#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:25:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179789 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008591.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_7008591
loop_
_publ_author_name
'Gunning, Noel S.'
'Cahill, Christopher L.'
_publ_section_title
;
 Novel coordination polymers and structural systematics in the
 hydrothermal M,M' trans-3(-3-pyridyl)acrylic acid system.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2788
_journal_page_last               2792
_journal_paper_doi               10.1039/b504862a
_journal_year                    2005
_chemical_formula_moiety         'Nd(C8 H6 N O2)3, H2O'
_chemical_formula_sum            'C24 H20 N3 Nd O7'
_chemical_formula_weight         606.67
_chemical_name_common            03069a
_chemical_name_systematic
;
?
;
_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                112.093(2)
_cell_angle_beta                 90.608(2)
_cell_angle_gamma                94.739(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2543(9)
_cell_length_b                   12.7228(18)
_cell_length_c                   15.635(2)
_cell_measurement_reflns_used    4092
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      2.75
_cell_measurement_theta_min      3.215
_cell_volume                     1147.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13714
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.313
_exptl_absorpt_correction_T_max  0.8366
_exptl_absorpt_correction_T_min  0.5955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5216
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0279
_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)+(0.0322P)²+0.0577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                4761
_reflns_number_total             5216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504862a.txt
_cod_data_source_block           03069a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.24544(2) 0.471636(12) 0.576807(9) 0.00990(6) Uani 1 1 d . . .
C1 C -0.0776(5) 0.2868(2) 0.4740(2) 0.0135(6) Uani 1 1 d . . .
O1 O 0.0754(3) 0.26989(18) 0.51861(15) 0.0200(5) Uani 1 1 d . . .
O2 O -0.0861(3) 0.38446(16) 0.46786(13) 0.0131(4) Uani 1 1 d . . .
C2 C -0.2511(5) 0.1960(3) 0.4280(2) 0.0193(6) Uani 1 1 d . . .
H2A H -0.3670 0.2135 0.3974 0.023 Uiso 1 1 calc R . .
C3 C -0.2532(5) 0.0917(3) 0.4272(2) 0.0183(6) Uani 1 1 d . . .
H3A H -0.1314 0.0745 0.4546 0.022 Uiso 1 1 calc R . .
C4 C -0.4268(5) 0.0002(3) 0.3879(2) 0.0180(6) Uani 1 1 d . . .
C5 C -0.4026(5) -0.1083(3) 0.3850(2) 0.0217(7) Uani 1 1 d . . .
H5A H -0.2687 -0.1223 0.4058 0.026 Uiso 1 1 calc R . .
N1 N -0.5578(5) -0.1945(2) 0.3544(2) 0.0238(6) Uani 1 1 d . . .
C6 C -0.7439(6) -0.1756(3) 0.3252(2) 0.0249(7) Uani 1 1 d . . .
H6A H -0.8549 -0.2363 0.3043 0.030 Uiso 1 1 calc R . .
C7 C -0.7840(6) -0.0712(3) 0.3237(3) 0.0278(8) Uani 1 1 d . . .
H7A H -0.9188 -0.0609 0.3008 0.033 Uiso 1 1 calc R . .
C8 C -0.6246(6) 0.0179(3) 0.3560(3) 0.0293(8) Uani 1 1 d . . .
H8A H -0.6494 0.0908 0.3565 0.035 Uiso 1 1 calc R . .
C9 C 0.0229(5) 0.4865(2) 0.7399(2) 0.0155(6) Uani 1 1 d . . .
O3 O 0.1966(3) 0.4413(2) 0.72716(15) 0.0225(5) Uani 1 1 d . . .
O4 O -0.0686(3) 0.50670(17) 0.67446(14) 0.0148(4) Uani 1 1 d . . .
C10 C -0.0723(5) 0.5214(3) 0.8317(2) 0.0199(6) Uani 1 1 d . . .
H10A H 0.0001 0.5087 0.8802 0.024 Uiso 1 1 calc R . .
C11 C -0.2555(5) 0.5699(3) 0.8485(2) 0.0177(6) Uani 1 1 d . . .
H11A H -0.3250 0.5790 0.7977 0.021 Uiso 1 1 calc R . .
C12 C -0.3624(5) 0.6107(3) 0.9360(2) 0.0176(6) Uani 1 1 d . . .
C13 C -0.5672(5) 0.6469(3) 0.9364(2) 0.0236(7) Uani 1 1 d . . .
H13A H -0.6267 0.6464 0.8801 0.028 Uiso 1 1 calc R . .
N2 N -0.6851(5) 0.6825(3) 1.0114(2) 0.0296(7) Uani 1 1 d . . .
C14 C -0.5964(6) 0.6828(3) 1.0890(2) 0.0317(8) Uani 1 1 d . . .
H14A H -0.6779 0.7069 1.1429 0.038 Uiso 1 1 calc R . .
C15 C -0.3938(6) 0.6505(3) 1.0970(2) 0.0275(8) Uani 1 1 d . . .
H15A H -0.3380 0.6532 1.1547 0.033 Uiso 1 1 calc R . .
C16 C -0.2744(5) 0.6141(3) 1.0190(2) 0.0224(7) Uani 1 1 d . . .
H16A H -0.1343 0.5917 1.0222 0.027 Uiso 1 1 calc R . .
C17 C 0.5811(5) 0.6569(2) 0.66075(19) 0.0123(5) Uani 1 1 d . . .
O5 O 0.4121(3) 0.64846(18) 0.70156(14) 0.0169(4) Uani 1 1 d . . .
O6 O 0.5961(3) 0.59332(16) 0.57552(13) 0.0131(4) Uani 1 1 d . . .
C18 C 0.7640(5) 0.7398(3) 0.7091(2) 0.0146(6) Uani 1 1 d . . .
H18A H 0.9013 0.7302 0.6833 0.017 Uiso 1 1 calc R . .
C19 C 0.7430(5) 0.8278(3) 0.7879(2) 0.0173(6) Uani 1 1 d . . .
H19A H 0.6051 0.8348 0.8133 0.021 Uiso 1 1 calc R . .
C20 C 0.9163(5) 0.9143(3) 0.8380(2) 0.0178(6) Uani 1 1 d . . .
C21 C 1.1315(5) 0.8930(3) 0.8302(2) 0.0269(8) Uani 1 1 d . . .
H21A H 1.1648 0.8192 0.7910 0.032 Uiso 1 1 calc R . .
N3 N 1.2940(4) 0.9702(3) 0.8743(2) 0.0343(8) Uani 1 1 d . . .
C22 C 1.2418(6) 1.0740(3) 0.9279(3) 0.0355(9) Uani 1 1 d . . .
H22A H 1.3553 1.1304 0.9592 0.043 Uiso 1 1 calc R . .
C23 C 1.0358(6) 1.1042(3) 0.9405(3) 0.0305(8) Uani 1 1 d . . .
H23A H 1.0082 1.1792 0.9793 0.037 Uiso 1 1 calc R . .
C24 C 0.8693(5) 1.0231(3) 0.8956(2) 0.0245(7) Uani 1 1 d . . .
H24A H 0.7246 1.0411 0.9038 0.029 Uiso 1 1 calc R . .
O7 O 0.5482(3) 0.38338(18) 0.60428(16) 0.0166(5) Uani 1 1 d D . .
H1O7 H 0.538(6) 0.334(2) 0.618(2) 0.020 Uiso 1 1 d D . .
H2O7 H 0.652(4) 0.418(3) 0.618(2) 0.020 Uiso 1 1 d D . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Nd1 O6 78.49(7) . 2_666 ?
O7 Nd1 O2 151.65(7) . 2_566 ?
O6 Nd1 O2 86.69(6) 2_666 2_566 ?
O7 Nd1 O4 123.58(7) . . ?
O6 Nd1 O4 151.22(7) 2_666 . ?
O2 Nd1 O4 79.49(7) 2_566 . ?
O7 Nd1 O5 85.71(7) . . ?
O6 Nd1 O5 118.84(7) 2_666 . ?
O2 Nd1 O5 80.44(7) 2_566 . ?
O4 Nd1 O5 83.78(7) . . ?
O7 Nd1 O1 82.03(7) . . ?
O6 Nd1 O1 82.82(7) 2_666 . ?
O2 Nd1 O1 120.21(7) 2_566 . ?
O4 Nd1 O1 82.57(7) . . ?
O5 Nd1 O1 152.36(7) . . ?
O7 Nd1 O3 71.72(7) . . ?
O6 Nd1 O3 146.75(7) 2_666 . ?
O2 Nd1 O3 126.52(7) 2_566 . ?
O4 Nd1 O3 52.10(6) . . ?
O5 Nd1 O3 73.83(7) . . ?
O1 Nd1 O3 78.82(7) . . ?
O7 Nd1 O2 129.87(7) . . ?
O6 Nd1 O2 77.99(6) 2_666 . ?
O2 Nd1 O2 68.67(7) 2_566 . ?
O4 Nd1 O2 73.50(6) . . ?
O5 Nd1 O2 144.23(7) . . ?
O1 Nd1 O2 51.55(6) . . ?
O3 Nd1 O2 110.32(7) . . ?
O7 Nd1 O6 70.16(7) . . ?
O6 Nd1 O6 67.77(7) 2_666 . ?
O2 Nd1 O6 81.92(6) 2_566 . ?
O4 Nd1 O6 133.67(6) . . ?
O5 Nd1 O6 51.34(6) . . ?
O1 Nd1 O6 142.57(7) . . ?
O3 Nd1 O6 113.66(7) . . ?
O2 Nd1 O6 135.81(6) . . ?
O7 Nd1 C9 97.61(8) . . ?
O6 Nd1 C9 165.23(8) 2_666 . ?
O2 Nd1 C9 102.33(8) 2_566 . ?
O4 Nd1 C9 26.50(7) . . ?
O5 Nd1 C9 74.64(7) . . ?
O1 Nd1 C9 82.53(8) . . ?
O3 Nd1 C9 25.90(8) . . ?
O2 Nd1 C9 94.27(7) . . ?
O6 Nd1 C9 124.63(7) . . ?
O7 Nd1 C17 74.57(8) . . ?
O6 Nd1 C17 93.87(7) 2_666 . ?
O2 Nd1 C17 82.57(7) 2_566 . ?
O4 Nd1 C17 109.04(7) . . ?
O5 Nd1 C17 25.44(7) . . ?
O1 Nd1 C17 156.54(7) . . ?
O3 Nd1 C17 92.18(8) . . ?
O2 Nd1 C17 150.38(7) . . ?
O6 Nd1 C17 26.10(7) . . ?
C9 Nd1 C17 98.83(8) . . ?
O7 Nd1 C1 106.25(8) . . ?
O6 Nd1 C1 80.50(7) 2_666 . ?
O2 Nd1 C1 94.79(7) 2_566 . ?
O4 Nd1 C1 75.69(7) . . ?
O5 Nd1 C1 159.45(8) . . ?
O1 Nd1 C1 25.43(7) . . ?
O3 Nd1 C1 93.77(8) . . ?
O2 Nd1 C1 26.17(7) . . ?
O6 Nd1 C1 148.22(7) . . ?
C9 Nd1 C1 87.04(8) . . ?
C17 Nd1 C1 173.94(7) . . ?
O1 C1 O2 120.3(3) . . ?
O1 C1 C2 121.1(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 Nd1 59.16(15) . . ?
O2 C1 Nd1 61.35(14) . . ?
C2 C1 Nd1 175.8(2) . . ?
C1 O1 Nd1 95.41(17) . . ?
C1 O2 Nd1 155.88(19) . 2_566 ?
C1 O2 Nd1 92.47(17) . . ?
Nd1 O2 Nd1 111.33(7) 2_566 . ?
C3 C2 C1 123.3(3) . . ?
C3 C2 H2A 118.4 . . ?
C1 C2 H2A 118.4 . . ?
C2 C3 C4 125.8(3) . . ?
C2 C3 H3A 117.1 . . ?
C4 C3 H3A 117.1 . . ?
C5 C4 C8 116.9(3) . . ?
C5 C4 C3 120.2(3) . . ?
C8 C4 C3 122.8(3) . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C6 N1 C5 118.4(3) . . ?
N1 C6 C7 122.8(3) . . ?
N1 C6 H6A 118.6 . . ?
C7 C6 H6A 118.6 . . ?
C6 C7 C8 118.7(3) . . ?
C6 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
C7 C8 C4 119.6(3) . . ?
C7 C8 H8A 120.2 . . ?
C4 C8 H8A 120.2 . . ?
O3 C9 O4 120.1(3) . . ?
O3 C9 C10 120.0(3) . . ?
O4 C9 C10 119.8(3) . . ?
O3 C9 Nd1 62.21(15) . . ?
O4 C9 Nd1 59.01(14) . . ?
C10 C9 Nd1 167.1(2) . . ?
C9 O3 Nd1 91.89(17) . . ?
C9 O4 Nd1 94.49(17) . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C10 C11 C12 127.4(3) . . ?
C10 C11 H11A 116.3 . . ?
C12 C11 H11A 116.3 . . ?
C16 C12 C13 117.7(3) . . ?
C16 C12 C11 124.1(3) . . ?
C13 C12 C11 118.2(3) . . ?
N2 C13 C12 124.1(3) . . ?
N2 C13 H13A 118.0 . . ?
C12 C13 H13A 118.0 . . ?
C14 N2 C13 116.3(3) . . ?
N2 C14 C15 124.6(3) . . ?
N2 C14 H14A 117.7 . . ?
C15 C14 H14A 117.7 . . ?
C16 C15 C14 118.3(3) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C15 C16 C12 119.0(3) . . ?
C15 C16 H16A 120.5 . . ?
C12 C16 H16A 120.5 . . ?
O5 C17 O6 120.0(3) . . ?
O5 C17 C18 121.1(3) . . ?
O6 C17 C18 118.8(3) . . ?
O5 C17 Nd1 58.34(15) . . ?
O6 C17 Nd1 62.41(14) . . ?
C18 C17 Nd1 171.7(2) . . ?
C17 O5 Nd1 96.22(17) . . ?
C17 O6 Nd1 156.28(18) . 2_666 ?
C17 O6 Nd1 91.49(16) . . ?
Nd1 O6 Nd1 112.23(7) 2_666 . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
C18 C19 C20 124.9(3) . . ?
C18 C19 H19A 117.6 . . ?
C20 C19 H19A 117.6 . . ?
C21 C20 C24 117.5(3) . . ?
C21 C20 C19 122.3(3) . . ?
C24 C20 C19 120.2(3) . . ?
N3 C21 C20 123.9(3) . . ?
N3 C21 H21A 118.0 . . ?
C20 C21 H21A 118.0 . . ?
C21 N3 C22 116.6(3) . . ?
N3 C22 C23 124.3(3) . . ?
N3 C22 H22A 117.8 . . ?
C23 C22 H22A 117.8 . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 H23A 120.7 . . ?
C24 C23 H23A 120.7 . . ?
C23 C24 C20 119.1(3) . . ?
C23 C24 H24A 120.4 . . ?
C20 C24 H24A 120.4 . . ?
Nd1 O7 H1O7 123(3) . . ?
Nd1 O7 H2O7 118(3) . . ?
H1O7 O7 H2O7 114(4) . . ?
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 O7 2.393(2) . ?
Nd1 O6 2.4582(19) 2_666 ?
Nd1 O2 2.4661(19) 2_566 ?
Nd1 O4 2.466(2) . ?
Nd1 O5 2.494(2) . ?
Nd1 O1 2.514(2) . ?
Nd1 O3 2.539(2) . ?
Nd1 O2 2.560(2) . ?
Nd1 O6 2.5825(19) . ?
Nd1 C9 2.868(3) . ?
Nd1 C17 2.913(3) . ?
Nd1 C1 2.915(3) . ?
C1 O1 1.257(4) . ?
C1 O2 1.287(3) . ?
C1 C2 1.477(4) . ?
O2 Nd1 2.4661(19) 2_566 ?
C2 C3 1.322(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.467(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(4) . ?
C4 C8 1.395(5) . ?
C5 N1 1.339(4) . ?
C5 H5A 0.9500 . ?
N1 C6 1.319(4) . ?
C6 C7 1.380(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.380(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 O3 1.254(4) . ?
C9 O4 1.284(4) . ?
C9 C10 1.482(4) . ?
C10 C11 1.328(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.460(4) . ?
C11 H11A 0.9500 . ?
C12 C16 1.389(4) . ?
C12 C13 1.396(4) . ?
C13 N2 1.341(4) . ?
C13 H13A 0.9500 . ?
N2 C14 1.328(5) . ?
C14 C15 1.383(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 O5 1.259(3) . ?
C17 O6 1.282(3) . ?
C17 C18 1.475(4) . ?
O6 Nd1 2.4582(19) 2_666 ?
C18 C19 1.333(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.462(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.393(4) . ?
C20 C24 1.396(4) . ?
C21 N3 1.336(4) . ?
C21 H21A 0.9500 . ?
N3 C22 1.341(5) . ?
C22 C23 1.370(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.380(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
O7 H1O7 0.73(2) . ?
O7 H2O7 0.73(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H1O7 N1 0.73(2) 1.99(2) 2.718(3) 170(4) 2_556
O7 H2O7 O4 0.73(2) 2.00(2) 2.728(3) 171(4) 1_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Nd1 C1 O1 18.30(19) . . . . ?
O6 Nd1 C1 O1 93.26(18) 2_666 . . . ?
O2 Nd1 C1 O1 179.09(17) 2_566 . . . ?
O4 Nd1 C1 O1 -103.04(18) . . . . ?
O5 Nd1 C1 O1 -105.5(3) . . . . ?
O3 Nd1 C1 O1 -53.75(18) . . . . ?
O2 Nd1 C1 O1 175.3(3) . . . . ?
O6 Nd1 C1 O1 96.7(2) . . . . ?
C9 Nd1 C1 O1 -78.78(18) . . . . ?
C17 Nd1 C1 O1 115.2(7) . . . . ?
O7 Nd1 C1 O2 -157.03(15) . . . . ?
O6 Nd1 C1 O2 -82.07(16) 2_666 . . . ?
O2 Nd1 C1 O2 3.77(19) 2_566 . . . ?
O4 Nd1 C1 O2 81.63(16) . . . . ?
O5 Nd1 C1 O2 79.2(3) . . . . ?
O1 Nd1 C1 O2 -175.3(3) . . . . ?
O3 Nd1 C1 O2 130.93(16) . . . . ?
O6 Nd1 C1 O2 -78.6(2) . . . . ?
C9 Nd1 C1 O2 105.90(16) . . . . ?
C17 Nd1 C1 O2 -60.1(7) . . . . ?
O7 Nd1 C1 C2 113(3) . . . . ?
O6 Nd1 C1 C2 -172(3) 2_666 . . . ?
O2 Nd1 C1 C2 -86(3) 2_566 . . . ?
O4 Nd1 C1 C2 -8(3) . . . . ?
O5 Nd1 C1 C2 -10(3) . . . . ?
O1 Nd1 C1 C2 95(3) . . . . ?
O3 Nd1 C1 C2 41(3) . . . . ?
O2 Nd1 C1 C2 -90(3) . . . . ?
O6 Nd1 C1 C2 -168(3) . . . . ?
C9 Nd1 C1 C2 16(3) . . . . ?
C17 Nd1 C1 C2 -150(3) . . . . ?
O2 C1 O1 Nd1 4.8(3) . . . . ?
C2 C1 O1 Nd1 -175.1(2) . . . . ?
O7 Nd1 O1 C1 -162.28(19) . . . . ?
O6 Nd1 O1 C1 -82.97(18) 2_666 . . . ?
O2 Nd1 O1 C1 -1.0(2) 2_566 . . . ?
O4 Nd1 O1 C1 72.17(18) . . . . ?
O5 Nd1 O1 C1 133.18(19) . . . . ?
O3 Nd1 O1 C1 124.89(18) . . . . ?
O2 Nd1 O1 C1 -2.63(16) . . . . ?
O6 Nd1 O1 C1 -120.61(18) . . . . ?
C9 Nd1 O1 C1 98.90(18) . . . . ?
C17 Nd1 O1 C1 -166.12(18) . . . . ?
O1 C1 O2 Nd1 -175.4(3) . . . 2_566 ?
C2 C1 O2 Nd1 4.4(6) . . . 2_566 ?
Nd1 C1 O2 Nd1 -170.8(5) . . . 2_566 ?
O1 C1 O2 Nd1 -4.7(3) . . . . ?
C2 C1 O2 Nd1 175.2(2) . . . . ?
O7 Nd1 O2 C1 29.22(19) . . . . ?
O6 Nd1 O2 C1 92.90(16) 2_666 . . . ?
O2 Nd1 O2 C1 -176.0(2) 2_566 . . . ?
O4 Nd1 O2 C1 -91.05(16) . . . . ?
O5 Nd1 O2 C1 -143.85(16) . . . . ?
O1 Nd1 O2 C1 2.56(15) . . . . ?
O3 Nd1 O2 C1 -53.51(17) . . . . ?
O6 Nd1 O2 C1 132.20(16) . . . . ?
C9 Nd1 O2 C1 -74.39(16) . . . . ?
C17 Nd1 O2 C1 169.33(16) . . . . ?
O7 Nd1 O2 Nd1 -154.81(8) . . . 2_566 ?
O6 Nd1 O2 Nd1 -91.13(8) 2_666 . . 2_566 ?
O2 Nd1 O2 Nd1 0.0 2_566 . . 2_566 ?
O4 Nd1 O2 Nd1 84.92(8) . . . 2_566 ?
O5 Nd1 O2 Nd1 32.12(14) . . . 2_566 ?
O1 Nd1 O2 Nd1 178.53(12) . . . 2_566 ?
O3 Nd1 O2 Nd1 122.46(8) . . . 2_566 ?
O6 Nd1 O2 Nd1 -51.83(12) . . . 2_566 ?
C9 Nd1 O2 Nd1 101.58(9) . . . 2_566 ?
C17 Nd1 O2 Nd1 -14.70(18) . . . 2_566 ?
C1 Nd1 O2 Nd1 176.0(2) . . . 2_566 ?
O1 C1 C2 C3 -2.8(5) . . . . ?
O2 C1 C2 C3 177.4(3) . . . . ?
Nd1 C1 C2 C3 -95(3) . . . . ?
C1 C2 C3 C4 175.9(3) . . . . ?
C2 C3 C4 C5 174.9(3) . . . . ?
C2 C3 C4 C8 -8.1(5) . . . . ?
C8 C4 C5 N1 -0.6(5) . . . . ?
C3 C4 C5 N1 176.5(3) . . . . ?
C4 C5 N1 C6 0.1(5) . . . . ?
C5 N1 C6 C7 0.9(5) . . . . ?
N1 C6 C7 C8 -1.5(6) . . . . ?
C6 C7 C8 C4 1.0(6) . . . . ?
C5 C4 C8 C7 0.0(5) . . . . ?
C3 C4 C8 C7 -177.1(3) . . . . ?
O7 Nd1 C9 O3 -1.12(19) . . . . ?
O6 Nd1 C9 O3 72.5(4) 2_666 . . . ?
O2 Nd1 C9 O3 -160.85(17) 2_566 . . . ?
O4 Nd1 C9 O3 168.1(3) . . . . ?
O5 Nd1 C9 O3 -84.52(18) . . . . ?
O1 Nd1 C9 O3 79.76(18) . . . . ?
O2 Nd1 C9 O3 130.07(18) . . . . ?
O6 Nd1 C9 O3 -72.22(19) . . . . ?
C17 Nd1 C9 O3 -76.58(18) . . . . ?
C1 Nd1 C9 O3 104.89(18) . . . . ?
O7 Nd1 C9 O4 -169.19(16) . . . . ?
O6 Nd1 C9 O4 -95.6(3) 2_666 . . . ?
O2 Nd1 C9 O4 31.08(17) 2_566 . . . ?
O5 Nd1 C9 O4 107.41(17) . . . . ?
O1 Nd1 C9 O4 -88.31(16) . . . . ?
O3 Nd1 C9 O4 -168.1(3) . . . . ?
O2 Nd1 C9 O4 -38.00(16) . . . . ?
O6 Nd1 C9 O4 119.71(16) . . . . ?
C17 Nd1 C9 O4 115.35(16) . . . . ?
C1 Nd1 C9 O4 -63.18(17) . . . . ?
O7 Nd1 C9 C10 102.2(10) . . . . ?
O6 Nd1 C9 C10 175.8(8) 2_666 . . . ?
O2 Nd1 C9 C10 -57.5(10) 2_566 . . . ?
O4 Nd1 C9 C10 -88.6(10) . . . . ?
O5 Nd1 C9 C10 18.8(9) . . . . ?
O1 Nd1 C9 C10 -176.9(10) . . . . ?
O3 Nd1 C9 C10 103.4(10) . . . . ?
O2 Nd1 C9 C10 -126.6(10) . . . . ?
O6 Nd1 C9 C10 31.1(10) . . . . ?
C17 Nd1 C9 C10 26.8(10) . . . . ?
C1 Nd1 C9 C10 -151.7(10) . . . . ?
O4 C9 O3 Nd1 11.8(3) . . . . ?
C10 C9 O3 Nd1 -165.5(2) . . . . ?
O7 Nd1 O3 C9 178.84(19) . . . . ?
O6 Nd1 O3 C9 -153.68(17) 2_666 . . . ?
O2 Nd1 O3 C9 23.5(2) 2_566 . . . ?
O4 Nd1 O3 C9 -6.71(16) . . . . ?
O5 Nd1 O3 C9 88.04(18) . . . . ?
O1 Nd1 O3 C9 -95.95(18) . . . . ?
O2 Nd1 O3 C9 -54.47(19) . . . . ?
O6 Nd1 O3 C9 121.19(17) . . . . ?
C17 Nd1 O3 C9 105.88(18) . . . . ?
C1 Nd1 O3 C9 -75.29(18) . . . . ?
O3 C9 O4 Nd1 -12.2(3) . . . . ?
C10 C9 O4 Nd1 165.1(2) . . . . ?
O7 Nd1 O4 C9 12.90(19) . . . . ?
O6 Nd1 O4 C9 148.21(17) 2_666 . . . ?
O2 Nd1 O4 C9 -149.14(17) 2_566 . . . ?
O5 Nd1 O4 C9 -67.75(17) . . . . ?
O1 Nd1 O4 C9 88.16(17) . . . . ?
O3 Nd1 O4 C9 6.57(16) . . . . ?
O2 Nd1 O4 C9 140.18(17) . . . . ?
O6 Nd1 O4 C9 -81.14(18) . . . . ?
C17 Nd1 O4 C9 -70.85(17) . . . . ?
C1 Nd1 O4 C9 113.11(17) . . . . ?
O3 C9 C10 C11 179.8(3) . . . . ?
O4 C9 C10 C11 2.5(5) . . . . ?
Nd1 C9 C10 C11 83.5(10) . . . . ?
C9 C10 C11 C12 -178.2(3) . . . . ?
C10 C11 C12 C16 6.3(5) . . . . ?
C10 C11 C12 C13 -172.6(3) . . . . ?
C16 C12 C13 N2 -1.4(5) . . . . ?
C11 C12 C13 N2 177.6(3) . . . . ?
C12 C13 N2 C14 0.4(5) . . . . ?
C13 N2 C14 C15 0.7(5) . . . . ?
N2 C14 C15 C16 -0.7(6) . . . . ?
C14 C15 C16 C12 -0.4(5) . . . . ?
C13 C12 C16 C15 1.3(5) . . . . ?
C11 C12 C16 C15 -177.6(3) . . . . ?
O7 Nd1 C17 O5 -113.57(18) . . . . ?
O6 Nd1 C17 O5 169.50(17) 2_666 . . . ?
O2 Nd1 C17 O5 83.34(17) 2_566 . . . ?
O4 Nd1 C17 O5 7.20(18) . . . . ?
O1 Nd1 C17 O5 -109.6(2) . . . . ?
O3 Nd1 C17 O5 -43.22(17) . . . . ?
O2 Nd1 C17 O5 97.1(2) . . . . ?
O6 Nd1 C17 O5 170.1(3) . . . . ?
C9 Nd1 C17 O5 -18.05(18) . . . . ?
C1 Nd1 C17 O5 147.8(6) . . . . ?
O7 Nd1 C17 O6 76.30(16) . . . . ?
O6 Nd1 C17 O6 -0.63(18) 2_666 . . . ?
O2 Nd1 C17 O6 -86.79(15) 2_566 . . . ?
O4 Nd1 C17 O6 -162.93(14) . . . . ?
O5 Nd1 C17 O6 -170.1(3) . . . . ?
O1 Nd1 C17 O6 80.2(2) . . . . ?
O3 Nd1 C17 O6 146.65(15) . . . . ?
O2 Nd1 C17 O6 -73.0(2) . . . . ?
C9 Nd1 C17 O6 171.82(15) . . . . ?
C1 Nd1 C17 O6 -22.3(8) . . . . ?
O7 Nd1 C17 C18 -24.6(14) . . . . ?
O6 Nd1 C17 C18 -101.5(14) 2_666 . . . ?
O2 Nd1 C17 C18 172.3(14) 2_566 . . . ?
O4 Nd1 C17 C18 96.2(14) . . . . ?
O5 Nd1 C17 C18 89.0(14) . . . . ?
O1 Nd1 C17 C18 -20.6(15) . . . . ?
O3 Nd1 C17 C18 45.8(14) . . . . ?
O2 Nd1 C17 C18 -173.9(13) . . . . ?
O6 Nd1 C17 C18 -100.9(14) . . . . ?
C9 Nd1 C17 C18 70.9(14) . . . . ?
C1 Nd1 C17 C18 -123.2(14) . . . . ?
O6 C17 O5 Nd1 10.1(3) . . . . ?
C18 C17 O5 Nd1 -170.3(2) . . . . ?
O7 Nd1 O5 C17 62.37(17) . . . . ?
O6 Nd1 O5 C17 -11.98(19) 2_666 . . . ?
O2 Nd1 O5 C17 -92.81(17) 2_566 . . . ?
O4 Nd1 O5 C17 -173.16(18) . . . . ?
O1 Nd1 O5 C17 126.09(19) . . . . ?
O3 Nd1 O5 C17 134.56(18) . . . . ?
O2 Nd1 O5 C17 -122.95(17) . . . . ?
O6 Nd1 O5 C17 -5.54(15) . . . . ?
C9 Nd1 O5 C17 161.48(19) . . . . ?
C1 Nd1 O5 C17 -170.8(2) . . . . ?
O5 C17 O6 Nd1 168.7(3) . . . 2_666 ?
C18 C17 O6 Nd1 -10.9(6) . . . 2_666 ?
Nd1 C17 O6 Nd1 178.4(5) . . . 2_666 ?
O5 C17 O6 Nd1 -9.7(3) . . . . ?
C18 C17 O6 Nd1 170.7(2) . . . . ?
O7 Nd1 O6 C17 -95.37(16) . . . . ?
O6 Nd1 O6 C17 179.3(2) 2_666 . . . ?
O2 Nd1 O6 C17 89.60(16) 2_566 . . . ?
O4 Nd1 O6 C17 22.56(19) . . . . ?
O5 Nd1 O6 C17 5.41(15) . . . . ?
O1 Nd1 O6 C17 -139.80(16) . . . . ?
O3 Nd1 O6 C17 -36.85(17) . . . . ?
O2 Nd1 O6 C17 137.30(15) . . . . ?
C9 Nd1 O6 C17 -9.84(18) . . . . ?
C1 Nd1 O6 C17 175.64(15) . . . . ?
O7 Nd1 O6 Nd1 85.32(9) . . . 2_666 ?
O6 Nd1 O6 Nd1 0.0 2_666 . . 2_666 ?
O2 Nd1 O6 Nd1 -89.72(8) 2_566 . . 2_666 ?
O4 Nd1 O6 Nd1 -156.76(7) . . . 2_666 ?
O5 Nd1 O6 Nd1 -173.91(12) . . . 2_666 ?
O1 Nd1 O6 Nd1 40.88(14) . . . 2_666 ?
O3 Nd1 O6 Nd1 143.83(8) . . . 2_666 ?
O2 Nd1 O6 Nd1 -42.02(12) . . . 2_666 ?
C9 Nd1 O6 Nd1 170.84(8) . . . 2_666 ?
C17 Nd1 O6 Nd1 -179.3(2) . . . 2_666 ?
C1 Nd1 O6 Nd1 -3.67(17) . . . 2_666 ?
O5 C17 C18 C19 -17.7(4) . . . . ?
O6 C17 C18 C19 161.9(3) . . . . ?
Nd1 C17 C18 C19 -101.6(14) . . . . ?
C17 C18 C19 C20 -178.5(3) . . . . ?
C18 C19 C20 C21 -25.1(5) . . . . ?
C18 C19 C20 C24 154.3(3) . . . . ?
C24 C20 C21 N3 0.1(6) . . . . ?
C19 C20 C21 N3 179.5(3) . . . . ?
C20 C21 N3 C22 -0.9(6) . . . . ?
C21 N3 C22 C23 0.9(6) . . . . ?
N3 C22 C23 C24 0.1(7) . . . . ?
C22 C23 C24 C20 -1.0(6) . . . . ?
C21 C20 C24 C23 0.9(5) . . . . ?
C19 C20 C24 C23 -178.5(3) . . . . ?
