#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/78/2207888.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_2207888
loop_
_publ_author_name
'Singh-Wilmot, Marvadeen A.'
'Kahwa, Ishenkumba A.'
'Lough, Alan J.'
_publ_section_title
;Tetrakis(μ₂-2,6-diformyl-4-methylphenolato)tetra-μ₃-hydroxo-tetrakis[diaquaneodymium(III)]
 tetrakis(perchlorate) ethanol disolvate
;
_journal_coeditor_code           SJ6172
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m113
_journal_page_last               m115
_journal_paper_doi               10.1107/S1600536805041139
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Nd4 (C9 H7 O3)4 (O H)4 (H2 O)8] (Cl O4)4 , 2C2 H6 O'
_chemical_formula_moiety
'C38 H54 Cl4 Nd4 O40 4+ , 4Cl O4 - , 2C2 H6 O'
_chemical_formula_sum            'C40 H60 Cl4 Nd4 O42'
_chemical_formula_weight         1931.64
_chemical_name_systematic
;
Tetrakis(μ₂-2,6-diformyl-4-methylphenolato)tetra-μ₃-hydroxo-
tetrakis[diaquaneodymium(III)] tetrakis(perchlorate) ethanol disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 120.4690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9933(3)
_cell_length_b                   24.7385(5)
_cell_length_c                   17.6893(3)
_cell_measurement_reflns_used    8715
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     7918.1(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 2001)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31251
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8998
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0625P)²+41.2001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                7708
_reflns_number_total             8998
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj6172.cif
_cod_data_source_block           I
_cod_original_cell_volume        7918.1(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207888
_cod_database_fobs_code          2207888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_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
_atom_site_type_symbol
Nd1 -0.103278(13) 0.226744(11) 0.186982(16) 0.02998(10) Uani d . 1 . . Nd
Nd2 -0.027319(12) 0.108328(10) 0.334350(15) 0.02776(10) Uani d . 1 . . Nd
O1 -0.0765(2) 0.11184(16) 0.4338(2) 0.0395(8) Uani d . 1 . . O
O2 -0.14590(17) 0.16722(15) 0.2703(2) 0.0344(7) Uani d . 1 A . O
O3 -0.2398(2) 0.23177(18) 0.1173(2) 0.0439(9) Uani d . 1 A . O
O4 -0.1409(7) 0.3076(5) 0.0936(8) 0.052(3) Uiso d PD 0.50 A -1 O
O4A 0.1476(7) 0.3110(4) 0.3937(8) 0.052(3) Uiso d PD 0.50 . -1 O
O5 0.0000 0.2977(2) 0.2500 0.0396(11) Uiso d SD 1 . . O
O6 0.0205(2) 0.02579(15) 0.4208(2) 0.0391(8) Uani d D 1 . . O
O7 0.0000 0.03688(18) 0.2500 0.0324(10) Uani d SD 1 . . O
O8 -0.07912(17) 0.12937(14) 0.1823(2) 0.0284(6) Uani d . 1 . . O
H8 -0.1244 0.1079 0.1426 0.034 Uiso calc R 1 . . H
O9 -0.00252(16) 0.20477(14) 0.3318(2) 0.0285(7) Uani d . 1 . . O
H9 -0.0032 0.2259 0.3796 0.034 Uiso calc R 1 . . H
O10 -0.1661(2) 0.20022(19) 0.0304(2) 0.0482(10) Uani d . 1 A . O
H10C -0.1925 0.2232 -0.0078 0.072 Uiso d RD 1 . . H
H10D -0.1512 0.1759 0.0098 0.072 Uiso d RD 1 . . H
O11 -0.13126(15) 0.28884(12) 0.27878(18) 0.0536(10) Uani d . 1 A . O
H11A -0.1219 0.2757 0.3271 0.080 Uiso d R 1 . . H
H11B -0.1052 0.3137 0.2761 0.080 Uiso d R 1 . . H
O12 0.07556(15) 0.13128(12) 0.49605(18) 0.0387(8) Uani d R 1 . . O
H12A 0.0967 0.1057 0.5312 0.058 Uiso d R 1 . . H
H12B 0.0611 0.1550 0.5180 0.058 Uiso d R 1 . . H
O13 -0.1336(2) 0.04277(17) 0.2737(3) 0.0479(9) Uani d . 1 . . O
H13C -0.1477 0.0260 0.2265 0.072 Uiso d R 1 A . H
H13D -0.1381 0.0188 0.3043 0.072 Uiso d R 1 . . H
C1 -0.2034(2) 0.1666(2) 0.2790(3) 0.0326(10) Uani d . 1 . . C
C2 -0.2017(3) 0.1420(2) 0.3531(3) 0.0347(10) Uani d . 1 A . C
C3 -0.2658(3) 0.1411(2) 0.3600(4) 0.0437(13) Uani d . 1 . . C
H3A -0.2628 0.1250 0.4105 0.052 Uiso calc R 1 A . H
C4 -0.3324(3) 0.1625(3) 0.2971(5) 0.0513(15) Uani d . 1 A . C
C5 -0.3348(3) 0.1861(3) 0.2255(4) 0.0534(16) Uani d . 1 . . C
H5A -0.3804 0.2007 0.1811 0.064 Uiso calc R 1 A . H
C6 -0.2728(3) 0.1895(3) 0.2149(4) 0.0420(12) Uani d . 1 A . C
C7 -0.1373(3) 0.1197(2) 0.4260(3) 0.0386(11) Uani d . 1 A . C
H7A -0.1420 0.1096 0.4748 0.046 Uiso calc R 1 . . H
C8 -0.3995(4) 0.1604(4) 0.3076(6) 0.073(2) Uani d . 1 . . C
H8A -0.4444 0.1618 0.2497 0.109 Uiso calc R 1 A . H
H8B -0.3987 0.1914 0.3426 0.109 Uiso calc R 1 . . H
H8C -0.3988 0.1268 0.3374 0.109 Uiso calc R 1 . . H
C9 -0.2853(3) 0.2185(3) 0.1380(4) 0.0512(15) Uani d . 1 . . C
H9A -0.3350 0.2287 0.0983 0.061 Uiso calc R 1 A . H
C10 -0.1264(8) 0.3536(7) 0.1237(8) 0.103(11) Uiso d PD 0.50 A -1 C
H10A -0.1662 0.3777 0.0904 0.123 Uiso calc PR 0.50 A -1 H
C11 -0.0651(4) 0.3807(4) 0.1961(5) 0.057(3) Uiso d PD 0.50 A -1 C
C12 -0.0002(5) 0.3493(3) 0.2531(6) 0.060(2) Uiso d PD 0.50 A -1 C
C13 -0.0683(8) 0.4366(5) 0.2112(8) 0.073(4) Uiso d PD 0.50 A -1 C
H13A -0.1120 0.4558 0.1722 0.087 Uiso calc PR 0.50 A -1 H
C10A 0.1278(6) 0.3582(5) 0.3887(8) 0.052(4) Uiso d PD 0.50 A -1 C
H10B 0.1619 0.3824 0.4321 0.063 Uiso calc PR 0.50 A -1 H
C11A 0.0578(6) 0.3803(5) 0.3235(7) 0.066(4) Uiso d PD 0.50 A -1 C
C13A 0.0519(8) 0.4362(5) 0.3357(9) 0.078(4) Uiso d PD 0.50 A -1 C
H13B 0.0921 0.4544 0.3833 0.094 Uiso calc PR 0.50 A -1 H
C14 -0.0113(6) 0.4648(6) 0.2795(7) 0.085(5) Uiso d PD 0.50 A -1 C
C15 -0.0180(10) 0.5246(7) 0.2923(11) 0.177(14) Uiso d PD 0.50 A -1 C
H15A 0.0175 0.5447 0.2826 0.266 Uiso calc PR 0.50 A -1 H
H15B -0.0075 0.5311 0.3522 0.266 Uiso calc PR 0.50 A -1 H
H15C -0.0682 0.5368 0.2504 0.266 Uiso calc PR 0.50 A -1 H
C16 0.0191(3) -0.0224(2) 0.4036(3) 0.0389(11) Uani d D 1 A . C
H16A 0.0264 -0.0470 0.4485 0.047 Uiso calc R 1 . . H
C17 0.0000 -0.0147(2) 0.2500 0.0324(14) Uani d SD 1 . . C
C18 0.0074(3) -0.0459(2) 0.3228(3) 0.0378(11) Uani d D 1 . . C
C19 0.0070(4) -0.1030(2) 0.3205(4) 0.0516(15) Uani d D 1 A . C
H19A 0.0118 -0.1222 0.3696 0.062 Uiso calc R 1 . . H
C20 0.0000 -0.1322(4) 0.2500 0.061(2) Uani d SD 1 . . C
C21 0.0000 -0.1934(4) 0.2500 0.085(4) Uani d SD 1 A . C
H21A -0.0242 -0.2066 0.1894 0.127 Uiso calc PR 0.50 . . H
H21B -0.0268 -0.2066 0.2783 0.127 Uiso calc PR 0.50 . . H
H21C 0.0510 -0.2066 0.2823 0.127 Uiso calc PR 0.50 . . H
Cl1 0.02244(8) 0.25412(7) -0.02193(10) 0.0527(4) Uani d . 1 . . Cl
O14 0.0939(4) 0.2368(3) 0.0294(8) 0.155(5) Uani d . 1 . . O
O15 -0.0054(6) 0.2765(3) 0.0325(5) 0.115(3) Uani d . 1 . . O
O16 -0.0269(3) 0.2106(2) -0.0698(3) 0.0719(15) Uani d . 1 . . O
O17 0.0176(3) 0.2957(2) -0.0789(3) 0.0623(12) Uani d . 1 . . O
Cl2 0.22322(13) 0.01002(11) 0.47137(18) 0.0525(8) Uani d PD 0.577(4) . . Cl
O18 0.2017(5) -0.0118(3) 0.5303(5) 0.120(3) Uani d D 1 . . O
O19 0.2059(5) 0.0655(4) 0.4521(11) 0.141(7) Uani d PD 0.577(4) . . O
O20 0.1816(6) -0.0144(5) 0.3858(6) 0.093(3) Uani d PD 0.577(4) . . O
O21 0.2993(4) -0.0008(6) 0.5071(8) 0.102(4) Uani d PD 0.577(4) . . O
Cl2A 0.2145(3) 0.0225(2) 0.6070(3) 0.0799(16) Uani d PD 0.423(4) . . Cl
O19A 0.1495(4) 0.0416(4) 0.6196(5) 0.037(2) Uani d PD 0.423(4) . . O
O20A 0.2328(15) 0.0773(7) 0.5976(19) 0.152(9) Uiso d PD 0.423(4) . . O
O21A 0.2763(14) 0.0035(13) 0.6900(14) 0.195(12) Uiso d PD 0.423(4) . . O
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'
Cl Cl 0.1484 0.1585 '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
O9 Nd1 O4A . 2 133.2(3)
O9 Nd1 O4 . . 135.0(3)
O4A Nd1 O4 2 . 7.7(4)
O9 Nd1 O9 . 2 74.28(12)
O4A Nd1 O9 2 2 102.3(3)
O4 Nd1 O9 . 2 95.4(3)
O9 Nd1 O8 . . 74.46(11)
O4A Nd1 O8 2 . 147.2(3)
O4 Nd1 O8 . . 140.6(3)
O9 Nd1 O8 2 . 64.32(11)
O9 Nd1 O10 . . 144.03(12)
O4A Nd1 O10 2 . 75.1(3)
O4 Nd1 O10 . . 69.9(3)
O9 Nd1 O10 2 . 78.24(12)
O8 Nd1 O10 . . 72.92(12)
O9 Nd1 O3 . . 135.02(11)
O4A Nd1 O3 2 . 70.3(3)
O4 Nd1 O3 . . 74.3(3)
O9 Nd1 O3 2 . 146.66(12)
O8 Nd1 O3 . . 103.70(12)
O10 Nd1 O3 . . 68.43(13)
O9 Nd1 O11 . . 79.53(10)
O4A Nd1 O11 2 . 73.1(3)
O4 Nd1 O11 . . 80.6(3)
O9 Nd1 O11 2 . 138.01(10)
O8 Nd1 O11 . . 137.48(10)
O10 Nd1 O11 . . 135.93(11)
O3 Nd1 O11 . . 72.60(12)
O9 Nd1 O2 . . 68.39(11)
O4A Nd1 O2 2 . 134.0(3)
O4 Nd1 O2 . . 140.6(3)
O9 Nd1 O2 2 . 123.73(11)
O8 Nd1 O2 . . 66.06(11)
O10 Nd1 O2 . . 110.52(13)
O3 Nd1 O2 . . 70.15(12)
O11 Nd1 O2 . . 73.33(11)
O9 Nd1 O5 . . 66.45(10)
O4A Nd1 O5 2 . 69.8(3)
O4 Nd1 O5 . . 69.3(3)
O9 Nd1 O5 2 . 65.73(10)
O8 Nd1 O5 . . 122.64(11)
O10 Nd1 O5 . . 121.37(11)
O3 Nd1 O5 . . 133.64(13)
O11 Nd1 O5 . . 73.94(8)
O2 Nd1 O5 . . 127.76(8)
O9 Nd1 Nd2 . . 40.75(8)
O4A Nd1 Nd2 2 . 173.1(3)
O4 Nd1 Nd2 . . 174.3(3)
O9 Nd1 Nd2 2 . 79.90(7)
O8 Nd1 Nd2 . . 39.65(7)
O10 Nd1 Nd2 . . 111.89(10)
O3 Nd1 Nd2 . . 111.46(9)
O11 Nd1 Nd2 . . 100.79(7)
O2 Nd1 Nd2 . . 44.51(7)
O5 Nd1 Nd2 . . 105.57(7)
O9 Nd1 Nd1 . 2 40.56(7)
O4A Nd1 Nd1 2 2 109.5(3)
O4 Nd1 Nd1 . 2 106.3(3)
O9 Nd1 Nd1 2 2 39.55(7)
O8 Nd1 Nd1 . 2 79.88(7)
O10 Nd1 Nd1 . 2 117.74(9)
O3 Nd1 Nd1 . 2 173.74(10)
O11 Nd1 Nd1 . 2 101.26(6)
O2 Nd1 Nd1 . 2 107.26(7)
O5 Nd1 Nd1 . 2 43.22(8)
Nd2 Nd1 Nd1 . 2 67.960(6)
O8 Nd2 O6 . . 133.98(12)
O8 Nd2 O9 . . 75.33(11)
O6 Nd2 O9 . . 143.45(12)
O8 Nd2 O1 . . 133.04(11)
O6 Nd2 O1 . . 76.66(12)
O9 Nd2 O1 . . 98.62(12)
O8 Nd2 O8 . 2 75.01(12)
O6 Nd2 O8 . 2 98.18(12)
O9 Nd2 O8 . 2 64.89(11)
O1 Nd2 O8 . 2 145.01(12)
O8 Nd2 O13 . . 82.05(13)
O6 Nd2 O13 . . 73.86(14)
O9 Nd2 O13 . . 140.48(12)
O1 Nd2 O13 . . 73.95(14)
O8 Nd2 O13 2 . 138.63(12)
O8 Nd2 O7 . . 66.61(10)
O6 Nd2 O7 . . 69.20(10)
O9 Nd2 O7 . . 123.36(10)
O1 Nd2 O7 . . 138.02(12)
O8 Nd2 O7 2 . 65.76(9)
O13 Nd2 O7 . . 73.67(11)
O8 Nd2 O2 . . 66.36(11)
O6 Nd2 O2 . . 137.84(12)
O9 Nd2 O2 . . 67.10(11)
O1 Nd2 O2 . . 68.50(11)
O8 Nd2 O2 2 . 123.97(11)
O13 Nd2 O2 . . 74.27(13)
O7 Nd2 O2 . . 125.60(8)
O8 Nd2 O12 . . 146.21(10)
O6 Nd2 O12 . . 69.45(11)
O9 Nd2 O12 . . 75.19(10)
O1 Nd2 O12 . . 67.92(11)
O8 Nd2 O12 2 . 77.80(9)
O13 Nd2 O12 . . 131.68(12)
O7 Nd2 O12 . . 118.72(6)
O2 Nd2 O12 . . 115.50(10)
O8 Nd2 Nd2 . 2 40.82(7)
O6 Nd2 Nd2 . 2 107.94(8)
O9 Nd2 Nd2 . 2 80.16(7)
O1 Nd2 Nd2 . 2 173.85(8)
O8 Nd2 Nd2 2 2 39.61(7)
O13 Nd2 Nd2 . 2 103.11(10)
O7 Nd2 Nd2 . 2 43.69(7)
O2 Nd2 Nd2 . 2 105.60(7)
O12 Nd2 Nd2 . 2 117.26(6)
O8 Nd2 Nd1 . . 41.25(8)
O6 Nd2 Nd1 . . 175.23(8)
O9 Nd2 Nd1 . . 40.11(7)
O1 Nd2 Nd1 . . 106.83(9)
O8 Nd2 Nd1 2 . 80.85(8)
O13 Nd2 Nd1 . . 103.75(10)
O7 Nd2 Nd1 . . 106.25(6)
O2 Nd2 Nd1 . . 43.41(7)
O12 Nd2 Nd1 . . 114.73(7)
Nd2 Nd2 Nd1 2 . 68.352(6)
C7 O1 Nd2 . . 135.8(3)
C1 O2 Nd1 . . 134.4(3)
C1 O2 Nd2 . . 133.6(3)
Nd1 O2 Nd2 . . 92.08(10)
C9 O3 Nd1 . . 135.6(4)
C10 O4 Nd1 . . 122.6(10)
C10A O4A Nd1 . 2 139.4(11)
C12 O5 C12 . 2 5.1(7)
C12 O5 Nd1 . . 133.0(4)
C12 O5 Nd1 2 . 133.3(4)
C12 O5 Nd1 . 2 133.3(4)
C12 O5 Nd1 2 2 133.0(4)
Nd1 O5 Nd1 . 2 93.56(16)
C16 O6 Nd2 . . 135.0(3)
C17 O7 Nd2 . . 133.69(7)
C17 O7 Nd2 . 2 133.69(7)
Nd2 O7 Nd2 . 2 92.62(15)
Nd2 O8 Nd2 . 2 99.58(11)
Nd2 O8 Nd1 . . 99.10(12)
Nd2 O8 Nd1 2 . 115.20(12)
Nd2 O8 H8 . . 113.7
Nd2 O8 H8 2 . 113.7
Nd1 O8 H8 . . 113.7
Nd1 O9 Nd2 . . 99.14(11)
Nd1 O9 Nd1 . 2 99.90(12)
Nd2 O9 Nd1 . 2 115.59(12)
Nd1 O9 H9 . . 113.5
Nd2 O9 H9 . . 113.5
Nd1 O9 H9 2 . 113.5
Nd1 O10 H10C . . 118.7
Nd1 O10 H10D . . 124.7
H10C O10 H10D . . 112.0
Nd1 O11 H11A . . 114.3
Nd1 O11 H11B . . 92.2
H11A O11 H11B . . 121.2
Nd2 O12 H12A . . 118.5
Nd2 O12 H12B . . 111.3
H12A O12 H12B . . 111.3
Nd2 O13 H13C . . 122.0
Nd2 O13 H13D . . 123.1
H13C O13 H13D . . 101.2
O2 C1 C2 . . 121.5(4)
O2 C1 C6 . . 122.5(4)
C2 C1 C6 . . 115.9(4)
C3 C2 C7 . . 115.1(5)
C3 C2 C1 . . 120.3(5)
C7 C2 C1 . . 124.5(4)
C4 C3 C2 . . 123.1(5)
C4 C3 H3A . . 118.4
C2 C3 H3A . . 118.4
C5 C4 C3 . . 117.2(5)
C5 C4 C8 . . 121.8(6)
C3 C4 C8 . . 121.1(6)
C4 C5 C6 . . 122.9(5)
C4 C5 H5A . . 118.5
C6 C5 H5A . . 118.5
C5 C6 C1 . . 120.5(5)
C5 C6 C9 . . 114.6(5)
C1 C6 C9 . . 124.8(5)
O1 C7 C2 . . 128.2(5)
O1 C7 H7A . . 115.9
C2 C7 H7A . . 115.9
C4 C8 H8A . . 109.5
C4 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C4 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
O3 C9 C6 . . 128.1(5)
O3 C9 H9A . . 115.9
C6 C9 H9A . . 115.9
O4 C10 C11 . . 137.0(18)
O4 C10 H10A . . 111.5
C11 C10 H10A . . 111.5
C13 C11 C10 . . 121.1(11)
C13 C11 C12 . . 120.8(10)
C10 C11 C12 . . 118.0(13)
O5 C12 C11A . . 123.3(8)
O5 C12 C11 . . 122.1(9)
C11A C12 C11 . . 113.5(7)
C14 C13 C11 . . 123.8(13)
C14 C13 H13A . . 118.1
C11 C13 H13A . . 118.1
O4A C10A C11A . . 126.2(14)
O4A C10A H10B . . 116.9
C11A C10A H10B . . 116.9
C13A C11A C10A . . 112.5(10)
C13A C11A C12 . . 123.5(11)
C10A C11A C12 . . 124.1(12)
C14 C13A C11A . . 121.1(14)
C14 C13A H13B . . 119.5
C11A C13A H13B . . 119.5
C13 C14 C13A . . 117.4(15)
C13 C14 C15 . . 121.3(8)
C13A C14 C15 . . 121.3(8)
O6 C16 C18 . . 127.4(5)
O6 C16 H16A . . 116.3
C18 C16 H16A . . 116.3
O7 C17 C18 . . 122.4(3)
O7 C17 C18 . 2 122.4(3)
C18 C17 C18 . 2 115.2(6)
C19 C18 C17 . . 120.9(5)
C19 C18 C16 . . 115.2(5)
C17 C18 C16 . . 123.8(5)
C20 C19 C18 . . 123.0(6)
C20 C19 H19A . . 118.5
C18 C19 H19A . . 118.5
C19 C20 C19 . 2 117.1(8)
C19 C20 C21 . . 121.5(4)
C19 C20 C21 2 . 121.5(4)
C20 C21 H21A . . 109.5
C20 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C20 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
O14 Cl1 O17 . . 111.1(4)
O14 Cl1 O16 . . 112.0(5)
O17 Cl1 O16 . . 110.9(3)
O14 Cl1 O15 . . 110.5(7)
O17 Cl1 O15 . . 106.6(4)
O16 Cl1 O15 . . 105.2(4)
O21 Cl2 O19 . . 112.7(7)
O21 Cl2 O18 . . 107.7(7)
O19 Cl2 O18 . . 113.7(9)
O21 Cl2 O20 . . 109.6(8)
O19 Cl2 O20 . . 102.1(8)
O18 Cl2 O20 . . 111.0(7)
Cl2 O18 Cl2A . . 117.7(6)
O20A Cl2A O21A . . 105.5(18)
O20A Cl2A O18 . . 111.2(12)
O21A Cl2A O18 . . 112.8(14)
O20A Cl2A O19A . . 92.1(12)
O21A Cl2A O19A . . 110.4(14)
O18 Cl2A O19A . . 121.9(6)
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 O9 . 2.416(3) y
Nd1 O4A 2 2.429(12) y
Nd1 O4 . 2.456(12) y
Nd1 O9 2 2.467(3) y
Nd1 O8 . 2.472(3) y
Nd1 O10 . 2.478(4) y
Nd1 O3 . 2.484(4) y
Nd1 O11 . 2.512(3) y
Nd1 O2 . 2.546(3) y
Nd1 O5 . 2.565(3) y
Nd1 Nd2 . 3.7019(4) ?
Nd1 Nd1 2 3.7376(5) ?
Nd2 O8 . 2.392(3) y
Nd2 O6 . 2.441(4) y
Nd2 O9 . 2.447(3) y
Nd2 O1 . 2.452(3) y
Nd2 O8 2 2.453(3) y
Nd2 O13 . 2.516(4) y
Nd2 O7 . 2.559(3) y
Nd2 O2 . 2.597(3) y
Nd2 O12 . 2.627(3) y
Nd2 Nd2 2 3.7003(4) ?
O1 C7 . 1.228(6) ?
O2 C1 . 1.292(5) ?
O3 C9 . 1.228(7) ?
O4 C10 . 1.227(6) ?
O4A C10A . 1.227(6) ?
O4A Nd1 2 2.429(12) ?
O5 C12 . 1.276(7) ?
O5 C12 2 1.276(7) ?
O5 Nd1 2 2.565(3) ?
O6 C16 . 1.227(6) ?
O7 C17 . 1.276(7) ?
O7 Nd2 2 2.559(3) ?
O8 Nd2 2 2.453(3) ?
O8 H8 . 1.0000 ?
O9 Nd1 2 2.467(3) ?
O9 H9 . 1.0000 ?
O10 H10C . 0.8399 ?
O10 H10D . 0.8400 ?
O11 H11A . 0.8401 ?
O11 H11B . 0.8398 ?
O12 H12A . 0.8399 ?
O12 H12B . 0.8399 ?
O13 H13C . 0.8402 ?
O13 H13D . 0.8401 ?
C1 C2 . 1.429(7) ?
C1 C6 . 1.431(7) ?
C2 C3 . 1.411(6) ?
C2 C7 . 1.424(7) ?
C3 C4 . 1.376(9) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.372(9) ?
C4 C8 . 1.512(7) ?
C5 C6 . 1.410(7) ?
C5 H5A . 0.9500 ?
C6 C9 . 1.440(8) ?
C7 H7A . 0.9500 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9500 ?
C10 C11 . 1.441(6) ?
C10 H10A . 0.9500 ?
C11 C13 . 1.415(7) ?
C11 C12 . 1.444(6) ?
C12 C11A . 1.444(6) ?
C13 C14 . 1.382(7) ?
C13 H13A . 0.9500 ?
C10A C11A . 1.440(6) ?
C10A H10B . 0.9500 ?
C11A C13A . 1.415(7) ?
C13A C14 . 1.383(7) ?
C13A H13B . 0.9500 ?
C14 C15 . 1.515(13) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 C18 . 1.444(6) ?
C16 H16A . 0.9500 ?
C17 C18 . 1.440(5) ?
C17 C18 2 1.440(5) ?
C18 C19 . 1.414(7) ?
C19 C20 . 1.383(7) ?
C19 H19A . 0.9500 ?
C20 C19 2 1.383(7) ?
C20 C21 . 1.515(13) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
Cl1 O14 . 1.370(6) ?
Cl1 O17 . 1.406(5) ?
Cl1 O16 . 1.436(5) ?
Cl1 O15 . 1.464(6) ?
Cl2 O21 . 1.414(8) ?
Cl2 O19 . 1.417(8) ?
Cl2 O18 . 1.436(7) ?
Cl2 O20 . 1.442(9) ?
O18 Cl2A . 1.505(9) ?
Cl2A O20A . 1.440(14) ?
Cl2A O21A . 1.458(15) ?
Cl2A O19A . 1.563(8) ?
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
O8 H8 O19 2 1.00 1.98 2.969(10) 168
O9 H9 O15 2 1.00 1.93 2.922(7) 170
O10 H10C O3 7_455 0.84 2.05 2.884(5) 170
O10 H10D O12 2 0.84 1.98 2.764(5) 155
O11 H11A O14 2 0.84 2.49 3.331(14) 180
O12 H12A O19A . 0.84 2.10 2.945(8) 180
O12 H12B O16 2 0.84 1.98 2.819(6) 180
O13 H13C O20 2 0.84 2.01 2.845(12) 180
O13 H13D O19A 5_556 0.84 2.10 2.943(8) 180
