#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:06:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178691 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/02/4080220.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_4080220
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         'C100 H98 Nd2 O20'
_chemical_formula_sum            'C100 H98 Nd2 O20'
_chemical_formula_weight         1908.26
_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                113.0584(6)
_cell_angle_beta                 95.0251(7)
_cell_angle_gamma                106.0341(7)
_cell_formula_units_Z            1
_cell_length_a                   13.0275(2)
_cell_length_b                   13.0747(2)
_cell_length_c                   14.7602(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      3
_cell_volume                     2168.09(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100101
_diffrn_reflns_theta_full        36.50
_diffrn_reflns_theta_max         36.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         21119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0358P)²+1.3955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                19172
_reflns_number_total             21119
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om301020r_si_001.cif
_cod_data_source_block           comp_2A
_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_database_code               4080220
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd -0.051760(5) 0.081124(5) -0.077752(4) 0.01222(2) Uani 1 1 d . . .
O1 O 0.10400(7) 0.10070(8) 0.05995(7) 0.01645(15) Uani 1 1 d . . .
O1S O 0.05764(8) 0.19254(9) -0.17065(7) 0.01849(16) Uani 1 1 d . . .
C1S C 0.12073(11) 0.31662(12) -0.12997(11) 0.0205(2) Uani 1 1 d . . .
H1SA H 0.1072 0.3589 -0.0626 0.025 Uiso 1 1 calc R . .
H1SB H 0.0974 0.3499 -0.1746 0.025 Uiso 1 1 calc R . .
O2S O 0.26292(10) 0.27369(11) -0.21734(10) 0.0313(2) Uani 1 1 d . . .
C2S C 0.24123(11) 0.33442(14) -0.12110(12) 0.0251(3) Uani 1 1 d . . .
H2SA H 0.2834 0.4198 -0.0934 0.030 Uiso 1 1 calc R . .
H2SB H 0.2653 0.3046 -0.0738 0.030 Uiso 1 1 calc R . .
O3S O -0.10340(8) 0.26157(9) -0.05961(8) 0.02138(17) Uani 1 1 d . . .
C3S C 0.19978(13) 0.15079(15) -0.25840(13) 0.0284(3) Uani 1 1 d . . .
H3SA H 0.2229 0.1169 -0.2141 0.034 Uiso 1 1 calc R . .
H3SB H 0.2137 0.1090 -0.3257 0.034 Uiso 1 1 calc R . .
O4S O -0.23976(11) 0.40104(12) -0.03288(12) 0.0364(3) Uani 1 1 d . . .
C4S C 0.07870(12) 0.13189(14) -0.26799(10) 0.0232(2) Uani 1 1 d . . .
H4SA H 0.0545 0.1621 -0.3149 0.028 Uiso 1 1 calc R . .
H4SB H 0.0369 0.0464 -0.2960 0.028 Uiso 1 1 calc R . .
C6S C -0.20436(18) 0.37052(17) 0.04460(17) 0.0385(4) Uani 1 1 d . . .
H6SA H -0.2592 0.2967 0.0376 0.046 Uiso 1 1 calc R . .
H6SB H -0.1984 0.4340 0.1116 0.046 Uiso 1 1 calc R . .
C7X C -0.09528(14) 0.35374(13) 0.03765(11) 0.0259(3) Uani 1 1 d . . .
H7XA H -0.0397 0.4284 0.0474 0.031 Uiso 1 1 calc R . .
H7XB H -0.0719 0.3325 0.0915 0.031 Uiso 1 1 calc R . .
C7S C -0.25087(13) 0.30770(15) -0.12917(16) 0.0333(3) Uani 1 1 d . . .
H7SA H -0.2755 0.3281 -0.1832 0.040 Uiso 1 1 calc R . .
H7SB H -0.3068 0.2342 -0.1369 0.040 Uiso 1 1 calc R . .
C8S C -0.14270(11) 0.28808(13) -0.13900(11) 0.0235(2) Uani 1 1 d . . .
H8SA H -0.1517 0.2219 -0.2053 0.028 Uiso 1 1 calc R . .
H8SB H -0.0883 0.3599 -0.1360 0.028 Uiso 1 1 calc R . .
C25 C 0.1584(2) 0.5547(2) 0.32328(15) 0.0468(5) Uani 1 1 d . . .
H25A H 0.1341 0.6112 0.3111 0.056 Uiso 1 1 calc R . .
O2 O 0.10132(8) 0.26088(9) 0.04538(7) 0.02058(17) Uani 1 1 d . . .
C2 C 0.24040(9) 0.28557(10) 0.17882(8) 0.01457(17) Uani 1 1 d . . .
H2A H 0.2543 0.2319 0.2078 0.017 Uiso 1 1 calc R . .
C1 C 0.14177(9) 0.21219(10) 0.08977(8) 0.01465(17) Uani 1 1 d . . .
C1A C -0.25822(10) -0.02329(11) -0.21925(9) 0.01696(19) Uani 1 1 d . . .
C2A C -0.37059(10) -0.08757(12) -0.29282(10) 0.0190(2) Uani 1 1 d . A .
H2AA H -0.4204 -0.1265 -0.2591 0.023 Uiso 1 1 calc R . .
O3 O -0.17058(8) 0.00211(10) -0.24951(7) 0.02337(19) Uani 1 1 d . . .
O4 O -0.25666(8) 0.00535(10) -0.12714(7) 0.02205(18) Uani 1 1 d . . .
C11A C -0.37701(10) -0.18461(11) -0.39514(10) 0.0198(2) Uani 1 1 d . . .
C12A C -0.47143(13) -0.28504(14) -0.43603(13) 0.0299(3) Uani 1 1 d . . .
H12A H -0.5263 -0.2917 -0.3983 0.036 Uiso 1 1 calc R . .
C13A C -0.48581(15) -0.37557(15) -0.53165(15) 0.0380(4) Uani 1 1 d . . .
H13A H -0.5503 -0.4432 -0.5586 0.046 Uiso 1 1 calc R . .
C14A C -0.40665(15) -0.36711(15) -0.58711(13) 0.0338(3) Uani 1 1 d . . .
H14A H -0.4166 -0.4287 -0.6522 0.041 Uiso 1 1 calc R . .
C16A C -0.29711(12) -0.17735(13) -0.45185(10) 0.0230(2) Uani 1 1 d . . .
H16A H -0.2321 -0.1102 -0.4252 0.028 Uiso 1 1 calc R . .
C15A C -0.31225(14) -0.26815(15) -0.54743(12) 0.0289(3) Uani 1 1 d . . .
H15A H -0.2577 -0.2623 -0.5856 0.035 Uiso 1 1 calc R . .
C21A C -0.41556(13) 0.00390(14) -0.30391(12) 0.0279(3) Uani 1 1 d . . .
C22' C -0.4911(3) 0.0378(3) -0.2603(3) 0.0304(6) Uiso 0.60 1 d P A 1
H22A H -0.5211 0.0027 -0.2188 0.036 Uiso 0.60 1 calc PR A 1
C22A C -0.4881(3) 0.0417(3) -0.2299(3) 0.0215(6) Uiso 0.40 1 d P A 2
H22B H -0.5010 0.0106 -0.1820 0.026 Uiso 0.40 1 calc PR A 2
C23' C -0.5306(3) 0.1233(3) -0.2712(3) 0.0379(6) Uiso 0.60 1 d P A 1
H23A H -0.5851 0.1450 -0.2370 0.046 Uiso 0.60 1 calc PR A 1
C23A C -0.5339(3) 0.1230(4) -0.2359(4) 0.0278(7) Uiso 0.40 1 d P A 2
H23B H -0.5771 0.1508 -0.1896 0.033 Uiso 0.40 1 calc PR A 2
C24' C -0.4901(3) 0.1747(3) -0.3310(3) 0.0354(6) Uiso 0.60 1 d P A 1
H24A H -0.5180 0.2307 -0.3403 0.043 Uiso 0.60 1 calc PR A 1
C24A C -0.5181(4) 0.1634(4) -0.3067(3) 0.0289(7) Uiso 0.40 1 d P A 2
H24B H -0.5500 0.2196 -0.3091 0.035 Uiso 0.40 1 calc PR A 2
C25' C -0.4086(3) 0.1453(3) -0.3780(3) 0.0360(6) Uiso 0.60 1 d P A 1
H25B H -0.3804 0.1817 -0.4193 0.043 Uiso 0.60 1 calc PR A 1
C25A C -0.4571(4) 0.1249(4) -0.3748(4) 0.0351(8) Uiso 0.40 1 d P A 2
H25C H -0.4466 0.1540 -0.4242 0.042 Uiso 0.40 1 calc PR A 2
C26' C -0.3672(3) 0.0628(3) -0.3659(2) 0.0278(5) Uiso 0.60 1 d P A 1
H26A H -0.3094 0.0447 -0.3964 0.033 Uiso 0.60 1 calc PR A 1
C26A C -0.4094(4) 0.0405(4) -0.3711(3) 0.0271(7) Uiso 0.40 1 d P A 2
H26B H -0.3711 0.0106 -0.4216 0.033 Uiso 0.40 1 calc PR A 2
C11 C 0.33851(9) 0.32186(11) 0.13442(9) 0.01739(19) Uani 1 1 d . . .
C21 C 0.21741(10) 0.38461(11) 0.26174(9) 0.01795(19) Uani 1 1 d . . .
C12 C 0.39716(11) 0.43837(11) 0.15683(10) 0.0202(2) Uani 1 1 d . . .
H12B H 0.3790 0.5008 0.2044 0.024 Uiso 1 1 calc R . .
C22 C 0.23087(13) 0.39126(14) 0.35893(10) 0.0257(3) Uani 1 1 d . . .
H22C H 0.2564 0.3359 0.3720 0.031 Uiso 1 1 calc R . .
C16 C 0.36746(13) 0.23147(14) 0.06511(14) 0.0307(3) Uani 1 1 d . . .
H16B H 0.3291 0.1515 0.0502 0.037 Uiso 1 1 calc R . .
C1B C -0.08781(13) 0.11347(12) 0.16075(10) 0.0222(2) Uani 1 1 d . . .
C2" C -0.1772(3) 0.1521(4) 0.2323(3) 0.0161(6) Uiso 0.30 1 d P B 1
H2"A H -0.2504 0.0887 0.1993 0.019 Uiso 0.30 1 calc PR B 1
C2B C -0.09439(14) 0.20953(15) 0.26008(12) 0.0146(2) Uani 0.70 1 d P B 2
H2BA H -0.0246 0.2776 0.2816 0.017 Uiso 0.70 1 calc PR B 2
O5 O -0.05223(9) 0.03664(9) 0.16783(7) 0.02198(18) Uani 1 1 d . . .
O6 O -0.10336(8) 0.13110(9) 0.08356(7) 0.01877(16) Uani 1 1 d . B .
C11" C -0.1408(5) 0.1581(5) 0.3366(4) 0.0206(9) Uiso 0.30 1 d P B 1
C11B C -0.10057(16) 0.17544(15) 0.34700(12) 0.0128(2) Uani 0.70 1 d P B 2
C12" C -0.0365(7) 0.1948(6) 0.3831(6) 0.0379(14) Uiso 0.30 1 d P B 1
H12C H 0.0201 0.2131 0.3497 0.045 Uiso 0.30 1 calc PR B 1
C12B C -0.00543(17) 0.1835(2) 0.40583(16) 0.0245(4) Uani 0.70 1 d P B 2
H12D H 0.0635 0.2100 0.3906 0.029 Uiso 0.70 1 calc PR B 2
C13" C -0.0093(9) 0.2067(10) 0.4849(8) 0.059(2) Uiso 0.30 1 d P B 1
H13B H 0.0641 0.2342 0.5214 0.070 Uiso 0.30 1 calc PR B 1
C13B C -0.01046(18) 0.1532(3) 0.48592(16) 0.0303(5) Uani 0.70 1 d P B 2
H13D H 0.0550 0.1587 0.5243 0.036 Uiso 0.70 1 calc PR B 2
C14" C -0.0994(8) 0.1747(9) 0.5252(8) 0.057(2) Uiso 0.30 1 d P B 1
H14B H -0.0859 0.1796 0.5914 0.068 Uiso 0.30 1 calc PR B 1
C14B C -0.10976(18) 0.1150(2) 0.51086(15) 0.0272(4) Uani 0.70 1 d P B 2
H14C H -0.1122 0.0979 0.5677 0.033 Uiso 0.70 1 calc PR B 2
C15B C -0.20535(19) 0.1021(2) 0.45133(18) 0.0245(4) Uiso 0.70 1 d P B 2
H15B H -0.2746 0.0716 0.4645 0.029 Uiso 0.70 1 calc PR B 2
C16" C -0.2235(6) 0.1321(7) 0.3841(6) 0.0290(16) Uiso 0.30 1 d P B 1
H16C H -0.2972 0.1097 0.3502 0.035 Uiso 0.30 1 calc PR B 1
C16B C -0.1987(2) 0.1345(2) 0.37212(18) 0.0209(4) Uani 0.70 1 d P B 2
H16D H -0.2644 0.1283 0.3336 0.025 Uiso 0.70 1 calc PR B 2
C21B C -0.18884(11) 0.25664(14) 0.24295(10) 0.0217(2) Uani 1 1 d . . .
C22" C -0.2971(4) 0.2737(4) 0.2337(4) 0.0242(8) Uiso 0.30 1 d P B 1
H22D H -0.3607 0.2056 0.2114 0.029 Uiso 0.30 1 calc PR B 1
C22B C -0.28949(16) 0.1733(2) 0.17829(16) 0.0227(3) Uani 0.70 1 d P B 2
H22E H -0.2963 0.0931 0.1400 0.027 Uiso 0.70 1 calc PR B 2
C23" C -0.3128(6) 0.3807(5) 0.2550(5) 0.0260(9) Uiso 0.30 1 d P B 1
H23C H -0.3850 0.3831 0.2458 0.031 Uiso 0.30 1 calc PR B 1
C23B C -0.37830(18) 0.2115(2) 0.17200(18) 0.0291(4) Uani 0.70 1 d P B 2
H23D H -0.4471 0.1570 0.1297 0.035 Uiso 0.70 1 calc PR B 2
C24" C -0.2233(5) 0.4852(5) 0.2898(4) 0.0281(9) Uiso 0.30 1 d P B 1
H24C H -0.2342 0.5583 0.3041 0.034 Uiso 0.30 1 calc PR B 1
C24B C -0.3662(2) 0.3298(3) 0.22785(19) 0.0333(5) Uani 0.70 1 d P B 2
H24D H -0.4272 0.3556 0.2247 0.040 Uiso 0.70 1 calc PR B 2
C25" C -0.1180(5) 0.4804(5) 0.3034(4) 0.0283(9) Uiso 0.30 1 d P B 1
H25D H -0.0564 0.5508 0.3275 0.034 Uiso 0.30 1 calc PR B 1
C25B C -0.2659(3) 0.4095(3) 0.28762(18) 0.0313(5) Uani 0.70 1 d P B 2
H25E H -0.2571 0.4907 0.3236 0.038 Uiso 0.70 1 calc PR B 2
C26" C -0.1026(4) 0.3724(4) 0.2816(4) 0.0221(7) Uiso 0.30 1 d P B 1
H26C H -0.0291 0.3741 0.2929 0.026 Uiso 0.30 1 calc PR B 1
C26B C -0.17660(19) 0.3705(2) 0.29529(15) 0.0250(4) Uani 0.70 1 d P B 2
H26D H -0.1077 0.4250 0.3376 0.030 Uiso 0.70 1 calc PR B 2
C15" C -0.2041(6) 0.1372(7) 0.4758(5) 0.0339(12) Uiso 0.30 1 d P B 1
H15C H -0.2627 0.1149 0.5059 0.041 Uiso 0.30 1 calc PR B 1
C14 C 0.50973(13) 0.37452(17) 0.03978(14) 0.0319(3) Uani 1 1 d . . .
H14D H 0.5671 0.3924 0.0070 0.038 Uiso 1 1 calc R . .
C13 C 0.48283(12) 0.46422(14) 0.10963(12) 0.0267(3) Uani 1 1 d . . .
H13E H 0.5228 0.5441 0.1258 0.032 Uiso 1 1 calc R . .
C26 C 0.18080(15) 0.46752(15) 0.24441(12) 0.0296(3) Uani 1 1 d . . .
H26E H 0.1711 0.4645 0.1788 0.036 Uiso 1 1 calc R . .
C23 C 0.20738(17) 0.47809(18) 0.43708(12) 0.0379(4) Uani 1 1 d . . .
H23E H 0.2162 0.4810 0.5027 0.045 Uiso 1 1 calc R . .
C15 C 0.45228(15) 0.25786(17) 0.01771(17) 0.0387(4) Uani 1 1 d . . .
H15D H 0.4709 0.1958 -0.0299 0.046 Uiso 1 1 calc R . .
C24 C 0.1713(2) 0.5598(2) 0.41969(15) 0.0469(5) Uani 1 1 d . . .
H24E H 0.1555 0.6191 0.4730 0.056 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
O1 Nd1 O5 72.01(3) 2 2
O1 Nd1 O6 74.91(3) 2 .
O5 Nd1 O6 135.90(3) 2 .
O1 Nd1 O2 122.15(3) 2 .
O5 Nd1 O2 99.81(4) 2 .
O6 Nd1 O2 74.31(3) . .
O1 Nd1 O3 97.01(3) 2 .
O5 Nd1 O3 83.87(4) 2 .
O6 Nd1 O3 128.83(3) . .
O2 Nd1 O3 140.03(3) . .
O1 Nd1 O4 75.78(3) 2 .
O5 Nd1 O4 120.45(4) 2 .
O6 Nd1 O4 77.28(3) . .
O2 Nd1 O4 139.72(4) . .
O3 Nd1 O4 52.14(3) . .
O1 Nd1 O3S 145.08(3) 2 .
O5 Nd1 O3S 141.00(3) 2 .
O6 Nd1 O3S 79.93(3) . .
O2 Nd1 O3S 72.06(3) . .
O3 Nd1 O3S 80.26(4) . .
O4 Nd1 O3S 75.34(4) . .
O1 Nd1 O1S 144.66(3) 2 .
O5 Nd1 O1S 73.09(3) 2 .
O6 Nd1 O1S 137.42(3) . .
O2 Nd1 O1S 69.45(3) . .
O3 Nd1 O1S 73.83(3) . .
O4 Nd1 O1S 118.65(3) . .
O3S Nd1 O1S 68.34(3) . .
O1 Nd1 O1 72.86(3) 2 .
O5 Nd1 O1 73.77(3) 2 .
O6 Nd1 O1 69.15(3) . .
O2 Nd1 O1 50.70(3) . .
O3 Nd1 O1 157.33(3) . .
O4 Nd1 O1 138.71(3) . .
O3S Nd1 O1 119.76(3) . .
O1S Nd1 O1 102.41(3) . .
O1 Nd1 C1A 84.70(3) 2 .
O5 Nd1 C1A 101.95(4) 2 .
O6 Nd1 C1A 103.17(3) . .
O2 Nd1 C1A 149.77(3) . .
O3 Nd1 C1A 26.23(3) . .
O4 Nd1 C1A 25.98(3) . .
O3S Nd1 C1A 77.82(3) . .
O1S Nd1 C1A 97.25(3) . .
O1 Nd1 C1A 157.44(3) . .
O1 Nd1 C1 97.70(3) 2 .
O5 Nd1 C1 87.54(4) 2 .
O6 Nd1 C1 68.82(3) . .
O2 Nd1 C1 25.00(3) . .
O3 Nd1 C1 159.76(3) . .
O4 Nd1 C1 145.97(3) . .
O3S Nd1 C1 95.32(3) . .
O1S Nd1 C1 86.15(3) . .
O1 Nd1 C1 25.74(3) . .
C1A Nd1 C1 170.48(3) . .
O1 Nd1 Nd1 38.24(2) 2 2
O5 Nd1 Nd1 68.61(2) 2 2
O6 Nd1 Nd1 67.33(2) . 2
O2 Nd1 Nd1 84.61(2) . 2
O3 Nd1 Nd1 132.09(3) . 2
O4 Nd1 Nd1 109.92(2) . 2
O3S Nd1 Nd1 144.00(2) . 2
O1S Nd1 Nd1 128.62(2) . 2
O1 Nd1 Nd1 34.619(19) . 2
C1A Nd1 Nd1 122.91(2) . 2
C1 Nd1 Nd1 59.75(2) . 2
C1 O1 Nd1 156.30(8) . 2
C1 O1 Nd1 90.75(7) . .
Nd1 O1 Nd1 107.14(3) 2 .
C4S O1S C1S 109.09(10) . .
C4S O1S Nd1 122.52(8) . .
C1S O1S Nd1 127.60(8) . .
O1S C1S C2S 110.45(11) . .
O1S C1S H1SA 109.6 . .
C2S C1S H1SA 109.6 . .
O1S C1S H1SB 109.6 . .
C2S C1S H1SB 109.6 . .
H1SA C1S H1SB 108.1 . .
C2S O2S C3S 109.43(11) . .
O2S C2S C1S 110.70(13) . .
O2S C2S H2SA 109.5 . .
C1S C2S H2SA 109.5 . .
O2S C2S H2SB 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 108.1 . .
C8S O3S C7X 110.51(11) . .
C8S O3S Nd1 127.58(8) . .
C7X O3S Nd1 121.91(9) . .
O2S C3S C4S 111.21(13) . .
O2S C3S H3SA 109.4 . .
C4S C3S H3SA 109.4 . .
O2S C3S H3SB 109.4 . .
C4S C3S H3SB 109.4 . .
H3SA C3S H3SB 108.0 . .
C7S O4S C6S 109.14(13) . .
O1S C4S C3S 109.86(12) . .
O1S C4S H4SA 109.7 . .
C3S C4S H4SA 109.7 . .
O1S C4S H4SB 109.7 . .
C3S C4S H4SB 109.7 . .
H4SA C4S H4SB 108.2 . .
O4S C6S C7X 110.53(13) . .
O4S C6S H6SA 109.5 . .
C7X C6S H6SA 109.5 . .
O4S C6S H6SB 109.5 . .
C7X C6S H6SB 109.5 . .
H6SA C6S H6SB 108.1 . .
O3S C7X C6S 109.83(14) . .
O3S C7X H7XA 109.7 . .
C6S C7X H7XA 109.7 . .
O3S C7X H7XB 109.7 . .
C6S C7X H7XB 109.7 . .
H7XA C7X H7XB 108.2 . .
O4S C7S C8S 110.12(14) . .
O4S C7S H7SA 109.6 . .
C8S C7S H7SA 109.6 . .
O4S C7S H7SB 109.6 . .
C8S C7S H7SB 109.6 . .
H7SA C7S H7SB 108.2 . .
O3S C8S C7S 110.83(13) . .
O3S C8S H8SA 109.5 . .
C7S C8S H8SA 109.5 . .
O3S C8S H8SB 109.5 . .
C7S C8S H8SB 109.5 . .
H8SA C8S H8SB 108.1 . .
C24 C25 C26 120.67(18) . .
C24 C25 H25A 119.7 . .
C26 C25 H25A 119.7 . .
C1 O2 Nd1 97.47(7) . .
C21 C2 C1 111.68(10) . .
C21 C2 C11 116.54(10) . .
C1 C2 C11 106.32(9) . .
C21 C2 H2A 107.3 . .
C1 C2 H2A 107.3 . .
C11 C2 H2A 107.3 . .
O2 C1 O1 120.92(10) . .
O2 C1 C2 120.20(10) . .
O1 C1 C2 118.85(11) . .
O2 C1 Nd1 57.53(6) . .
O1 C1 Nd1 63.51(6) . .
C2 C1 Nd1 177.15(8) . .
O4 C1A O3 121.19(11) . .
O4 C1A C2A 117.18(11) . .
O3 C1A C2A 121.62(11) . .
O4 C1A Nd1 60.73(6) . .
O3 C1A Nd1 60.73(6) . .
C2A C1A Nd1 175.41(8) . .
C11A C2A C21A 111.53(11) . .
C11A C2A C1A 116.94(11) . .
C21A C2A C1A 108.85(11) . .
C11A C2A H2AA 106.3 . .
C21A C2A H2AA 106.3 . .
C1A C2A H2AA 106.3 . .
C1A O3 Nd1 93.04(7) . .
C1A O4 Nd1 93.29(7) . .
C16A C11A C12A 118.50(13) . .
C16A C11A C2A 124.19(11) . .
C12A C11A C2A 117.26(13) . .
C13A C12A C11A 120.73(16) . .
C13A C12A H12A 119.6 . .
C11A C12A H12A 119.6 . .
C14A C13A C12A 120.23(15) . .
C14A C13A H13A 119.9 . .
C12A C13A H13A 119.9 . .
C13A C14A C15A 119.74(15) . .
C13A C14A H14A 120.1 . .
C15A C14A H14A 120.1 . .
C15A C16A C11A 120.38(13) . .
C15A C16A H16A 119.8 . .
C11A C16A H16A 119.8 . .
C14A C15A C16A 120.41(16) . .
C14A C15A H15A 119.8 . .
C16A C15A H15A 119.8 . .
C26A C21A C22' 105.0(3) . .
C26A C21A C26' 20.0(2) . .
C22' C21A C26' 117.1(2) . .
C26A C21A C2A 128.1(2) . .
C22' C21A C2A 125.0(2) . .
C26' C21A C2A 117.84(17) . .
C26A C21A C22A 118.2(3) . .
C22' C21A C22A 14.75(19) . .
C26' C21A C22A 127.5(2) . .
C2A C21A C22A 113.2(2) . .
C21A C22' C23' 123.8(3) . .
C21A C22' H22A 118.1 . .
C23' C22' H22A 118.1 . .
C23A C22A C21A 117.1(4) . .
C23A C22A H22B 121.4 . .
C21A C22A H22B 121.4 . .
C24' C23' C22' 119.7(3) . .
C24' C23' H23A 120.1 . .
C22' C23' H23A 120.1 . .
C24A C23A C22A 120.9(4) . .
C24A C23A H23B 119.6 . .
C22A C23A H23B 119.6 . .
C23' C24' C25' 119.8(3) . .
C23' C24' H24A 120.1 . .
C25' C24' H24A 120.1 . .
C23A C24A C25A 121.2(4) . .
C23A C24A H24B 119.4 . .
C25A C24A H24B 119.4 . .
C24' C25' C26' 120.9(3) . .
C24' C25' H25B 119.5 . .
C26' C25' H25B 119.5 . .
C24A C25A C26A 119.3(4) . .
C24A C25A H25C 120.3 . .
C26A C25A H25C 120.3 . .
C25' C26' C21A 118.5(3) . .
C25' C26' H26A 120.7 . .
C21A C26' H26A 120.7 . .
C21A C26A C25A 123.0(4) . .
C21A C26A H26B 118.5 . .
C25A C26A H26B 118.5 . .
C12 C11 C16 118.90(12) . .
C12 C11 C2 123.72(11) . .
C16 C11 C2 117.34(11) . .
C22 C21 C26 118.65(12) . .
C22 C21 C2 118.50(12) . .
C26 C21 C2 122.83(11) . .
C11 C12 C13 120.35(13) . .
C11 C12 H12B 119.8 . .
C13 C12 H12B 119.8 . .
C23 C22 C21 120.81(16) . .
C23 C22 H22C 119.6 . .
C21 C22 H22C 119.6 . .
C15 C16 C11 120.42(15) . .
C15 C16 H16B 119.8 . .
C11 C16 H16B 119.8 . .
O5 C1B O6 126.65(12) . .
O5 C1B C2B 116.69(12) . .
O6 C1B C2B 115.75(12) . .
O5 C1B C2" 117.09(17) . .
O6 C1B C2" 109.71(17) . .
C2B C1B C2" 38.08(15) . .
C21B C2" C11" 109.9(3) . .
C21B C2" C1B 113.7(3) . .
C11" C2" C1B 109.1(3) . .
C21B C2" H2"A 108.0 . .
C11" C2" H2"A 108.0 . .
C1B C2" H2"A 108.0 . .
C11B C2B C1B 115.10(13) . .
C11B C2B C21B 111.15(13) . .
C1B C2B C21B 111.34(13) . .
C11B C2B H2BA 106.2 . .
C1B C2B H2BA 106.2 . .
C21B C2B H2BA 106.2 . .
C1B O5 Nd1 136.42(8) . 2
C1B O6 Nd1 138.93(9) . .
C12" C11" C16" 120.8(6) . .
C12" C11" C2" 123.4(5) . .
C16" C11" C2" 115.6(5) . .
C16B C11B C12B 116.73(17) . .
C16B C11B C2B 122.50(17) . .
C12B C11B C2B 120.77(16) . .
C11" C12" C13" 119.8(7) . .
C11" C12" H12C 120.1 . .
C13" C12" H12C 120.1 . .
C13B C12B C11B 121.04(18) . .
C13B C12B H12D 119.5 . .
C11B C12B H12D 119.5 . .
C14" C13" C12" 114.8(9) . .
C14" C13" H13B 122.6 . .
C12" C13" H13B 122.6 . .
C14B C13B C12B 121.0(2) . .
C14B C13B H13D 119.5 . .
C12B C13B H13D 119.5 . .
C15" C14" C13" 123.8(10) . .
C15" C14" H14B 118.1 . .
C13" C14" H14B 118.1 . .
C13B C14B C15B 118.91(19) . .
C13B C14B H14C 120.5 . .
C15B C14B H14C 120.5 . .
C14B C15B C16B 119.3(2) . .
C14B C15B H15B 120.4 . .
C16B C15B H15B 120.4 . .
C15" C16" C11" 122.2(7) . .
C15" C16" H16C 118.9 . .
C11" C16" H16C 118.9 . .
C11B C16B C15B 123.0(2) . .
C11B C16B H16D 118.5 . .
C15B C16B H16D 118.5 . .
C26B C21B C2" 153.7(2) . .
C26B C21B C22B 121.75(16) . .
C2" C21B C22B 77.8(2) . .
C26B C21B C26" 41.4(2) . .
C2" C21B C26" 127.5(3) . .
C22B C21B C26" 151.0(2) . .
C26B C21B C22" 70.0(2) . .
C2" C21B C22" 123.3(3) . .
C22B C21B C22" 52.4(2) . .
C26" C21B C22" 108.4(3) . .
C26B C21B C2B 120.25(15) . .
C2" C21B C2B 41.85(18) . .
C22B C21B C2B 117.73(15) . .
C26" C21B C2B 85.7(2) . .
C22" C21B C2B 163.4(2) . .
C23" C22" C21B 125.4(5) . .
C23" C22" H22D 117.3 . .
C21B C22" H22D 117.3 . .
C23B C22B C21B 118.4(2) . .
C23B C22B H22E 120.8 . .
C21B C22B H22E 120.8 . .
C22" C23" C24" 120.7(6) . .
C22" C23" H23C 119.7 . .
C24" C23" H23C 119.7 . .
C22B C23B C24B 119.9(2) . .
C22B C23B H23D 120.1 . .
C24B C23B H23D 120.1 . .
C25" C24" C23" 119.1(5) . .
C25" C24" H24C 120.5 . .
C23" C24" H24C 120.5 . .
C25B C24B C23B 120.2(2) . .
C25B C24B H24D 119.9 . .
C23B C24B H24D 119.9 . .
C24" C25" C26" 120.1(5) . .
C24" C25" H25D 119.9 . .
C26" C25" H25D 119.9 . .
C24B C25B C26B 119.9(2) . .
C24B C25B H25E 120.1 . .
C26B C25B H25E 120.1 . .
C25" C26" C21B 126.4(4) . .
C25" C26" H26C 116.8 . .
C21B C26" H26C 116.8 . .
C21B C26B C25B 119.8(2) . .
C21B C26B H26D 120.1 . .
C25B C26B H26D 120.1 . .
C16" C15" C14" 118.4(8) . .
C16" C15" H15C 120.8 . .
C14" C15" H15C 120.8 . .
C13 C14 C15 119.51(14) . .
C13 C14 H14D 120.2 . .
C15 C14 H14D 120.2 . .
C14 C13 C12 120.52(14) . .
C14 C13 H13E 119.7 . .
C12 C13 H13E 119.7 . .
C25 C26 C21 120.12(15) . .
C25 C26 H26E 119.9 . .
C21 C26 H26E 119.9 . .
C24 C23 C22 120.36(16) . .
C24 C23 H23E 119.8 . .
C22 C23 H23E 119.8 . .
C14 C15 C16 120.28(16) . .
C14 C15 H15D 119.9 . .
C16 C15 H15D 119.9 . .
C23 C24 C25 119.38(16) . .
C23 C24 H24E 120.3 . .
C25 C24 H24E 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.4105(9) 2
Nd1 O5 2.4161(10) 2
Nd1 O6 2.4192(9) .
Nd1 O2 2.4967(9) .
Nd1 O3 2.5036(9) .
Nd1 O4 2.5042(10) .
Nd1 O3S 2.5503(10) .
Nd1 O1S 2.6064(9) .
Nd1 O1 2.6263(9) .
Nd1 C1A 2.8660(12) .
Nd1 C1 2.9341(11) .
Nd1 Nd1 4.05459(12) 2
O1 C1 1.2744(14) .
O1 Nd1 2.4106(9) 2
O1S C4S 1.4371(16) .
O1S C1S 1.4428(16) .
C1S C2S 1.5080(19) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
O2S C2S 1.428(2) .
O2S C3S 1.430(2) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
O3S C8S 1.4375(18) .
O3S C7X 1.4395(17) .
C3S C4S 1.512(2) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
O4S C7S 1.428(2) .
O4S C6S 1.431(3) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C6S C7X 1.503(2) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7X H7XA 0.9900 .
C7X H7XB 0.9900 .
C7S C8S 1.510(2) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
C25 C24 1.391(3) .
C25 C26 1.394(2) .
C25 H25A 0.9500 .
O2 C1 1.2504(15) .
C2 C21 1.5169(17) .
C2 C1 1.5279(16) .
C2 C11 1.5309(17) .
C2 H2A 1.0000 .
C1A O4 1.2575(15) .
C1A O3 1.2687(15) .
C1A C2A 1.5347(17) .
C2A C11A 1.5218(19) .
C2A C21A 1.524(2) .
C2A H2AA 1.0000 .
C11A C16A 1.398(2) .
C11A C12A 1.3994(19) .
C12A C13A 1.397(3) .
C12A H12A 0.9500 .
C13A C14A 1.379(3) .
C13A H13A 0.9500 .
C14A C15A 1.389(2) .
C14A H14A 0.9500 .
C16A C15A 1.396(2) .
C16A H16A 0.9500 .
C15A H15A 0.9500 .
C21A C26A 1.258(4) .
C21A C22' 1.307(4) .
C21A C26' 1.487(3) .
C21A C22A 1.532(4) .
C22' C23' 1.409(5) .
C22' H22A 0.9500 .
C22A C23A 1.381(6) .
C22A H22B 0.9500 .
C23' C24' 1.364(5) .
C23' H23A 0.9500 .
C23A C24A 1.351(6) .
C23A H23B 0.9500 .
C24' C25' 1.379(5) .
C24' H24A 0.9500 .
C24A C25A 1.363(7) .
C24A H24B 0.9500 .
C25' C26' 1.393(4) .
C25' H25B 0.9500 .
C25A C26A 1.423(6) .
C25A H25C 0.9500 .
C26' H26A 0.9500 .
C26A H26B 0.9500 .
C11 C12 1.3898(17) .
C11 C16 1.3972(19) .
C21 C22 1.3951(19) .
C21 C26 1.396(2) .
C12 C13 1.399(2) .
C12 H12B 0.9500 .
C22 C23 1.393(2) .
C22 H22C 0.9500 .
C16 C15 1.394(2) .
C16 H16B 0.9500 .
C1B O5 1.2514(17) .
C1B O6 1.2582(15) .
C1B C2B 1.541(2) .
C1B C2" 1.688(4) .
C2" C21B 1.366(4) .
C2" C11" 1.535(7) .
C2" H2"A 1.0000 .
C2B C11B 1.516(2) .
C2B C21B 1.563(2) .
C2B H2BA 1.0000 .
O5 Nd1 2.4162(10) 2
C11" C12" 1.329(10) .
C11" C16" 1.374(9) .
C11B C16B 1.385(3) .
C11B C12B 1.403(3) .
C12" C13" 1.449(13) .
C12" H12C 0.9500 .
C12B C13B 1.387(3) .
C12B H12D 0.9500 .
C13" C14" 1.397(15) .
C13" H13B 0.9500 .
C13B C14B 1.389(3) .
C13B H13D 0.9500 .
C14" C15" 1.345(12) .
C14" H14B 0.9500 .
C14B C15B 1.389(3) .
C14B H14C 0.9500 .
C15B C16B 1.392(3) .
C15B H15B 0.9500 .
C16" C15" 1.327(10) .
C16" H16C 0.9500 .
C16B H16D 0.9500 .
C21B C26B 1.336(3) .
C21B C22B 1.412(3) .
C21B C26" 1.467(5) .
C21B C22" 1.491(5) .
C22" C23" 1.386(8) .
C22" H22D 0.9500 .
C22B C23B 1.390(3) .
C22B H22E 0.9500 .
C23" C24" 1.398(9) .
C23" H23C 0.9500 .
C23B C24B 1.393(4) .
C23B H23D 0.9500 .
C24" C25" 1.390(8) .
C24" H24C 0.9500 .
C24B C25B 1.377(4) .
C24B H24D 0.9500 .
C25" C26" 1.396(7) .
C25" H25D 0.9500 .
C25B C26B 1.405(3) .
C25B H25E 0.9500 .
C26" H26C 0.9500 .
C26B H26D 0.9500 .
C15" H15C 0.9500 .
C14 C13 1.380(2) .
C14 C15 1.389(3) .
C14 H14D 0.9500 .
C13 H13E 0.9500 .
C26 H26E 0.9500 .
C23 C24 1.378(3) .
C23 H23E 0.9500 .
C15 H15D 0.9500 .
C24 H24E 0.9500 .
