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#$Date: 2022-01-18 10:32:00 +0200 (Tue, 18 Jan 2022) $
#$Revision: 272094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566001.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_1566001
loop_
_publ_author_name
'Bardonov, Daniil A.'
'Komarov, Pavel D.'
'Sadrtdinova, Guzelia I.'
'Besprozvannyh, Viktoria K.'
'Lyssenko, Konstantin A.'
'Gudovannyy, Alexei O.'
'Nifant'ev, Ilya E.'
'Minyaev, Mikhail E.'
'Roitershtein, Dmitrii M.'
_publ_section_title
;
 Cyclopentadienyl lanthanide borohydrides derived from the unsubstituted
 cyclopentadienyl ligand. Unprecedented structural diversity and
 ε-caprolactone polymerization
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120638
_journal_paper_doi               10.1016/j.ica.2021.120638
_journal_volume                  529
_journal_year                    2022
_chemical_formula_moiety
'C20 H40 Na O8, C17 H33 B Nd O6, 2(C10 H18 B2 Nd)'
_chemical_formula_sum            'C57 H109 B5 Na Nd3 O14'
_chemical_formula_weight         1528.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.12(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.668(10)
_cell_length_b                   13.072(6)
_cell_length_c                   25.51(2)
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.42
_cell_volume                     6882(7)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019), PLATON (Spek, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.751
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.073
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         15760
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0458P)²+58.2178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10779
_reflns_number_total             15760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2022-529-120638.cif
_cod_data_source_block           6Nd
_cod_original_cell_volume        6882(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1566001
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.528
_shelx_estimated_absorpt_t_max   0.755
loop_
_space_group_symop_operation_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.64069(2) 0.24354(2) 0.27301(2) 0.01909(9) Uani 1 1 d . . . . .
O1S O 0.6352(2) 0.2542(3) 0.16665(17) 0.0245(10) Uani 1 1 d . . . . .
O2S O 0.6481(2) 0.0738(3) 0.21445(17) 0.0216(10) Uani 1 1 d . . . . .
O3S O 0.6554(2) 0.0583(3) 0.31924(18) 0.0220(10) Uani 1 1 d . . . . .
O4S O 0.6719(2) 0.2321(3) 0.37453(17) 0.0241(10) Uani 1 1 d . . . . .
O5S O 0.6564(2) 0.4158(3) 0.32936(18) 0.0244(10) Uani 1 1 d . . . . .
O6S O 0.6437(2) 0.4235(3) 0.22514(17) 0.0214(10) Uani 1 1 d . . . . .
B1 B 0.7713(3) 0.2442(5) 0.2670(3) 0.0233(15) Uani 1 1 d . . . . .
H1BA H 0.751163 0.243467 0.227220 0.05(3) Uiso 1 1 d R . . . .
H1BB H 0.822393 0.244697 0.258780 0.029(19) Uiso 1 1 d R . . . .
H1BC H 0.754833 0.303297 0.287780 0.04(2) Uiso 1 1 d R . . . .
H1BD H 0.753883 0.172557 0.283230 0.05(3) Uiso 1 1 d R . . . .
C1 C 0.5151(4) 0.1853(8) 0.2424(4) 0.052(2) Uani 1 1 d . . . . .
H1A H 0.502783 0.140152 0.211823 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5223(4) 0.1539(7) 0.2936(5) 0.057(3) Uani 1 1 d . . . . .
H2A H 0.516233 0.082278 0.306265 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5249(4) 0.2411(10) 0.3251(3) 0.059(3) Uani 1 1 d . . . . .
H3A H 0.520940 0.242965 0.363999 0.071 Uiso 1 1 calc R U . . .
C4 C 0.5191(4) 0.3237(7) 0.2914(5) 0.058(3) Uani 1 1 d . . . . .
H4A H 0.510598 0.395755 0.302229 0.069 Uiso 1 1 calc R U . . .
C5 C 0.5138(4) 0.2885(8) 0.2417(4) 0.052(2) Uani 1 1 d . . . . .
H5A H 0.500253 0.330817 0.210365 0.062 Uiso 1 1 calc R U . . .
C1S C 0.6569(4) 0.1682(5) 0.1369(3) 0.0290(16) Uani 1 1 d . . . . .
H1SA H 0.704837 0.164013 0.139307 0.035 Uiso 1 1 calc R U . . .
H1SB H 0.642201 0.174959 0.099452 0.035 Uiso 1 1 calc R U . . .
C2S C 0.6281(4) 0.0750(5) 0.1603(3) 0.0284(15) Uani 1 1 d . . . . .
H2SA H 0.580188 0.077488 0.155944 0.034 Uiso 1 1 calc R U . . .
H2SB H 0.643334 0.012598 0.142776 0.034 Uiso 1 1 calc R U . . .
C3S C 0.6349(3) -0.0238(5) 0.2377(3) 0.0259(15) Uani 1 1 d . . . . .
H3SA H 0.647714 -0.080104 0.214484 0.031 Uiso 1 1 calc R U . . .
H3SB H 0.588062 -0.030518 0.243453 0.031 Uiso 1 1 calc R U . . .
C4S C 0.6733(4) -0.0280(5) 0.2887(3) 0.0279(15) Uani 1 1 d . . . . .
H4SA H 0.664152 -0.092290 0.307375 0.033 Uiso 1 1 calc R U . . .
H4SB H 0.720236 -0.025611 0.282643 0.033 Uiso 1 1 calc R U . . .
C5S C 0.6869(4) 0.0532(5) 0.3705(3) 0.0308(17) Uani 1 1 d . . . . .
H5SA H 0.734358 0.060857 0.368170 0.037 Uiso 1 1 calc R U . . .
H5SB H 0.678240 -0.013581 0.386938 0.037 Uiso 1 1 calc R U . . .
C6S C 0.6607(4) 0.1384(5) 0.4024(3) 0.0310(16) Uani 1 1 d . . . . .
H6SA H 0.613813 0.128666 0.406623 0.037 Uiso 1 1 calc R U . . .
H6SB H 0.683201 0.140337 0.437699 0.037 Uiso 1 1 calc R U . . .
C7S C 0.6630(4) 0.3205(6) 0.4078(3) 0.0328(17) Uani 1 1 d . . . . .
H7SA H 0.686805 0.311106 0.442200 0.039 Uiso 1 1 calc R U . . .
H7SB H 0.616464 0.329992 0.413841 0.039 Uiso 1 1 calc R U . . .
C8S C 0.6887(4) 0.4115(5) 0.3799(3) 0.0304(16) Uani 1 1 d . . . . .
H8SA H 0.680422 0.474832 0.399792 0.036 Uiso 1 1 calc R U . . .
H8SB H 0.736030 0.404692 0.376697 0.036 Uiso 1 1 calc R U . . .
C9S C 0.6695(3) 0.5119(5) 0.3040(3) 0.0277(16) Uani 1 1 d . . . . .
H9SA H 0.716001 0.516791 0.296713 0.033 Uiso 1 1 calc R U . . .
H9SB H 0.658486 0.569955 0.326815 0.033 Uiso 1 1 calc R U . . .
C10S C 0.6288(3) 0.5144(5) 0.2542(3) 0.0276(16) Uani 1 1 d . . . . .
H10A H 0.582342 0.515522 0.261679 0.033 Uiso 1 1 calc R U . . .
H10B H 0.638638 0.576311 0.233738 0.033 Uiso 1 1 calc R U . . .
C11S C 0.6216(4) 0.4321(5) 0.1711(3) 0.0305(16) Uani 1 1 d . . . . .
H11A H 0.634237 0.499145 0.156862 0.037 Uiso 1 1 calc R U . . .
H11B H 0.573772 0.426232 0.167604 0.037 Uiso 1 1 calc R U . . .
C12S C 0.6520(4) 0.3481(5) 0.1422(3) 0.0296(16) Uani 1 1 d . . . . .
H12A H 0.635851 0.348381 0.104949 0.036 Uiso 1 1 calc R U . . .
H12B H 0.699609 0.356624 0.143670 0.036 Uiso 1 1 calc R U . . .
Nd2 Nd 0.88338(2) 0.23510(3) 0.50853(2) 0.02455(10) Uani 1 1 d . . . . .
B2 B 0.8537(6) 0.4192(7) 0.4691(4) 0.051(3) Uani 1 1 d . . . . .
H2BA H 0.898270 0.381014 0.459420 0.061 Uiso 1 1 d R U . . .
H2BB H 0.838030 0.500384 0.452050 0.061 Uiso 1 1 d R U . . .
H2BC H 0.848970 0.415994 0.514430 0.061 Uiso 1 1 d R U . . .
H2BD H 0.820100 0.351514 0.452290 0.061 Uiso 1 1 d R U . . .
B3 B 0.7743(5) 0.1892(7) 0.5546(4) 0.043(2) Uani 1 1 d . . . . .
H3BA H 0.733608 0.163106 0.579308 0.051 Uiso 1 1 d R U . . .
H3BB H 0.810108 0.125236 0.557308 0.051 Uiso 1 1 d R U . . .
H3BC H 0.796627 0.257616 0.577408 0.051 Uiso 1 1 d R U . . .
H3BD H 0.770418 0.198336 0.515758 0.051 Uiso 1 1 d R U . . .
C6 C 0.9438(4) 0.3251(7) 0.5962(3) 0.044(2) Uani 1 1 d . . . . .
H6A H 0.926452 0.384815 0.615615 0.053 Uiso 1 1 calc R U . . .
C7 C 0.9354(4) 0.2227(7) 0.6098(3) 0.048(2) Uani 1 1 d . . . . .
H7A H 0.912208 0.197630 0.640695 0.057 Uiso 1 1 calc R U . . .
C8 C 0.9771(5) 0.1643(7) 0.5804(3) 0.044(2) Uani 1 1 d . . . . .
H8A H 0.987885 0.090578 0.586800 0.053 Uiso 1 1 calc R U . . .
C9 C 1.0104(4) 0.2298(6) 0.5479(3) 0.0390(18) Uani 1 1 d . . . . .
H9A H 1.048705 0.210686 0.527636 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9900(4) 0.3312(6) 0.5583(3) 0.0384(19) Uani 1 1 d . . . . .
H10C H 1.011015 0.395253 0.546200 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8445(4) 0.0715(5) 0.4457(3) 0.0317(17) Uani 1 1 d . . . . .
H12C H 0.805276 0.028377 0.450478 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8478(4) 0.1547(5) 0.4105(3) 0.0276(15) Uani 1 1 d . . . . .
H11C H 0.811352 0.179813 0.386476 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9077(4) 0.0469(6) 0.4639(3) 0.040(2) Uani 1 1 d . . . . .
H13C H 0.920677 -0.016471 0.483766 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9506(4) 0.1140(7) 0.4400(3) 0.043(2) Uani 1 1 d . . . . .
H14C H 0.998736 0.106214 0.440481 0.051 Uiso 1 1 calc R U . . .
C15 C 0.9136(4) 0.1808(6) 0.4071(3) 0.0347(18) Uani 1 1 d . . . . .
H15C H 0.931244 0.228009 0.380533 0.042 Uiso 1 1 calc R U . . .
Nd3 Nd 0.46759(3) 0.25495(8) 0.57922(3) 0.02433(18) Uani 0.909(4) 1 d . . P A 1
Nd3' Nd 0.4782(3) 0.2238(7) 0.5909(3) 0.02433(18) Uani 0.091(4) 1 d . . P A 2
B4 B 0.3400(5) 0.2284(10) 0.5837(5) 0.054(3) Uani 1 1 d . . . . .
B5 B 0.4759(7) 0.4513(8) 0.6043(5) 0.061(3) Uani 1 1 d . . . . .
H5BA H 0.532070 0.419406 0.614284 0.073 Uiso 1 1 d R U . A .
H5BB H 0.469911 0.408526 0.644624 0.073 Uiso 1 1 d R U . . .
H5BC H 0.481741 0.533936 0.613924 0.073 Uiso 1 1 d R U . . .
H5BD H 0.442631 0.440396 0.564644 0.073 Uiso 1 1 d R U . . .
C16 C 0.5719(5) 0.1617(9) 0.6289(4) 0.066(3) Uani 1 1 d . . . . .
H16C H 0.616639 0.159905 0.615925 0.079 Uiso 1 1 calc R U . A 1
C17 C 0.5491(6) 0.2335(9) 0.6666(4) 0.069(3) Uani 1 1 d . . . . .
H17C H 0.575238 0.289084 0.684378 0.083 Uiso 1 1 calc R U . A 1
C18 C 0.4899(6) 0.1961(8) 0.6817(4) 0.061(3) Uani 1 1 d . . . . .
H18C H 0.465977 0.223040 0.711860 0.073 Uiso 1 1 calc R U . A 1
C19 C 0.4747(4) 0.1046(7) 0.6546(4) 0.050(2) Uani 1 1 d . . . . .
H19C H 0.438672 0.056983 0.662652 0.059 Uiso 1 1 calc R U . A 1
C20 C 0.5249(5) 0.0821(7) 0.6221(4) 0.055(3) Uani 1 1 d . . . . .
H20H H 0.531153 0.015929 0.603390 0.066 Uiso 1 1 calc R U . A 1
C101 C 0.468680 0.280140 0.475510 0.097 Uani 0.6015 1 d . . P A 1
H10D H 0.433891 0.314882 0.453298 0.117 Uiso 0.60(7) 1 calc R U P A 1
C102 C 0.472880 0.173030 0.484340 0.064 Uani 0.6015 1 d . . P A 1
H10E H 0.441663 0.121269 0.468987 0.077 Uiso 0.60(7) 1 calc R U P A 1
C103 C 0.536350 0.150780 0.505350 0.068 Uani 0.6015 1 d . . P A 1
H10F H 0.555396 0.080820 0.509951 0.082 Uiso 0.60(7) 1 calc R U P A 1
C104 C 0.571380 0.244140 0.509510 0.105 Uani 0.6015 1 d . . P A 1
H10G H 0.618552 0.251266 0.519772 0.126 Uiso 0.60(7) 1 calc R U P A 1
C105 C 0.529550 0.324090 0.491070 0.097 Uani 0.6015 1 d . . P A 1
H10H H 0.542854 0.396301 0.484468 0.117 Uiso 0.60(7) 1 calc R U P A 1
Na1 Na 0.78898(14) 0.7184(2) 0.65150(12) 0.0362(7) Uani 1 1 d . . . . .
O7S O 0.8980(3) 0.6107(4) 0.6301(3) 0.0506(16) Uani 1 1 d . . . . .
O8S O 0.8463(3) 0.7497(4) 0.5543(2) 0.0532(17) Uani 1 1 d . . . . .
O9S O 0.7268(3) 0.8338(4) 0.5783(2) 0.0447(15) Uani 1 1 d . . . . .
O10S O 0.6841(3) 0.8210(4) 0.6801(2) 0.0453(14) Uani 1 1 d . . . . .
O11S O 0.7345(3) 0.6709(5) 0.7469(2) 0.0552(17) Uani 1 1 d . . . . .
O12S O 0.8585(3) 0.6174(4) 0.7308(2) 0.0502(16) Uani 1 1 d . . . . .
O13S O 0.8449(3) 0.8654(4) 0.6768(2) 0.0431(14) Uani 1 1 d . . . . .
O14S O 0.7355(3) 0.5801(4) 0.6145(3) 0.0548(17) Uani 1 1 d . . . . .
C13S C 0.9260(5) 0.6306(7) 0.5799(5) 0.075(4) Uani 1 1 d . . . . .
H13A H 0.950116 0.569819 0.568511 0.090 Uiso 1 1 calc R U . . .
H13B H 0.956478 0.689023 0.583235 0.090 Uiso 1 1 calc R U . . .
C14S C 0.8720(6) 0.6547(7) 0.5410(4) 0.069(3) Uani 1 1 d . . . . .
H14A H 0.888208 0.657480 0.505169 0.082 Uiso 1 1 calc R U . . .
H14B H 0.838156 0.601184 0.541617 0.082 Uiso 1 1 calc R U . . .
C15S C 0.7996(5) 0.7862(8) 0.5151(3) 0.061(3) Uani 1 1 d . . . . .
H15A H 0.770083 0.729926 0.503625 0.073 Uiso 1 1 calc R U . . .
H15B H 0.822063 0.810647 0.484100 0.073 Uiso 1 1 calc R U . . .
C16S C 0.7619(6) 0.8710(7) 0.5370(4) 0.064(3) Uani 1 1 d . . . . .
H16A H 0.791656 0.925962 0.549912 0.077 Uiso 1 1 calc R U . . .
H16B H 0.731894 0.899988 0.509310 0.077 Uiso 1 1 calc R U . . .
C17S C 0.6868(5) 0.9106(6) 0.6005(4) 0.057(3) Uani 1 1 d . . . . .
H17A H 0.659643 0.944508 0.572508 0.068 Uiso 1 1 calc R U . . .
H17B H 0.714256 0.963198 0.618729 0.068 Uiso 1 1 calc R U . . .
C18S C 0.6448(4) 0.8594(7) 0.6387(4) 0.052(2) Uani 1 1 d . . . . .
H18A H 0.613598 0.909250 0.652033 0.063 Uiso 1 1 calc R U . . .
H18B H 0.620078 0.803105 0.621108 0.063 Uiso 1 1 calc R U . . .
C19S C 0.6457(4) 0.7669(8) 0.7168(5) 0.065(3) Uani 1 1 d . . . . .
H19A H 0.609439 0.810676 0.727144 0.078 Uiso 1 1 calc R U . . .
H19B H 0.627279 0.704126 0.700187 0.078 Uiso 1 1 calc R U . . .
C20S C 0.6864(6) 0.7405(9) 0.7624(5) 0.074(3) Uani 1 1 d . . . . .
H20A H 0.707193 0.802794 0.777611 0.089 Uiso 1 1 calc R U . . .
H20B H 0.660171 0.708687 0.789279 0.089 Uiso 1 1 calc R U . . .
C21S C 0.7783(6) 0.6457(8) 0.7898(3) 0.068(3) Uani 1 1 d . . . . .
H21A H 0.754436 0.615336 0.818627 0.082 Uiso 1 1 calc R U . . .
H21B H 0.800731 0.708041 0.803262 0.082 Uiso 1 1 calc R U . . .
C22S C 0.8253(6) 0.5726(7) 0.7716(4) 0.073(4) Uani 1 1 d . . . . .
H22A H 0.856448 0.553653 0.800879 0.087 Uiso 1 1 calc R U . . .
H22B H 0.802919 0.509742 0.758808 0.087 Uiso 1 1 calc R U . . .
C23S C 0.9120(5) 0.5561(7) 0.7163(4) 0.068(4) Uani 1 1 d . . . . .
H23A H 0.896453 0.486933 0.705969 0.082 Uiso 1 1 calc R U . . .
H23B H 0.943547 0.548824 0.746677 0.082 Uiso 1 1 calc R U . . .
C24S C 0.9439(5) 0.6036(8) 0.6723(5) 0.075(4) Uani 1 1 d . . . . .
H24A H 0.959986 0.672553 0.682370 0.090 Uiso 1 1 calc R U . . .
H24B H 0.981099 0.561471 0.662442 0.090 Uiso 1 1 calc R U . . .
C25S C 0.8920(6) 0.9201(9) 0.6498(4) 0.069(3) Uani 1 1 d . . . . .
H25A H 0.872668 0.982092 0.633092 0.083 Uiso 1 1 calc R U . . .
H25B H 0.909991 0.876802 0.622293 0.083 Uiso 1 1 calc R U . . .
C26S C 0.9430(6) 0.9483(10) 0.6896(5) 0.081(4) Uani 1 1 d . . . . .
H26A H 0.975275 0.892701 0.694826 0.097 Uiso 1 1 calc R U . . .
H26B H 0.965447 1.011718 0.679701 0.097 Uiso 1 1 calc R U . . .
C27S C 0.9068(6) 0.9638(10) 0.7369(5) 0.086(4) Uani 1 1 d . U . . .
H27A H 0.894908 1.036675 0.740523 0.103 Uiso 1 1 calc R U . . .
H27B H 0.933148 0.942578 0.768600 0.103 Uiso 1 1 calc R U . . .
C28S C 0.8478(5) 0.8993(8) 0.7298(4) 0.055(3) Uani 1 1 d . . . . .
H28A H 0.850612 0.840099 0.754059 0.066 Uiso 1 1 calc R U . . .
H28B H 0.808741 0.939527 0.737018 0.066 Uiso 1 1 calc R U . . .
C29S C 0.7460(5) 0.4784(7) 0.6316(5) 0.073(3) Uani 1 1 d . . . . .
H29A H 0.752827 0.476046 0.670336 0.087 Uiso 1 1 calc R U . . .
H29B H 0.784510 0.449154 0.615786 0.087 Uiso 1 1 calc R U . . .
C30S C 0.6865(6) 0.4202(9) 0.6143(6) 0.092(4) Uani 1 1 d . . . . .
H30A H 0.650623 0.431784 0.637811 0.110 Uiso 1 1 calc R U . . .
H30B H 0.695034 0.345992 0.611389 0.110 Uiso 1 1 calc R U . . .
C31S C 0.6733(7) 0.4715(11) 0.5596(5) 0.095(5) Uani 1 1 d . . . . .
H31A H 0.705947 0.451936 0.534380 0.114 Uiso 1 1 calc R U . . .
H31B H 0.629244 0.456613 0.544387 0.114 Uiso 1 1 calc R U . . .
C32S C 0.6806(7) 0.5799(9) 0.5771(6) 0.093(4) Uani 1 1 d . U . . .
H32A H 0.688547 0.625117 0.546975 0.112 Uiso 1 1 calc R U . . .
H32B H 0.641062 0.603547 0.593721 0.112 Uiso 1 1 calc R U . . .
C201 C 0.539500 0.173950 0.501860 0.097 Uani 0.3985 1 d . . P A 2
H20D H 0.578080 0.127881 0.501268 0.117 Uiso 0.40(7) 1 calc R U P A 2
C202 C 0.474630 0.141190 0.491120 0.064 Uani 0.3985 1 d . . P A 2
H20E H 0.461782 0.069099 0.482554 0.077 Uiso 0.40(7) 1 calc R U P A 2
C203 C 0.436810 0.228360 0.476540 0.068 Uani 0.3985 1 d . . P A 2
H20F H 0.391021 0.227120 0.461717 0.082 Uiso 0.40(7) 1 calc R U P A 2
C204 C 0.478310 0.315010 0.478260 0.105 Uani 0.3985 1 d . . P A 2
H20C H 0.465810 0.383457 0.470332 0.126 Uiso 0.40(7) 1 calc R U P A 2
C205 C 0.541770 0.281380 0.493910 0.097 Uani 0.3985 1 d . . P A 2
H20G H 0.582146 0.323188 0.492407 0.117 Uiso 0.40(7) 1 calc R U P A 2
H4BA H 0.358(3) 0.298(5) 0.565(2) 0.03(2) Uiso 1 1 d . . . . .
H4BB H 0.355(5) 0.240(7) 0.622(4) 0.07(3) Uiso 1 1 d . . . . .
H4BC H 0.371(5) 0.158(8) 0.568(4) 0.08(3) Uiso 1 1 d . . . . .
H4BD H 0.280(5) 0.209(7) 0.588(3) 0.06(3) Uiso 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
Na Na 0.0362 0.0249 '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'
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
O4S Nd1 O6S 119.44(14) . .
O4S Nd1 O5S 60.37(14) . .
O6S Nd1 O5S 59.81(15) . .
O4S Nd1 O2S 118.74(14) . .
O6S Nd1 O2S 118.26(14) . .
O5S Nd1 O2S 169.63(14) . .
O4S Nd1 O3S 60.35(14) . .
O6S Nd1 O3S 171.99(13) . .
O5S Nd1 O3S 120.71(15) . .
O2S Nd1 O3S 59.59(14) . .
O4S Nd1 B1 82.22(19) . .
O6S Nd1 B1 85.57(18) . .
O5S Nd1 B1 86.35(18) . .
O2S Nd1 B1 83.32(18) . .
O3S Nd1 B1 86.49(18) . .
O4S Nd1 O1S 168.26(14) . .
O6S Nd1 O1S 59.65(13) . .
O5S Nd1 O1S 119.36(14) . .
O2S Nd1 O1S 59.10(13) . .
O3S Nd1 O1S 118.69(13) . .
B1 Nd1 O1S 86.05(19) . .
O4S Nd1 C5 118.3(2) . .
O6S Nd1 C5 74.0(2) . .
O5S Nd1 C5 93.5(2) . .
O2S Nd1 C5 95.6(2) . .
O3S Nd1 C5 113.5(2) . .
B1 Nd1 C5 156.2(2) . .
O1S Nd1 C5 73.3(2) . .
O4S Nd1 C1 115.8(2) . .
O6S Nd1 C1 99.1(2) . .
O5S Nd1 C1 117.7(2) . .
O2S Nd1 C1 72.4(2) . .
O3S Nd1 C1 87.6(2) . .
B1 Nd1 C1 154.6(2) . .
O1S Nd1 C1 75.2(2) . .
C5 Nd1 C1 28.2(3) . .
O4S Nd1 C4 91.8(3) . .
O6S Nd1 C4 77.8(2) . .
O5S Nd1 C4 71.2(2) . .
O2S Nd1 C4 119.0(2) . .
O3S Nd1 C4 110.2(2) . .
B1 Nd1 C4 156.6(2) . .
O1S Nd1 C4 99.2(3) . .
C5 Nd1 C4 28.1(3) . .
C1 Nd1 C4 46.6(3) . .
O4S Nd1 C2 87.8(3) . .
O6S Nd1 C2 120.1(2) . .
O5S Nd1 C2 109.5(3) . .
O2S Nd1 C2 80.5(3) . .
O3S Nd1 C2 67.7(2) . .
B1 Nd1 C2 153.9(2) . .
O1S Nd1 C2 102.7(3) . .
C5 Nd1 C2 46.7(3) . .
C1 Nd1 C2 28.5(3) . .
C4 Nd1 C2 47.0(3) . .
O4S Nd1 C3 72.7(2) . .
O6S Nd1 C3 105.7(3) . .
O5S Nd1 C3 80.6(3) . .
O2S Nd1 C3 109.3(3) . .
O3S Nd1 C3 82.0(3) . .
B1 Nd1 C3 154.9(2) . .
O1S Nd1 C3 119.0(2) . .
C5 Nd1 C3 46.9(3) . .
C1 Nd1 C3 47.2(3) . .
C4 Nd1 C3 28.6(3) . .
C2 Nd1 C3 28.9(3) . .
O4S Nd1 H1BA 105.3 . .
O6S Nd1 H1BA 75.7 . .
O5S Nd1 H1BA 99.0 . .
O2S Nd1 H1BA 71.0 . .
O3S Nd1 H1BA 96.5 . .
B1 Nd1 H1BA 23.2 . .
O1S Nd1 H1BA 62.9 . .
C5 Nd1 H1BA 135.1 . .
C1 Nd1 H1BA 134.3 . .
C4 Nd1 H1BA 153.0 . .
C2 Nd1 H1BA 151.5 . .
C3 Nd1 H1BA 178.0 . .
O4S Nd1 H1BC 72.0 . .
O6S Nd1 H1BC 75.3 . .
O5S Nd1 H1BC 64.6 . .
O2S Nd1 H1BC 105.1 . .
O3S Nd1 H1BC 97.6 . .
B1 Nd1 H1BC 21.8 . .
O1S Nd1 H1BC 97.1 . .
C5 Nd1 H1BC 148.5 . .
C1 Nd1 H1BC 172.1 . .
C4 Nd1 H1BC 135.3 . .
C2 Nd1 H1BC 159.3 . .
C3 Nd1 H1BC 139.3 . .
H1BA Nd1 H1BC 39.4 . .
O4S Nd1 H1BD 72.6 . .
O6S Nd1 H1BD 109.2 . .
O5S Nd1 H1BD 99.8 . .
O2S Nd1 H1BD 70.8 . .
O3S Nd1 H1BD 62.8 . .
B1 Nd1 H1BD 23.8 . .
O1S Nd1 H1BD 96.4 . .
C5 Nd1 H1BD 166.1 . .
C1 Nd1 H1BD 141.0 . .
C4 Nd1 H1BD 164.4 . .
C2 Nd1 H1BD 130.2 . .
C3 Nd1 H1BD 139.5 . .
H1BA Nd1 H1BD 38.6 . .
H1BC Nd1 H1BD 40.0 . .
C12S O1S C1S 110.5(5) . .
C12S O1S Nd1 118.9(4) . .
C1S O1S Nd1 119.3(4) . .
C2S O2S C3S 111.0(5) . .
C2S O2S Nd1 120.6(4) . .
C3S O2S Nd1 119.0(4) . .
C4S O3S C5S 110.0(5) . .
C4S O3S Nd1 119.6(4) . .
C5S O3S Nd1 118.4(4) . .
C6S O4S C7S 111.0(5) . .
C6S O4S Nd1 119.7(4) . .
C7S O4S Nd1 119.8(4) . .
C8S O5S C9S 110.4(5) . .
C8S O5S Nd1 119.4(4) . .
C9S O5S Nd1 120.7(4) . .
C11S O6S C10S 111.4(5) . .
C11S O6S Nd1 119.9(4) . .
C10S O6S Nd1 118.9(4) . .
Nd1 B1 H1BA 73.6 . .
Nd1 B1 H1BB 172.2 . .
H1BA B1 H1BB 98.6 . .
Nd1 B1 H1BC 66.8 . .
H1BA B1 H1BC 112.3 . .
H1BB B1 H1BC 117.1 . .
Nd1 B1 H1BD 68.1 . .
H1BA B1 H1BD 103.4 . .
H1BB B1 H1BD 114.9 . .
H1BC B1 H1BD 109.2 . .
C5 C1 C2 108.3(9) . .
C5 C1 Nd1 75.4(5) . .
C2 C1 Nd1 76.3(5) . .
C5 C1 H1A 125.2 . .
C2 C1 H1A 125.2 . .
Nd1 C1 H1A 125.2 . .
C1 C2 C3 107.7(8) . .
C1 C2 Nd1 75.2(5) . .
C3 C2 Nd1 76.0(5) . .
C1 C2 H2A 125.5 . .
C3 C2 H2A 125.5 . .
Nd1 C2 H2A 125.5 . .
C4 C3 C2 106.3(8) . .
C4 C3 Nd1 75.1(5) . .
C2 C3 Nd1 75.1(5) . .
C4 C3 H3A 126.1 . .
C2 C3 H3A 126.1 . .
Nd1 C3 H3A 126.1 . .
C5 C4 C3 108.6(8) . .
C5 C4 Nd1 75.0(5) . .
C3 C4 Nd1 76.3(5) . .
C5 C4 H4A 125.1 . .
C3 C4 H4A 125.1 . .
Nd1 C4 H4A 125.1 . .
C4 C5 C1 109.2(9) . .
C4 C5 Nd1 76.9(5) . .
C1 C5 Nd1 76.4(5) . .
C4 C5 H5A 124.6 . .
C1 C5 H5A 124.6 . .
Nd1 C5 H5A 124.6 . .
O1S C1S C2S 106.4(5) . .
O1S C1S H1SA 110.5 . .
C2S C1S H1SA 110.5 . .
O1S C1S H1SB 110.5 . .
C2S C1S H1SB 110.5 . .
H1SA C1S H1SB 108.6 . .
O2S C2S C1S 107.2(5) . .
O2S C2S H2SA 110.3 . .
C1S C2S H2SA 110.3 . .
O2S C2S H2SB 110.3 . .
C1S C2S H2SB 110.3 . .
H2SA C2S H2SB 108.5 . .
O2S C3S C4S 106.7(5) . .
O2S C3S H3SA 110.4 . .
C4S C3S H3SA 110.4 . .
O2S C3S H3SB 110.4 . .
C4S C3S H3SB 110.4 . .
H3SA C3S H3SB 108.6 . .
O3S C4S C3S 107.8(5) . .
O3S C4S H4SA 110.2 . .
C3S C4S H4SA 110.2 . .
O3S C4S H4SB 110.2 . .
C3S C4S H4SB 110.2 . .
H4SA C4S H4SB 108.5 . .
O3S C5S C6S 107.6(6) . .
O3S C5S H5SA 110.2 . .
C6S C5S H5SA 110.2 . .
O3S C5S H5SB 110.2 . .
C6S C5S H5SB 110.2 . .
H5SA C5S H5SB 108.5 . .
O4S C6S C5S 106.9(5) . .
O4S C6S H6SA 110.4 . .
C5S C6S H6SA 110.4 . .
O4S C6S H6SB 110.4 . .
C5S C6S H6SB 110.4 . .
H6SA C6S H6SB 108.6 . .
O4S C7S C8S 107.2(6) . .
O4S C7S H7SA 110.3 . .
C8S C7S H7SA 110.3 . .
O4S C7S H7SB 110.3 . .
C8S C7S H7SB 110.3 . .
H7SA C7S H7SB 108.5 . .
O5S C8S C7S 107.5(6) . .
O5S C8S H8SA 110.2 . .
C7S C8S H8SA 110.2 . .
O5S C8S H8SB 110.2 . .
C7S C8S H8SB 110.2 . .
H8SA C8S H8SB 108.5 . .
O5S C9S C10S 106.8(5) . .
O5S C9S H9SA 110.4 . .
C10S C9S H9SA 110.4 . .
O5S C9S H9SB 110.4 . .
C10S C9S H9SB 110.4 . .
H9SA C9S H9SB 108.6 . .
O6S C10S C9S 107.2(5) . .
O6S C10S H10A 110.3 . .
C9S C10S H10A 110.3 . .
O6S C10S H10B 110.3 . .
C9S C10S H10B 110.3 . .
H10A C10S H10B 108.5 . .
O6S C11S C12S 107.4(5) . .
O6S C11S H11A 110.2 . .
C12S C11S H11A 110.2 . .
O6S C11S H11B 110.2 . .
C12S C11S H11B 110.2 . .
H11A C11S H11B 108.5 . .
O1S C12S C11S 107.4(6) . .
O1S C12S H12A 110.2 . .
C11S C12S H12A 110.2 . .
O1S C12S H12B 110.2 . .
C11S C12S H12B 110.2 . .
H12A C12S H12B 108.5 . .
B2 Nd2 B3 100.8(3) . .
B2 Nd2 C7 118.6(3) . .
B3 Nd2 C7 82.5(3) . .
B2 Nd2 C8 133.9(3) . .
B3 Nd2 C8 102.2(3) . .
C7 Nd2 C8 29.5(3) . .
B2 Nd2 C9 110.8(3) . .
B3 Nd2 C9 130.1(3) . .
C7 Nd2 C9 48.7(3) . .
C8 Nd2 C9 29.4(2) . .
B2 Nd2 C12 115.2(3) . .
B3 Nd2 C12 81.7(3) . .
C7 Nd2 C12 125.8(3) . .
C8 Nd2 C12 107.3(2) . .
C9 Nd2 C12 115.6(2) . .
B2 Nd2 C6 90.3(3) . .
B3 Nd2 C6 95.4(3) . .
C7 Nd2 C6 29.3(3) . .
C8 Nd2 C6 48.3(3) . .
C9 Nd2 C6 48.5(2) . .
C12 Nd2 C6 154.5(2) . .
B2 Nd2 C13 133.6(3) . .
B3 Nd2 C13 99.1(3) . .
C7 Nd2 C13 105.3(3) . .
C8 Nd2 C13 80.7(2) . .
C9 Nd2 C13 86.4(2) . .
C12 Nd2 C13 29.3(2) . .
C6 Nd2 C13 128.8(2) . .
B2 Nd2 C11 87.6(3) . .
B3 Nd2 C11 97.1(3) . .
C7 Nd2 C11 153.6(3) . .
C8 Nd2 C11 127.9(2) . .
C9 Nd2 C11 121.2(2) . .
C12 Nd2 C11 29.6(2) . .
C6 Nd2 C11 167.5(2) . .
C13 Nd2 C11 48.5(2) . .
B2 Nd2 C10 85.7(3) . .
B3 Nd2 C10 124.6(3) . .
C7 Nd2 C10 48.6(3) . .
C8 Nd2 C10 48.5(3) . .
C9 Nd2 C10 29.7(2) . .
C12 Nd2 C10 144.3(2) . .
C6 Nd2 C10 29.2(2) . .
C13 Nd2 C10 115.6(2) . .
C11 Nd2 C10 138.3(2) . .
B2 Nd2 C15 86.4(3) . .
B3 Nd2 C15 126.1(3) . .
C7 Nd2 C15 139.6(3) . .
C8 Nd2 C15 110.3(3) . .
C9 Nd2 C15 94.3(2) . .
C12 Nd2 C15 48.5(2) . .
C6 Nd2 C15 138.2(3) . .
C13 Nd2 C15 48.5(2) . .
C11 Nd2 C15 29.3(2) . .
C10 Nd2 C15 109.1(2) . .
B2 Nd2 C14 112.8(3) . .
B3 Nd2 C14 127.7(3) . .
C7 Nd2 C14 111.9(3) . .
C8 Nd2 C14 82.5(3) . .
C9 Nd2 C14 73.6(2) . .
C12 Nd2 C14 48.4(2) . .
C6 Nd2 C14 122.1(3) . .
C13 Nd2 C14 29.4(2) . .
C11 Nd2 C14 48.3(2) . .
C10 Nd2 C14 97.7(2) . .
C15 Nd2 C14 29.3(2) . .
B2 Nd2 H2BA 23.9 . .
B3 Nd2 H2BA 124.4 . .
C7 Nd2 H2BA 120.1 . .
C8 Nd2 H2BA 121.9 . .
C9 Nd2 H2BA 93.8 . .
C12 Nd2 H2BA 111.5 . .
C6 Nd2 H2BA 91.1 . .
C13 Nd2 H2BA 118.5 . .
C11 Nd2 H2BA 82.0 . .
C10 Nd2 H2BA 75.5 . .
C15 Nd2 H2BA 70.4 . .
C14 Nd2 H2BA 92.5 . .
B2 Nd2 H2BC 25.9 . .
B3 Nd2 H2BC 86.3 . .
C7 Nd2 H2BC 95.6 . .
C8 Nd2 H2BC 118.3 . .
C9 Nd2 H2BC 105.8 . .
C12 Nd2 H2BC 134.3 . .
C6 Nd2 H2BC 70.3 . .
C13 Nd2 H2BC 158.9 . .
C11 Nd2 H2BC 110.7 . .
C10 Nd2 H2BC 76.4 . .
C15 Nd2 H2BC 112.3 . .
C14 Nd2 H2BC 137.3 . .
H2BA Nd2 H2BC 44.9 . .
B2 Nd2 H2BD 26.5 . .
B3 Nd2 H2BD 87.7 . .
C7 Nd2 H2BD 139.8 . .
C8 Nd2 H2BD 160.4 . .
C9 Nd2 H2BD 134.6 . .
C12 Nd2 H2BD 90.7 . .
C6 Nd2 H2BD 114.6 . .
C13 Nd2 H2BD 114.7 . .
C11 Nd2 H2BD 66.2 . .
C10 Nd2 H2BD 112.0 . .
C15 Nd2 H2BD 75.6 . .
C14 Nd2 H2BD 104.9 . .
H2BA Nd2 H2BD 41.0 . .
H2BC Nd2 H2BD 44.7 . .
B2 Nd2 H3BB 125.4 . .
B3 Nd2 H3BB 24.7 . .
C7 Nd2 H3BB 73.2 . .
C8 Nd2 H3BB 84.1 . .
C9 Nd2 H3BB 113.5 . .
C12 Nd2 H3BB 71.1 . .
C6 Nd2 H3BB 95.8 . .
C13 Nd2 H3BB 79.7 . .
C11 Nd2 H3BB 95.4 . .
C10 Nd2 H3BB 121.6 . .
C15 Nd2 H3BB 119.6 . .
C14 Nd2 H3BB 109.0 . .
H2BA Nd2 H3BB 148.8 . .
H2BC Nd2 H3BB 109.8 . .
H2BD Nd2 H3BB 109.7 . .
B2 Nd2 H3BC 90.0 . .
B3 Nd2 H3BC 25.2 . .
C7 Nd2 H3BC 67.7 . .
C8 Nd2 H3BC 94.3 . .
C9 Nd2 H3BC 115.8 . .
C12 Nd2 H3BC 106.9 . .
C6 Nd2 H3BC 72.7 . .
C13 Nd2 H3BC 121.8 . .
C11 Nd2 H3BC 119.6 . .
C10 Nd2 H3BC 101.5 . .
C15 Nd2 H3BC 148.8 . .
C14 Nd2 H3BC 151.2 . .
H2BA Nd2 H3BC 113.0 . .
H2BC Nd2 H3BC 68.9 . .
H2BD Nd2 H3BC 87.7 . .
H3BB Nd2 H3BC 42.3 . .
B2 Nd2 H3BD 90.3 . .
B3 Nd2 H3BD 21.9 . .
C7 Nd2 H3BD 104.4 . .
C8 Nd2 H3BD 122.3 . .
C9 Nd2 H3BD 151.3 . .
C12 Nd2 H3BD 68.7 . .
C6 Nd2 H3BD 114.9 . .
C13 Nd2 H3BD 93.0 . .
C11 Nd2 H3BD 77.4 . .
C10 Nd2 H3BD 143.6 . .
C15 Nd2 H3BD 106.7 . .
C14 Nd2 H3BD 117.0 . .
H2BA Nd2 H3BD 111.4 . .
H2BC Nd2 H3BD 84.4 . .
H2BD Nd2 H3BD 71.1 . .
H3BB Nd2 H3BD 38.7 . .
H3BC Nd2 H3BD 42.3 . .
Nd2 B2 H2BA 59.4 . .
Nd2 B2 H2BB 177.3 . .
H2BA B2 H2BB 123.1 . .
Nd2 B2 H2BC 67.9 . .
H2BA B2 H2BC 109.1 . .
H2BB B2 H2BC 111.0 . .
Nd2 B2 H2BD 65.4 . .
H2BA B2 H2BD 93.6 . .
H2BB B2 H2BD 113.0 . .
H2BC B2 H2BD 104.6 . .
Nd2 B3 H3BA 170.3 . .
Nd2 B3 H3BB 67.8 . .
H3BA B3 H3BB 104.5 . .
Nd2 B3 H3BC 73.9 . .
H3BA B3 H3BC 104.0 . .
H3BB B3 H3BC 107.8 . .
Nd2 B3 H3BD 63.9 . .
H3BA B3 H3BD 124.5 . .
H3BB B3 H3BD 99.7 . .
H3BC B3 H3BD 114.8 . .
C7 C6 C10 108.9(8) . .
C7 C6 Nd2 74.7(4) . .
C10 C6 Nd2 76.0(5) . .
C7 C6 H6A 125.0 . .
C10 C6 H6A 125.0 . .
Nd2 C6 H6A 125.0 . .
C6 C7 C8 107.6(8) . .
C6 C7 Nd2 76.0(5) . .
C8 C7 Nd2 75.5(4) . .
C6 C7 H7A 125.5 . .
C8 C7 H7A 125.5 . .
Nd2 C7 H7A 125.5 . .
C7 C8 C9 108.7(8) . .
C7 C8 Nd2 75.1(5) . .
C9 C8 Nd2 75.6(4) . .
C7 C8 H8A 125.1 . .
C9 C8 H8A 125.1 . .
Nd2 C8 H8A 125.1 . .
C8 C9 C10 107.5(8) . .
C8 C9 Nd2 75.0(5) . .
C10 C9 Nd2 75.9(4) . .
C8 C9 H9A 125.6 . .
C10 C9 H9A 125.6 . .
Nd2 C9 H9A 125.6 . .
C6 C10 C9 107.3(8) . .
C6 C10 Nd2 74.8(5) . .
C9 C10 Nd2 74.4(4) . .
C6 C10 H10C 125.8 . .
C9 C10 H10C 125.8 . .
Nd2 C10 H10C 125.8 . .
C13 C12 C11 108.1(7) . .
C13 C12 Nd2 75.5(4) . .
C11 C12 Nd2 75.6(4) . .
C13 C12 H12C 125.3 . .
C11 C12 H12C 125.3 . .
Nd2 C12 H12C 125.3 . .
C15 C11 C12 107.8(7) . .
C15 C11 Nd2 75.8(4) . .
C12 C11 Nd2 74.8(4) . .
C15 C11 H11C 125.5 . .
C12 C11 H11C 125.5 . .
Nd2 C11 H11C 125.5 . .
C12 C13 C14 108.1(7) . .
C12 C13 Nd2 75.2(4) . .
C14 C13 Nd2 76.0(4) . .
C12 C13 H13C 125.3 . .
C14 C13 H13C 125.3 . .
Nd2 C13 H13C 125.3 . .
C15 C14 C13 108.1(7) . .
C15 C14 Nd2 75.4(4) . .
C13 C14 Nd2 74.6(4) . .
C15 C14 H14C 125.4 . .
C13 C14 H14C 125.4 . .
Nd2 C14 H14C 125.4 . .
C11 C15 C14 107.9(7) . .
C11 C15 Nd2 74.9(4) . .
C14 C15 Nd2 75.3(4) . .
C11 C15 H15C 125.5 . .
C14 C15 H15C 125.5 . .
Nd2 C15 H15C 125.5 . .
B5 Nd3 C102 127.3(3) . .
B5 Nd3 C101 96.6(3) . .
C102 Nd3 C101 30.95(3) . .
B5 Nd3 B4 99.6(4) . .
C102 Nd3 B4 94.4(3) . .
C101 Nd3 B4 96.9(3) . .
B5 Nd3 C17 82.7(4) . .
C102 Nd3 C17 130.4(3) . .
C101 Nd3 C17 141.5(3) . .
B4 Nd3 C17 121.2(4) . .
B5 Nd3 C16 106.3(4) . .
C102 Nd3 C16 100.0(3) . .
C101 Nd3 C16 117.9(3) . .
B4 Nd3 C16 132.8(3) . .
C17 Nd3 C16 30.6(3) . .
B5 Nd3 C18 92.1(4) . .
C102 Nd3 C18 138.1(2) . .
C101 Nd3 C18 166.2(2) . .
B4 Nd3 C18 92.2(4) . .
C17 Nd3 C18 29.5(3) . .
C16 Nd3 C18 49.0(3) . .
B5 Nd3 C19 121.6(3) . .
C102 Nd3 C19 110.3(2) . .
C101 Nd3 C19 141.2(2) . .
B4 Nd3 C19 83.8(3) . .
C17 Nd3 C19 49.4(3) . .
C16 Nd3 C19 49.0(3) . .
C18 Nd3 C19 29.7(3) . .
B5 Nd3 C20 132.8(4) . .
C102 Nd3 C20 89.6(2) . .
C101 Nd3 C20 118.0(2) . .
B4 Nd3 C20 106.4(3) . .
C17 Nd3 C20 50.1(3) . .
C16 Nd3 C20 30.2(3) . .
C18 Nd3 C20 49.0(3) . .
C19 Nd3 C20 29.4(3) . .
B5 Nd3 C103 127.6(3) . .
C102 Nd3 C103 30.198(19) . .
C101 Nd3 C103 49.87(3) . .
B4 Nd3 C103 120.6(3) . .
C17 Nd3 C103 100.8(3) . .
C16 Nd3 C103 71.1(3) . .
C18 Nd3 C103 116.4(2) . .
C19 Nd3 C103 96.6(2) . .
C20 Nd3 C103 69.0(2) . .
B5 Nd3 C105 81.6(3) . .
C102 Nd3 C105 49.76(4) . .
C101 Nd3 C105 30.00(2) . .
B4 Nd3 C105 125.0(3) . .
C17 Nd3 C105 113.5(3) . .
C16 Nd3 C105 97.7(2) . .
C18 Nd3 C105 142.8(3) . .
C19 Nd3 C105 141.7(2) . .
C20 Nd3 C105 112.3(2) . .
C103 Nd3 C105 48.67(3) . .
B5 Nd3 C104 99.0(3) . .
C102 Nd3 C104 49.04(3) . .
C101 Nd3 C104 48.94(3) . .
B4 Nd3 C104 142.7(3) . .
C17 Nd3 C104 93.0(3) . .
C16 Nd3 C104 70.6(2) . .
C18 Nd3 C104 119.1(2) . .
C19 Nd3 C104 112.7(2) . .
C20 Nd3 C104 83.4(2) . .
C103 Nd3 C104 29.109(17) . .
C105 Nd3 C104 29.028(16) . .
B5 Nd3 H5BB 26.0 . .
C102 Nd3 H5BB 153.3 . .
C101 Nd3 H5BB 122.6 . .
B4 Nd3 H5BB 93.3 . .
C17 Nd3 H5BB 64.5 . .
C16 Nd3 H5BB 93.4 . .
C18 Nd3 H5BB 67.0 . .
C19 Nd3 H5BB 96.0 . .
C20 Nd3 H5BB 112.7 . .
C103 Nd3 H5BB 145.0 . .
C105 Nd3 H5BB 105.8 . .
C104 Nd3 H5BB 116.5 . .
B5 Nd3 H5BD 26.8 . .
C102 Nd3 H5BD 105.9 . .
C101 Nd3 H5BD 75.3 . .
B4 Nd3 H5BD 86.3 . .
C17 Nd3 H5BD 109.5 . .
C16 Nd3 H5BD 130.8 . .
C18 Nd3 H5BD 115.9 . .
C19 Nd3 H5BD 143.1 . .
C20 Nd3 H5BD 159.4 . .
C103 Nd3 H5BD 118.9 . .
C105 Nd3 H5BD 70.6 . .
C104 Nd3 H5BD 96.4 . .
H5BB Nd3 H5BD 49.2 . .
B5 Nd3 H4BA 81.8(16) . .
C102 Nd3 H4BA 92.2(15) . .
C101 Nd3 H4BA 82.7(16) . .
B4 Nd3 H4BA 24.3(16) . .
C17 Nd3 H4BA 134.6(16) . .
C16 Nd3 H4BA 155.9(16) . .
C18 Nd3 H4BA 109.3(16) . .
C19 Nd3 H4BA 107.2(16) . .
C20 Nd3 H4BA 130.6(16) . .
C103 Nd3 H4BA 122.3(15) . .
C105 Nd3 H4BA 106.0(16) . .
C104 Nd3 H4BA 131.6(16) . .
H5BB Nd3 H4BA 84.4 . .
H5BD Nd3 H4BA 63.6 . .
B5 Nd3 H4BC 126(3) . .
C102 Nd3 H4BC 76(2) . .
C101 Nd3 H4BC 90(2) . .
B4 Nd3 H4BC 27(3) . .
C17 Nd3 H4BC 121(2) . .
C16 Nd3 H4BC 117(3) . .
C18 Nd3 H4BC 94(2) . .
C19 Nd3 H4BC 73(2) . .
C20 Nd3 H4BC 87(3) . .
C103 Nd3 H4BC 97(3) . .
C105 Nd3 H4BC 120(2) . .
C104 Nd3 H4BC 124(2) . .
H5BB Nd3 H4BC 118.4 . .
H5BD Nd3 H4BC 109.5 . .
H4BA Nd3 H4BC 46(3) . .
C20 Nd3' C19 36.4(4) . .
C20 Nd3' C16 37.1(4) . .
C19 Nd3' C16 60.3(4) . .
C20 Nd3' C18 59.8(5) . .
C19 Nd3' C18 35.6(4) . .
C16 Nd3' C18 58.8(5) . .
C20 Nd3' C17 60.8(5) . .
C19 Nd3' C17 59.4(4) . .
C16 Nd3' C17 36.2(4) . .
C18 Nd3' C17 34.4(4) . .
C20 Nd3' C201 83.5(4) . .
C19 Nd3' C201 117.9(4) . .
C16 Nd3' C201 81.2(4) . .
C18 Nd3' C201 139.1(5) . .
C17 Nd3' C201 113.3(4) . .
C20 Nd3' C202 89.6(4) . .
C19 Nd3' C202 113.2(4) . .
C16 Nd3' C202 103.5(4) . .
C18 Nd3' C202 147.8(5) . .
C17 Nd3' C202 139.3(5) . .
C201 Nd3' C202 29.91(7) . .
C20 Nd3' B4 117.1(4) . .
C19 Nd3' B4 89.4(4) . .
C16 Nd3' B4 149.7(5) . .
C18 Nd3' B4 96.7(4) . .
C17 Nd3' B4 128.8(5) . .
C201 Nd3' B4 117.3(4) . .
C202 Nd3' B4 88.4(4) . .
C20 Nd3' C205 107.9(4) . .
C19 Nd3' C205 144.2(4) . .
C16 Nd3' C205 92.4(3) . .
C18 Nd3' C205 147.0(4) . .
C17 Nd3' C205 112.7(4) . .
C201 Nd3' C205 28.51(7) . .
C202 Nd3' C205 47.17(11) . .
B4 Nd3' C205 115.4(4) . .
C20 Nd3' B5 143.0(5) . .
C19 Nd3' B5 127.1(4) . .
C16 Nd3' B5 109.0(5) . .
C18 Nd3' B5 92.4(4) . .
C17 Nd3' B5 82.3(4) . .
C201 Nd3' B5 110.0(4) . .
C202 Nd3' B5 119.6(4) . .
B4 Nd3' B5 88.0(4) . .
C205 Nd3' B5 81.5(3) . .
C20 Nd3' C203 117.5(4) . .
C19 Nd3' C203 134.2(4) . .
C16 Nd3' C203 128.0(4) . .
C18 Nd3' C203 166.9(4) . .
C17 Nd3' C203 157.8(4) . .
C201 Nd3' C203 46.97(12) . .
C202 Nd3' C203 28.18(8) . .
B4 Nd3' C203 72.8(3) . .
C205 Nd3' C203 45.36(12) . .
B5 Nd3' C203 94.9(4) . .
C20 Nd3' H4BC 100(3) . .
C19 Nd3' H4BC 82(2) . .
C16 Nd3' H4BC 137(3) . .
C18 Nd3' H4BC 103(2) . .
C17 Nd3' H4BC 137(2) . .
C201 Nd3' H4BC 100(2) . .
C202 Nd3' H4BC 70(2) . .
B4 Nd3' H4BC 25(2) . .
C205 Nd3' H4BC 109(2) . .
B5 Nd3' H4BC 111(3) . .
C203 Nd3' H4BC 64(2) . .
Nd3 B4 H4BA 61(3) . .
Nd3' B4 H4BA 71(3) . .
Nd3 B4 H4BB 76(6) . .
Nd3' B4 H4BB 72(6) . .
H4BA B4 H4BB 102(6) . .
Nd3 B4 H4BC 62(5) . .
Nd3' B4 H4BC 57(5) . .
H4BA B4 H4BC 106(6) . .
H4BB B4 H4BC 107(7) . .
Nd3 B4 H4BD 175(4) . .
Nd3' B4 H4BD 165(4) . .
H4BA B4 H4BD 124(5) . .
H4BB B4 H4BD 101(7) . .
H4BC B4 H4BD 115(6) . .
Nd3 B5 H5BA 76.9 . .
Nd3' B5 H5BA 70.8 . .
Nd3 B5 H5BB 75.1 . .
Nd3' B5 H5BB 68.5 . .
H5BA B5 H5BB 78.7 . .
Nd3 B5 H5BC 177.2 . .
Nd3' B5 H5BC 170.8 . .
H5BA B5 H5BC 101.0 . .
H5BB B5 H5BC 106.3 . .
Nd3 B5 H5BD 69.8 . .
Nd3' B5 H5BD 78.3 . .
H5BA B5 H5BD 128.2 . .
H5BB B5 H5BD 126.4 . .
H5BC B5 H5BD 110.6 . .
C20 C16 C17 108.2(9) . .
C20 C16 Nd3' 69.5(6) . .
C17 C16 Nd3' 75.5(6) . .
C20 C16 Nd3 75.8(5) . .
C17 C16 Nd3 74.9(5) . .
C20 C16 H16C 125.3 . .
C17 C16 H16C 125.3 . .
Nd3 C16 H16C 125.3 . .
C18 C17 C16 106.3(9) . .
C18 C17 Nd3' 72.1(6) . .
C16 C17 Nd3' 68.3(6) . .
C18 C17 Nd3 75.6(5) . .
C16 C17 Nd3 74.5(5) . .
C18 C17 H17C 126.1 . .
C16 C17 H17C 126.1 . .
Nd3 C17 H17C 126.1 . .
C17 C18 C19 109.7(10) . .
C17 C18 Nd3' 73.5(6) . .
C19 C18 Nd3' 68.7(6) . .
C17 C18 Nd3 75.0(5) . .
C19 C18 Nd3 75.4(5) . .
C17 C18 H18C 124.7 . .
C19 C18 H18C 124.7 . .
Nd3 C18 H18C 124.7 . .
C20 C19 C18 108.5(9) . .
C20 C19 Nd3' 70.3(5) . .
C18 C19 Nd3' 75.7(5) . .
C20 C19 Nd3 75.4(5) . .
C18 C19 Nd3 74.9(5) . .
C20 C19 H19C 125.2 . .
C18 C19 H19C 125.2 . .
Nd3 C19 H19C 125.2 . .
C19 C20 C16 107.3(9) . .
C19 C20 Nd3' 73.4(5) . .
C16 C20 Nd3' 73.4(6) . .
C19 C20 Nd3 75.2(5) . .
C16 C20 Nd3 74.1(5) . .
C19 C20 H20H 125.8 . .
C16 C20 H20H 125.8 . .
Nd3 C20 H20H 125.8 . .
C105 C101 C102 108.0 . .
C105 C101 Nd3 80.08(3) . .
C102 C101 Nd3 74.02(2) . .
C105 C101 H10D 125.0 . .
C102 C101 H10D 125.0 . .
Nd3 C101 H10D 125.0 . .
C103 C102 C101 108.0 . .
C103 C102 Nd3 79.71(4) . .
C101 C102 Nd3 75.03(4) . .
C103 C102 H10E 124.9 . .
C101 C102 H10E 124.9 . .
Nd3 C102 H10E 124.9 . .
C102 C103 C104 108.0 . .
C102 C103 Nd3 70.09(5) . .
C104 C103 Nd3 78.79(3) . .
C102 C103 H10F 125.5 . .
C104 C103 H10F 125.5 . .
Nd3 C103 H10F 125.5 . .
C103 C104 C105 108.0 . .
C103 C104 Nd3 72.10(2) . .
C105 C104 Nd3 72.92(4) . .
C103 C104 H10G 125.8 . .
C105 C104 H10G 125.8 . .
Nd3 C104 H10G 125.8 . .
C101 C105 C104 108.0 . .
C101 C105 Nd3 69.92(4) . .
C104 C105 Nd3 78.05(4) . .
C101 C105 H10H 125.6 . .
C104 C105 H10H 125.6 . .
Nd3 C105 H10H 125.6 . .
O14S Na1 O13S 171.9(3) . .
O14S Na1 O9S 87.4(2) . .
O13S Na1 O9S 86.6(2) . .
O14S Na1 O10S 97.3(2) . .
O13S Na1 O10S 84.7(2) . .
O9S Na1 O10S 62.9(2) . .
O14S Na1 O7S 84.0(2) . .
O13S Na1 O7S 94.5(2) . .
O9S Na1 O7S 121.3(2) . .
O10S Na1 O7S 175.7(2) . .
O14S Na1 O12S 98.4(2) . .
O13S Na1 O12S 87.7(2) . .
O9S Na1 O12S 174.3(2) . .
O10S Na1 O12S 115.9(2) . .
O7S Na1 O12S 59.9(2) . .
O14S Na1 O11S 88.6(2) . .
O13S Na1 O11S 99.2(2) . .
O9S Na1 O11S 122.0(2) . .
O10S Na1 O11S 60.4(2) . .
O7S Na1 O11S 115.6(2) . .
O12S Na1 O11S 58.3(2) . .
O14S Na1 O8S 88.2(2) . .
O13S Na1 O8S 84.2(2) . .
O9S Na1 O8S 61.0(2) . .
O10S Na1 O8S 123.2(2) . .
O7S Na1 O8S 60.8(2) . .
O12S Na1 O8S 119.1(2) . .
O11S Na1 O8S 175.4(2) . .
C24S O7S C13S 113.8(8) . .
C24S O7S Na1 114.2(6) . .
C13S O7S Na1 117.0(6) . .
C14S O8S C15S 112.0(8) . .
C14S O8S Na1 105.5(5) . .
C15S O8S Na1 111.2(5) . .
C16S O9S C17S 112.8(7) . .
C16S O9S Na1 118.2(6) . .
C17S O9S Na1 112.5(5) . .
C18S O10S C19S 110.6(7) . .
C18S O10S Na1 114.9(5) . .
C19S O10S Na1 114.3(5) . .
C20S O11S C21S 111.2(8) . .
C20S O11S Na1 114.8(6) . .
C21S O11S Na1 116.8(6) . .
C22S O12S C23S 111.9(8) . .
C22S O12S Na1 119.3(6) . .
C23S O12S Na1 117.2(6) . .
C28S O13S C25S 108.0(6) . .
C28S O13S Na1 121.3(5) . .
C25S O13S Na1 129.0(5) . .
C29S O14S C32S 107.8(7) . .
C29S O14S Na1 123.4(6) . .
C32S O14S Na1 128.2(6) . .
O7S C13S C14S 107.7(7) . .
O7S C13S H13A 110.2 . .
C14S C13S H13A 110.2 . .
O7S C13S H13B 110.2 . .
C14S C13S H13B 110.2 . .
H13A C13S H13B 108.5 . .
O8S C14S C13S 107.8(8) . .
O8S C14S H14A 110.1 . .
C13S C14S H14A 110.1 . .
O8S C14S H14B 110.1 . .
C13S C14S H14B 110.1 . .
H14A C14S H14B 108.5 . .
O8S C15S C16S 109.4(7) . .
O8S C15S H15A 109.8 . .
C16S C15S H15A 109.8 . .
O8S C15S H15B 109.8 . .
C16S C15S H15B 109.8 . .
H15A C15S H15B 108.2 . .
O9S C16S C15S 109.2(7) . .
O9S C16S H16A 109.8 . .
C15S C16S H16A 109.8 . .
O9S C16S H16B 109.8 . .
C15S C16S H16B 109.8 . .
H16A C16S H16B 108.3 . .
O9S C17S C18S 108.1(7) . .
O9S C17S H17A 110.1 . .
C18S C17S H17A 110.1 . .
O9S C17S H17B 110.1 . .
C18S C17S H17B 110.1 . .
H17A C17S H17B 108.4 . .
O10S C18S C17S 108.7(7) . .
O10S C18S H18A 110.0 . .
C17S C18S H18A 110.0 . .
O10S C18S H18B 110.0 . .
C17S C18S H18B 110.0 . .
H18A C18S H18B 108.3 . .
C20S C19S O10S 108.8(8) . .
C20S C19S H19A 109.9 . .
O10S C19S H19A 109.9 . .
C20S C19S H19B 109.9 . .
O10S C19S H19B 109.9 . .
H19A C19S H19B 108.3 . .
O11S C20S C19S 108.5(9) . .
O11S C20S H20A 110.0 . .
C19S C20S H20A 110.0 . .
O11S C20S H20B 110.0 . .
C19S C20S H20B 110.0 . .
H20A C20S H20B 108.4 . .
O11S C21S C22S 108.3(8) . .
O11S C21S H21A 110.0 . .
C22S C21S H21A 110.0 . .
O11S C21S H21B 110.0 . .
C22S C21S H21B 110.0 . .
H21A C21S H21B 108.4 . .
O12S C22S C21S 108.9(8) . .
O12S C22S H22A 109.9 . .
C21S C22S H22A 109.9 . .
O12S C22S H22B 109.9 . .
C21S C22S H22B 109.9 . .
H22A C22S H22B 108.3 . .
O12S C23S C24S 110.2(8) . .
O12S C23S H23A 109.6 . .
C24S C23S H23A 109.6 . .
O12S C23S H23B 109.6 . .
C24S C23S H23B 109.6 . .
H23A C23S H23B 108.1 . .
O7S C24S C23S 107.7(8) . .
O7S C24S H24A 110.2 . .
C23S C24S H24A 110.2 . .
O7S C24S H24B 110.2 . .
C23S C24S H24B 110.2 . .
H24A C24S H24B 108.5 . .
O13S C25S C26S 106.1(8) . .
O13S C25S H25A 110.5 . .
C26S C25S H25A 110.5 . .
O13S C25S H25B 110.5 . .
C26S C25S H25B 110.5 . .
H25A C25S H25B 108.7 . .
C27S C26S C25S 102.9(10) . .
C27S C26S H26A 111.2 . .
C25S C26S H26A 111.2 . .
C27S C26S H26B 111.2 . .
C25S C26S H26B 111.2 . .
H26A C26S H26B 109.1 . .
C26S C27S C28S 105.9(9) . .
C26S C27S H27A 110.6 . .
C28S C27S H27A 110.6 . .
C26S C27S H27B 110.6 . .
C28S C27S H27B 110.6 . .
H27A C27S H27B 108.7 . .
O13S C28S C27S 106.5(8) . .
O13S C28S H28A 110.4 . .
C27S C28S H28A 110.4 . .
O13S C28S H28B 110.4 . .
C27S C28S H28B 110.4 . .
H28A C28S H28B 108.6 . .
O14S C29S C30S 106.1(9) . .
O14S C29S H29A 110.5 . .
C30S C29S H29A 110.5 . .
O14S C29S H29B 110.5 . .
C30S C29S H29B 110.5 . .
H29A C29S H29B 108.7 . .
C29S C30S C31S 98.5(9) . .
C29S C30S H30A 112.1 . .
C31S C30S H30A 112.1 . .
C29S C30S H30B 112.1 . .
C31S C30S H30B 112.1 . .
H30A C30S H30B 109.7 . .
C32S C31S C30S 97.5(9) . .
C32S C31S H31A 112.3 . .
C30S C31S H31A 112.3 . .
C32S C31S H31B 112.3 . .
C30S C31S H31B 112.3 . .
H31A C31S H31B 109.9 . .
O14S C32S C31S 105.2(10) . .
O14S C32S H32A 110.7 . .
C31S C32S H32A 110.7 . .
O14S C32S H32B 110.7 . .
C31S C32S H32B 110.7 . .
H32A C32S H32B 108.8 . .
C202 C201 C205 108.0 . .
C202 C201 Nd3' 75.96(13) . .
C205 C201 Nd3' 84.5(2) . .
C202 C201 H20D 124.1 . .
C205 C201 H20D 124.1 . .
Nd3' C201 H20D 124.1 . .
C203 C202 C201 108.0 . .
C203 C202 Nd3' 85.1(2) . .
C201 C202 Nd3' 74.13(12) . .
C203 C202 H20E 124.3 . .
C201 C202 H20E 124.3 . .
Nd3' C202 H20E 124.3 . .
C202 C203 C204 108.0 . .
C202 C203 Nd3' 66.72(17) . .
C204 C203 Nd3' 81.13(13) . .
C202 C203 H20F 125.6 . .
C204 C203 H20F 125.6 . .
Nd3' C203 H20F 125.6 . .
C205 C204 C203 108.0 . .
C205 C204 H20C 126.0 . .
C203 C204 H20C 126.0 . .
C204 C205 C201 108.0 . .
C204 C205 Nd3' 82.46(19) . .
C201 C205 Nd3' 67.02(16) . .
C204 C205 H20G 125.5 . .
C201 C205 H20G 125.5 . .
Nd3' C205 H20G 125.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4S 2.639(5) .
Nd1 O6S 2.652(4) .
Nd1 O5S 2.681(4) .
Nd1 O2S 2.684(4) .
Nd1 O3S 2.703(4) .
Nd1 B1 2.712(7) .
Nd1 O1S 2.713(5) .
Nd1 C5 2.763(8) .
Nd1 C1 2.776(8) .
Nd1 C4 2.785(8) .
Nd1 C2 2.789(8) .
Nd1 C3 2.800(8) .
Nd1 H1BA 2.6207 .
Nd1 H1BC 2.4943 .
Nd1 H1BD 2.5172 .
O1S C12S 1.428(7) .
O1S C1S 1.443(7) .
O2S C2S 1.421(8) .
O2S C3S 1.440(7) .
O3S C4S 1.432(8) .
O3S C5S 1.430(8) .
O4S C6S 1.441(8) .
O4S C7S 1.452(8) .
O5S C8S 1.422(8) .
O5S C9S 1.447(8) .
O6S C11S 1.433(8) .
O6S C10S 1.443(7) .
B1 H1BA 1.0750 .
B1 H1BB 1.0877 .
B1 H1BC 1.0071 .
B1 H1BD 1.0929 .
C1 C5 1.349(13) .
C1 C2 1.370(13) .
C1 H1A 1.0000 .
C2 C3 1.395(14) .
C2 H2A 1.0000 .
C3 C4 1.382(14) .
C3 H3A 1.0000 .
C4 C5 1.347(13) .
C4 H4A 1.0000 .
C5 H5A 1.0000 .
C1S C2S 1.496(9) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.487(10) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C5S C6S 1.499(10) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S C8S 1.498(10) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
C9S C10S 1.485(10) .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
C11S C12S 1.481(9) .
C11S H11A 0.9900 .
C11S H11B 0.9900 .
C12S H12A 0.9900 .
C12S H12B 0.9900 .
Nd2 B2 2.666(9) .
Nd2 B3 2.666(10) .
Nd2 C7 2.749(8) .
Nd2 C8 2.754(8) .
Nd2 C9 2.761(8) .
Nd2 C12 2.765(7) .
Nd2 C6 2.765(8) .
Nd2 C13 2.768(7) .
Nd2 C11 2.776(7) .
Nd2 C10 2.781(8) .
Nd2 C15 2.787(7) .
Nd2 C14 2.785(8) .
Nd2 H2BA 2.3117 .
Nd2 H2BC 2.4761 .
Nd2 H2BD 2.4249 .
Nd2 H3BB 2.4716 .
Nd2 H3BC 2.5944 .
Nd2 H3BD 2.4005 .
B2 H2BA 1.0869 .
B2 H2BB 1.1859 .
B2 H2BC 1.1666 .
B2 H2BD 1.1903 .
B3 H3BA 1.1315 .
B3 H3BB 1.1161 .
B3 H3BC 1.1492 .
B3 H3BD 0.9968 .
C6 C7 1.396(12) .
C6 C10 1.399(12) .
C6 H6A 1.0000 .
C7 C8 1.400(12) .
C7 H7A 1.0000 .
C8 C9 1.399(12) .
C8 H8A 1.0000 .
C9 C10 1.420(11) .
C9 H9A 1.0000 .
C10 H10C 1.0000 .
C12 C13 1.400(11) .
C12 C11 1.415(10) .
C12 H12C 1.0000 .
C11 C15 1.409(10) .
C11 H11C 1.0000 .
C13 C14 1.409(12) .
C13 H13C 1.0000 .
C14 C15 1.407(11) .
C14 H14C 1.0000 .
C15 H15C 1.0000 .
Nd3 B5 2.649(10) .
Nd3 C102 2.654(2) .
Nd3 C101 2.667(2) .
Nd3 B4 2.669(10) .
Nd3 C17 2.734(9) .
Nd3 C16 2.728(10) .
Nd3 C18 2.741(9) .
Nd3 C19 2.748(9) .
Nd3 C20 2.750(9) .
Nd3 C103 2.7777(14) .
Nd3 C105 2.7975(19) .
Nd3 C104 2.8632(15) .
Nd3 H5BB 2.6092 .
Nd3 H5BD 2.5020 .
Nd3 H4BA 2.34(6) .
Nd3 H4BC 2.36(10) .
Nd3' C20 2.216(14) .
Nd3' C19 2.255(13) .
Nd3' C16 2.268(14) .
Nd3' C18 2.345(13) .
Nd3' C17 2.362(12) .
Nd3' C201 2.739(6) .
Nd3' C202 2.762(6) .
Nd3' B4 2.854(12) .
Nd3' C205 2.961(7) .
Nd3' B5 2.995(13) .
Nd3' C203 2.996(9) .
Nd3' H4BC 2.41(10) .
B4 H4BA 1.10(6) .
B4 H4BB 1.03(11) .
B4 H4BC 1.20(10) .
B4 H4BD 1.28(9) .
B5 H5BA 1.2461 .
B5 H5BB 1.1840 .
B5 H5BC 1.1127 .
B5 H5BD 1.2003 .
C16 C20 1.426(14) .
C16 C17 1.439(16) .
C16 H16C 1.0000 .
C17 C18 1.392(15) .
C17 H17C 1.0000 .
C18 C19 1.409(14) .
C18 H18C 1.0000 .
C19 C20 1.396(13) .
C19 H19C 1.0000 .
C20 H20H 1.0000 .
C101 C105 1.4199 .
C101 C102 1.4200 .
C101 H10D 1.0000 .
C102 C103 1.4200 .
C102 H10E 1.0000 .
C103 C104 1.4200 .
C103 H10F 1.0000 .
C104 C105 1.4201 .
C104 H10G 1.0000 .
C105 H10H 1.0000 .
Na1 O14S 2.296(6) .
Na1 O13S 2.315(6) .
Na1 O9S 2.674(6) .
Na1 O10S 2.684(6) .
Na1 O7S 2.738(6) .
Na1 O12S 2.754(7) .
Na1 O11S 2.806(7) .
Na1 O8S 2.834(7) .
O7S C24S 1.399(12) .
O7S C13S 1.456(12) .
O8S C14S 1.400(11) .
O8S C15S 1.434(12) .
O9S C16S 1.399(11) .
O9S C17S 1.438(10) .
O10S C18S 1.390(10) .
O10S C19S 1.444(11) .
O11S C20S 1.419(12) .
O11S C21S 1.421(11) .
O12S C22S 1.404(12) .
O12S C23S 1.432(11) .
O13S C28S 1.421(10) .
O13S C25S 1.417(10) .
O14S C29S 1.413(10) .
O14S C32S 1.442(13) .
C13S C14S 1.488(16) .
C13S H13A 0.9900 .
C13S H13B 0.9900 .
C14S H14A 0.9900 .
C14S H14B 0.9900 .
C15S C16S 1.482(14) .
C15S H15A 0.9900 .
C15S H15B 0.9900 .
C16S H16A 0.9900 .
C16S H16B 0.9900 .
C17S C18S 1.497(13) .
C17S H17A 0.9900 .
C17S H17B 0.9900 .
C18S H18A 0.9900 .
C18S H18B 0.9900 .
C19S C20S 1.440(16) .
C19S H19A 0.9900 .
C19S H19B 0.9900 .
C20S H20A 0.9900 .
C20S H20B 0.9900 .
C21S C22S 1.457(15) .
C21S H21A 0.9900 .
C21S H21B 0.9900 .
C22S H22A 0.9900 .
C22S H22B 0.9900 .
C23S C24S 1.469(16) .
C23S H23A 0.9900 .
C23S H23B 0.9900 .
C24S H24A 0.9900 .
C24S H24B 0.9900 .
C25S C26S 1.470(14) .
C25S H25A 0.9900 .
C25S H25B 0.9900 .
C26S C27S 1.466(16) .
C26S H26A 0.9900 .
C26S H26B 0.9900 .
C27S C28S 1.485(13) .
C27S H27A 0.9900 .
C27S H27B 0.9900 .
C28S H28A 0.9900 .
C28S H28B 0.9900 .
C29S C30S 1.491(14) .
C29S H29A 0.9900 .
C29S H29B 0.9900 .
C30S C31S 1.560(17) .
C30S H30A 0.9900 .
C30S H30B 0.9900 .
C31S C32S 1.491(16) .
C31S H31A 0.9900 .
C31S H31B 0.9900 .
C32S H32A 0.9900 .
C32S H32B 0.9900 .
C201 C202 1.4199 .
C201 C205 1.4200 .
C201 H20D 1.0000 .
C202 C203 1.4199 .
C202 H20E 1.0000 .
C203 C204 1.4200 .
C203 H20F 1.0000 .
C204 C205 1.4199 .
C204 H20C 0.9500 .
C205 H20G 1.0000 .
