####################################################################### 
# 
# 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_Nd4_P21n
_audit_block_doi                 10.5517/ccdc.csd.cc24m4kh
_database_code_depnum_ccdc_archive 'CCDC 1984606'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.1c00581 2021
loop_
_audit_author_name
_audit_author_address
'Dmitry Tsymbarenko'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"catena-[(aqua)-(mu3-hydroxo)-(mu2-2,2-dimethylpropionato-O,O')-(2,2-dimethylpropionato-O,O')-tris (mu2-2,2-dimethylpropionato-O,O',O'')dineodymium(iii)]"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H48 Nd2 O12'
_chemical_formula_sum            'C25 H48 Nd2 O12'
_chemical_formula_weight         829.11

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1609 2.9567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4180(14)
_cell_length_b                   22.0805(18)
_cell_length_c                   14.0180(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.014(14)
_cell_angle_gamma                90.00
_cell_volume                     3397.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2311
_cell_measurement_theta_min      1.8150
_cell_measurement_theta_max      29.7070

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale purple'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    3.074
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'

_exptl_special_details           
; 
 XDS (Kabsch, 2010), determined correction factors
as a function of position on detector surface
and frame number
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_source         'Elettra Synchrotron - XRD1 BL'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_monochromator  '2-bounce Si(111)'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18291
_diffrn_reflns_av_R_equivalents  0.1489
_diffrn_reflns_av_sigmaI/netI    0.1833
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7338
_reflns_number_gt                4610
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0112P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7338
_refine_ls_number_parameters     434
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.1297
_refine_ls_wR_factor_ref         0.3217
_refine_ls_wR_factor_gt          0.2975
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd -0.03692(9) 0.45698(5) 0.37375(7) 0.0382(3) Uani 1 1 d . . .
Nd2 Nd 0.27842(9) 0.53068(5) 0.45701(7) 0.0381(3) Uani 1 1 d . . .
O1 O -0.1056(14) 0.4328(9) 0.1936(11) 0.065(5) Uani 1 1 d . . .
O2 O -0.2511(12) 0.4535(7) 0.2612(9) 0.048(3) Uani 1 1 d . . .
O3 O -0.0414(16) 0.3471(8) 0.3995(16) 0.076(5) Uani 1 1 d . A .
O4 O -0.1623(13) 0.3957(7) 0.4717(9) 0.046(3) Uani 1 1 d . . .
O5 O 0.0189(15) 0.5525(7) 0.3273(11) 0.054(4) Uani 1 1 d . . .
O6 O 0.1918(14) 0.5874(8) 0.3070(12) 0.061(4) Uani 1 1 d . . .
O7 O 0.1630(12) 0.4421(7) 0.3450(9) 0.048(3) Uani 1 1 d . . .
O8 O 0.3438(12) 0.4629(7) 0.3323(10) 0.050(3) Uani 1 1 d . . .
O9 O 0.4554(12) 0.5765(7) 0.4326(10) 0.046(3) Uani 1 1 d U . .
O10 O 0.6494(13) 0.5647(8) 0.4601(13) 0.062(4) Uani 1 1 d . . .
O11 O -0.1236(10) 0.5192(6) 0.4740(8) 0.034(3) Uani 1 1 d . . .
H11A H -0.1573 0.5572 0.4379 0.041 Uiso 1 1 calc R . .
O12 O 0.4041(12) 0.5586(8) 0.6245(11) 0.057(4) Uani 1 1 d D . .
H1 H 0.3777(12) 0.5487(8) 0.6750(12) 0.085 Uiso 1 1 d RD . .
H2 H 0.4803(13) 0.5485(8) 0.6462(11) 0.085 Uiso 1 1 d RD . .
C1 C -0.2144(19) 0.4343(11) 0.1891(17) 0.055(5) Uani 1 1 d . . .
C2 C -0.305(2) 0.4186(11) 0.0882(17) 0.085(8) Uani 1 1 d DU . .
C3 C -0.311(3) 0.4713(14) 0.0158(19) 0.088(9) Uani 1 1 d DU . .
H3A H -0.3655 0.4607 -0.0492 0.132 Uiso 1 1 calc R . .
H3B H -0.2293 0.4796 0.0093 0.132 Uiso 1 1 calc R . .
H3C H -0.3422 0.5075 0.0412 0.132 Uiso 1 1 calc R . .
C4 C -0.433(2) 0.4121(17) 0.098(2) 0.094(11) Uani 1 1 d D . .
H4A H -0.4819 0.3875 0.0434 0.141 Uiso 1 1 calc R . .
H4B H -0.4702 0.4522 0.0964 0.141 Uiso 1 1 calc R . .
H4C H -0.4302 0.3923 0.1615 0.141 Uiso 1 1 calc R . .
C5 C -0.261(3) 0.3615(12) 0.049(2) 0.083(9) Uani 1 1 d D . .
H5A H -0.3228 0.3476 -0.0102 0.124 Uiso 1 1 calc R . .
H5B H -0.2466 0.3300 0.1003 0.124 Uiso 1 1 calc R . .
H5C H -0.1849 0.3701 0.0323 0.124 Uiso 1 1 calc R . .
C6 C -0.118(3) 0.3455(11) 0.4496(19) 0.062(6) Uani 1 1 d . . .
C7 C -0.126(6) 0.287(3) 0.500(5) 0.072(16) Uani 0.48(3) 1 d P A 1
C8 C -0.270(3) 0.2908(14) 0.513(3) 0.085(9) Uani 0.48(3) 1 d P A 1
H8A H -0.3286 0.2989 0.4489 0.127 Uiso 0.48(3) 1 calc PR A 1
H8B H -0.2746 0.3234 0.5598 0.127 Uiso 0.48(3) 1 calc PR A 1
H8C H -0.2905 0.2521 0.5395 0.127 Uiso 0.48(3) 1 calc PR A 1
C9 C -0.123(3) 0.2373(13) 0.444(3) 0.101(12) Uani 0.48(3) 1 d P A 1
H9A H -0.0426 0.2335 0.4334 0.151 Uiso 0.48(3) 1 calc PR A 1
H9B H -0.1851 0.2409 0.3804 0.151 Uiso 0.48(3) 1 calc PR A 1
H9C H -0.1403 0.2014 0.4794 0.151 Uiso 0.48(3) 1 calc PR A 1
C10 C -0.014(5) 0.274(3) 0.594(4) 0.08(2) Uani 0.48(3) 1 d P A 1
H10A H 0.0607 0.2716 0.5732 0.125 Uiso 0.48(3) 1 calc PR A 1
H10B H -0.0278 0.2358 0.6245 0.125 Uiso 0.48(3) 1 calc PR A 1
H10C H -0.0072 0.3071 0.6421 0.125 Uiso 0.48(3) 1 calc PR A 1
C7A C -0.206(4) 0.2913(15) 0.435(3) 0.042(10) Uani 0.52(3) 1 d P A 2
C8A C -0.270(3) 0.2908(14) 0.513(3) 0.085(9) Uani 0.52(3) 1 d P A 2
H8AA H -0.3242 0.2555 0.5045 0.127 Uiso 0.52(3) 1 calc PR A 2
H8AB H -0.3189 0.3278 0.5090 0.127 Uiso 0.52(3) 1 calc PR A 2
H8AC H -0.2107 0.2888 0.5788 0.127 Uiso 0.52(3) 1 calc PR A 2
C9A C -0.123(3) 0.2373(13) 0.444(3) 0.101(12) Uani 0.52(3) 1 d P A 2
H9AA H -0.0823 0.2385 0.3916 0.151 Uiso 0.52(3) 1 calc PR A 2
H9AB H -0.1716 0.2001 0.4384 0.151 Uiso 0.52(3) 1 calc PR A 2
H9AC H -0.0623 0.2381 0.5091 0.151 Uiso 0.52(3) 1 calc PR A 2
C10A C -0.287(4) 0.2815(19) 0.331(3) 0.058(12) Uani 0.52(3) 1 d P A 2
H10D H -0.2364 0.2798 0.2845 0.087 Uiso 0.52(3) 1 calc PR A 2
H10E H -0.3450 0.3150 0.3123 0.087 Uiso 0.52(3) 1 calc PR A 2
H10F H -0.3314 0.2433 0.3279 0.087 Uiso 0.52(3) 1 calc PR A 2
C11 C 0.074(2) 0.5800(11) 0.2762(16) 0.054(5) Uani 1 1 d . . .
C12 C 0.013(2) 0.6032(12) 0.1723(18) 0.070(7) Uani 1 1 d D . .
C13 C -0.123(2) 0.6085(14) 0.158(2) 0.076(8) Uani 1 1 d . . .
H13A H -0.1384 0.6308 0.2138 0.114 Uiso 1 1 calc R . .
H13B H -0.1587 0.5679 0.1549 0.114 Uiso 1 1 calc R . .
H13C H -0.1605 0.6301 0.0960 0.114 Uiso 1 1 calc R . .
C14 C 0.065(3) 0.6618(14) 0.148(2) 0.086(10) Uani 1 1 d . . .
H14A H 0.0405 0.6950 0.1841 0.128 Uiso 1 1 calc R . .
H14B H 0.0346 0.6694 0.0761 0.128 Uiso 1 1 calc R . .
H14C H 0.1543 0.6591 0.1661 0.128 Uiso 1 1 calc R . .
C15 C 0.037(3) 0.5541(16) 0.1019(19) 0.109(13) Uani 1 1 d D . .
H15A H 0.0468 0.5731 0.0415 0.163 Uiso 1 1 calc R . .
H15B H -0.0323 0.5260 0.0845 0.163 Uiso 1 1 calc R . .
H15C H 0.1112 0.5318 0.1350 0.163 Uiso 1 1 calc R . .
C16 C 0.2533(18) 0.4289(8) 0.3160(13) 0.045(4) Uani 1 1 d D B .
C17 C 0.2506(17) 0.3729(8) 0.2512(15) 0.054(5) Uani 1 1 d D . .
C18 C 0.351(4) 0.3308(17) 0.308(3) 0.094(17) Uani 0.64(5) 1 d PDU B 1
H18A H 0.3510 0.2940 0.2690 0.142 Uiso 0.64(5) 1 calc PR B 1
H18B H 0.3362 0.3201 0.3716 0.142 Uiso 0.64(5) 1 calc PR B 1
H18C H 0.4297 0.3513 0.3200 0.142 Uiso 0.64(5) 1 calc PR B 1
C19 C 0.126(2) 0.3440(17) 0.222(3) 0.071(13) Uani 0.64(5) 1 d PDU B 1
H19A H 0.1273 0.3079 0.1817 0.107 Uiso 0.64(5) 1 calc PR B 1
H19B H 0.0662 0.3729 0.1836 0.107 Uiso 0.64(5) 1 calc PR B 1
H19C H 0.1029 0.3323 0.2819 0.107 Uiso 0.64(5) 1 calc PR B 1
C20 C 0.281(6) 0.395(2) 0.157(3) 0.14(3) Uani 0.64(5) 1 d PDU B 1
H20A H 0.2818 0.3603 0.1135 0.211 Uiso 0.64(5) 1 calc PR B 1
H20B H 0.3614 0.4142 0.1753 0.211 Uiso 0.64(5) 1 calc PR B 1
H20C H 0.2195 0.4242 0.1225 0.211 Uiso 0.64(5) 1 calc PR B 1
C18A C 0.374(4) 0.351(4) 0.244(7) 0.09(3) Uani 0.36(5) 1 d PDU B 2
H18D H 0.3634 0.3153 0.2009 0.132 Uiso 0.36(5) 1 calc PR B 2
H18E H 0.4249 0.3397 0.3107 0.132 Uiso 0.36(5) 1 calc PR B 2
H18F H 0.4146 0.3831 0.2173 0.132 Uiso 0.36(5) 1 calc PR B 2
C19A C 0.200(9) 0.327(5) 0.312(8) 0.19(8) Uani 0.36(5) 1 d PDU B 2
H19D H 0.1907 0.2876 0.2785 0.290 Uiso 0.36(5) 1 calc PR B 2
H19E H 0.1211 0.3410 0.3176 0.290 Uiso 0.36(5) 1 calc PR B 2
H19F H 0.2571 0.3231 0.3782 0.290 Uiso 0.36(5) 1 calc PR B 2
C20A C 0.163(7) 0.377(5) 0.148(4) 0.12(4) Uani 0.36(5) 1 d PDU B 2
H20D H 0.1661 0.3396 0.1114 0.185 Uiso 0.36(5) 1 calc PR B 2
H20E H 0.1877 0.4112 0.1120 0.185 Uiso 0.36(5) 1 calc PR B 2
H20F H 0.0805 0.3841 0.1523 0.185 Uiso 0.36(5) 1 calc PR B 2
C21 C 0.5489(16) 0.5906(9) 0.4158(13) 0.043(4) Uani 1 1 d D C .
C22 C 0.5527(17) 0.6329(10) 0.3315(15) 0.062(6) Uani 1 1 d D . .
C23 C 0.647(5) 0.682(2) 0.376(4) 0.092(18) Uani 0.45(4) 1 d PDU C 1
H23A H 0.7290 0.6667 0.3809 0.137 Uiso 0.45(4) 1 calc PR C 1
H23B H 0.6409 0.6930 0.4421 0.137 Uiso 0.45(4) 1 calc PR C 1
H23C H 0.6313 0.7179 0.3330 0.137 Uiso 0.45(4) 1 calc PR C 1
C24 C 0.431(3) 0.662(2) 0.284(4) 0.069(17) Uani 0.45(4) 1 d PDU C 1
H24A H 0.3832 0.6360 0.2309 0.104 Uiso 0.45(4) 1 calc PR C 1
H24B H 0.4439 0.7015 0.2560 0.104 Uiso 0.45(4) 1 calc PR C 1
H24C H 0.3868 0.6681 0.3340 0.104 Uiso 0.45(4) 1 calc PR C 1
C25 C 0.597(7) 0.597(3) 0.254(3) 0.11(3) Uani 0.45(4) 1 d PDU C 1
H25A H 0.6296 0.5581 0.2823 0.168 Uiso 0.45(4) 1 calc PR C 1
H25B H 0.6608 0.6202 0.2358 0.168 Uiso 0.45(4) 1 calc PR C 1
H25C H 0.5284 0.5905 0.1952 0.168 Uiso 0.45(4) 1 calc PR C 1
C23A C 0.682(2) 0.651(2) 0.337(4) 0.066(12) Uani 0.55(4) 1 d PDU C 2
H23D H 0.7266 0.6164 0.3231 0.099 Uiso 0.55(4) 1 calc PR C 2
H23E H 0.7215 0.6666 0.4041 0.099 Uiso 0.55(4) 1 calc PR C 2
H23F H 0.6805 0.6834 0.2886 0.099 Uiso 0.55(4) 1 calc PR C 2
C24A C 0.494(6) 0.690(3) 0.349(5) 0.091(18) Uani 0.55(4) 1 d PU C 2
H24D H 0.5396 0.7076 0.4132 0.136 Uiso 0.55(4) 1 calc PR C 2
H24E H 0.4101 0.6825 0.3495 0.136 Uiso 0.55(4) 1 calc PR C 2
H24F H 0.4949 0.7193 0.2961 0.136 Uiso 0.55(4) 1 calc PR C 2
C25A C 0.501(5) 0.599(2) 0.238(3) 0.071(14) Uani 0.55(4) 1 d PU C 2
H25D H 0.5497 0.5620 0.2376 0.106 Uiso 0.55(4) 1 calc PR C 2
H25E H 0.5030 0.6241 0.1808 0.106 Uiso 0.55(4) 1 calc PR C 2
H25F H 0.4167 0.5872 0.2327 0.106 Uiso 0.55(4) 1 calc PR C 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 O5 2.346(14) . ?
Nd1 O11 2.368(11) . ?
Nd1 O7 2.447(13) . ?
Nd1 O3 2.455(18) . ?
Nd1 O11 2.456(11) 3_566 ?
Nd1 O1 2.488(15) . ?
Nd1 O2 2.519(13) . ?
Nd1 O4 2.618(14) . ?
Nd1 C1 2.86(2) . ?
Nd1 C6 2.93(3) . ?
Nd1 Nd2 3.8282(15) . ?
Nd1 Nd1 3.899(2) 3_566 ?
Nd2 O9 2.367(12) . ?
Nd2 O6 2.413(15) . ?
Nd2 O10 2.437(16) 3_666 ?
Nd2 O12 2.468(14) . ?
Nd2 O4 2.476(15) 3_566 ?
Nd2 O11 2.494(12) 3_566 ?
Nd2 O8 2.564(13) . ?
Nd2 O7 2.624(13) . ?
Nd2 C16 2.953(16) . ?
Nd2 Nd1 4.1129(14) 3_566 ?
O1 C1 1.23(3) . ?
O2 C1 1.27(2) . ?
O3 C6 1.27(3) . ?
O4 C6 1.29(3) . ?
O4 Nd2 2.476(15) 3_566 ?
O5 C11 1.24(3) . ?
O6 C11 1.30(3) . ?
O7 C16 1.24(2) . ?
O8 C16 1.24(2) . ?
O9 C21 1.20(2) . ?
O10 C21 1.28(2) . ?
O10 Nd2 2.437(16) 3_666 ?
O11 Nd1 2.456(11) 3_566 ?
O11 Nd2 2.493(11) 3_566 ?
O11 H11A 1.0000 . ?
O12 H1 0.8704 . ?
O12 H2 0.8684 . ?
C1 C2 1.54(3) . ?
C2 C4 1.512(18) . ?
C2 C5 1.514(18) . ?
C2 C3 1.534(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.48(7) . ?
C6 C7A 1.54(4) . ?
C7 C9 1.35(7) . ?
C7 C10 1.59(8) . ?
C7 C8 1.71(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7A C10A 1.52(6) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 C12 1.52(3) . ?
C12 C14 1.50(4) . ?
C12 C13 1.52(3) . ?
C12 C15 1.541(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.530(16) . ?
C17 C19 1.511(17) . ?
C17 C18 1.516(17) . ?
C17 C20A 1.52(2) . ?
C17 C18A 1.523(19) . ?
C17 C19A 1.53(2) . ?
C17 C20 1.533(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 C22 1.516(16) . ?
C22 C24A 1.49(6) . ?
C22 C25A 1.49(5) . ?
C22 C23A 1.508(19) . ?
C22 C24 1.511(18) . ?
C22 C25 1.534(18) . ?
C22 C23 1.534(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?

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
O5 Nd1 O11 80.4(5) . . ?
O5 Nd1 O7 74.8(5) . . ?
O11 Nd1 O7 137.5(4) . . ?
O5 Nd1 O3 161.3(6) . . ?
O11 Nd1 O3 117.2(5) . . ?
O7 Nd1 O3 87.1(5) . . ?
O5 Nd1 O11 81.6(5) . 3_566 ?
O11 Nd1 O11 72.2(4) . 3_566 ?
O7 Nd1 O11 70.5(4) . 3_566 ?
O3 Nd1 O11 97.1(6) . 3_566 ?
O5 Nd1 O1 86.8(6) . . ?
O11 Nd1 O1 131.4(5) . . ?
O7 Nd1 O1 81.4(5) . . ?
O3 Nd1 O1 85.6(7) . . ?
O11 Nd1 O1 151.5(4) 3_566 . ?
O5 Nd1 O2 98.3(5) . . ?
O11 Nd1 O2 84.1(4) . . ?
O7 Nd1 O2 132.9(4) . . ?
O3 Nd1 O2 90.3(6) . . ?
O11 Nd1 O2 156.0(4) 3_566 . ?
O1 Nd1 O2 51.5(5) . . ?
O5 Nd1 O4 147.1(5) . . ?
O11 Nd1 O4 67.1(5) . . ?
O7 Nd1 O4 133.4(5) . . ?
O3 Nd1 O4 51.3(5) . . ?
O11 Nd1 O4 92.3(4) 3_566 . ?
O1 Nd1 O4 110.9(5) . . ?
O2 Nd1 O4 74.7(4) . . ?
O5 Nd1 C1 94.9(6) . . ?
O11 Nd1 C1 109.4(5) . . ?
O7 Nd1 C1 106.7(5) . . ?
O3 Nd1 C1 85.5(7) . . ?
O11 Nd1 C1 176.0(6) 3_566 . ?
O1 Nd1 C1 25.3(5) . . ?
O2 Nd1 C1 26.3(5) . . ?
O4 Nd1 C1 91.7(5) . . ?
O5 Nd1 C6 173.0(6) . . ?
O11 Nd1 C6 92.6(6) . . ?
O7 Nd1 C6 110.5(6) . . ?
O3 Nd1 C6 25.2(6) . . ?
O11 Nd1 C6 95.7(6) 3_566 . ?
O1 Nd1 C6 98.4(7) . . ?
O2 Nd1 C6 81.5(6) . . ?
O4 Nd1 C6 26.1(6) . . ?
C1 Nd1 C6 88.0(7) . . ?
O5 Nd1 Nd2 53.0(4) . . ?
O11 Nd1 Nd2 94.8(3) . . ?
O7 Nd1 Nd2 42.8(3) . . ?
O3 Nd1 Nd2 115.5(4) . . ?
O11 Nd1 Nd2 39.7(3) 3_566 . ?
O1 Nd1 Nd2 114.0(4) . . ?
O2 Nd1 Nd2 150.8(3) . . ?
O4 Nd1 Nd2 131.6(3) . . ?
C1 Nd1 Nd2 136.3(5) . . ?
C6 Nd1 Nd2 127.7(5) . . ?
O5 Nd1 Nd1 78.9(3) . 3_566 ?
O11 Nd1 Nd1 36.8(3) . 3_566 ?
O7 Nd1 Nd1 103.7(3) . 3_566 ?
O3 Nd1 Nd1 110.8(5) . 3_566 ?
O11 Nd1 Nd1 35.3(3) 3_566 3_566 ?
O1 Nd1 Nd1 162.8(5) . 3_566 ?
O2 Nd1 Nd1 120.9(3) . 3_566 ?
O4 Nd1 Nd1 77.8(3) . 3_566 ?
C1 Nd1 Nd1 146.1(4) . 3_566 ?
C6 Nd1 Nd1 95.2(5) . 3_566 ?
Nd2 Nd1 Nd1 64.31(3) . 3_566 ?
O9 Nd2 O6 79.2(5) . . ?
O9 Nd2 O10 104.4(5) . 3_666 ?
O6 Nd2 O10 150.2(6) . 3_666 ?
O9 Nd2 O12 74.7(5) . . ?
O6 Nd2 O12 133.7(6) . . ?
O10 Nd2 O12 74.4(6) 3_666 . ?
O9 Nd2 O4 110.5(5) . 3_566 ?
O6 Nd2 O4 82.8(5) . 3_566 ?
O10 Nd2 O4 121.6(5) 3_666 3_566 ?
O12 Nd2 O4 71.8(4) . 3_566 ?
O9 Nd2 O11 165.8(4) . 3_566 ?
O6 Nd2 O11 113.8(4) . 3_566 ?
O10 Nd2 O11 67.4(5) 3_666 3_566 ?
O12 Nd2 O11 91.7(4) . 3_566 ?
O4 Nd2 O11 67.5(4) 3_566 3_566 ?
O9 Nd2 O8 74.4(5) . . ?
O6 Nd2 O8 80.5(5) . . ?
O10 Nd2 O8 72.3(5) 3_666 . ?
O12 Nd2 O8 126.3(5) . . ?
O4 Nd2 O8 161.4(4) 3_566 . ?
O11 Nd2 O8 112.2(4) 3_566 . ?
O9 Nd2 O7 122.7(4) . . ?
O6 Nd2 O7 81.3(5) . . ?
O10 Nd2 O7 71.9(5) 3_666 . ?
O12 Nd2 O7 145.0(5) . . ?
O4 Nd2 O7 119.7(4) 3_566 . ?
O11 Nd2 O7 67.0(4) 3_566 . ?
O8 Nd2 O7 49.4(4) . . ?
O9 Nd2 C16 99.1(5) . . ?
O6 Nd2 C16 82.6(6) . . ?
O10 Nd2 C16 67.6(6) 3_666 . ?
O12 Nd2 C16 138.6(5) . . ?
O4 Nd2 C16 143.7(5) 3_566 . ?
O11 Nd2 C16 88.6(5) 3_566 . ?
O8 Nd2 C16 24.8(5) . . ?
O7 Nd2 C16 24.9(5) . . ?
O9 Nd2 Nd1 155.0(3) . . ?
O6 Nd2 Nd1 80.2(4) . . ?
O10 Nd2 Nd1 86.8(4) 3_666 . ?
O12 Nd2 Nd1 130.3(3) . . ?
O4 Nd2 Nd1 80.7(3) 3_566 . ?
O11 Nd2 Nd1 39.0(2) 3_566 . ?
O8 Nd2 Nd1 88.3(3) . . ?
O7 Nd2 Nd1 39.3(3) . . ?
C16 Nd2 Nd1 64.1(4) . . ?
O9 Nd2 Nd1 142.2(3) . 3_566 ?
O6 Nd2 Nd1 106.8(4) . 3_566 ?
O10 Nd2 Nd1 88.5(4) 3_666 3_566 ?
O12 Nd2 Nd1 75.0(3) . 3_566 ?
O4 Nd2 Nd1 37.3(3) 3_566 3_566 ?
O11 Nd2 Nd1 31.3(3) 3_566 3_566 ?
O8 Nd2 Nd1 143.1(3) . 3_566 ?
O7 Nd2 Nd1 95.1(3) . 3_566 ?
C16 Nd2 Nd1 118.7(4) . 3_566 ?
Nd1 Nd2 Nd1 58.68(3) . 3_566 ?
C1 O1 Nd1 94.4(13) . . ?
C1 O2 Nd1 91.9(12) . . ?
C6 O3 Nd1 99.0(15) . . ?
C6 O4 Nd2 161.7(16) . 3_566 ?
C6 O4 Nd1 90.7(14) . . ?
Nd2 O4 Nd1 107.7(5) 3_566 . ?
C11 O5 Nd1 145.4(15) . . ?
C11 O6 Nd2 111.1(13) . . ?
C16 O7 Nd1 168.9(12) . . ?
C16 O7 Nd2 92.6(11) . . ?
Nd1 O7 Nd2 98.0(4) . . ?
C16 O8 Nd2 95.4(10) . . ?
C21 O9 Nd2 169.5(15) . . ?
C21 O10 Nd2 139.3(13) . 3_666 ?
Nd1 O11 Nd1 107.8(4) . 3_566 ?
Nd1 O11 Nd2 115.5(5) . 3_566 ?
Nd1 O11 Nd2 101.3(4) 3_566 3_566 ?
Nd1 O11 H11A 110.6 . . ?
Nd1 O11 H11A 110.6 3_566 . ?
Nd2 O11 H11A 110.6 3_566 . ?
Nd2 O12 H1 118.1 . . ?
Nd2 O12 H2 122.2 . . ?
H1 O12 H2 100.8 . . ?
O1 C1 O2 121(2) . . ?
O1 C1 C2 117.1(19) . . ?
O2 C1 C2 121.3(19) . . ?
O1 C1 Nd1 60.2(11) . . ?
O2 C1 Nd1 61.8(11) . . ?
C2 C1 Nd1 176.3(16) . . ?
C4 C2 C5 112(2) . . ?
C4 C2 C3 105(2) . . ?
C5 C2 C3 111(3) . . ?
C4 C2 C1 110.9(19) . . ?
C5 C2 C1 108(2) . . ?
C3 C2 C1 109(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 119(2) . . ?
O3 C6 C7 116(3) . . ?
O4 C6 C7 124(3) . . ?
O3 C6 C7A 118(2) . . ?
O4 C6 C7A 115(2) . . ?
C7 C6 C7A 43(3) . . ?
O3 C6 Nd1 55.8(13) . . ?
O4 C6 Nd1 63.2(13) . . ?
C7 C6 Nd1 166(3) . . ?
C7A C6 Nd1 150(2) . . ?
C9 C7 C6 115(5) . . ?
C9 C7 C10 101(5) . . ?
C6 C7 C10 114(5) . . ?
C9 C7 C8 106(4) . . ?
C6 C7 C8 102(4) . . ?
C10 C7 C8 120(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10A C7A C6 116(3) . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
O5 C11 O6 121(2) . . ?
O5 C11 C12 123(2) . . ?
O6 C11 C12 115.6(19) . . ?
C14 C12 C13 111(2) . . ?
C14 C12 C11 114(2) . . ?
C13 C12 C11 109(2) . . ?
C14 C12 C15 108(3) . . ?
C13 C12 C15 109(2) . . ?
C11 C12 C15 105(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O8 121.4(16) . . ?
O7 C16 C17 120.0(17) . . ?
O8 C16 C17 118.4(16) . . ?
O7 C16 Nd2 62.6(9) . . ?
O8 C16 Nd2 59.8(9) . . ?
C17 C16 Nd2 174.1(13) . . ?
C19 C17 C18 114(2) . . ?
C19 C17 C20A 57(4) . . ?
C18 C17 C20A 138(4) . . ?
C19 C17 C18A 132(4) . . ?
C18 C17 C18A 42(3) . . ?
C20A C17 C18A 110(3) . . ?
C19 C17 C16 111.4(17) . . ?
C18 C17 C16 107.1(18) . . ?
C20A C17 C16 115(4) . . ?
C18A C17 C16 115(3) . . ?
C19 C17 C19A 53(4) . . ?
C18 C17 C19A 69(4) . . ?
C20A C17 C19A 109(3) . . ?
C18A C17 C19A 109(3) . . ?
C16 C17 C19A 99(5) . . ?
C19 C17 C20 109(2) . . ?
C18 C17 C20 109(2) . . ?
C20A C17 C20 53(4) . . ?
C18A C17 C20 67(3) . . ?
C16 C17 C20 106(2) . . ?
C19A C17 C20 154(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O9 C21 O10 121.2(16) . . ?
O9 C21 C22 122.2(16) . . ?
O10 C21 C22 116.1(16) . . ?
C24A C22 C25A 120(4) . . ?
C24A C22 C23A 104(3) . . ?
C25A C22 C23A 109(3) . . ?
C24A C22 C24 46(3) . . ?
C25A C22 C24 75(3) . . ?
C23A C22 C24 132(3) . . ?
C24A C22 C21 107(3) . . ?
C25A C22 C21 107(2) . . ?
C23A C22 C21 111(2) . . ?
C24 C22 C21 112.8(19) . . ?
C24A C22 C25 144(3) . . ?
C25A C22 C25 41(3) . . ?
C23A C22 C25 71(3) . . ?
C24 C22 C25 110(2) . . ?
C21 C22 C25 109(2) . . ?
C24A C22 C23 68(3) . . ?
C25A C22 C23 141(3) . . ?
C23A C22 C23 39(3) . . ?
C24 C22 C23 109(2) . . ?
C21 C22 C23 107(2) . . ?
C25 C22 C23 109(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22 C25A H25D 109.5 . . ?
C22 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C22 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         7.461
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.311


# start Validation Reply Form
_vrf_PLAT971_a                   
;
PROBLEM:  Check Calcd Resid. Dens.  1.78A   From C25             8.43 eA-3
RESPONSE: Residual density peaks originate from underestimated intensities
of high resolution reflections due to rapid radiation damage of sample. 
Structural reasons for residual peak, namely unresolved disordering or
solvating, were tested and led to no chemically sensible results. 
;

# end Validation Reply Form
####################################################################### 
# 
# 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_La4_in_P-1
_audit_block_doi                 10.5517/ccdc.csd.cc25zsts
_database_code_depnum_ccdc_archive 'CCDC 2025596'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.1c00581 2021
loop_
_audit_author_name
_audit_author_address
'Dmitry Tsymbarenko'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-08-26 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"catena-[di(aqua)-(mu3-hydroxo)-(mu2-2,2-dimethylpropionato-O,O')-(2,2-dimethylpropionato-O,O')-tris (mu2-2,2-dimethylpropionato-O,O',O'')dilanthanum(iii)]"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H50 La2 O13'
_chemical_formula_sum            'C25 H50 La2 O13'
_chemical_formula_weight         836.47

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2628 2.4027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6470(9)
_cell_length_b                   12.2717(14)
_cell_length_c                   13.9407(13)
_cell_angle_alpha                115.034(10)
_cell_angle_beta                 105.726(8)
_cell_angle_gamma                91.447(8)
_cell_volume                     1715.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2257
_cell_measurement_theta_min      1.8080
_cell_measurement_theta_max      31.5900

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'

_exptl_special_details           
; 
 XDS (Kabsch, 2010), determined correction factors
as a function of position on detector surface
and frame number
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_source         'Elettra Synchrotron - XRD1 BL'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_monochromator  '2-bounce Si(111)'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21429
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_sigmaI/netI    0.1363
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7528
_reflns_number_gt                4644
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1003P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7528
_refine_ls_number_parameters     418
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1987
_refine_ls_wR_factor_gt          0.1648
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.45196(4) 0.38601(6) 0.83510(5) 0.02604(19) Uani 1 1 d . . .
La2 La 0.79392(4) 0.55335(6) 0.98144(5) 0.02551(19) Uani 1 1 d . . .
O1 O 0.3815(6) 0.3713(8) 0.6419(6) 0.035(2) Uani 1 1 d . . .
O2 O 0.2394(6) 0.4027(8) 0.7221(6) 0.0301(17) Uani 1 1 d . . .
O3 O 0.3371(8) 0.1701(9) 0.7266(7) 0.045(2) Uani 1 1 d . . .
O4 O 0.2845(6) 0.2797(7) 0.8765(6) 0.0291(17) Uani 1 1 d . . .
O5 O 0.5415(8) 0.5952(8) 0.8812(7) 0.043(2) Uani 1 1 d . A .
O6 O 0.7136(7) 0.6753(9) 0.8832(7) 0.043(2) Uani 1 1 d . A .
O7 O 0.6476(6) 0.3824(8) 0.7917(6) 0.0324(19) Uani 1 1 d . . .
O8 O 0.8330(6) 0.4218(8) 0.7933(6) 0.0334(19) Uani 1 1 d . . .
O9 O 0.9893(6) 0.6398(8) 0.9922(6) 0.0347(19) Uani 1 1 d . . .
O10 O 1.1874(6) 0.6614(8) 1.0294(7) 0.037(2) Uani 1 1 d . . .
O11 O 0.3783(6) 0.5311(7) 0.9818(6) 0.0279(16) Uani 1 1 d . . .
H11A H 0.3552 0.5999 0.9639 0.033 Uiso 1 1 calc R . .
O12 O 0.9255(6) 0.6045(9) 1.1758(6) 0.039(2) Uani 1 1 d D . .
H1 H 0.8850(7) 0.5899(9) 1.2145(7) 0.059 Uiso 1 1 d RD . .
H2 H 1.0006(8) 0.5995(9) 1.2043(7) 0.059 Uiso 1 1 d RD . .
C1 C 0.2704(9) 0.3717(11) 0.6339(9) 0.031(2) Uani 1 1 d . . .
C2 C 0.1789(8) 0.3395(12) 0.5219(9) 0.032(3) Uani 1 1 d . . .
C3 C 0.1987(12) 0.2181(14) 0.4379(10) 0.051(4) Uani 1 1 d . . .
H3A H 0.2824 0.2246 0.4371 0.076 Uiso 1 1 calc R . .
H3B H 0.1437 0.1978 0.3635 0.076 Uiso 1 1 calc R . .
H3C H 0.1827 0.1540 0.4591 0.076 Uiso 1 1 calc R . .
C4 C 0.2016(13) 0.4388(15) 0.4883(13) 0.055(4) Uani 1 1 d . . .
H4A H 0.2822 0.4402 0.4793 0.083 Uiso 1 1 calc R . .
H4B H 0.1969 0.5179 0.5463 0.083 Uiso 1 1 calc R . .
H4C H 0.1405 0.4223 0.4178 0.083 Uiso 1 1 calc R . .
C5 C 0.0493(9) 0.3310(13) 0.5276(10) 0.039(3) Uani 1 1 d . . .
H5A H 0.0391 0.2779 0.5619 0.058 Uiso 1 1 calc R . .
H5B H -0.0081 0.2972 0.4521 0.058 Uiso 1 1 calc R . .
H5C H 0.0341 0.4125 0.5722 0.058 Uiso 1 1 calc R . .
C6 C 0.2725(9) 0.1785(11) 0.7885(9) 0.030(2) Uani 1 1 d . . .
C7 C 0.1790(10) 0.0703(11) 0.7524(9) 0.030(2) Uani 1 1 d . . .
C8 C 0.0945(12) 0.0426(15) 0.6336(11) 0.048(3) Uani 1 1 d . . .
H8A H 0.1438 0.0390 0.5858 0.072 Uiso 1 1 calc R . .
H8B H 0.0452 0.1072 0.6392 0.072 Uiso 1 1 calc R . .
H8C H 0.0417 -0.0358 0.6015 0.072 Uiso 1 1 calc R . .
C9 C 0.1042(11) 0.0988(13) 0.8327(11) 0.041(3) Uani 1 1 d . . .
H9A H 0.1581 0.1239 0.9084 0.062 Uiso 1 1 calc R . .
H9B H 0.0471 0.0259 0.8103 0.062 Uiso 1 1 calc R . .
H9C H 0.0594 0.1647 0.8307 0.062 Uiso 1 1 calc R . .
C10 C 0.2424(13) -0.0382(14) 0.7464(14) 0.052(4) Uani 1 1 d . . .
H10A H 0.2905 -0.0232 0.8216 0.078 Uiso 1 1 calc R . .
H10B H 0.2956 -0.0497 0.7002 0.078 Uiso 1 1 calc R . .
H10C H 0.1820 -0.1116 0.7134 0.078 Uiso 1 1 calc R . .
C11 C 0.5989(9) 0.6600(11) 0.8559(8) 0.031(2) Uani 1 1 d D . .
C12 C 0.5335(18) 0.7125(19) 0.7799(16) 0.049(6) Uani 0.65(2) 1 d PDU A 1
C13 C 0.595(2) 0.843(2) 0.824(3) 0.072(8) Uani 0.65(2) 1 d PDU A 1
H13A H 0.5804 0.8935 0.8951 0.108 Uiso 0.65(2) 1 calc PR A 1
H13B H 0.5610 0.8740 0.7705 0.108 Uiso 0.65(2) 1 calc PR A 1
H13C H 0.6816 0.8444 0.8366 0.108 Uiso 0.65(2) 1 calc PR A 1
C14 C 0.400(2) 0.710(4) 0.773(3) 0.057(8) Uani 0.65(2) 1 d PDU A 1
H14A H 0.3907 0.7137 0.8423 0.086 Uiso 0.65(2) 1 calc PR A 1
H14B H 0.3527 0.6346 0.7099 0.086 Uiso 0.65(2) 1 calc PR A 1
H14C H 0.3718 0.7802 0.7634 0.086 Uiso 0.65(2) 1 calc PR A 1
C15 C 0.5481(17) 0.635(2) 0.6650(15) 0.048(6) Uani 0.65(2) 1 d PD A 1
H15A H 0.6327 0.6501 0.6688 0.072 Uiso 0.65(2) 1 calc PR A 1
H15B H 0.4966 0.6577 0.6100 0.072 Uiso 0.65(2) 1 calc PR A 1
H15C H 0.5244 0.5488 0.6429 0.072 Uiso 0.65(2) 1 calc PR A 1
C12A C 0.540(3) 0.744(3) 0.812(3) 0.048(7) Uani 0.35(2) 1 d PDU A 2
C13A C 0.613(4) 0.785(5) 0.756(4) 0.066(10) Uani 0.35(2) 1 d PDU A 2
H13D H 0.5988 0.7212 0.6796 0.100 Uiso 0.35(2) 1 calc PR A 2
H13E H 0.6988 0.8003 0.7977 0.100 Uiso 0.35(2) 1 calc PR A 2
H13F H 0.5885 0.8598 0.7535 0.100 Uiso 0.35(2) 1 calc PR A 2
C14A C 0.410(3) 0.694(6) 0.740(4) 0.063(13) Uani 0.35(2) 1 d PDU A 2
H14D H 0.4069 0.6399 0.6635 0.094 Uiso 0.35(2) 1 calc PR A 2
H14E H 0.3663 0.7612 0.7411 0.094 Uiso 0.35(2) 1 calc PR A 2
H14F H 0.3722 0.6476 0.7694 0.094 Uiso 0.35(2) 1 calc PR A 2
C15A C 0.534(4) 0.871(3) 0.923(3) 0.060(13) Uani 0.35(2) 1 d PD A 2
H15D H 0.6138 0.9219 0.9609 0.090 Uiso 0.35(2) 1 calc PR A 2
H15E H 0.5102 0.8477 0.9754 0.090 Uiso 0.35(2) 1 calc PR A 2
H15F H 0.4748 0.9163 0.8988 0.090 Uiso 0.35(2) 1 calc PR A 2
C16 C 0.7326(9) 0.3530(12) 0.7455(9) 0.031(2) Uani 1 1 d . . .
C17 C 0.7058(10) 0.2414(13) 0.6328(10) 0.042(3) Uani 1 1 d . . .
C18 C 0.5798(12) 0.1822(16) 0.5837(15) 0.074(6) Uani 1 1 d . . .
H18A H 0.5747 0.0969 0.5311 0.112 Uiso 1 1 calc R . .
H18B H 0.5326 0.2243 0.5443 0.112 Uiso 1 1 calc R . .
H18C H 0.5474 0.1857 0.6427 0.112 Uiso 1 1 calc R . .
C19 C 0.7899(17) 0.1560(19) 0.6518(19) 0.094(7) Uani 1 1 d . . .
H19A H 0.7710 0.0790 0.5837 0.142 Uiso 1 1 calc R . .
H19B H 0.7798 0.1405 0.7127 0.142 Uiso 1 1 calc R . .
H19C H 0.8736 0.1932 0.6715 0.142 Uiso 1 1 calc R . .
C20 C 0.745(2) 0.282(2) 0.5593(15) 0.103(9) Uani 1 1 d . . .
H20A H 0.7441 0.2109 0.4909 0.154 Uiso 1 1 calc R . .
H20B H 0.8273 0.3282 0.5978 0.154 Uiso 1 1 calc R . .
H20C H 0.6901 0.3342 0.5405 0.154 Uiso 1 1 calc R . .
C21 C 1.0865(9) 0.6820(12) 0.9864(9) 0.033(3) Uani 1 1 d . . .
C22 C 1.0839(9) 0.7615(12) 0.9265(10) 0.036(3) Uani 1 1 d . . .
C23 C 1.1773(18) 0.8688(19) 0.991(2) 0.099(8) Uani 1 1 d . . .
H23A H 1.1641 0.9181 1.0627 0.149 Uiso 1 1 calc R . .
H23B H 1.1739 0.9171 0.9501 0.149 Uiso 1 1 calc R . .
H23C H 1.2568 0.8433 1.0046 0.149 Uiso 1 1 calc R . .
C24 C 1.105(3) 0.680(2) 0.814(2) 0.116(10) Uani 1 1 d . . .
H24A H 1.1139 0.7291 0.7761 0.174 Uiso 1 1 calc R . .
H24B H 1.0356 0.6144 0.7675 0.174 Uiso 1 1 calc R . .
H24C H 1.1783 0.6444 0.8285 0.174 Uiso 1 1 calc R . .
C25 C 0.9645(13) 0.801(2) 0.8961(16) 0.071(6) Uani 1 1 d . . .
H25A H 0.9427 0.8474 0.9637 0.107 Uiso 1 1 calc R . .
H25B H 0.9026 0.7289 0.8459 0.107 Uiso 1 1 calc R . .
H25C H 0.9698 0.8520 0.8588 0.107 Uiso 1 1 calc R . .
O13 O 0.5715(7) 0.2166(9) 0.8727(8) 0.046(2) Uani 1 1 d D . .
H3 H 0.5461(7) 0.1538(11) 0.8106(9) 0.069 Uiso 1 1 d RD . .
H4 H 0.6522(9) 0.2260(9) 0.8890(8) 0.069 Uiso 1 1 d RD . .


_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
La1 O11 2.456(7) . ?
La1 O5 2.489(9) . ?
La1 O7 2.508(6) . ?
La1 O1 2.519(8) . ?
La1 O11 2.535(7) 2_667 ?
La1 O3 2.536(9) . ?
La1 O2 2.615(7) . ?
La1 O4 2.639(6) . ?
La1 O13 2.685(10) . ?
La1 C1 2.953(12) . ?
La1 C6 2.978(11) . ?
La1 La2 3.9848(9) . ?
La2 O9 2.426(7) . ?
La2 O6 2.469(9) . ?
La2 O11 2.502(7) 2_667 ?
La2 O12 2.519(8) . ?
La2 O4 2.568(7) 2_667 ?
La2 O10 2.594(9) 2_767 ?
La2 O8 2.607(7) . ?
La2 O7 2.643(8) . ?
La2 C16 3.028(11) . ?
La2 La1 4.2147(8) 2_667 ?
O1 C1 1.269(12) . ?
O2 C1 1.281(12) . ?
O3 C6 1.266(12) . ?
O4 C6 1.295(14) . ?
O4 La2 2.568(7) 2_667 ?
O5 C11 1.242(13) . ?
O6 C11 1.272(12) . ?
O7 C16 1.301(12) . ?
O8 C16 1.256(13) . ?
O9 C21 1.269(11) . ?
O10 C21 1.252(14) . ?
O10 La2 2.594(9) 2_767 ?
O11 La2 2.502(7) 2_667 ?
O11 La1 2.535(7) 2_667 ?
O11 H11A 1.0000 . ?
O12 H1 0.8725 . ?
O12 H2 0.8726 . ?
C1 C2 1.511(15) . ?
C2 C4 1.519(18) . ?
C2 C3 1.527(19) . ?
C2 C5 1.536(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.505(15) . ?
C7 C10 1.521(18) . ?
C7 C9 1.533(14) . ?
C7 C8 1.565(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12A 1.499(19) . ?
C11 C12 1.511(17) . ?
C12 C13 1.518(18) . ?
C12 C14 1.529(17) . ?
C12 C15 1.537(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12A C13A 1.502(19) . ?
C12A C14A 1.508(19) . ?
C12A C15A 1.696(18) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.527(16) . ?
C17 C18 1.460(17) . ?
C17 C20 1.48(2) . ?
C17 C19 1.51(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.526(16) . ?
C22 C23 1.46(2) . ?
C22 C25 1.495(18) . ?
C22 C24 1.55(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O13 H3 0.8455 . ?
O13 H4 0.8969 . ?

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
O11 La1 O5 72.2(3) . . ?
O11 La1 O7 134.1(3) . . ?
O5 La1 O7 69.7(3) . . ?
O11 La1 O1 119.8(3) . . ?
O5 La1 O1 81.9(3) . . ?
O7 La1 O1 79.0(2) . . ?
O11 La1 O11 71.6(2) . 2_667 ?
O5 La1 O11 71.1(3) . 2_667 ?
O7 La1 O11 72.5(2) . 2_667 ?
O1 La1 O11 145.9(2) . 2_667 ?
O11 La1 O3 117.1(2) . . ?
O5 La1 O3 161.6(3) . . ?
O7 La1 O3 107.0(3) . . ?
O1 La1 O3 79.7(3) . . ?
O11 La1 O3 126.1(3) 2_667 . ?
O11 La1 O2 77.4(2) . . ?
O5 La1 O2 93.4(3) . . ?
O7 La1 O2 129.0(2) . . ?
O1 La1 O2 50.5(2) . . ?
O11 La1 O2 148.3(2) 2_667 . ?
O3 La1 O2 74.5(3) . . ?
O11 La1 O4 67.3(2) . . ?
O5 La1 O4 138.9(3) . . ?
O7 La1 O4 148.9(3) . . ?
O1 La1 O4 112.0(2) . . ?
O11 La1 O4 102.0(2) 2_667 . ?
O3 La1 O4 50.7(2) . . ?
O2 La1 O4 71.3(2) . . ?
O11 La1 O13 118.8(3) . . ?
O5 La1 O13 126.5(3) . . ?
O7 La1 O13 68.6(3) . . ?
O1 La1 O13 120.3(3) . . ?
O11 La1 O13 65.5(3) 2_667 . ?
O3 La1 O13 64.9(3) . . ?
O2 La1 O13 139.3(3) . . ?
O4 La1 O13 81.1(2) . . ?
O11 La1 C1 100.8(3) . . ?
O5 La1 C1 90.5(3) . . ?
O7 La1 C1 104.2(2) . . ?
O1 La1 C1 25.2(2) . . ?
O11 La1 C1 161.4(3) 2_667 . ?
O3 La1 C1 72.5(3) . . ?
O2 La1 C1 25.7(2) . . ?
O4 La1 C1 90.0(2) . . ?
O13 La1 C1 131.2(3) . . ?
O11 La1 C6 92.6(3) . . ?
O5 La1 C6 160.4(3) . . ?
O7 La1 C6 129.2(3) . . ?
O1 La1 C6 95.8(3) . . ?
O11 La1 C6 116.6(3) 2_667 . ?
O3 La1 C6 24.9(3) . . ?
O2 La1 C6 70.8(3) . . ?
O4 La1 C6 25.8(3) . . ?
O13 La1 C6 71.4(3) . . ?
C1 La1 C6 80.1(3) . . ?
O11 La1 La2 94.52(16) . . ?
O5 La1 La2 50.0(2) . . ?
O7 La1 La2 40.56(18) . . ?
O1 La1 La2 108.69(15) . . ?
O11 La1 La2 37.43(15) 2_667 . ?
O3 La1 La2 138.3(2) . . ?
O2 La1 La2 142.68(18) . . ?
O4 La1 La2 139.19(17) . . ?
O13 La1 La2 76.56(17) . . ?
C1 La1 La2 130.18(19) . . ?
C6 La1 La2 146.5(2) . . ?
O9 La2 O6 84.3(3) . . ?
O9 La2 O11 165.3(3) . 2_667 ?
O6 La2 O11 107.5(3) . 2_667 ?
O9 La2 O12 75.9(2) . . ?
O6 La2 O12 134.3(3) . . ?
O11 La2 O12 89.6(2) 2_667 . ?
O9 La2 O4 107.8(3) . 2_667 ?
O6 La2 O4 77.3(3) . 2_667 ?
O11 La2 O4 67.8(2) 2_667 2_667 ?
O12 La2 O4 70.5(3) . 2_667 ?
O9 La2 O10 107.2(3) . 2_767 ?
O6 La2 O10 147.5(3) . 2_767 ?
O11 La2 O10 67.5(2) 2_667 2_767 ?
O12 La2 O10 78.2(3) . 2_767 ?
O4 La2 O10 124.6(2) 2_667 2_767 ?
O9 La2 O8 72.6(2) . . ?
O6 La2 O8 81.8(3) . . ?
O11 La2 O8 116.8(2) 2_667 . ?
O12 La2 O8 128.2(2) . . ?
O4 La2 O8 158.9(3) 2_667 . ?
O10 La2 O8 73.4(3) 2_767 . ?
O9 La2 O7 121.1(2) . . ?
O6 La2 O7 79.0(3) . . ?
O11 La2 O7 70.8(2) 2_667 . ?
O12 La2 O7 146.2(3) . . ?
O4 La2 O7 122.3(2) 2_667 . ?
O10 La2 O7 69.0(3) 2_767 . ?
O8 La2 O7 49.40(19) . . ?
O9 La2 C16 96.9(3) . . ?
O6 La2 C16 82.2(3) . . ?
O11 La2 C16 93.4(3) 2_667 . ?
O12 La2 C16 140.2(3) . . ?
O4 La2 C16 145.9(3) 2_667 . ?
O10 La2 C16 66.5(3) 2_767 . ?
O8 La2 C16 24.3(2) . . ?
O7 La2 C16 25.4(2) . . ?
O9 La2 La1 156.39(18) . . ?
O6 La2 La1 80.31(19) . . ?
O11 La2 La1 38.00(16) 2_667 . ?
O12 La2 La1 127.48(16) . . ?
O4 La2 La1 86.24(15) 2_667 . ?
O10 La2 La1 77.98(15) 2_767 . ?
O8 La2 La1 87.46(15) . . ?
O7 La2 La1 38.10(13) . . ?
C16 La2 La1 63.45(19) . . ?
O9 La2 La1 141.18(19) . 2_667 ?
O6 La2 La1 96.54(18) . 2_667 ?
O11 La2 La1 31.46(17) 2_667 2_667 ?
O12 La2 La1 76.20(14) . 2_667 ?
O4 La2 La1 36.52(16) 2_667 2_667 ?
O10 La2 La1 92.78(15) 2_767 2_667 ?
O8 La2 La1 146.09(15) . 2_667 ?
O7 La2 La1 96.88(13) . 2_667 ?
C16 La2 La1 121.79(19) . 2_667 ?
La1 La2 La1 59.085(18) . 2_667 ?
C1 O1 La1 96.9(6) . . ?
C1 O2 La1 92.1(6) . . ?
C6 O3 La1 97.5(7) . . ?
C6 O4 La2 154.2(6) . 2_667 ?
C6 O4 La1 92.0(5) . . ?
La2 O4 La1 108.1(3) 2_667 . ?
C11 O5 La1 147.2(8) . . ?
C11 O6 La2 110.1(7) . . ?
C16 O7 La1 164.2(8) . . ?
C16 O7 La2 94.1(6) . . ?
La1 O7 La2 101.3(2) . . ?
C16 O8 La2 97.0(6) . . ?
C21 O9 La2 173.6(7) . . ?
C21 O10 La2 119.0(7) . 2_767 ?
La1 O11 La2 116.4(3) . 2_667 ?
La1 O11 La1 108.4(2) . 2_667 ?
La2 O11 La1 104.6(3) 2_667 2_667 ?
La1 O11 H11A 109.1 . . ?
La2 O11 H11A 109.1 2_667 . ?
La1 O11 H11A 109.1 2_667 . ?
La2 O12 H1 112.0 . . ?
La2 O12 H2 134.0 . . ?
H1 O12 H2 106.5 . . ?
O1 C1 O2 118.7(10) . . ?
O1 C1 C2 119.5(9) . . ?
O2 C1 C2 121.8(9) . . ?
O1 C1 La1 57.8(6) . . ?
O2 C1 La1 62.2(6) . . ?
C2 C1 La1 169.4(9) . . ?
C1 C2 C4 107.9(10) . . ?
C1 C2 C3 108.0(10) . . ?
C4 C2 C3 109.7(10) . . ?
C1 C2 C5 111.1(8) . . ?
C4 C2 C5 109.4(11) . . ?
C3 C2 C5 110.7(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 119.9(10) . . ?
O3 C6 C7 117.6(11) . . ?
O4 C6 C7 122.4(9) . . ?
O3 C6 La1 57.6(6) . . ?
O4 C6 La1 62.3(5) . . ?
C7 C6 La1 174.1(8) . . ?
C6 C7 C10 108.9(10) . . ?
C6 C7 C9 110.7(10) . . ?
C10 C7 C9 111.1(10) . . ?
C6 C7 C8 107.0(9) . . ?
C10 C7 C8 109.6(11) . . ?
C9 C7 C8 109.5(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 121.9(11) . . ?
O5 C11 C12A 121.7(16) . . ?
O6 C11 C12A 115.4(16) . . ?
O5 C11 C12 120.6(12) . . ?
O6 C11 C12 117.2(12) . . ?
C12A C11 C12 16.4(17) . . ?
C11 C12 C13 108.5(17) . . ?
C11 C12 C14 111.1(19) . . ?
C13 C12 C14 110(2) . . ?
C11 C12 C15 106.7(14) . . ?
C13 C12 C15 109(2) . . ?
C14 C12 C15 111.3(19) . . ?
C11 C12A C13A 113(2) . . ?
C11 C12A C14A 113(3) . . ?
C13A C12A C14A 113(3) . . ?
C11 C12A C15A 106(2) . . ?
C13A C12A C15A 106(4) . . ?
C14A C12A C15A 105(2) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
O8 C16 O7 118.2(10) . . ?
O8 C16 C17 122.1(9) . . ?
O7 C16 C17 119.6(9) . . ?
O8 C16 La2 58.7(6) . . ?
O7 C16 La2 60.5(6) . . ?
C17 C16 La2 173.0(9) . . ?
C18 C17 C20 111.8(15) . . ?
C18 C17 C19 111.7(15) . . ?
C20 C17 C19 106.1(16) . . ?
C18 C17 C16 114.0(10) . . ?
C20 C17 C16 106.7(12) . . ?
C19 C17 C16 106.0(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 O9 122.1(11) . . ?
O10 C21 C22 117.3(8) . . ?
O9 C21 C22 120.5(10) . . ?
C23 C22 C25 109.0(15) . . ?
C23 C22 C21 111.6(11) . . ?
C25 C22 C21 114.0(9) . . ?
C23 C22 C24 110.5(16) . . ?
C25 C22 C24 105.5(15) . . ?
C21 C22 C24 105.9(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
La1 O13 H3 103.4 . . ?
La1 O13 H4 119.6 . . ?
H3 O13 H4 104.5 . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         2.513
_refine_diff_density_min         -3.315
_refine_diff_density_rms         0.241
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitryl'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_Nd4_P-1
_audit_block_doi                 10.5517/ccdc.csd.cc24m4lj
_database_code_depnum_ccdc_archive 'CCDC 1984607'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.1c00581 2021
loop_
_audit_author_name
_audit_author_address
'Dmitry Tsymbarenko'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
catena-[(aqua)-(mu3-hydroxo)-(mu2-2,2-dimethylpropionato-O,O')-
(2,2-dimethylpropionato-O,O')-tris (mu2-2,2-dimethylpropionato-
O,O',O'')dineodymium(iii)] 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H48 Nd2 O12'
_chemical_formula_sum            'C25 H48 Nd2 O12'
_chemical_formula_weight         829.11

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1609 2.9567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4251(7)
_cell_length_b                   12.4866(9)
_cell_length_c                   13.9799(9)
_cell_angle_alpha                115.100(7)
_cell_angle_beta                 105.524(5)
_cell_angle_gamma                94.469(5)
_cell_volume                     1697.75(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7920
_cell_measurement_theta_min      1.6940
_cell_measurement_theta_max      31.8540

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale purple'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    2.931
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'

_exptl_special_details           
; 
 XDS (Kabsch, 2010), determined correction factors
as a function of position on detector surface
and frame number
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_source         'Elettra Synchrotron - XRD1 BL'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_monochromator  '2-bounce Si(111)'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28690
_diffrn_reflns_av_R_equivalents  0.2188
_diffrn_reflns_av_sigmaI/netI    0.1900
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7604
_reflns_number_gt                4716
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1026P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7604
_refine_ls_number_parameters     407
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.2026
_refine_ls_wR_factor_gt          0.1810
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.44456(5) 0.41288(5) 0.83669(4) 0.02956(17) Uani 1 1 d . . .
Nd2 Nd 0.79226(5) 0.55930(5) 0.98241(4) 0.03010(17) Uani 1 1 d . . .
O1 O 0.3727(7) 0.3772(9) 0.6416(6) 0.049(2) Uani 1 1 d . . .
O2 O 0.2310(6) 0.4076(8) 0.7224(6) 0.0392(18) Uani 1 1 d . . .
O3 O 0.3807(9) 0.1949(9) 0.7605(8) 0.055(2) Uani 1 1 d . . .
O4 O 0.2902(7) 0.2915(7) 0.8817(6) 0.0354(16) Uani 1 1 d . . .
O5 O 0.5538(8) 0.6030(8) 0.8752(6) 0.048(2) Uani 1 1 d . . .
O6 O 0.7370(8) 0.6784(8) 0.8835(7) 0.050(2) Uani 1 1 d . . .
O7 O 0.6385(6) 0.3832(7) 0.7962(5) 0.0354(17) Uani 1 1 d . A .
O8 O 0.8271(7) 0.4211(7) 0.7995(6) 0.0378(17) Uani 1 1 d . A .
O9 O 0.9870(8) 0.6456(9) 0.9969(6) 0.054(2) Uani 1 1 d . . .
O10 O 1.1812(8) 0.6282(8) 1.0129(7) 0.046(2) Uani 1 1 d . . .
O11 O 0.3856(6) 0.5418(7) 0.9918(5) 0.0303(15) Uani 1 1 d . . .
H11A H 0.3698 0.6177 0.9880 0.036 Uiso 1 1 calc R . .
O12 O 0.9323(7) 0.6202(8) 1.1751(6) 0.0415(19) Uani 1 1 d D . .
H1 H 0.893(7) 0.602(12) 1.213(10) 0.062 Uiso 1 1 d D . .
H2 H 1.006(5) 0.606(13) 1.195(9) 0.062 Uiso 1 1 d D . .
C1 C 0.2590(9) 0.3773(11) 0.6356(8) 0.037(2) Uani 1 1 d . . .
C2 C 0.1638(11) 0.3402(11) 0.5219(9) 0.041(3) Uani 1 1 d . . .
C3 C 0.1815(13) 0.2285(15) 0.4346(10) 0.061(4) Uani 1 1 d . . .
H3A H 0.2655 0.2428 0.4313 0.091 Uiso 1 1 calc R . .
H3B H 0.1200 0.2073 0.3617 0.091 Uiso 1 1 calc R . .
H3C H 0.1705 0.1619 0.4532 0.091 Uiso 1 1 calc R . .
C4 C 0.1881(16) 0.4537(14) 0.5002(11) 0.070(5) Uani 1 1 d . . .
H4A H 0.2775 0.4793 0.5164 0.105 Uiso 1 1 calc R . .
H4B H 0.1586 0.5205 0.5491 0.105 Uiso 1 1 calc R . .
H4C H 0.1432 0.4312 0.4217 0.105 Uiso 1 1 calc R . .
C5 C 0.0337(10) 0.3263(13) 0.5283(10) 0.052(3) Uani 1 1 d . . .
H5A H 0.0229 0.4047 0.5798 0.078 Uiso 1 1 calc R . .
H5B H 0.0214 0.2672 0.5555 0.078 Uiso 1 1 calc R . .
H5C H -0.0274 0.2980 0.4537 0.078 Uiso 1 1 calc R . .
C6 C 0.2963(11) 0.1911(11) 0.8043(9) 0.041(3) Uani 1 1 d . . .
C7 C 0.2030(12) 0.0767(11) 0.7561(10) 0.045(3) Uani 1 1 d . . .
C8 C 0.1240(15) 0.0515(15) 0.6383(11) 0.064(4) Uani 1 1 d . . .
H8A H 0.1781 0.0467 0.5934 0.096 Uiso 1 1 calc R . .
H8B H 0.0803 0.1171 0.6434 0.096 Uiso 1 1 calc R . .
H8C H 0.0632 -0.0255 0.6027 0.096 Uiso 1 1 calc R . .
C9 C 0.1169(14) 0.0863(13) 0.8283(11) 0.058(4) Uani 1 1 d . . .
H9A H 0.1684 0.1139 0.9063 0.086 Uiso 1 1 calc R . .
H9B H 0.0632 0.0067 0.7994 0.086 Uiso 1 1 calc R . .
H9C H 0.0653 0.1445 0.8244 0.086 Uiso 1 1 calc R . .
C10 C 0.2701(14) -0.0265(12) 0.7469(13) 0.058(4) Uani 1 1 d . . .
H10A H 0.3195 -0.0350 0.6976 0.088 Uiso 1 1 calc R . .
H10B H 0.2087 -0.1023 0.7158 0.088 Uiso 1 1 calc R . .
H10C H 0.3252 -0.0085 0.8215 0.088 Uiso 1 1 calc R . .
C11 C 0.6212(11) 0.6666(11) 0.8522(9) 0.039(2) Uani 1 1 d . . .
C12 C 0.5646(10) 0.7151(12) 0.7714(10) 0.062(4) Uani 1 1 d D . .
C13 C 0.6502(17) 0.8311(15) 0.7999(16) 0.086(6) Uani 1 1 d D . .
H13A H 0.6553 0.8940 0.8738 0.129 Uiso 1 1 calc R . .
H13B H 0.6173 0.8579 0.7434 0.129 Uiso 1 1 calc R . .
H13C H 0.7335 0.8165 0.8008 0.129 Uiso 1 1 calc R . .
C14 C 0.4313(11) 0.7227(18) 0.7653(16) 0.076(5) Uani 1 1 d D . .
H14A H 0.4294 0.7761 0.8401 0.115 Uiso 1 1 calc R . .
H14B H 0.3816 0.6416 0.7380 0.115 Uiso 1 1 calc R . .
H14C H 0.3967 0.7555 0.7140 0.115 Uiso 1 1 calc R . .
C15 C 0.568(2) 0.6251(18) 0.6561(11) 0.089(6) Uani 1 1 d D . .
H15A H 0.5154 0.6411 0.5980 0.133 Uiso 1 1 calc R . .
H15B H 0.5380 0.5421 0.6412 0.133 Uiso 1 1 calc R . .
H15C H 0.6542 0.6348 0.6558 0.133 Uiso 1 1 calc R . .
C16 C 0.7227(10) 0.3525(9) 0.7532(7) 0.037(2) Uani 1 1 d D . .
C17 C 0.6905(17) 0.2435(12) 0.6380(10) 0.028(4) Uani 0.63(3) 1 d PDU A 1
C18 C 0.555(2) 0.176(3) 0.585(2) 0.066(8) Uani 0.63(3) 1 d PDU A 1
H18A H 0.5013 0.2311 0.5761 0.099 Uiso 0.63(3) 1 calc PR A 1
H18B H 0.5331 0.1458 0.6341 0.099 Uiso 0.63(3) 1 calc PR A 1
H18C H 0.5421 0.1076 0.5120 0.099 Uiso 0.63(3) 1 calc PR A 1
C19 C 0.782(3) 0.166(3) 0.655(3) 0.093(9) Uani 0.63(3) 1 d PDU A 1
H19A H 0.8656 0.2060 0.6680 0.139 Uiso 0.63(3) 1 calc PR A 1
H19B H 0.7572 0.0866 0.5887 0.139 Uiso 0.63(3) 1 calc PR A 1
H19C H 0.7813 0.1548 0.7206 0.139 Uiso 0.63(3) 1 calc PR A 1
C20 C 0.739(4) 0.279(3) 0.562(2) 0.104(14) Uani 0.63(3) 1 d PD A 1
H20A H 0.8234 0.3291 0.6033 0.156 Uiso 0.63(3) 1 calc PR A 1
H20B H 0.6844 0.3260 0.5367 0.156 Uiso 0.63(3) 1 calc PR A 1
H20C H 0.7390 0.2063 0.4969 0.156 Uiso 0.63(3) 1 calc PR A 1
C17A C 0.699(3) 0.2255(16) 0.6563(19) 0.028(4) Uani 0.37(3) 1 d PDU A 2
C20A C 0.778(4) 0.204(5) 0.581(4) 0.089(9) Uani 0.37(3) 1 d PDU A 2
H20D H 0.7820 0.2691 0.5594 0.133 Uiso 0.37(3) 1 calc PR A 2
H20E H 0.7414 0.1259 0.5137 0.133 Uiso 0.37(3) 1 calc PR A 2
H20F H 0.8626 0.2035 0.6214 0.133 Uiso 0.37(3) 1 calc PR A 2
C19A C 0.680(8) 0.129(4) 0.694(5) 0.14(4) Uani 0.37(3) 1 d PD A 2
H19D H 0.7343 0.0730 0.6721 0.206 Uiso 0.37(3) 1 calc PR A 2
H19E H 0.5929 0.0848 0.6578 0.206 Uiso 0.37(3) 1 calc PR A 2
H19F H 0.7005 0.1683 0.7753 0.206 Uiso 0.37(3) 1 calc PR A 2
C18A C 0.584(5) 0.214(6) 0.564(4) 0.078(14) Uani 0.37(3) 1 d PDU A 2
H18D H 0.6101 0.2404 0.5144 0.116 Uiso 0.37(3) 1 calc PR A 2
H18E H 0.5302 0.2640 0.5968 0.116 Uiso 0.37(3) 1 calc PR A 2
H18F H 0.5390 0.1287 0.5201 0.116 Uiso 0.37(3) 1 calc PR A 2
C21 C 1.0909(9) 0.6732(9) 0.9888(8) 0.031(2) Uani 1 1 d . . .
C22 C 1.1074(11) 0.7590(11) 0.9365(10) 0.042(3) Uani 1 1 d . . .
C23 C 1.2460(14) 0.8054(18) 0.9618(18) 0.084(6) Uani 1 1 d . . .
H23A H 1.2548 0.8528 0.9224 0.125 Uiso 1 1 calc R . .
H23B H 1.2856 0.7364 0.9365 0.125 Uiso 1 1 calc R . .
H23C H 1.2861 0.8568 1.0426 0.125 Uiso 1 1 calc R . .
C24 C 1.0462(19) 0.687(2) 0.8124(14) 0.098(7) Uani 1 1 d . . .
H24A H 0.9578 0.6553 0.7954 0.147 Uiso 1 1 calc R . .
H24B H 1.0862 0.6187 0.7836 0.147 Uiso 1 1 calc R . .
H24C H 1.0544 0.7384 0.7770 0.147 Uiso 1 1 calc R . .
C25 C 1.0515(18) 0.8648(16) 0.9838(17) 0.078(5) Uani 1 1 d . . .
H25A H 0.9605 0.8387 0.9537 0.117 Uiso 1 1 calc R . .
H25B H 1.0777 0.9264 0.9632 0.117 Uiso 1 1 calc R . .
H25C H 1.0794 0.8992 1.0655 0.117 Uiso 1 1 calc 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 O5 2.362(8) . ?
Nd1 O11 2.395(7) . ?
Nd1 O3 2.426(10) . ?
Nd1 O7 2.447(7) . ?
Nd1 O11 2.454(6) 2_667 ?
Nd1 O1 2.454(7) . ?
Nd1 O2 2.512(7) . ?
Nd1 O4 2.606(8) . ?
Nd1 C1 2.864(9) . ?
Nd1 C6 2.922(13) . ?
Nd1 Nd2 3.8274(8) . ?
Nd1 Nd1 3.9030(10) 2_667 ?
Nd2 O9 2.314(9) . ?
Nd2 O10 2.410(9) 2_767 ?
Nd2 O6 2.437(8) . ?
Nd2 O12 2.482(7) . ?
Nd2 O4 2.489(7) 2_667 ?
Nd2 O11 2.496(7) 2_667 ?
Nd2 O8 2.566(7) . ?
Nd2 O7 2.606(7) . ?
Nd2 O5 2.951(9) . ?
Nd2 C16 2.977(8) . ?
Nd2 Nd1 4.1110(8) 2_667 ?
O1 C1 1.279(13) . ?
O2 C1 1.247(12) . ?
O3 C6 1.281(15) . ?
O4 C6 1.284(14) . ?
O4 Nd2 2.489(7) 2_667 ?
O5 C11 1.257(14) . ?
O6 C11 1.253(14) . ?
O7 C16 1.266(12) . ?
O8 C16 1.238(13) . ?
O9 C21 1.257(13) . ?
O10 C21 1.249(12) . ?
O10 Nd2 2.410(9) 2_767 ?
O11 Nd1 2.454(6) 2_667 ?
O11 Nd2 2.496(7) 2_667 ?
O11 H11A 1.0000 . ?
O12 H1 0.873(10) . ?
O12 H2 0.872(10) . ?
C1 C2 1.514(13) . ?
C2 C3 1.485(19) . ?
C2 C5 1.513(17) . ?
C2 C4 1.590(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.481(17) . ?
C7 C10 1.527(18) . ?
C7 C8 1.531(16) . ?
C7 C9 1.565(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.520(16) . ?
C12 C13 1.515(9) . ?
C12 C14 1.515(9) . ?
C12 C15 1.540(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.525(9) . ?
C16 C17A 1.529(10) . ?
C17 C20 1.520(10) . ?
C17 C19 1.520(10) . ?
C17 C18 1.523(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17A C20A 1.520(10) . ?
C17A C18A 1.521(10) . ?
C17A C19A 1.521(10) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C21 C22 1.556(15) . ?
C22 C25 1.49(2) . ?
C22 C24 1.50(2) . ?
C22 C23 1.533(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
O5 Nd1 O11 80.5(3) . . ?
O5 Nd1 O3 160.1(3) . . ?
O11 Nd1 O3 118.7(3) . . ?
O5 Nd1 O7 72.5(3) . . ?
O11 Nd1 O7 136.8(2) . . ?
O3 Nd1 O7 88.6(3) . . ?
O5 Nd1 O11 79.9(3) . 2_667 ?
O11 Nd1 O11 72.8(3) . 2_667 ?
O3 Nd1 O11 99.9(3) . 2_667 ?
O7 Nd1 O11 69.8(2) . 2_667 ?
O5 Nd1 O1 84.8(3) . . ?
O11 Nd1 O1 129.5(3) . . ?
O3 Nd1 O1 86.1(3) . . ?
O7 Nd1 O1 81.4(2) . . ?
O11 Nd1 O1 150.3(3) 2_667 . ?
O5 Nd1 O2 100.6(3) . . ?
O11 Nd1 O2 83.8(2) . . ?
O3 Nd1 O2 87.6(3) . . ?
O7 Nd1 O2 133.4(2) . . ?
O11 Nd1 O2 156.2(2) 2_667 . ?
O1 Nd1 O2 52.1(3) . . ?
O5 Nd1 O4 148.2(3) . . ?
O11 Nd1 O4 67.8(2) . . ?
O3 Nd1 O4 51.4(3) . . ?
O7 Nd1 O4 133.6(3) . . ?
O11 Nd1 O4 92.4(2) 2_667 . ?
O1 Nd1 O4 113.4(3) . . ?
O2 Nd1 O4 74.5(2) . . ?
O5 Nd1 C1 95.1(3) . . ?
O11 Nd1 C1 107.7(3) . . ?
O3 Nd1 C1 84.4(4) . . ?
O7 Nd1 C1 107.7(3) . . ?
O11 Nd1 C1 174.8(3) 2_667 . ?
O1 Nd1 C1 26.4(3) . . ?
O2 Nd1 C1 25.8(3) . . ?
O4 Nd1 C1 92.5(3) . . ?
O5 Nd1 C6 174.2(3) . . ?
O11 Nd1 C6 93.9(3) . . ?
O3 Nd1 C6 25.6(3) . . ?
O7 Nd1 C6 112.8(3) . . ?
O11 Nd1 C6 99.6(3) 2_667 . ?
O1 Nd1 C6 98.0(3) . . ?
O2 Nd1 C6 77.5(3) . . ?
O4 Nd1 C6 26.1(3) . . ?
C1 Nd1 C6 85.5(3) . . ?
O5 Nd1 Nd2 50.4(2) . . ?
O11 Nd1 Nd2 94.56(16) . . ?
O3 Nd1 Nd2 118.2(2) . . ?
O7 Nd1 Nd2 42.34(16) . . ?
O11 Nd1 Nd2 39.76(16) 2_667 . ?
O1 Nd1 Nd2 112.1(2) . . ?
O2 Nd1 Nd2 150.59(19) . . ?
O4 Nd1 Nd2 131.90(15) . . ?
C1 Nd1 Nd2 135.5(2) . . ?
C6 Nd1 Nd2 131.9(2) . . ?
O5 Nd1 Nd1 77.77(18) . 2_667 ?
O11 Nd1 Nd1 36.91(15) . 2_667 ?
O3 Nd1 Nd1 113.7(2) . 2_667 ?
O7 Nd1 Nd1 103.32(15) . 2_667 ?
O11 Nd1 Nd1 35.88(17) 2_667 2_667 ?
O1 Nd1 Nd1 159.5(2) . 2_667 ?
O2 Nd1 Nd1 120.56(18) . 2_667 ?
O4 Nd1 Nd1 78.16(15) . 2_667 ?
C1 Nd1 Nd1 144.4(2) . 2_667 ?
C6 Nd1 Nd1 98.4(2) . 2_667 ?
Nd2 Nd1 Nd1 64.245(16) . 2_667 ?
O9 Nd2 O10 103.9(3) . 2_767 ?
O9 Nd2 O6 79.0(3) . . ?
O10 Nd2 O6 152.4(3) 2_767 . ?
O9 Nd2 O12 73.1(3) . . ?
O10 Nd2 O12 74.9(3) 2_767 . ?
O6 Nd2 O12 130.8(3) . . ?
O9 Nd2 O4 110.9(3) . 2_667 ?
O10 Nd2 O4 120.5(3) 2_767 2_667 ?
O6 Nd2 O4 82.4(3) . 2_667 ?
O12 Nd2 O4 71.4(2) . 2_667 ?
O9 Nd2 O11 165.1(3) . 2_667 ?
O10 Nd2 O11 66.3(3) 2_767 2_667 ?
O6 Nd2 O11 115.1(3) . 2_667 ?
O12 Nd2 O11 93.0(2) . 2_667 ?
O4 Nd2 O11 68.2(2) 2_667 2_667 ?
O9 Nd2 O8 74.4(3) . . ?
O10 Nd2 O8 72.9(3) 2_767 . ?
O6 Nd2 O8 81.7(3) . . ?
O12 Nd2 O8 126.3(3) . . ?
O4 Nd2 O8 161.8(2) 2_667 . ?
O11 Nd2 O8 111.3(2) 2_667 . ?
O9 Nd2 O7 122.6(2) . . ?
O10 Nd2 O7 72.5(3) 2_767 . ?
O6 Nd2 O7 82.8(3) . . ?
O12 Nd2 O7 146.4(3) . . ?
O4 Nd2 O7 119.8(2) 2_667 . ?
O11 Nd2 O7 66.6(2) 2_667 . ?
O8 Nd2 O7 49.2(2) . . ?
O9 Nd2 O5 125.5(3) . . ?
O10 Nd2 O5 124.7(3) 2_767 . ?
O6 Nd2 O5 46.5(3) . . ?
O12 Nd2 O5 137.8(2) . . ?
O4 Nd2 O5 66.6(2) 2_667 . ?
O11 Nd2 O5 68.6(2) 2_667 . ?
O8 Nd2 O5 95.9(2) . . ?
O7 Nd2 O5 61.2(2) . . ?
O9 Nd2 C16 98.8(3) . . ?
O10 Nd2 C16 68.1(3) 2_767 . ?
O6 Nd2 C16 84.2(3) . . ?
O12 Nd2 C16 138.9(3) . . ?
O4 Nd2 C16 144.2(3) 2_667 . ?
O11 Nd2 C16 88.1(3) 2_667 . ?
O8 Nd2 C16 24.4(3) . . ?
O7 Nd2 C16 25.1(3) . . ?
O5 Nd2 C16 80.2(3) . . ?
O9 Nd2 Nd1 155.43(19) . . ?
O10 Nd2 Nd1 86.8(2) 2_767 . ?
O6 Nd2 Nd1 81.5(2) . . ?
O12 Nd2 Nd1 131.46(19) . . ?
O4 Nd2 Nd1 80.96(18) 2_667 . ?
O11 Nd2 Nd1 38.96(14) 2_667 . ?
O8 Nd2 Nd1 88.08(16) . . ?
O7 Nd2 Nd1 39.24(15) . . ?
O5 Nd2 Nd1 38.09(16) . . ?
C16 Nd2 Nd1 64.3(2) . . ?
O9 Nd2 Nd1 142.17(19) . 2_667 ?
O10 Nd2 Nd1 87.8(2) 2_767 2_667 ?
O6 Nd2 Nd1 106.9(2) . 2_667 ?
O12 Nd2 Nd1 75.72(18) . 2_667 ?
O4 Nd2 Nd1 37.18(18) 2_667 2_667 ?
O11 Nd2 Nd1 32.05(16) 2_667 2_667 ?
O8 Nd2 Nd1 142.88(18) . 2_667 ?
O7 Nd2 Nd1 95.17(15) . 2_667 ?
O5 Nd2 Nd1 68.98(15) . 2_667 ?
C16 Nd2 Nd1 118.9(2) . 2_667 ?
Nd1 Nd2 Nd1 58.769(15) . 2_667 ?
C1 O1 Nd1 94.9(6) . . ?
C1 O2 Nd1 93.0(6) . . ?
C6 O3 Nd1 99.3(7) . . ?
C6 O4 Nd2 159.9(8) . 2_667 ?
C6 O4 Nd1 90.8(7) . . ?
Nd2 O4 Nd1 107.6(3) 2_667 . ?
C11 O5 Nd1 150.9(8) . . ?
C11 O5 Nd2 83.9(7) . . ?
Nd1 O5 Nd2 91.5(3) . . ?
C11 O6 Nd2 109.0(7) . . ?
C16 O7 Nd1 167.2(6) . . ?
C16 O7 Nd2 94.1(5) . . ?
Nd1 O7 Nd2 98.4(2) . . ?
C16 O8 Nd2 96.8(6) . . ?
C21 O9 Nd2 168.9(8) . . ?
C21 O10 Nd2 135.8(8) . 2_767 ?
Nd1 O11 Nd1 107.2(3) . 2_667 ?
Nd1 O11 Nd2 114.4(3) . 2_667 ?
Nd1 O11 Nd2 101.3(2) 2_667 2_667 ?
Nd1 O11 H11A 111.2 . . ?
Nd1 O11 H11A 111.2 2_667 . ?
Nd2 O11 H11A 111.2 2_667 . ?
Nd2 O12 H1 111(8) . . ?
Nd2 O12 H2 127(7) . . ?
H1 O12 H2 106(4) . . ?
O2 C1 O1 119.2(8) . . ?
O2 C1 C2 122.8(10) . . ?
O1 C1 C2 118.0(9) . . ?
O2 C1 Nd1 61.2(5) . . ?
O1 C1 Nd1 58.6(5) . . ?
C2 C1 Nd1 171.8(8) . . ?
C3 C2 C5 112.3(11) . . ?
C3 C2 C1 111.0(10) . . ?
C5 C2 C1 110.0(10) . . ?
C3 C2 C4 111.9(12) . . ?
C5 C2 C4 107.4(11) . . ?
C1 C2 C4 103.9(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 117.2(11) . . ?
O3 C6 C7 119.3(11) . . ?
O4 C6 C7 123.1(11) . . ?
O3 C6 Nd1 55.0(6) . . ?
O4 C6 Nd1 63.1(6) . . ?
C7 C6 Nd1 163.4(8) . . ?
C6 C7 C10 109.2(11) . . ?
C6 C7 C8 107.3(10) . . ?
C10 C7 C8 108.9(12) . . ?
C6 C7 C9 111.6(11) . . ?
C10 C7 C9 110.2(11) . . ?
C8 C7 C9 109.5(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 O5 120.5(10) . . ?
O6 C11 C12 117.6(10) . . ?
O5 C11 C12 121.2(10) . . ?
C13 C12 C14 115.8(14) . . ?
C13 C12 C11 109.8(10) . . ?
C14 C12 C11 110.5(10) . . ?
C13 C12 C15 103.6(15) . . ?
C14 C12 C15 110.1(13) . . ?
C11 C12 C15 106.5(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 O7 118.6(8) . . ?
O8 C16 C17 120.5(11) . . ?
O7 C16 C17 120.3(11) . . ?
O8 C16 C17A 121.4(16) . . ?
O7 C16 C17A 119.5(16) . . ?
C17 C16 C17A 15.3(13) . . ?
O8 C16 Nd2 58.8(5) . . ?
O7 C16 Nd2 60.8(5) . . ?
C17 C16 Nd2 177.5(9) . . ?
C17A C16 Nd2 162.4(13) . . ?
C16 C17 C20 110.1(15) . . ?
C16 C17 C19 104.5(15) . . ?
C20 C17 C19 98(2) . . ?
C16 C17 C18 114.8(15) . . ?
C20 C17 C18 114(2) . . ?
C19 C17 C18 114(2) . . ?
C20A C17A C18A 92(4) . . ?
C20A C17A C19A 116(4) . . ?
C18A C17A C19A 112(4) . . ?
C20A C17A C16 118(3) . . ?
C18A C17A C16 106(3) . . ?
C19A C17A C16 111(3) . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
O10 C21 O9 123.4(11) . . ?
O10 C21 C22 116.7(10) . . ?
O9 C21 C22 119.7(9) . . ?
C25 C22 C24 111.5(14) . . ?
C25 C22 C23 108.6(14) . . ?
C24 C22 C23 108.8(13) . . ?
C25 C22 C21 110.1(11) . . ?
C24 C22 C21 107.5(12) . . ?
C23 C22 C21 110.4(10) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         4.248
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.253

# start Validation Reply Form
_vrf_PLAT971_a                   
;
PROBLEM: Check Calcd Resid. Dens.  2.06A   From O2              4.19 eA-3
RESPONSE: Residual density peak originates from underestimated intensities
of high resolution reflections due to rapid radiation damage of sample. 
Structural reasons for residual peak, namely unresolved disordering or
solvating, were tested and led to no chemically sensible results. 
;
_vrf_PLAT975_a                   
;
PROBLEM: Check Calcd Resid. Dens.  1.09A   From O9              4.08 eA-3
RESPONSE: Residual density peaks originate from underestimated intensities
of high resolution reflections due to rapid radiation damage of sample. 
Structural reasons for residual peak, namely unresolved disordering or
solvating, were tested and led to no chemically sensible results. 
;

# end Validation Reply Form
####################################################################### 
# 
# 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_La3
_audit_block_doi                 10.5517/ccdc.csd.cc25zswv
_database_code_depnum_ccdc_archive 'CCDC 2025598'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.1c00581 2021
loop_
_audit_author_name
_audit_author_address
'Dmitry Tsymbarenko'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-08-26 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"[hexa(aqua)-(nitrato)-bis(mu2-2,2-dimethylpropionato-O,O')-tetrakis(mu2-2,2-dimethylpropionato-O,O';O')-bis (mu2-2,2-dimethylpropionato-O,O')trilanthanum(iii)] water disolvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H84 La3 N O25, 2(H2 O)'
_chemical_formula_sum            'C40 H88 La3 N O27'
_chemical_formula_weight         1431.84

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 -0.2628 2.4027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn
_symmetry_space_group_name_Hall  '-P 2n 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.6835(10)
_cell_length_b                   10.9344(6)
_cell_length_c                   25.8914(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5855.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13835
_cell_measurement_theta_min      1.8490
_cell_measurement_theta_max      32.0580

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2888
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6096
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'

_exptl_special_details           
; 
 XDS (Kabsch, 2010), determined correction factors
as a function of position on detector surface
and frame number
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_source         'Elettra Synchrotron - XRD1 BL'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_monochromator  '2-bounce Si(111)'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36855
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         28.00
_reflns_number_total             7228
_reflns_number_gt                6319
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0748P)²+16.9874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7228
_refine_ls_number_parameters     369
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.674117(11) 0.17673(2) 0.175841(8) 0.02366(9) Uani 1 1 d . . .
La2 La 0.5000 0.06276(3) 0.2500 0.02470(10) Uani 1 2 d S . .
O1 O 0.7015(2) 0.3467(3) 0.11026(12) 0.0372(8) Uani 1 1 d . . .
O2 O 0.6624(2) 0.1786(4) 0.07749(14) 0.0449(9) Uani 1 1 d . . .
O3 O 0.72441(18) 0.0546(4) 0.25037(12) 0.0395(8) Uani 1 1 d . . .
O4 O 0.62053(15) 0.0695(3) 0.26304(12) 0.0273(6) Uani 1 1 d . . .
O5 O 0.62758(17) -0.0234(3) 0.15251(12) 0.0344(7) Uani 1 1 d . . .
O6 O 0.52107(19) -0.0189(3) 0.16352(13) 0.0376(7) Uani 1 1 d . . .
O7 O 0.55979(16) 0.2333(3) 0.17563(12) 0.0346(7) Uani 1 1 d . . .
O8 O 0.45960(16) 0.2509(3) 0.20124(12) 0.0342(7) Uani 1 1 d . . .
O9 O 0.77599(17) 0.0734(3) 0.14439(13) 0.0336(7) Uani 1 1 d D . .
H1 H 0.78373(18) 0.0093(6) 0.12685(19) 0.050 Uiso 1 1 d RD . .
H2 H 0.8063(3) 0.0757(3) 0.1664(2) 0.050 Uiso 1 1 d RD . .
O10 O 0.77758(17) 0.3037(3) 0.20353(13) 0.0351(7) Uani 1 1 d D . .
H3 H 0.8046(3) 0.3122(3) 0.1822(2) 0.053 Uiso 1 1 d RD . .
H4 H 0.77217(18) 0.3764(7) 0.21927(18) 0.053 Uiso 1 1 d RD . .
O11 O 0.65221(19) 0.3322(3) 0.24927(13) 0.0367(8) Uani 1 1 d D . .
H5 H 0.65186(19) 0.4079(7) 0.24262(14) 0.055 Uiso 1 1 d RD . .
H6 H 0.6182(3) 0.3195(3) 0.2671(2) 0.055 Uiso 1 1 d RD . .
O12 O 0.4480(2) -0.1665(4) 0.24862(15) 0.0419(9) Uani 1 1 d . . .
O13 O 0.5000 -0.3424(6) 0.2500 0.0636(19) Uani 1 2 d S . .
O14 O 0.36346(19) 0.5842(4) 0.26766(15) 0.0431(8) Uani 1 1 d D . .
H7 H 0.4010(4) 0.6143(4) 0.26189(16) 0.065 Uiso 1 1 d RD . .
H8 H 0.3368(3) 0.6411(6) 0.26033(16) 0.065 Uiso 1 1 d RD . .
N1 N 0.5000 -0.2263(5) 0.2500 0.0385(14) Uani 1 2 d S . .
C1 C 0.6845(3) 0.2828(5) 0.07120(18) 0.0370(10) Uani 1 1 d . A .
C2 C 0.6924(3) 0.3355(6) 0.01642(19) 0.0475(13) Uani 1 1 d . . .
C3 C 0.6352(6) 0.314(2) -0.0144(4) 0.075(6) Uani 0.579(12) 1 d P A 1
H3A H 0.6010 0.3710 -0.0038 0.113 Uiso 0.579(12) 1 calc PR A 1
H3B H 0.6204 0.2300 -0.0094 0.113 Uiso 0.579(12) 1 calc PR A 1
H3C H 0.6454 0.3276 -0.0510 0.113 Uiso 0.579(12) 1 calc PR A 1
C3A C 0.6577(11) 0.2486(19) -0.0210(6) 0.062(5) Uani 0.421(12) 1 d P A 2
H3AA H 0.6128 0.2375 -0.0098 0.093 Uiso 0.421(12) 1 calc PR A 2
H3AB H 0.6797 0.1693 -0.0212 0.093 Uiso 0.421(12) 1 calc PR A 2
H3AC H 0.6583 0.2835 -0.0558 0.093 Uiso 0.421(12) 1 calc PR A 2
C4 C 0.7220(8) 0.4663(12) 0.0164(4) 0.063(4) Uani 0.579(12) 1 d P A 1
H4A H 0.6909 0.5240 0.0312 0.095 Uiso 0.579(12) 1 calc PR A 1
H4B H 0.7320 0.4906 -0.0192 0.095 Uiso 0.579(12) 1 calc PR A 1
H4C H 0.7617 0.4667 0.0370 0.095 Uiso 0.579(12) 1 calc PR A 1
C4A C 0.6467(8) 0.4585(14) 0.0154(5) 0.048(4) Uani 0.421(12) 1 d P A 2
H4AA H 0.6027 0.4370 0.0262 0.072 Uiso 0.421(12) 1 calc PR A 2
H4AB H 0.6457 0.4921 -0.0196 0.072 Uiso 0.421(12) 1 calc PR A 2
H4AC H 0.6644 0.5197 0.0392 0.072 Uiso 0.421(12) 1 calc PR A 2
C5 C 0.7481(6) 0.2515(13) -0.0121(4) 0.056(3) Uani 0.579(12) 1 d P A 1
H5A H 0.7338 0.1661 -0.0133 0.083 Uiso 0.579(12) 1 calc PR A 1
H5B H 0.7886 0.2571 0.0073 0.083 Uiso 0.579(12) 1 calc PR A 1
H5C H 0.7549 0.2814 -0.0474 0.083 Uiso 0.579(12) 1 calc PR A 1
C5A C 0.7553(7) 0.359(2) 0.0062(5) 0.062(6) Uani 0.421(12) 1 d P A 2
H5AA H 0.7709 0.4229 0.0298 0.092 Uiso 0.421(12) 1 calc PR A 2
H5AB H 0.7596 0.3878 -0.0295 0.092 Uiso 0.421(12) 1 calc PR A 2
H5AC H 0.7808 0.2847 0.0110 0.092 Uiso 0.421(12) 1 calc PR A 2
C6 C 0.6761(2) 0.0443(4) 0.27994(16) 0.0280(8) Uani 1 1 d . . .
C7 C 0.6863(2) -0.0026(5) 0.33518(17) 0.0310(9) Uani 1 1 d . . .
C8 C 0.6719(6) -0.1423(7) 0.3353(3) 0.083(3) Uani 1 1 d . . .
H8A H 0.6743 -0.1735 0.3707 0.124 Uiso 1 1 calc R . .
H8B H 0.7037 -0.1846 0.3137 0.124 Uiso 1 1 calc R . .
H8C H 0.6284 -0.1567 0.3215 0.124 Uiso 1 1 calc R . .
C9 C 0.6410(3) 0.0642(6) 0.37216(19) 0.0468(14) Uani 1 1 d . . .
H9A H 0.6524 0.1512 0.3731 0.070 Uiso 1 1 calc R . .
H9B H 0.6454 0.0294 0.4069 0.070 Uiso 1 1 calc R . .
H9C H 0.5963 0.0550 0.3603 0.070 Uiso 1 1 calc R . .
C10 C 0.7556(3) 0.0158(8) 0.3516(2) 0.0594(19) Uani 1 1 d . . .
H10A H 0.7652 0.1035 0.3530 0.089 Uiso 1 1 calc R . .
H10B H 0.7844 -0.0239 0.3267 0.089 Uiso 1 1 calc R . .
H10C H 0.7621 -0.0202 0.3859 0.089 Uiso 1 1 calc R . .
C11 C 0.5710(2) -0.0535(4) 0.14014(17) 0.0298(9) Uani 1 1 d . . .
C12 C 0.5617(2) -0.1379(5) 0.09328(19) 0.0356(10) Uani 1 1 d . . .
C13 C 0.6144(2) -0.2355(5) 0.0934(2) 0.0389(10) Uani 1 1 d . . .
H13A H 0.6122 -0.2821 0.1257 0.058 Uiso 1 1 calc R . .
H13B H 0.6568 -0.1961 0.0906 0.058 Uiso 1 1 calc R . .
H13C H 0.6080 -0.2908 0.0641 0.058 Uiso 1 1 calc R . .
C14 C 0.4962(3) -0.2008(7) 0.0942(4) 0.073(3) Uani 1 1 d . . .
H14A H 0.4894 -0.2388 0.1280 0.109 Uiso 1 1 calc R . .
H14B H 0.4948 -0.2637 0.0673 0.109 Uiso 1 1 calc R . .
H14C H 0.4621 -0.1403 0.0879 0.109 Uiso 1 1 calc R . .
C15 C 0.5698(4) -0.0573(6) 0.0449(2) 0.065(2) Uani 1 1 d . . .
H15A H 0.5644 -0.1076 0.0138 0.098 Uiso 1 1 calc R . .
H15B H 0.6130 -0.0207 0.0448 0.098 Uiso 1 1 calc R . .
H15C H 0.5371 0.0076 0.0451 0.098 Uiso 1 1 calc R . .
C16 C 0.5043(2) 0.2800(4) 0.17116(17) 0.0283(9) Uani 1 1 d . . .
C17 C 0.4910(2) 0.3703(4) 0.12723(19) 0.0326(9) Uani 1 1 d . . .
C18 C 0.5432(3) 0.4669(6) 0.1257(3) 0.0545(15) Uani 1 1 d . . .
H18A H 0.5430 0.5129 0.1582 0.082 Uiso 1 1 calc R . .
H18B H 0.5351 0.5228 0.0969 0.082 Uiso 1 1 calc R . .
H18C H 0.5854 0.4276 0.1211 0.082 Uiso 1 1 calc R . .
C19 C 0.4908(3) 0.2936(6) 0.0767(2) 0.0439(12) Uani 1 1 d . . .
H19A H 0.4820 0.3473 0.0473 0.066 Uiso 1 1 calc R . .
H19B H 0.4573 0.2305 0.0789 0.066 Uiso 1 1 calc R . .
H19C H 0.5332 0.2548 0.0722 0.066 Uiso 1 1 calc R . .
C20 C 0.4254(3) 0.4327(6) 0.1342(2) 0.0485(14) Uani 1 1 d . . .
H20A H 0.4243 0.4747 0.1676 0.073 Uiso 1 1 calc R . .
H20B H 0.3910 0.3711 0.1330 0.073 Uiso 1 1 calc R . .
H20C H 0.4188 0.4923 0.1064 0.073 Uiso 1 1 calc 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
La1 O7 2.444(3) . ?
La1 O5 2.466(3) . ?
La1 O9 2.526(3) . ?
La1 O2 2.558(4) . ?
La1 O3 2.567(3) . ?
La1 O1 2.580(3) . ?
La1 O11 2.590(3) . ?
La1 O10 2.650(3) . ?
La1 O4 2.775(3) . ?
La1 C1 2.955(5) . ?
La1 C6 3.060(4) . ?
La2 O6 2.450(3) 3_655 ?
La2 O6 2.450(3) . ?
La2 O4 2.517(3) 3_655 ?
La2 O4 2.517(3) . ?
La2 O8 2.554(3) 3_655 ?
La2 O8 2.554(3) . ?
La2 O12 2.728(4) . ?
La2 O12 2.728(4) 3_655 ?
La2 O7 2.952(4) . ?
La2 O7 2.952(4) 3_655 ?
La2 C16 3.133(4) . ?
La2 C16 3.133(4) 3_655 ?
O1 C1 1.279(6) . ?
O2 C1 1.239(7) . ?
O3 C6 1.264(6) . ?
O4 C6 1.260(5) . ?
O5 C11 1.258(6) . ?
O6 C11 1.255(6) . ?
O7 C16 1.261(6) . ?
O8 C16 1.251(6) . ?
O12 N1 1.258(5) . ?
O13 N1 1.270(9) . ?
N1 O12 1.258(5) 3_655 ?
C1 C2 1.540(7) . ?
C2 C5A 1.352(16) . ?
C2 C3 1.446(13) . ?
C2 C3A 1.54(2) . ?
C2 C4 1.556(14) . ?
C2 C4A 1.645(14) . ?
C2 C5 1.647(13) . ?
C6 C7 1.534(6) . ?
C7 C10 1.509(7) . ?
C7 C9 1.526(7) . ?
C7 C8 1.556(9) . ?
C11 C12 1.536(6) . ?
C12 C14 1.520(8) . ?
C12 C13 1.525(7) . ?
C12 C15 1.541(9) . ?
C16 C17 1.531(6) . ?
C17 C18 1.511(7) . ?
C17 C20 1.529(7) . ?
C17 C19 1.553(8) . ?

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
O7 La1 O5 81.15(12) . . ?
O7 La1 O9 156.85(11) . . ?
O5 La1 O9 81.34(11) . . ?
O7 La1 O2 84.48(13) . . ?
O5 La1 O2 74.10(12) . . ?
O9 La1 O2 76.22(13) . . ?
O7 La1 O3 121.69(11) . . ?
O5 La1 O3 83.15(12) . . ?
O9 La1 O3 70.82(11) . . ?
O2 La1 O3 142.27(13) . . ?
O7 La1 O1 91.63(13) . . ?
O5 La1 O1 124.32(10) . . ?
O9 La1 O1 85.83(12) . . ?
O2 La1 O1 50.23(11) . . ?
O3 La1 O1 141.31(12) . . ?
O7 La1 O11 70.52(12) . . ?
O5 La1 O11 133.94(12) . . ?
O9 La1 O11 132.55(11) . . ?
O2 La1 O11 135.14(12) . . ?
O3 La1 O11 81.98(12) . . ?
O1 La1 O11 92.78(11) . . ?
O7 La1 O10 130.50(12) . . ?
O5 La1 O10 147.84(12) . . ?
O9 La1 O10 69.40(11) . . ?
O2 La1 O10 110.00(12) . . ?
O3 La1 O10 75.04(12) . . ?
O1 La1 O10 67.88(11) . . ?
O11 La1 O10 66.35(11) . . ?
O7 La1 O4 73.88(10) . . ?
O5 La1 O4 70.63(10) . . ?
O9 La1 O4 113.97(10) . . ?
O2 La1 O4 140.82(11) . . ?
O3 La1 O4 47.97(10) . . ?
O1 La1 O4 158.02(11) . . ?
O11 La1 O4 67.07(10) . . ?
O10 La1 O4 108.90(10) . . ?
O7 La1 C1 88.22(13) . . ?
O5 La1 C1 98.75(13) . . ?
O9 La1 C1 79.60(13) . . ?
O2 La1 C1 24.66(13) . . ?
O3 La1 C1 149.77(13) . . ?
O1 La1 C1 25.58(12) . . ?
O11 La1 C1 115.34(13) . . ?
O10 La1 C1 89.06(13) . . ?
O4 La1 C1 160.19(12) . . ?
O7 La1 C6 97.73(11) . . ?
O5 La1 C6 78.51(11) . . ?
O9 La1 C6 93.50(11) . . ?
O2 La1 C6 151.85(12) . . ?
O3 La1 C6 23.97(11) . . ?
O1 La1 C6 156.58(11) . . ?
O11 La1 C6 70.52(12) . . ?
O10 La1 C6 89.94(11) . . ?
O4 La1 C6 24.32(10) . . ?
C1 La1 C6 172.93(14) . . ?
O6 La2 O6 137.22(18) 3_655 . ?
O6 La2 O4 87.54(11) 3_655 3_655 ?
O6 La2 O4 93.68(12) . 3_655 ?
O6 La2 O4 93.68(12) 3_655 . ?
O6 La2 O4 87.54(11) . . ?
O4 La2 O4 176.66(14) 3_655 . ?
O6 La2 O8 84.27(12) 3_655 3_655 ?
O6 La2 O8 133.41(12) . 3_655 ?
O4 La2 O8 111.52(10) 3_655 3_655 ?
O4 La2 O8 65.55(10) . 3_655 ?
O6 La2 O8 133.41(12) 3_655 . ?
O6 La2 O8 84.27(12) . . ?
O4 La2 O8 65.55(10) 3_655 . ?
O4 La2 O8 111.53(10) . . ?
O8 La2 O8 72.70(16) 3_655 . ?
O6 La2 O12 66.84(12) 3_655 . ?
O6 La2 O12 73.92(12) . . ?
O4 La2 O12 68.58(11) 3_655 . ?
O4 La2 O12 114.76(11) . . ?
O8 La2 O12 151.11(11) 3_655 . ?
O8 La2 O12 127.21(11) . . ?
O6 La2 O12 73.92(12) 3_655 3_655 ?
O6 La2 O12 66.84(12) . 3_655 ?
O4 La2 O12 114.76(11) 3_655 3_655 ?
O4 La2 O12 68.57(11) . 3_655 ?
O8 La2 O12 127.21(11) 3_655 3_655 ?
O8 La2 O12 151.11(11) . 3_655 ?
O12 La2 O12 46.44(17) . 3_655 ?
O6 La2 O7 154.31(11) 3_655 . ?
O6 La2 O7 63.87(11) . . ?
O4 La2 O7 108.00(9) 3_655 . ?
O4 La2 O7 69.76(9) . . ?
O8 La2 O7 71.14(10) 3_655 . ?
O8 La2 O7 46.05(10) . . ?
O12 La2 O7 137.47(10) . . ?
O12 La2 O7 115.08(11) 3_655 . ?
O6 La2 O7 63.87(11) 3_655 3_655 ?
O6 La2 O7 154.30(11) . 3_655 ?
O4 La2 O7 69.76(9) 3_655 3_655 ?
O4 La2 O7 108.00(9) . 3_655 ?
O8 La2 O7 46.05(10) 3_655 3_655 ?
O8 La2 O7 71.14(10) . 3_655 ?
O12 La2 O7 115.08(11) . 3_655 ?
O12 La2 O7 137.47(10) 3_655 3_655 ?
O7 La2 O7 101.67(14) . 3_655 ?
O6 La2 C16 151.28(12) 3_655 . ?
O6 La2 C16 71.10(12) . . ?
O4 La2 C16 85.34(11) 3_655 . ?
O4 La2 C16 92.12(11) . . ?
O8 La2 C16 72.66(11) 3_655 . ?
O8 La2 C16 22.59(11) . . ?
O12 La2 C16 134.39(11) . . ?
O12 La2 C16 133.95(12) 3_655 . ?
O7 La2 C16 23.68(11) . . ?
O7 La2 C16 87.60(11) 3_655 . ?
O6 La2 C16 71.10(12) 3_655 3_655 ?
O6 La2 C16 151.28(12) . 3_655 ?
O4 La2 C16 92.12(11) 3_655 3_655 ?
O4 La2 C16 85.34(11) . 3_655 ?
O8 La2 C16 22.59(11) 3_655 3_655 ?
O8 La2 C16 72.66(11) . 3_655 ?
O12 La2 C16 133.95(12) . 3_655 ?
O12 La2 C16 134.38(11) 3_655 3_655 ?
O7 La2 C16 87.60(11) . 3_655 ?
O7 La2 C16 23.69(11) 3_655 3_655 ?
C16 La2 C16 81.39(16) . 3_655 ?
C1 O1 La1 93.8(3) . . ?
C1 O2 La1 95.9(3) . . ?
C6 O3 La1 100.4(3) . . ?
C6 O4 La2 160.6(3) . . ?
C6 O4 La1 90.6(3) . . ?
La2 O4 La1 107.39(10) . . ?
C11 O5 La1 131.2(3) . . ?
C11 O6 La2 134.2(3) . . ?
C16 O7 La1 169.3(3) . . ?
C16 O7 La2 86.3(3) . . ?
La1 O7 La2 104.13(12) . . ?
C16 O8 La2 105.7(3) . . ?
N1 O12 La2 98.1(3) . . ?
O12 N1 O12 117.5(6) . 3_655 ?
O12 N1 O13 121.3(3) . . ?
O12 N1 O13 121.3(3) 3_655 . ?
O2 C1 O1 120.0(4) . . ?
O2 C1 C2 120.3(4) . . ?
O1 C1 C2 119.7(5) . . ?
O2 C1 La1 59.4(3) . . ?
O1 C1 La1 60.6(3) . . ?
C2 C1 La1 177.8(4) . . ?
C5A C2 C3 135.2(9) . . ?
C5A C2 C3A 116.5(12) . . ?
C3 C2 C3A 33.9(8) . . ?
C5A C2 C1 110.8(7) . . ?
C3 C2 C1 111.2(7) . . ?
C3A C2 C1 107.4(9) . . ?
C5A C2 C4 56.2(11) . . ?
C3 C2 C4 117.9(10) . . ?
C3A C2 C4 138.8(9) . . ?
C1 C2 C4 112.7(6) . . ?
C5A C2 C4A 113.1(11) . . ?
C3 C2 C4A 69.6(11) . . ?
C3A C2 C4A 103.1(10) . . ?
C1 C2 C4A 105.0(6) . . ?
C4 C2 C4A 58.3(9) . . ?
C5A C2 C5 49.3(10) . . ?
C3 C2 C5 103.6(10) . . ?
C3A C2 C5 72.5(9) . . ?
C1 C2 C5 106.2(6) . . ?
C4 C2 C5 103.7(8) . . ?
C4A C2 C5 148.3(7) . . ?
O4 C6 O3 119.4(4) . . ?
O4 C6 C7 121.5(4) . . ?
O3 C6 C7 119.0(4) . . ?
O4 C6 La1 65.1(2) . . ?
O3 C6 La1 55.6(2) . . ?
C7 C6 La1 168.9(3) . . ?
C10 C7 C9 110.0(4) . . ?
C10 C7 C6 110.5(4) . . ?
C9 C7 C6 109.9(4) . . ?
C10 C7 C8 108.2(6) . . ?
C9 C7 C8 110.5(6) . . ?
C6 C7 C8 107.6(4) . . ?
O6 C11 O5 124.3(4) . . ?
O6 C11 C12 117.4(4) . . ?
O5 C11 C12 118.3(4) . . ?
C14 C12 C13 108.7(5) . . ?
C14 C12 C11 111.7(5) . . ?
C13 C12 C11 109.2(4) . . ?
C14 C12 C15 111.6(6) . . ?
C13 C12 C15 108.9(5) . . ?
C11 C12 C15 106.6(4) . . ?
O8 C16 O7 120.8(4) . . ?
O8 C16 C17 119.6(4) . . ?
O7 C16 C17 119.6(4) . . ?
O8 C16 La2 51.7(2) . . ?
O7 C16 La2 70.1(3) . . ?
C17 C16 La2 165.4(3) . . ?
C18 C17 C20 109.0(5) . . ?
C18 C17 C16 109.9(4) . . ?
C20 C17 C16 111.1(4) . . ?
C18 C17 C19 110.9(5) . . ?
C20 C17 C19 109.8(4) . . ?
C16 C17 C19 106.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         3.009
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.156
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_Pr4_in_P-1
_audit_block_doi                 10.5517/ccdc.csd.cc25zsvt
_database_code_depnum_ccdc_archive 'CCDC 2025597'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.1c00581 2021
loop_
_audit_author_name
_audit_author_address
'Dmitry Tsymbarenko'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-08-26 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"catena-[(aqua)-(mu3-hydroxo)-(mu2-2,2-dimethylpropionato-O,O')-(2,2-dimethylpropionato-O,O')-tris (mu2-2,2-dimethylpropionato-O,O',O'')dipraseodimium(iii)]"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H48 O12 Pr2'
_chemical_formula_sum            'C25 H48 O12 Pr2'
_chemical_formula_weight         822.45

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.1882 2.7645 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4377(12)
_cell_length_b                   12.4158(13)
_cell_length_c                   13.9735(12)
_cell_angle_alpha                114.958(10)
_cell_angle_beta                 105.276(9)
_cell_angle_gamma                94.718(9)
_cell_volume                     1692.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3090
_cell_measurement_theta_min      2.3060
_cell_measurement_theta_max      31.9130

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale green'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    2.757
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'

_exptl_special_details           
; 
 XDS (Kabsch, 2010), determined correction factors
as a function of position on detector surface
and frame number. Data were detwinned by TwinRotMat algoritm 
(Nr Overlap = 2013, BASF = 0.2436) of PLATON and structure was refined 
as a 2-component pseudomerohedral twin with second component being 
rotated by 2.02 degrees around 2-axis (0 1 0) [1 5 2].
Twin law to convert hkl from first to     
the second domain (SHELXL TWIN matrix):    -1.000    0.000    0.000
                                            0.452    1.000    0.848
                                            0.000    0.000   -1.000
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_source         'Elettra Synchrotron - XRD1 BL'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_monochromator  '2-bounce Si(111)'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7269
_diffrn_reflns_av_R_equivalents  0.1460
_diffrn_reflns_av_sigmaI/netI    0.1842
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         26.64
_reflns_number_total             7269
_reflns_number_gt                4823
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.,Twin
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1006P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7269
_refine_ls_number_parameters     409
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2303
_refine_ls_wR_factor_gt          0.2089
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.44467(5) 0.41253(6) 0.83569(5) 0.0283(2) Uani 1 1 d . . .
Pr2 Pr 0.79348(5) 0.56116(6) 0.98250(6) 0.0281(2) Uani 1 1 d . . .
O1 O 0.3732(8) 0.3805(10) 0.6412(8) 0.041(2) Uani 1 1 d . . .
O2 O 0.2308(8) 0.4107(10) 0.7228(8) 0.040(2) Uani 1 1 d . . .
O3 O 0.3791(10) 0.1910(11) 0.7604(10) 0.051(3) Uani 1 1 d . . .
O4 O 0.2881(8) 0.2901(8) 0.8808(8) 0.034(2) Uani 1 1 d . . .
O5 O 0.5573(9) 0.6052(9) 0.8764(9) 0.041(2) Uani 1 1 d . . .
O6 O 0.7392(8) 0.6838(10) 0.8854(9) 0.044(2) Uani 1 1 d . . .
O7 O 0.6388(8) 0.3851(9) 0.7948(8) 0.037(2) Uani 1 1 d . A .
O8 O 0.8294(7) 0.4219(9) 0.7992(8) 0.035(2) Uani 1 1 d . A .
O9 O 0.9893(8) 0.6485(10) 0.9961(9) 0.043(2) Uani 1 1 d . . .
O10 O 1.1834(9) 0.6287(10) 1.0135(9) 0.043(2) Uani 1 1 d . . .
O11 O 0.3868(7) 0.5432(8) 0.9922(7) 0.0272(17) Uani 1 1 d . . .
H11A H 0.3713 0.6198 0.9887 0.033 Uiso 1 1 calc R . .
O12 O 0.9341(8) 0.6209(10) 1.1770(8) 0.038(2) Uani 1 1 d D . .
H1 H 0.9019(8) 0.6122(10) 1.2240(9) 0.058 Uiso 1 1 d RD . .
H2 H 1.0090(9) 0.6097(10) 1.1972(8) 0.058 Uiso 1 1 d RD . .
C1 C 0.2600(11) 0.3810(14) 0.6353(11) 0.035(3) Uani 1 1 d . . .
C2 C 0.1662(13) 0.3472(14) 0.5226(12) 0.037(3) Uani 1 1 d . . .
C3 C 0.1805(13) 0.2292(17) 0.4334(15) 0.054(4) Uani 1 1 d . . .
H3A H 0.2658 0.2389 0.4317 0.082 Uiso 1 1 calc R . .
H3B H 0.1223 0.2107 0.3601 0.082 Uiso 1 1 calc R . .
H3C H 0.1627 0.1624 0.4509 0.082 Uiso 1 1 calc R . .
C4 C 0.1847(18) 0.4543(18) 0.4984(15) 0.063(5) Uani 1 1 d . . .
H4A H 0.2663 0.4653 0.4895 0.095 Uiso 1 1 calc R . .
H4B H 0.1799 0.5283 0.5605 0.095 Uiso 1 1 calc R . .
H4C H 0.1197 0.4386 0.4293 0.095 Uiso 1 1 calc R . .
C5 C 0.0329(14) 0.3292(17) 0.5292(14) 0.054(4) Uani 1 1 d . . .
H5A H 0.0174 0.4083 0.5744 0.080 Uiso 1 1 calc R . .
H5B H 0.0252 0.2757 0.5635 0.080 Uiso 1 1 calc R . .
H5C H -0.0279 0.2921 0.4536 0.080 Uiso 1 1 calc R . .
C6 C 0.2966(12) 0.1905(13) 0.8034(12) 0.035(3) Uani 1 1 d . . .
C7 C 0.2011(14) 0.0752(14) 0.7563(13) 0.042(3) Uani 1 1 d . . .
C8 C 0.1158(16) 0.0493(15) 0.6371(13) 0.049(4) Uani 1 1 d . . .
H8A H 0.1678 0.0518 0.5920 0.074 Uiso 1 1 calc R . .
H8B H 0.0663 0.1114 0.6444 0.074 Uiso 1 1 calc R . .
H8C H 0.0603 -0.0314 0.6004 0.074 Uiso 1 1 calc R . .
C9 C 0.1167(15) 0.0834(15) 0.8277(13) 0.049(4) Uani 1 1 d . . .
H9A H 0.1677 0.1213 0.9068 0.074 Uiso 1 1 calc R . .
H9B H 0.0716 0.0014 0.8053 0.074 Uiso 1 1 calc R . .
H9C H 0.0571 0.1328 0.8163 0.074 Uiso 1 1 calc R . .
C10 C 0.2667(17) -0.0287(15) 0.7456(16) 0.054(4) Uani 1 1 d . . .
H10A H 0.3114 -0.0404 0.6922 0.081 Uiso 1 1 calc R . .
H10B H 0.2053 -0.1037 0.7190 0.081 Uiso 1 1 calc R . .
H10C H 0.3259 -0.0092 0.8187 0.081 Uiso 1 1 calc R . .
C11 C 0.6259(13) 0.6704(14) 0.8529(12) 0.039(3) Uani 1 1 d . . .
C12 C 0.5657(14) 0.7198(16) 0.7747(15) 0.061(5) Uani 1 1 d D . .
C13 C 0.651(2) 0.835(2) 0.800(2) 0.079(7) Uani 1 1 d . . .
H13A H 0.6530 0.9008 0.8720 0.119 Uiso 1 1 calc R . .
H13B H 0.6203 0.8583 0.7410 0.119 Uiso 1 1 calc R . .
H13C H 0.7349 0.8214 0.8051 0.119 Uiso 1 1 calc R . .
C14 C 0.4350(18) 0.722(3) 0.761(2) 0.088(8) Uani 1 1 d . . .
H14A H 0.4281 0.7832 0.8308 0.132 Uiso 1 1 calc R . .
H14B H 0.3895 0.6415 0.7429 0.132 Uiso 1 1 calc R . .
H14C H 0.3998 0.7420 0.7004 0.132 Uiso 1 1 calc R . .
C15 C 0.569(2) 0.627(2) 0.6568(16) 0.083(7) Uani 1 1 d D . .
H15A H 0.5165 0.6439 0.5989 0.124 Uiso 1 1 calc R . .
H15B H 0.5377 0.5440 0.6419 0.124 Uiso 1 1 calc R . .
H15C H 0.6545 0.6365 0.6560 0.124 Uiso 1 1 calc R . .
C16 C 0.7211(10) 0.3520(10) 0.7515(9) 0.031(3) Uani 1 1 d DU . .
C17 C 0.695(2) 0.2403(17) 0.6380(15) 0.031(5) Uani 0.63(3) 1 d PDU A 1
C18 C 0.559(2) 0.176(3) 0.588(3) 0.058(11) Uani 0.63(3) 1 d PDU A 1
H18A H 0.5071 0.2347 0.5886 0.086 Uiso 0.63(3) 1 calc PR A 1
H18B H 0.5400 0.1376 0.6329 0.086 Uiso 0.63(3) 1 calc PR A 1
H18C H 0.5416 0.1127 0.5113 0.086 Uiso 0.63(3) 1 calc PR A 1
C19 C 0.777(3) 0.155(3) 0.656(3) 0.104(17) Uani 0.63(3) 1 d PDU A 1
H19A H 0.8637 0.1991 0.6923 0.156 Uiso 0.63(3) 1 calc PR A 1
H19B H 0.7668 0.0861 0.5837 0.156 Uiso 0.63(3) 1 calc PR A 1
H19C H 0.7516 0.1248 0.7037 0.156 Uiso 0.63(3) 1 calc PR A 1
C20 C 0.728(4) 0.279(4) 0.557(3) 0.103(16) Uani 0.63(3) 1 d PD A 1
H20A H 0.7947 0.3528 0.5990 0.154 Uiso 0.63(3) 1 calc PR A 1
H20B H 0.6545 0.2962 0.5158 0.154 Uiso 0.63(3) 1 calc PR A 1
H20C H 0.7555 0.2137 0.5046 0.154 Uiso 0.63(3) 1 calc PR A 1
C17A C 0.687(3) 0.223(2) 0.655(2) 0.034(9) Uani 0.37(3) 1 d PDU A 2
C20A C 0.787(4) 0.207(5) 0.600(4) 0.076(18) Uani 0.37(3) 1 d PDU A 2
H20D H 0.7825 0.2556 0.5595 0.114 Uiso 0.37(3) 1 calc PR A 2
H20E H 0.7754 0.1211 0.5477 0.114 Uiso 0.37(3) 1 calc PR A 2
H20F H 0.8693 0.2349 0.6578 0.114 Uiso 0.37(3) 1 calc PR A 2
C19A C 0.674(6) 0.128(3) 0.695(4) 0.09(2) Uani 0.37(3) 1 d PD A 2
H19D H 0.6254 0.0501 0.6321 0.128 Uiso 0.37(3) 1 calc PR A 2
H19E H 0.6321 0.1547 0.7514 0.128 Uiso 0.37(3) 1 calc PR A 2
H19F H 0.7569 0.1185 0.7288 0.128 Uiso 0.37(3) 1 calc PR A 2
C18A C 0.564(4) 0.208(5) 0.569(4) 0.07(2) Uani 0.37(3) 1 d PDU A 2
H18D H 0.5763 0.2584 0.5326 0.103 Uiso 0.37(3) 1 calc PR A 2
H18E H 0.5025 0.2331 0.6063 0.103 Uiso 0.37(3) 1 calc PR A 2
H18F H 0.5342 0.1221 0.5123 0.103 Uiso 0.37(3) 1 calc PR A 2
C21 C 1.0932(13) 0.6747(12) 0.9880(12) 0.034(3) Uani 1 1 d . . .
C22 C 1.1093(11) 0.7580(14) 0.9353(12) 0.037(3) Uani 1 1 d . . .
C23 C 1.2463(14) 0.8044(17) 0.9579(19) 0.059(5) Uani 1 1 d . . .
H23A H 1.2544 0.8635 0.9294 0.088 Uiso 1 1 calc R . .
H23B H 1.2820 0.7358 0.9201 0.088 Uiso 1 1 calc R . .
H23C H 1.2907 0.8436 1.0386 0.088 Uiso 1 1 calc R . .
C24 C 1.045(3) 0.683(2) 0.8108(17) 0.100(10) Uani 1 1 d . . .
H24A H 0.9559 0.6583 0.7954 0.149 Uiso 1 1 calc R . .
H24B H 1.0797 0.6110 0.7828 0.149 Uiso 1 1 calc R . .
H24C H 1.0583 0.7324 0.7734 0.149 Uiso 1 1 calc R . .
C25 C 1.0536(18) 0.8692(18) 0.986(2) 0.064(5) Uani 1 1 d . . .
H25A H 0.9633 0.8468 0.9495 0.096 Uiso 1 1 calc R . .
H25B H 1.0894 0.9355 0.9747 0.096 Uiso 1 1 calc R . .
H25C H 1.0728 0.8959 1.0663 0.096 Uiso 1 1 calc 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
Pr1 O5 2.380(9) . ?
Pr1 O11 2.408(8) . ?
Pr1 O7 2.450(8) . ?
Pr1 O3 2.458(12) . ?
Pr1 O11 2.463(9) 2_667 ?
Pr1 O1 2.465(9) . ?
Pr1 O2 2.529(9) . ?
Pr1 O4 2.621(8) . ?
Pr1 C1 2.877(13) . ?
Pr1 C6 2.907(13) . ?
Pr1 Pr2 3.8486(11) . ?
Pr1 Pr1 3.9336(14) 2_667 ?
Pr2 O9 2.330(9) . ?
Pr2 O10 2.415(10) 2_767 ?
Pr2 O6 2.450(10) . ?
Pr2 O4 2.486(10) 2_667 ?
Pr2 O12 2.514(9) . ?
Pr2 O11 2.527(7) 2_667 ?
Pr2 O8 2.580(9) . ?
Pr2 O7 2.621(10) . ?
Pr2 O5 2.935(11) . ?
Pr2 C16 3.002(11) . ?
Pr2 C11 3.076(14) . ?
O1 C1 1.276(15) . ?
O2 C1 1.264(15) . ?
O3 C6 1.246(16) . ?
O4 C6 1.286(17) . ?
O4 Pr2 2.486(10) 2_667 ?
O5 C11 1.277(15) . ?
O6 C11 1.226(17) . ?
O7 C16 1.254(13) . ?
O8 C16 1.278(13) . ?
O9 C21 1.253(15) . ?
O10 C21 1.263(16) . ?
O10 Pr2 2.415(10) 2_767 ?
O11 Pr1 2.463(8) 2_667 ?
O11 Pr2 2.528(7) 2_667 ?
O11 H11A 1.0000 . ?
O12 H1 0.8724 . ?
O12 H2 0.8704 . ?
C1 C2 1.511(18) . ?
C2 C4 1.52(2) . ?
C2 C3 1.53(2) . ?
C2 C5 1.55(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.498(19) . ?
C7 C10 1.52(2) . ?
C7 C9 1.541(19) . ?
C7 C8 1.57(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.51(2) . ?
C12 C14 1.46(3) . ?
C12 C13 1.51(2) . ?
C12 C15 1.574(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17A 1.529(18) . ?
C16 C17 1.535(17) . ?
C17 C20 1.517(18) . ?
C17 C19 1.520(18) . ?
C17 C18 1.522(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17A C20A 1.521(18) . ?
C17A C19A 1.522(19) . ?
C17A C18A 1.526(19) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C21 C22 1.526(17) . ?
C22 C24 1.51(2) . ?
C22 C23 1.525(18) . ?
C22 C25 1.54(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
O5 Pr1 O11 80.0(3) . . ?
O5 Pr1 O7 71.6(3) . . ?
O11 Pr1 O7 136.2(3) . . ?
O5 Pr1 O3 160.5(3) . . ?
O11 Pr1 O3 118.4(3) . . ?
O7 Pr1 O3 89.6(3) . . ?
O5 Pr1 O11 79.6(3) . 2_667 ?
O11 Pr1 O11 72.3(3) . 2_667 ?
O7 Pr1 O11 70.3(3) . 2_667 ?
O3 Pr1 O11 99.2(4) . 2_667 ?
O5 Pr1 O1 84.7(3) . . ?
O11 Pr1 O1 129.0(3) . . ?
O7 Pr1 O1 81.4(3) . . ?
O3 Pr1 O1 87.5(4) . . ?
O11 Pr1 O1 150.8(3) 2_667 . ?
O5 Pr1 O2 100.7(3) . . ?
O11 Pr1 O2 83.5(3) . . ?
O7 Pr1 O2 133.5(3) . . ?
O3 Pr1 O2 88.4(4) . . ?
O11 Pr1 O2 155.4(3) 2_667 . ?
O1 Pr1 O2 52.1(3) . . ?
O5 Pr1 O4 148.0(3) . . ?
O11 Pr1 O4 68.0(3) . . ?
O7 Pr1 O4 134.5(3) . . ?
O3 Pr1 O4 51.1(3) . . ?
O11 Pr1 O4 92.1(3) 2_667 . ?
O1 Pr1 O4 113.6(3) . . ?
O2 Pr1 O4 74.5(3) . . ?
O5 Pr1 C1 95.1(4) . . ?
O11 Pr1 C1 107.6(3) . . ?
O7 Pr1 C1 107.5(3) . . ?
O3 Pr1 C1 85.6(4) . . ?
O11 Pr1 C1 174.6(3) 2_667 . ?
O1 Pr1 C1 26.2(3) . . ?
O2 Pr1 C1 26.0(3) . . ?
O4 Pr1 C1 92.8(3) . . ?
O5 Pr1 C6 174.2(4) . . ?
O11 Pr1 C6 94.2(3) . . ?
O7 Pr1 C6 113.4(3) . . ?
O3 Pr1 C6 25.1(4) . . ?
O11 Pr1 C6 99.2(3) 2_667 . ?
O1 Pr1 C6 98.7(4) . . ?
O2 Pr1 C6 78.0(3) . . ?
O4 Pr1 C6 26.3(3) . . ?
C1 Pr1 C6 86.2(4) . . ?
O5 Pr1 Pr2 49.6(3) . . ?
O11 Pr1 Pr2 93.95(19) . . ?
O7 Pr1 Pr2 42.3(2) . . ?
O3 Pr1 Pr2 118.4(3) . . ?
O11 Pr1 Pr2 40.15(16) 2_667 . ?
O1 Pr1 Pr2 112.0(2) . . ?
O2 Pr1 Pr2 150.0(2) . . ?
O4 Pr1 Pr2 132.0(2) . . ?
C1 Pr1 Pr2 135.1(2) . . ?
C6 Pr1 Pr2 132.0(3) . . ?
O5 Pr1 Pr1 77.3(2) . 2_667 ?
O11 Pr1 Pr1 36.6(2) . 2_667 ?
O7 Pr1 Pr1 103.4(2) . 2_667 ?
O3 Pr1 Pr1 113.0(3) . 2_667 ?
O11 Pr1 Pr1 35.68(19) 2_667 2_667 ?
O1 Pr1 Pr1 158.7(3) . 2_667 ?
O2 Pr1 Pr1 120.0(2) . 2_667 ?
O4 Pr1 Pr1 78.1(2) . 2_667 ?
C1 Pr1 Pr1 143.9(3) . 2_667 ?
C6 Pr1 Pr1 98.3(3) . 2_667 ?
Pr2 Pr1 Pr1 64.13(2) . 2_667 ?
O9 Pr2 O10 104.7(3) . 2_767 ?
O9 Pr2 O6 78.8(3) . . ?
O10 Pr2 O6 152.8(4) 2_767 . ?
O9 Pr2 O4 111.1(3) . 2_667 ?
O10 Pr2 O4 119.7(3) 2_767 2_667 ?
O6 Pr2 O4 82.3(3) . 2_667 ?
O9 Pr2 O12 73.6(3) . . ?
O10 Pr2 O12 74.7(4) 2_767 . ?
O6 Pr2 O12 130.8(4) . . ?
O4 Pr2 O12 71.2(3) 2_667 . ?
O9 Pr2 O11 165.3(3) . 2_667 ?
O10 Pr2 O11 65.4(3) 2_767 2_667 ?
O6 Pr2 O11 115.1(3) . 2_667 ?
O4 Pr2 O11 68.4(3) 2_667 2_667 ?
O12 Pr2 O11 92.9(3) . 2_667 ?
O9 Pr2 O8 74.2(3) . . ?
O10 Pr2 O8 73.0(3) 2_767 . ?
O6 Pr2 O8 82.4(3) . . ?
O4 Pr2 O8 162.4(3) 2_667 . ?
O12 Pr2 O8 125.9(3) . . ?
O11 Pr2 O8 111.0(3) 2_667 . ?
O9 Pr2 O7 122.3(3) . . ?
O10 Pr2 O7 72.6(3) 2_767 . ?
O6 Pr2 O7 82.7(3) . . ?
O4 Pr2 O7 119.9(3) 2_667 . ?
O12 Pr2 O7 146.5(3) . . ?
O11 Pr2 O7 66.6(3) 2_667 . ?
O8 Pr2 O7 49.3(3) . . ?
O9 Pr2 O5 125.3(3) . . ?
O10 Pr2 O5 124.0(3) 2_767 . ?
O6 Pr2 O5 46.5(3) . . ?
O4 Pr2 O5 66.9(3) 2_667 . ?
O12 Pr2 O5 137.9(3) . . ?
O11 Pr2 O5 68.7(3) 2_667 . ?
O8 Pr2 O5 96.2(3) . . ?
O7 Pr2 O5 60.9(3) . . ?
O9 Pr2 C16 99.1(3) . . ?
O10 Pr2 C16 68.1(4) 2_767 . ?
O6 Pr2 C16 84.7(4) . . ?
O4 Pr2 C16 143.9(3) 2_667 . ?
O12 Pr2 C16 138.9(4) . . ?
O11 Pr2 C16 87.4(3) 2_667 . ?
O8 Pr2 C16 25.0(3) . . ?
O7 Pr2 C16 24.6(3) . . ?
O5 Pr2 C16 79.8(3) . . ?
O9 Pr2 C11 100.9(3) . . ?
O10 Pr2 C11 142.4(4) 2_767 . ?
O6 Pr2 C11 22.1(3) . . ?
O4 Pr2 C11 74.3(4) 2_667 . ?
O12 Pr2 C11 139.8(4) . . ?
O11 Pr2 C11 93.1(3) 2_667 . ?
O8 Pr2 C11 88.3(4) . . ?
O7 Pr2 C11 70.5(4) . . ?
O5 Pr2 C11 24.4(3) . . ?
C16 Pr2 C11 81.1(4) . . ?
O9 Pr2 Pr1 155.1(2) . . ?
O10 Pr2 Pr1 86.0(2) 2_767 . ?
O6 Pr2 Pr1 81.7(2) . . ?
O4 Pr2 Pr1 81.3(2) 2_667 . ?
O12 Pr2 Pr1 131.33(18) . . ?
O11 Pr2 Pr1 38.93(19) 2_667 . ?
O8 Pr2 Pr1 88.04(18) . . ?
O7 Pr2 Pr1 39.00(19) . . ?
O5 Pr2 Pr1 38.17(18) . . ?
C16 Pr2 Pr1 63.6(2) . . ?
C11 Pr2 Pr1 60.4(3) . . ?
C1 O1 Pr1 95.2(7) . . ?
C1 O2 Pr1 92.5(7) . . ?
C6 O3 Pr1 98.1(9) . . ?
C6 O4 Pr2 161.1(8) . 2_667 ?
C6 O4 Pr1 89.4(7) . . ?
Pr2 O4 Pr1 108.0(3) 2_667 . ?
C11 O5 Pr1 150.6(10) . . ?
C11 O5 Pr2 84.0(8) . . ?
Pr1 O5 Pr2 92.2(3) . . ?
C11 O6 Pr2 109.0(9) . . ?
C16 O7 Pr1 166.3(8) . . ?
C16 O7 Pr2 95.0(7) . . ?
Pr1 O7 Pr2 98.7(3) . . ?
C16 O8 Pr2 96.3(6) . . ?
C21 O9 Pr2 168.4(10) . . ?
C21 O10 Pr2 135.7(8) . 2_767 ?
Pr1 O11 Pr1 107.7(3) . 2_667 ?
Pr1 O11 Pr2 113.7(3) . 2_667 ?
Pr1 O11 Pr2 100.9(3) 2_667 2_667 ?
Pr1 O11 H11A 111.4 . . ?
Pr1 O11 H11A 111.4 2_667 . ?
Pr2 O11 H11A 111.4 2_667 . ?
Pr2 O12 H1 118.7 . . ?
Pr2 O12 H2 128.0 . . ?
H1 O12 H2 103.8 . . ?
O2 C1 O1 119.4(11) . . ?
O2 C1 C2 122.7(11) . . ?
O1 C1 C2 117.9(11) . . ?
O2 C1 Pr1 61.4(6) . . ?
O1 C1 Pr1 58.6(6) . . ?
C2 C1 Pr1 172.2(11) . . ?
C1 C2 C4 107.5(12) . . ?
C1 C2 C3 110.3(12) . . ?
C4 C2 C3 113.1(14) . . ?
C1 C2 C5 109.3(11) . . ?
C4 C2 C5 107.4(14) . . ?
C3 C2 C5 109.2(12) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 120.1(12) . . ?
O3 C6 C7 118.9(14) . . ?
O4 C6 C7 120.7(12) . . ?
O3 C6 Pr1 56.8(7) . . ?
O4 C6 Pr1 64.4(7) . . ?
C7 C6 Pr1 163.9(10) . . ?
C6 C7 C10 108.9(13) . . ?
C6 C7 C9 112.9(13) . . ?
C10 C7 C9 110.0(12) . . ?
C6 C7 C8 108.2(11) . . ?
C10 C7 C8 109.3(14) . . ?
C9 C7 C8 107.6(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 O5 120.4(13) . . ?
O6 C11 C12 120.0(12) . . ?
O5 C11 C12 119.3(12) . . ?
O6 C11 Pr2 48.9(7) . . ?
O5 C11 Pr2 71.6(8) . . ?
C12 C11 Pr2 166.4(10) . . ?
C14 C12 C13 117.4(19) . . ?
C14 C12 C11 114.8(14) . . ?
C13 C12 C11 109.4(13) . . ?
C14 C12 C15 106.0(18) . . ?
C13 C12 C15 102.7(16) . . ?
C11 C12 C15 104.9(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O8 117.9(10) . . ?
O7 C16 C17A 116.3(15) . . ?
O8 C16 C17A 125.3(15) . . ?
O7 C16 C17 123.7(13) . . ?
O8 C16 C17 118.1(12) . . ?
C17A C16 C17 14.9(16) . . ?
O7 C16 Pr2 60.4(6) . . ?
O8 C16 Pr2 58.7(5) . . ?
C17A C16 Pr2 162.1(14) . . ?
C17 C16 Pr2 174.1(11) . . ?
C20 C17 C19 109(2) . . ?
C20 C17 C18 109(2) . . ?
C19 C17 C18 110(2) . . ?
C20 C17 C16 110.0(18) . . ?
C19 C17 C16 108.1(17) . . ?
C18 C17 C16 110.8(17) . . ?
C20A C17A C19A 110(2) . . ?
C20A C17A C18A 109(2) . . ?
C19A C17A C18A 110(2) . . ?
C20A C17A C16 109(2) . . ?
C19A C17A C16 111(2) . . ?
C18A C17A C16 109(2) . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
O9 C21 O10 123.4(11) . . ?
O9 C21 C22 118.8(12) . . ?
O10 C21 C22 117.6(10) . . ?
C24 C22 C23 109.1(16) . . ?
C24 C22 C21 107.1(13) . . ?
C23 C22 C21 111.1(11) . . ?
C24 C22 C25 112.2(18) . . ?
C23 C22 C25 108.0(14) . . ?
C21 C22 C25 109.4(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.64
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         3.333
_refine_diff_density_min         -2.279
_refine_diff_density_rms         0.285
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitryl'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_Ce4
_audit_block_doi                 10.5517/ccdc.csd.cc24m4mk
_database_code_depnum_ccdc_archive 'CCDC 1984608'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.1c00581 2021
loop_
_audit_author_name
_audit_author_address
'Dmitry Tsymbarenko'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
catena-[(aqua)-(mu3-hydroxo)-(mu2-2,2-dimethylpropionato-O,O')-
(2,2-dimethylpropionato-O,O')-tris (mu2-2,2-dimethylpropionato-
O,O',O'')cerium(iii)]
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H48 Ce2 O12'
_chemical_formula_sum            'C25 H48 Ce2 O12'
_chemical_formula_weight         820.87

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2210 2.5800 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4960(16)
_cell_length_b                   12.3186(18)
_cell_length_c                   13.9342(14)
_cell_angle_alpha                114.902(12)
_cell_angle_beta                 105.330(11)
_cell_angle_gamma                93.888(12)
_cell_volume                     1689.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3254
_cell_measurement_theta_min      2.0840
_cell_measurement_theta_max      31.9650

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    2.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67751
_exptl_absorpt_correction_T_max  0.68547
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5494 10160 4601 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4506 10174 4601 nmt -1.0001 -0.0009 0.0012 0.4204 1.0058 0.8380 -0.0024
-0.0053 -1.0021
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.9411° 
 around [0.00 1.00 -0.00] (reciprocal) or [0.19 0.91 0.38] (direct)
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16313
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16313
_reflns_number_gt                12390
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1729P)²+9.8969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16313
_refine_ls_number_parameters     439
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0934
_refine_ls_wR_factor_ref         0.2891
_refine_ls_wR_factor_gt          0.2564
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.44592(4) 0.40931(5) 0.83461(4) 0.03954(18) Uani 1 1 d . . .
Ce2 Ce 0.79371(4) 0.56042(5) 0.98140(4) 0.03753(18) Uani 1 1 d . . .
O1 O 0.3759(6) 0.3789(7) 0.6394(6) 0.0510(17) Uani 1 1 d . . .
O2 O 0.2321(6) 0.4071(6) 0.7209(6) 0.0455(15) Uani 1 1 d . . .
O3 O 0.3733(8) 0.1879(7) 0.7544(7) 0.063(2) Uani 1 1 d . . .
O4 O 0.2873(6) 0.2877(6) 0.8792(5) 0.0423(15) Uani 1 1 d . . .
O5 O 0.5585(7) 0.6032(7) 0.8775(6) 0.0517(17) Uani 1 1 d . A .
O6 O 0.7388(7) 0.6850(7) 0.8844(6) 0.0549(18) Uani 1 1 d . A .
O7 O 0.6396(6) 0.3798(6) 0.7949(6) 0.0456(15) Uani 1 1 d . A .
O8 O 0.8290(6) 0.4211(6) 0.7969(5) 0.0427(15) Uani 1 1 d . A .
O9 O 0.9905(6) 0.6471(6) 0.9976(5) 0.0476(16) Uani 1 1 d . . .
O10 O 1.1848(6) 0.6332(7) 1.0138(6) 0.0484(17) Uani 1 1 d . . .
O11 O 0.3865(6) 0.5411(5) 0.9912(5) 0.0370(13) Uani 1 1 d . . .
H11A H 0.3697 0.6174 0.9860 0.044 Uiso 1 1 calc R . .
O12 O 0.9309(6) 0.6186(6) 1.1755(6) 0.0483(16) Uani 1 1 d D . .
H1 H 0.8892(7) 0.5968(7) 1.2105(6) 0.072 Uiso 1 1 d RD . .
H2 H 1.0026(8) 0.6020(7) 1.1974(6) 0.072 Uiso 1 1 d RD . .
C1 C 0.2643(9) 0.3812(9) 0.6351(8) 0.048(2) Uani 1 1 d . . .
C2 C 0.1686(9) 0.3476(9) 0.5225(9) 0.049(2) Uani 1 1 d . . .
C3 C 0.1838(10) 0.2266(12) 0.4322(9) 0.060(3) Uani 1 1 d . . .
H3A H 0.2674 0.2364 0.4279 0.090 Uiso 1 1 calc R . .
H3B H 0.1237 0.2065 0.3595 0.090 Uiso 1 1 calc R . .
H3C H 0.1700 0.1606 0.4520 0.090 Uiso 1 1 calc R . .
C4 C 0.1955(13) 0.4512(14) 0.4964(12) 0.083(4) Uani 1 1 d . . .
H4A H 0.2788 0.4577 0.4911 0.125 Uiso 1 1 calc R . .
H4B H 0.1898 0.5277 0.5560 0.125 Uiso 1 1 calc R . .
H4C H 0.1355 0.4359 0.4251 0.125 Uiso 1 1 calc R . .
C5 C 0.0392(11) 0.3322(12) 0.5274(9) 0.063(3) Uani 1 1 d . . .
H5A H 0.0270 0.4102 0.5802 0.094 Uiso 1 1 calc R . .
H5B H 0.0267 0.2701 0.5524 0.094 Uiso 1 1 calc R . .
H5C H -0.0201 0.3062 0.4530 0.094 Uiso 1 1 calc R . .
C6 C 0.2891(10) 0.1883(9) 0.7988(9) 0.050(2) Uani 1 1 d . . .
C7 C 0.1950(12) 0.0725(10) 0.7530(10) 0.057(3) Uani 1 1 d . . .
C8 C 0.1144(12) 0.0500(11) 0.6358(9) 0.063(3) Uani 1 1 d . . .
H8A H 0.1630 0.0267 0.5847 0.095 Uiso 1 1 calc R . .
H8B H 0.0863 0.1249 0.6407 0.095 Uiso 1 1 calc R . .
H8C H 0.0429 -0.0160 0.6077 0.095 Uiso 1 1 calc R . .
C9 C 0.1160(11) 0.0849(10) 0.8272(10) 0.057(3) Uani 1 1 d . . .
H9A H 0.1686 0.1026 0.9022 0.085 Uiso 1 1 calc R . .
H9B H 0.0559 0.0084 0.7954 0.085 Uiso 1 1 calc R . .
H9C H 0.0725 0.1518 0.8320 0.085 Uiso 1 1 calc R . .
C10 C 0.2613(13) -0.0331(10) 0.7414(11) 0.064(3) Uani 1 1 d . . .
H10A H 0.3084 -0.0423 0.6901 0.096 Uiso 1 1 calc R . .
H10B H 0.2007 -0.1088 0.7117 0.096 Uiso 1 1 calc R . .
H10C H 0.3176 -0.0162 0.8148 0.096 Uiso 1 1 calc R . .
C11 C 0.6243(10) 0.6698(9) 0.8524(8) 0.047(2) Uani 1 1 d D . .
C12 C 0.5622(15) 0.7141(14) 0.7704(13) 0.051(5) Uani 0.611(18) 1 d PDU A 1
C12A C 0.566(3) 0.765(2) 0.823(2) 0.055(8) Uani 0.389(18) 1 d PDU A 2
C13 C 0.645(3) 0.837(2) 0.811(3) 0.095(11) Uani 0.611(18) 1 d PDU A 1
H13A H 0.7279 0.8245 0.8080 0.142 Uiso 0.611(18) 1 calc PR A 1
H13B H 0.6503 0.8909 0.8879 0.142 Uiso 0.611(18) 1 calc PR A 1
H13C H 0.6112 0.8740 0.7626 0.142 Uiso 0.611(18) 1 calc PR A 1
C13A C 0.644(4) 0.816(4) 0.771(3) 0.079(14) Uani 0.389(18) 1 d PDU A 2
H13D H 0.6699 0.7485 0.7179 0.118 Uiso 0.389(18) 1 calc PR A 2
H13E H 0.7164 0.8753 0.8301 0.118 Uiso 0.389(18) 1 calc PR A 2
H13F H 0.5942 0.8555 0.7319 0.118 Uiso 0.389(18) 1 calc PR A 2
C14 C 0.4320(19) 0.727(3) 0.769(3) 0.072(9) Uani 0.611(18) 1 d PDU A 1
H14A H 0.3784 0.6459 0.7318 0.108 Uiso 0.611(18) 1 calc PR A 1
H14B H 0.4023 0.7737 0.7287 0.108 Uiso 0.611(18) 1 calc PR A 1
H14C H 0.4310 0.7704 0.8461 0.108 Uiso 0.611(18) 1 calc PR A 1
C14A C 0.439(3) 0.697(5) 0.737(3) 0.072(15) Uani 0.389(18) 1 d PDU A 2
H14D H 0.4483 0.6425 0.6652 0.108 Uiso 0.389(18) 1 calc PR A 2
H14E H 0.3900 0.7556 0.7274 0.108 Uiso 0.389(18) 1 calc PR A 2
H14F H 0.3975 0.6481 0.7632 0.108 Uiso 0.389(18) 1 calc PR A 2
C15 C 0.565(2) 0.6244(18) 0.6563(14) 0.071(6) Uani 0.611(18) 1 d PD A 1
H15A H 0.5135 0.5451 0.6320 0.106 Uiso 0.611(18) 1 calc PR A 1
H15B H 0.6504 0.6147 0.6611 0.106 Uiso 0.611(18) 1 calc PR A 1
H15C H 0.5344 0.6555 0.6023 0.106 Uiso 0.611(18) 1 calc PR A 1
C15A C 0.549(3) 0.874(2) 0.922(2) 0.067(10) Uani 0.389(18) 1 d PD A 2
H15D H 0.5146 0.9316 0.8976 0.100 Uiso 0.389(18) 1 calc PR A 2
H15E H 0.6291 0.9147 0.9810 0.100 Uiso 0.389(18) 1 calc PR A 2
H15F H 0.4930 0.8436 0.9519 0.100 Uiso 0.389(18) 1 calc PR A 2
C16 C 0.7243(8) 0.3510(8) 0.7508(8) 0.039(2) Uani 1 1 d . . .
C17 C 0.6958(9) 0.2330(9) 0.6447(9) 0.052(3) Uani 1 1 d DU A .
C18 C 0.5607(12) 0.1759(17) 0.5879(17) 0.061(6) Uani 0.63(3) 1 d PDU A 1
H18A H 0.5342 0.1326 0.6260 0.092 Uiso 0.63(3) 1 calc PR A 1
H18B H 0.5466 0.1179 0.5096 0.092 Uiso 0.63(3) 1 calc PR A 1
H18C H 0.5134 0.2399 0.5911 0.092 Uiso 0.63(3) 1 calc PR A 1
C18A C 0.578(3) 0.219(4) 0.555(3) 0.090(14) Uani 0.37(3) 1 d PDU A 2
H18D H 0.5090 0.2253 0.5844 0.135 Uiso 0.37(3) 1 calc PR A 2
H18E H 0.5614 0.1386 0.4898 0.135 Uiso 0.37(3) 1 calc PR A 2
H18F H 0.5878 0.2832 0.5321 0.135 Uiso 0.37(3) 1 calc PR A 2
C19 C 0.771(2) 0.150(2) 0.672(2) 0.112(11) Uani 0.63(3) 1 d PDU A 1
H19A H 0.7422 0.1270 0.7223 0.168 Uiso 0.63(3) 1 calc PR A 1
H19B H 0.8577 0.1928 0.7092 0.168 Uiso 0.63(3) 1 calc PR A 1
H19C H 0.7633 0.0770 0.6033 0.168 Uiso 0.63(3) 1 calc PR A 1
C19A C 0.669(4) 0.136(4) 0.686(4) 0.112(17) Uani 0.37(3) 1 d PDU A 2
H19D H 0.5953 0.1462 0.7083 0.168 Uiso 0.37(3) 1 calc PR A 2
H19E H 0.7397 0.1488 0.7498 0.168 Uiso 0.37(3) 1 calc PR A 2
H19F H 0.6565 0.0539 0.6251 0.168 Uiso 0.37(3) 1 calc PR A 2
C20 C 0.743(3) 0.271(3) 0.565(2) 0.119(11) Uani 0.63(3) 1 d PDU A 1
H20A H 0.6896 0.3214 0.5433 0.179 Uiso 0.63(3) 1 calc PR A 1
H20B H 0.7401 0.1977 0.4983 0.179 Uiso 0.63(3) 1 calc PR A 1
H20C H 0.8275 0.3182 0.6043 0.179 Uiso 0.63(3) 1 calc PR A 1
C20A C 0.800(2) 0.205(3) 0.598(3) 0.068(11) Uani 0.37(3) 1 d PDU A 2
H20D H 0.8653 0.1894 0.6494 0.102 Uiso 0.37(3) 1 calc PR A 2
H20E H 0.8331 0.2752 0.5902 0.102 Uiso 0.37(3) 1 calc PR A 2
H20F H 0.7701 0.1329 0.5251 0.102 Uiso 0.37(3) 1 calc PR A 2
C21 C 1.0937(8) 0.6755(8) 0.9874(8) 0.039(2) Uani 1 1 d . . .
C22 C 1.1057(9) 0.7610(9) 0.9349(9) 0.048(2) Uani 1 1 d . . .
C23 C 1.2428(13) 0.8051(16) 0.9569(16) 0.090(5) Uani 1 1 d . . .
H23A H 1.2513 0.8657 0.9296 0.134 Uiso 1 1 calc R . .
H23B H 1.2774 0.7354 0.9178 0.134 Uiso 1 1 calc R . .
H23C H 1.2869 0.8423 1.0374 0.134 Uiso 1 1 calc R . .
C24 C 1.0413(19) 0.6845(16) 0.8115(12) 0.109(6) Uani 1 1 d . . .
H24A H 0.9882 0.6107 0.7985 0.164 Uiso 1 1 calc R . .
H24B H 1.1026 0.6612 0.7733 0.164 Uiso 1 1 calc R . .
H24C H 0.9910 0.7317 0.7822 0.164 Uiso 1 1 calc R . .
C25 C 1.0511(18) 0.8653(15) 0.9805(17) 0.102(6) Uani 1 1 d . . .
H25A H 0.9624 0.8378 0.9614 0.153 Uiso 1 1 calc R . .
H25B H 1.0650 0.9209 0.9490 0.153 Uiso 1 1 calc R . .
H25C H 1.0889 0.9082 1.0620 0.153 Uiso 1 1 calc 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
Ce1 O5 2.389(7) . ?
Ce1 O11 2.412(6) . ?
Ce1 O7 2.447(6) . ?
Ce1 O3 2.453(8) . ?
Ce1 O11 2.469(7) 2_667 ?
Ce1 O1 2.476(7) . ?
Ce1 O2 2.539(7) . ?
Ce1 O4 2.640(7) . ?
Ce1 C1 2.869(10) . ?
Ce1 C6 2.937(11) . ?
Ce1 Ce2 3.8852(10) . ?
Ce1 Ce1 3.9626(12) 2_667 ?
Ce2 O9 2.347(7) . ?
Ce2 O10 2.441(7) 2_767 ?
Ce2 O6 2.451(7) . ?
Ce2 O4 2.505(6) 2_667 ?
Ce2 O12 2.506(7) . ?
Ce2 O11 2.545(6) 2_667 ?
Ce2 O8 2.578(6) . ?
Ce2 O7 2.647(7) . ?
Ce2 O5 2.907(8) . ?
Ce2 C16 3.000(9) . ?
Ce2 C11 3.063(9) . ?
O1 C1 1.271(12) . ?
O2 C1 1.263(12) . ?
O3 C6 1.278(12) . ?
O4 C6 1.271(12) . ?
O4 Ce2 2.505(6) 2_667 ?
O5 C11 1.291(12) . ?
O6 C11 1.245(13) . ?
O7 C16 1.278(11) . ?
O8 C16 1.260(11) . ?
O9 C21 1.274(11) . ?
O10 C21 1.239(11) . ?
O10 Ce2 2.441(7) 2_767 ?
O11 Ce1 2.469(7) 2_667 ?
O11 Ce2 2.545(6) 2_667 ?
O11 H11A 1.0000 . ?
O12 H1 0.8700 . ?
O12 H2 0.8692 . ?
C1 C2 1.523(14) . ?
C2 C4 1.501(17) . ?
C2 C5 1.511(15) . ?
C2 C3 1.552(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.507(16) . ?
C7 C9 1.516(15) . ?
C7 C10 1.524(15) . ?
C7 C8 1.545(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.503(15) . ?
C11 C12A 1.539(17) . ?
C12 C14 1.513(16) . ?
C12 C15 1.518(16) . ?
C12 C13 1.522(16) . ?
C12A C13A 1.528(18) . ?
C12A C14A 1.530(18) . ?
C12A C15A 1.539(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.509(13) . ?
C17 C19 1.485(14) . ?
C17 C20A 1.501(15) . ?
C17 C18 1.505(13) . ?
C17 C18A 1.524(17) . ?
C17 C19A 1.566(17) . ?
C17 C20 1.568(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 C22 1.532(14) . ?
C22 C25 1.443(16) . ?
C22 C24 1.504(18) . ?
C22 C23 1.536(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
O5 Ce1 O11 79.7(2) . . ?
O5 Ce1 O7 71.7(2) . . ?
O11 Ce1 O7 136.1(2) . . ?
O5 Ce1 O3 161.7(2) . . ?
O11 Ce1 O3 118.1(2) . . ?
O7 Ce1 O3 91.2(2) . . ?
O5 Ce1 O11 77.2(2) . 2_667 ?
O11 Ce1 O11 71.4(2) . 2_667 ?
O7 Ce1 O11 70.2(2) . 2_667 ?
O3 Ce1 O11 103.5(3) . 2_667 ?
O5 Ce1 O1 85.3(2) . . ?
O11 Ce1 O1 128.8(2) . . ?
O7 Ce1 O1 81.8(2) . . ?
O3 Ce1 O1 86.0(3) . . ?
O11 Ce1 O1 150.4(2) 2_667 . ?
O5 Ce1 O2 102.0(2) . . ?
O11 Ce1 O2 83.6(2) . . ?
O7 Ce1 O2 134.0(2) . . ?
O3 Ce1 O2 85.1(3) . . ?
O11 Ce1 O2 154.8(2) 2_667 . ?
O1 Ce1 O2 52.2(2) . . ?
O5 Ce1 O4 147.4(2) . . ?
O11 Ce1 O4 67.7(2) . . ?
O7 Ce1 O4 134.9(2) . . ?
O3 Ce1 O4 50.7(2) . . ?
O11 Ce1 O4 93.7(2) 2_667 . ?
O1 Ce1 O4 113.3(2) . . ?
O2 Ce1 O4 73.3(2) . . ?
O5 Ce1 C1 95.5(3) . . ?
O11 Ce1 C1 107.4(3) . . ?
O7 Ce1 C1 107.9(3) . . ?
O3 Ce1 C1 83.5(3) . . ?
O11 Ce1 C1 172.7(3) 2_667 . ?
O1 Ce1 C1 26.2(3) . . ?
O2 Ce1 C1 26.1(3) . . ?
O4 Ce1 C1 92.4(3) . . ?
O5 Ce1 C6 172.8(3) . . ?
O11 Ce1 C6 93.4(2) . . ?
O7 Ce1 C6 115.2(3) . . ?
O3 Ce1 C6 25.5(3) . . ?
O11 Ce1 C6 102.7(3) 2_667 . ?
O1 Ce1 C6 97.6(3) . . ?
O2 Ce1 C6 74.9(3) . . ?
O4 Ce1 C6 25.6(2) . . ?
C1 Ce1 C6 84.5(3) . . ?
O5 Ce1 Ce2 48.29(18) . . ?
O11 Ce1 Ce2 93.94(15) . . ?
O7 Ce1 Ce2 42.23(16) . . ?
O3 Ce1 Ce2 121.6(2) . . ?
O11 Ce1 Ce2 39.92(13) 2_667 . ?
O1 Ce1 Ce2 111.41(15) . . ?
O2 Ce1 Ce2 149.86(15) . . ?
O4 Ce1 Ce2 133.34(15) . . ?
C1 Ce1 Ce2 134.2(2) . . ?
C6 Ce1 Ce2 135.2(2) . . ?
O5 Ce1 Ce1 75.73(17) . 2_667 ?
O11 Ce1 Ce1 36.21(16) . 2_667 ?
O7 Ce1 Ce1 103.14(16) . 2_667 ?
O3 Ce1 Ce1 115.6(2) . 2_667 ?
O11 Ce1 Ce1 35.23(14) 2_667 2_667 ?
O1 Ce1 Ce1 157.43(18) . 2_667 ?
O2 Ce1 Ce1 119.72(15) . 2_667 ?
O4 Ce1 Ce1 79.02(14) . 2_667 ?
C1 Ce1 Ce1 143.1(2) . 2_667 ?
C6 Ce1 Ce1 99.9(2) . 2_667 ?
Ce2 Ce1 Ce1 64.14(2) . 2_667 ?
O9 Ce2 O10 105.0(2) . 2_767 ?
O9 Ce2 O6 79.7(3) . . ?
O10 Ce2 O6 153.1(3) 2_767 . ?
O9 Ce2 O4 110.4(2) . 2_667 ?
O10 Ce2 O4 118.9(2) 2_767 2_667 ?
O6 Ce2 O4 82.4(2) . 2_667 ?
O9 Ce2 O12 73.0(2) . . ?
O10 Ce2 O12 74.9(2) 2_767 . ?
O6 Ce2 O12 130.8(2) . . ?
O4 Ce2 O12 70.4(2) 2_667 . ?
O9 Ce2 O11 164.4(2) . 2_667 ?
O10 Ce2 O11 65.1(2) 2_767 2_667 ?
O6 Ce2 O11 114.7(2) . 2_667 ?
O4 Ce2 O11 67.9(2) 2_667 2_667 ?
O12 Ce2 O11 92.4(2) . 2_667 ?
O9 Ce2 O8 75.0(2) . . ?
O10 Ce2 O8 73.9(2) 2_767 . ?
O6 Ce2 O8 82.1(2) . . ?
O4 Ce2 O8 162.3(2) 2_667 . ?
O12 Ce2 O8 126.8(2) . . ?
O11 Ce2 O8 111.5(2) 2_667 . ?
O9 Ce2 O7 123.9(2) . . ?
O10 Ce2 O7 71.0(2) 2_767 . ?
O6 Ce2 O7 84.2(2) . . ?
O4 Ce2 O7 120.2(2) 2_667 . ?
O12 Ce2 O7 144.9(2) . . ?
O11 Ce2 O7 66.0(2) 2_667 . ?
O8 Ce2 O7 49.59(19) . . ?
O9 Ce2 O5 127.3(2) . . ?
O10 Ce2 O5 122.3(2) 2_767 . ?
O6 Ce2 O5 47.6(2) . . ?
O4 Ce2 O5 67.3(2) 2_667 . ?
O12 Ce2 O5 137.3(2) . . ?
O11 Ce2 O5 67.2(2) 2_667 . ?
O8 Ce2 O5 95.9(2) . . ?
O7 Ce2 O5 61.1(2) . . ?
O9 Ce2 C16 99.6(2) . . ?
O10 Ce2 C16 68.1(3) 2_767 . ?
O6 Ce2 C16 85.0(3) . . ?
O4 Ce2 C16 144.6(2) 2_667 . ?
O12 Ce2 C16 138.9(2) . . ?
O11 Ce2 C16 88.0(2) 2_667 . ?
O8 Ce2 C16 24.7(2) . . ?
O7 Ce2 C16 25.2(2) . . ?
O5 Ce2 C16 79.8(2) . . ?
O9 Ce2 C11 102.6(3) . . ?
O10 Ce2 C11 141.4(3) 2_767 . ?
O6 Ce2 C11 22.8(3) . . ?
O4 Ce2 C11 74.5(2) 2_667 . ?
O12 Ce2 C11 139.9(3) . . ?
O11 Ce2 C11 92.0(3) 2_667 . ?
O8 Ce2 C11 88.0(2) . . ?
O7 Ce2 C11 71.3(2) . . ?
O5 Ce2 C11 24.8(2) . . ?
C16 Ce2 C11 81.1(3) . . ?
O9 Ce2 Ce1 156.47(17) . . ?
O10 Ce2 Ce1 84.54(16) 2_767 . ?
O6 Ce2 Ce1 82.39(18) . . ?
O4 Ce2 Ce1 82.08(15) 2_667 . ?
O12 Ce2 Ce1 130.57(16) . . ?
O11 Ce2 Ce1 38.51(15) 2_667 . ?
O8 Ce2 Ce1 87.55(14) . . ?
O7 Ce2 Ce1 38.42(13) . . ?
O5 Ce2 Ce1 37.84(14) . . ?
C16 Ce2 Ce1 63.53(17) . . ?
C11 Ce2 Ce1 60.4(2) . . ?
C1 O1 Ce1 94.4(6) . . ?
C1 O2 Ce1 91.7(6) . . ?
C6 O3 Ce1 99.0(6) . . ?
C6 O4 Ce2 158.8(7) . 2_667 ?
C6 O4 Ce1 90.4(6) . . ?
Ce2 O4 Ce1 108.2(2) 2_667 . ?
C11 O5 Ce1 150.4(6) . . ?
C11 O5 Ce2 84.4(6) . . ?
Ce1 O5 Ce2 93.9(2) . . ?
C11 O6 Ce2 107.4(6) . . ?
C16 O7 Ce1 166.8(6) . . ?
C16 O7 Ce2 93.1(5) . . ?
Ce1 O7 Ce2 99.3(2) . . ?
C16 O8 Ce2 96.8(5) . . ?
C21 O9 Ce2 168.4(6) . . ?
C21 O10 Ce2 132.5(6) . 2_767 ?
Ce1 O11 Ce1 108.6(2) . 2_667 ?
Ce1 O11 Ce2 114.4(2) . 2_667 ?
Ce1 O11 Ce2 101.6(2) 2_667 2_667 ?
Ce1 O11 H11A 110.6 . . ?
Ce1 O11 H11A 110.6 2_667 . ?
Ce2 O11 H11A 110.6 2_667 . ?
Ce2 O12 H1 109.3 . . ?
Ce2 O12 H2 129.4 . . ?
H1 O12 H2 103.3 . . ?
O2 C1 O1 121.3(9) . . ?
O2 C1 C2 120.4(9) . . ?
O1 C1 C2 118.3(9) . . ?
O2 C1 Ce1 62.2(5) . . ?
O1 C1 Ce1 59.4(5) . . ?
C2 C1 Ce1 172.1(7) . . ?
C4 C2 C5 110.9(10) . . ?
C4 C2 C1 105.4(9) . . ?
C5 C2 C1 111.4(9) . . ?
C4 C2 C3 110.3(10) . . ?
C5 C2 C3 109.1(9) . . ?
C1 C2 C3 109.7(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 O3 118.2(10) . . ?
O4 C6 C7 122.6(9) . . ?
O3 C6 C7 119.2(9) . . ?
O4 C6 Ce1 64.0(5) . . ?
O3 C6 Ce1 55.6(5) . . ?
C7 C6 Ce1 166.3(8) . . ?
C6 C7 C9 111.4(9) . . ?
C6 C7 C10 109.0(10) . . ?
C9 C7 C10 110.8(10) . . ?
C6 C7 C8 106.2(10) . . ?
C9 C7 C8 110.2(10) . . ?
C10 C7 C8 109.1(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 O5 120.5(9) . . ?
O6 C11 C12 119.3(11) . . ?
O5 C11 C12 119.5(11) . . ?
O6 C11 C12A 118.1(13) . . ?
O5 C11 C12A 117.6(13) . . ?
C12 C11 C12A 27.5(9) . . ?
O6 C11 Ce2 49.8(5) . . ?
O5 C11 Ce2 70.8(5) . . ?
C12 C11 Ce2 165.1(9) . . ?
C12A C11 Ce2 160.3(12) . . ?
C11 C12 C14 112(2) . . ?
C11 C12 C15 107.3(13) . . ?
C14 C12 C15 111.6(13) . . ?
C11 C12 C13 103.4(19) . . ?
C14 C12 C13 111.7(15) . . ?
C15 C12 C13 110.1(14) . . ?
C13A C12A C14A 109.8(17) . . ?
C13A C12A C15A 108.4(15) . . ?
C14A C12A C15A 108.2(16) . . ?
C13A C12A C11 111(2) . . ?
C14A C12A C11 105(3) . . ?
C15A C12A C11 114.2(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
O8 C16 O7 119.5(8) . . ?
O8 C16 C17 121.9(8) . . ?
O7 C16 C17 118.6(8) . . ?
O8 C16 Ce2 58.6(5) . . ?
O7 C16 Ce2 61.7(5) . . ?
C17 C16 Ce2 170.5(7) . . ?
C19 C17 C20A 62.0(16) . . ?
C19 C17 C18 113.4(12) . . ?
C20A C17 C18 128.6(15) . . ?
C19 C17 C16 107.2(12) . . ?
C20A C17 C16 115.5(14) . . ?
C18 C17 C16 114.3(9) . . ?
C19 C17 C18A 137(2) . . ?
C20A C17 C18A 111.4(15) . . ?
C18 C17 C18A 33.7(16) . . ?
C16 C17 C18A 113.1(17) . . ?
C19 C17 C19A 48.1(16) . . ?
C20A C17 C19A 107.7(14) . . ?
C18 C17 C19A 73.7(17) . . ?
C16 C17 C19A 101.3(18) . . ?
C18A C17 C19A 106.9(15) . . ?
C19 C17 C20 109.5(12) . . ?
C20A C17 C20 47.6(15) . . ?
C18 C17 C20 108.0(12) . . ?
C16 C17 C20 104.0(12) . . ?
C18A C17 C20 76.1(17) . . ?
C19A C17 C20 150.8(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O10 C21 O9 123.2(9) . . ?
O10 C21 C22 117.5(8) . . ?
O9 C21 C22 119.2(8) . . ?
C25 C22 C24 111.4(14) . . ?
C25 C22 C21 111.4(10) . . ?
C24 C22 C21 105.5(9) . . ?
C25 C22 C23 109.3(12) . . ?
C24 C22 C23 109.9(13) . . ?
C21 C22 C23 109.2(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         3.491
_refine_diff_density_min         -2.778
_refine_diff_density_rms         0.256
