#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/45/2234598.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_2234598
loop_
_publ_author_name
'Bertke, Jeffrey A.'
'Oliver, Allen G.'
'Henderson, Kenneth W.'
_publ_section_title
;
 catena-Poly[[penta-μ-benzoato-μ-chlorido-dioxanedineodymium(III)]
 dioxane 2.5-solvate]
;
_journal_coeditor_code           FJ2541
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m690
_journal_paper_doi               10.1107/S1600536812017746
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Nd2 (C7 H5 O2)5 Cl (C4 H8 O2)], 2.5C4 H8 O2'
_chemical_formula_moiety         'C39 H33 Cl Nd2 O12, 2.5C4 H8 O2'
_chemical_formula_sum            'C49 H53 Cl Nd2 O17'
_chemical_formula_weight         1237.84
_chemical_name_systematic
;
catena-Poly[[penta-μ-benzoato-μ-chlorido-dioxanedineodymium(III)]
dioxane 2.5-solvate]
;
_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                102.785(3)
_cell_angle_beta                 96.943(3)
_cell_angle_gamma                104.316(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7631(5)
_cell_length_b                   13.6077(6)
_cell_length_c                   14.2614(7)
_cell_measurement_reflns_used    2312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.99
_cell_measurement_theta_min      2.40
_cell_volume                     2299.68(19)
_computing_cell_refinement       'SAINT (Bruker, 2008'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0874
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27066
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.368
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.942
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0517
_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)+(0.0572P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                4870
_reflns_number_total             8104
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2541.cif
_cod_data_source_block           I
_cod_original_cell_volume        2299.68(18)
_cod_database_code               2234598
_cod_database_fobs_code          2234598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd Nd1 0.42843(3) 0.05580(3) 0.39858(3) 0.02441(14) Uani d . 1 1 . .
Nd Nd2 0.46041(4) 0.35430(3) 0.41815(4) 0.03265(16) Uani d . 1 1 . .
Cl Cl1 0.27807(15) 0.17311(16) 0.36816(16) 0.0329(5) Uani d . 1 1 . .
O O1 0.5172(4) 0.2130(4) 0.3257(4) 0.0310(14) Uani d . 1 1 . .
O O2 0.4585(4) 0.0526(4) 0.2303(4) 0.0341(14) Uani d . 1 1 . .
O O3 0.6189(4) 0.0707(5) 0.3970(5) 0.0456(17) Uani d . 1 1 A .
O O4 0.7013(4) 0.0001(4) 0.5011(4) 0.0316(14) Uani d . 1 1 . .
O O5 0.4679(4) -0.1024(4) 0.4236(4) 0.0300(13) Uani d . 1 1 . .
O O6 0.5077(4) -0.2327(4) 0.4716(4) 0.0291(13) Uani d . 1 1 . .
O O7 0.5231(7) 0.4308(5) 0.2902(5) 0.063(2) Uani d . 1 1 . .
O O8 0.5524(4) 0.5571(4) 0.4251(4) 0.0368(15) Uani d . 1 1 . .
O O9 0.3103(4) 0.4307(4) 0.3939(4) 0.0358(15) Uani d . 1 1 B .
O O10 0.3508(4) 0.5843(4) 0.5070(4) 0.0377(15) Uani d . 1 1 . .
O O11 0.2669(4) -0.0860(4) 0.2839(4) 0.0374(15) Uani d . 1 1 . .
O O12 0.0494(6) -0.1857(6) 0.1846(5) 0.074(2) Uani d . 1 1 . .
C C1 0.5171(7) 0.1464(7) 0.2475(6) 0.032(2) Uani d . 1 1 . .
C C2 0.5931(7) 0.1778(7) 0.1806(6) 0.034(2) Uani d . 1 1 . .
C C3 0.6589(7) 0.2799(7) 0.1979(7) 0.041(2) Uani d . 1 1 . .
H H3 0.6534 0.3332 0.2512 0.049 Uiso calc R 1 1 . .
C C4 0.7321(7) 0.3036(8) 0.1375(7) 0.044(2) Uani d . 1 1 . .
H H4 0.7758 0.3739 0.1480 0.052 Uiso calc R 1 1 . .
C C5 0.7424(9) 0.2266(9) 0.0625(8) 0.061(3) Uani d . 1 1 . .
H H5 0.7949 0.2431 0.0224 0.074 Uiso calc R 1 1 . .
C C6 0.6765(11) 0.1250(10) 0.0450(9) 0.087(4) Uani d . 1 1 . .
H H6 0.6828 0.0715 -0.0077 0.104 Uiso calc R 1 1 . .
C C7 0.6023(9) 0.1019(8) 0.1038(7) 0.062(3) Uani d . 1 1 . .
H H7 0.5563 0.0321 0.0913 0.074 Uiso calc R 1 1 . .
C C8 0.7002(7) 0.0470(7) 0.4349(7) 0.036(2) Uani d . 1 1 . .
C C15 0.4761(6) -0.1963(6) 0.4033(6) 0.0265(19) Uani d . 1 1 . .
C C16 0.4459(6) -0.2587(7) 0.2995(6) 0.029(2) Uani d . 1 1 . .
C C17 0.4655(7) -0.2070(7) 0.2282(6) 0.036(2) Uani d . 1 1 . .
H H17 0.4979 -0.1331 0.2458 0.043 Uiso calc R 1 1 . .
C C18 0.4375(8) -0.2634(8) 0.1285(7) 0.049(3) Uani d . 1 1 . .
H H18 0.4518 -0.2286 0.0786 0.059 Uiso calc R 1 1 . .
C C19 0.3889(10) -0.3704(8) 0.1055(8) 0.066(3) Uani d . 1 1 . .
H H19 0.3696 -0.4097 0.0389 0.079 Uiso calc R 1 1 . .
C C20 0.3682(9) -0.4208(8) 0.1774(7) 0.063(3) Uani d . 1 1 . .
H H20 0.3328 -0.4941 0.1598 0.075 Uiso calc R 1 1 . .
C C21 0.3980(6) -0.3665(6) 0.2748(6) 0.033(2) Uani d . 1 1 . .
H H21 0.3859 -0.4023 0.3243 0.039 Uiso calc R 1 1 . .
C C22 0.5731(9) 0.5236(9) 0.3398(8) 0.052(3) Uani d . 1 1 . .
C C23 0.6533(9) 0.5968(8) 0.3005(8) 0.050(3) Uani d . 1 1 . .
C C24 0.7152(8) 0.6935(8) 0.3578(8) 0.053(3) Uani d . 1 1 . .
H H24 0.7077 0.7161 0.4240 0.063 Uiso calc R 1 1 . .
C C25 0.7892(9) 0.7580(11) 0.3175(11) 0.080(4) Uani d . 1 1 . .
H H25 0.8355 0.8241 0.3564 0.096 Uiso calc R 1 1 . .
C C26 0.7940(11) 0.7236(13) 0.2186(12) 0.091(5) Uani d . 1 1 . .
H H26 0.8449 0.7665 0.1905 0.110 Uiso calc R 1 1 . .
C C27 0.7268(14) 0.6292(14) 0.1617(11) 0.099(5) Uani d . 1 1 . .
H H27 0.7296 0.6084 0.0941 0.119 Uiso calc R 1 1 . .
C C28 0.6564(11) 0.5655(10) 0.2008(9) 0.076(4) Uani d . 1 1 . .
H H28 0.6096 0.5000 0.1612 0.092 Uiso calc R 1 1 . .
C C29 0.2858(7) 0.5090(7) 0.4387(7) 0.034(2) Uani d . 1 1 . .
C C36 0.2039(7) -0.1803(7) 0.3002(8) 0.056(3) Uani d . 1 1 . .
H H36A 0.2273 -0.1824 0.3683 0.067 Uiso calc R 1 1 . .
H H36B 0.2163 -0.2415 0.2555 0.067 Uiso calc R 1 1 . .
C C37 0.0851(8) -0.1856(8) 0.2826(8) 0.060(3) Uani d . 1 1 . .
H H37A 0.0415 -0.2503 0.2961 0.072 Uiso calc R 1 1 . .
H H37B 0.0729 -0.1245 0.3277 0.072 Uiso calc R 1 1 . .
C C38 0.2271(8) -0.0800(8) 0.1877(7) 0.060(3) Uani d . 1 1 . .
H H38A 0.2405 -0.1372 0.1386 0.072 Uiso calc R 1 1 . .
H H38B 0.2679 -0.0122 0.1778 0.072 Uiso calc R 1 1 . .
C C39 0.1106(9) -0.0887(10) 0.1734(9) 0.078(4) Uani d . 1 1 . .
H H39A 0.0973 -0.0306 0.2216 0.093 Uiso calc R 1 1 . .
H H39B 0.0858 -0.0825 0.1071 0.093 Uiso calc R 1 1 . .
C C9 0.8010(9) 0.0640(11) 0.3862(10) 0.021(4) Uiso d PG 0.50 1 A 1
C C10 0.9017(11) 0.0620(12) 0.4340(9) 0.032(9) Uiso d PG 0.50 1 A 1
H H10 0.9062 0.0414 0.4935 0.038 Uiso calc PR 0.50 1 A 1
C C11 0.9959(8) 0.0900(11) 0.3948(10) 0.031(6) Uiso d PG 0.50 1 A 1
H H11 1.0647 0.0886 0.4275 0.037 Uiso calc PR 0.50 1 A 1
C C12 0.9893(9) 0.1201(10) 0.3077(10) 0.041(5) Uiso d PG 0.50 1 A 1
H H12 1.0537 0.1392 0.2810 0.049 Uiso calc PR 0.50 1 A 1
C C13 0.8886(11) 0.1221(12) 0.2599(8) 0.084(8) Uiso d PG 0.50 1 A 1
H H13 0.8842 0.1426 0.2004 0.101 Uiso calc PR 0.50 1 A 1
C C14 0.7945(9) 0.0941(12) 0.2991(10) 0.076(7) Uiso d PG 0.50 1 A 1
H H14 0.7257 0.0955 0.2664 0.092 Uiso calc PR 0.50 1 A 1
C C9A 0.8092(8) 0.0957(9) 0.4084(8) 0.019(4) Uiso d PG 0.50 1 A 2
C C10A 0.9047(11) 0.0748(11) 0.4459(9) 0.040(10) Uiso d PG 0.50 1 A 2
H H10A 0.9030 0.0344 0.4925 0.048 Uiso calc PR 0.50 1 A 2
C C11A 1.0026(8) 0.1131(11) 0.4154(10) 0.032(6) Uiso d PG 0.50 1 A 2
H H11A 1.0678 0.0988 0.4411 0.039 Uiso calc PR 0.50 1 A 2
C C12A 1.0050(7) 0.1723(9) 0.3474(9) 0.037(4) Uiso d PG 0.50 1 A 2
H H12A 1.0720 0.1984 0.3265 0.044 Uiso calc PR 0.50 1 A 2
C C13A 0.9096(8) 0.1931(8) 0.3098(8) 0.042(5) Uiso d PG 0.50 1 A 2
H H13A 0.9113 0.2336 0.2633 0.051 Uiso calc PR 0.50 1 A 2
C C14A 0.8117(7) 0.1548(8) 0.3403(8) 0.022(3) Uiso d PG 0.50 1 A 2
H H14A 0.7465 0.1691 0.3147 0.026 Uiso calc PR 0.50 1 A 2
C C30 0.1778(10) 0.5269(13) 0.4109(13) 0.029(7) Uiso d PG 0.50 1 B 1
C C31 0.1526(13) 0.6120(13) 0.4677(12) 0.066(10) Uiso d PG 0.50 1 B 1
H H31 0.2060 0.6599 0.5210 0.079 Uiso calc PR 0.50 1 B 1
C C32 0.0493(14) 0.6268(12) 0.4467(12) 0.062(8) Uiso d PG 0.50 1 B 1
H H32 0.0321 0.6850 0.4856 0.074 Uiso calc PR 0.50 1 B 1
C C33 -0.0288(10) 0.5566(13) 0.3688(11) 0.043(5) Uiso d PG 0.50 1 B 1
H H33 -0.0994 0.5668 0.3544 0.052 Uiso calc PR 0.50 1 B 1
C C34 -0.0036(11) 0.4716(11) 0.3119(10) 0.089(8) Uiso d PG 0.50 1 B 1
H H34 -0.0570 0.4236 0.2587 0.106 Uiso calc PR 0.50 1 B 1
C C35 0.0997(12) 0.4567(10) 0.3329(10) 0.048(5) Uiso d PG 0.50 1 B 1
H H35 0.1169 0.3986 0.2941 0.058 Uiso calc PR 0.50 1 B 1
C C30A 0.1673(10) 0.5126(12) 0.4180(12) 0.031(7) Uiso d PG 0.50 1 B 2
C C31A 0.1370(11) 0.6039(10) 0.4499(13) 0.032(6) Uiso d PG 0.50 1 B 2
H H31A 0.1903 0.6658 0.4894 0.039 Uiso calc PR 0.50 1 B 2
C C32A 0.0287(12) 0.6048(11) 0.4242(13) 0.035(5) Uiso d PG 0.50 1 B 2
H H32A 0.0080 0.6673 0.4460 0.043 Uiso calc PR 0.50 1 B 2
C C33A -0.0493(9) 0.5143(14) 0.3665(12) 0.079(9) Uiso d PG 0.50 1 B 2
H H33A -0.1233 0.5149 0.3489 0.095 Uiso calc PR 0.50 1 B 2
C C34A -0.0190(12) 0.4229(11) 0.3346(11) 0.098(9) Uiso d PG 0.50 1 B 2
H H34A -0.0723 0.3611 0.2951 0.117 Uiso calc PR 0.50 1 B 2
C C35A 0.0892(13) 0.4221(10) 0.3603(11) 0.055(6) Uiso d PG 0.50 1 B 2
H H35A 0.1099 0.3596 0.3385 0.066 Uiso calc PR 0.50 1 B 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'
Cl Cl 0.1484 0.1585 '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
O3 Nd1 O4 . 2_656 136.30(19)
O3 Nd1 O5 . . 70.64(19)
O4 Nd1 O5 2_656 . 77.57(18)
O3 Nd1 O2 . . 72.27(19)
O4 Nd1 O2 2_656 . 145.82(18)
O5 Nd1 O2 . . 103.26(18)
O3 Nd1 O11 . . 125.9(2)
O4 Nd1 O11 2_656 . 73.60(18)
O5 Nd1 O11 . . 78.40(17)
O2 Nd1 O11 . . 73.18(18)
O3 Nd1 O6 . 2_656 86.92(19)
O4 Nd1 O6 2_656 2_656 86.44(18)
O5 Nd1 O6 . 2_656 123.61(17)
O2 Nd1 O6 . 2_656 118.35(17)
O11 Nd1 O6 . 2_656 146.72(17)
O3 Nd1 O5 . 2_656 71.19(19)
O4 Nd1 O5 2_656 2_656 71.51(17)
O5 Nd1 O5 . 2_656 73.42(19)
O2 Nd1 O5 . 2_656 142.16(17)
O11 Nd1 O5 . 2_656 138.86(17)
O6 Nd1 O5 2_656 2_656 50.26(16)
O3 Nd1 O1 . . 69.33(18)
O4 Nd1 O1 2_656 . 144.00(17)
O5 Nd1 O1 . . 137.46(17)
O2 Nd1 O1 . . 50.61(17)
O11 Nd1 O1 . . 114.92(18)
O6 Nd1 O1 2_656 . 67.75(17)
O5 Nd1 O1 2_656 . 106.11(17)
O3 Nd1 Cl1 . . 138.05(15)
O4 Nd1 Cl1 2_656 . 79.01(13)
O5 Nd1 Cl1 . . 151.08(13)
O2 Nd1 Cl1 . . 86.96(13)
O11 Nd1 Cl1 . . 78.90(13)
O6 Nd1 Cl1 2_656 . 71.20(12)
O5 Nd1 Cl1 2_656 . 114.46(12)
O1 Nd1 Cl1 . . 69.34(12)
O3 Nd1 C1 . . 64.6(2)
O4 Nd1 C1 2_656 . 158.9(2)
O5 Nd1 C1 . . 119.2(2)
O2 Nd1 C1 . . 25.4(2)
O11 Nd1 C1 . . 96.2(2)
O6 Nd1 C1 2_656 . 93.2(2)
O5 Nd1 C1 2_656 . 123.6(2)
O1 Nd1 C1 . . 25.83(19)
Cl1 Nd1 C1 . . 80.90(16)
O3 Nd1 C15 . 2_656 80.8(2)
O4 Nd1 C15 2_656 2_656 75.3(2)
O5 Nd1 C15 . 2_656 99.0(2)
O2 Nd1 C15 . 2_656 136.5(2)
O11 Nd1 C15 . 2_656 148.63(19)
O6 Nd1 C15 2_656 2_656 24.98(18)
O5 Nd1 C15 2_656 2_656 25.58(19)
O1 Nd1 C15 . 2_656 88.4(2)
Cl1 Nd1 C15 . 2_656 91.23(16)
C1 Nd1 C15 . 2_656 111.7(2)
O3 Nd1 Nd2 . . 94.43(15)
O4 Nd1 Nd2 2_656 . 107.76(13)
O5 Nd1 Nd2 . . 160.61(12)
O2 Nd1 Nd2 . . 82.92(12)
O11 Nd1 Nd2 . . 120.94(13)
O6 Nd1 Nd2 2_656 . 40.66(12)
O5 Nd1 Nd2 2_656 . 90.33(12)
O1 Nd1 Nd2 . . 36.76(12)
Cl1 Nd1 Nd2 . . 46.03(4)
C1 Nd1 Nd2 . . 61.10(17)
C15 Nd1 Nd2 2_656 . 65.57(16)
O8 Nd2 O10 2_666 2_666 79.77(19)
O8 Nd2 O1 2_666 . 144.98(19)
O10 Nd2 O1 2_666 . 82.75(18)
O8 Nd2 O7 2_666 . 127.4(2)
O10 Nd2 O7 2_666 . 84.2(2)
O1 Nd2 O7 . . 80.1(2)
O8 Nd2 O9 2_666 . 74.66(19)
O10 Nd2 O9 2_666 . 136.64(18)
O1 Nd2 O9 . . 135.61(19)
O7 Nd2 O9 . . 84.3(2)
O8 Nd2 O6 2_666 2_656 74.84(18)
O10 Nd2 O6 2_666 2_656 73.25(17)
O1 Nd2 O6 . 2_656 71.14(17)
O7 Nd2 O6 . 2_656 145.2(2)
O9 Nd2 O6 . 2_656 130.15(18)
O8 Nd2 O8 2_666 . 77.1(2)
O10 Nd2 O8 2_666 . 66.96(17)
O1 Nd2 O8 . . 122.75(18)
O7 Nd2 O8 . . 50.7(2)
O9 Nd2 O8 . . 73.49(17)
O6 Nd2 O8 2_656 . 134.43(17)
O8 Nd2 Cl1 2_666 . 103.71(14)
O10 Nd2 Cl1 2_666 . 141.60(14)
O1 Nd2 Cl1 . . 72.87(13)
O7 Nd2 Cl1 . . 119.06(19)
O9 Nd2 Cl1 . . 79.17(13)
O6 Nd2 Cl1 2_656 . 71.02(12)
O8 Nd2 Cl1 . . 151.44(12)
O8 Nd2 C22 2_666 . 103.1(3)
O10 Nd2 C22 2_666 . 70.4(2)
O1 Nd2 C22 . . 99.2(2)
O7 Nd2 C22 . . 25.3(2)
O9 Nd2 C22 . . 82.0(2)
O6 Nd2 C22 2_656 . 143.3(2)
O8 Nd2 C22 . . 26.1(2)
Cl1 Nd2 C22 . . 141.6(2)
O8 Nd2 Nd1 2_666 . 111.13(14)
O10 Nd2 Nd1 2_666 . 96.31(13)
O1 Nd2 Nd1 . . 41.32(13)
O7 Nd2 Nd1 . . 120.26(16)
O9 Nd2 Nd1 . . 125.35(13)
O6 Nd2 Nd1 2_656 . 40.19(12)
O8 Nd2 Nd1 . . 160.40(12)
Cl1 Nd2 Nd1 . . 46.23(4)
C22 Nd2 Nd1 . . 140.4(2)
O8 Nd2 Nd2 2_666 2_666 41.74(14)
O10 Nd2 Nd2 2_666 2_666 68.11(13)
O1 Nd2 Nd2 . 2_666 148.79(13)
O7 Nd2 Nd2 . 2_666 85.83(16)
O9 Nd2 Nd2 . 2_666 69.45(13)
O6 Nd2 Nd2 2_656 2_666 108.84(12)
O8 Nd2 Nd2 . 2_666 35.32(13)
Cl1 Nd2 Nd2 . 2_666 137.78(5)
C22 Nd2 Nd2 . 2_666 61.4(2)
Nd1 Nd2 Nd2 . 2_666 149.02(2)
Nd2 Cl1 Nd1 . . 87.74(5)
C1 O1 Nd2 . . 153.5(5)
C1 O1 Nd1 . . 89.1(5)
Nd2 O1 Nd1 . . 101.92(19)
C1 O2 Nd1 . . 97.6(5)
C8 O3 Nd1 . . 143.1(6)
C8 O4 Nd1 . 2_656 134.2(5)
C15 O5 Nd1 . . 159.1(5)
C15 O5 Nd1 . 2_656 94.0(5)
Nd1 O5 Nd1 . 2_656 106.58(19)
C15 O6 Nd1 . 2_656 95.3(5)
C15 O6 Nd2 . 2_656 164.7(5)
Nd1 O6 Nd2 2_656 2_656 99.15(18)
C22 O7 Nd2 . . 100.2(6)
C22 O8 Nd2 . 2_666 169.6(7)
C22 O8 Nd2 . . 86.8(6)
Nd2 O8 Nd2 2_666 . 102.9(2)
C29 O9 Nd2 . . 135.2(5)
C29 O10 Nd2 . 2_666 139.3(5)
C36 O11 C38 . . 109.3(7)
C36 O11 Nd1 . . 128.6(5)
C38 O11 Nd1 . . 122.1(5)
C39 O12 C37 . . 105.8(8)
O2 C1 O1 . . 119.9(8)
O2 C1 C2 . . 120.4(8)
O1 C1 C2 . . 119.5(8)
O2 C1 Nd1 . . 57.0(4)
O1 C1 Nd1 . . 65.1(4)
C2 C1 Nd1 . . 160.5(5)
C7 C2 C3 . . 119.5(8)
C7 C2 C1 . . 118.6(8)
C3 C2 C1 . . 121.8(8)
C4 C3 C2 . . 119.6(9)
C4 C3 H3 . . 120.2
C2 C3 H3 . . 120.2
C5 C4 C3 . . 120.4(9)
C5 C4 H4 . . 119.8
C3 C4 H4 . . 119.8
C4 C5 C6 . . 120.0(10)
C4 C5 H5 . . 120.0
C6 C5 H5 . . 120.0
C7 C6 C5 . . 119.5(11)
C7 C6 H6 . . 120.2
C5 C6 H6 . . 120.2
C6 C7 C2 . . 120.9(10)
C6 C7 H7 . . 119.5
C2 C7 H7 . . 119.5
O4 C8 O3 . . 125.8(8)
O4 C8 C9A . . 118.0(8)
O3 C8 C9A . . 115.4(9)
O4 C8 C9 . . 117.3(8)
O3 C8 C9 . . 116.4(9)
C9A C8 C9 . . 17.2(7)
O6 C15 O5 . . 119.0(7)
O6 C15 C16 . . 122.6(7)
O5 C15 C16 . . 118.4(7)
O6 C15 Nd1 . 2_656 59.7(4)
O5 C15 Nd1 . 2_656 60.4(4)
C16 C15 Nd1 . 2_656 170.4(5)
C17 C16 C21 . . 120.7(8)
C17 C16 C15 . . 118.4(8)
C21 C16 C15 . . 121.0(7)
C16 C17 C18 . . 120.1(8)
C16 C17 H17 . . 120.0
C18 C17 H17 . . 120.0
C19 C18 C17 . . 118.3(9)
C19 C18 H18 . . 120.8
C17 C18 H18 . . 120.8
C20 C19 C18 . . 120.9(10)
C20 C19 H19 . . 119.5
C18 C19 H19 . . 119.5
C19 C20 C21 . . 120.9(10)
C19 C20 H20 . . 119.5
C21 C20 H20 . . 119.5
C20 C21 C16 . . 119.0(8)
C20 C21 H21 . . 120.5
C16 C21 H21 . . 120.5
O7 C22 O8 . . 119.3(10)
O7 C22 C23 . . 121.7(10)
O8 C22 C23 . . 118.9(10)
O7 C22 Nd2 . . 54.6(5)
O8 C22 Nd2 . . 67.1(5)
C23 C22 Nd2 . . 165.5(6)
C24 C23 C28 . . 121.4(10)
C24 C23 C22 . . 121.4(10)
C28 C23 C22 . . 117.0(11)
C23 C24 C25 . . 118.9(11)
C23 C24 H24 . . 120.5
C25 C24 H24 . . 120.5
C24 C25 C26 . . 118.6(13)
C24 C25 H25 . . 120.7
C26 C25 H25 . . 120.7
C27 C26 C25 . . 121.2(13)
C27 C26 H26 . . 119.4
C25 C26 H26 . . 119.4
C28 C27 C26 . . 120.4(14)
C28 C27 H27 . . 119.8
C26 C27 H27 . . 119.8
C27 C28 C23 . . 119.3(13)
C27 C28 H28 . . 120.4
C23 C28 H28 . . 120.4
O9 C29 O10 . . 125.1(7)
O9 C29 C30 . . 121.7(10)
O10 C29 C30 . . 113.1(9)
O9 C29 C30A . . 118.6(9)
O10 C29 C30A . . 116.1(9)
C30 C29 C30A . . 9.7(12)
O11 C36 C37 . . 109.7(8)
O11 C36 H36A . . 109.7
C37 C36 H36A . . 109.7
O11 C36 H36B . . 109.7
C37 C36 H36B . . 109.7
H36A C36 H36B . . 108.2
O12 C37 C36 . . 110.5(9)
O12 C37 H37A . . 109.6
C36 C37 H37A . . 109.6
O12 C37 H37B . . 109.6
C36 C37 H37B . . 109.6
H37A C37 H37B . . 108.1
O11 C38 C39 . . 111.2(9)
O11 C38 H38A . . 109.4
C39 C38 H38A . . 109.4
O11 C38 H38B . . 109.4
C39 C38 H38B . . 109.4
H38A C38 H38B . . 108.0
O12 C39 C38 . . 111.0(10)
O12 C39 H39A . . 109.4
C38 C39 H39A . . 109.4
O12 C39 H39B . . 109.4
C38 C39 H39B . . 109.4
H39A C39 H39B . . 108.0
C10 C9 C14 . . 120.0
C10 C9 C8 . . 120.3(9)
C14 C9 C8 . . 119.3(9)
C11 C10 C9 . . 120.0
C11 C10 H10 . . 120.0
C9 C10 H10 . . 120.0
C10 C11 C12 . . 120.0
C10 C11 H11 . . 120.0
C12 C11 H11 . . 120.0
C13 C12 C11 . . 120.0
C13 C12 H12 . . 120.0
C11 C12 H12 . . 120.0
C14 C13 C12 . . 120.0
C14 C13 H13 . . 120.0
C12 C13 H13 . . 120.0
C13 C14 C9 . . 120.0
C13 C14 H14 . . 120.0
C9 C14 H14 . . 120.0
C10A C9A C14A . . 120.0
C10A C9A C8 . . 120.4(8)
C14A C9A C8 . . 119.4(8)
C11A C10A C9A . . 120.0
C11A C10A H10A . . 120.0
C9A C10A H10A . . 120.0
C10A C11A C12A . . 120.0
C10A C11A H11A . . 120.0
C12A C11A H11A . . 120.0
C13A C12A C11A . . 120.0
C13A C12A H12A . . 120.0
C11A C12A H12A . . 120.0
C12A C13A C14A . . 120.0
C12A C13A H13A . . 120.0
C14A C13A H13A . . 120.0
C13A C14A C9A . . 120.0
C13A C14A H14A . . 120.0
C9A C14A H14A . . 120.0
C31 C30 C35 . . 120.0
C31 C30 C29 . . 118.9(11)
C35 C30 C29 . . 121.0(11)
C32 C31 C30 . . 120.0
C32 C31 H31 . . 120.0
C30 C31 H31 . . 120.0
C31 C32 C33 . . 120.0
C31 C32 H32 . . 120.0
C33 C32 H32 . . 120.0
C32 C33 C34 . . 120.0
C32 C33 H33 . . 120.0
C34 C33 H33 . . 120.0
C33 C34 C35 . . 120.0
C33 C34 H34 . . 120.0
C35 C34 H34 . . 120.0
C34 C35 C30 . . 120.0
C34 C35 H35 . . 120.0
C30 C35 H35 . . 120.0
C31A C30A C35A . . 120.0
C31A C30A C29 . . 122.2(10)
C35A C30A C29 . . 117.7(10)
C32A C31A C30A . . 120.0
C32A C31A H31A . . 120.0
C30A C31A H31A . . 120.0
C31A C32A C33A . . 120.0
C31A C32A H32A . . 120.0
C33A C32A H32A . . 120.0
C34A C33A C32A . . 120.0
C34A C33A H33A . . 120.0
C32A C33A H33A . . 120.0
C33A C34A C35A . . 120.0
C33A C34A H34A . . 120.0
C35A C34A H34A . . 120.0
C34A C35A C30A . . 120.0
C34A C35A H35A . . 120.0
C30A C35A H35A . . 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Nd1 O3 . 2.392(5)
Nd1 O4 2_656 2.409(5)
Nd1 O5 . 2.418(5)
Nd1 O2 . 2.469(5)
Nd1 O11 . 2.543(5)
Nd1 O6 2_656 2.565(5)
Nd1 O5 2_656 2.578(5)
Nd1 O1 . 2.647(5)
Nd1 Cl1 . 2.835(2)
Nd1 C1 . 2.918(9)
Nd1 C15 2_656 2.958(8)
Nd1 Nd2 . 3.9235(6)
Nd2 O8 2_666 2.339(6)
Nd2 O10 2_666 2.373(5)
Nd2 O1 . 2.400(5)
Nd2 O7 . 2.415(7)
Nd2 O9 . 2.420(5)
Nd2 O6 2_656 2.589(5)
Nd2 O8 . 2.693(6)
Nd2 Cl1 . 2.826(2)
Nd2 C22 . 2.918(11)
Nd2 Nd2 2_666 3.9428(9)
O1 C1 . 1.272(9)
O2 C1 . 1.262(9)
O3 C8 . 1.258(10)
O4 C8 . 1.251(10)
O4 Nd1 2_656 2.409(5)
O5 C15 . 1.280(9)
O5 Nd1 2_656 2.578(5)
O6 C15 . 1.254(9)
O6 Nd1 2_656 2.565(5)
O6 Nd2 2_656 2.589(5)
O7 C22 . 1.265(12)
O8 C22 . 1.284(11)
O8 Nd2 2_666 2.339(6)
O9 C29 . 1.246(9)
O10 C29 . 1.276(10)
O10 Nd2 2_666 2.373(5)
O11 C36 . 1.419(10)
O11 C38 . 1.431(10)
O12 C39 . 1.411(12)
O12 C37 . 1.417(11)
C1 C2 . 1.495(11)
C2 C7 . 1.368(12)
C2 C3 . 1.384(12)
C3 C4 . 1.374(12)
C3 H3 . 0.9500
C4 C5 . 1.365(13)
C4 H4 . 0.9500
C5 C6 . 1.379(15)
C5 H5 . 0.9500
C6 C7 . 1.366(13)
C6 H6 . 0.9500
C7 H7 . 0.9500
C8 C9A . 1.517(12)
C8 C9 . 1.528(12)
C15 C16 . 1.486(11)
C15 Nd1 2_656 2.958(8)
C16 C17 . 1.373(11)
C16 C21 . 1.387(11)
C17 C18 . 1.413(12)
C17 H17 . 0.9500
C18 C19 . 1.380(13)
C18 H18 . 0.9500
C19 C20 . 1.370(14)
C19 H19 . 0.9500
C20 C21 . 1.378(12)
C20 H20 . 0.9500
C21 H21 . 0.9500
C22 C23 . 1.495(14)
C23 C24 . 1.370(13)
C23 C28 . 1.399(14)
C24 C25 . 1.392(14)
C24 H24 . 0.9500
C25 C26 . 1.398(17)
C25 H25 . 0.9500
C26 C27 . 1.368(18)
C26 H26 . 0.9500
C27 C28 . 1.349(17)
C27 H27 . 0.9500
C28 H28 . 0.9500
C29 C30 . 1.482(13)
C29 C30A . 1.521(13)
C36 C37 . 1.488(13)
C36 H36A . 0.9900
C36 H36B . 0.9900
C37 H37A . 0.9900
C37 H37B . 0.9900
C38 C39 . 1.447(14)
C38 H38A . 0.9900
C38 H38B . 0.9900
C39 H39A . 0.9900
C39 H39B . 0.9900
C9 C10 . 1.3900
C9 C14 . 1.3900
C10 C11 . 1.3900
C10 H10 . 0.9500
C11 C12 . 1.3900
C11 H11 . 0.9500
C12 C13 . 1.3900
C12 H12 . 0.9500
C13 C14 . 1.3900
C13 H13 . 0.9500
C14 H14 . 0.9500
C9A C10A . 1.3900
C9A C14A . 1.3900
C10A C11A . 1.3900
C10A H10A . 0.9500
C11A C12A . 1.3900
C11A H11A . 0.9500
C12A C13A . 1.3900
C12A H12A . 0.9500
C13A C14A . 1.3900
C13A H13A . 0.9500
C14A H14A . 0.9500
C30 C31 . 1.3900
C30 C35 . 1.3900
C31 C32 . 1.3900
C31 H31 . 0.9500
C32 C33 . 1.3900
C32 H32 . 0.9500
C33 C34 . 1.3900
C33 H33 . 0.9500
C34 C35 . 1.3900
C34 H34 . 0.9500
C35 H35 . 0.9500
C30A C31A . 1.3900
C30A C35A . 1.3900
C31A C32A . 1.3900
C31A H31A . 0.9500
C32A C33A . 1.3900
C32A H32A . 0.9500
C33A C34A . 1.3900
C33A H33A . 0.9500
C34A C35A . 1.3900
C34A H34A . 0.9500
C35A H35A . 0.9500
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.022 0.000 540 224 ' '
