#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:51:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202856.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_7202856
loop_
_publ_author_name
'Pierre Thuéry'
_publ_section_title
;
 Neodymium(iii) d(?)-citramalate: a chiral three-dimensional framework
 with water-filled channels
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              460
_journal_paper_doi               10.1039/b703230g
_journal_volume                  9
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_sum            'C42 H72 N Nd7 O61'
_chemical_formula_weight         2576.69
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_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                   12.7819(6)
_cell_length_b                   12.7819(6)
_cell_length_c                   85.294(4)
_cell_measurement_reflns_used    127725
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.01
_cell_volume                     12068.1(10)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and five ω scans with 2° steps'
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       104
_diffrn_reflns_limit_l_min       -97
_diffrn_reflns_number            127725
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.546
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             7434
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7613
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0743P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                5687
_reflns_number_total             7613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703230g.txt
_cod_data_source_block           1
_cod_database_code               7202856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
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 0.47516(4) 0.52484(4) 0.9167 0.0280(2) Uani 1 2 d S . .
Nd2 Nd 0.47148(6) 0.45832(7) 0.995278(6) 0.03470(19) Uani 1 1 d . . .
Nd3 Nd 0.61324(6) 0.40872(6) 0.953673(6) 0.03149(18) Uani 1 1 d . . .
Nd4 Nd 0.96511(6) 0.65898(7) 0.959432(7) 0.0376(2) Uani 1 1 d . . .
O1A O 0.3545(7) 0.5402(7) 0.98346(7) 0.0322(19) Uani 1 1 d . . .
O2A O 0.4600(7) 0.4615(7) 0.96486(7) 0.036(2) Uani 1 1 d . . .
O3A O 0.4003(7) 0.5152(7) 0.94316(7) 0.0337(19) Uani 1 1 d . . .
O4A O 0.1401(7) 0.4904(9) 0.98847(8) 0.045(2) Uani 1 1 d . . .
O5A O 0.0739(9) 0.5707(8) 0.97099(10) 0.049(2) Uani 1 1 d . . .
C1A C 0.3432(11) 0.5613(11) 0.96713(11) 0.032(3) Uani 1 1 d . . .
C2A C 0.4057(11) 0.5053(12) 0.95738(13) 0.038(3) Uani 1 1 d . . .
C3A C 0.2120(10) 0.5024(13) 0.96233(11) 0.040(3) Uani 1 1 d . . .
H3A1 H 0.1785 0.4157 0.9615 0.047 Uiso 1 1 calc R . .
H3A2 H 0.2060 0.5322 0.9521 0.047 Uiso 1 1 calc R . .
C4A C 0.1395(12) 0.5294(13) 0.97427(14) 0.048(4) Uani 1 1 d . . .
C5A C 0.4124(12) 0.7005(11) 0.96447(13) 0.043(3) Uani 1 1 d . . .
H5A1 H 0.3672 0.7346 0.9690 0.064 Uiso 1 1 calc R . .
H5A2 H 0.4223 0.7172 0.9534 0.064 Uiso 1 1 calc R . .
H5A3 H 0.4903 0.7355 0.9694 0.064 Uiso 1 1 calc R . .
O1B O 0.6586(7) 0.7319(7) 0.91604(8) 0.0342(19) Uani 1 1 d . . .
O2B O 0.6438(7) 0.5769(7) 0.93616(7) 0.0296(18) Uani 1 1 d . . .
O3B O 0.8410(8) 0.6405(8) 0.93709(8) 0.041(2) Uani 1 1 d . . .
O4B O 0.6526(7) 0.5246(7) 0.90338(7) 0.0311(19) Uani 1 1 d . . .
O5B O 0.7767(7) 0.5877(7) 0.88340(8) 0.038(2) Uani 1 1 d . . .
C1B C 0.7772(12) 0.7469(12) 0.91972(13) 0.041(3) Uani 1 1 d . . .
C2B C 0.7479(12) 0.6453(11) 0.93195(12) 0.029(3) Uani 1 1 d . . .
C3B C 0.8299(10) 0.7259(10) 0.90509(12) 0.030(3) Uani 1 1 d . . .
H3B1 H 0.9050 0.7286 0.9078 0.036 Uiso 1 1 calc R . .
H3B2 H 0.8490 0.7913 0.8978 0.036 Uiso 1 1 calc R . .
C4B C 0.7485(12) 0.6078(13) 0.89702(13) 0.037(3) Uani 1 1 d . . .
C5B C 0.8569(12) 0.8683(11) 0.92682(13) 0.040(3) Uani 1 1 d . . .
H5B1 H 0.8643 0.9300 0.9197 0.059 Uiso 1 1 calc R . .
H5B2 H 0.9354 0.8783 0.9288 0.059 Uiso 1 1 calc R . .
H5B3 H 0.8223 0.8746 0.9365 0.059 Uiso 1 1 calc R . .
O1C O 0.9237(8) 0.8231(8) 0.96730(9) 0.045(2) Uani 1 1 d . . .
O2C O 0.6391(7) 0.6376(7) 0.98539(8) 0.0336(19) Uani 1 1 d . . .
O3C O 0.7443(7) 0.6065(7) 0.96673(8) 0.0314(19) Uani 1 1 d . . .
O4C O 0.9292(7) 0.6463(8) 0.98840(8) 0.037(2) Uani 1 1 d . . .
O5C O 0.9901(8) 0.7282(8) 1.01131(9) 0.047(2) Uani 1 1 d . . .
C1C C 0.8381(10) 0.8013(12) 0.97960(12) 0.036(3) Uani 1 1 d . . .
C2C C 0.7291(13) 0.6684(12) 0.97709(12) 0.039(3) Uani 1 1 d . . .
C3C C 0.8956(12) 0.8100(11) 0.99577(12) 0.036(3) Uani 1 1 d . . .
H3C1 H 0.9608 0.8925 0.9972 0.044 Uiso 1 1 calc R . .
H3C2 H 0.8354 0.7944 1.0037 0.044 Uiso 1 1 calc R . .
C4C C 0.9447(11) 0.7278(10) 0.99863(12) 0.030(3) Uani 1 1 d . . .
C5C C 0.7926(13) 0.8885(12) 0.97814(14) 0.045(3) Uani 1 1 d . . .
H5C1 H 0.8597 0.9697 0.9783 0.068 Uiso 1 1 calc R . .
H5C2 H 0.7393 0.8771 0.9867 0.068 Uiso 1 1 calc R . .
H5C3 H 0.7497 0.8747 0.9684 0.068 Uiso 1 1 calc R . .
O1D O 0.6239(8) 0.2248(8) 0.96086(8) 0.041(2) Uani 1 1 d . . .
O2D O 0.8100(7) 0.4390(7) 0.96474(8) 0.034(2) Uani 1 1 d . . .
O3D O 0.8657(7) 0.3894(8) 0.98728(8) 0.041(2) Uani 1 1 d . . .
O4D O 0.5768(7) 0.3643(7) 0.98129(8) 0.0297(19) Uani 1 1 d . . .
O5D O 0.4824(8) 0.2652(9) 1.00216(9) 0.051(2) Uani 1 1 d . . .
C1D C 0.6925(11) 0.2362(11) 0.97481(12) 0.033(3) Uani 1 1 d . . .
C2D C 0.7992(11) 0.3656(12) 0.97565(12) 0.033(3) Uani 1 1 d . . .
C3D C 0.6068(12) 0.2030(12) 0.98940(12) 0.039(3) Uani 1 1 d . . .
H3D1 H 0.5426 0.1196 0.9885 0.046 Uiso 1 1 calc R . .
H3D2 H 0.6523 0.2104 0.9988 0.046 Uiso 1 1 calc R . .
C4D C 0.5533(11) 0.2811(12) 0.99076(13) 0.039(3) Uani 1 1 d . . .
C5D C 0.7414(15) 0.1474(14) 0.97484(15) 0.060(4) Uani 1 1 d . . .
H5D1 H 0.6766 0.0671 0.9727 0.090 Uiso 1 1 calc R . .
H5D2 H 0.7758 0.1491 0.9849 0.090 Uiso 1 1 calc R . .
H5D3 H 0.8024 0.1707 0.9669 0.090 Uiso 1 1 calc R . .
N1 N 1.1698(17) 0.8322(15) 0.9386(2) 0.045(5) Uani 0.50 1 d PDU . .
C1 C 0.7296(13) 0.9865(15) 0.89440(16) 0.036(4) Uani 1 1 d DU . .
O1 O 0.2899(10) 0.5601(11) 0.91306(13) 0.082(3) Uani 0.50 1 d PU . .
O2 O 0.7145(8) 0.3686(8) 0.93164(8) 0.046(2) Uani 1 1 d . . .
O3 O 0.9584(10) 0.5067(9) 0.93849(9) 0.064(3) Uani 1 1 d . . .
O4 O 1.1513(10) 0.8270(10) 0.97310(12) 0.077(3) Uani 1 1 d . . .
O5 O 1.1594(16) 0.7329(13) 0.94189(17) 0.043(4) Uani 0.50 1 d PDU . .
O6 O 1.0847(12) 0.8462(13) 0.94178(14) 0.043(4) Uani 0.50 1 d PDU . .
O7 O 1.2531(19) 0.906(2) 0.9300(3) 0.063(7) Uani 0.50 1 d PDU . .
O8 O 0.6527(11) 0.9260(11) 0.90509(13) 0.044(3) Uani 1 1 d D . .
O9 O 0.7051(13) 1.0494(13) 0.88547(16) 0.055(4) Uani 1 1 d DU . .
O10 O 0.8078(17) 0.9576(18) 0.89066(19) 0.060(5) Uani 1 1 d DU . .
O11 O 0.9222(14) 0.7370(15) 0.86111(16) 0.038(4) Uani 0.50 1 d PU . .
O12 O 1.0559(15) 1.0594(13) 0.96671(16) 0.039(4) Uani 0.50 1 d PU . .
O13 O 1.467(2) 0.9386(19) 0.9243(2) 0.078(6) Uani 0.50 1 d PU . .
O14 O 0.6970(19) 0.1436(18) 0.9321(2) 0.069(6) Uani 0.50 1 d PU . .
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O3A Nd1 O3A 145.5(4) . 10_666 ?
O3A Nd1 O1B 74.3(3) . 10_666 ?
O3A Nd1 O1B 102.1(3) 10_666 10_666 ?
O3A Nd1 O1B 102.1(3) . . ?
O3A Nd1 O1B 74.3(3) 10_666 . ?
O1B Nd1 O1B 168.0(3) 10_666 . ?
O3A Nd1 O2B 70.4(2) . . ?
O3A Nd1 O2B 129.6(3) 10_666 . ?
O1B Nd1 O2B 126.3(2) 10_666 . ?
O1B Nd1 O2B 60.9(2) . . ?
O3A Nd1 O2B 129.6(3) . 10_666 ?
O3A Nd1 O2B 70.4(2) 10_666 10_666 ?
O1B Nd1 O2B 60.9(2) 10_666 10_666 ?
O1B Nd1 O2B 126.3(2) . 10_666 ?
O2B Nd1 O2B 118.8(3) . 10_666 ?
O3A Nd1 O4B 73.5(2) . 10_666 ?
O3A Nd1 O4B 138.1(2) 10_666 10_666 ?
O1B Nd1 O4B 68.1(3) 10_666 10_666 ?
O1B Nd1 O4B 122.3(3) . 10_666 ?
O2B Nd1 O4B 63.9(3) . 10_666 ?
O2B Nd1 O4B 69.5(2) 10_666 10_666 ?
O3A Nd1 O4B 138.1(2) . . ?
O3A Nd1 O4B 73.5(2) 10_666 . ?
O1B Nd1 O4B 122.3(3) 10_666 . ?
O1B Nd1 O4B 68.1(3) . . ?
O2B Nd1 O4B 69.5(2) . . ?
O2B Nd1 O4B 63.9(3) 10_666 . ?
O4B Nd1 O4B 78.3(3) 10_666 . ?
O3A Nd1 O1 72.4(3) . 10_666 ?
O3A Nd1 O1 75.7(3) 10_666 10_666 ?
O1B Nd1 O1 105.2(3) 10_666 10_666 ?
O1B Nd1 O1 62.9(3) . 10_666 ?
O2B Nd1 O1 101.1(3) . 10_666 ?
O2B Nd1 O1 138.5(3) 10_666 10_666 ?
O4B Nd1 O1 145.8(3) 10_666 10_666 ?
O4B Nd1 O1 127.3(3) . 10_666 ?
O3A Nd1 O1 75.7(3) . . ?
O3A Nd1 O1 72.4(3) 10_666 . ?
O1B Nd1 O1 62.9(3) 10_666 . ?
O1B Nd1 O1 105.2(3) . . ?
O2B Nd1 O1 138.5(3) . . ?
O2B Nd1 O1 101.1(3) 10_666 . ?
O4B Nd1 O1 127.4(3) 10_666 . ?
O4B Nd1 O1 145.8(3) . . ?
O1 Nd1 O1 44.8(5) 10_666 . ?
O2C Nd2 O3D 78.2(3) . 8_567 ?
O2C Nd2 O1A 83.7(3) . . ?
O3D Nd2 O1A 71.5(3) 8_567 . ?
O2C Nd2 O4A 71.0(3) . 8_667 ?
O3D Nd2 O4A 78.0(3) 8_567 8_667 ?
O1A Nd2 O4A 143.7(3) . 8_667 ?
O2C Nd2 O4C 150.8(3) . 8_567 ?
O3D Nd2 O4C 73.7(3) 8_567 8_567 ?
O1A Nd2 O4C 80.0(3) . 8_567 ?
O4A Nd2 O4C 110.1(2) 8_667 8_567 ?
O2C Nd2 O4D 81.5(3) . . ?
O3D Nd2 O4D 150.6(3) 8_567 . ?
O1A Nd2 O4D 127.0(2) . . ?
O4A Nd2 O4D 75.4(2) 8_667 . ?
O4C Nd2 O4D 127.6(3) 8_567 . ?
O2C Nd2 O2A 70.2(3) . . ?
O3D Nd2 O2A 125.3(3) 8_567 . ?
O1A Nd2 O2A 61.8(2) . . ?
O4A Nd2 O2A 127.6(3) 8_667 . ?
O4C Nd2 O2A 120.9(3) 8_567 . ?
O4D Nd2 O2A 65.2(2) . . ?
O2C Nd2 O5C 145.6(2) . 8_567 ?
O3D Nd2 O5C 117.9(3) 8_567 8_567 ?
O1A Nd2 O5C 74.5(3) . 8_567 ?
O4A Nd2 O5C 139.2(3) 8_667 8_567 ?
O4C Nd2 O5C 50.1(2) 8_567 8_567 ?
O4D Nd2 O5C 90.7(3) . 8_567 ?
O2A Nd2 O5C 76.0(3) . 8_567 ?
O2C Nd2 O5D 122.9(3) . . ?
O3D Nd2 O5D 129.0(3) 8_567 . ?
O1A Nd2 O5D 146.7(3) . . ?
O4A Nd2 O5D 69.2(3) 8_667 . ?
O4C Nd2 O5D 82.1(3) 8_567 . ?
O4D Nd2 O5D 50.1(2) . . ?
O2A Nd2 O5D 105.6(2) . . ?
O5C Nd2 O5D 72.5(3) 8_567 . ?
O2C Nd2 O5A 110.7(3) . 8_667 ?
O3D Nd2 O5A 63.5(3) 8_567 8_667 ?
O1A Nd2 O5A 127.6(2) . 8_667 ?
O4A Nd2 O5A 47.0(2) 8_667 8_667 ?
O4C Nd2 O5A 63.2(2) 8_567 8_667 ?
O4D Nd2 O5A 105.2(2) . 8_667 ?
O2A Nd2 O5A 170.4(3) . 8_667 ?
O5C Nd2 O5A 103.8(3) 8_567 8_667 ?
O5D Nd2 O5A 65.6(3) . 8_667 ?
C4D Nd2 O5A 84.7(3) . 8_667 ?
C4C Nd2 O5A 83.8(3) 8_567 8_667 ?
O4D Nd3 O2 138.7(2) . . ?
O4D Nd3 O2B 136.0(2) . . ?
O2 Nd3 O2B 81.4(3) . . ?
O4D Nd3 O1D 68.5(3) . . ?
O2 Nd3 O1D 73.2(3) . . ?
O2B Nd3 O1D 154.6(2) . . ?
O4D Nd3 O5B 85.2(3) . 10_666 ?
O2 Nd3 O5B 95.9(3) . 10_666 ?
O2B Nd3 O5B 112.8(2) . 10_666 ?
O1D Nd3 O5B 69.6(3) . 10_666 ?
O4D Nd3 O3C 75.8(3) . . ?
O2 Nd3 O3C 113.2(3) . . ?
O2B Nd3 O3C 69.8(2) . . ?
O1D Nd3 O3C 121.3(3) . . ?
O5B Nd3 O3C 150.7(3) 10_666 . ?
O4D Nd3 O2D 74.4(2) . . ?
O2 Nd3 O2D 74.5(2) . . ?
O2B Nd3 O2D 112.2(3) . . ?
O1D Nd3 O2D 62.3(3) . . ?
O5B Nd3 O2D 131.7(3) 10_666 . ?
O3C Nd3 O2D 64.2(2) . . ?
O4D Nd3 O4B 133.1(3) . 10_666 ?
O2 Nd3 O4B 71.6(2) . 10_666 ?
O2B Nd3 O4B 64.7(2) . 10_666 ?
O1D Nd3 O4B 105.1(3) . 10_666 ?
O5B Nd3 O4B 51.6(2) 10_666 10_666 ?
O3C Nd3 O4B 132.9(2) . 10_666 ?
O2D Nd3 O4B 146.0(2) . 10_666 ?
O4D Nd3 O2A 67.3(2) . . ?
O2 Nd3 O2A 152.5(2) . . ?
O2B Nd3 O2A 78.8(2) . . ?
O1D Nd3 O2A 124.5(3) . . ?
O5B Nd3 O2A 74.8(3) 10_666 . ?
O3C Nd3 O2A 77.3(3) . . ?
O2D Nd3 O2A 131.0(2) . . ?
O4B Nd3 O2A 82.7(2) 10_666 . ?
O5A Nd4 O3B 141.8(3) 1_655 . ?
O5A Nd4 O4C 72.2(3) 1_655 . ?
O3B Nd4 O4C 133.0(3) . . ?
O5A Nd4 O1C 134.5(3) 1_655 . ?
O3B Nd4 O1C 83.7(3) . . ?
O4C Nd4 O1C 71.3(3) . . ?
O5A Nd4 O2D 73.8(3) 1_655 . ?
O3B Nd4 O2D 85.5(3) . . ?
O4C Nd4 O2D 74.7(3) . . ?
O1C Nd4 O2D 120.3(3) . . ?
O5A Nd4 O4 72.1(4) 1_655 . ?
O3B Nd4 O4 137.1(3) . . ?
O4C Nd4 O4 70.6(3) . . ?
O1C Nd4 O4 70.8(3) . . ?
O2D Nd4 O4 137.0(3) . . ?
O5A Nd4 O6 117.5(4) 1_655 . ?
O3B Nd4 O6 71.7(4) . . ?
O4C Nd4 O6 129.8(4) . . ?
O1C Nd4 O6 69.8(4) . . ?
O2D Nd4 O6 154.3(3) . . ?
O4 Nd4 O6 67.4(4) . . ?
O5A Nd4 O5 74.8(4) 1_655 . ?
O3B Nd4 O5 92.4(4) . . ?
O4C Nd4 O5 133.8(4) . . ?
O1C Nd4 O5 114.1(4) . . ?
O2D Nd4 O5 124.8(4) . . ?
O4 Nd4 O5 69.1(5) . . ?
O6 Nd4 O5 47.3(4) . . ?
O5A Nd4 O3 75.0(3) 1_655 . ?
O3B Nd4 O3 67.2(3) . . ?
O4C Nd4 O3 133.6(3) . . ?
O1C Nd4 O3 150.2(3) . . ?
O2D Nd4 O3 65.2(3) . . ?
O4 Nd4 O3 127.5(3) . . ?
O6 Nd4 O3 94.3(4) . . ?
O5 Nd4 O3 63.5(4) . . ?
O5A Nd4 O3C 125.7(3) 1_655 . ?
O3B Nd4 O3C 66.0(2) . . ?
O4C Nd4 O3C 67.1(2) . . ?
O1C Nd4 O3C 60.0(3) . . ?
O2D Nd4 O3C 62.1(3) . . ?
O4 Nd4 O3C 122.4(3) . . ?
O6 Nd4 O3C 115.9(4) . . ?
O5 Nd4 O3C 157.6(4) . . ?
O3 Nd4 O3C 109.9(3) . . ?
C1A O1A Nd2 128.5(6) . . ?
C2A O2A Nd3 126.4(6) . . ?
C2A O2A Nd2 124.0(7) . . ?
Nd3 O2A Nd2 108.2(3) . . ?
C2A O3A Nd1 152.1(8) . . ?
C4A O4A Nd2 106.8(8) . 8_567 ?
C4A O5A Nd4 168.3(8) . 1_455 ?
C4A O5A Nd2 85.2(7) . 8_567 ?
Nd4 O5A Nd2 106.4(3) 1_455 8_567 ?
O1A C1A C3A 111.1(9) . . ?
O1A C1A C2A 108.0(9) . . ?
C3A C1A C2A 108.9(9) . . ?
O1A C1A C5A 107.6(9) . . ?
C3A C1A C5A 112.6(10) . . ?
C2A C1A C5A 108.6(10) . . ?
O3A C2A O2A 128.2(11) . . ?
O3A C2A C1A 114.4(10) . . ?
O2A C2A C1A 117.2(9) . . ?
C1A C3A C4A 110.7(10) . . ?
C1A C3A H3A1 109.5 . . ?
C4A C3A H3A1 109.5 . . ?
C1A C3A H3A2 109.5 . . ?
C4A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 108.1 . . ?
O5A C4A O4A 120.6(12) . . ?
O5A C4A C3A 124.6(11) . . ?
O4A C4A C3A 114.2(12) . . ?
C1A C5A H5A1 109.5 . . ?
C1A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C1A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C1B O1B Nd1 119.6(7) . . ?
C2B O2B Nd3 116.1(7) . . ?
C2B O2B Nd1 118.2(6) . . ?
Nd3 O2B Nd1 115.0(3) . . ?
C2B O3B Nd4 146.6(6) . . ?
C4B O4B Nd1 132.5(7) . . ?
C4B O4B Nd3 94.3(6) . 10_666 ?
Nd1 O4B Nd3 113.0(3) . 10_666 ?
C4B O5B Nd3 96.0(8) . 10_666 ?
O1B C1B C5B 110.3(10) . . ?
O1B C1B C3B 109.0(9) . . ?
C5B C1B C3B 112.8(10) . . ?
O1B C1B C2B 103.4(10) . . ?
C5B C1B C2B 110.4(9) . . ?
C3B C1B C2B 110.4(10) . . ?
O2B C2B O3B 124.1(11) . . ?
O2B C2B C1B 120.9(11) . . ?
O3B C2B C1B 114.9(11) . . ?
C1B C3B C4B 114.3(10) . . ?
C1B C3B H3B1 108.7 . . ?
C4B C3B H3B1 108.7 . . ?
C1B C3B H3B2 108.7 . . ?
C4B C3B H3B2 108.7 . . ?
H3B1 C3B H3B2 107.6 . . ?
O4B C4B O5B 117.9(12) . . ?
O4B C4B C3B 122.5(9) . . ?
O5B C4B C3B 119.6(12) . . ?
C1B C5B H5B1 109.5 . . ?
C1B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C1B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C1C O1C Nd4 119.5(7) . . ?
C2C O2C Nd2 139.3(8) . . ?
C2C O3C Nd3 135.4(9) . . ?
C2C O3C Nd4 119.1(8) . . ?
Nd3 O3C Nd4 104.1(3) . . ?
C4C O4C Nd4 131.5(7) . . ?
C4C O4C Nd2 96.9(6) . 8_667 ?
Nd4 O4C Nd2 117.9(3) . 8_667 ?
C4C O5C Nd2 94.3(7) . 8_667 ?
O1C C1C C5C 109.6(10) . . ?
O1C C1C C3C 110.4(9) . . ?
C5C C1C C3C 111.7(10) . . ?
O1C C1C C2C 106.6(10) . . ?
C5C C1C C2C 109.1(11) . . ?
C3C C1C C2C 109.3(10) . . ?
O3C C2C O2C 127.6(13) . . ?
O3C C2C C1C 116.0(12) . . ?
O2C C2C C1C 116.4(10) . . ?
C4C C3C C1C 116.7(10) . . ?
C4C C3C H3C1 108.1 . . ?
C1C C3C H3C1 108.1 . . ?
C4C C3C H3C2 108.1 . . ?
C1C C3C H3C2 108.1 . . ?
H3C1 C3C H3C2 107.3 . . ?
O5C C4C O4C 118.6(11) . . ?
O5C C4C C3C 120.4(10) . . ?
O4C C4C C3C 120.6(9) . . ?
C1C C5C H5C1 109.5 . . ?
C1C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
C1C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
C1D O1D Nd3 115.1(7) . . ?
C2D O2D Nd3 115.1(7) . . ?
C2D O2D Nd4 132.8(8) . . ?
Nd3 O2D Nd4 105.6(3) . . ?
C2D O3D Nd2 148.1(9) . 8_667 ?
C4D O4D Nd3 140.2(8) . . ?
C4D O4D Nd2 98.2(7) . . ?
Nd3 O4D Nd2 116.0(3) . . ?
C4D O5D Nd2 92.7(8) . . ?
O1D C1D C2D 108.4(9) . . ?
O1D C1D C5D 112.1(10) . . ?
C2D C1D C5D 108.9(11) . . ?
O1D C1D C3D 108.7(9) . . ?
C2D C1D C3D 112.3(10) . . ?
C5D C1D C3D 106.5(10) . . ?
O2D C2D O3D 126.3(13) . . ?
O2D C2D C1D 118.0(10) . . ?
O3D C2D C1D 115.7(11) . . ?
C4D C3D C1D 112.2(10) . . ?
C4D C3D H3D1 109.2 . . ?
C1D C3D H3D1 109.2 . . ?
C4D C3D H3D2 109.2 . . ?
C1D C3D H3D2 109.2 . . ?
H3D1 C3D H3D2 107.9 . . ?
O4D C4D O5D 118.7(12) . . ?
O4D C4D C3D 122.2(11) . . ?
O5D C4D C3D 119.2(11) . . ?
C1D C5D H5D1 109.5 . . ?
C1D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
C1D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
O6 N1 O5 117.0(18) . . ?
O6 N1 O7 120.3(18) . . ?
O5 N1 O7 121.5(18) . . ?
O9 C1 O10 121.2(14) . . ?
O9 C1 O8 117.3(14) . . ?
O10 C1 O8 118.9(14) . . ?
N1 O5 Nd4 95.4(12) . . ?
N1 O6 Nd4 98.7(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O3A 2.433(6) . ?
Nd1 O3A 2.433(6) 10_666 ?
Nd1 O1B 2.510(8) 10_666 ?
Nd1 O1B 2.510(8) . ?
Nd1 O2B 2.534(7) . ?
Nd1 O2B 2.534(7) 10_666 ?
Nd1 O4B 2.537(7) 10_666 ?
Nd1 O4B 2.537(7) . ?
Nd1 O1 2.641(10) 10_666 ?
Nd1 O1 2.641(10) . ?
Nd2 O2C 2.375(9) . ?
Nd2 O3D 2.425(8) 8_567 ?
Nd2 O1A 2.432(7) . ?
Nd2 O4A 2.459(8) 8_667 ?
Nd2 O4C 2.513(8) 8_567 ?
Nd2 O4D 2.509(7) . ?
Nd2 O2A 2.600(6) . ?
Nd2 O5C 2.606(10) 8_567 ?
Nd2 O5D 2.609(9) . ?
Nd2 O5A 2.955(8) 8_667 ?
Nd3 O4D 2.413(7) . ?
Nd3 O2 2.476(8) . ?
Nd3 O2B 2.483(7) . ?
Nd3 O1D 2.498(8) . ?
Nd3 O5B 2.495(9) 10_666 ?
Nd3 O3C 2.491(8) . ?
Nd3 O2D 2.528(8) . ?
Nd3 O4B 2.536(7) 10_666 ?
Nd3 O2A 2.554(8) . ?
Nd3 Nd4 4.0392(11) . ?
Nd4 O5A 2.397(8) 1_655 ?
Nd4 O3B 2.414(8) . ?
Nd4 O4C 2.504(7) . ?
Nd4 O1C 2.498(9) . ?
Nd4 O2D 2.543(9) . ?
Nd4 O4 2.555(12) . ?
Nd4 O6 2.583(14) . ?
Nd4 O5 2.637(16) . ?
Nd4 O3 2.611(9) . ?
Nd4 O3C 2.629(8) . ?
O1A C1A 1.439(11) . ?
O2A C2A 1.261(13) . ?
O3A C2A 1.225(12) . ?
O4A C4A 1.311(13) . ?
O4A Nd2 2.459(8) 8_567 ?
O5A C4A 1.226(15) . ?
O5A Nd4 2.397(8) 1_455 ?
O5A Nd2 2.955(8) 8_567 ?
C1A C3A 1.511(16) . ?
C1A C2A 1.554(15) . ?
C1A C5A 1.558(17) . ?
C3A C4A 1.528(17) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C5A H5A1 0.9600 . ?
C5A H5A2 0.9600 . ?
C5A H5A3 0.9600 . ?
O1B C1B 1.464(14) . ?
O2B C2B 1.225(14) . ?
O3B C2B 1.297(14) . ?
O4B C4B 1.274(15) . ?
O4B Nd3 2.536(7) 10_666 ?
O5B C4B 1.280(12) . ?
O5B Nd3 2.495(8) 10_666 ?
C1B C5B 1.493(17) . ?
C1B C3B 1.505(15) . ?
C1B C2B 1.558(16) . ?
C3B C4B 1.505(17) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C5B H5B1 0.9600 . ?
C5B H5B2 0.9600 . ?
C5B H5B3 0.9600 . ?
O1C C1C 1.439(13) . ?
O2C C2C 1.236(14) . ?
O3C C2C 1.263(13) . ?
O4C C4C 1.295(12) . ?
O4C Nd2 2.513(7) 8_667 ?
O5C C4C 1.227(12) . ?
O5C Nd2 2.606(9) 8_667 ?
C1C C5C 1.498(18) . ?
C1C C3C 1.541(14) . ?
C1C C2C 1.583(19) . ?
C3C C4C 1.488(16) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C5C H5C1 0.9600 . ?
C5C H5C2 0.9600 . ?
C5C H5C3 0.9600 . ?
O1D C1D 1.441(12) . ?
O2D C2D 1.279(13) . ?
O3D C2D 1.242(12) . ?
O3D Nd2 2.426(8) 8_667 ?
O4D C4D 1.247(13) . ?
O5D C4D 1.274(13) . ?
C1D C2D 1.531(19) . ?
C1D C5D 1.546(17) . ?
C1D C3D 1.570(15) . ?
C3D C4D 1.469(17) . ?
C3D H3D1 0.9700 . ?
C3D H3D2 0.9700 . ?
C5D H5D1 0.9600 . ?
C5D H5D2 0.9600 . ?
C5D H5D3 0.9600 . ?
N1 O6 1.217(9) . ?
N1 O5 1.241(10) . ?
N1 O7 1.251(10) . ?
C1 O9 1.26(2) . ?
C1 O10 1.27(3) . ?
C1 O8 1.28(2) . ?
