#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/03/2230322.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230322
loop_
_publ_author_name
'Yang, Juan'
'Dai, Jun'
_publ_section_title
;
 Tetrakis(μ-4-tert-butylbenzoato)-κ⁴O:O';κ³O,O':O';κ³O:O,O'-bis[aqua(4-tert-butylbenzoato-κ²O,O')(4-tert-butylbenzoic
 acid-κO)neodymium(III)]
;
_journal_coeditor_code           GK2367
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m666
_journal_page_last               m667
_journal_paper_doi               10.1107/S1600536811015194
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd2 (C11 H13 O2)6 (C11 H14 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C88 H110 Nd2 O18'
_chemical_formula_sum            'C88 H110 Nd2 O18'
_chemical_formula_weight         1744.24
_chemical_name_systematic
;
Tetrakis(μ-4-tert-butylbenzoato)-κ⁴O:O';
κ³O,O':O';κ³O:O,O'-
bis[aqua(4-tert-butylbenzoato-κ²O,O')(4-tert-
butylbenzoic acid-κO)neodymium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.3030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.261(2)
_cell_length_b                   9.3563(6)
_cell_length_c                   27.9406(18)
_cell_measurement_reflns_used    7572
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.72
_cell_measurement_theta_min      2.31
_cell_volume                     8800.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and 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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48730
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.987
_refine_diff_density_min         -1.065
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         17410
_refine_ls_number_restraints     1340
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+26.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                12690
_reflns_number_total             17410
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2367.cif
_cod_data_source_block           I
_cod_original_cell_volume        8800.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230322
_cod_database_fobs_code          2230322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd Nd1 0.219995(10) 0.29547(3) 0.367934(12) 0.02734(10) Uani d . 1 . .
Nd Nd2 0.279016(10) 0.67394(3) 0.394574(12) 0.02793(10) Uani d . 1 . .
O O1 0.20676(13) 0.5449(4) 0.34956(16) 0.0365(10) Uani d . 1 . .
O O2 0.21436(13) 0.7758(4) 0.34609(17) 0.0389(11) Uani d . 1 . .
O O3 0.28392(13) 0.1930(4) 0.41530(17) 0.0388(11) Uani d . 1 . .
O O4 0.29378(13) 0.4234(4) 0.41380(17) 0.0385(11) Uani d . 1 . .
O O5 0.21695(14) 0.4040(5) 0.44441(16) 0.0430(12) Uani d . 1 . .
O O6 0.24304(13) 0.6229(5) 0.45133(16) 0.0398(11) Uani d . 1 . .
O O7 0.25571(14) 0.3457(5) 0.30995(16) 0.0398(11) Uani d . 1 . .
O O8 0.28176(15) 0.5667(5) 0.31933(17) 0.0481(12) Uani d . 1 . .
O O9 0.15420(13) 0.1858(5) 0.36625(17) 0.0434(12) Uani d . 1 . .
O O10 0.20547(13) 0.0869(5) 0.42019(16) 0.0369(10) Uani d . 1 . .
O O11 0.17127(14) 0.3027(5) 0.28033(17) 0.0445(12) Uani d . 1 . .
O O12 0.11414(17) 0.1913(7) 0.2726(2) 0.0635(16) Uani d D 1 . .
H H12 0.123(3) 0.177(11) 0.3027(11) 0.095 Uiso d D 1 . .
O O13 0.29331(12) 0.8822(5) 0.34240(16) 0.0371(10) Uani d . 1 . .
O O14 0.34480(13) 0.7799(5) 0.39364(17) 0.0437(11) Uani d . 1 . .
O O15 0.32861(15) 0.6716(5) 0.48188(17) 0.0475(12) Uani d . 1 . .
O O16 0.38704(17) 0.7661(7) 0.4863(2) 0.0660(16) Uani d D 1 . .
H H16 0.379(3) 0.763(12) 0.4558(8) 0.099 Uiso d D 1 . .
O O17 0.22459(13) 0.0619(4) 0.32520(15) 0.0378(10) Uani d . 1 . .
H H17A 0.2489 0.0417 0.3294 0.057 Uiso d R 1 . .
H H17 0.2171 -0.0233 0.3279 0.057 Uiso d R 1 . .
O O18 0.27352(13) 0.9085(4) 0.43754(16) 0.0378(10) Uani d . 1 . .
H H18A 0.2818 0.9809 0.4253 0.057 Uiso d R 1 . .
H H18B 0.2487 0.9195 0.4322 0.057 Uiso d R 1 . .
C C1 0.19241(19) 0.6669(6) 0.3350(2) 0.0320(14) Uani d . 1 . .
C C2 0.15077(19) 0.6812(7) 0.3044(2) 0.0350(15) Uani d . 1 . .
C C3 0.1377(2) 0.8033(8) 0.2768(3) 0.0497(19) Uani d . 1 . .
H H3A 0.1548 0.8808 0.2802 0.060 Uiso calc R 1 . .
C C4 0.1001(2) 0.8130(9) 0.2445(3) 0.064(2) Uani d . 1 . .
H H4A 0.0923 0.8966 0.2263 0.076 Uiso calc R 1 . .
C C5 0.0734(2) 0.6998(10) 0.2384(4) 0.066(2) Uani d U 1 A .
C C6 0.0862(2) 0.5805(9) 0.2684(4) 0.067(3) Uani d . 1 . .
H H6A 0.0687 0.5047 0.2666 0.080 Uiso calc R 1 . .
C C7 0.1237(2) 0.5720(8) 0.3006(3) 0.0472(18) Uani d . 1 . .
H H7A 0.1312 0.4908 0.3204 0.057 Uiso calc R 1 . .
C C8 0.0321(3) 0.7079(12) 0.1994(4) 0.101(3) Uani d DU 1 . .
C C9 0.0231(8) 0.849(2) 0.1732(10) 0.114(5) Uani d PDU 0.50 A 1
H H9A -0.0051 0.8608 0.1596 0.171 Uiso calc PR 0.50 A 1
H H9B 0.0351 0.8531 0.1465 0.171 Uiso calc PR 0.50 A 1
H H9C 0.0337 0.9250 0.1966 0.171 Uiso calc PR 0.50 A 1
C C10 0.0013(6) 0.699(3) 0.2289(8) 0.107(5) Uani d PDU 0.50 A 1
H H10A -0.0247 0.7195 0.2067 0.161 Uiso calc PR 0.50 A 1
H H10B 0.0079 0.7679 0.2556 0.161 Uiso calc PR 0.50 A 1
H H10C 0.0016 0.6050 0.2426 0.161 Uiso calc PR 0.50 A 1
C C11 0.0267(7) 0.582(2) 0.1635(8) 0.104(5) Uani d PDU 0.50 A 1
H H11A 0.0001 0.5822 0.1410 0.156 Uiso calc PR 0.50 A 1
H H11B 0.0312 0.4940 0.1822 0.156 Uiso calc PR 0.50 A 1
H H11C 0.0453 0.5890 0.1445 0.156 Uiso calc PR 0.50 A 1
C C9B 0.0089(7) 0.826(2) 0.2140(10) 0.110(5) Uani d PDU 0.50 A 2
H H9BA -0.0165 0.8342 0.1892 0.164 Uiso calc PR 0.50 A 2
H H9BB 0.0231 0.9139 0.2164 0.164 Uiso calc PR 0.50 A 2
H H9BC 0.0051 0.8037 0.2459 0.164 Uiso calc PR 0.50 A 2
C C10B 0.0120(7) 0.564(2) 0.1906(10) 0.112(5) Uani d PDU 0.50 A 2
H H10D 0.0086 0.5298 0.2214 0.168 Uiso calc PR 0.50 A 2
H H10E 0.0280 0.4983 0.1789 0.168 Uiso calc PR 0.50 A 2
H H10F -0.0135 0.5735 0.1660 0.168 Uiso calc PR 0.50 A 2
C C11B 0.0364(7) 0.761(3) 0.1490(7) 0.108(5) Uani d PDU 0.50 A 2
H H11D 0.0107 0.7658 0.1246 0.163 Uiso calc PR 0.50 A 2
H H11E 0.0529 0.6956 0.1375 0.163 Uiso calc PR 0.50 A 2
H H11F 0.0484 0.8540 0.1533 0.163 Uiso calc PR 0.50 A 2
C C12 0.30664(18) 0.2991(7) 0.4274(2) 0.0328(14) Uani d . 1 . .
C C13 0.34812(19) 0.2773(7) 0.4587(2) 0.0380(15) Uani d . 1 . .
C C14 0.3759(2) 0.3856(8) 0.4652(4) 0.067(3) Uani d . 1 . .
H H14A 0.3692 0.4717 0.4482 0.080 Uiso calc R 1 . .
C C15 0.4132(3) 0.3653(10) 0.4967(5) 0.107(5) Uani d . 1 . .
H H15A 0.4313 0.4401 0.5011 0.128 Uiso calc R 1 . .
C C16 0.4257(3) 0.2382(13) 0.5227(5) 0.103(3) Uani d DU 1 B .
C C17 0.3978(2) 0.1298(9) 0.5131(3) 0.064(2) Uani d . 1 . .
H H17B 0.4048 0.0414 0.5283 0.077 Uiso calc R 1 . .
C C18 0.3602(2) 0.1483(8) 0.4819(3) 0.0487(19) Uani d . 1 . .
H H18C 0.3424 0.0724 0.4763 0.058 Uiso calc R 1 . .
C C19 0.4673(3) 0.2190(13) 0.5612(5) 0.112(3) Uani d DU 1 . .
C C20 0.4962(7) 0.237(3) 0.5308(10) 0.121(4) Uani d PDU 0.50 B 1
H H20A 0.4920 0.1622 0.5062 0.181 Uiso calc PR 0.50 B 1
H H20B 0.5229 0.2313 0.5527 0.181 Uiso calc PR 0.50 B 1
H H20C 0.4921 0.3280 0.5144 0.181 Uiso calc PR 0.50 B 1
C C21 0.4707(9) 0.336(3) 0.6005(9) 0.124(5) Uani d PDU 0.50 B 1
H H21A 0.4657 0.4276 0.5842 0.186 Uiso calc PR 0.50 B 1
H H21B 0.4970 0.3354 0.6237 0.186 Uiso calc PR 0.50 B 1
H H21C 0.4517 0.3192 0.6182 0.186 Uiso calc PR 0.50 B 1
C C22 0.4723(7) 0.080(2) 0.5918(9) 0.110(5) Uani d PDU 0.50 B 1
H H22A 0.4661 0.0001 0.5694 0.164 Uiso calc PR 0.50 B 1
H H22B 0.4546 0.0816 0.6121 0.164 Uiso calc PR 0.50 B 1
H H22C 0.4992 0.0728 0.6129 0.164 Uiso calc PR 0.50 B 1
C C20B 0.4822(7) 0.071(2) 0.5552(11) 0.125(5) Uani d PDU 0.50 B 2
H H20D 0.5098 0.0641 0.5739 0.188 Uiso calc PR 0.50 B 2
H H20E 0.4790 0.0530 0.5204 0.188 Uiso calc PR 0.50 B 2
H H20F 0.4673 0.0019 0.5676 0.188 Uiso calc PR 0.50 B 2
C C21B 0.4660(9) 0.265(3) 0.6124(7) 0.123(5) Uani d PDU 0.50 B 2
H H21D 0.4924 0.2651 0.6353 0.184 Uiso calc PR 0.50 B 2
H H21E 0.4497 0.1998 0.6242 0.184 Uiso calc PR 0.50 B 2
H H21F 0.4550 0.3595 0.6104 0.184 Uiso calc PR 0.50 B 2
C C22B 0.4977(7) 0.312(3) 0.5457(10) 0.119(5) Uani d PDU 0.50 B 2
H H22D 0.5241 0.2800 0.5630 0.178 Uiso calc PR 0.50 B 2
H H22E 0.4947 0.4099 0.5542 0.178 Uiso calc PR 0.50 B 2
H H22F 0.4932 0.3039 0.5102 0.178 Uiso calc PR 0.50 B 2
C C23 0.22736(19) 0.5196(7) 0.4677(2) 0.0364(15) Uani d . 1 . .
C C24 0.22088(19) 0.5389(7) 0.5173(2) 0.0342(14) Uani d . 1 . .
C C25 0.2371(2) 0.6567(8) 0.5466(3) 0.0478(18) Uani d . 1 . .
H H25A 0.2516 0.7231 0.5345 0.057 Uiso calc R 1 . .
C C26 0.2320(3) 0.6767(8) 0.5926(3) 0.062(2) Uani d . 1 . .
H H26A 0.2437 0.7550 0.6118 0.074 Uiso calc R 1 . .
C C27 0.2094(3) 0.5809(8) 0.6113(3) 0.056(2) Uani d . 1 . .
C C28 0.1930(2) 0.4656(8) 0.5818(3) 0.052(2) Uani d . 1 . .
H H28A 0.1776 0.4008 0.5931 0.063 Uiso calc R 1 . .
C C29 0.1989(2) 0.4442(8) 0.5357(3) 0.0444(17) Uani d . 1 . .
H H29A 0.1879 0.3644 0.5168 0.053 Uiso calc R 1 . .
C C30 0.2046(4) 0.6064(9) 0.6624(4) 0.084(2) Uani d DU 1 . .
C C31 0.1917(4) 0.7553(11) 0.6684(4) 0.104(3) Uani d DU 1 . .
H H31A 0.1648 0.7684 0.6480 0.155 Uiso calc R 1 . .
H H31B 0.2086 0.8215 0.6582 0.155 Uiso calc R 1 . .
H H31C 0.1935 0.7719 0.7029 0.155 Uiso calc R 1 . .
C C32 0.1828(3) 0.4913(11) 0.6802(4) 0.096(3) Uani d DU 1 . .
H H32A 0.1562 0.4846 0.6581 0.144 Uiso calc R 1 . .
H H32B 0.1821 0.5134 0.7134 0.144 Uiso calc R 1 . .
H H32C 0.1962 0.4018 0.6806 0.144 Uiso calc R 1 . .
C C33 0.2478(4) 0.5994(14) 0.7035(4) 0.121(4) Uani d U 1 . .
H H33A 0.2452 0.6187 0.7362 0.182 Uiso calc R 1 . .
H H33B 0.2649 0.6695 0.6957 0.182 Uiso calc R 1 . .
H H33C 0.2589 0.5059 0.7033 0.182 Uiso calc R 1 . .
C C34 0.27166(18) 0.4509(7) 0.2955(2) 0.0324(14) Uani d . 1 . .
C C35 0.2789(2) 0.4393(7) 0.2451(2) 0.0360(15) Uani d . 1 . .
C C36 0.3002(2) 0.5411(7) 0.2290(3) 0.0425(17) Uani d . 1 . .
H H36A 0.3104 0.6193 0.2492 0.051 Uiso calc R 1 . .
C C37 0.3064(3) 0.5278(8) 0.1827(3) 0.057(2) Uani d . 1 . .
H H37A 0.3208 0.5980 0.1722 0.068 Uiso calc R 1 . .
C C38 0.2919(3) 0.4138(8) 0.1517(3) 0.060(2) Uani d . 1 . .
C C39 0.2692(3) 0.3130(9) 0.1682(3) 0.073(3) Uani d . 1 . .
H H39A 0.2583 0.2359 0.1478 0.088 Uiso calc R 1 . .
C C40 0.2631(3) 0.3263(8) 0.2138(3) 0.055(2) Uani d . 1 . .
H H40A 0.2479 0.2582 0.2240 0.066 Uiso calc R 1 . .
C C41 0.2968(4) 0.3975(10) 0.0995(4) 0.098(3) Uani d DU 1 . .
C C42 0.2539(4) 0.4092(16) 0.0600(5) 0.138(4) Uani d DU 1 . .
H H42A 0.2558 0.3937 0.0268 0.206 Uiso calc R 1 . .
H H42B 0.2432 0.5027 0.0619 0.206 Uiso calc R 1 . .
H H42C 0.2367 0.3384 0.0674 0.206 Uiso calc R 1 . .
C C43 0.3168(4) 0.5183(12) 0.0838(4) 0.116(3) Uani d DU 1 . .
H H43A 0.3438 0.5235 0.1048 0.174 Uiso calc R 1 . .
H H43B 0.3032 0.6054 0.0867 0.174 Uiso calc R 1 . .
H H43C 0.3164 0.5051 0.0496 0.174 Uiso calc R 1 . .
C C44 0.3090(4) 0.2504(12) 0.0905(4) 0.116(3) Uani d DU 1 . .
H H44A 0.3353 0.2319 0.1122 0.174 Uiso calc R 1 . .
H H44B 0.3089 0.2416 0.0562 0.174 Uiso calc R 1 . .
H H44C 0.2908 0.1827 0.0971 0.174 Uiso calc R 1 . .
C C45 0.16890(18) 0.0877(7) 0.3971(2) 0.0320(14) Uani d . 1 . .
C C46 0.14351(19) -0.0307(7) 0.4057(2) 0.0358(15) Uani d . 1 . .
C C47 0.1039(2) -0.0367(9) 0.3802(3) 0.055(2) Uani d . 1 . .
H H47A 0.0923 0.0361 0.3580 0.067 Uiso calc R 1 . .
C C48 0.0806(2) -0.1505(9) 0.3872(3) 0.063(2) Uani d . 1 . .
H H48A 0.0536 -0.1516 0.3696 0.076 Uiso calc R 1 . .
C C49 0.0961(2) -0.2604(8) 0.4190(4) 0.062(2) Uani d . 1 . .
C C50 0.1356(3) -0.2533(9) 0.4435(4) 0.073(3) Uani d . 1 . .
H H50A 0.1471 -0.3270 0.4653 0.088 Uiso calc R 1 . .
C C51 0.1592(2) -0.1429(8) 0.4377(3) 0.057(2) Uani d . 1 . .
H H51A 0.1861 -0.1433 0.4553 0.069 Uiso calc R 1 . .
C C52 0.0716(3) -0.3871(10) 0.4287(4) 0.086(3) Uani d DU 1 . .
C C53 0.0281(3) -0.3664(13) 0.4013(5) 0.123(4) Uani d DU 1 . .
H H53A 0.0245 -0.3606 0.3659 0.184 Uiso calc R 1 . .
H H53B 0.0189 -0.2796 0.4124 0.184 Uiso calc R 1 . .
H H53C 0.0132 -0.4458 0.4080 0.184 Uiso calc R 1 . .
C C54 0.0860(3) -0.5240(10) 0.4109(4) 0.090(3) Uani d DU 1 . .
H H54A 0.0841 -0.5153 0.3760 0.135 Uiso calc R 1 . .
H H54B 0.0699 -0.6025 0.4155 0.135 Uiso calc R 1 . .
H H54C 0.1132 -0.5408 0.4300 0.135 Uiso calc R 1 . .
C C55 0.0762(4) -0.4029(13) 0.4842(4) 0.115(4) Uani d DU 1 . .
H H55A 0.0581 -0.4743 0.4889 0.173 Uiso calc R 1 . .
H H55B 0.0705 -0.3132 0.4973 0.173 Uiso calc R 1 . .
H H55C 0.1029 -0.4310 0.5016 0.173 Uiso calc R 1 . .
C C56 0.1389(2) 0.2629(7) 0.2543(3) 0.0427(16) Uani d . 1 . .
C C57 0.1242(2) 0.2930(7) 0.2004(3) 0.0428(17) Uani d . 1 . .
C C58 0.1474(3) 0.3752(9) 0.1789(3) 0.061(2) Uani d . 1 . .
H H58A 0.1715 0.4113 0.1987 0.074 Uiso calc R 1 . .
C C59 0.1348(3) 0.4038(10) 0.1284(3) 0.071(3) Uani d . 1 . .
H H59A 0.1507 0.4599 0.1147 0.086 Uiso calc R 1 . .
C C60 0.0997(3) 0.3523(9) 0.0975(3) 0.061(2) Uani d . 1 . .
C C61 0.0774(3) 0.2691(11) 0.1193(3) 0.069(3) Uani d . 1 . .
H H61A 0.0534 0.2318 0.0994 0.082 Uiso calc R 1 . .
C C62 0.0895(2) 0.2394(10) 0.1699(3) 0.061(2) Uani d . 1 . .
H H62A 0.0737 0.1819 0.1834 0.073 Uiso calc R 1 . .
C C63 0.0867(4) 0.3878(12) 0.0421(4) 0.107(3) Uani d DU 1 . .
C C64 0.0784(4) 0.5455(13) 0.0341(5) 0.133(3) Uani d DU 1 . .
H H64A 0.0688 0.5651 -0.0012 0.200 Uiso calc R 1 . .
H H64B 0.1025 0.5983 0.0486 0.200 Uiso calc R 1 . .
H H64C 0.0588 0.5735 0.0498 0.200 Uiso calc R 1 . .
C C65 0.1164(4) 0.3366(15) 0.0172(4) 0.123(3) Uani d DU 1 . .
H H65A 0.1061 0.3511 -0.0184 0.184 Uiso calc R 1 . .
H H65B 0.1215 0.2367 0.0240 0.184 Uiso calc R 1 . .
H H65C 0.1407 0.3893 0.0299 0.184 Uiso calc R 1 . .
C C66 0.0478(4) 0.3144(15) 0.0139(4) 0.129(3) Uani d DU 1 . .
H H66A 0.0410 0.3386 -0.0211 0.194 Uiso calc R 1 . .
H H66B 0.0271 0.3458 0.0272 0.194 Uiso calc R 1 . .
H H66C 0.0509 0.2128 0.0177 0.194 Uiso calc R 1 . .
C C67 0.3293(2) 0.8817(7) 0.3634(2) 0.0321(14) Uani d . 1 . .
C C68 0.35482(19) 1.0016(7) 0.3572(2) 0.0356(15) Uani d . 1 . .
C C69 0.3384(2) 1.1149(8) 0.3259(3) 0.057(2) Uani d . 1 . .
H H69A 0.3115 1.1135 0.3082 0.068 Uiso calc R 1 . .
C C70 0.3613(2) 1.2295(9) 0.3206(4) 0.077(3) Uani d . 1 . .
H H70A 0.3494 1.3048 0.2998 0.092 Uiso calc R 1 . .
C C71 0.4012(3) 1.2360(9) 0.3451(4) 0.071(3) Uani d . 1 . .
C C72 0.4180(2) 1.1219(10) 0.3759(3) 0.066(2) Uani d . 1 . .
H H72A 0.4451 1.1222 0.3928 0.079 Uiso calc R 1 . .
C C73 0.3947(2) 1.0077(9) 0.3817(3) 0.053(2) Uani d . 1 . .
H H73A 0.4065 0.9330 0.4028 0.064 Uiso calc R 1 . .
C C74 0.4259(3) 1.3644(11) 0.3373(5) 0.109(3) Uani d DU 1 . .
C C75 0.4083(3) 1.5008(11) 0.3521(5) 0.108(3) Uani d DU 1 . .
H H75A 0.4102 1.4968 0.3871 0.161 Uiso calc R 1 . .
H H75B 0.3810 1.5091 0.3326 0.161 Uiso calc R 1 . .
H H75C 0.4229 1.5821 0.3461 0.161 Uiso calc R 1 . .
C C76 0.4225(4) 1.3779(15) 0.2818(5) 0.137(4) Uani d DU 1 . .
H H76A 0.4336 1.2946 0.2711 0.205 Uiso calc R 1 . .
H H76B 0.4366 1.4613 0.2766 0.205 Uiso calc R 1 . .
H H76C 0.3950 1.3862 0.2628 0.205 Uiso calc R 1 . .
C C77 0.4692(3) 1.3478(14) 0.3632(6) 0.138(4) Uani d DU 1 . .
H H77A 0.4738 1.3490 0.3989 0.207 Uiso calc R 1 . .
H H77B 0.4835 1.4252 0.3539 0.207 Uiso calc R 1 . .
H H77C 0.4783 1.2587 0.3536 0.207 Uiso calc R 1 . .
C C78 0.3618(2) 0.7065(8) 0.5066(3) 0.0463(17) Uani d . 1 . .
C C79 0.3772(2) 0.6833(8) 0.5610(3) 0.0483(18) Uani d . 1 . .
C C80 0.4140(3) 0.7277(11) 0.5882(3) 0.073(3) Uani d . 1 . .
H H80A 0.4306 0.7716 0.5723 0.087 Uiso calc R 1 . .
C C81 0.4268(3) 0.7077(12) 0.6397(4) 0.084(3) Uani d . 1 . .
H H81A 0.4520 0.7386 0.6580 0.101 Uiso calc R 1 . .
C C82 0.4028(3) 0.6427(11) 0.6642(3) 0.074(3) Uani d . 1 C .
C C83 0.3659(3) 0.5984(11) 0.6360(3) 0.077(3) Uani d . 1 . .
H H83A 0.3492 0.5550 0.6519 0.093 Uiso calc R 1 . .
C C84 0.3530(3) 0.6167(9) 0.5846(3) 0.063(2) Uani d . 1 . .
H H84A 0.3281 0.5840 0.5661 0.075 Uiso calc R 1 . .
C C85 0.4173(3) 0.6198(13) 0.7221(4) 0.098(3) Uani d DU 1 . .
C C86 0.3872(6) 0.687(3) 0.7456(8) 0.100(5) Uani d PDU 0.50 C 1
H H86D 0.3960 0.6723 0.7812 0.150 Uiso calc PR 0.50 C 1
H H86E 0.3617 0.6432 0.7316 0.150 Uiso calc PR 0.50 C 1
H H86F 0.3852 0.7878 0.7386 0.150 Uiso calc PR 0.50 C 1
C C87 0.4206(9) 0.4614(18) 0.7344(9) 0.116(5) Uani d PDU 0.50 C 1
H H87D 0.4335 0.4488 0.7696 0.173 Uiso calc PR 0.50 C 1
H H87E 0.4358 0.4150 0.7156 0.173 Uiso calc PR 0.50 C 1
H H87F 0.3944 0.4203 0.7259 0.173 Uiso calc PR 0.50 C 1
C C88 0.4567(6) 0.694(3) 0.7476(9) 0.111(5) Uani d PDU 0.50 C 1
H H88D 0.4610 0.6967 0.7832 0.166 Uiso calc PR 0.50 C 1
H H88E 0.4559 0.7904 0.7352 0.166 Uiso calc PR 0.50 C 1
H H88F 0.4780 0.6432 0.7405 0.166 Uiso calc PR 0.50 C 1
C C86B 0.3850(6) 0.559(3) 0.7410(9) 0.115(5) Uani d PDU 0.50 C 2
H H86A 0.3950 0.5440 0.7766 0.173 Uiso calc PR 0.50 C 2
H H86B 0.3763 0.4688 0.7248 0.173 Uiso calc PR 0.50 C 2
H H86C 0.3630 0.6237 0.7338 0.173 Uiso calc PR 0.50 C 2
C C87B 0.4528(6) 0.516(3) 0.7333(8) 0.105(5) Uani d PDU 0.50 C 2
H H87A 0.4627 0.4995 0.7688 0.158 Uiso calc PR 0.50 C 2
H H87B 0.4735 0.5561 0.7217 0.158 Uiso calc PR 0.50 C 2
H H87C 0.4443 0.4266 0.7165 0.158 Uiso calc PR 0.50 C 2
C C88B 0.4319(8) 0.761(2) 0.7470(9) 0.119(5) Uani d PDU 0.50 C 2
H H88A 0.4381 0.7510 0.7827 0.179 Uiso calc PR 0.50 C 2
H H88B 0.4116 0.8323 0.7355 0.179 Uiso calc PR 0.50 C 2
H H88C 0.4553 0.7901 0.7387 0.179 Uiso calc PR 0.50 C 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Nd1 O5 . . 134.22(15) ?
O7 Nd1 O1 . . 76.77(15) ?
O5 Nd1 O1 . . 73.85(15) ?
O7 Nd1 O3 . . 81.74(16) ?
O5 Nd1 O3 . . 87.83(16) ?
O1 Nd1 O3 . . 125.82(14) ?
O7 Nd1 O17 . . 74.12(14) ?
O5 Nd1 O17 . . 144.75(14) ?
O1 Nd1 O17 . . 140.94(14) ?
O3 Nd1 O17 . . 74.77(14) ?
O7 Nd1 O9 . . 137.58(15) ?
O5 Nd1 O9 . . 84.51(15) ?
O1 Nd1 O9 . . 105.76(15) ?
O3 Nd1 O9 . . 123.01(14) ?
O17 Nd1 O9 . . 80.02(15) ?
O7 Nd1 O11 . . 71.42(16) ?
O5 Nd1 O11 . . 130.64(16) ?
O1 Nd1 O11 . . 74.68(15) ?
O3 Nd1 O11 . . 141.53(16) ?
O17 Nd1 O11 . . 71.73(15) ?
O9 Nd1 O11 . . 68.79(15) ?
O7 Nd1 O10 . . 140.41(14) ?
O5 Nd1 O10 . . 75.34(14) ?
O1 Nd1 O10 . . 142.82(14) ?
O3 Nd1 O10 . . 72.72(14) ?
O17 Nd1 O10 . . 70.32(14) ?
O9 Nd1 O10 . . 50.70(14) ?
O11 Nd1 O10 . . 112.00(14) ?
O7 Nd1 O4 . . 67.62(14) ?
O5 Nd1 O4 . . 72.13(14) ?
O1 Nd1 O4 . . 77.18(13) ?
O3 Nd1 O4 . . 48.65(13) ?
O17 Nd1 O4 . . 113.92(13) ?
O9 Nd1 O4 . . 154.80(14) ?
O11 Nd1 O4 . . 134.36(14) ?
O10 Nd1 O4 . . 112.21(13) ?
O7 Nd1 C45 . . 144.73(16) ?
O5 Nd1 C45 . . 80.71(16) ?
O1 Nd1 C45 . . 127.41(16) ?
O3 Nd1 C45 . . 97.68(16) ?
O17 Nd1 C45 . . 71.79(16) ?
O9 Nd1 C45 . . 25.39(15) ?
O11 Nd1 C45 . . 89.42(16) ?
O10 Nd1 C45 . . 25.44(15) ?
O4 Nd1 C45 . . 136.13(15) ?
O7 Nd1 C12 . . 73.62(16) ?
O5 Nd1 C12 . . 79.06(17) ?
O1 Nd1 C12 . . 101.98(16) ?
O3 Nd1 C12 . . 23.85(15) ?
O17 Nd1 C12 . . 94.23(16) ?
O9 Nd1 C12 . . 142.21(15) ?
O11 Nd1 C12 . . 144.70(16) ?
O10 Nd1 C12 . . 92.04(15) ?
O4 Nd1 C12 . . 24.80(14) ?
C45 Nd1 C12 . . 117.45(17) ?
O6 Nd2 O8 . . 133.42(16) ?
O6 Nd2 O4 . . 77.19(15) ?
O8 Nd2 O4 . . 73.94(16) ?
O6 Nd2 O2 . . 81.57(15) ?
O8 Nd2 O2 . . 87.20(17) ?
O4 Nd2 O2 . . 126.61(14) ?
O6 Nd2 O14 . . 139.94(15) ?
O8 Nd2 O14 . . 82.91(16) ?
O4 Nd2 O14 . . 104.11(15) ?
O2 Nd2 O14 . . 122.85(14) ?
O6 Nd2 O18 . . 74.00(15) ?
O8 Nd2 O18 . . 145.04(15) ?
O4 Nd2 O18 . . 140.59(14) ?
O2 Nd2 O18 . . 74.79(14) ?
O14 Nd2 O18 . . 82.26(15) ?
O6 Nd2 O15 . . 72.96(16) ?
O8 Nd2 O15 . . 130.75(17) ?
O4 Nd2 O15 . . 74.84(15) ?
O2 Nd2 O15 . . 142.01(16) ?
O14 Nd2 O15 . . 69.04(15) ?
O18 Nd2 O15 . . 71.40(15) ?
O6 Nd2 O13 . . 140.42(15) ?
O8 Nd2 O13 . . 75.52(15) ?
O4 Nd2 O13 . . 142.39(14) ?
O2 Nd2 O13 . . 72.62(14) ?
O14 Nd2 O13 . . 50.38(14) ?
O18 Nd2 O13 . . 70.62(14) ?
O15 Nd2 O13 . . 110.81(15) ?
O6 Nd2 O1 . . 67.00(14) ?
O8 Nd2 O1 . . 71.62(15) ?
O4 Nd2 O1 . . 77.67(14) ?
O2 Nd2 O1 . . 48.94(13) ?
O14 Nd2 O1 . . 153.03(14) ?
O18 Nd2 O1 . . 113.82(13) ?
O15 Nd2 O1 . . 135.32(14) ?
O13 Nd2 O1 . . 112.52(13) ?
O6 Nd2 C67 . . 145.94(16) ?
O8 Nd2 C67 . . 80.13(16) ?
O4 Nd2 C67 . . 126.68(16) ?
O2 Nd2 C67 . . 97.01(16) ?
O14 Nd2 C67 . . 25.84(16) ?
O18 Nd2 C67 . . 72.84(15) ?
O15 Nd2 C67 . . 89.22(17) ?
O13 Nd2 C67 . . 24.71(15) ?
O1 Nd2 C67 . . 135.40(15) ?
O6 Nd2 C1 . . 72.95(16) ?
O8 Nd2 C1 . . 78.58(17) ?
O4 Nd2 C1 . . 102.51(16) ?
O2 Nd2 C1 . . 24.10(15) ?
O14 Nd2 C1 . . 141.71(15) ?
O18 Nd2 C1 . . 94.16(15) ?
O15 Nd2 C1 . . 145.50(16) ?
O13 Nd2 C1 . . 92.35(14) ?
O1 Nd2 C1 . . 24.83(14) ?
C67 Nd2 C1 . . 116.98(17) ?
C1 O1 Nd1 . . 167.8(4) ?
C1 O1 Nd2 . . 88.8(4) ?
Nd1 O1 Nd2 . . 103.47(14) ?
C1 O2 Nd2 . . 102.8(4) ?
C12 O3 Nd1 . . 104.3(4) ?
C12 O4 Nd2 . . 171.4(4) ?
C12 O4 Nd1 . . 86.9(4) ?
Nd2 O4 Nd1 . . 101.68(15) ?
C23 O5 Nd1 . . 137.8(4) ?
C23 O6 Nd2 . . 141.2(4) ?
C34 O7 Nd1 . . 138.8(4) ?
C34 O8 Nd2 . . 138.9(4) ?
C45 O9 Nd1 . . 95.4(4) ?
C45 O10 Nd1 . . 92.9(4) ?
C56 O11 Nd1 . . 144.6(5) ?
C56 O12 H12 . . 113(7) ?
C67 O13 Nd2 . . 94.3(4) ?
C67 O14 Nd2 . . 94.9(4) ?
C78 O15 Nd2 . . 144.6(5) ?
C78 O16 H16 . . 111(8) ?
Nd1 O17 H17A . . 109.4 ?
Nd1 O17 H17 . . 135.0 ?
H17A O17 H17 . . 96.0 ?
Nd2 O18 H18A . . 114.5 ?
Nd2 O18 H18B . . 103.9 ?
H18A O18 H18B . . 107.1 ?
O2 C1 O1 . . 119.5(6) ?
O2 C1 C2 . . 120.2(5) ?
O1 C1 C2 . . 120.3(6) ?
O2 C1 Nd2 . . 53.1(3) ?
O1 C1 Nd2 . . 66.4(3) ?
C2 C1 Nd2 . . 173.2(4) ?
C3 C2 C7 . . 117.4(6) ?
C3 C2 C1 . . 120.8(6) ?
C7 C2 C1 . . 121.7(6) ?
C4 C3 C2 . . 121.5(7) ?
C4 C3 H3A . . 119.2 ?
C2 C3 H3A . . 119.2 ?
C3 C4 C5 . . 121.1(8) ?
C3 C4 H4A . . 119.4 ?
C5 C4 H4A . . 119.4 ?
C6 C5 C4 . . 116.9(8) ?
C6 C5 C8 . . 122.4(8) ?
C4 C5 C8 . . 120.7(8) ?
C7 C6 C5 . . 121.4(8) ?
C7 C6 H6A . . 119.3 ?
C5 C6 H6A . . 119.3 ?
C6 C7 C2 . . 121.4(7) ?
C6 C7 H7A . . 119.3 ?
C2 C7 H7A . . 119.3 ?
C9B C8 C10B . . 115.4(17) ?
C9 C8 C11 . . 113.2(16) ?
C9B C8 C5 . . 108.8(12) ?
C9 C8 C5 . . 114.0(12) ?
C10B C8 C5 . . 111.9(12) ?
C11 C8 C5 . . 109.6(11) ?
C9B C8 C11B . . 102.9(15) ?
C10B C8 C11B . . 107.8(16) ?
C5 C8 C11B . . 109.5(12) ?
C9 C8 C10 . . 103.1(16) ?
C11 C8 C10 . . 109.8(15) ?
C5 C8 C10 . . 106.7(12) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
C8 C10 H10A . . 109.5 ?
C8 C10 H10B . . 109.5 ?
C8 C10 H10C . . 109.5 ?
C8 C11 H11A . . 109.5 ?
C8 C11 H11B . . 109.5 ?
C8 C11 H11C . . 109.5 ?
C8 C9B H9BA . . 109.5 ?
C8 C9B H9BB . . 109.5 ?
H9BA C9B H9BB . . 109.5 ?
C8 C9B H9BC . . 109.5 ?
H9BA C9B H9BC . . 109.5 ?
H9BB C9B H9BC . . 109.5 ?
C8 C10B H10D . . 109.5 ?
C8 C10B H10E . . 109.5 ?
H10D C10B H10E . . 109.5 ?
C8 C10B H10F . . 109.5 ?
H10D C10B H10F . . 109.5 ?
H10E C10B H10F . . 109.5 ?
C8 C11B H11D . . 109.5 ?
C8 C11B H11E . . 109.5 ?
H11D C11B H11E . . 109.5 ?
C8 C11B H11F . . 109.5 ?
H11D C11B H11F . . 109.5 ?
H11E C11B H11F . . 109.5 ?
O3 C12 O4 . . 120.1(6) ?
O3 C12 C13 . . 119.3(6) ?
O4 C12 C13 . . 120.5(6) ?
O3 C12 Nd1 . . 51.8(3) ?
O4 C12 Nd1 . . 68.3(3) ?
C13 C12 Nd1 . . 170.9(4) ?
C18 C13 C14 . . 118.2(7) ?
C18 C13 C12 . . 120.8(6) ?
C14 C13 C12 . . 120.9(6) ?
C15 C14 C13 . . 119.5(8) ?
C15 C14 H14A . . 120.2 ?
C13 C14 H14A . . 120.2 ?
C14 C15 C16 . . 123.5(9) ?
C14 C15 H15A . . 118.3 ?
C16 C15 H15A . . 118.3 ?
C17 C16 C15 . . 115.2(9) ?
C17 C16 C19 . . 121.5(11) ?
C15 C16 C19 . . 123.2(10) ?
C18 C17 C16 . . 122.2(9) ?
C18 C17 H17B . . 118.9 ?
C16 C17 H17B . . 118.9 ?
C17 C18 C13 . . 121.2(7) ?
C17 C18 H18C . . 119.4 ?
C13 C18 H18C . . 119.4 ?
C20B C19 C21B . . 118.5(18) ?
C20 C19 C21 . . 113.5(18) ?
C20 C19 C22 . . 114.8(16) ?
C21 C19 C22 . . 103.6(17) ?
C20B C19 C22B . . 101.1(17) ?
C21B C19 C22B . . 109.0(17) ?
C20B C19 C16 . . 108.6(13) ?
C21B C19 C16 . . 109.6(14) ?
C20 C19 C16 . . 104.8(14) ?
C21 C19 C16 . . 105.7(14) ?
C22 C19 C16 . . 114.3(13) ?
C22B C19 C16 . . 109.5(14) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
C19 C20B H20D . . 109.5 ?
C19 C20B H20E . . 109.5 ?
H20D C20B H20E . . 109.5 ?
C19 C20B H20F . . 109.5 ?
H20D C20B H20F . . 109.5 ?
H20E C20B H20F . . 109.5 ?
C19 C21B H21D . . 109.5 ?
C19 C21B H21E . . 109.5 ?
H21D C21B H21E . . 109.5 ?
C19 C21B H21F . . 109.5 ?
H21D C21B H21F . . 109.5 ?
H21E C21B H21F . . 109.5 ?
C19 C22B H22D . . 109.5 ?
C19 C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
C19 C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
O5 C23 O6 . . 124.2(6) ?
O5 C23 C24 . . 119.0(6) ?
O6 C23 C24 . . 116.8(6) ?
C29 C24 C25 . . 118.2(6) ?
C29 C24 C23 . . 122.1(6) ?
C25 C24 C23 . . 119.7(6) ?
C26 C25 C24 . . 121.1(7) ?
C26 C25 H25A . . 119.4 ?
C24 C25 H25A . . 119.4 ?
C25 C26 C27 . . 121.0(7) ?
C25 C26 H26A . . 119.5 ?
C27 C26 H26A . . 119.5 ?
C28 C27 C26 . . 117.5(7) ?
C28 C27 C30 . . 123.2(7) ?
C26 C27 C30 . . 119.4(7) ?
C27 C28 C29 . . 121.4(7) ?
C27 C28 H28A . . 119.3 ?
C29 C28 H28A . . 119.3 ?
C24 C29 C28 . . 120.9(7) ?
C24 C29 H29A . . 119.5 ?
C28 C29 H29A . . 119.5 ?
C31 C30 C32 . . 115.7(9) ?
C31 C30 C27 . . 112.3(8) ?
C32 C30 C27 . . 114.6(8) ?
C31 C30 C33 . . 102.2(9) ?
C32 C30 C33 . . 101.7(9) ?
C27 C30 C33 . . 108.7(9) ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C30 C32 H32A . . 109.5 ?
C30 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C30 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C30 C33 H33A . . 109.5 ?
C30 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C30 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
O7 C34 O8 . . 125.6(6) ?
O7 C34 C35 . . 117.4(6) ?
O8 C34 C35 . . 117.0(5) ?
C36 C35 C40 . . 118.9(6) ?
C36 C35 C34 . . 121.2(6) ?
C40 C35 C34 . . 119.9(6) ?
C35 C36 C37 . . 120.1(7) ?
C35 C36 H36A . . 120.0 ?
C37 C36 H36A . . 120.0 ?
C38 C37 C36 . . 121.9(7) ?
C38 C37 H37A . . 119.1 ?
C36 C37 H37A . . 119.1 ?
C37 C38 C39 . . 117.1(7) ?
C37 C38 C41 . . 123.7(7) ?
C39 C38 C41 . . 119.1(7) ?
C40 C39 C38 . . 120.9(7) ?
C40 C39 H39A . . 119.6 ?
C38 C39 H39A . . 119.6 ?
C39 C40 C35 . . 121.1(7) ?
C39 C40 H40A . . 119.4 ?
C35 C40 H40A . . 119.4 ?
C43 C41 C44 . . 118.3(10) ?
C43 C41 C38 . . 114.2(8) ?
C44 C41 C38 . . 112.0(8) ?
C43 C41 C42 . . 100.5(10) ?
C44 C41 C42 . . 102.2(10) ?
C38 C41 C42 . . 107.6(9) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C41 C44 H44A . . 109.5 ?
C41 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C41 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
O10 C45 O9 . . 120.4(6) ?
O10 C45 C46 . . 119.1(6) ?
O9 C45 C46 . . 120.5(6) ?
O10 C45 Nd1 . . 61.7(3) ?
O9 C45 Nd1 . . 59.2(3) ?
C46 C45 Nd1 . . 171.6(4) ?
C47 C46 C51 . . 117.1(6) ?
C47 C46 C45 . . 121.1(6) ?
C51 C46 C45 . . 121.7(6) ?
C46 C47 C48 . . 120.8(7) ?
C46 C47 H47A . . 119.6 ?
C48 C47 H47A . . 119.6 ?
C49 C48 C47 . . 121.8(8) ?
C49 C48 H48A . . 119.1 ?
C47 C48 H48A . . 119.1 ?
C50 C49 C48 . . 116.5(7) ?
C50 C49 C52 . . 119.6(8) ?
C48 C49 C52 . . 123.9(8) ?
C49 C50 C51 . . 123.1(8) ?
C49 C50 H50A . . 118.5 ?
C51 C50 H50A . . 118.5 ?
C50 C51 C46 . . 120.7(7) ?
C50 C51 H51A . . 119.7 ?
C46 C51 H51A . . 119.7 ?
C53 C52 C54 . . 109.3(9) ?
C53 C52 C55 . . 108.4(9) ?
C54 C52 C55 . . 108.0(9) ?
C53 C52 C49 . . 110.5(8) ?
C54 C52 C49 . . 109.4(7) ?
C55 C52 C49 . . 111.1(8) ?
C52 C53 H53A . . 109.5 ?
C52 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C52 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C52 C54 H54A . . 109.5 ?
C52 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C52 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C52 C55 H55A . . 109.5 ?
C52 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C52 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
O11 C56 O12 . . 122.3(7) ?
O11 C56 C57 . . 122.5(6) ?
O12 C56 C57 . . 115.1(6) ?
C62 C57 C58 . . 118.0(7) ?
C62 C57 C56 . . 123.3(7) ?
C58 C57 C56 . . 118.6(7) ?
C59 C58 C57 . . 120.2(8) ?
C59 C58 H58A . . 119.9 ?
C57 C58 H58A . . 119.9 ?
C60 C59 C58 . . 122.2(9) ?
C60 C59 H59A . . 118.9 ?
C58 C59 H59A . . 118.9 ?
C59 C60 C61 . . 116.8(8) ?
C59 C60 C63 . . 120.5(9) ?
C61 C60 C63 . . 122.7(9) ?
C60 C61 C62 . . 121.8(8) ?
C60 C61 H61A . . 119.1 ?
C62 C61 H61A . . 119.1 ?
C57 C62 C61 . . 120.9(8) ?
C57 C62 H62A . . 119.5 ?
C61 C62 H62A . . 119.5 ?
C65 C63 C64 . . 112.0(11) ?
C65 C63 C60 . . 111.4(9) ?
C64 C63 C60 . . 110.6(9) ?
C65 C63 C66 . . 105.1(10) ?
C64 C63 C66 . . 105.0(10) ?
C60 C63 C66 . . 112.4(10) ?
C63 C64 H64A . . 109.5 ?
C63 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
C63 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
C63 C65 H65A . . 109.5 ?
C63 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
C63 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
C63 C66 H66A . . 109.5 ?
C63 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C63 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
O13 C67 O14 . . 119.6(6) ?
O13 C67 C68 . . 121.2(6) ?
O14 C67 C68 . . 119.0(6) ?
O13 C67 Nd2 . . 61.0(3) ?
O14 C67 Nd2 . . 59.3(3) ?
C68 C67 Nd2 . . 168.4(4) ?
C73 C68 C69 . . 117.2(7) ?
C73 C68 C67 . . 122.9(6) ?
C69 C68 C67 . . 119.9(6) ?
C70 C69 C68 . . 120.9(7) ?
C70 C69 H69A . . 119.5 ?
C68 C69 H69A . . 119.5 ?
C71 C70 C69 . . 122.0(8) ?
C71 C70 H70A . . 119.0 ?
C69 C70 H70A . . 119.0 ?
C70 C71 C72 . . 117.5(7) ?
C70 C71 C74 . . 120.4(9) ?
C72 C71 C74 . . 122.2(8) ?
C73 C72 C71 . . 120.4(8) ?
C73 C72 H72A . . 119.8 ?
C71 C72 H72A . . 119.8 ?
C68 C73 C72 . . 122.0(8) ?
C68 C73 H73A . . 119.0 ?
C72 C73 H73A . . 119.0 ?
C77 C74 C76 . . 105.3(10) ?
C77 C74 C75 . . 113.2(11) ?
C76 C74 C75 . . 106.9(10) ?
C77 C74 C71 . . 113.1(9) ?
C76 C74 C71 . . 109.3(10) ?
C75 C74 C71 . . 108.8(8) ?
C74 C75 H75A . . 109.5 ?
C74 C75 H75B . . 109.5 ?
H75A C75 H75B . . 109.5 ?
C74 C75 H75C . . 109.5 ?
H75A C75 H75C . . 109.5 ?
H75B C75 H75C . . 109.5 ?
C74 C76 H76A . . 109.5 ?
C74 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
C74 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C74 C77 H77A . . 109.5 ?
C74 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
C74 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
O15 C78 O16 . . 122.2(7) ?
O15 C78 C79 . . 123.1(7) ?
O16 C78 C79 . . 114.7(7) ?
C80 C79 C84 . . 119.7(8) ?
C80 C79 C78 . . 122.1(7) ?
C84 C79 C78 . . 118.2(7) ?
C79 C80 C81 . . 120.1(9) ?
C79 C80 H80A . . 120.0 ?
C81 C80 H80A . . 120.0 ?
C82 C81 C80 . . 121.1(9) ?
C82 C81 H81A . . 119.4 ?
C80 C81 H81A . . 119.4 ?
C83 C82 C81 . . 117.8(8) ?
C83 C82 C85 . . 121.2(10) ?
C81 C82 C85 . . 120.9(10) ?
C82 C83 C84 . . 121.5(9) ?
C82 C83 H83A . . 119.2 ?
C84 C83 H83A . . 119.2 ?
C79 C84 C83 . . 119.8(8) ?
C79 C84 H84A . . 120.1 ?
C83 C84 H84A . . 120.1 ?
C86B C85 C88B . . 111.1(17) ?
C87 C85 C88 . . 110.1(16) ?
C87 C85 C86 . . 108.4(16) ?
C88 C85 C86 . . 105.1(15) ?
C86B C85 C87B . . 109.9(16) ?
C88B C85 C87B . . 108.3(16) ?
C86B C85 C82 . . 111.5(13) ?
C88B C85 C82 . . 108.7(13) ?
C87 C85 C82 . . 110.4(12) ?
C88 C85 C82 . . 113.3(13) ?
C86 C85 C82 . . 109.3(12) ?
C87B C85 C82 . . 107.2(11) ?
C85 C86 H86D . . 109.5 ?
C85 C86 H86E . . 109.5 ?
H86D C86 H86E . . 109.5 ?
C85 C86 H86F . . 109.5 ?
H86D C86 H86F . . 109.5 ?
H86E C86 H86F . . 109.5 ?
C85 C87 H87D . . 109.5 ?
C85 C87 H87E . . 109.5 ?
C85 C87 H87F . . 109.5 ?
C85 C88 H88D . . 109.5 ?
C85 C88 H88E . . 109.5 ?
C85 C88 H88F . . 109.5 ?
C85 C86B H86A . . 109.5 ?
C85 C86B H86B . . 109.5 ?
H86A C86B H86B . . 109.5 ?
C85 C86B H86C . . 109.5 ?
H86A C86B H86C . . 109.5 ?
H86B C86B H86C . . 109.5 ?
C85 C87B H87A . . 109.5 ?
C85 C87B H87B . . 109.5 ?
H87A C87B H87B . . 109.5 ?
C85 C87B H87C . . 109.5 ?
H87A C87B H87C . . 109.5 ?
H87B C87B H87C . . 109.5 ?
C85 C88B H88A . . 109.5 ?
C85 C88B H88B . . 109.5 ?
H88A C88B H88B . . 109.5 ?
C85 C88B H88C . . 109.5 ?
H88A C88B H88C . . 109.5 ?
H88B C88B H88C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 O7 . 2.376(4) y
Nd1 O5 . 2.397(4) y
Nd1 O1 . 2.405(4) y
Nd1 O3 . 2.445(4) y
Nd1 O17 . 2.518(4) y
Nd1 O9 . 2.524(4) y
Nd1 O11 . 2.539(4) y
Nd1 O10 . 2.578(4) y
Nd1 O4 . 2.804(4) y
Nd1 C45 . 2.926(6) ?
Nd1 C12 . 3.013(6) ?
Nd2 O6 . 2.356(4) y
Nd2 O8 . 2.357(4) y
Nd2 O4 . 2.426(4) y
Nd2 O2 . 2.471(4) y
Nd2 O14 . 2.530(4) y
Nd2 O18 . 2.536(4) y
Nd2 O15 . 2.544(5) y
Nd2 O13 . 2.572(4) y
Nd2 O1 . 2.761(4) y
Nd2 C67 . 2.933(6) ?
Nd2 C1 . 3.013(6) ?
O1 C1 . 1.266(7) ?
O2 C1 . 1.262(7) ?
O3 C12 . 1.257(7) ?
O4 C12 . 1.266(7) ?
O5 C23 . 1.259(8) ?
O6 C23 . 1.264(7) ?
O7 C34 . 1.258(7) ?
O8 C34 . 1.267(7) ?
O9 C45 . 1.260(7) ?
O10 C45 . 1.259(7) ?
O11 C56 . 1.217(8) ?
O12 C56 . 1.318(9) ?
O12 H12 . 0.82(2) ?
O13 C67 . 1.229(7) ?
O14 C67 . 1.283(7) ?
O15 C78 . 1.213(8) ?
O16 C78 . 1.312(9) ?
O16 H16 . 0.82(2) ?
O17 H17A . 0.8501 ?
O17 H17 . 0.8500 ?
O18 H18A . 0.8498 ?
O18 H18B . 0.8501 ?
C1 C2 . 1.469(9) ?
C2 C3 . 1.380(9) ?
C2 C7 . 1.381(9) ?
C3 C4 . 1.364(10) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.395(11) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.388(12) ?
C5 C8 . 1.539(12) ?
C6 C7 . 1.363(10) ?
C6 H6A . 0.9300 ?
C7 H7A . 0.9300 ?
C8 C9B . 1.500(13) ?
C8 C9 . 1.501(13) ?
C8 C10B . 1.505(13) ?
C8 C11 . 1.527(13) ?
C8 C11B . 1.544(13) ?
C8 C10 . 1.549(13) ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C9B H9BA . 0.9600 ?
C9B H9BB . 0.9600 ?
C9B H9BC . 0.9600 ?
C10B H10D . 0.9600 ?
C10B H10E . 0.9600 ?
C10B H10F . 0.9600 ?
C11B H11D . 0.9600 ?
C11B H11E . 0.9600 ?
C11B H11F . 0.9600 ?
C12 C13 . 1.478(9) ?
C13 C18 . 1.376(10) ?
C13 C14 . 1.384(10) ?
C14 C15 . 1.359(12) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.396(15) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.384(14) ?
C16 C19 . 1.549(11) ?
C17 C18 . 1.362(10) ?
C17 H17B . 0.9300 ?
C18 H18C . 0.9300 ?
C19 C20B . 1.507(14) ?
C19 C21B . 1.509(14) ?
C19 C20 . 1.517(14) ?
C19 C21 . 1.531(14) ?
C19 C22 . 1.534(13) ?
C19 C22B . 1.539(14) ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C20B H20D . 0.9600 ?
C20B H20E . 0.9600 ?
C20B H20F . 0.9600 ?
C21B H21D . 0.9600 ?
C21B H21E . 0.9600 ?
C21B H21F . 0.9600 ?
C22B H22D . 0.9600 ?
C22B H22E . 0.9600 ?
C22B H22F . 0.9600 ?
C23 C24 . 1.483(8) ?
C24 C29 . 1.372(9) ?
C24 C25 . 1.390(9) ?
C25 C26 . 1.363(10) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.400(11) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.377(10) ?
C27 C30 . 1.504(10) ?
C28 C29 . 1.380(9) ?
C28 H28A . 0.9300 ?
C29 H29A . 0.9300 ?
C30 C31 . 1.490(10) ?
C30 C32 . 1.491(10) ?
C30 C33 . 1.613(16) ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 0.9600 ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
C34 C35 . 1.508(8) ?
C35 C36 . 1.369(9) ?
C35 C40 . 1.379(9) ?
C36 C37 . 1.380(9) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.373(10) ?
C37 H37A . 0.9300 ?
C38 C39 . 1.402(11) ?
C38 C41 . 1.527(11) ?
C39 C40 . 1.360(10) ?
C39 H39A . 0.9300 ?
C40 H40A . 0.9300 ?
C41 C43 . 1.467(10) ?
C41 C44 . 1.486(11) ?
C41 C42 . 1.590(11) ?
C42 H42A . 0.9600 ?
C42 H42B . 0.9600 ?
C42 H42C . 0.9600 ?
C43 H43A . 0.9600 ?
C43 H43B . 0.9600 ?
C43 H43C . 0.9600 ?
C44 H44A . 0.9600 ?
C44 H44B . 0.9600 ?
C44 H44C . 0.9600 ?
C45 C46 . 1.488(8) ?
C46 C47 . 1.368(9) ?
C46 C51 . 1.383(9) ?
C47 C48 . 1.394(10) ?
C47 H47A . 0.9300 ?
C48 C49 . 1.363(12) ?
C48 H48A . 0.9300 ?
C49 C50 . 1.359(11) ?
C49 C52 . 1.540(11) ?
C50 C51 . 1.366(10) ?
C50 H50A . 0.9300 ?
C51 H51A . 0.9300 ?
C52 C53 . 1.511(11) ?
C52 C54 . 1.515(10) ?
C52 C55 . 1.517(11) ?
C53 H53A . 0.9600 ?
C53 H53B . 0.9600 ?
C53 H53C . 0.9600 ?
C54 H54A . 0.9600 ?
C54 H54B . 0.9600 ?
C54 H54C . 0.9600 ?
C55 H55A . 0.9600 ?
C55 H55B . 0.9600 ?
C55 H55C . 0.9600 ?
C56 C57 . 1.466(9) ?
C57 C62 . 1.362(10) ?
C57 C58 . 1.383(10) ?
C58 C59 . 1.373(11) ?
C58 H58A . 0.9300 ?
C59 C60 . 1.370(12) ?
C59 H59A . 0.9300 ?
C60 C61 . 1.371(12) ?
C60 C63 . 1.516(12) ?
C61 C62 . 1.377(11) ?
C61 H61A . 0.9300 ?
C62 H62A . 0.9300 ?
C63 C65 . 1.498(11) ?
C63 C64 . 1.507(11) ?
C63 C66 . 1.526(11) ?
C64 H64A . 0.9600 ?
C64 H64B . 0.9600 ?
C64 H64C . 0.9600 ?
C65 H65A . 0.9600 ?
C65 H65B . 0.9600 ?
C65 H65C . 0.9600 ?
C66 H66A . 0.9600 ?
C66 H66B . 0.9600 ?
C66 H66C . 0.9600 ?
C67 C68 . 1.480(8) ?
C68 C73 . 1.371(9) ?
C68 C69 . 1.387(10) ?
C69 C70 . 1.377(10) ?
C69 H69A . 0.9300 ?
C70 C71 . 1.369(12) ?
C70 H70A . 0.9300 ?
C71 C72 . 1.389(12) ?
C71 C74 . 1.537(12) ?
C72 C73 . 1.386(10) ?
C72 H72A . 0.9300 ?
C73 H73A . 0.9300 ?
C74 C77 . 1.490(11) ?
C74 C76 . 1.524(11) ?
C74 C75 . 1.529(11) ?
C75 H75A . 0.9600 ?
C75 H75B . 0.9600 ?
C75 H75C . 0.9600 ?
C76 H76A . 0.9600 ?
C76 H76B . 0.9600 ?
C76 H76C . 0.9600 ?
C77 H77A . 0.9600 ?
C77 H77B . 0.9600 ?
C77 H77C . 0.9600 ?
C78 C79 . 1.471(10) ?
C79 C80 . 1.360(11) ?
C79 C84 . 1.373(11) ?
C80 C81 . 1.386(12) ?
C80 H80A . 0.9300 ?
C81 C82 . 1.378(14) ?
C81 H81A . 0.9300 ?
C82 C83 . 1.368(13) ?
C82 C85 . 1.558(13) ?
C83 C84 . 1.383(11) ?
C83 H83A . 0.9300 ?
C84 H84A . 0.9300 ?
C85 C86B . 1.508(13) ?
C85 C88B . 1.513(14) ?
C85 C87 . 1.518(14) ?
C85 C88 . 1.528(14) ?
C85 C86 . 1.540(13) ?
C85 C87B . 1.542(13) ?
C86 H86D . 0.9600 ?
C86 H86E . 0.9600 ?
C86 H86F . 0.9600 ?
C87 H87D . 0.9600 ?
C87 H87E . 0.9600 ?
C87 H87F . 0.9600 ?
C88 H88D . 0.9600 ?
C88 H88E . 0.9600 ?
C88 H88F . 0.9600 ?
C86B H86A . 0.9600 ?
C86B H86B . 0.9600 ?
C86B H86C . 0.9600 ?
C87B H87A . 0.9600 ?
C87B H87B . 0.9600 ?
C87B H87C . 0.9600 ?
C88B H88A . 0.9600 ?
C88B H88B . 0.9600 ?
C88B H88C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O17 H17A O13 1_545 0.85 2.12 2.870(6) 148 y
O17 H17 O2 1_545 0.85 1.96 2.786(6) 165 y
O18 H18A O3 1_565 0.85 2.01 2.782(6) 151 y
O18 H18B O10 1_565 0.85 2.14 2.843(6) 140 y
