?
C21 C27 1.515(11) . ?
C22 C23 1.399(13) . ?
C23 C24 1.354(11) . ?
C23 C31 1.530(11) . ?
C24 C25 1.431(11) . ?
C25 C26 1.468(11) . ?
C27 C28 1.539(12) . ?
C27 C29 1.583(11) . ?
C27 C30 1.522(13) . ?
C31 C32 1.545(17) . ?
C31 C33 1.518(17) . ?
C31 C34 1.533(18) . ?
C31 C32A 1.514(17) . ?
C31 C33A 1.557(17) . ?
C31 C34A 1.524(18) . ?
C35 C36 1.463(19) . ?
C35 C36A 1.458(18) . ?
C37 C38 1.483(17) . ?
C38 C39 1.494(17) . ?
C39 C40 1.485(16) . ?
C41 C42 1.545(17) . ?
C42 C43 1.509(17) . ?
C43 C44 1.556(18) . ?
