# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nd2frf
_database_code_depnum_ccdc_archive 'CCDC 1914212'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry of the Romanian Academy
Romania
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H13 Nd O11, C3 H7 N O'
_chemical_formula_sum            'C18 H20 N Nd O12'
_chemical_formula_weight         586.59
_chemical_melting_point          ?
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'
Nd Nd -0.1943 3.0179 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8094(6)
_cell_length_b                   11.1662(6)
_cell_length_c                   11.2979(6)
_cell_angle_alpha                76.439(3)
_cell_angle_beta                 69.609(3)
_cell_angle_gamma                75.440(3)
_cell_volume                     1107.89(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.985
_cell_measurement_theta_min      3.043
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38486
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.492
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD Bruker'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7053
_reflns_number_total             8697
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         8697
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N1-C18 \\sim N1-C7AA \\sim N1-C3AA \\sim N1-C17
 with sigma of 0.01
 C7X-C6 \\sim C7-C6
 with sigma of 0.01
 O9-C12 \\sim O9X-C12 \\sim O3-C2 \\sim O6-C7 \\sim O6X-C7X
 with sigma of 0.01
 C8-C7 \\sim C8X-C7X \\sim C13-C12 \\sim C13X-C12 \\sim C2-C3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C7AA) = Uanis(C3AA) = Uanis(C17)
Uanis(O9X) = Uanis(C13X) = Uanis(C13) = Uanis(O9)
4. Others
 Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(C3AA)=Sof(H3Aa)=Sof(H3Ab)=
 Sof(H3Ac)=1-FVAR(1)
 Sof(C17)=Sof(H17a)=Sof(H17b)=Sof(H17c)=Sof(C7AA)=Sof(H7Aa)=Sof(H7Ab)=
 Sof(H7Ac)=FVAR(1)
 Fixed Sof: H14(0.5) H14a(0.5) H15a(0.5) H15(0.5) O6(0.5) O9X(0.5) C7(0.5)
 C8(0.5) H8(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C13(0.5) H13(0.5) O6X(0.5)
 O9(0.5) C7X(0.5) C8X(0.5) H8X(0.5) C9X(0.5) H9X(0.5) C10X(0.5) H10X(0.5)
 C13X(0.5) H13X(0.5)
5.a Riding coordinates:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C14(H14a), C15(H15a), C15(H15), C8(H8),
 C9(H9), C10(H10), C13(H13), C8X(H8X), C9X(H9X), C10X(H10X), C13X(H13X),
 C16(H16)
5.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C3AA(H3Aa,H3Ab,H3Ac), C7AA(H7Aa,
 H7Ab,H7Ac)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Nd1 Nd 0.24660(2) 0.52687(2) 0.50247(2) 0.02881(4) Uani 1 1 d . . . . .
O8 O 0.42570(17) 0.35666(16) 0.37797(17) 0.0397(4) Uani 1 1 d . . . . .
O1 O 0.1269(2) 0.5247(2) 0.35573(16) 0.0476(4) Uani 1 1 d . . . . .
O1W O 0.05395(18) 0.72496(17) 0.49525(18) 0.0456(4) Uani 1 1 d . . . . .
H1WA H 0.008733 0.723825 0.443699 0.068 Uiso 1 1 d R . . . .
H1WB H 0.039323 0.767575 0.553389 0.068 Uiso 1 1 d R . . . .
O2 O -0.05635(17) 0.50178(19) 0.29730(15) 0.0436(4) Uani 1 1 d . . . . .
O2W O 0.29097(18) 0.68125(17) 0.60756(17) 0.0442(4) Uani 1 1 d . . . . .
H2WA H 0.211624 0.734081 0.630910 0.066 Uiso 1 1 d R . . . .
H2WB H 0.354394 0.675461 0.645700 0.066 Uiso 1 1 d R . . . .
O3 O 0.0935(2) 0.5499(2) 0.04883(15) 0.0494(5) Uani 1 1 d D . . . .
O4 O 0.4085(2) 0.41803(18) 0.62531(17) 0.0462(4) Uani 1 1 d . . . . .
O5 O 0.61170(18) 0.34572(18) 0.68116(16) 0.0449(4) Uani 1 1 d . . . . .
O7 O 0.22193(18) 0.29993(17) 0.51965(17) 0.0428(4) Uani 1 1 d . . . . .
C1 C 0.0714(2) 0.5227(2) 0.27229(19) 0.0318(4) Uani 1 1 d . . . . .
C2 C 0.1596(2) 0.5479(2) 0.1381(2) 0.0343(5) Uani 1 1 d D . . . .
C3 C 0.2948(3) 0.5763(3) 0.0787(3) 0.0503(7) Uani 1 1 d D . . . .
H3 H 0.361987 0.582040 0.117467 0.060 Uiso 1 1 calc R . . . .
C4 C 0.3155(3) 0.5957(3) -0.0545(3) 0.0598(8) Uani 1 1 d . . . . .
H4 H 0.399101 0.616015 -0.120135 0.072 Uiso 1 1 calc R . . . .
C5 C 0.1925(3) 0.5794(3) -0.0670(2) 0.0591(8) Uani 1 1 d . . . . .
H5 H 0.176134 0.587148 -0.144971 0.071 Uiso 1 1 calc R . . . .
C6 C 0.4755(2) 0.3563(2) 0.7023(2) 0.0309(4) Uani 1 1 d D . . . .
C11 C 0.3423(3) 0.2775(2) 0.4323(2) 0.0361(5) Uani 1 1 d . . . . .
C12 C 0.3873(3) 0.1544(2) 0.3918(3) 0.0442(6) Uani 1 1 d D . . . .
C14 C 0.3947(5) -0.0408(3) 0.3820(4) 0.0754(11) Uani 1 1 d . . . . .
H14 H 0.373174 -0.121004 0.401411 0.090 Uiso 0.5 1 calc R . P A 1
H14A H 0.367458 -0.118469 0.398026 0.090 Uiso 0.5 1 calc R . P B 2
C15 C 0.5098(5) -0.0050(4) 0.2915(5) 0.0780(11) Uani 1 1 d . . . . .
H15A H 0.585197 -0.056526 0.239423 0.094 Uiso 0.5 1 calc R . P C 2
H15 H 0.577335 -0.051867 0.230396 0.094 Uiso 0.5 1 calc R . P D 1
O6 O 0.465(2) 0.2468(14) 0.9163(17) 0.068(4) Uani 0.5 1 d D . P E 1
O9X O 0.5134(8) 0.1100(6) 0.3022(6) 0.0552(9) Uani 0.5 1 d D . P F 1
C7 C 0.3926(10) 0.2921(13) 0.8263(8) 0.032(3) Uani 0.5 1 d D . P E 1
C8 C 0.2490(13) 0.291(3) 0.8882(14) 0.058(4) Uani 0.5 1 d D . P E 1
H8 H 0.173388 0.323986 0.851262 0.069 Uiso 0.5 1 calc R . P E 1
C9 C 0.229(3) 0.236(2) 1.0122(17) 0.075(5) Uani 0.5 1 d . . P E 1
H9 H 0.139803 0.222467 1.074267 0.090 Uiso 0.5 1 calc R . P E 1
C10 C 0.355(4) 0.209(2) 1.025(3) 0.085(6) Uani 0.5 1 d . . P E 1
H10 H 0.373087 0.165743 1.100342 0.102 Uiso 0.5 1 calc R . P E 1
C13 C 0.2990(10) 0.0710(9) 0.4522(14) 0.0552(9) Uani 0.5 1 d D . P F 1
H13 H 0.208309 0.077574 0.516406 0.066 Uiso 0.5 1 calc R . P F 1
O6X O 0.4593(17) 0.2159(13) 0.9063(16) 0.055(3) Uani 0.5 1 d D . P E 2
O9 O 0.3253(7) 0.0509(6) 0.4452(9) 0.0552(9) Uani 0.5 1 d D . P F 2
C7X C 0.3867(12) 0.2941(15) 0.8240(9) 0.047(5) Uani 0.5 1 d D . P E 2
C8X C 0.2439(12) 0.285(2) 0.8607(14) 0.045(3) Uani 0.5 1 d D . P E 2
H8X H 0.174883 0.320973 0.817083 0.054 Uiso 0.5 1 calc R . P E 2
C9X C 0.223(3) 0.205(2) 0.9840(17) 0.072(5) Uani 0.5 1 d . . P E 2
H9X H 0.133411 0.182722 1.037857 0.087 Uiso 0.5 1 calc R . P E 2
C10X C 0.357(5) 0.168(2) 1.008(3) 0.084(6) Uani 0.5 1 d . . P E 2
H10X H 0.373214 0.118016 1.082311 0.101 Uiso 0.5 1 calc R . P E 2
C13X C 0.5008(12) 0.1346(10) 0.2849(8) 0.0552(9) Uani 0.5 1 d D . P F 2
H13X H 0.557338 0.190005 0.224663 0.066 Uiso 0.5 1 calc R . P F 2
O10 O -0.0534(3) 1.1213(3) 0.3469(3) 0.0893(9) Uani 1 1 d . . . . .
N1 N 0.0292(3) 0.9678(3) 0.2287(3) 0.0648(7) Uani 1 1 d D . . . .
C16 C 0.0403(4) 1.0365(4) 0.3020(4) 0.0737(10) Uani 1 1 d . . . . .
H16 H 0.128517 1.018728 0.321674 0.088 Uiso 1 1 calc R . . . .
C17 C 0.1682(11) 0.8826(11) 0.1821(13) 0.108(2) Uani 0.526(12) 1 d D . P G 1
H17A H 0.246784 0.909476 0.195061 0.162 Uiso 0.526(12) 1 calc GR . P G 1
H17B H 0.188861 0.882841 0.092552 0.162 Uiso 0.526(12) 1 calc GR . P G 1
H17C H 0.160397 0.799347 0.228168 0.162 Uiso 0.526(12) 1 calc GR . P G 1
C18 C -0.1039(10) 0.9486(13) 0.2223(13) 0.108(2) Uani 0.474(12) 1 d D . P G 1
H18A H -0.181455 0.964068 0.300235 0.162 Uiso 0.474(12) 1 calc GR . P G 1
H18B H -0.092538 0.863706 0.211049 0.162 Uiso 0.474(12) 1 calc GR . P G 1
H18C H -0.128835 1.005031 0.151360 0.162 Uiso 0.474(12) 1 calc GR . P G 1
C3AA C 0.1174(16) 0.8561(11) 0.1817(15) 0.108(2) Uani 0.474(12) 1 d D . P G 2
H3AA H 0.170233 0.876211 0.092606 0.162 Uiso 0.474(12) 1 calc GR . P G 2
H3AB H 0.054605 0.798336 0.192298 0.162 Uiso 0.474(12) 1 calc GR . P G 2
H3AC H 0.186626 0.818581 0.228615 0.162 Uiso 0.474(12) 1 calc GR . P G 2
C7AA C -0.1023(10) 1.0168(12) 0.1880(11) 0.108(2) Uani 0.526(12) 1 d D . P G 2
H7AA H -0.188020 1.026590 0.261710 0.162 Uiso 0.526(12) 1 calc GR . P G 2
H7AB H -0.112179 0.959546 0.141275 0.162 Uiso 0.526(12) 1 calc GR . P G 2
H7AC H -0.093459 1.096692 0.134008 0.162 Uiso 0.526(12) 1 calc GR . P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Nd1 O8 2.5554(17) . ?
Nd1 O1 2.3488(16) . ?
Nd1 O1W 2.5281(17) . ?
Nd1 O2 2.3920(16) 2_566 ?
Nd1 O2W 2.5037(17) . ?
Nd1 O4 2.3879(16) . ?
Nd1 O5 2.4209(17) 2_666 ?
Nd1 O7 2.5617(18) . ?
Nd1 C11 2.909(2) . ?
O8 C11 1.259(3) . ?
O1 C1 1.248(3) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8515 . ?
O2 C1 1.255(3) . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8546 . ?
O3 C2 1.370(3) . ?
O3 C5 1.355(3) . ?
O4 C6 1.246(3) . ?
O5 C6 1.252(3) . ?
O7 C11 1.259(3) . ?
C1 C2 1.461(3) . ?
C2 C3 1.342(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.417(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.323(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.471(5) . ?
C6 C7X 1.468(6) . ?
C11 C12 1.464(4) . ?
C12 O9X 1.362(6) . ?
C12 C13 1.334(7) . ?
C12 O9 1.357(6) . ?
C12 C13X 1.346(7) . ?
C14 H14 0.9300 . ?
C14 H14A 0.9300 . ?
C14 C15 1.308(6) . ?
C14 C13 1.558(10) . ?
C14 O9 1.294(7) . ?
C15 H15A 0.9300 . ?
C15 H15 0.9300 . ?
C15 O9X 1.328(8) . ?
C15 C13X 1.525(12) . ?
O6 C7 1.370(7) . ?
O6 C10 1.38(4) . ?
C7 C8 1.339(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.36(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.25(5) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
O6X C7X 1.379(6) . ?
O6X C10X 1.34(4) . ?
C7X C8X 1.339(7) . ?
C8X H8X 0.9300 . ?
C8X C9X 1.44(3) . ?
C9X H9X 0.9300 . ?
C9X C10X 1.38(5) . ?
C10X H10X 0.9300 . ?
C13X H13X 0.9300 . ?
O10 C16 1.210(4) . ?
N1 C16 1.299(5) . ?
N1 C17 1.457(7) . ?
N1 C18 1.403(7) . ?
N1 C3AA 1.426(7) . ?
N1 C7AA 1.454(7) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C7AA H7AA 0.9600 . ?
C7AA H7AB 0.9600 . ?
C7AA H7AC 0.9600 . ?

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
O8 Nd1 O7 51.21(5) . . ?
O8 Nd1 C11 25.61(6) . . ?
O1 Nd1 O8 78.74(6) . . ?
O1 Nd1 O1W 71.09(6) . . ?
O1 Nd1 O2 102.14(6) . 2_566 ?
O1 Nd1 O2W 139.12(7) . . ?
O1 Nd1 O4 149.02(7) . . ?
O1 Nd1 O5 81.41(6) . 2_666 ?
O1 Nd1 O7 72.43(7) . . ?
O1 Nd1 C11 73.31(7) . . ?
O1W Nd1 O8 145.85(6) . . ?
O1W Nd1 O7 128.89(6) . . ?
O1W Nd1 C11 143.16(6) . . ?
O2 Nd1 O8 127.32(6) 2_566 . ?
O2 Nd1 O1W 75.72(6) 2_566 . ?
O2 Nd1 O2W 81.60(6) 2_566 . ?
O2 Nd1 O5 153.16(7) 2_566 2_666 ?
O2 Nd1 O7 78.38(6) 2_566 . ?
O2 Nd1 C11 103.17(7) 2_566 . ?
O2W Nd1 O8 131.18(5) . . ?
O2W Nd1 O1W 70.57(6) . . ?
O2W Nd1 O7 146.09(6) . . ?
O2W Nd1 C11 146.26(6) . . ?
O4 Nd1 O8 73.76(6) . . ?
O4 Nd1 O1W 139.04(6) . . ?
O4 Nd1 O2 83.90(6) . 2_566 ?
O4 Nd1 O2W 71.57(6) . . ?
O4 Nd1 O5 106.88(6) . 2_666 ?
O4 Nd1 O7 79.29(6) . . ?
O4 Nd1 C11 75.73(6) . . ?
O5 Nd1 O8 79.53(6) 2_666 . ?
O5 Nd1 O1W 80.51(6) 2_666 . ?
O5 Nd1 O2W 78.87(6) 2_666 . ?
O5 Nd1 O7 127.20(6) 2_666 . ?
O5 Nd1 C11 103.31(7) 2_666 . ?
O7 Nd1 C11 25.62(6) . . ?
C11 O8 Nd1 93.10(14) . . ?
C1 O1 Nd1 176.23(17) . . ?
Nd1 O1W H1WA 109.3 . . ?
Nd1 O1W H1WB 113.8 . . ?
H1WA O1W H1WB 135.6 . . ?
C1 O2 Nd1 130.42(14) . 2_566 ?
Nd1 O2W H2WA 109.4 . . ?
Nd1 O2W H2WB 131.3 . . ?
H2WA O2W H2WB 115.1 . . ?
C5 O3 C2 106.3(2) . . ?
C6 O4 Nd1 171.10(17) . . ?
C6 O5 Nd1 120.05(14) . 2_666 ?
C11 O7 Nd1 92.81(15) . . ?
O1 C1 O2 123.6(2) . . ?
O1 C1 C2 118.1(2) . . ?
O2 C1 C2 118.29(19) . . ?
O3 C2 C1 116.65(19) . . ?
C3 C2 O3 109.5(2) . . ?
C3 C2 C1 133.8(2) . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C4 106.7(2) . . ?
C4 C3 H3 126.6 . . ?
C3 C4 H4 126.7 . . ?
C5 C4 C3 106.5(2) . . ?
C5 C4 H4 126.7 . . ?
O3 C5 H5 124.5 . . ?
C4 C5 O3 111.0(2) . . ?
C4 C5 H5 124.5 . . ?
O4 C6 O5 123.7(2) . . ?
O4 C6 C7 119.5(5) . . ?
O4 C6 C7X 116.8(5) . . ?
O5 C6 C7 116.9(4) . . ?
O5 C6 C7X 119.5(5) . . ?
O8 C11 Nd1 61.29(12) . . ?
O8 C11 C12 118.5(2) . . ?
O7 C11 Nd1 61.58(13) . . ?
O7 C11 O8 122.8(2) . . ?
O7 C11 C12 118.7(2) . . ?
C12 C11 Nd1 177.15(16) . . ?
O9X C12 C11 128.2(4) . . ?
C13 C12 C11 117.6(5) . . ?
C13 C12 O9X 114.1(5) . . ?
O9 C12 C11 128.9(3) . . ?
C13X C12 C11 120.1(5) . . ?
C13X C12 O9 111.0(5) . . ?
C15 C14 H14 125.1 . . ?
C15 C14 H14A 126.0 . . ?
C15 C14 C13 109.8(4) . . ?
C13 C14 H14 125.1 . . ?
O9 C14 H14A 126.0 . . ?
O9 C14 C15 108.0(4) . . ?
C14 C15 H15A 125.4 . . ?
C14 C15 H15 126.0 . . ?
C14 C15 O9X 108.0(4) . . ?
C14 C15 C13X 109.2(4) . . ?
O9X C15 H15 126.0 . . ?
C13X C15 H15A 125.4 . . ?
C7 O6 C10 103.0(18) . . ?
C15 O9X C12 109.4(5) . . ?
O6 C7 C6 116.7(10) . . ?
C8 C7 C6 134.6(12) . . ?
C8 C7 O6 106.4(11) . . ?
C7 C8 H8 124.6 . . ?
C7 C8 C9 110.8(15) . . ?
C9 C8 H8 124.6 . . ?
C8 C9 H9 127.5 . . ?
C10 C9 C8 105(2) . . ?
C10 C9 H9 127.5 . . ?
O6 C10 H10 122.8 . . ?
C9 C10 O6 114(2) . . ?
C9 C10 H10 122.8 . . ?
C12 C13 C14 98.2(5) . . ?
C12 C13 H13 130.9 . . ?
C14 C13 H13 130.9 . . ?
C10X O6X C7X 107.5(19) . . ?
C14 O9 C12 111.4(5) . . ?
O6X C7X C6 118.2(11) . . ?
C8X C7X C6 128.8(10) . . ?
C8X C7X O6X 112.0(11) . . ?
C7X C8X H8X 128.3 . . ?
C7X C8X C9X 103.5(14) . . ?
C9X C8X H8X 128.3 . . ?
C8X C9X H9X 125.8 . . ?
C10X C9X C8X 108.5(17) . . ?
C10X C9X H9X 125.8 . . ?
O6X C10X C9X 108(2) . . ?
O6X C10X H10X 126.0 . . ?
C9X C10X H10X 126.0 . . ?
C12 C13X C15 99.5(6) . . ?
C12 C13X H13X 130.2 . . ?
C15 C13X H13X 130.2 . . ?
C16 N1 C17 111.2(6) . . ?
C16 N1 C18 125.5(6) . . ?
C16 N1 C3AA 133.6(7) . . ?
C16 N1 C7AA 111.8(5) . . ?
C18 N1 C17 121.0(9) . . ?
C3AA N1 C7AA 114.6(9) . . ?
O10 C16 N1 126.1(4) . . ?
O10 C16 H16 117.0 . . ?
N1 C16 H16 117.0 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C3AA H3AA 109.5 . . ?
N1 C3AA H3AB 109.5 . . ?
N1 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
N1 C7AA H7AA 109.5 . . ?
N1 C7AA H7AB 109.5 . . ?
N1 C7AA H7AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O7 0.85 2.23 2.854(2) 130.6 2_566 yes
O1W H1WB O10 0.85 1.92 2.747(3) 164.6 2_576 yes
O2W H2WA O10 0.85 1.93 2.769(3) 167.5 2_576 yes
O2W H2WB O8 0.85 2.03 2.761(2) 143.5 2_666 yes

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O8 C11 O7 -3.0(2) . . . . ?
Nd1 O8 C11 C12 176.76(18) . . . . ?
Nd1 O2 C1 O1 4.8(4) 2_566 . . . ?
Nd1 O2 C1 C2 -174.35(16) 2_566 . . . ?
Nd1 O5 C6 O4 9.5(3) 2_666 . . . ?
Nd1 O5 C6 C7 -170.0(7) 2_666 . . . ?
Nd1 O5 C6 C7X -170.2(8) 2_666 . . . ?
Nd1 O7 C11 O8 3.0(2) . . . . ?
Nd1 O7 C11 C12 -176.77(18) . . . . ?
O8 C11 C12 O9X 1.9(6) . . . . ?
O8 C11 C12 C13 178.7(9) . . . . ?
O8 C11 C12 O9 171.8(6) . . . . ?
O8 C11 C12 C13X -11.3(7) . . . . ?
O1 C1 C2 O3 -177.5(2) . . . . ?
O1 C1 C2 C3 -1.1(4) . . . . ?
O2 C1 C2 O3 1.7(3) . . . . ?
O2 C1 C2 C3 178.1(3) . . . . ?
O3 C2 C3 C4 -0.7(3) . . . . ?
O4 C6 C7 O6 -167.6(11) . . . . ?
O4 C6 C7 C8 -8(2) . . . . ?
O4 C6 C7X O6X 174.2(12) . . . . ?
O4 C6 C7X C8X 7(2) . . . . ?
O5 C6 C7 O6 11.9(15) . . . . ?
O5 C6 C7 C8 172(2) . . . . ?
O5 C6 C7X O6X -6.0(18) . . . . ?
O5 C6 C7X C8X -173.7(18) . . . . ?
O7 C11 C12 O9X -178.3(5) . . . . ?
O7 C11 C12 C13 -1.5(9) . . . . ?
O7 C11 C12 O9 -8.4(7) . . . . ?
O7 C11 C12 C13X 168.4(7) . . . . ?
C1 C2 C3 C4 -177.2(3) . . . . ?
C2 O3 C5 C4 0.0(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 O3 -0.4(4) . . . . ?
C5 O3 C2 C1 177.7(2) . . . . ?
C5 O3 C2 C3 0.4(3) . . . . ?
C6 C7 C8 C9 -167.1(17) . . . . ?
C6 C7X C8X C9X 175.4(16) . . . . ?
C11 C12 O9X C15 -178.3(4) . . . . ?
C11 C12 C13 C14 -177.5(4) . . . . ?
C11 C12 O9 C14 179.3(4) . . . . ?
C11 C12 C13X C15 175.8(4) . . . . ?
C14 C15 O9X C12 -7.6(7) . . . . ?
C14 C15 C13X C12 9.6(9) . . . . ?
C15 C14 C13 C12 -4.5(11) . . . . ?
C15 C14 O9 C12 4.5(9) . . . . ?
O6 C7 C8 C9 -6(3) . . . . ?
O9X C12 C13 C14 -0.2(9) . . . . ?
C7 O6 C10 C9 -6(2) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C8 C9 C10 O6 3(3) . . . . ?
C10 O6 C7 C6 172.1(14) . . . . ?
C10 O6 C7 C8 7(2) . . . . ?
C13 C12 O9X C15 4.8(8) . . . . ?
C13 C14 C15 O9X 7.5(10) . . . . ?
O6X C7X C8X C9X 7(2) . . . . ?
O9 C12 C13X C15 -6.8(7) . . . . ?
O9 C14 C15 C13X -8.8(10) . . . . ?
C7X O6X C10X C9X 6(2) . . . . ?
C7X C8X C9X C10X -3(2) . . . . ?
C8X C9X C10X O6X -2(2) . . . . ?
C10X O6X C7X C6 -178.4(15) . . . . ?
C10X O6X C7X C8X -9(2) . . . . ?
C13X C12 O9 C14 2.3(7) . . . . ?
C17 N1 C16 O10 174.4(7) . . . . ?
C18 N1 C16 O10 -22.9(10) . . . . ?
C3AA N1 C16 O10 -170.3(11) . . . . ?
C7AA N1 C16 O10 9.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_land2
_database_code_depnum_ccdc_archive 'CCDC 1914213'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry of the Romanian Academy
Romania
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_audit_creation_date             2019-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H13 La0.94 Nd0.06 O11'
_chemical_formula_sum            'C15 H13 La0.94 Nd0.06 O11'
_chemical_formula_weight         508.51
_chemical_melting_point          ?
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'
Nd Nd -0.1943 3.0179 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3803(5)
_cell_length_b                   16.8316(9)
_cell_length_c                   9.4569(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.7144(15)
_cell_angle_gamma                90
_cell_volume                     1650.43(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4056
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      4.563
_cell_measurement_theta_min      50.045
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light violet'
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             993
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0069
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26563
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD Bruker'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2846
_reflns_number_total             2879
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SAINT (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0140
_refine_ls_restrained_S_all      1.014
_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)+(0.0231P)²+1.3556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Nd1) = Uanis(La1)
3. Others
 Fixed Sof: Nd1(0.065) La1(0.935)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Nd1 Nd 0.4831(16) 0.1265(9) 0.9673(18) 0.01777(9) Uani 0.065 1 d . . P . .
La1 La 0.47763(11) 0.13298(6) 0.96071(12) 0.01777(9) Uani 0.935 1 d . . P . .
O1 O 0.71594(13) 0.09193(8) 0.95297(14) 0.0265(3) Uani 1 1 d . . . . .
O2 O 0.64372(13) 0.15505(9) 0.76059(14) 0.0285(3) Uani 1 1 d . . . . .
O3 O 0.88149(17) 0.12737(11) 0.63652(18) 0.0438(4) Uani 1 1 d . . . . .
O4 O 0.51037(13) 0.01329(8) 1.13578(13) 0.0249(3) Uani 1 1 d . . . . .
O5 O 0.58306(16) 0.12438(8) 1.23498(16) 0.0315(3) Uani 1 1 d . . . . .
O6 O 0.60904(14) -0.07688(8) 1.34320(15) 0.0282(3) Uani 1 1 d . . . . .
O7 O 0.34348(14) 0.22483(8) 0.81786(15) 0.0309(3) Uani 1 1 d . . . . .
O8 O 0.33802(14) 0.30381(9) 0.62979(16) 0.0343(3) Uani 1 1 d . . . . .
O9 O 0.08866(15) 0.33788(10) 0.65605(17) 0.0383(4) Uani 1 1 d . . . . .
C1 C 0.73090(18) 0.11743(11) 0.8286(2) 0.0229(4) Uani 1 1 d . . . . .
C2 C 0.85379(19) 0.09964(13) 0.7654(2) 0.0294(4) Uani 1 1 d . . . . .
C3 C 0.9485(2) 0.05227(15) 0.8164(2) 0.0359(5) Uani 1 1 d . . . . .
H3 H 0.951847 0.025683 0.902709 0.043 Uiso 1 1 calc R . . . .
C4 C 1.0429(2) 0.05067(19) 0.7127(3) 0.0511(7) Uani 1 1 d . . . . .
H4 H 1.120593 0.023059 0.718373 0.061 Uiso 1 1 calc R . . . .
C5 C 0.9996(2) 0.09574(19) 0.6068(3) 0.0480(6) Uani 1 1 d . . . . .
H5 H 1.042501 0.104853 0.524166 0.058 Uiso 1 1 calc R . . . .
C6 C 0.56819(18) 0.05094(11) 1.23685(19) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.61831(18) 0.00407(11) 1.35746(19) 0.0213(4) Uani 1 1 d . . . . .
C8 C 0.6707(2) 0.02215(13) 1.4859(2) 0.0327(5) Uani 1 1 d . . . . .
H8 H 0.687354 0.072798 1.521546 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6958(2) -0.05102(13) 1.5567(2) 0.0353(5) Uani 1 1 d . . . . .
H9 H 0.731931 -0.057578 1.647855 0.042 Uiso 1 1 calc R . . . .
C10 C 0.6578(2) -0.10825(13) 1.4675(2) 0.0318(5) Uani 1 1 d . . . . .
H10 H 0.663559 -0.162307 1.487169 0.038 Uiso 1 1 calc R . . . .
C11 C 0.28795(18) 0.27069(11) 0.73185(19) 0.0219(4) Uani 1 1 d . . . . .
C12 C 0.14965(19) 0.28651(11) 0.7502(2) 0.0245(4) Uani 1 1 d . . . . .
C13 C 0.0639(2) 0.25813(15) 0.8396(3) 0.0418(5) Uani 1 1 d . . . . .
H13 H 0.080710 0.222784 0.913797 0.050 Uiso 1 1 calc R . . . .
C14 C -0.0573(2) 0.29251(17) 0.7990(3) 0.0508(7) Uani 1 1 d . . . . .
H14 H -0.135102 0.283660 0.841179 0.061 Uiso 1 1 calc R . . . .
C15 C -0.0383(2) 0.33968(17) 0.6893(3) 0.0465(6) Uani 1 1 d . . . . .
H15 H -0.102076 0.369623 0.641947 0.056 Uiso 1 1 calc R . . . .
O1W O 0.25921(13) 0.06219(8) 0.96779(16) 0.0309(3) Uani 1 1 d . . . . .
H1WA H 0.269594 0.018375 1.012448 0.046 Uiso 1 1 d R . . . .
H1WB H 0.191024 0.087695 0.990578 0.046 Uiso 1 1 d R . . . .
O2W O 0.59508(15) 0.26592(9) 0.99421(16) 0.0341(3) Uani 1 1 d . . . . .
H2WA H 0.597267 0.298433 1.064851 0.051 Uiso 1 1 d R . . . .
H2WB H 0.596397 0.296133 0.920331 0.051 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Nd1 O1 2.496(16) . ?
Nd1 O2 2.672(18) . ?
Nd1 O4 2.550(17) 3_657 ?
Nd1 O4 2.492(14) . ?
Nd1 O5 2.690(16) . ?
Nd1 O7 2.577(13) . ?
Nd1 O8 2.495(17) 4_566 ?
Nd1 O1W 2.565(18) . ?
Nd1 O2W 2.625(17) . ?
La1 O1 2.5728(17) . ?
La1 O2 2.6459(19) . ?
La1 O4 2.6195(15) . ?
La1 O4 2.6308(17) 3_657 ?
La1 O5 2.7709(19) . ?
La1 O7 2.4445(15) . ?
La1 O8 2.4511(19) 4_566 ?
La1 C1 2.975(2) . ?
La1 C6 3.062(2) . ?
La1 O1W 2.5649(19) . ?
La1 O2W 2.5607(18) . ?
O1 C1 1.268(2) . ?
O2 C1 1.256(2) . ?
O3 C2 1.349(3) . ?
O3 C5 1.378(3) . ?
O4 C6 1.273(2) . ?
O5 C6 1.246(2) . ?
O6 C7 1.372(2) . ?
O6 C10 1.364(2) . ?
O7 C11 1.243(2) . ?
O8 C11 1.249(2) . ?
O9 C12 1.374(2) . ?
O9 C15 1.370(3) . ?
C1 C2 1.465(3) . ?
C2 C3 1.338(3) . ?
C3 C4 1.419(3) . ?
C4 C5 1.318(4) . ?
C6 C7 1.462(3) . ?
C7 C8 1.342(3) . ?
C8 C9 1.420(3) . ?
C9 C10 1.328(3) . ?
C11 C12 1.478(3) . ?
C12 C13 1.344(3) . ?
C13 C14 1.421(4) . ?
C14 C15 1.328(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
O1 Nd1 O2 50.4(3) . . ?
O1 Nd1 O4 73.8(4) . 3_657 ?
O1 Nd1 O5 73.6(4) . . ?
O1 Nd1 O7 129.9(7) . . ?
O1 Nd1 O8 139.3(7) . 4_566 ?
O1 Nd1 O1W 141.4(6) . . ?
O1 Nd1 O2W 77.8(5) . . ?
O2 Nd1 O5 117.7(6) . . ?
O4 Nd1 O1 77.0(4) . . ?
O4 Nd1 O2 123.3(6) . . ?
O4 Nd1 O2 81.8(5) 3_657 . ?
O4 Nd1 O4 62.2(3) . 3_657 ?
O4 Nd1 O5 109.4(5) 3_657 . ?
O4 Nd1 O5 50.3(3) . . ?
O4 Nd1 O7 152.3(8) . . ?
O4 Nd1 O7 114.0(6) 3_657 . ?
O4 Nd1 O8 91.1(6) . 4_566 ?
O4 Nd1 O1W 69.6(4) 3_657 . ?
O4 Nd1 O1W 75.6(5) . . ?
O4 Nd1 O2W 125.8(7) . . ?
O4 Nd1 O2W 147.4(8) 3_657 . ?
O7 Nd1 O2 80.7(4) . . ?
O7 Nd1 O5 134.9(7) . . ?
O7 Nd1 O2W 73.4(4) . . ?
O8 Nd1 O2 141.4(6) 4_566 . ?
O8 Nd1 O4 134.2(7) 4_566 3_657 ?
O8 Nd1 O5 69.1(4) 4_566 . ?
O8 Nd1 O7 72.3(4) 4_566 . ?
O8 Nd1 O1W 67.9(4) 4_566 . ?
O8 Nd1 O2W 78.3(5) 4_566 . ?
O1W Nd1 O2 132.4(7) . . ?
O1W Nd1 O5 107.6(6) . . ?
O1W Nd1 O7 77.6(4) . . ?
O1W Nd1 O2W 140.7(6) . . ?
O2W Nd1 O2 67.8(4) . . ?
O2W Nd1 O5 76.8(5) . . ?
O1 La1 O2 50.01(5) . . ?
O1 La1 O4 73.46(5) . . ?
O1 La1 O4 71.18(5) . 3_657 ?
O1 La1 O5 71.03(5) . . ?
O1 La1 C1 25.11(5) . . ?
O1 La1 C6 69.29(5) . . ?
O2 La1 O5 115.79(6) . . ?
O2 La1 C1 24.96(5) . . ?
O2 La1 C6 119.28(6) . . ?
O4 La1 O2 119.38(6) . . ?
O4 La1 O2 80.80(6) 3_657 . ?
O4 La1 O4 59.51(5) . 3_657 ?
O4 La1 O5 48.28(4) . . ?
O4 La1 O5 104.64(5) 3_657 . ?
O4 La1 C1 73.42(6) 3_657 . ?
O4 La1 C1 96.14(6) . . ?
O4 La1 C6 24.33(5) . . ?
O4 La1 C6 81.73(5) 3_657 . ?
O5 La1 C1 94.05(6) . . ?
O5 La1 C6 24.00(5) . . ?
O7 La1 O1 132.65(7) . . ?
O7 La1 O2 83.65(6) . . ?
O7 La1 O4 115.80(6) . 3_657 ?
O7 La1 O4 152.76(7) . . ?
O7 La1 O5 137.71(7) . . ?
O7 La1 O8 75.35(6) . 4_566 ?
O7 La1 C1 108.38(6) . . ?
O7 La1 C6 154.19(7) . . ?
O7 La1 O1W 80.04(6) . . ?
O7 La1 O2W 76.77(6) . . ?
O8 La1 O1 137.23(7) 4_566 . ?
O8 La1 O2 146.21(6) 4_566 . ?
O8 La1 O4 89.11(6) 4_566 . ?
O8 La1 O4 132.19(7) 4_566 3_657 ?
O8 La1 O5 68.38(6) 4_566 . ?
O8 La1 C1 150.87(7) 4_566 . ?
O8 La1 C6 78.84(6) 4_566 . ?
O8 La1 O1W 68.53(6) 4_566 . ?
O8 La1 O2W 80.37(6) 4_566 . ?
C1 La1 C6 94.40(6) . . ?
O1W La1 O1 136.74(6) . . ?
O1W La1 O2 133.68(7) . . ?
O1W La1 O4 68.33(5) . 3_657 ?
O1W La1 O4 73.42(5) . . ?
O1W La1 O5 105.17(6) . . ?
O1W La1 C1 140.34(7) . . ?
O1W La1 C6 90.25(6) . . ?
O2W La1 O1 77.61(6) . . ?
O2W La1 O2 69.10(6) . . ?
O2W La1 O4 123.17(6) . . ?
O2W La1 O4 146.16(7) . 3_657 ?
O2W La1 O5 76.42(6) . . ?
O2W La1 C1 72.77(6) . . ?
O2W La1 C6 99.40(6) . . ?
O2W La1 O1W 144.98(7) . . ?
Nd1 O1 La1 2.5(4) . . ?
C1 O1 Nd1 97.6(4) . . ?
C1 O1 La1 95.49(11) . . ?
La1 O2 Nd1 2.9(3) . . ?
C1 O2 Nd1 89.7(3) . . ?
C1 O2 La1 92.34(12) . . ?
C2 O3 C5 106.30(19) . . ?
Nd1 O4 Nd1 117.8(3) . 3_657 ?
Nd1 O4 La1 120.0(4) . 3_657 ?
Nd1 O4 La1 2.4(3) 3_657 3_657 ?
Nd1 O4 La1 1.1(4) . . ?
Nd1 O4 La1 118.2(4) 3_657 . ?
La1 O4 La1 120.49(5) . 3_657 ?
C6 O4 Nd1 136.6(3) . 3_657 ?
C6 O4 Nd1 97.7(4) . . ?
C6 O4 La1 97.71(11) . . ?
C6 O4 La1 134.25(12) . 3_657 ?
Nd1 O5 La1 2.3(3) . . ?
C6 O5 Nd1 89.1(3) . . ?
C6 O5 La1 91.23(12) . . ?
C10 O6 C7 106.15(15) . . ?
La1 O7 Nd1 0.7(4) . . ?
C11 O7 Nd1 171.4(4) . . ?
C11 O7 La1 171.35(14) . . ?
La1 O8 Nd1 3.0(3) 4_565 4_565 ?
C11 O8 Nd1 166.2(4) . 4_565 ?
C11 O8 La1 168.06(14) . 4_565 ?
C15 O9 C12 106.49(18) . . ?
O1 C1 La1 59.41(10) . . ?
O1 C1 C2 117.16(18) . . ?
O2 C1 La1 62.70(10) . . ?
O2 C1 O1 121.91(18) . . ?
O2 C1 C2 120.92(18) . . ?
C2 C1 La1 173.25(14) . . ?
O3 C2 C1 121.67(19) . . ?
C3 C2 O3 110.34(19) . . ?
C3 C2 C1 127.9(2) . . ?
C2 C3 C4 106.4(2) . . ?
C5 C4 C3 107.0(2) . . ?
C4 C5 O3 110.0(2) . . ?
O4 C6 La1 57.96(9) . . ?
O4 C6 C7 117.05(16) . . ?
O5 C6 La1 64.77(11) . . ?
O5 C6 O4 122.51(17) . . ?
O5 C6 C7 120.44(17) . . ?
C7 C6 La1 172.78(13) . . ?
O6 C7 C6 116.00(15) . . ?
C8 C7 O6 109.74(16) . . ?
C8 C7 C6 134.23(18) . . ?
C7 C8 C9 106.72(18) . . ?
C10 C9 C8 106.67(18) . . ?
C9 C10 O6 110.71(18) . . ?
O7 C11 O8 125.86(19) . . ?
O7 C11 C12 117.24(17) . . ?
O8 C11 C12 116.89(17) . . ?
O9 C12 C11 117.22(17) . . ?
C13 C12 O9 109.45(19) . . ?
C13 C12 C11 133.3(2) . . ?
C12 C13 C14 106.8(2) . . ?
C15 C14 C13 107.0(2) . . ?
C14 C15 O9 110.2(2) . . ?
Nd1 O1W La1 3.1(3) . . ?
La1 O2W Nd1 2.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
