#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:06:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178691 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/02/4080222.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_4080222
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         'C72 H69 Nd O9'
_chemical_formula_sum            'C72 H69 Nd O9'
_chemical_formula_weight         1222.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.3827(6)
_cell_length_b                   20.3827(6)
_cell_length_c                   24.4901(10)
_cell_measurement_reflns_used    921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     8811.4(5)
_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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            94652
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3798
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.340(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         14191
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0217P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                8639
_reflns_number_total             14191
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om301020r_si_001.cif
_cod_data_source_block           comp_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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               4080222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd -0.3333 -0.6667 -0.32229(3) 0.01343(10) Uani 1 3 d S . .
O1 O -0.26749(16) -0.69596(16) -0.24914(11) 0.0177(7) Uani 1 1 d . . .
O2 O -0.19604(16) -0.61260(16) -0.31119(11) 0.0176(7) Uani 1 1 d . . .
O1S O -0.29622(18) -0.73578(18) -0.39211(12) 0.0226(8) Uani 1 1 d . B .
C1 C -0.2047(3) -0.6435(3) -0.26532(18) 0.0168(10) Uani 1 1 d . . .
C1S C -0.2931(4) -0.8016(3) -0.3749(2) 0.0462(16) Uani 1 1 d . B .
H1SE H -0.3445 -0.8434 -0.3658 0.055 Uiso 1 1 calc R . .
H1SF H -0.2605 -0.7898 -0.3423 0.055 Uiso 1 1 calc R . .
C2 C -0.1337(3) -0.6199(3) -0.22901(19) 0.0147(10) Uani 1 1 d . . .
C2S C -0.2616(4) -0.8227(4) -0.4208(3) 0.060(2) Uani 1 1 d . . .
H2SE H -0.2997 -0.8481 -0.4500 0.072 Uiso 1 1 calc R A 1
H2SF H -0.2427 -0.8567 -0.4089 0.072 Uiso 1 1 calc R A 1
C3S' C -0.1982(10) -0.7483(14) -0.4397(12) 0.060(9) Uani 0.50 1 d P B 1
H3SE H -0.1844 -0.7502 -0.4782 0.072 Uiso 0.50 1 calc PR B 1
H3SF H -0.1528 -0.7301 -0.4163 0.072 Uiso 0.50 1 calc PR B 1
C3S C -0.2242(9) -0.7555(14) -0.4559(9) 0.037(4) Uani 0.50 1 d P B 2
H3SG H -0.1691 -0.7366 -0.4575 0.044 Uiso 0.50 1 calc PR B 2
H3SH H -0.2449 -0.7683 -0.4935 0.044 Uiso 0.50 1 calc PR B 2
C4S C -0.2385(3) -0.6975(3) -0.4325(2) 0.0435(16) Uani 1 1 d . . .
H4SE H -0.2013 -0.6457 -0.4201 0.052 Uiso 1 1 calc R B 1
H4SF H -0.2609 -0.6939 -0.4674 0.052 Uiso 1 1 calc R B 1
C11 C -0.1163(2) -0.6827(2) -0.24565(16) 0.0163(9) Uani 1 1 d . . .
C12 C -0.0739(2) -0.6757(3) -0.29134(18) 0.0230(11) Uani 1 1 d . . .
H12A H -0.0506 -0.6294 -0.3112 0.028 Uiso 1 1 calc R . .
C13 C -0.0646(3) -0.7355(3) -0.30877(19) 0.0299(12) Uani 1 1 d . . .
H13A H -0.0338 -0.7295 -0.3396 0.036 Uiso 1 1 calc R . .
C14 C -0.1004(3) -0.8033(3) -0.2812(2) 0.0337(13) Uani 1 1 d . . .
H14A H -0.0933 -0.8439 -0.2926 0.040 Uiso 1 1 calc R . .
C15 C -0.1461(3) -0.8126(3) -0.2375(2) 0.0371(15) Uani 1 1 d . . .
H15A H -0.1721 -0.8601 -0.2194 0.045 Uiso 1 1 calc R . .
C16 C -0.1544(3) -0.7526(3) -0.21970(18) 0.0262(11) Uani 1 1 d . . .
H16A H -0.1864 -0.7593 -0.1895 0.031 Uiso 1 1 calc R . .
C21 C -0.1506(2) -0.6203(2) -0.16775(17) 0.0176(10) Uani 1 1 d . . .
C22 C -0.2056(2) -0.6065(3) -0.14783(15) 0.0202(9) Uani 1 1 d . . .
H22A H -0.2383 -0.6008 -0.1727 0.024 Uiso 1 1 calc R . .
C23 C -0.2145(2) -0.6005(3) -0.09185(16) 0.0232(10) Uani 1 1 d . . .
H23A H -0.2521 -0.5899 -0.0788 0.028 Uiso 1 1 calc R . .
C24 C -0.1676(3) -0.6105(3) -0.05524(18) 0.0287(12) Uani 1 1 d . . .
H24A H -0.1745 -0.6088 -0.0170 0.034 Uiso 1 1 calc R . .
C25 C -0.1122(3) -0.6226(3) -0.07443(18) 0.0291(12) Uani 1 1 d . . .
H25A H -0.0794 -0.6275 -0.0494 0.035 Uiso 1 1 calc R . .
C26 C -0.1027(3) -0.6278(3) -0.12971(17) 0.0248(11) Uani 1 1 d . . .
H26A H -0.0636 -0.6366 -0.1423 0.030 Uiso 1 1 calc R . .
C31 C -0.0713(3) -0.5393(3) -0.24175(16) 0.0172(10) Uani 1 1 d . . .
C32 C -0.0869(3) -0.4814(3) -0.25195(18) 0.0220(11) Uani 1 1 d . . .
H32A H -0.1381 -0.4928 -0.2530 0.026 Uiso 1 1 calc R . .
C33 C -0.0301(3) -0.4082(3) -0.26057(19) 0.0321(13) Uani 1 1 d . . .
H33A H -0.0426 -0.3699 -0.2677 0.039 Uiso 1 1 calc R . .
C34 C 0.0453(3) -0.3896(3) -0.25903(19) 0.0302(12) Uani 1 1 d . . .
H34A H 0.0844 -0.3390 -0.2655 0.036 Uiso 1 1 calc R . .
C35 C 0.0623(3) -0.4443(3) -0.24821(19) 0.0296(12) Uani 1 1 d . . .
H35A H 0.1139 -0.4317 -0.2472 0.036 Uiso 1 1 calc R . .
C36 C 0.0058(3) -0.5191(3) -0.23846(17) 0.0235(11) Uani 1 1 d . . .
H36A H 0.0192 -0.5563 -0.2296 0.028 Uiso 1 1 calc R . .
C1A C -0.0533(3) -0.9181(3) -0.1080(2) 0.0226(13) Uani 1 1 d . . .
O1SA O 0.0527(2) -0.89066(18) -0.23672(12) 0.0305(8) Uani 1 1 d . . .
C1SA C 0.0661(3) -0.8188(3) -0.2150(2) 0.0335(13) Uani 1 1 d . . .
H1SC H 0.0756 -0.8161 -0.1752 0.040 Uiso 1 1 calc R . .
H1SD H 0.0217 -0.8124 -0.2216 0.040 Uiso 1 1 calc R . .
Nd2 Nd 0.0000 -1.0000 -0.167515(11) 0.01941(15) Uani 1 3 d S . .
O1A O -0.08206(18) -0.94392(18) -0.15510(11) 0.0282(8) Uani 1 1 d . . .
O2A O 0.00946(18) -0.91285(17) -0.09554(12) 0.0220(7) Uani 1 1 d . . .
C2A C -0.0877(3) -0.8824(3) -0.0700(2) 0.0243(13) Uani 1 1 d . C .
C2SA C 0.1366(4) -0.7567(4) -0.2452(3) 0.047(2) Uani 1 1 d . . .
H2SC H 0.1223 -0.7398 -0.2788 0.057 Uiso 1 1 calc R . .
H2SD H 0.1671 -0.7124 -0.2214 0.057 Uiso 1 1 calc R . .
C3SA C 0.1774(3) -0.7981(3) -0.2581(2) 0.0355(15) Uani 1 1 d . . .
H3SC H 0.2064 -0.7995 -0.2262 0.043 Uiso 1 1 calc R . .
H3SD H 0.2125 -0.7744 -0.2893 0.043 Uiso 1 1 calc R . .
C4SA C 0.1142(3) -0.8766(3) -0.2727(2) 0.0346(13) Uani 1 1 d . . .
H4SC H 0.0990 -0.8787 -0.3113 0.041 Uiso 1 1 calc R . .
H4SD H 0.1303 -0.9145 -0.2669 0.041 Uiso 1 1 calc R . .
C11A C -0.0265(3) -0.7974(3) -0.0740(2) 0.0284(12) Uani 1 1 d . . .
C12A C 0.0298(3) -0.7640(3) -0.0352(2) 0.0435(15) Uani 1 1 d . . .
H12C H 0.0283 -0.7910 -0.0032 0.052 Uiso 1 1 calc R . .
C13A C 0.0903(4) -0.6882(4) -0.0437(3) 0.062(2) Uani 1 1 d . . .
H13C H 0.1296 -0.6647 -0.0174 0.075 Uiso 1 1 calc R . .
C14A C 0.0915(4) -0.6500(4) -0.0896(3) 0.060(2) Uani 1 1 d . . .
H14C H 0.1307 -0.5991 -0.0950 0.072 Uiso 1 1 calc R . .
C15A C 0.0363(4) -0.6849(4) -0.1276(3) 0.058(2) Uani 1 1 d . . .
H15C H 0.0383 -0.6582 -0.1599 0.069 Uiso 1 1 calc R . .
C16A C -0.0213(3) -0.7565(4) -0.1210(2) 0.0453(16) Uani 1 1 d . . .
H16C H -0.0588 -0.7792 -0.1487 0.054 Uiso 1 1 calc R . .
C21A C -0.1674(3) -0.9014(3) -0.08962(18) 0.0293(12) Uani 1 1 d . . .
C22A C -0.2224(6) -0.9863(6) -0.1027(4) 0.016(2) Uiso 0.50 1 d P C 1
H22C H -0.2056 -1.0221 -0.0998 0.019 Uiso 0.50 1 calc PR C 1
C23A C -0.2948(7) -1.0090(8) -0.1182(5) 0.035(3) Uiso 0.50 1 d P C 1
H23C H -0.3287 -1.0607 -0.1264 0.041 Uiso 0.50 1 calc PR C 1
C24A C -0.3196(6) -0.9559(6) -0.1220(4) 0.025(3) Uiso 0.50 1 d P C 1
H24C H -0.3699 -0.9720 -0.1336 0.031 Uiso 0.50 1 calc PR C 1
C25A C -0.2719(7) -0.8810(7) -0.1092(4) 0.022(2) Uiso 0.50 1 d P C 1
H25C H -0.2883 -0.8449 -0.1109 0.026 Uiso 0.50 1 calc PR C 1
C26A C -0.1965(6) -0.8598(7) -0.0932(4) 0.021(3) Uiso 0.50 1 d P C 1
H26C H -0.1644 -0.8080 -0.0841 0.026 Uiso 0.50 1 calc PR C 1
C22' C -0.2183(8) -0.9613(8) -0.1046(5) 0.032(3) Uiso 0.50 1 d P C 2
H22D H -0.2072 -1.0013 -0.1063 0.038 Uiso 0.50 1 calc PR C 2
C23' C -0.2934(7) -0.9806(7) -0.1203(4) 0.029(3) Uiso 0.50 1 d P C 2
H23D H -0.3300 -1.0300 -0.1322 0.035 Uiso 0.50 1 calc PR C 2
C24' C -0.3082(8) -0.9232(8) -0.1169(4) 0.030(3) Uiso 0.50 1 d P C 2
H24D H -0.3564 -0.9314 -0.1281 0.036 Uiso 0.50 1 calc PR C 2
C25' C -0.2560(7) -0.8542(7) -0.0980(5) 0.032(3) Uiso 0.50 1 d P C 2
H25D H -0.2692 -0.8158 -0.0947 0.039 Uiso 0.50 1 calc PR C 2
C26' C -0.1837(7) -0.8379(7) -0.0833(4) 0.023(3) Uiso 0.50 1 d P C 2
H26D H -0.1468 -0.7895 -0.0700 0.028 Uiso 0.50 1 calc PR C 2
C31A C -0.0966(3) -0.9130(3) -0.01141(16) 0.0228(10) Uani 1 1 d . . .
C32A C -0.0938(3) -0.9763(3) 0.0029(2) 0.0334(13) Uani 1 1 d . C .
H32C H -0.0823 -1.0025 -0.0241 0.040 Uiso 1 1 calc R . .
C33A C -0.1073(3) -1.0030(3) 0.0563(2) 0.0369(13) Uani 1 1 d . . .
H33C H -0.1042 -1.0465 0.0656 0.044 Uiso 1 1 calc R C .
C34A C -0.1253(3) -0.9667(3) 0.09570(19) 0.0333(13) Uani 1 1 d . C .
H34C H -0.1355 -0.9854 0.1321 0.040 Uiso 1 1 calc R . .
C35A C -0.1282(3) -0.9037(3) 0.08205(19) 0.0327(14) Uani 1 1 d . . .
H35C H -0.1399 -0.8778 0.1093 0.039 Uiso 1 1 calc R C .
C36A C -0.1146(3) -0.8766(3) 0.02938(16) 0.0314(11) Uani 1 1 d . C .
H36C H -0.1175 -0.8327 0.0206 0.038 Uiso 1 1 calc R . .
C1C C 0.4664(3) -0.2363(3) 0.07081(18) 0.0171(10) Uani 1 1 d . . .
C1SC C 0.1473(3) -0.4482(3) -0.03388(19) 0.0275(12) Uani 1 1 d . . .
H1SA H 0.1345 -0.4320 0.0007 0.033 Uiso 1 1 calc R . .
H1SB H 0.1440 -0.4978 -0.0281 0.033 Uiso 1 1 calc R . .
C2C C 0.5367(3) -0.1903(3) 0.10784(19) 0.0180(11) Uani 1 1 d . . .
C2SC C 0.0938(3) -0.4531(3) -0.0801(2) 0.0324(14) Uani 1 1 d . . .
H2SA H 0.0904 -0.4883 -0.1092 0.039 Uiso 1 1 calc R . .
H2SB H 0.0424 -0.4691 -0.0662 0.039 Uiso 1 1 calc R . .
Nd3 Nd 0.3333 -0.3333 0.014464(16) 0.01377(13) Uani 1 3 d S . .
O1C O 0.47263(15) -0.26243(18) 0.02662(10) 0.0184(6) Uani 1 1 d . . .
O2C O 0.40537(17) -0.23937(16) 0.08615(11) 0.0192(7) Uani 1 1 d . . .
O1SC O 0.22378(18) -0.3910(2) -0.05280(13) 0.0250(8) Uani 1 1 d . . .
C3SC C 0.1332(3) -0.3715(3) -0.1003(2) 0.0335(14) Uani 1 1 d . . .
H3SA H 0.1186 -0.3687 -0.1384 0.040 Uiso 1 1 calc R . .
H3SB H 0.1209 -0.3396 -0.0769 0.040 Uiso 1 1 calc R . .
C4SC C 0.2163(3) -0.3473(3) -0.09643(17) 0.0267(12) Uani 1 1 d . . .
H4SA H 0.2342 -0.3572 -0.1313 0.032 Uiso 1 1 calc R . .
H4SB H 0.2466 -0.2924 -0.0883 0.032 Uiso 1 1 calc R . .
C11C C 0.5189(3) -0.2029(2) 0.16840(17) 0.0183(10) Uani 1 1 d . . .
C12C C 0.5691(3) -0.1501(3) 0.20598(18) 0.0246(11) Uani 1 1 d . . .
H12B H 0.6102 -0.1039 0.1930 0.030 Uiso 1 1 calc R . .
C13C C 0.5605(3) -0.1632(3) 0.2613(2) 0.0324(13) Uani 1 1 d . . .
H13B H 0.5952 -0.1261 0.2860 0.039 Uiso 1 1 calc R . .
C14C C 0.5009(3) -0.2309(3) 0.28112(19) 0.0336(13) Uani 1 1 d . . .
H14B H 0.4945 -0.2403 0.3193 0.040 Uiso 1 1 calc R . .
C15C C 0.4514(3) -0.2840(3) 0.24475(17) 0.0268(12) Uani 1 1 d . . .
H15B H 0.4109 -0.3305 0.2580 0.032 Uiso 1 1 calc R . .
C16C C 0.4597(2) -0.2706(3) 0.18919(15) 0.0215(9) Uani 1 1 d . . .
H16B H 0.4248 -0.3079 0.1648 0.026 Uiso 1 1 calc R . .
C21C C 0.5951(3) -0.2158(3) 0.0993(2) 0.0234(13) Uani 1 1 d . . .
C22C C 0.5715(3) -0.2922(3) 0.09512(19) 0.0263(12) Uani 1 1 d . . .
H22B H 0.5189 -0.3278 0.0917 0.032 Uiso 1 1 calc R . .
C23C C 0.6231(3) -0.3177(3) 0.09581(19) 0.0324(13) Uani 1 1 d . . .
H23B H 0.6057 -0.3704 0.0932 0.039 Uiso 1 1 calc R . .
C24C C 0.6998(3) -0.2666(3) 0.1003(2) 0.0396(14) Uani 1 1 d . . .
H24B H 0.7350 -0.2842 0.1004 0.048 Uiso 1 1 calc R . .
C25C C 0.7253(3) -0.1898(3) 0.1048(2) 0.0372(14) Uani 1 1 d . . .
H25B H 0.7779 -0.1547 0.1083 0.045 Uiso 1 1 calc R . .
C26C C 0.6735(2) -0.1639(3) 0.10414(16) 0.0290(10) Uani 1 1 d . . .
H26B H 0.6911 -0.1112 0.1070 0.035 Uiso 1 1 calc R . .
C31C C 0.5613(3) -0.1092(3) 0.08872(18) 0.0229(11) Uani 1 1 d . . .
C32C C 0.5285(3) -0.0706(3) 0.1121(2) 0.0278(12) Uani 1 1 d . . .
H32B H 0.4968 -0.0918 0.1431 0.033 Uiso 1 1 calc R . .
C33C C 0.5403(3) -0.0016(3) 0.0917(2) 0.0419(16) Uani 1 1 d . . .
H33B H 0.5176 0.0241 0.1086 0.050 Uiso 1 1 calc R . .
C34C C 0.5857(3) 0.0281(3) 0.0465(2) 0.0468(17) Uani 1 1 d . . .
H34B H 0.5941 0.0747 0.0315 0.056 Uiso 1 1 calc R . .
C35C C 0.6192(3) -0.0091(3) 0.0227(2) 0.0453(16) Uani 1 1 d . . .
H35B H 0.6512 0.0127 -0.0081 0.054 Uiso 1 1 calc R . .
C36C C 0.6069(3) -0.0777(3) 0.04305(18) 0.0327(13) Uani 1 1 d . . .
H36B H 0.6297 -0.1032 0.0258 0.039 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
O2 Nd1 O2 118.79(2) 3_545 .
O2 Nd1 O2 118.79(2) 3_545 2_445
O2 Nd1 O2 118.79(2) . 2_445
O2 Nd1 O1 124.69(9) 3_545 2_445
O2 Nd1 O1 78.15(9) . 2_445
O2 Nd1 O1 52.91(9) 2_445 2_445
O2 Nd1 O1 52.90(9) 3_545 3_545
O2 Nd1 O1 124.69(9) . 3_545
O2 Nd1 O1 78.16(9) 2_445 3_545
O1 Nd1 O1 73.71(10) 2_445 3_545
O2 Nd1 O1 78.15(9) 3_545 .
O2 Nd1 O1 52.90(9) . .
O2 Nd1 O1 124.69(9) 2_445 .
O1 Nd1 O1 73.71(10) 2_445 .
O1 Nd1 O1 73.71(10) 3_545 .
O2 Nd1 O1S 70.89(9) 3_545 .
O2 Nd1 O1S 74.74(10) . .
O2 Nd1 O1S 144.32(10) 2_445 .
O1 Nd1 O1S 152.89(10) 2_445 .
O1 Nd1 O1S 123.40(10) 3_545 .
O1 Nd1 O1S 90.32(9) . .
O2 Nd1 O1S 144.32(10) 3_545 2_445
O2 Nd1 O1S 70.89(9) . 2_445
O2 Nd1 O1S 74.74(10) 2_445 2_445
O1 Nd1 O1S 90.32(9) 2_445 2_445
O1 Nd1 O1S 152.89(10) 3_545 2_445
O1 Nd1 O1S 123.40(10) . 2_445
O1S Nd1 O1S 80.21(11) . 2_445
O2 Nd1 O1S 74.74(10) 3_545 3_545
O2 Nd1 O1S 144.32(10) . 3_545
O2 Nd1 O1S 70.89(9) 2_445 3_545
O1 Nd1 O1S 123.40(9) 2_445 3_545
O1 Nd1 O1S 90.32(9) 3_545 3_545
O1 Nd1 O1S 152.89(10) . 3_545
O1S Nd1 O1S 80.22(11) . 3_545
O1S Nd1 O1S 80.21(11) 2_445 3_545
O2 Nd1 C1 26.72(10) 3_545 3_545
O2 Nd1 C1 122.35(11) . 3_545
O2 Nd1 C1 101.09(12) 2_445 3_545
O1 Nd1 C1 98.29(11) 2_445 3_545
O1 Nd1 C1 26.64(11) 3_545 3_545
O1 Nd1 C1 70.66(11) . 3_545
O1S Nd1 C1 96.76(12) . 3_545
O1S Nd1 C1 165.39(11) 2_445 3_545
O1S Nd1 C1 85.18(11) 3_545 3_545
O2 Nd1 C1 122.35(11) 3_545 2_445
O2 Nd1 C1 101.09(12) . 2_445
O2 Nd1 C1 26.72(10) 2_445 2_445
O1 Nd1 C1 26.64(11) 2_445 2_445
O1 Nd1 C1 70.66(11) 3_545 2_445
O1 Nd1 C1 98.29(11) . 2_445
O1S Nd1 C1 165.39(11) . 2_445
O1S Nd1 C1 85.18(11) 2_445 2_445
O1S Nd1 C1 96.76(12) 3_545 2_445
C1 Nd1 C1 97.23(12) 3_545 2_445
O2 Nd1 C1 101.09(12) 3_545 .
O2 Nd1 C1 26.72(11) . .
O2 Nd1 C1 122.35(11) 2_445 .
O1 Nd1 C1 70.66(11) 2_445 .
O1 Nd1 C1 98.29(11) 3_545 .
O1 Nd1 C1 26.64(11) . .
O1S Nd1 C1 85.18(11) . .
O1S Nd1 C1 96.76(12) 2_445 .
O1S Nd1 C1 165.39(11) 3_545 .
C1 Nd1 C1 97.23(12) 3_545 .
C1 Nd1 C1 97.23(12) 2_445 .
C1 O1 Nd1 90.6(3) . .
C1 O2 Nd1 91.7(3) . .
C4S O1S C1S 107.7(4) . .
C4S O1S Nd1 123.3(3) . .
C1S O1S Nd1 118.7(3) . .
O1 C1 O2 122.6(4) . .
O1 C1 C2 118.6(4) . .
O2 C1 C2 118.7(4) . .
O1 C1 Nd1 62.8(2) . .
O2 C1 Nd1 61.5(2) . .
C2 C1 Nd1 170.7(3) . .
O1S C1S C2S 106.3(5) . .
O1S C1S H1SE 110.5 . .
C2S C1S H1SE 110.5 . .
O1S C1S H1SF 110.5 . .
C2S C1S H1SF 110.5 . .
H1SE C1S H1SF 108.7 . .
C31 C2 C21 105.6(4) . .
C31 C2 C11 115.2(4) . .
C21 C2 C11 113.4(4) . .
C31 C2 C1 111.2(4) . .
C21 C2 C1 112.7(4) . .
C11 C2 C1 99.0(3) . .
C1S C2S C3S 105.9(10) . .
C1S C2S C3S' 102.9(11) . .
C3S C2S C3S' 24.1(11) . .
C1S C2S H2SE 111.2 . .
C3S C2S H2SE 88.2 . .
C3S' C2S H2SE 111.2 . .
C1S C2S H2SF 111.2 . .
C3S C2S H2SF 128.7 . .
C3S' C2S H2SF 111.2 . .
H2SE C2S H2SF 109.1 . .
C2S C3S' C4S 99.1(12) . .
C2S C3S' H3SE 112.0 . .
C4S C3S' H3SE 112.0 . .
C2S C3S' H3SF 111.9 . .
C4S C3S' H3SF 111.9 . .
H3SE C3S' H3SF 109.6 . .
C4S C3S C2S 107.7(14) . .
C4S C3S H3SG 110.2 . .
C2S C3S H3SG 110.2 . .
C4S C3S H3SH 110.2 . .
C2S C3S H3SH 110.2 . .
H3SG C3S H3SH 108.5 . .
O1S C4S C3S 105.6(9) . .
O1S C4S C3S' 105.5(10) . .
C3S C4S C3S' 22.4(12) . .
O1S C4S H4SE 110.6 . .
C3S C4S H4SE 128.6 . .
C3S' C4S H4SE 110.6 . .
O1S C4S H4SF 110.6 . .
C3S C4S H4SF 90.3 . .
C3S' C4S H4SF 110.6 . .
H4SE C4S H4SF 108.8 . .
C12 C11 C16 118.6(4) . .
C12 C11 C2 121.4(4) . .
C16 C11 C2 119.1(4) . .
C11 C12 C13 120.8(5) . .
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 . .
C14 C13 C12 119.7(5) . .
C14 C13 H13A 120.2 . .
C12 C13 H13A 120.2 . .
C15 C14 C13 120.3(5) . .
C15 C14 H14A 119.8 . .
C13 C14 H14A 119.8 . .
C14 C15 C16 119.9(5) . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C15 C16 C11 120.6(5) . .
C15 C16 H16A 119.7 . .
C11 C16 H16A 119.7 . .
C22 C21 C26 117.9(4) . .
C22 C21 C2 123.2(4) . .
C26 C21 C2 118.6(4) . .
C21 C22 C23 121.4(4) . .
C21 C22 H22A 119.3 . .
C23 C22 H22A 119.3 . .
C22 C23 C24 119.3(4) . .
C22 C23 H23A 120.4 . .
C24 C23 H23A 120.4 . .
C25 C24 C23 119.8(4) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
C24 C25 C26 121.2(4) . .
C24 C25 H25A 119.4 . .
C26 C25 H25A 119.4 . .
C25 C26 C21 120.4(4) . .
C25 C26 H26A 119.8 . .
C21 C26 H26A 119.8 . .
C32 C31 C36 117.1(4) . .
C32 C31 C2 122.0(4) . .
C36 C31 C2 120.6(4) . .
C33 C32 C31 121.7(5) . .
C33 C32 H32A 119.2 . .
C31 C32 H32A 119.2 . .
C32 C33 C34 120.7(5) . .
C32 C33 H33A 119.7 . .
C34 C33 H33A 119.7 . .
C35 C34 C33 119.1(5) . .
C35 C34 H34A 120.5 . .
C33 C34 H34A 120.5 . .
C34 C35 C36 121.6(5) . .
C34 C35 H35A 119.2 . .
C36 C35 H35A 119.2 . .
C35 C36 C31 119.8(5) . .
C35 C36 H36A 120.1 . .
C31 C36 H36A 120.1 . .
O2A C1A O1A 119.2(5) . .
O2A C1A C2A 119.5(4) . .
O1A C1A C2A 120.7(4) . .
O2A C1A Nd2 60.1(3) . .
O1A C1A Nd2 61.5(2) . .
C2A C1A Nd2 172.3(3) . .
C4SA O1SA C1SA 108.5(4) . .
C4SA O1SA Nd2 121.4(3) . .
C1SA O1SA Nd2 114.9(2) . .
O1SA C1SA C2SA 106.3(4) . .
O1SA C1SA H1SC 110.5 . .
C2SA C1SA H1SC 110.5 . .
O1SA C1SA H1SD 110.5 . .
C2SA C1SA H1SD 110.5 . .
H1SC C1SA H1SD 108.7 . .
O2A Nd2 O2A 73.60(11) . 3_645
O2A Nd2 O2A 73.60(11) . 2_435
O2A Nd2 O2A 73.60(11) 3_645 2_435
O2A Nd2 O1A 53.13(10) . .
O2A Nd2 O1A 124.30(10) 3_645 .
O2A Nd2 O1A 76.70(10) 2_435 .
O2A Nd2 O1A 76.70(10) . 3_645
O2A Nd2 O1A 53.14(10) 3_645 3_645
O2A Nd2 O1A 124.30(10) 2_435 3_645
O1A Nd2 O1A 118.51(3) . 3_645
O2A Nd2 O1A 124.30(10) . 2_435
O2A Nd2 O1A 76.70(10) 3_645 2_435
O2A Nd2 O1A 53.14(10) 2_435 2_435
O1A Nd2 O1A 118.51(3) . 2_435
O1A Nd2 O1A 118.51(3) 3_645 2_435
O2A Nd2 O1SA 122.60(11) . 2_435
O2A Nd2 O1SA 153.15(11) 3_645 2_435
O2A Nd2 O1SA 89.91(11) 2_435 2_435
O1A Nd2 O1SA 69.73(11) . 2_435
O1A Nd2 O1SA 145.50(10) 3_645 2_435
O1A Nd2 O1SA 76.45(11) 2_435 2_435
O2A Nd2 O1SA 89.91(10) . .
O2A Nd2 O1SA 122.60(11) 3_645 .
O2A Nd2 O1SA 153.15(11) 2_435 .
O1A Nd2 O1SA 76.45(11) . .
O1A Nd2 O1SA 69.73(11) 3_645 .
O1A Nd2 O1SA 145.50(10) 2_435 .
O1SA Nd2 O1SA 81.21(11) 2_435 .
O2A Nd2 O1SA 153.15(11) . 3_645
O2A Nd2 O1SA 89.91(10) 3_645 3_645
O2A Nd2 O1SA 122.60(11) 2_435 3_645
O1A Nd2 O1SA 145.50(10) . 3_645
O1A Nd2 O1SA 76.45(11) 3_645 3_645
O1A Nd2 O1SA 69.73(11) 2_435 3_645
O1SA Nd2 O1SA 81.21(11) 2_435 3_645
O1SA Nd2 O1SA 81.21(11) . 3_645
O2A Nd2 C1A 68.82(12) . 3_645
O2A Nd2 C1A 26.70(11) 3_645 3_645
O2A Nd2 C1A 97.50(12) 2_435 3_645
O1A Nd2 C1A 121.10(13) . 3_645
O1A Nd2 C1A 27.15(12) 3_645 3_645
O1A Nd2 C1A 100.48(12) 2_435 3_645
O1SA Nd2 C1A 168.01(13) 2_435 3_645
O1SA Nd2 C1A 95.95(13) . 3_645
O1SA Nd2 C1A 86.86(12) 3_645 3_645
O2A Nd2 C1A 97.50(12) . 2_435
O2A Nd2 C1A 68.82(12) 3_645 2_435
O2A Nd2 C1A 26.70(11) 2_435 2_435
O1A Nd2 C1A 100.47(12) . 2_435
O1A Nd2 C1A 121.11(12) 3_645 2_435
O1A Nd2 C1A 27.15(12) 2_435 2_435
O1SA Nd2 C1A 86.86(12) 2_435 2_435
O1SA Nd2 C1A 168.01(13) . 2_435
O1SA Nd2 C1A 95.95(12) 3_645 2_435
C1A Nd2 C1A 95.51(13) 3_645 2_435
O2A Nd2 C1A 26.70(11) . .
O2A Nd2 C1A 97.50(12) 3_645 .
O2A Nd2 C1A 68.81(12) 2_435 .
O1A Nd2 C1A 27.15(12) . .
O1A Nd2 C1A 100.48(12) 3_645 .
O1A Nd2 C1A 121.10(13) 2_435 .
O1SA Nd2 C1A 95.95(12) 2_435 .
O1SA Nd2 C1A 86.86(12) . .
O1SA Nd2 C1A 168.02(13) 3_645 .
C1A Nd2 C1A 95.51(13) 3_645 .
C1A Nd2 C1A 95.51(13) 2_435 .
C1A O1A Nd2 91.3(3) . .
C1A O2A Nd2 93.2(3) . .
C31A C2A C1A 111.0(4) . .
C31A C2A C21A 107.0(4) . .
C1A C2A C21A 111.3(4) . .
C31A C2A C11A 112.2(4) . .
C1A C2A C11A 100.7(4) . .
C21A C2A C11A 114.6(4) . .
C3SA C2SA C1SA 101.0(5) . .
C3SA C2SA H2SC 111.6 . .
C1SA C2SA H2SC 111.6 . .
C3SA C2SA H2SD 111.6 . .
C1SA C2SA H2SD 111.6 . .
H2SC C2SA H2SD 109.4 . .
C2SA C3SA C4SA 103.2(5) . .
C2SA C3SA H3SC 111.1 . .
C4SA C3SA H3SC 111.1 . .
C2SA C3SA H3SD 111.1 . .
C4SA C3SA H3SD 111.1 . .
H3SC C3SA H3SD 109.1 . .
O1SA C4SA C3SA 105.2(4) . .
O1SA C4SA H4SC 110.7 . .
C3SA C4SA H4SC 110.7 . .
O1SA C4SA H4SD 110.7 . .
C3SA C4SA H4SD 110.7 . .
H4SC C4SA H4SD 108.8 . .
C12A C11A C16A 118.6(5) . .
C12A C11A C2A 120.9(5) . .
C16A C11A C2A 119.9(5) . .
C11A C12A C13A 119.3(5) . .
C11A C12A H12C 120.4 . .
C13A C12A H12C 120.4 . .
C14A C13A C12A 119.7(7) . .
C14A C13A H13C 120.1 . .
C12A C13A H13C 120.1 . .
C15A C14A C13A 119.6(6) . .
C15A C14A H14C 120.2 . .
C13A C14A H14C 120.2 . .
C16A C15A C14A 122.1(6) . .
C16A C15A H15C 118.9 . .
C14A C15A H15C 118.9 . .
C15A C16A C11A 120.7(6) . .
C15A C16A H16C 119.7 . .
C11A C16A H16C 119.7 . .
C22' C21A C26A 101.9(9) . .
C22' C21A C26' 117.4(9) . .
C26A C21A C26' 16.4(7) . .
C22' C21A C2A 128.0(8) . .
C26A C21A C2A 130.1(7) . .
C26' C21A C2A 114.3(6) . .
C22' C21A C22A 13.3(9) . .
C26A C21A C22A 114.6(8) . .
C26' C21A C22A 129.6(8) . .
C2A C21A C22A 115.1(6) . .
C23A C22A C21A 119.3(10) . .
C23A C22A H22C 120.3 . .
C21A C22A H22C 120.3 . .
C22A C23A C24A 120.2(12) . .
C22A C23A H23C 119.9 . .
C24A C23A H23C 119.9 . .
C25A C24A C23A 120.7(11) . .
C25A C24A H24C 119.7 . .
C23A C24A H24C 119.7 . .
C24A C25A C26A 117.2(10) . .
C24A C25A H25C 121.4 . .
C26A C25A H25C 121.4 . .
C21A C26A C25A 127.8(11) . .
C21A C26A H26C 116.1 . .
C25A C26A H26C 116.1 . .
C21A C22' C23' 128.7(13) . .
C21A C22' H22D 115.6 . .
C23' C22' H22D 115.6 . .
C24' C23' C22' 114.6(12) . .
C24' C23' H23D 122.7 . .
C22' C23' H23D 122.7 . .
C23' C24' C25' 121.6(12) . .
C23' C24' H24D 119.2 . .
C25' C24' H24D 119.2 . .
C24' C25' C26' 121.8(12) . .
C24' C25' H25D 119.1 . .
C26' C25' H25D 119.1 . .
C25' C26' C21A 115.8(10) . .
C25' C26' H26D 122.1 . .
C21A C26' H26D 122.1 . .
C32A C31A C36A 117.7(4) . .
C32A C31A C2A 124.8(4) . .
C36A C31A C2A 117.4(4) . .
C31A C32A C33A 121.1(5) . .
C31A C32A H32C 119.4 . .
C33A C32A H32C 119.4 . .
C34A C33A C32A 120.3(5) . .
C34A C33A H33C 119.8 . .
C32A C33A H33C 119.8 . .
C35A C34A C33A 119.2(5) . .
C35A C34A H34C 120.4 . .
C33A C34A H34C 120.4 . .
C34A C35A C36A 121.0(5) . .
C34A C35A H35C 119.5 . .
C36A C35A H35C 119.5 . .
C35A C36A C31A 120.8(4) . .
C35A C36A H36C 119.6 . .
C31A C36A H36C 119.6 . .
O1C C1C O2C 123.0(4) . .
O1C C1C C2C 120.5(4) . .
O2C C1C C2C 116.2(4) . .
O1C C1C Nd3 62.4(2) . .
O2C C1C Nd3 62.1(2) . .
C2C C1C Nd3 172.7(3) . .
O1SC C1SC C2SC 104.7(4) . .
O1SC C1SC H1SA 110.8 . .
C2SC C1SC H1SA 110.8 . .
O1SC C1SC H1SB 110.8 . .
C2SC C1SC H1SB 110.8 . .
H1SA C1SC H1SB 108.9 . .
C11C C2C C21C 103.6(4) . .
C11C C2C C31C 113.6(4) . .
C21C C2C C31C 115.5(4) . .
C11C C2C C1C 113.5(4) . .
C21C C2C C1C 110.7(4) . .
C31C C2C C1C 100.2(4) . .
C3SC C2SC C1SC 101.5(4) . .
C3SC C2SC H2SA 111.5 . .
C1SC C2SC H2SA 111.5 . .
C3SC C2SC H2SB 111.5 . .
C1SC C2SC H2SB 111.5 . .
H2SA C2SC H2SB 109.3 . .
O2C Nd3 O2C 75.01(10) 2_545 3_655
O2C Nd3 O2C 75.01(10) 2_545 .
O2C Nd3 O2C 75.01(10) 3_655 .
O2C Nd3 O1C 53.01(9) 2_545 2_545
O2C Nd3 O1C 125.41(9) 3_655 2_545
O2C Nd3 O1C 76.46(10) . 2_545
O2C Nd3 O1C 76.46(10) 2_545 3_655
O2C Nd3 O1C 53.01(9) 3_655 3_655
O2C Nd3 O1C 125.41(9) . 3_655
O1C Nd3 O1C 118.58(2) 2_545 3_655
O2C Nd3 O1C 125.41(9) 2_545 .
O2C Nd3 O1C 76.46(10) 3_655 .
O2C Nd3 O1C 53.01(9) . .
O1C Nd3 O1C 118.58(2) 2_545 .
O1C Nd3 O1C 118.58(2) 3_655 .
O2C Nd3 O1SC 124.35(10) 2_545 3_655
O2C Nd3 O1SC 149.80(10) 3_655 3_655
O2C Nd3 O1SC 87.39(10) . 3_655
O1C Nd3 O1SC 71.74(10) 2_545 3_655
O1C Nd3 O1SC 146.48(9) 3_655 3_655
O1C Nd3 O1SC 73.34(11) . 3_655
O2C Nd3 O1SC 149.80(10) 2_545 2_545
O2C Nd3 O1SC 87.39(10) 3_655 2_545
O2C Nd3 O1SC 124.35(10) . 2_545
O1C Nd3 O1SC 146.48(9) 2_545 2_545
O1C Nd3 O1SC 73.34(11) 3_655 2_545
O1C Nd3 O1SC 71.74(10) . 2_545
O1SC Nd3 O1SC 82.51(11) 3_655 2_545
O2C Nd3 O1SC 87.39(10) 2_545 .
O2C Nd3 O1SC 124.35(10) 3_655 .
O2C Nd3 O1SC 149.80(10) . .
O1C Nd3 O1SC 73.35(11) 2_545 .
O1C Nd3 O1SC 71.74(10) 3_655 .
O1C Nd3 O1SC 146.48(9) . .
O1SC Nd3 O1SC 82.51(11) 3_655 .
O1SC Nd3 O1SC 82.51(11) 2_545 .
O2C Nd3 C1C 27.04(11) 2_545 2_545
O2C Nd3 C1C 99.64(12) 3_655 2_545
O2C Nd3 C1C 70.70(11) . 2_545
O1C Nd3 C1C 26.35(11) 2_545 2_545
O1C Nd3 C1C 100.09(12) 3_655 2_545
O1C Nd3 C1C 122.87(12) . 2_545
O1SC Nd3 C1C 97.31(12) 3_655 2_545
O1SC Nd3 C1C 164.82(12) 2_545 2_545
O1SC Nd3 C1C 82.42(12) . 2_545
O2C Nd3 C1C 99.64(12) 2_545 .
O2C Nd3 C1C 70.70(11) 3_655 .
O2C Nd3 C1C 27.04(11) . .
O1C Nd3 C1C 100.09(12) 2_545 .
O1C Nd3 C1C 122.87(12) 3_655 .
O1C Nd3 C1C 26.35(11) . .
O1SC Nd3 C1C 82.42(12) 3_655 .
O1SC Nd3 C1C 97.31(12) 2_545 .
O1SC Nd3 C1C 164.82(12) . .
C1C Nd3 C1C 97.71(12) 2_545 .
O2C Nd3 C1C 70.70(11) 2_545 3_655
O2C Nd3 C1C 27.04(11) 3_655 3_655
O2C Nd3 C1C 99.64(12) . 3_655
O1C Nd3 C1C 122.88(12) 2_545 3_655
O1C Nd3 C1C 26.35(11) 3_655 3_655
O1C Nd3 C1C 100.09(12) . 3_655
O1SC Nd3 C1C 164.82(12) 3_655 3_655
O1SC Nd3 C1C 82.42(12) 2_545 3_655
O1SC Nd3 C1C 97.31(12) . 3_655
C1C Nd3 C1C 97.71(12) 2_545 3_655
C1C Nd3 C1C 97.71(12) . 3_655
C1C O1C Nd3 91.2(3) . .
C1C O2C Nd3 90.9(3) . .
C4SC O1SC C1SC 108.8(3) . .
C4SC O1SC Nd3 122.2(3) . .
C1SC O1SC Nd3 119.9(3) . .
C4SC C3SC C2SC 103.3(4) . .
C4SC C3SC H3SA 111.1 . .
C2SC C3SC H3SA 111.1 . .
C4SC C3SC H3SB 111.1 . .
C2SC C3SC H3SB 111.1 . .
H3SA C3SC H3SB 109.1 . .
O1SC C4SC C3SC 106.9(4) . .
O1SC C4SC H4SA 110.3 . .
C3SC C4SC H4SA 110.3 . .
O1SC C4SC H4SB 110.3 . .
C3SC C4SC H4SB 110.3 . .
H4SA C4SC H4SB 108.6 . .
C16C C11C C12C 117.3(4) . .
C16C C11C C2C 122.6(4) . .
C12C C11C C2C 119.5(4) . .
C13C C12C C11C 121.8(5) . .
C13C C12C H12B 119.1 . .
C11C C12C H12B 119.1 . .
C12C C13C C14C 119.9(5) . .
C12C C13C H13B 120.1 . .
C14C C13C H13B 120.1 . .
C15C C14C C13C 119.2(4) . .
C15C C14C H14B 120.4 . .
C13C C14C H14B 120.4 . .
C14C C15C C16C 120.9(5) . .
C14C C15C H15B 119.6 . .
C16C C15C H15B 119.6 . .
C15C C16C C11C 120.9(4) . .
C15C C16C H16B 119.5 . .
C11C C16C H16B 119.5 . .
C22C C21C C26C 118.4(5) . .
C22C C21C C2C 119.9(5) . .
C26C C21C C2C 121.0(5) . .
C23C C22C C21C 121.2(5) . .
C23C C22C H22B 119.4 . .
C21C C22C H22B 119.4 . .
C22C C23C C24C 120.2(5) . .
C22C C23C H23B 119.9 . .
C24C C23C H23B 119.9 . .
C23C C24C C25C 120.1(5) . .
C23C C24C H24B 119.9 . .
C25C C24C H24B 119.9 . .
C24C C25C C26C 119.9(5) . .
C24C C25C H25B 120.1 . .
C26C C25C H25B 120.1 . .
C25C C26C C21C 120.3(5) . .
C25C C26C H26B 119.8 . .
C21C C26C H26B 119.8 . .
C32C C31C C36C 118.2(5) . .
C32C C31C C2C 119.5(4) . .
C36C C31C C2C 121.6(5) . .
C31C C32C C33C 122.3(5) . .
C31C C32C H32B 118.8 . .
C33C C32C H32B 118.8 . .
C34C C33C C32C 118.2(6) . .
C34C C33C H33B 120.9 . .
C32C C33C H33B 120.9 . .
C33C C34C C35C 120.5(6) . .
C33C C34C H34B 119.8 . .
C35C C34C H34B 119.8 . .
C34C C35C C36C 121.0(5) . .
C34C C35C H35B 119.5 . .
C36C C35C H35B 119.5 . .
C35C C36C C31C 119.8(5) . .
C35C C36C H36B 120.1 . .
C31C C36C H36B 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.457(3) 3_545
Nd1 O2 2.457(3) .
Nd1 O2 2.457(3) 2_445
Nd1 O1 2.484(3) 2_445
Nd1 O1 2.484(3) 3_545
Nd1 O1 2.484(3) .
Nd1 O1S 2.559(3) .
Nd1 O1S 2.559(3) 2_445
Nd1 O1S 2.559(3) 3_545
Nd1 C1 2.793(5) 3_545
Nd1 C1 2.793(5) 2_445
Nd1 C1 2.793(5) .
O1 C1 1.252(5) .
O2 C1 1.256(5) .
O1S C4S 1.433(5) .
O1S C1S 1.437(6) .
C1 C2 1.556(6) .
C1S C2S 1.464(7) .
C1S H1SE 0.9900 .
C1S H1SF 0.9900 .
C2 C31 1.525(6) .
C2 C21 1.538(6) .
C2 C11 1.545(6) .
C2S C3S 1.47(2) .
C2S C3S' 1.49(2) .
C2S H2SE 0.9900 .
C2S H2SF 0.9900 .
C3S' C4S 1.62(2) .
C3S' H3SE 0.9900 .
C3S' H3SF 0.9900 .
C3S C4S 1.47(2) .
C3S H3SG 0.9900 .
C3S H3SH 0.9900 .
C4S H4SE 0.9900 .
C4S H4SF 0.9900 .
C11 C12 1.377(6) .
C11 C16 1.389(6) .
C12 C13 1.390(6) .
C12 H12A 0.9500 .
C13 C14 1.374(7) .
C13 H13A 0.9500 .
C14 C15 1.369(7) .
C14 H14A 0.9500 .
C15 C16 1.387(7) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C21 C22 1.375(6) .
C21 C26 1.412(6) .
C22 C23 1.396(5) .
C22 H22A 0.9500 .
C23 C24 1.398(6) .
C23 H23A 0.9500 .
C24 C25 1.354(6) .
C24 H24A 0.9500 .
C25 C26 1.380(6) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C31 C32 1.388(6) .
C31 C36 1.415(6) .
C32 C33 1.373(6) .
C32 H32A 0.9500 .
C33 C34 1.386(7) .
C33 H33A 0.9500 .
C34 C35 1.350(7) .
C34 H34A 0.9500 .
C35 C36 1.396(6) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C1A O2A 1.265(5) .
C1A O1A 1.283(6) .
C1A C2A 1.549(7) .
C1A Nd2 2.811(5) .
O1SA C4SA 1.439(5) .
O1SA C1SA 1.450(6) .
O1SA Nd2 2.569(3) .
C1SA C2SA 1.548(7) .
C1SA H1SC 0.9900 .
C1SA H1SD 0.9900 .
Nd2 O2A 2.441(3) .
Nd2 O2A 2.441(3) 3_645
Nd2 O2A 2.441(3) 2_435
Nd2 O1A 2.472(3) .
Nd2 O1A 2.472(3) 3_645
Nd2 O1A 2.472(3) 2_435
Nd2 O1SA 2.569(3) 2_435
Nd2 O1SA 2.569(3) 3_645
Nd2 C1A 2.811(5) 3_645
Nd2 C1A 2.811(5) 2_435
C2A C31A 1.539(6) .
C2A C21A 1.546(7) .
C2A C11A 1.552(7) .
C2SA C3SA 1.485(7) .
C2SA H2SC 0.9900 .
C2SA H2SD 0.9900 .
C3SA C4SA 1.512(7) .
C3SA H3SC 0.9900 .
C3SA H3SD 0.9900 .
C4SA H4SC 0.9900 .
C4SA H4SD 0.9900 .
C11A C12A 1.379(7) .
C11A C16A 1.393(6) .
C12A C13A 1.430(8) .
C12A H12C 0.9500 .
C13A C14A 1.363(9) .
C13A H13C 0.9500 .
C14A C15A 1.355(9) .
C14A H14C 0.9500 .
C15A C16A 1.349(8) .
C15A H15C 0.9500 .
C16A H16C 0.9500 .
C21A C22' 1.198(14) .
C21A C26A 1.256(12) .
C21A C26' 1.495(12) .
C21A C22A 1.555(12) .
C22A C23A 1.362(16) .
C22A H22C 0.9500 .
C23A C24A 1.408(16) .
C23A H23C 0.9500 .
C24A C25A 1.375(15) .
C24A H24C 0.9500 .
C25A C26A 1.427(16) .
C25A H25C 0.9500 .
C26A H26C 0.9500 .
C22' C23' 1.430(18) .
C22' H22D 0.9500 .
C23' C24' 1.349(16) .
C23' H23D 0.9500 .
C24' C25' 1.352(16) .
C24' H24D 0.9500 .
C25' C26' 1.387(16) .
C25' H25D 0.9500 .
C26' H26D 0.9500 .
C31A C32A 1.364(6) .
C31A C36A 1.399(6) .
C32A C33A 1.391(6) .
C32A H32C 0.9500 .
C33A C34A 1.372(7) .
C33A H33C 0.9500 .
C34A C35A 1.357(7) .
C34A H34C 0.9500 .
C35A C36A 1.375(6) .
C35A H35C 0.9500 .
C36A H36C 0.9500 .
C1C O1C 1.240(5) .
C1C O2C 1.270(5) .
C1C C2C 1.553(6) .
C1C Nd3 2.794(5) .
C1SC O1SC 1.479(5) .
C1SC C2SC 1.540(6) .
C1SC H1SA 0.9900 .
C1SC H1SB 0.9900 .
C2C C11C 1.518(6) .
C2C C21C 1.533(7) .
C2C C31C 1.541(6) .
C2SC C3SC 1.522(7) .
C2SC H2SA 0.9900 .
C2SC H2SB 0.9900 .
Nd3 O2C 2.469(3) 2_545
Nd3 O2C 2.469(3) 3_655
Nd3 O2C 2.469(3) .
Nd3 O1C 2.477(3) 2_545
Nd3 O1C 2.477(3) 3_655
Nd3 O1C 2.477(3) .
Nd3 O1SC 2.541(3) 3_655
Nd3 O1SC 2.541(3) 2_545
Nd3 O1SC 2.541(3) .
Nd3 C1C 2.794(5) 2_545
Nd3 C1C 2.794(5) 3_655
O1SC C4SC 1.449(5) .
C3SC C4SC 1.511(6) .
C3SC H3SA 0.9900 .
C3SC H3SB 0.9900 .
C4SC H4SA 0.9900 .
C4SC H4SB 0.9900 .
C11C C16C 1.398(6) .
C11C C12C 1.396(6) .
C12C C13C 1.376(6) .
C12C H12B 0.9500 .
C13C C14C 1.393(7) .
C13C H13B 0.9500 .
C14C C15C 1.375(6) .
C14C H14B 0.9500 .
C15C C16C 1.382(5) .
C15C H15B 0.9500 .
C16C H16B 0.9500 .
C21C C22C 1.385(7) .
C21C C26C 1.412(7) .
C22C C23C 1.387(6) .
C22C H22B 0.9500 .
C23C C24C 1.383(7) .
C23C H23B 0.9500 .
C24C C25C 1.386(7) .
C24C H24B 0.9500 .
C25C C26C 1.396(7) .
C25C H25B 0.9500 .
C26C H26B 0.9500 .
C31C C32C 1.385(7) .
C31C C36C 1.390(6) .
C32C C33C 1.394(7) .
C32C H32B 0.9500 .
C33C C34C 1.373(7) .
C33C H33B 0.9500 .
C34C C35C 1.377(8) .
C34C H34B 0.9500 .
C35C C36C 1.384(7) .
C35C H35B 0.9500 .
C36C H36B 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Nd1 O1 C1 148.9(3) 3_545 .
O2 Nd1 O1 C1 8.1(2) . .
O2 Nd1 O1 C1 -94.1(3) 2_445 .
O1 Nd1 O1 C1 -79.2(3) 2_445 .
O1 Nd1 O1 C1 -156.6(3) 3_545 .
O1S Nd1 O1 C1 78.6(3) . .
O1S Nd1 O1 C1 0.1(3) 2_445 .
O1S Nd1 O1 C1 147.3(3) 3_545 .
C1 Nd1 O1 C1 175.6(3) 3_545 .
C1 Nd1 O1 C1 -89.60(18) 2_445 .
O2 Nd1 O2 C1 -52.9(3) 3_545 .
O2 Nd1 O2 C1 105.4(2) 2_445 .
O1 Nd1 O2 C1 70.4(2) 2_445 .
O1 Nd1 O2 C1 10.0(3) 3_545 .
O1 Nd1 O2 C1 -8.0(2) . .
O1S Nd1 O2 C1 -110.4(3) . .
O1S Nd1 O2 C1 164.9(3) 2_445 .
O1S Nd1 O2 C1 -157.4(2) 3_545 .
C1 Nd1 O2 C1 -22.0(3) 3_545 .
C1 Nd1 O2 C1 84.0(3) 2_445 .
O2 Nd1 O1S C4S 176.6(4) 3_545 .
O2 Nd1 O1S C4S -54.8(4) . .
O2 Nd1 O1S C4S 63.6(4) 2_445 .
O1 Nd1 O1S C4S -53.2(5) 2_445 .
O1 Nd1 O1S C4S -176.6(4) 3_545 .
O1 Nd1 O1S C4S -106.0(4) . .
O1S Nd1 O1S C4S 17.9(4) 2_445 .
O1S Nd1 O1S C4S 99.5(3) 3_545 .
C1 Nd1 O1S C4S -176.6(4) 3_545 .
C1 Nd1 O1S C4S 20.4(7) 2_445 .
C1 Nd1 O1S C4S -79.9(4) . .
O2 Nd1 O1S C1S -42.5(4) 3_545 .
O2 Nd1 O1S C1S 86.0(4) . .
O2 Nd1 O1S C1S -155.6(3) 2_445 .
O1 Nd1 O1S C1S 87.6(4) 2_445 .
O1 Nd1 O1S C1S -35.8(4) 3_545 .
O1 Nd1 O1S C1S 34.8(4) . .
O1S Nd1 O1S C1S 158.7(4) 2_445 .
O1S Nd1 O1S C1S -119.6(4) 3_545 .
C1 Nd1 O1S C1S -35.7(4) 3_545 .
C1 Nd1 O1S C1S 161.2(5) 2_445 .
C1 Nd1 O1S C1S 61.0(4) . .
Nd1 O1 C1 O2 -15.1(4) . .
Nd1 O1 C1 C2 169.6(3) . .
Nd1 O2 C1 O1 15.2(4) . .
Nd1 O2 C1 C2 -169.4(3) . .
O2 Nd1 C1 O1 -31.0(3) 3_545 .
O2 Nd1 C1 O1 -165.6(4) . .
O2 Nd1 C1 O1 103.9(2) 2_445 .
O1 Nd1 C1 O1 92.1(3) 2_445 .
O1 Nd1 C1 O1 22.7(3) 3_545 .
O1S Nd1 C1 O1 -100.4(2) . .
O1S Nd1 C1 O1 -179.9(2) 2_445 .
O1S Nd1 C1 O1 -102.9(5) 3_545 .
C1 Nd1 C1 O1 -4.2(3) 3_545 .
C1 Nd1 C1 O1 94.09(18) 2_445 .
O2 Nd1 C1 O2 134.6(2) 3_545 .
O2 Nd1 C1 O2 -90.6(2) 2_445 .
O1 Nd1 C1 O2 -102.3(2) 2_445 .
O1 Nd1 C1 O2 -171.7(2) 3_545 .
O1 Nd1 C1 O2 165.6(4) . .
O1S Nd1 C1 O2 65.2(2) . .
O1S Nd1 C1 O2 -14.4(2) 2_445 .
O1S Nd1 C1 O2 62.7(6) 3_545 .
C1 Nd1 C1 O2 161.4(3) 3_545 .
C1 Nd1 C1 O2 -100.3(3) 2_445 .
O2 Nd1 C1 C2 -132(2) 3_545 .
O2 Nd1 C1 C2 94(2) . .
O2 Nd1 C1 C2 3(2) 2_445 .
O1 Nd1 C1 C2 -8.6(19) 2_445 .
O1 Nd1 C1 C2 -78(2) 3_545 .
O1 Nd1 C1 C2 -101(2) . .
O1S Nd1 C1 C2 159(2) . .
O1S Nd1 C1 C2 79(2) 2_445 .
O1S Nd1 C1 C2 156.5(17) 3_545 .
C1 Nd1 C1 C2 -104.9(19) 3_545 .
C1 Nd1 C1 C2 -7(2) 2_445 .
C4S O1S C1S C2S -26.7(7) . .
Nd1 O1S C1S C2S -173.1(4) . .
O1 C1 C2 C31 -157.6(4) . .
O2 C1 C2 C31 26.9(6) . .
Nd1 C1 C2 C31 -62(2) . .
O1 C1 C2 C21 -39.3(6) . .
O2 C1 C2 C21 145.2(4) . .
Nd1 C1 C2 C21 57(2) . .
O1 C1 C2 C11 80.8(5) . .
O2 C1 C2 C11 -94.7(4) . .
Nd1 C1 C2 C11 176.6(18) . .
O1S C1S C2S C3S 18.4(10) . .
O1S C1S C2S C3S' 43.1(10) . .
C1S C2S C3S' C4S -39.2(13) . .
C3S C2S C3S' C4S 61(3) . .
C1S C2S C3S C4S -3.8(13) . .
C3S' C2S C3S C4S -90(5) . .
C1S O1S C4S C3S 24.0(9) . .
Nd1 O1S C4S C3S 168.5(8) . .
C1S O1S C4S C3S' 0.8(10) . .
Nd1 O1S C4S C3S' 145.2(9) . .
C2S C3S C4S O1S -12.2(13) . .
C2S C3S C4S C3S' 81(5) . .
C2S C3S' C4S O1S 24.1(14) . .
C2S C3S' C4S C3S -69(4) . .
C31 C2 C11 C12 -33.8(6) . .
C21 C2 C11 C12 -155.5(4) . .
C1 C2 C11 C12 84.9(5) . .
C31 C2 C11 C16 157.2(4) . .
C21 C2 C11 C16 35.5(6) . .
C1 C2 C11 C16 -84.1(5) . .
C16 C11 C12 C13 -4.8(7) . .
C2 C11 C12 C13 -173.8(4) . .
C11 C12 C13 C14 2.2(7) . .
C12 C13 C14 C15 1.3(8) . .
C13 C14 C15 C16 -2.3(8) . .
C14 C15 C16 C11 -0.4(8) . .
C12 C11 C16 C15 3.8(7) . .
C2 C11 C16 C15 173.2(4) . .
C31 C2 C21 C22 92.2(5) . .
C11 C2 C21 C22 -140.8(4) . .
C1 C2 C21 C22 -29.4(6) . .
C31 C2 C21 C26 -81.4(5) . .
C11 C2 C21 C26 45.6(6) . .
C1 C2 C21 C26 157.0(4) . .
C26 C21 C22 C23 -0.4(7) . .
C2 C21 C22 C23 -174.1(4) . .
C21 C22 C23 C24 -1.4(7) . .
C22 C23 C24 C25 2.7(7) . .
C23 C24 C25 C26 -2.2(8) . .
C24 C25 C26 C21 0.3(8) . .
C22 C21 C26 C25 1.0(7) . .
C2 C21 C26 C25 175.0(4) . .
C21 C2 C31 C32 -82.4(5) . .
C11 C2 C31 C32 151.7(4) . .
C1 C2 C31 C32 40.1(6) . .
C21 C2 C31 C36 91.5(5) . .
C11 C2 C31 C36 -34.4(6) . .
C1 C2 C31 C36 -146.0(4) . .
C36 C31 C32 C33 2.4(6) . .
C2 C31 C32 C33 176.5(4) . .
C31 C32 C33 C34 -0.4(7) . .
C32 C33 C34 C35 -0.9(7) . .
C33 C34 C35 C36 -0.1(7) . .
C34 C35 C36 C31 2.3(7) . .
C32 C31 C36 C35 -3.3(6) . .
C2 C31 C36 C35 -177.5(4) . .
C4SA O1SA C1SA C2SA 6.4(6) . .
Nd2 O1SA C1SA C2SA 146.0(4) . .
C4SA O1SA Nd2 O2A 130.5(3) . .
C1SA O1SA Nd2 O2A -3.4(3) . .
C4SA O1SA Nd2 O2A 60.1(3) . 3_645
C1SA O1SA Nd2 O2A -73.8(3) . 3_645
C4SA O1SA Nd2 O2A -178.5(3) . 2_435
C1SA O1SA Nd2 O2A 47.7(4) . 2_435
C4SA O1SA Nd2 O1A -177.6(3) . .
C1SA O1SA Nd2 O1A 48.5(3) . .
C4SA O1SA Nd2 O1A 54.6(3) . 3_645
C1SA O1SA Nd2 O1A -79.3(3) . 3_645
C4SA O1SA Nd2 O1A -56.5(4) . 2_435
C1SA O1SA Nd2 O1A 169.6(3) . 2_435
C4SA O1SA Nd2 O1SA -106.5(3) . 2_435
C1SA O1SA Nd2 O1SA 119.6(4) . 2_435
C4SA O1SA Nd2 O1SA -24.1(3) . 3_645
C1SA O1SA Nd2 O1SA -158.0(4) . 3_645
C4SA O1SA Nd2 C1A 61.8(3) . 3_645
C1SA O1SA Nd2 C1A -72.1(3) . 3_645
C4SA O1SA Nd2 C1A -101.2(7) . 2_435
C1SA O1SA Nd2 C1A 124.9(6) . 2_435
C4SA O1SA Nd2 C1A 157.0(3) . .
C1SA O1SA Nd2 C1A 23.1(3) . .
O1A C1A Nd2 O2A 162.0(5) . .
C2A C1A Nd2 O2A -89(3) . .
O2A C1A Nd2 O2A 26.4(3) . 3_645
O1A C1A Nd2 O2A -171.5(3) . 3_645
C2A C1A Nd2 O2A -63(3) . 3_645
O2A C1A Nd2 O2A 95.5(3) . 2_435
O1A C1A Nd2 O2A -102.4(3) . 2_435
C2A C1A Nd2 O2A 6(3) . 2_435
O2A C1A Nd2 O1A -162.0(5) . .
C2A C1A Nd2 O1A 109(3) . .
O2A C1A Nd2 O1A -27.3(3) . 3_645
O1A C1A Nd2 O1A 134.7(3) . 3_645
C2A C1A Nd2 O1A -117(3) . 3_645
O2A C1A Nd2 O1A 105.4(3) . 2_435
O1A C1A Nd2 O1A -92.6(2) . 2_435
C2A C1A Nd2 O1A 16(3) . 2_435
O2A C1A Nd2 O1SA -176.9(3) . 2_435
O1A C1A Nd2 O1SA -14.8(3) . 2_435
C2A C1A Nd2 O1SA 94(3) . 2_435
O2A C1A Nd2 O1SA -96.1(3) . .
O1A C1A Nd2 O1SA 66.0(3) . .
C2A C1A Nd2 O1SA 175(3) . .
O2A C1A Nd2 O1SA -101.3(6) . 3_645
O1A C1A Nd2 O1SA 60.7(7) . 3_645
C2A C1A Nd2 O1SA 169(2) . 3_645
O2A C1A Nd2 C1A -0.4(3) . 3_645
O1A C1A Nd2 C1A 161.7(3) . 3_645
C2A C1A Nd2 C1A -90(2) . 3_645
O2A C1A Nd2 C1A 95.7(2) . 2_435
O1A C1A Nd2 C1A -102.2(3) . 2_435
C2A C1A Nd2 C1A 6(3) . 2_435
O2A C1A O1A Nd2 17.8(5) . .
C2A C1A O1A Nd2 -171.5(4) . .
O2A Nd2 O1A C1A -10.0(3) . .
O2A Nd2 O1A C1A 10.2(3) 3_645 .
O2A Nd2 O1A C1A 69.3(3) 2_435 .
O1A Nd2 O1A C1A -52.7(3) 3_645 .
O1A Nd2 O1A C1A 103.2(3) 2_435 .
O1SA Nd2 O1A C1A 164.2(3) 2_435 .
O1SA Nd2 O1A C1A -110.3(3) . .
O1SA Nd2 O1A C1A -161.4(3) 3_645 .
C1A Nd2 O1A C1A -21.5(3) 3_645 .
C1A Nd2 O1A C1A 81.6(3) 2_435 .
O1A C1A O2A Nd2 -18.1(5) . .
C2A C1A O2A Nd2 171.1(4) . .
O2A Nd2 O2A C1A -152.6(3) 3_645 .
O2A Nd2 O2A C1A -75.3(3) 2_435 .
O1A Nd2 O2A C1A 10.1(3) . .
O1A Nd2 O2A C1A 152.4(3) 3_645 .
O1A Nd2 O2A C1A -92.0(3) 2_435 .
O1SA Nd2 O2A C1A 3.7(3) 2_435 .
O1SA Nd2 O2A C1A 83.2(3) . .
O1SA Nd2 O2A C1A 153.2(3) 3_645 .
C1A Nd2 O2A C1A 179.6(3) 3_645 .
C1A Nd2 O2A C1A -87.4(2) 2_435 .
O2A C1A C2A C31A -55.8(6) . .
O1A C1A C2A C31A 133.6(5) . .
Nd2 C1A C2A C31A 29(3) . .
O2A C1A C2A C21A -174.8(4) . .
O1A C1A C2A C21A 14.5(7) . .
Nd2 C1A C2A C21A -90(3) . .
O2A C1A C2A C11A 63.2(5) . .
O1A C1A C2A C11A -107.4(5) . .
Nd2 C1A C2A C11A 148(2) . .
O1SA C1SA C2SA C3SA -28.3(6) . .
C1SA C2SA C3SA C4SA 38.5(6) . .
C1SA O1SA C4SA C3SA 18.0(5) . .
Nd2 O1SA C4SA C3SA -118.4(4) . .
C2SA C3SA C4SA O1SA -36.3(6) . .
C31A C2A C11A C12A 22.1(7) . .
C1A C2A C11A C12A -96.0(6) . .
C21A C2A C11A C12A 144.4(5) . .
C31A C2A C11A C16A -167.1(4) . .
C1A C2A C11A C16A 74.8(6) . .
C21A C2A C11A C16A -44.8(7) . .
C16A C11A C12A C13A 1.5(8) . .
C2A C11A C12A C13A 172.5(5) . .
C11A C12A C13A C14A 0.3(10) . .
C12A C13A C14A C15A -1.9(11) . .
C13A C14A C15A C16A 1.5(11) . .
C14A C15A C16A C11A 0.5(10) . .
C12A C11A C16A C15A -2.0(8) . .
C2A C11A C16A C15A -173.0(5) . .
C31A C2A C21A C22' -76.7(10) . .
C1A C2A C21A C22' 44.7(10) . .
C11A C2A C21A C22' 158.2(9) . .
C31A C2A C21A C26A 101.8(8) . .
C1A C2A C21A C26A -136.8(8) . .
C11A C2A C21A C26A -23.3(10) . .
C31A C2A C21A C26' 96.7(6) . .
C1A C2A C21A C26' -141.9(6) . .
C11A C2A C21A C26' -28.4(7) . .
C31A C2A C21A C22A -72.8(6) . .
C1A C2A C21A C22A 48.7(7) . .
C11A C2A C21A C22A 162.2(6) . .
C22' C21A C22A C23A -16(3) . .
C26A C21A C22A C23A 2.1(12) . .
C26' C21A C22A C23A 10.0(13) . .
C2A C21A C22A C23A 177.5(8) . .
C21A C22A C23A C24A -0.4(15) . .
C22A C23A C24A C25A -1.3(16) . .
C23A C24A C25A C26A 1.3(14) . .
C22' C21A C26A C25A 2.0(14) . .
C26' C21A C26A C25A -160(4) . .
C2A C21A C26A C25A -176.8(8) . .
C22A C21A C26A C25A -2.2(14) . .
C24A C25A C26A C21A 0.6(16) . .
C26A C21A C22' C23' -2.2(16) . .
C26' C21A C22' C23' 3.4(17) . .
C2A C21A C22' C23' 176.6(9) . .
C22A C21A C22' C23' 161(5) . .
C21A C22' C23' C24' -0.8(19) . .
C22' C23' C24' C25' -2.4(16) . .
C23' C24' C25' C26' 2.7(17) . .
C24' C25' C26' C21A 0.0(15) . .
C22' C21A C26' C25' -2.9(13) . .
C26A C21A C26' C25' 17(2) . .
C2A C21A C26' C25' -177.0(8) . .
C22A C21A C26' C25' -9.5(13) . .
C1A C2A C31A C32A -15.9(7) . .
C21A C2A C31A C32A 105.7(6) . .
C11A C2A C31A C32A -127.8(5) . .
C1A C2A C31A C36A 169.2(5) . .
C21A C2A C31A C36A -69.1(6) . .
C11A C2A C31A C36A 57.4(6) . .
C36A C31A C32A C33A -0.9(8) . .
C2A C31A C32A C33A -175.7(5) . .
C31A C32A C33A C34A 1.2(9) . .
C32A C33A C34A C35A -1.2(8) . .
C33A C34A C35A C36A 1.0(8) . .
C34A C35A C36A C31A -0.7(9) . .
C32A C31A C36A C35A 0.6(8) . .
C2A C31A C36A C35A 175.8(5) . .
O1C C1C C2C C11C -144.6(4) . .
O2C C1C C2C C11C 41.3(6) . .
Nd3 C1C C2C C11C -33(3) . .
O1C C1C C2C C21C -28.6(6) . .
O2C C1C C2C C21C 157.3(4) . .
Nd3 C1C C2C C21C 83(3) . .
O1C C1C C2C C31C 93.8(5) . .
O2C C1C C2C C31C -80.2(5) . .
Nd3 C1C C2C C31C -155(2) . .
O1SC C1SC C2SC C3SC -34.1(5) . .
O1C C1C Nd3 O2C 168.8(3) . 2_545
O2C C1C Nd3 O2C -24.5(3) . 2_545
C2C C1C Nd3 O2C 54(3) . 2_545
O1C C1C Nd3 O2C 98.5(3) . 3_655
O2C C1C Nd3 O2C -94.8(3) . 3_655
C2C C1C Nd3 O2C -17(3) . 3_655
O1C C1C Nd3 O2C -166.7(4) . .
C2C C1C Nd3 O2C 78(3) . .
O1C C1C Nd3 O1C -137.3(2) . 2_545
O2C C1C Nd3 O1C 29.4(3) . 2_545
C2C C1C Nd3 O1C 108(3) . 2_545
O1C C1C Nd3 O1C 88.8(2) . 3_655
O2C C1C Nd3 O1C -104.6(3) . 3_655
C2C C1C Nd3 O1C -26(3) . 3_655
O2C C1C Nd3 O1C 166.7(4) . .
C2C C1C Nd3 O1C -115(3) . .
O1C C1C Nd3 O1SC -67.5(3) . 3_655
O2C C1C Nd3 O1SC 99.2(3) . 3_655
C2C C1C Nd3 O1SC 177(3) . 3_655
O1C C1C Nd3 O1SC 13.9(3) . 2_545
O2C C1C Nd3 O1SC -179.4(2) . 2_545
C2C C1C Nd3 O1SC -101(3) . 2_545
O1C C1C Nd3 O1SC -74.4(6) . .
O2C C1C Nd3 O1SC 92.2(5) . .
C2C C1C Nd3 O1SC 170(2) . .
O1C C1C Nd3 C1C -163.9(3) . 2_545
O2C C1C Nd3 C1C 2.8(3) . 2_545
C2C C1C Nd3 C1C 81(3) . 2_545
O1C C1C Nd3 C1C 97.2(3) . 3_655
O2C C1C Nd3 C1C -96.13(17) . 3_655
C2C C1C Nd3 C1C -18(3) . 3_655
O2C C1C O1C Nd3 -14.0(5) . .
C2C C1C O1C Nd3 172.3(4) . .
O2C Nd3 O1C C1C -13.6(3) 2_545 .
O2C Nd3 O1C C1C -73.7(3) 3_655 .
O2C Nd3 O1C C1C 7.5(3) . .
O1C Nd3 O1C C1C 49.5(3) 2_545 .
O1C Nd3 O1C C1C -107.0(3) 3_655 .
O1SC Nd3 O1C C1C 107.1(3) 3_655 .
O1SC Nd3 O1C C1C -165.5(3) 2_545 .
O1SC Nd3 O1C C1C 152.8(3) . .
C1C Nd3 O1C C1C 19.1(3) 2_545 .
C1C Nd3 O1C C1C -87.0(3) 3_655 .
O1C C1C O2C Nd3 14.1(5) . .
C2C C1C O2C Nd3 -172.0(3) . .
O2C Nd3 O2C C1C 155.0(3) 2_545 .
O2C Nd3 O2C C1C 76.8(3) 3_655 .
O1C Nd3 O2C C1C -150.2(3) 2_545 .
O1C Nd3 O2C C1C 94.1(3) 3_655 .
O1C Nd3 O2C C1C -7.4(2) . .
O1SC Nd3 O2C C1C -78.4(3) 3_655 .
O1SC Nd3 O2C C1C 0.7(3) 2_545 .
O1SC Nd3 O2C C1C -148.7(3) . .
C1C Nd3 O2C C1C -177.1(3) 2_545 .
C1C Nd3 O2C C1C 88.07(18) 3_655 .
C2SC C1SC O1SC C4SC 17.4(5) . .
C2SC C1SC O1SC Nd3 164.9(3) . .
O2C Nd3 O1SC C4SC 114.4(3) 2_545 .
O2C Nd3 O1SC C4SC -175.8(3) 3_655 .
O2C Nd3 O1SC C4SC 60.7(4) . .
O1C Nd3 O1SC C4SC 62.3(3) 2_545 .
O1C Nd3 O1SC C4SC -169.0(3) 3_655 .
O1C Nd3 O1SC C4SC -54.6(4) . .
O1SC Nd3 O1SC C4SC -10.8(3) 3_655 .
O1SC Nd3 O1SC C4SC -94.2(3) 2_545 .
C1C Nd3 O1SC C4SC 87.7(3) 2_545 .
C1C Nd3 O1SC C4SC -3.8(7) . .
C1C Nd3 O1SC C4SC -175.5(3) 3_655 .
O2C Nd3 O1SC C1SC -28.7(3) 2_545 .
O2C Nd3 O1SC C1SC 41.1(3) 3_655 .
O2C Nd3 O1SC C1SC -82.3(4) . .
O1C Nd3 O1SC C1SC -80.7(3) 2_545 .
O1C Nd3 O1SC C1SC 47.9(3) 3_655 .
O1C Nd3 O1SC C1SC 162.4(3) . .
O1SC Nd3 O1SC C1SC -153.8(4) 3_655 .
O1SC Nd3 O1SC C1SC 122.8(4) 2_545 .
C1C Nd3 O1SC C1SC -55.4(3) 2_545 .
C1C Nd3 O1SC C1SC -146.9(5) . .
C1C Nd3 O1SC C1SC 41.5(3) 3_655 .
C1SC C2SC C3SC C4SC 37.8(5) . .
C1SC O1SC C4SC C3SC 6.8(5) . .
Nd3 O1SC C4SC C3SC -139.8(3) . .
C2SC C3SC C4SC O1SC -28.4(5) . .
C21C C2C C11C C16C -91.5(5) . .
C31C C2C C11C C16C 142.3(4) . .
C1C C2C C11C C16C 28.6(6) . .
C21C C2C C11C C12C 79.2(5) . .
C31C C2C C11C C12C -46.9(6) . .
C1C C2C C11C C12C -160.6(4) . .
C16C C11C C12C C13C -0.9(7) . .
C2C C11C C12C C13C -172.1(4) . .
C11C C12C C13C C14C 0.6(8) . .
C12C C13C C14C C15C 0.2(8) . .
C13C C14C C15C C16C -0.6(7) . .
C14C C15C C16C C11C 0.3(7) . .
C12C C11C C16C C15C 0.4(7) . .
C2C C11C C16C C15C 171.4(4) . .
C11C C2C C21C C22C 79.4(6) . .
C31C C2C C21C C22C -155.6(4) . .
C1C C2C C21C C22C -42.5(6) . .
C11C C2C C21C C26C -90.6(5) . .
C31C C2C C21C C26C 34.3(7) . .
C1C C2C C21C C26C 147.4(4) . .
C26C C21C C22C C23C 0.3(8) . .
C2C C21C C22C C23C -170.0(4) . .
C21C C22C C23C C24C -0.5(8) . .
C22C C23C C24C C25C 0.7(8) . .
C23C C24C C25C C26C -0.7(8) . .
C24C C25C C26C C21C 0.4(7) . .
C22C C21C C26C C25C -0.2(7) . .
C2C C21C C26C C25C 170.0(4) . .
C11C C2C C31C C32C -35.7(6) . .
C21C C2C C31C C32C -155.3(4) . .
C1C C2C C31C C32C 85.7(5) . .
C11C C2C C31C C36C 154.2(4) . .
C21C C2C C31C C36C 34.6(6) . .
C1C C2C C31C C36C -84.4(5) . .
C36C C31C C32C C33C -0.6(7) . .
C2C C31C C32C C33C -171.0(4) . .
C31C C32C C33C C34C 0.6(8) . .
C32C C33C C34C C35C -0.9(8) . .
C33C C34C C35C C36C 1.2(9) . .
C34C C35C C36C C31C -1.2(8) . .
C32C C31C C36C C35C 0.9(7) . .
C2C C31C C36C C35C 171.1(4) . .
