#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:06:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178691 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/02/4080224.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4080224
loop_
_publ_author_name
'Roitershtein, Dmitrii M.'
'Vinogradov, Alexander A.'
'Vinogradov, Alexei A.'
'Lyssenko, Konstantin A.'
'Nelyubina, Yulia V.'
'Anan’ev, Ivan V.'
'Nifant’ev, Ilya E.'
'Yakovlev, Vladimir A.'
'Kostitsyna, Natalya N.'
_publ_section_title
;
 Di- and Triphenylacetates of Lanthanum and Neodymium. Synthesis,
 Structural Diversity, and Application in Diene Polymerization
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1272
_journal_paper_doi               10.1021/om301020r
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C128 H110 Nd2 O16, 2.5(C4 H10 O2)'
_chemical_formula_sum            'C138 H135 Nd2 O21'
_chemical_formula_weight         2417.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.700(7)
_cell_angle_beta                 105.847(5)
_cell_angle_gamma                97.538(5)
_cell_formula_units_Z            2
_cell_length_a                   14.330(4)
_cell_length_b                   19.169(5)
_cell_length_c                   22.304(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     5836(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1890
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60444
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2502
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.809
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         25484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0040P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                13009
_reflns_number_total             25484
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om301020r_si_001.cif
_cod_data_source_block           comp_8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5835(3)
_cod_database_code               4080224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.65424(2) 0.827080(14) 0.773572(13) 0.01720(8) Uani 1 1 d .
Nd2 Nd 0.70837(2) 0.620618(14) 0.715370(13) 0.01698(8) Uani 1 1 d .
O1 O 0.5798(2) 0.92218(16) 0.70642(15) 0.0233(9) Uani 1 1 d .
O1S O 0.5066(2) 0.85557(16) 0.80882(15) 0.0233(9) Uani 1 1 d .
O2 O 0.7151(2) 0.95240(16) 0.78228(15) 0.0239(9) Uani 1 1 d .
O2S O 0.6915(2) 0.87894(17) 0.88766(15) 0.0226(9) Uani 1 1 d .
O3 O 0.8343(2) 0.55744(17) 0.69488(15) 0.0265(9) Uani 1 1 d .
O3S O 0.5884(2) 0.50457(16) 0.69898(15) 0.0227(8) Uani 1 1 d .
O4 O 0.8007(2) 0.53393(16) 0.78309(15) 0.0258(9) Uani 1 1 d .
O4S O 0.6528(2) 0.56006(17) 0.60403(15) 0.0228(9) Uani 1 1 d .
O5 O 0.8382(2) 0.70227(16) 0.77670(14) 0.0205(8) Uani 1 1 d .
O6 O 0.8052(2) 0.79087(16) 0.83003(14) 0.0214(8) Uani 1 1 d .
O7 O 0.6065(2) 0.73025(17) 0.83224(14) 0.0220(9) Uani 1 1 d .
O8 O 0.6596(2) 0.63196(17) 0.80756(15) 0.0245(9) Uani 1 1 d .
O9 O 0.5430(2) 0.64717(16) 0.66889(14) 0.0210(8) Uani 1 1 d .
O10 O 0.5342(2) 0.75888(17) 0.69058(15) 0.0224(9) Uani 1 1 d .
O11 O 0.7295(2) 0.71568(16) 0.64962(14) 0.0198(8) Uani 1 1 d .
O12 O 0.7427(2) 0.82001(17) 0.69905(15) 0.0229(9) Uani 1 1 d .
C1 C 0.6415(4) 0.9686(3) 0.7426(2) 0.0233(13) Uani 1 1 d .
C1A C 0.8406(4) 0.5202(2) 0.7421(2) 0.0212(12) Uani 1 1 d .
C1B C 0.8646(4) 0.7536(3) 0.8165(2) 0.0193(12) Uani 1 1 d .
C1C C 0.6270(4) 0.6689(3) 0.8431(3) 0.0265(14) Uani 1 1 d .
C1D C 0.5023(4) 0.7019(3) 0.6590(2) 0.0196(13) Uani 1 1 d .
C1E C 0.7570(3) 0.7813(3) 0.6567(2) 0.0169(12) Uani 1 1 d .
C1S C 0.4115(3) 0.8218(3) 0.7779(2) 0.0344(15) Uani 1 1 d .
H1SA H 0.3641 0.8383 0.7972 0.052 Uiso 1 1 calc R
H1SB H 0.4093 0.7707 0.7813 0.052 Uiso 1 1 calc R
H1SC H 0.3952 0.8329 0.7338 0.052 Uiso 1 1 calc R
C2 C 0.6258(4) 1.0485(2) 0.7391(2) 0.0222(13) Uani 1 1 d .
C2A C 0.8980(4) 0.4552(2) 0.7481(2) 0.0202(12) Uani 1 1 d .
C2B C 0.9747(3) 0.7712(2) 0.8531(2) 0.0179(12) Uani 1 1 d .
C2C C 0.6100(4) 0.6372(3) 0.9054(2) 0.0258(13) Uani 1 1 d .
C2D C 0.4053(3) 0.6954(2) 0.6037(2) 0.0181(12) Uani 1 1 d .
C2E C 0.8080(3) 0.8181(2) 0.6101(2) 0.0179(12) Uani 1 1 d .
C2S C 0.5202(4) 0.8604(3) 0.8749(2) 0.0278(13) Uani 1 1 d .
H2SA H 0.5239 0.8132 0.8922 0.033 Uiso 1 1 calc R
H2SB H 0.4647 0.8797 0.8843 0.033 Uiso 1 1 calc R
C3S C 0.6144(4) 0.9086(3) 0.9032(2) 0.0296(14) Uani 1 1 d .
H3SA H 0.6100 0.9560 0.8865 0.035 Uiso 1 1 calc R
H3SB H 0.6271 0.9131 0.9491 0.035 Uiso 1 1 calc R
C4S C 0.7838(3) 0.9201(2) 0.9171(2) 0.0282(13) Uani 1 1 d .
H4SA H 0.7852 0.9353 0.9595 0.042 Uiso 1 1 calc R
H4SB H 0.7932 0.9615 0.8930 0.042 Uiso 1 1 calc R
H4SC H 0.8365 0.8916 0.9191 0.042 Uiso 1 1 calc R
C5S C 0.5324(4) 0.4871(3) 0.7426(2) 0.0335(14) Uani 1 1 d .
H5SA H 0.4907 0.4418 0.7294 0.050 Uiso 1 1 calc R
H5SB H 0.4914 0.5238 0.7441 0.050 Uiso 1 1 calc R
H5SC H 0.5771 0.4837 0.7842 0.050 Uiso 1 1 calc R
C6S C 0.5317(4) 0.4862(3) 0.6369(2) 0.0308(14) Uani 1 1 d .
H6SA H 0.4836 0.5193 0.6229 0.037 Uiso 1 1 calc R
H6SB H 0.4957 0.4380 0.6341 0.037 Uiso 1 1 calc R
C7S C 0.6014(4) 0.4898(2) 0.5967(2) 0.0289(14) Uani 1 1 d .
H7SA H 0.6481 0.4556 0.6098 0.035 Uiso 1 1 calc R
H7SB H 0.5646 0.4785 0.5524 0.035 Uiso 1 1 calc R
C8S C 0.7172(3) 0.5698(3) 0.5646(2) 0.0296(14) Uani 1 1 d .
H8SA H 0.6861 0.5439 0.5245 0.044 Uiso 1 1 calc R
H8SB H 0.7788 0.5522 0.5847 0.044 Uiso 1 1 calc R
H8SC H 0.7306 0.6201 0.5577 0.044 Uiso 1 1 calc R
C11 C 0.5161(4) 1.0580(3) 0.7188(2) 0.0260(14) Uani 1 1 d .
C11A C 0.8404(4) 0.3951(3) 0.7744(2) 0.0228(13) Uani 1 1 d .
C11B C 0.9952(3) 0.8495(2) 0.8761(2) 0.0173(12) Uani 1 1 d .
C11C C 0.5081(4) 0.6543(3) 0.9057(3) 0.0310(14) Uani 1 1 d .
C11D C 0.3479(4) 0.7573(2) 0.6045(2) 0.0198(12) Uani 1 1 d .
C11E C 0.8875(4) 0.8804(2) 0.6431(2) 0.0196(12) Uani 1 1 d .
C12 C 0.4449(4) 1.0117(3) 0.7332(2) 0.0337(15) Uani 1 1 d .
H12A H 0.4619 0.9697 0.7528 0.040 Uiso 1 1 calc R
C12A C 0.7385(4) 0.3800(3) 0.7525(3) 0.0343(15) Uani 1 1 d .
H12B H 0.7044 0.4093 0.7226 0.041 Uiso 1 1 calc R
C12B C 0.9717(3) 0.9008(2) 0.8324(2) 0.0218(13) Uani 1 1 d .
H12C H 0.9433 0.8863 0.7897 0.026 Uiso 1 1 calc R
C12C C 0.4308(4) 0.6351(3) 0.8535(3) 0.0378(16) Uani 1 1 d .
H12D H 0.4421 0.6115 0.8190 0.045 Uiso 1 1 calc R
C12D C 0.3933(4) 0.8266(2) 0.6068(2) 0.0235(12) Uani 1 1 d .
H12E H 0.4618 0.8355 0.6116 0.028 Uiso 1 1 calc R
C12E C 0.8580(4) 0.9409(2) 0.6638(2) 0.0241(13) Uani 1 1 d .
H12F H 0.7904 0.9418 0.6596 0.029 Uiso 1 1 calc R
C13 C 0.3478(4) 1.0250(3) 0.7196(3) 0.0411(16) Uani 1 1 d .
H13A H 0.2997 0.9920 0.7299 0.049 Uiso 1 1 calc R
C13A C 0.6860(4) 0.3248(3) 0.7721(3) 0.0391(16) Uani 1 1 d .
H13B H 0.6167 0.3159 0.7559 0.047 Uiso 1 1 calc R
C13B C 0.9882(4) 0.9711(2) 0.8494(2) 0.0255(13) Uani 1 1 d .
H13C H 0.9721 1.0050 0.8189 0.031 Uiso 1 1 calc R
C13C C 0.3368(4) 0.6492(3) 0.8498(3) 0.0502(18) Uani 1 1 d .
H13D H 0.2839 0.6354 0.8137 0.060 Uiso 1 1 calc R
C13D C 0.3400(4) 0.8830(3) 0.6021(2) 0.0334(15) Uani 1 1 d .
H13E H 0.3723 0.9300 0.6044 0.040 Uiso 1 1 calc R
C13E C 0.9238(4) 0.9988(2) 0.6900(2) 0.0274(13) Uani 1 1 d .
H13F H 0.9011 1.0396 0.7024 0.033 Uiso 1 1 calc R
C14 C 0.3219(5) 1.0855(3) 0.6916(3) 0.0504(19) Uani 1 1 d .
H14A H 0.2560 1.0947 0.6822 0.060 Uiso 1 1 calc R
C14A C 0.7349(4) 0.2818(3) 0.8161(3) 0.0351(15) Uani 1 1 d .
H14B H 0.6993 0.2435 0.8307 0.042 Uiso 1 1 calc R
C14B C 1.0291(3) 0.9925(3) 0.9127(2) 0.0273(14) Uani 1 1 d .
H14C H 1.0420 1.0411 0.9253 0.033 Uiso 1 1 calc R
C14C C 0.3235(5) 0.6843(3) 0.9007(4) 0.067(2) Uani 1 1 d .
H14D H 0.2597 0.6944 0.8989 0.081 Uiso 1 1 calc R
C14D C 0.2397(4) 0.8707(3) 0.5943(2) 0.0374(15) Uani 1 1 d .
H14E H 0.2031 0.9090 0.5916 0.045 Uiso 1 1 calc R
C14E C 1.0233(4) 0.9984(3) 0.6988(2) 0.0289(14) Uani 1 1 d .
H14F H 1.0688 1.0384 0.7180 0.035 Uiso 1 1 calc R
C15 C 0.3914(5) 1.1318(4) 0.6776(3) 0.0535(19) Uani 1 1 d .
H15A H 0.3738 1.1737 0.6581 0.064 Uiso 1 1 calc R
C15A C 0.8337(5) 0.2950(3) 0.8380(2) 0.0395(16) Uani 1 1 d .
H15B H 0.8674 0.2652 0.8677 0.047 Uiso 1 1 calc R
C15B C 1.0504(3) 0.9428(3) 0.9558(2) 0.0263(13) Uani 1 1 d .
H15C H 1.0776 0.9571 0.9987 0.032 Uiso 1 1 calc R
C15C C 0.3974(5) 0.7051(3) 0.9534(3) 0.064(2) Uani 1 1 d .
H15D H 0.3859 0.7299 0.9872 0.077 Uiso 1 1 calc R
C15D C 0.1936(4) 0.8024(3) 0.5903(2) 0.0344(15) Uani 1 1 d .
H15E H 0.1247 0.7935 0.5839 0.041 Uiso 1 1 calc R
C15E C 1.0551(4) 0.9411(2) 0.6799(2) 0.0284(14) Uani 1 1 d .
H15F H 1.1232 0.9407 0.6857 0.034 Uiso 1 1 calc R
C16 C 0.4889(4) 1.1193(3) 0.6912(2) 0.0400(16) Uani 1 1 d .
H16A H 0.5366 1.1531 0.6816 0.048 Uiso 1 1 calc R
C16A C 0.8866(4) 0.3514(3) 0.8178(2) 0.0299(14) Uani 1 1 d .
H16B H 0.9559 0.3600 0.8342 0.036 Uiso 1 1 calc R
C16B C 1.0326(3) 0.8720(2) 0.9379(2) 0.0216(12) Uani 1 1 d .
H16C H 1.0464 0.8382 0.9688 0.026 Uiso 1 1 calc R
C16C C 0.4917(5) 0.6886(3) 0.9560(3) 0.0492(19) Uani 1 1 d .
H16D H 0.5442 0.7012 0.9926 0.059 Uiso 1 1 calc R
C16D C 0.2474(4) 0.7465(3) 0.5956(2) 0.0252(13) Uani 1 1 d .
H16E H 0.2146 0.6997 0.5931 0.030 Uiso 1 1 calc R
C16E C 0.9874(4) 0.8816(3) 0.6515(2) 0.0256(13) Uani 1 1 d .
H16F H 1.0106 0.8417 0.6380 0.031 Uiso 1 1 calc R
C21 C 0.6755(4) 1.0774(3) 0.6898(2) 0.0241(13) Uani 1 1 d .
C21A C 1.0006(4) 0.4769(2) 0.7938(2) 0.0244(13) Uani 1 1 d .
C21B C 0.9959(4) 0.7218(2) 0.9081(2) 0.0196(12) Uani 1 1 d .
C21C C 0.6914(4) 0.6727(3) 0.9630(2) 0.0336(15) Uani 1 1 d .
C21D C 0.4331(3) 0.6967(2) 0.5412(2) 0.0189(12) Uani 1 1 d .
C21E C 0.7306(4) 0.8509(2) 0.5605(2) 0.0208(13) Uani 1 1 d .
C22 C 0.6519(4) 1.0432(3) 0.6307(2) 0.0294(14) Uani 1 1 d .
H22A H 0.6069 1.0009 0.6223 0.035 Uiso 1 1 calc R
C22A C 1.0082(4) 0.5070(3) 0.8514(2) 0.0291(14) Uani 1 1 d .
H22B H 0.9507 0.5168 0.8613 0.035 Uiso 1 1 calc R
C22B C 0.9237(4) 0.6759(2) 0.9233(2) 0.0277(14) Uani 1 1 d .
H22C H 0.8576 0.6733 0.8988 0.033 Uiso 1 1 calc R
C22C C 0.7441(4) 0.7386(3) 0.9635(2) 0.0361(15) Uani 1 1 d .
H22D H 0.7321 0.7639 0.9264 0.043 Uiso 1 1 calc R
C22D C 0.3698(4) 0.7191(3) 0.4886(2) 0.0342(15) Uani 1 1 d .
H22E H 0.3103 0.7337 0.4917 0.041 Uiso 1 1 calc R
C22E C 0.7615(4) 0.8948(2) 0.5180(2) 0.0273(14) Uani 1 1 d .
H22F H 0.8291 0.9029 0.5200 0.033 Uiso 1 1 calc R
C23 C 0.6913(4) 1.0685(3) 0.5843(2) 0.0348(15) Uani 1 1 d .
H23A H 0.6732 1.0437 0.5448 0.042 Uiso 1 1 calc R
C23A C 1.0980(4) 0.5231(3) 0.8953(3) 0.0413(16) Uani 1 1 d .
H23B H 1.1020 0.5441 0.9349 0.050 Uiso 1 1 calc R
C23B C 0.9469(4) 0.6335(3) 0.9742(2) 0.0354(15) Uani 1 1 d .
H23C H 0.8964 0.6025 0.9840 0.042 Uiso 1 1 calc R
C23C C 0.8129(5) 0.7684(3) 1.0156(3) 0.054(2) Uani 1 1 d .
H23D H 0.8481 0.8138 1.0147 0.064 Uiso 1 1 calc R
C23D C 0.3910(4) 0.7209(3) 0.4308(2) 0.0413(17) Uani 1 1 d .
H23E H 0.3458 0.7363 0.3956 0.050 Uiso 1 1 calc R
C23E C 0.6966(4) 0.9262(3) 0.4737(2) 0.0347(15) Uani 1 1 d .
H23F H 0.7192 0.9549 0.4447 0.042 Uiso 1 1 calc R
C24 C 0.7562(4) 1.1291(3) 0.5944(3) 0.0392(16) Uani 1 1 d .
H24A H 0.7840 1.1463 0.5624 0.047 Uiso 1 1 calc R
C24A C 1.1814(4) 0.5088(3) 0.8816(3) 0.0454(18) Uani 1 1 d .
H24B H 1.2434 0.5201 0.9115 0.054 Uiso 1 1 calc R
C24B C 1.0413(4) 0.6361(3) 1.0099(2) 0.0328(15) Uani 1 1 d .
H24C H 1.0564 0.6072 1.0446 0.039 Uiso 1 1 calc R
C24C C 0.8307(6) 0.7322(3) 1.0694(3) 0.079(3) Uani 1 1 d .
H24D H 0.8790 0.7527 1.1056 0.094 Uiso 1 1 calc R
C24D C 0.4766(4) 0.7005(3) 0.4247(3) 0.0326(15) Uani 1 1 d .
H24E H 0.4917 0.7018 0.3858 0.039 Uiso 1 1 calc R
C24E C 0.5971(4) 0.9162(3) 0.4709(2) 0.0344(15) Uani 1 1 d .
H24F H 0.5517 0.9384 0.4405 0.041 Uiso 1 1 calc R
C25 C 0.7807(4) 1.1648(3) 0.6515(3) 0.0428(17) Uani 1 1 d .
H25A H 0.8260 1.2069 0.6589 0.051 Uiso 1 1 calc R
C25A C 1.1746(4) 0.4781(3) 0.8243(3) 0.0374(15) Uani 1 1 d .
H25B H 1.2322 0.4679 0.8147 0.045 Uiso 1 1 calc R
C25B C 1.1151(4) 0.6810(3) 0.9954(2) 0.0271(14) Uani 1 1 d .
H25C H 1.1810 0.6830 1.0200 0.032 Uiso 1 1 calc R
C25C C 0.7806(6) 0.6677(3) 1.0717(3) 0.075(3) Uani 1 1 d .
H25D H 0.7936 0.6433 1.1093 0.090 Uiso 1 1 calc R
C25D C 0.5397(4) 0.6781(3) 0.4767(2) 0.0266(14) Uani 1 1 d .
H25E H 0.5994 0.6641 0.4736 0.032 Uiso 1 1 calc R
C25E C 0.5663(4) 0.8739(3) 0.5127(2) 0.0277(14) Uani 1 1 d .
H25F H 0.4988 0.8664 0.5110 0.033 Uiso 1 1 calc R
C26 C 0.7400(4) 1.1401(3) 0.6992(3) 0.0319(15) Uani 1 1 d .
H26A H 0.7565 1.1663 0.7380 0.038 Uiso 1 1 calc R
C26A C 1.0850(4) 0.4618(3) 0.7806(2) 0.0295(14) Uani 1 1 d .
H26B H 1.0811 0.4402 0.7413 0.035 Uiso 1 1 calc R
C26B C 1.0925(4) 0.7231(2) 0.9449(2) 0.0217(13) Uani 1 1 d .
H26C H 1.1436 0.7534 0.9350 0.026 Uiso 1 1 calc R
C26C C 0.7097(5) 0.6372(3) 1.0183(3) 0.0529(19) Uani 1 1 d .
H26D H 0.6739 0.5922 1.0198 0.063 Uiso 1 1 calc R
C26D C 0.5182(3) 0.6756(2) 0.5340(2) 0.0217(12) Uani 1 1 d .
H26E H 0.5629 0.6590 0.5688 0.026 Uiso 1 1 calc R
C26E C 0.6321(4) 0.8420(2) 0.5573(2) 0.0233(12) Uani 1 1 d .
H26F H 0.6092 0.8133 0.5862 0.028 Uiso 1 1 calc R
C31 C 0.6723(4) 1.0831(2) 0.8053(2) 0.0215(12) Uani 1 1 d .
C31A C 0.9060(4) 0.4308(3) 0.6832(2) 0.0239(13) Uani 1 1 d .
C31B C 1.0384(3) 0.7532(3) 0.8104(2) 0.0200(12) Uani 1 1 d .
C31C C 0.6112(4) 0.5561(3) 0.9053(2) 0.0269(13) Uani 1 1 d .
C31D C 0.3438(3) 0.6265(2) 0.6106(2) 0.0164(11) Uani 1 1 d .
C31E C 0.8510(4) 0.7607(2) 0.5802(2) 0.0201(12) Uani 1 1 d .
C32 C 0.7733(4) 1.0911(2) 0.8310(2) 0.0272(13) Uani 1 1 d .
H32A H 0.8136 1.0769 0.8070 0.033 Uiso 1 1 calc R
C32A C 0.8713(4) 0.3628(3) 0.6584(2) 0.0363(15) Uani 1 1 d .
H32B H 0.8426 0.3297 0.6818 0.044 Uiso 1 1 calc R
C32B C 1.0969(3) 0.8032(3) 0.7875(2) 0.0242(13) Uani 1 1 d .
H32C H 1.1004 0.8517 0.7986 0.029 Uiso 1 1 calc R
C32C C 0.5370(4) 0.5088(3) 0.9158(3) 0.0418(17) Uani 1 1 d .
H32D H 0.4803 0.5255 0.9216 0.050 Uiso 1 1 calc R
C32D C 0.2979(3) 0.5778(3) 0.5630(2) 0.0255(13) Uani 1 1 d .
H32E H 0.3079 0.5849 0.5230 0.031 Uiso 1 1 calc R
C32E C 0.8244(4) 0.7439(3) 0.5160(2) 0.0329(15) Uani 1 1 d .
H32F H 0.7791 0.7690 0.4885 0.039 Uiso 1 1 calc R
C33 C 0.8159(4) 1.1197(2) 0.8912(3) 0.0323(15) Uani 1 1 d .
H33A H 0.8851 1.1258 0.9077 0.039 Uiso 1 1 calc R
C33A C 0.8776(4) 0.3418(3) 0.5992(3) 0.0466(17) Uani 1 1 d .
H33B H 0.8545 0.2945 0.5836 0.056 Uiso 1 1 calc R
C33B C 1.1510(3) 0.7830(3) 0.7483(2) 0.0286(13) Uani 1 1 d .
H33C H 1.1891 0.8181 0.7319 0.034 Uiso 1 1 calc R
C33C C 0.5435(4) 0.4369(3) 0.9180(3) 0.0523(19) Uani 1 1 d .
H33D H 0.4912 0.4056 0.9254 0.063 Uiso 1 1 calc R
C33D C 0.2375(4) 0.5187(3) 0.5711(3) 0.0316(14) Uani 1 1 d .
H33E H 0.2057 0.4865 0.5367 0.038 Uiso 1 1 calc R
C33E C 0.8635(4) 0.6910(3) 0.4922(3) 0.0403(16) Uani 1 1 d .
H33F H 0.8461 0.6813 0.4484 0.048 Uiso 1 1 calc R
C34 C 0.7587(4) 1.1393(3) 0.9272(3) 0.0361(15) Uani 1 1 d .
H34A H 0.7876 1.1584 0.9686 0.043 Uiso 1 1 calc R
C34A C 0.9163(4) 0.3883(3) 0.5640(3) 0.0404(16) Uani 1 1 d .
H34B H 0.9184 0.3741 0.5234 0.048 Uiso 1 1 calc R
C34B C 1.1500(4) 0.7135(3) 0.7330(2) 0.0316(15) Uani 1 1 d .
H34C H 1.1875 0.7002 0.7066 0.038 Uiso 1 1 calc R
C34C C 0.6230(4) 0.4107(3) 0.9098(3) 0.0444(17) Uani 1 1 d .
H34D H 0.6256 0.3615 0.9104 0.053 Uiso 1 1 calc R
C34D C 0.2229(4) 0.5061(3) 0.6280(3) 0.0330(14) Uani 1 1 d .
H34E H 0.1829 0.4645 0.6339 0.040 Uiso 1 1 calc R
C34E C 0.9267(4) 0.6526(3) 0.5309(3) 0.0387(16) Uani 1 1 d .
H34F H 0.9507 0.6151 0.5143 0.046 Uiso 1 1 calc R
C35 C 0.6595(4) 1.1308(3) 0.9022(2) 0.0341(15) Uani 1 1 d .
H35A H 0.6190 1.1438 0.9265 0.041 Uiso 1 1 calc R
C35A C 0.9524(4) 0.4558(3) 0.5875(3) 0.0357(15) Uani 1 1 d .
H35B H 0.9812 0.4885 0.5638 0.043 Uiso 1 1 calc R
C35B C 1.0934(3) 0.6629(3) 0.7565(2) 0.0273(13) Uani 1 1 d .
H35C H 1.0929 0.6144 0.7468 0.033 Uiso 1 1 calc R
C35C C 0.7003(4) 0.4567(3) 0.9005(2) 0.0315(14) Uani 1 1 d .
H35D H 0.7569 0.4392 0.8957 0.038 Uiso 1 1 calc R
C35D C 0.2671(3) 0.5544(3) 0.6771(2) 0.0281(13) Uani 1 1 d .
H35E H 0.2560 0.5476 0.7169 0.034 Uiso 1 1 calc R
C35E C 0.9553(4) 0.6688(3) 0.5940(3) 0.0330(15) Uani 1 1 d .
H35F H 1.0016 0.6437 0.6208 0.040 Uiso 1 1 calc R
C36 C 0.6173(4) 1.1034(2) 0.8417(2) 0.0259(13) Uani 1 1 d .
H36A H 0.5481 1.0987 0.8252 0.031 Uiso 1 1 calc R
C36A C 0.9464(4) 0.4765(3) 0.6468(2) 0.0322(14) Uani 1 1 d .
H36B H 0.9711 0.5236 0.6624 0.039 Uiso 1 1 calc R
C36B C 1.0381(4) 0.6820(3) 0.7939(2) 0.0236(13) Uani 1 1 d .
H36C H 0.9987 0.6464 0.8089 0.028 Uiso 1 1 calc R
C36C C 0.6948(4) 0.5286(3) 0.8983(2) 0.0272(13) Uani 1 1 d .
H36D H 0.7482 0.5598 0.8920 0.033 Uiso 1 1 calc R
C36D C 0.3278(3) 0.6131(2) 0.6677(2) 0.0231(12) Uani 1 1 d .
H36E H 0.3597 0.6454 0.7021 0.028 Uiso 1 1 calc R
C36E C 0.9171(4) 0.7214(3) 0.6191(3) 0.0290(14) Uani 1 1 d .
H36F H 0.9358 0.7310 0.6629 0.035 Uiso 1 1 calc R
C9S C 0.9741(5) 0.8539(3) 0.4235(3) 0.086(3) Uani 1 1 d .
H9SA H 0.9927 0.8070 0.4332 0.129 Uiso 1 1 calc R
H9SB H 1.0032 0.8730 0.3911 0.129 Uiso 1 1 calc R
H9SC H 0.9026 0.8503 0.4084 0.129 Uiso 1 1 calc R
O5S O 1.0116(4) 0.9029(3) 0.4826(3) 0.118(2) Uani 1 1 d .
C11S C 0.9855(4) 0.9757(3) 0.4698(2) 0.0456(17) Uani 1 1 d .
H11A H 0.9140 0.9725 0.4505 0.055 Uiso 1 1 calc R
H11B H 1.0192 0.9968 0.4398 0.055 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O12 Nd1 O6 75.25(11) . .
O12 Nd1 O10 78.88(11) . .
O6 Nd1 O10 124.73(11) . .
O12 Nd1 O7 125.24(11) . .
O6 Nd1 O7 75.70(11) . .
O10 Nd1 O7 81.10(11) . .
O12 Nd1 O2 85.49(11) . .
O6 Nd1 O2 95.82(11) . .
O10 Nd1 O2 129.80(11) . .
O7 Nd1 O2 142.81(11) . .
O12 Nd1 O1 83.90(11) . .
O6 Nd1 O1 143.74(11) . .
O10 Nd1 O1 78.28(11) . .
O7 Nd1 O1 139.77(11) . .
O2 Nd1 O1 52.63(10) . .
O12 Nd1 O1S 153.17(10) . .
O6 Nd1 O1S 131.49(11) . .
O10 Nd1 O1S 84.80(11) . .
O7 Nd1 O1S 72.09(10) . .
O2 Nd1 O1S 88.86(10) . .
O1 Nd1 O1S 71.95(10) . .
O12 Nd1 O2S 136.33(11) . .
O6 Nd1 O2S 73.60(10) . .
O10 Nd1 O2S 144.66(11) . .
O7 Nd1 O2S 74.69(11) . .
O2 Nd1 O2S 68.22(10) . .
O1 Nd1 O2S 104.34(10) . .
O1S Nd1 O2S 63.57(10) . .
O12 Nd1 C1 87.38(12) . .
O6 Nd1 C1 121.46(13) . .
O10 Nd1 C1 104.92(13) . .
O7 Nd1 C1 147.21(12) . .
O2 Nd1 C1 26.31(11) . .
O1 Nd1 C1 26.70(11) . .
O1S Nd1 C1 76.36(12) . .
O2S Nd1 C1 83.57(12) . .
O5 Nd2 O8 78.45(11) . .
O5 Nd2 O11 74.26(11) . .
O8 Nd2 O11 124.06(11) . .
O5 Nd2 O9 124.33(11) . .
O8 Nd2 O9 81.28(11) . .
O11 Nd2 O9 75.67(11) . .
O5 Nd2 O3 86.52(11) . .
O8 Nd2 O3 129.93(11) . .
O11 Nd2 O3 96.13(11) . .
O9 Nd2 O3 142.52(11) . .
O5 Nd2 O4 82.28(11) . .
O8 Nd2 O4 78.22(11) . .
O11 Nd2 O4 142.04(11) . .
O9 Nd2 O4 141.93(11) . .
O3 Nd2 O4 52.38(10) . .
O5 Nd2 O3S 152.55(10) . .
O8 Nd2 O3S 82.82(11) . .
O11 Nd2 O3S 133.18(10) . .
O9 Nd2 O3S 71.53(10) . .
O3 Nd2 O3S 90.36(10) . .
O4 Nd2 O3S 74.33(10) . .
O5 Nd2 O4S 138.86(11) . .
O8 Nd2 O4S 142.61(11) . .
O11 Nd2 O4S 76.59(10) . .
O9 Nd2 O4S 74.14(10) . .
O3 Nd2 O4S 68.40(11) . .
O4 Nd2 O4S 104.61(10) . .
O3S Nd2 O4S 63.00(10) . .
O5 Nd2 C1A 86.42(12) . .
O8 Nd2 C1A 104.30(13) . .
O11 Nd2 C1A 121.31(13) . .
O9 Nd2 C1A 149.06(12) . .
O3 Nd2 C1A 26.53(11) . .
O4 Nd2 C1A 26.10(11) . .
O3S Nd2 C1A 78.93(12) . .
O4S Nd2 C1A 84.55(12) . .
C1 O1 Nd1 89.7(3) . .
C1S O1S C2S 110.5(4) . .
C1S O1S Nd1 119.9(3) . .
C2S O1S Nd1 115.9(3) . .
C1 O2 Nd1 94.6(3) . .
C3S O2S C4S 110.3(3) . .
C3S O2S Nd1 116.4(3) . .
C4S O2S Nd1 120.4(3) . .
C1A O3 Nd2 94.3(3) . .
C6S O3S C5S 111.3(4) . .
C6S O3S Nd2 116.0(3) . .
C5S O3S Nd2 120.1(3) . .
C1A O4 Nd2 91.1(3) . .
C8S O4S C7S 111.6(4) . .
C8S O4S Nd2 119.2(3) . .
C7S O4S Nd2 117.6(3) . .
C1B O5 Nd2 147.4(3) . .
C1B O6 Nd1 134.6(3) . .
C1C O7 Nd1 137.0(3) . .
C1C O8 Nd2 149.1(3) . .
C1D O9 Nd2 136.2(3) . .
C1D O10 Nd1 150.0(3) . .
C1E O11 Nd2 136.8(3) . .
C1E O12 Nd1 145.1(3) . .
O2 C1 O1 121.4(5) . .
O2 C1 C2 118.5(4) . .
O1 C1 C2 120.1(4) . .
O2 C1 Nd1 59.1(2) . .
O1 C1 Nd1 63.7(2) . .
C2 C1 Nd1 166.8(3) . .
O4 C1A O3 121.0(5) . .
O4 C1A C2A 119.7(4) . .
O3 C1A C2A 119.3(4) . .
O4 C1A Nd2 62.8(3) . .
O3 C1A Nd2 59.2(3) . .
C2A C1A Nd2 169.3(3) . .
O5 C1B O6 123.5(5) . .
O5 C1B C2B 119.0(4) . .
O6 C1B C2B 117.5(4) . .
O7 C1C O8 124.2(5) . .
O7 C1C C2C 116.4(5) . .
O8 C1C C2C 119.4(5) . .
O10 C1D O9 123.8(5) . .
O10 C1D C2D 120.2(4) . .
O9 C1D C2D 116.0(4) . .
O12 C1E O11 123.6(5) . .
O12 C1E C2E 117.3(4) . .
O11 C1E C2E 119.0(4) . .
O1S C1S H1SA 109.5 . .
O1S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
O1S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C21 C2 C11 109.7(4) . .
C21 C2 C31 114.4(4) . .
C11 C2 C31 108.5(4) . .
C21 C2 C1 104.7(4) . .
C11 C2 C1 112.5(4) . .
C31 C2 C1 107.0(4) . .
C11A C2A C21A 110.2(4) . .
C11A C2A C31A 109.4(4) . .
C21A C2A C31A 110.8(4) . .
C11A C2A C1A 107.7(4) . .
C21A C2A C1A 108.3(4) . .
C31A C2A C1A 110.4(4) . .
C11B C2B C21B 111.7(4) . .
C11B C2B C31B 113.0(4) . .
C21B C2B C31B 106.2(4) . .
C11B C2B C1B 108.5(4) . .
C21B C2B C1B 108.2(4) . .
C31B C2B C1B 109.1(4) . .
C11C C2C C31C 110.4(4) . .
C11C C2C C21C 111.6(4) . .
C31C C2C C21C 108.8(4) . .
C11C C2C C1C 104.5(4) . .
C31C C2C C1C 111.6(4) . .
C21C C2C C1C 109.9(4) . .
C31D C2D C11D 110.3(4) . .
C31D C2D C21D 112.4(4) . .
C11D C2D C21D 106.5(4) . .
C31D C2D C1D 106.7(4) . .
C11D C2D C1D 112.6(4) . .
C21D C2D C1D 108.5(4) . .
C21E C2E C31E 111.4(4) . .
C21E C2E C1E 108.2(4) . .
C31E C2E C1E 107.2(4) . .
C21E C2E C11E 106.1(4) . .
C31E C2E C11E 112.6(4) . .
C1E C2E C11E 111.2(4) . .
O1S C2S C3S 107.3(4) . .
O1S C2S H2SA 110.2 . .
C3S C2S H2SA 110.2 . .
O1S C2S H2SB 110.2 . .
C3S C2S H2SB 110.2 . .
H2SA C2S H2SB 108.5 . .
O2S C3S C2S 108.0(4) . .
O2S C3S H3SA 110.1 . .
C2S C3S H3SA 110.1 . .
O2S C3S H3SB 110.1 . .
C2S C3S H3SB 110.1 . .
H3SA C3S H3SB 108.4 . .
O2S C4S H4SA 109.5 . .
O2S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
O2S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
O3S C5S H5SA 109.5 . .
O3S C5S H5SB 109.5 . .
H5SA C5S H5SB 109.5 . .
O3S C5S H5SC 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
O3S C6S C7S 107.3(4) . .
O3S C6S H6SA 110.3 . .
C7S C6S H6SA 110.2 . .
O3S C6S H6SB 110.2 . .
C7S C6S H6SB 110.2 . .
H6SA C6S H6SB 108.5 . .
O4S C7S C6S 107.5(4) . .
O4S C7S H7SA 110.2 . .
C6S C7S H7SA 110.2 . .
O4S C7S H7SB 110.2 . .
C6S C7S H7SB 110.2 . .
H7SA C7S H7SB 108.5 . .
O4S C8S H8SA 109.5 . .
O4S C8S H8SB 109.5 . .
H8SA C8S H8SB 109.5 . .
O4S C8S H8SC 109.5 . .
H8SA C8S H8SC 109.5 . .
H8SB C8S H8SC 109.5 . .
C12 C11 C16 117.6(5) . .
C12 C11 C2 122.6(5) . .
C16 C11 C2 119.4(5) . .
C16A C11A C12A 116.7(5) . .
C16A C11A C2A 122.0(5) . .
C12A C11A C2A 121.2(5) . .
C16B C11B C12B 117.6(5) . .
C16B C11B C2B 123.5(4) . .
C12B C11B C2B 118.8(4) . .
C12C C11C C16C 119.1(6) . .
C12C C11C C2C 118.4(5) . .
C16C C11C C2C 122.6(5) . .
C16D C11D C12D 117.6(5) . .
C16D C11D C2D 121.3(4) . .
C12D C11D C2D 120.7(4) . .
C16E C11E C12E 116.6(5) . .
C16E C11E C2E 124.3(4) . .
C12E C11E C2E 119.1(4) . .
C11 C12 C13 121.5(5) . .
C11 C12 H12A 119.2 . .
C13 C12 H12A 119.2 . .
C13A C12A C11A 122.7(6) . .
C13A C12A H12B 118.6 . .
C11A C12A H12B 118.6 . .
C13B C12B C11B 122.0(5) . .
C13B C12B H12C 119.0 . .
C11B C12B H12C 119.0 . .
C11C C12C C13C 122.0(6) . .
C11C C12C H12D 119.0 . .
C13C C12C H12D 119.0 . .
C13D C12D C11D 121.2(5) . .
C13D C12D H12E 119.4 . .
C11D C12D H12E 119.4 . .
C13E C12E C11E 121.9(5) . .
C13E C12E H12F 119.1 . .
C11E C12E H12F 119.1 . .
C14 C13 C12 120.1(6) . .
C14 C13 H13A 119.9 . .
C12 C13 H13A 119.9 . .
C12A C13A C14A 119.2(6) . .
C12A C13A H13B 120.4 . .
C14A C13A H13B 120.4 . .
C12B C13B C14B 119.1(5) . .
C12B C13B H13C 120.5 . .
C14B C13B H13C 120.5 . .
C14C C13C C12C 117.3(7) . .
C14C C13C H13D 121.4 . .
C12C C13C H13D 121.4 . .
C14D C13D C12D 119.9(5) . .
C14D C13D H13E 120.0 . .
C12D C13D H13E 120.0 . .
C12E C13E C14E 120.5(5) . .
C12E C13E H13F 119.7 . .
C14E C13E H13F 119.7 . .
C15 C14 C13 119.0(6) . .
C15 C14 H14A 120.5 . .
C13 C14 H14A 120.5 . .
C15A C14A C13A 119.4(5) . .
C15A C14A H14B 120.3 . .
C13A C14A H14B 120.3 . .
C15B C14B C13B 119.4(5) . .
C15B C14B H14C 120.3 . .
C13B C14B H14C 120.3 . .
C15C C14C C13C 123.3(7) . .
C15C C14C H14D 118.4 . .
C13C C14C H14D 118.4 . .
C15D C14D C13D 119.5(5) . .
C15D C14D H14E 120.3 . .
C13D C14D H14E 120.3 . .
C15E C14E C13E 119.6(5) . .
C15E C14E H14F 120.2 . .
C13E C14E H14F 120.2 . .
C14 C15 C16 121.4(6) . .
C14 C15 H15A 119.3 . .
C16 C15 H15A 119.3 . .
C14A C15A C16A 120.9(5) . .
C14A C15A H15B 119.5 . .
C16A C15A H15B 119.5 . .
C14B C15B C16B 120.8(5) . .
C14B C15B H15C 119.6 . .
C16B C15B H15C 119.6 . .
C14C C15C C16C 117.9(7) . .
C14C C15C H15D 121.0 . .
C16C C15C H15D 121.1 . .
C14D C15D C16D 120.2(5) . .
C14D C15D H15E 119.9 . .
C16D C15D H15E 119.9 . .
C14E C15E C16E 120.2(5) . .
C14E C15E H15F 119.9 . .
C16E C15E H15F 119.9 . .
C11 C16 C15 120.4(6) . .
C11 C16 H16A 119.8 . .
C15 C16 H16A 119.8 . .
C11A C16A C15A 121.1(6) . .
C11A C16A H16B 119.5 . .
C15A C16A H16B 119.5 . .
C11B C16B C15B 121.1(5) . .
C11B C16B H16C 119.4 . .
C15B C16B H16C 119.4 . .
C11C C16C C15C 120.4(6) . .
C11C C16C H16D 119.8 . .
C15C C16C H16D 119.8 . .
C11D C16D C15D 121.6(5) . .
C11D C16D H16E 119.2 . .
C15D C16D H16E 119.2 . .
C11E C16E C15E 121.2(5) . .
C11E C16E H16F 119.4 . .
C15E C16E H16F 119.4 . .
C26 C21 C22 116.5(5) . .
C26 C21 C2 123.0(5) . .
C22 C21 C2 120.3(5) . .
C22A C21A C26A 118.6(5) . .
C22A C21A C2A 119.1(5) . .
C26A C21A C2A 122.1(5) . .
C22B C21B C26B 117.6(5) . .
C22B C21B C2B 123.4(4) . .
C26B C21B C2B 119.0(4) . .
C22C C21C C26C 117.7(5) . .
C22C C21C C2C 124.1(5) . .
C26C C21C C2C 118.1(5) . .
C26D C21D C22D 116.6(5) . .
C26D C21D C2D 123.8(4) . .
C22D C21D C2D 119.5(4) . .
C26E C21E C22E 117.5(5) . .
C26E C21E C2E 123.6(4) . .
C22E C21E C2E 118.8(5) . .
C23 C22 C21 122.5(5) . .
C23 C22 H22A 118.8 . .
C21 C22 H22A 118.8 . .
C21A C22A C23A 121.1(5) . .
C21A C22A H22B 119.4 . .
C23A C22A H22B 119.4 . .
C21B C22B C23B 120.9(5) . .
C21B C22B H22C 119.6 . .
C23B C22B H22C 119.6 . .
C23C C22C C21C 122.0(6) . .
C23C C22C H22D 119.0 . .
C21C C22C H22D 119.0 . .
C21D C22D C23D 121.9(5) . .
C21D C22D H22E 119.1 . .
C23D C22D H22E 119.1 . .
C23E C22E C21E 121.5(5) . .
C23E C22E H22F 119.3 . .
C21E C22E H22F 119.3 . .
C24 C23 C22 120.6(5) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C24A C23A C22A 119.9(6) . .
C24A C23A H23B 120.1 . .
C22A C23A H23B 120.1 . .
C24B C23B C22B 120.7(5) . .
C24B C23B H23C 119.7 . .
C22B C23B H23C 119.7 . .
C22C C23C C24C 119.3(6) . .
C22C C23C H23D 120.3 . .
C24C C23C H23D 120.3 . .
C24D C23D C22D 120.6(5) . .
C24D C23D H23E 119.7 . .
C22D C23D H23E 119.7 . .
C22E C23E C24E 120.2(5) . .
C22E C23E H23F 119.9 . .
C24E C23E H23F 119.9 . .
C23 C24 C25 118.9(6) . .
C23 C24 H24A 120.6 . .
C25 C24 H24A 120.6 . .
C23A C24A C25A 119.5(6) . .
C23A C24A H24B 120.3 . .
C25A C24A H24B 120.3 . .
C23B C24B C25B 119.7(5) . .
C23B C24B H24C 120.1 . .
C25B C24B H24C 120.1 . .
C25C C24C C23C 121.2(6) . .
C25C C24C H24D 119.4 . .
C23C C24C H24D 119.4 . .
C25D C24D C23D 117.8(5) . .
C25D C24D H24E 121.1 . .
C23D C24D H24E 121.1 . .
C25E C24E C23E 118.8(5) . .
C25E C24E H24F 120.6 . .
C23E C24E H24F 120.6 . .
C24 C25 C26 121.2(6) . .
C24 C25 H25A 119.4 . .
C26 C25 H25A 119.4 . .
C24A C25A C26A 120.6(6) . .
C24A C25A H25B 119.7 . .
C26A C25A H25B 119.7 . .
C26B C25B C24B 119.8(5) . .
C26B C25B H25C 120.1 . .
C24B C25B H25C 120.1 . .
C24C C25C C26C 119.5(6) . .
C24C C25C H25D 120.3 . .
C26C C25C H25D 120.3 . .
C24D C25D C26D 121.5(5) . .
C24D C25D H25E 119.2 . .
C26D C25D H25E 119.2 . .
C24E C25E C26E 120.9(5) . .
C24E C25E H25F 119.6 . .
C26E C25E H25F 119.6 . .
C21 C26 C25 120.2(5) . .
C21 C26 H26A 119.9 . .
C25 C26 H26A 119.9 . .
C25A C26A C21A 120.3(5) . .
C25A C26A H26B 119.9 . .
C21A C26A H26B 119.9 . .
C25B C26B C21B 121.3(5) . .
C25B C26B H26C 119.3 . .
C21B C26B H26C 119.3 . .
C21C C26C C25C 120.2(6) . .
C21C C26C H26D 119.9 . .
C25C C26C H26D 119.9 . .
C21D C26D C25D 121.5(5) . .
C21D C26D H26E 119.3 . .
C25D C26D H26E 119.3 . .
C25E C26E C21E 121.2(5) . .
C25E C26E H26F 119.4 . .
C21E C26E H26F 119.4 . .
C36 C31 C32 117.5(5) . .
C36 C31 C2 122.3(5) . .
C32 C31 C2 120.2(5) . .
C32A C31A C36A 116.5(5) . .
C32A C31A C2A 122.1(5) . .
C36A C31A C2A 121.4(5) . .
C32B C31B C36B 117.3(5) . .
C32B C31B C2B 123.8(4) . .
C36B C31B C2B 118.9(4) . .
C32C C31C C36C 117.1(5) . .
C32C C31C C2C 123.4(5) . .
C36C C31C C2C 119.4(5) . .
C32D C31D C36D 116.5(5) . .
C32D C31D C2D 124.8(4) . .
C36D C31D C2D 118.6(4) . .
C32E C31E C36E 117.5(5) . .
C32E C31E C2E 123.3(5) . .
C36E C31E C2E 119.1(4) . .
C33 C32 C31 120.9(5) . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C31A C32A C33A 121.4(5) . .
C31A C32A H32B 119.3 . .
C33A C32A H32B 119.3 . .
C31B C32B C33B 120.6(5) . .
C31B C32B H32C 119.7 . .
C33B C32B H32C 119.7 . .
C31C C32C C33C 121.1(5) . .
C31C C32C H32D 119.4 . .
C33C C32C H32D 119.4 . .
C31D C32D C33D 122.1(5) . .
C31D C32D H32E 118.9 . .
C33D C32D H32E 118.9 . .
C33E C32E C31E 120.7(5) . .
C33E C32E H32F 119.6 . .
C31E C32E H32F 119.6 . .
C34 C33 C32 120.5(5) . .
C34 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
C34A C33A C32A 120.8(6) . .
C34A C33A H33B 119.6 . .
C32A C33A H33B 119.6 . .
C34B C33B C32B 121.2(5) . .
C34B C33B H33C 119.4 . .
C32B C33B H33C 119.4 . .
C34C C33C C32C 121.5(6) . .
C34C C33C H33D 119.2 . .
C32C C33C H33D 119.2 . .
C34D C33D C32D 120.6(5) . .
C34D C33D H33E 119.7 . .
C32D C33D H33E 119.7 . .
C34E C33E C32E 120.9(5) . .
C34E C33E H33F 119.5 . .
C32E C33E H33F 119.5 . .
C35 C34 C33 118.6(5) . .
C35 C34 H34A 120.7 . .
C33 C34 H34A 120.7 . .
C33A C34A C35A 119.3(5) . .
C33A C34A H34B 120.3 . .
C35A C34A H34B 120.3 . .
C33B C34B C35B 118.8(5) . .
C33B C34B H34C 120.6 . .
C35B C34B H34C 120.6 . .
C33C C34C C35C 119.2(5) . .
C33C C34C H34D 120.4 . .
C35C C34C H34D 120.4 . .
C33D C34D C35D 119.0(5) . .
C33D C34D H34E 120.5 . .
C35D C34D H34E 120.5 . .
C33E C34E C35E 119.5(5) . .
C33E C34E H34F 120.2 . .
C35E C34E H34F 120.3 . .
C34 C35 C36 120.8(5) . .
C34 C35 H35A 119.6 . .
C36 C35 H35A 119.6 . .
C34A C35A C36A 119.7(5) . .
C34A C35A H35B 120.2 . .
C36A C35A H35B 120.2 . .
C36B C35B C34B 120.6(5) . .
C36B C35B H35C 119.7 . .
C34B C35B H35C 119.7 . .
C34C C35C C36C 120.0(5) . .
C34C C35C H35D 120.0 . .
C36C C35C H35D 120.0 . .
C36D C35D C34D 119.1(5) . .
C36D C35D H35E 120.5 . .
C34D C35D H35E 120.5 . .
C34E C35E C36E 120.6(5) . .
C34E C35E H35F 119.7 . .
C36E C35E H35F 119.7 . .
C31 C36 C35 121.7(5) . .
C31 C36 H36A 119.2 . .
C35 C36 H36A 119.2 . .
C31A C36A C35A 122.3(5) . .
C31A C36A H36B 118.9 . .
C35A C36A H36B 118.9 . .
C35B C36B C31B 121.5(5) . .
C35B C36B H36C 119.3 . .
C31B C36B H36C 119.3 . .
C35C C36C C31C 121.1(5) . .
C35C C36C H36D 119.4 . .
C31C C36C H36D 119.4 . .
C35D C36D C31D 122.6(5) . .
C35D C36D H36E 118.7 . .
C31D C36D H36E 118.7 . .
C35E C36E C31E 120.6(5) . .
C35E C36E H36F 119.7 . .
C31E C36E H36F 119.7 . .
O5S C9S H9SA 109.5 . .
O5S C9S H9SB 109.5 . .
H9SA C9S H9SB 109.5 . .
O5S C9S H9SC 109.5 . .
H9SA C9S H9SC 109.5 . .
H9SB C9S H9SC 109.5 . .
C11S O5S C9S 111.3(5) . .
O5S C11S C11S 112.1(6) . 2_776
O5S C11S H11A 109.2 . .
C11S C11S H11A 109.2 2_776 .
O5S C11S H11B 109.2 . .
C11S C11S H11B 109.2 2_776 .
H11A C11S H11B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O12 2.362(3) .
Nd1 O6 2.383(3) .
Nd1 O10 2.389(3) .
Nd1 O7 2.417(3) .
Nd1 O2 2.432(3) .
Nd1 O1 2.532(3) .
Nd1 O1S 2.567(3) .
Nd1 O2S 2.609(3) .
Nd1 C1 2.825(5) .
Nd2 O5 2.362(3) .
Nd2 O8 2.361(3) .
Nd2 O11 2.393(3) .
Nd2 O9 2.437(3) .
Nd2 O3 2.438(3) .
Nd2 O4 2.518(3) .
Nd2 O3S 2.583(3) .
Nd2 O4S 2.599(3) .
Nd2 C1A 2.831(5) .
O1 C1 1.269(5) .
O1S C1S 1.413(5) .
O1S C2S 1.434(5) .
O2 C1 1.256(5) .
O2S C3S 1.426(5) .
O2S C4S 1.429(5) .
O3 C1A 1.268(5) .
O3S C6S 1.414(5) .
O3S C5S 1.438(5) .
O4 C1A 1.246(5) .
O4S C8S 1.436(5) .
O4S C7S 1.432(5) .
O5 C1B 1.263(5) .
O6 C1B 1.273(5) .
O7 C1C 1.259(6) .
O8 C1C 1.274(6) .
O9 C1D 1.259(5) .
O10 C1D 1.254(5) .
O11 C1E 1.262(5) .
O12 C1E 1.271(5) .
C1 C2 1.576(6) .
C1A C2A 1.568(6) .
C1B C2B 1.555(6) .
C1C C2C 1.589(7) .
C1D C2D 1.575(6) .
C1E C2E 1.551(6) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2 C21 1.538(7) .
C2 C11 1.548(7) .
C2 C31 1.544(6) .
C2A C11A 1.545(6) .
C2A C21A 1.544(7) .
C2A C31A 1.555(6) .
C2B C11B 1.544(6) .
C2B C21B 1.548(6) .
C2B C31B 1.552(6) .
C2C C11C 1.540(7) .
C2C C31C 1.557(6) .
C2C C21C 1.559(7) .
C2D C31D 1.522(6) .
C2D C11D 1.532(6) .
C2D C21D 1.550(6) .
C2E C21E 1.542(6) .
C2E C31E 1.556(6) .
C2E C11E 1.560(6) .
C2S C3S 1.505(6) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
C6S C7S 1.509(6) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
C11 C12 1.370(7) .
C11 C16 1.385(7) .
C11A C16A 1.374(6) .
C11A C12A 1.396(7) .
C11B C16B 1.377(6) .
C11B C12B 1.400(6) .
C11C C12C 1.377(7) .
C11C C16C 1.383(7) .
C11D C16D 1.386(6) .
C11D C12D 1.395(6) .
C11E C16E 1.389(6) .
C11E C12E 1.399(6) .
C12 C13 1.400(6) .
C12 H12A 0.9500 .
C12A C13A 1.364(7) .
C12A H12B 0.9500 .
C12B C13B 1.368(6) .
C12B H12C 0.9500 .
C12C C13C 1.388(7) .
C12C H12D 0.9500 .
C12D C13D 1.393(6) .
C12D H12E 0.9500 .
C12E C13E 1.368(6) .
C12E H12F 0.9500 .
C13 C14 1.370(7) .
C13 H13A 0.9500 .
C13A C14A 1.388(7) .
C13A H13B 0.9500 .
C13B C14B 1.404(6) .
C13B H13C 0.9500 .
C13C C14C 1.382(8) .
C13C H13D 0.9500 .
C13D C14D 1.388(7) .
C13D H13E 0.9500 .
C13E C14E 1.386(6) .
C13E H13F 0.9500 .
C14 C15 1.351(8) .
C14 H14A 0.9500 .
C14A C15A 1.354(7) .
C14A H14B 0.9500 .
C14B C15B 1.367(6) .
C14B H14C 0.9500 .
C14C C15C 1.364(9) .
C14C H14D 0.9500 .
C14D C15D 1.377(7) .
C14D H14E 0.9500 .
C14E C15E 1.349(6) .
C14E H14F 0.9500 .
C15 C16 1.399(7) .
C15 H15A 0.9500 .
C15A C16A 1.391(7) .
C15A H15B 0.9500 .
C15B C16B 1.381(6) .
C15B H15C 0.9500 .
C15C C16C 1.413(8) .
C15C H15D 0.9500 .
C15D C16D 1.388(6) .
C15D H15E 0.9500 .
C15E C16E 1.414(6) .
C15E H15F 0.9500 .
C16 H16A 0.9500 .
C16A H16B 0.9500 .
C16B H16C 0.9500 .
C16C H16D 0.9500 .
C16D H16E 0.9500 .
C16E H16F 0.9500 .
C21 C26 1.393(6) .
C21 C22 1.400(6) .
C21A C22A 1.374(6) .
C21A C26A 1.383(6) .
C21B C22B 1.385(6) .
C21B C26B 1.401(6) .
C21C C22C 1.382(7) .
C21C C26C 1.395(7) .
C21D C26D 1.383(6) .
C21D C22D 1.385(6) .
C21E C26E 1.381(6) .
C21E C22E 1.398(6) .
C22 C23 1.372(7) .
C22 H22A 0.9500 .
C22A C23A 1.383(7) .
C22A H22B 0.9500 .
C22B C23B 1.394(6) .
C22B H22C 0.9500 .
C22C C23C 1.363(7) .
C22C H22D 0.9500 .
C22D C23D 1.402(6) .
C22D H22E 0.9500 .
C22E C23E 1.365(6) .
C22E H22F 0.9500 .
C23 C24 1.364(7) .
C23 H23A 0.9500 .
C23A C24A 1.371(7) .
C23A H23B 0.9500 .
C23B C24B 1.364(6) .
C23B H23C 0.9500 .
C23C C24C 1.373(8) .
C23C H23D 0.9500 .
C23D C24D 1.377(7) .
C23D H23E 0.9500 .
C23E C24E 1.398(7) .
C23E H23F 0.9500 .
C24 C25 1.373(7) .
C24 H24A 0.9500 .
C24A C25A 1.375(7) .
C24A H24B 0.9500 .
C24B C25B 1.386(6) .
C24B H24C 0.9500 .
C24C C25C 1.355(8) .
C24C H24D 0.9500 .
C24D C25D 1.374(6) .
C24D H24E 0.9500 .
C24E C25E 1.368(6) .
C24E H24F 0.9500 .
C25 C26 1.405(7) .
C25 H25A 0.9500 .
C25A C26A 1.379(6) .
C25A H25B 0.9500 .
C25B C26B 1.383(6) .
C25B H25C 0.9500 .
C25C C26C 1.399(7) .
C25C H25D 0.9500 .
C25D C26D 1.393(6) .
C25D H25E 0.9500 .
C25E C26E 1.381(6) .
C25E H25F 0.9500 .
C26 H26A 0.9500 .
C26A H26B 0.9500 .
C26B H26C 0.9500 .
C26C H26D 0.9500 .
C26D H26E 0.9500 .
C26E H26F 0.9500 .
C31 C36 1.362(6) .
C31 C32 1.390(6) .
C31A C32A 1.383(6) .
C31A C36A 1.380(6) .
C31B C32B 1.385(6) .
C31B C36B 1.407(6) .
C31C C32C 1.376(7) .
C31C C36C 1.416(6) .
C31D C32D 1.366(6) .
C31D C36D 1.377(6) .
C31E C32E 1.398(6) .
C31E C36E 1.403(6) .
C32 C33 1.387(6) .
C32 H32A 0.9500 .
C32A C33A 1.405(6) .
C32A H32B 0.9500 .
C32B C33B 1.399(6) .
C32B H32C 0.9500 .
C32C C33C 1.394(7) .
C32C H32D 0.9500 .
C32D C33D 1.378(6) .
C32D H32E 0.9500 .
C32E C33E 1.386(7) .
C32E H32F 0.9500 .
C33 C34 1.374(7) .
C33 H33A 0.9500 .
C33A C34A 1.358(7) .
C33A H33B 0.9500 .
C33B C34B 1.368(6) .
C33B H33C 0.9500 .
C33C C34C 1.358(7) .
C33C H33D 0.9500 .
C33D C34D 1.362(6) .
C33D H33E 0.9500 .
C33E C34E 1.368(7) .
C33E H33F 0.9500 .
C34 C35 1.364(7) .
C34 H34A 0.9500 .
C34A C35A 1.371(7) .
C34A H34B 0.9500 .
C34B C35B 1.383(6) .
C34B H34C 0.9500 .
C34C C35C 1.385(7) .
C34C H34D 0.9500 .
C34D C35D 1.379(6) .
C34D H34E 0.9500 .
C34E C35E 1.373(7) .
C34E H34F 0.9500 .
C35 C36 1.383(6) .
C35 H35A 0.9500 .
C35A C36A 1.404(6) .
C35A H35B 0.9500 .
C35B C36B 1.373(6) .
C35B H35C 0.9500 .
C35C C36C 1.392(6) .
C35C H35D 0.9500 .
C35D C36D 1.383(6) .
C35D H35E 0.9500 .
C35E C36E 1.389(6) .
C35E H35F 0.9500 .
C36 H36A 0.9500 .
C36A H36B 0.9500 .
C36B H36C 0.9500 .
C36C H36D 0.9500 .
C36D H36E 0.9500 .
C36E H36F 0.9500 .
C9S O5S 1.537(8) .
C9S H9SA 0.9800 .
C9S H9SB 0.9800 .
C9S H9SC 0.9800 .
O5S C11S 1.502(7) .
C11S C11S 1.554(10) 2_776
C11S H11A 0.9900 .
C11S H11B 0.9900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 905 314 ' '
