#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/29/2232989.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_2232989
loop_
_publ_author_name
'Guo, Jing-Ke'
'Wen, Yi-Hang'
_publ_section_title
;
 Tetrakis[μ-3-(3-hydroxyphenyl)propenoato]bis{aqua(2,2'-bipyridine)[3-(3-hydroxyphenyl)propenoato]neodymium(III)}
 2,2'-bipyridine disolvate dihydrate
;
_journal_coeditor_code           WM2552
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1907
_journal_page_last               m1908
_journal_paper_doi               10.1107/S1600536811050707
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Nd2 (C9 H7 O3)6 (C10 H8 N2)2], 2C10 H8 N2, 2H2 O'
_chemical_formula_moiety         'C74 H58 N4 Nd2 O18, 2(C10 H8 N2), 2(H2 O)'
_chemical_formula_sum            'C94 H78 N8 Nd2 O20'
_chemical_formula_weight         1928.12
_chemical_name_systematic
'Tetrakis[μ-3-(3-hydroxyphenyl)propenoato]bis{aqua(2,2'-bipyridine)[3-(3-hydroxyphenyl)propenoato]neodymium(III)} 2,2'-bipyridine disolvate dihydrate'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.2740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7333(2)
_cell_length_b                   28.9077(5)
_cell_length_c                   14.3276(3)
_cell_measurement_reflns_used    3747
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      1.41
_cell_volume                     4221.30(14)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36893
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.652
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9735
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_gt           0.0452
_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)+(0.0225P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                6140
_reflns_number_total             9735
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2552.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232989
_cod_database_fobs_code          2232989
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_symmetry_multiplicity
Nd Nd1 0.831518(18) 0.015918(7) 0.397023(15) 0.02703(7) Uani d U 1 1
N N1 0.6264(3) 0.07010(11) 0.3784(2) 0.0384(8) Uani d . 1 1
N N2 0.7276(3) 0.06032(11) 0.2317(2) 0.0341(8) Uani d . 1 1
N N3 1.0336(4) 0.19224(15) 0.6936(3) 0.0627(11) Uani d . 1 1
N N4 0.9520(4) 0.30801(15) 0.6957(3) 0.0653(12) Uani d . 1 1
O O1 0.7649(2) -0.04827(9) 0.27042(19) 0.0390(7) Uani d . 1 1
O O1W 0.8072(4) 0.18385(12) 0.3349(3) 0.0835(12) Uani d D 1 1
H H1WA 0.845(5) 0.1579(12) 0.358(4) 0.125 Uiso d D 1 1
H H1WB 0.841(5) 0.1884(19) 0.288(3) 0.125 Uiso d D 1 1
O O2 0.6300(3) -0.03295(10) 0.3539(2) 0.0475(8) Uani d . 1 1
O O3 0.3636(3) -0.25709(12) 0.1387(3) 0.0891(13) Uani d D 1 1
H H3 0.290(3) -0.2761(15) 0.138(4) 0.107 Uiso d D 1 1
O O4 0.8074(2) 0.01453(9) 0.55653(19) 0.0407(7) Uani d . 1 1
O O5 0.9911(2) -0.00966(9) 0.67152(18) 0.0362(7) Uani d . 1 1
O O6 0.8780(3) -0.06697(11) 1.1306(2) 0.0553(9) Uani d D 1 1
H H6 0.837(4) -0.0650(14) 1.179(2) 0.066 Uiso d D 1 1
O O7 1.0478(2) 0.05061(8) 0.52033(18) 0.0313(6) Uani d U 1 1
O O8 0.9189(2) 0.09865(8) 0.4161(2) 0.0389(7) Uani d . 1 1
O O9 1.2759(3) 0.30599(12) 0.3496(3) 0.0791(11) Uani d D 1 1
H H9 1.196(3) 0.3049(17) 0.296(3) 0.095 Uiso d D 1 1
C C1 1.2941(5) 0.27173(16) 0.4170(4) 0.0547(13) Uani d . 1 1
C C2 1.2018(4) 0.23699(13) 0.4114(3) 0.0436(11) Uani d . 1 1
H H2A 1.1224 0.2376 0.3608 0.052 Uiso calc R 1 1
C C3 1.2264(4) 0.20148(13) 0.4801(3) 0.0376(10) Uani d . 1 1
C C4 1.3427(4) 0.20126(15) 0.5574(3) 0.0461(11) Uani d . 1 1
H H4A 1.3602 0.1778 0.6041 0.055 Uiso calc R 1 1
C C5 1.4324(5) 0.23641(17) 0.5640(4) 0.0648(15) Uani d . 1 1
H H5A 1.5093 0.2370 0.6169 0.078 Uiso calc R 1 1
C C6 1.4101(5) 0.27068(17) 0.4937(4) 0.0640(15) Uani d . 1 1
H H6A 1.4737 0.2932 0.4980 0.077 Uiso calc R 1 1
C C7 1.1278(4) 0.16482(14) 0.4648(3) 0.0395(10) Uani d . 1 1
H H7A 1.0478 0.1713 0.4177 0.047 Uiso calc R 1 1
C C8 1.1346(4) 0.12442(13) 0.5070(3) 0.0375(10) Uani d . 1 1
H H8A 1.2111 0.1168 0.5568 0.045 Uiso calc R 1 1
C C9 1.0275(4) 0.09037(13) 0.4796(3) 0.0322(9) Uani d . 1 1
C C10 0.3132(5) -0.21370(16) 0.1416(4) 0.0548(13) Uani d . 1 1
C C11 0.4023(4) -0.17935(15) 0.1817(3) 0.0472(12) Uani d . 1 1
H H11A 0.4917 -0.1857 0.2021 0.057 Uiso calc R 1 1
C C12 0.3574(4) -0.13491(15) 0.1914(3) 0.0407(10) Uani d . 1 1
C C13 0.2243(4) -0.12596(16) 0.1601(3) 0.0529(12) Uani d . 1 1
H H13A 0.1942 -0.0965 0.1678 0.063 Uiso calc R 1 1
C C14 0.1352(5) -0.16042(18) 0.1175(4) 0.0609(14) Uani d . 1 1
H H14A 0.0459 -0.1539 0.0947 0.073 Uiso calc R 1 1
C C15 0.1795(4) -0.20420(18) 0.1091(3) 0.0616(14) Uani d . 1 1
H H15A 0.1199 -0.2276 0.0815 0.074 Uiso calc R 1 1
C C16 0.4520(4) -0.09847(14) 0.2386(3) 0.0440(11) Uani d . 1 1
H H16A 0.4213 -0.0750 0.2701 0.053 Uiso calc R 1 1
C C17 0.5764(4) -0.09551(13) 0.2408(3) 0.0393(10) Uani d . 1 1
H H17A 0.6112 -0.1183 0.2105 0.047 Uiso calc R 1 1
C C18 0.6605(4) -0.05660(13) 0.2908(3) 0.0337(9) Uani d . 1 1
C C19 0.7990(4) -0.05164(14) 1.0418(3) 0.0391(10) Uani d . 1 1
C C20 0.8559(4) -0.04089(14) 0.9707(3) 0.0385(10) Uani d . 1 1
H H20A 0.9461 -0.0443 0.9849 0.046 Uiso calc R 1 1
C C21 0.7824(4) -0.02509(13) 0.8783(3) 0.0338(10) Uani d . 1 1
C C22 0.6472(4) -0.01986(14) 0.8582(3) 0.0421(11) Uani d . 1 1
H H22A 0.5954 -0.0096 0.7967 0.050 Uiso calc R 1 1
C C23 0.5911(4) -0.03002(15) 0.9300(3) 0.0500(12) Uani d . 1 1
H H23A 0.5014 -0.0256 0.9171 0.060 Uiso calc R 1 1
C C24 0.6654(4) -0.04660(15) 1.0208(3) 0.0455(11) Uani d . 1 1
H H24A 0.6253 -0.0543 1.0676 0.055 Uiso calc R 1 1
C C25 0.8479(4) -0.01611(13) 0.8042(3) 0.0358(9) Uani d . 1 1
H H25A 0.9390 -0.0175 0.8263 0.043 Uiso calc R 1 1
C C26 0.7942(4) -0.00642(13) 0.7111(3) 0.0371(10) Uani d . 1 1
H H26A 0.7035 -0.0034 0.6871 0.045 Uiso calc R 1 1
C C27 0.8703(4) 0.00003(13) 0.6416(3) 0.0334(10) Uani d . 1 1
C C28 0.7741(4) 0.05261(14) 0.1567(3) 0.0401(10) Uani d . 1 1
H H28A 0.8311 0.0279 0.1615 0.048 Uiso calc R 1 1
C C29 0.7424(4) 0.07910(16) 0.0735(3) 0.0563(13) Uani d . 1 1
H H29A 0.7740 0.0716 0.0219 0.068 Uiso calc R 1 1
C C30 0.6637(5) 0.11667(18) 0.0676(4) 0.0704(16) Uani d . 1 1
H H30A 0.6431 0.1361 0.0132 0.084 Uiso calc R 1 1
C C31 0.6153(5) 0.12521(16) 0.1442(4) 0.0640(15) Uani d . 1 1
H H31A 0.5615 0.1507 0.1416 0.077 Uiso calc R 1 1
C C32 0.6458(4) 0.09633(14) 0.2249(3) 0.0393(10) Uani d . 1 1
C C33 0.5880(4) 0.10092(15) 0.3063(3) 0.0433(11) Uani d . 1 1
C C34 0.4948(5) 0.13386(18) 0.3052(4) 0.0732(16) Uani d . 1 1
H H34A 0.4721 0.1562 0.2560 0.088 Uiso calc R 1 1
C C35 0.4354(5) 0.1334(2) 0.3779(4) 0.088(2) Uani d . 1 1
H H35A 0.3727 0.1555 0.3783 0.106 Uiso calc R 1 1
C C36 0.4694(5) 0.10040(19) 0.4486(4) 0.0692(15) Uani d . 1 1
H H36A 0.4280 0.0986 0.4966 0.083 Uiso calc R 1 1
C C37 0.5658(4) 0.07005(16) 0.4474(3) 0.0507(12) Uani d . 1 1
H H37A 0.5910 0.0480 0.4971 0.061 Uiso calc R 1 1
C C38 1.0081(6) 0.3500(2) 0.7036(5) 0.0863(19) Uani d . 1 1
H H38A 0.9706 0.3743 0.7280 0.104 Uiso calc R 1 1
C C39 1.1184(7) 0.3586(2) 0.6771(5) 0.095(2) Uani d . 1 1
H H39A 1.1532 0.3883 0.6820 0.114 Uiso calc R 1 1
C C40 1.1758(6) 0.3233(3) 0.6436(5) 0.097(2) Uani d . 1 1
H H40A 1.2495 0.3285 0.6241 0.117 Uiso calc R 1 1
C C41 1.1234(5) 0.2798(2) 0.6391(4) 0.0735(16) Uani d . 1 1
H H41A 1.1633 0.2548 0.6191 0.088 Uiso calc R 1 1
C C42 1.0109(5) 0.27347(16) 0.6644(3) 0.0523(12) Uani d . 1 1
C C43 0.9506(5) 0.22716(17) 0.6563(3) 0.0536(13) Uani d . 1 1
C C44 0.8195(5) 0.22010(18) 0.6091(4) 0.0713(16) Uani d . 1 1
H H44A 0.7640 0.2452 0.5868 0.086 Uiso calc R 1 1
C C45 0.7705(6) 0.1761(2) 0.5949(5) 0.0888(19) Uani d . 1 1
H H45A 0.6821 0.1710 0.5618 0.107 Uiso calc R 1 1
C C46 0.8526(7) 0.1401(2) 0.6297(5) 0.0864(19) Uani d . 1 1
H H46A 0.8219 0.1099 0.6197 0.104 Uiso calc R 1 1
C C47 0.9818(7) 0.14907(19) 0.6802(4) 0.0776(17) Uani d . 1 1
H H47A 1.0366 0.1242 0.7065 0.093 Uiso calc R 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 Nd1 O5 . 3_756 136.78(8)
O4 Nd1 O7 . 3_756 73.65(8)
O5 Nd1 O7 3_756 3_756 76.62(8)
O4 Nd1 O2 . . 83.19(9)
O5 Nd1 O2 3_756 . 126.29(9)
O7 Nd1 O2 3_756 . 87.75(9)
O4 Nd1 O1 . . 125.69(9)
O5 Nd1 O1 3_756 . 74.62(8)
O7 Nd1 O1 3_756 . 75.84(8)
O2 Nd1 O1 . . 51.69(8)
O4 Nd1 O8 . . 93.43(9)
O5 Nd1 O8 3_756 . 78.64(8)
O7 Nd1 O8 3_756 . 124.88(8)
O2 Nd1 O8 . . 144.94(9)
O1 Nd1 O8 . . 140.72(8)
O4 Nd1 N2 . . 137.21(9)
O5 Nd1 N2 3_756 . 80.48(9)
O7 Nd1 N2 3_756 . 147.84(9)
O2 Nd1 N2 . . 87.88(9)
O1 Nd1 N2 . . 76.52(9)
O8 Nd1 N2 . . 71.06(9)
O4 Nd1 O7 . . 72.59(8)
O5 Nd1 O7 3_756 . 70.06(8)
O7 Nd1 O7 3_756 . 75.50(8)
O2 Nd1 O7 . . 153.53(9)
O1 Nd1 O7 . . 138.55(8)
O8 Nd1 O7 . . 49.80(8)
N2 Nd1 O7 . . 117.13(8)
O4 Nd1 N1 . . 76.64(9)
O5 Nd1 N1 3_756 . 137.98(9)
O7 Nd1 N1 3_756 . 145.40(9)
O2 Nd1 N1 . . 71.38(10)
O1 Nd1 N1 . . 108.79(9)
O8 Nd1 N1 . . 73.88(9)
N2 Nd1 N1 . . 60.90(10)
O7 Nd1 N1 . . 111.86(9)
O4 Nd1 C18 . . 104.56(10)
O5 Nd1 C18 3_756 . 100.60(10)
O7 Nd1 C18 3_756 . 80.48(9)
O2 Nd1 C18 . . 25.69(9)
O1 Nd1 C18 . . 26.01(9)
O8 Nd1 C18 . . 152.73(10)
N2 Nd1 C18 . . 81.88(10)
O7 Nd1 C18 . . 155.64(9)
N1 Nd1 C18 . . 90.31(10)
O4 Nd1 C9 . . 84.66(10)
O5 Nd1 C9 3_756 . 70.51(9)
O7 Nd1 C9 3_756 . 100.21(10)
O2 Nd1 C9 . . 162.98(9)
O1 Nd1 C9 . . 144.81(9)
O8 Nd1 C9 . . 24.69(8)
N2 Nd1 C9 . . 93.00(10)
O7 Nd1 C9 . . 25.31(8)
N1 Nd1 C9 . . 94.23(10)
C18 Nd1 C9 . . 170.47(11)
O4 Nd1 Nd1 . 3_756 68.44(6)
O5 Nd1 Nd1 3_756 3_756 68.60(6)
O7 Nd1 Nd1 3_756 3_756 39.71(6)
O2 Nd1 Nd1 . 3_756 124.54(7)
O1 Nd1 Nd1 . 3_756 110.29(6)
O8 Nd1 Nd1 . 3_756 85.38(6)
N2 Nd1 Nd1 . 3_756 144.33(6)
O7 Nd1 Nd1 . 3_756 35.79(5)
N1 Nd1 Nd1 . 3_756 137.98(7)
C18 Nd1 Nd1 . 3_756 120.09(8)
C9 Nd1 Nd1 . 3_756 60.69(8)
C33 N1 C37 . . 118.0(4)
C33 N1 Nd1 . . 121.3(3)
C37 N1 Nd1 . . 120.4(3)
C28 N2 C32 . . 118.1(4)
C28 N2 Nd1 . . 119.0(3)
C32 N2 Nd1 . . 121.9(3)
C43 N3 C47 . . 116.4(5)
C42 N4 C38 . . 117.2(5)
C18 O1 Nd1 . . 92.6(2)
H1WA O1W H1WB . . 100(3)
C18 O2 Nd1 . . 94.9(2)
C10 O3 H3 . . 101(3)
C27 O4 Nd1 . . 138.1(2)
C27 O5 Nd1 . 3_756 137.5(2)
C19 O6 H6 . . 112(3)
C9 O7 Nd1 . 3_756 158.6(2)
C9 O7 Nd1 . . 92.7(2)
Nd1 O7 Nd1 3_756 . 104.50(8)
C9 O8 Nd1 . . 97.2(2)
C1 O9 H9 . . 116(3)
O9 C1 C6 . . 118.5(4)
O9 C1 C2 . . 122.9(4)
C6 C1 C2 . . 118.6(4)
C3 C2 C1 . . 121.1(4)
C3 C2 H2A . . 119.4
C1 C2 H2A . . 119.4
C4 C3 C2 . . 119.6(4)
C4 C3 C7 . . 123.0(4)
C2 C3 C7 . . 117.4(4)
C5 C4 C3 . . 119.0(4)
C5 C4 H4A . . 120.5
C3 C4 H4A . . 120.5
C6 C5 C4 . . 121.4(5)
C6 C5 H5A . . 119.3
C4 C5 H5A . . 119.3
C1 C6 C5 . . 120.2(4)
C1 C6 H6A . . 119.9
C5 C6 H6A . . 119.9
C8 C7 C3 . . 130.1(4)
C8 C7 H7A . . 114.9
C3 C7 H7A . . 114.9
C7 C8 C9 . . 123.3(4)
C7 C8 H8A . . 118.3
C9 C8 H8A . . 118.3
O8 C9 O7 . . 119.3(3)
O8 C9 C8 . . 122.4(4)
O7 C9 C8 . . 118.3(4)
O8 C9 Nd1 . . 58.09(19)
O7 C9 Nd1 . . 61.94(19)
C8 C9 Nd1 . . 169.8(3)
O3 C10 C11 . . 116.4(4)
O3 C10 C15 . . 123.1(4)
C11 C10 C15 . . 120.5(4)
C10 C11 C12 . . 119.4(4)
C10 C11 H11A . . 120.3
C12 C11 H11A . . 120.3
C13 C12 C11 . . 119.6(4)
C13 C12 C16 . . 120.6(4)
C11 C12 C16 . . 119.7(4)
C12 C13 C14 . . 120.7(4)
C12 C13 H13A . . 119.7
C14 C13 H13A . . 119.7
C15 C14 C13 . . 119.5(5)
C15 C14 H14A . . 120.2
C13 C14 H14A . . 120.2
C14 C15 C10 . . 120.2(4)
C14 C15 H15A . . 119.9
C10 C15 H15A . . 119.9
C17 C16 C12 . . 126.9(4)
C17 C16 H16A . . 116.5
C12 C16 H16A . . 116.5
C16 C17 C18 . . 121.2(4)
C16 C17 H17A . . 119.4
C18 C17 H17A . . 119.4
O2 C18 O1 . . 120.8(4)
O2 C18 C17 . . 120.3(4)
O1 C18 C17 . . 118.9(4)
O2 C18 Nd1 . . 59.42(19)
O1 C18 Nd1 . . 61.38(19)
C17 C18 Nd1 . . 176.9(3)
O6 C19 C20 . . 118.3(4)
O6 C19 C24 . . 122.5(4)
C20 C19 C24 . . 119.2(4)
C19 C20 C21 . . 121.8(4)
C19 C20 H20A . . 119.1
C21 C20 H20A . . 119.1
C20 C21 C22 . . 118.5(4)
C20 C21 C25 . . 119.3(3)
C22 C21 C25 . . 122.2(4)
C23 C22 C21 . . 119.4(4)
C23 C22 H22A . . 120.3
C21 C22 H22A . . 120.3
C22 C23 C24 . . 121.3(4)
C22 C23 H23A . . 119.3
C24 C23 H23A . . 119.3
C19 C24 C23 . . 119.7(4)
C19 C24 H24A . . 120.1
C23 C24 H24A . . 120.1
C26 C25 C21 . . 128.2(4)
C26 C25 H25A . . 115.9
C21 C25 H25A . . 115.9
C25 C26 C27 . . 123.5(4)
C25 C26 H26A . . 118.2
C27 C26 H26A . . 118.2
O5 C27 O4 . . 125.6(4)
O5 C27 C26 . . 117.8(4)
O4 C27 C26 . . 116.6(3)
N2 C28 C29 . . 123.6(4)
N2 C28 H28A . . 118.2
C29 C28 H28A . . 118.2
C30 C29 C28 . . 118.7(4)
C30 C29 H29A . . 120.7
C28 C29 H29A . . 120.7
C29 C30 C31 . . 118.4(5)
C29 C30 H30A . . 120.8
C31 C30 H30A . . 120.8
C30 C31 C32 . . 120.7(4)
C30 C31 H31A . . 119.7
C32 C31 H31A . . 119.7
N2 C32 C31 . . 120.4(4)
N2 C32 C33 . . 115.8(4)
C31 C32 C33 . . 123.7(4)
N1 C33 C34 . . 121.3(4)
N1 C33 C32 . . 116.5(3)
C34 C33 C32 . . 122.2(4)
C33 C34 C35 . . 119.4(5)
C33 C34 H34A . . 120.3
C35 C34 H34A . . 120.3
C36 C35 C34 . . 119.4(5)
C36 C35 H35A . . 120.3
C34 C35 H35A . . 120.3
C35 C36 C37 . . 118.1(5)
C35 C36 H36A . . 120.9
C37 C36 H36A . . 120.9
N1 C37 C36 . . 123.7(4)
N1 C37 H37A . . 118.2
C36 C37 H37A . . 118.2
N4 C38 C39 . . 122.8(6)
N4 C38 H38A . . 118.6
C39 C38 H38A . . 118.6
C40 C39 C38 . . 119.3(6)
C40 C39 H39A . . 120.4
C38 C39 H39A . . 120.4
C39 C40 C41 . . 118.8(6)
C39 C40 H40A . . 120.6
C41 C40 H40A . . 120.6
C40 C41 C42 . . 119.3(5)
C40 C41 H41A . . 120.3
C42 C41 H41A . . 120.3
N4 C42 C41 . . 122.5(5)
N4 C42 C43 . . 117.6(4)
C41 C42 C43 . . 119.9(5)
N3 C43 C44 . . 122.3(5)
N3 C43 C42 . . 115.5(5)
C44 C43 C42 . . 122.0(5)
C45 C44 C43 . . 119.9(5)
C45 C44 H44A . . 120.0
C43 C44 H44A . . 120.0
C46 C45 C44 . . 119.0(6)
C46 C45 H45A . . 120.5
C44 C45 H45A . . 120.5
C45 C46 C47 . . 118.9(6)
C45 C46 H46A . . 120.6
C47 C46 H46A . . 120.6
N3 C47 C46 . . 123.4(5)
N3 C47 H47A . . 118.3
C46 C47 H47A . . 118.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Nd1 O4 . 2.380(3)
Nd1 O5 3_756 2.407(2)
Nd1 O7 3_756 2.412(2)
Nd1 O2 . 2.494(2)
Nd1 O1 . 2.536(3)
Nd1 O8 . 2.552(2)
Nd1 N2 . 2.617(3)
Nd1 O7 . 2.635(2)
Nd1 N1 . 2.646(3)
N1 C33 . 1.329(5)
N1 C37 . 1.343(5)
N2 C28 . 1.337(5)
N2 C32 . 1.346(4)
N3 C43 . 1.342(5)
N3 C47 . 1.355(6)
N4 C42 . 1.333(5)
N4 C38 . 1.343(6)
O1 C18 . 1.267(4)
O1W H1WA . 0.87(4)
O1W H1WB . 0.87(19)
O2 C18 . 1.256(4)
O3 C10 . 1.372(5)
O3 H3 . 0.96(4)
O4 C27 . 1.266(4)
O5 C27 . 1.262(4)
O5 Nd1 3_756 2.407(2)
O6 C19 . 1.363(4)
O6 H6 . 0.93(4)
O7 C9 . 1.277(4)
O7 Nd1 3_756 2.412(2)
O8 C9 . 1.256(4)
O9 C1 . 1.354(5)
O9 H9 . 0.96(4)
C1 C6 . 1.378(6)
C1 C2 . 1.395(5)
C2 C3 . 1.389(5)
C2 H2A . 0.9300
C3 C4 . 1.384(5)
C3 C7 . 1.465(5)
C4 C5 . 1.383(5)
C4 H4A . 0.9300
C5 C6 . 1.379(6)
C5 H5A . 0.9300
C6 H6A . 0.9300
C7 C8 . 1.306(5)
C7 H7A . 0.9300
C8 C9 . 1.470(5)
C8 H8A . 0.9300
C10 C11 . 1.373(5)
C10 C15 . 1.390(6)
C11 C12 . 1.394(5)
C11 H11A . 0.9300
C12 C13 . 1.381(5)
C12 C16 . 1.472(5)
C13 C14 . 1.383(6)
C13 H13A . 0.9300
C14 C15 . 1.370(6)
C14 H14A . 0.9300
C15 H15A . 0.9300
C16 C17 . 1.328(5)
C16 H16A . 0.9300
C17 C18 . 1.479(5)
C17 H17A . 0.9300
C19 C20 . 1.378(5)
C19 C24 . 1.379(5)
C20 C21 . 1.388(5)
C20 H20A . 0.9300
C21 C22 . 1.396(5)
C21 C25 . 1.469(5)
C22 C23 . 1.377(5)
C22 H22A . 0.9300
C23 C24 . 1.381(5)
C23 H23A . 0.9300
C24 H24A . 0.9300
C25 C26 . 1.307(5)
C25 H25A . 0.9300
C26 C27 . 1.484(5)
C26 H26A . 0.9300
C28 C29 . 1.368(5)
C28 H28A . 0.9300
C29 C30 . 1.362(6)
C29 H29A . 0.9300
C30 C31 . 1.376(6)
C30 H30A . 0.9300
C31 C32 . 1.379(6)
C31 H31A . 0.9300
C32 C33 . 1.488(6)
C33 C34 . 1.378(5)
C34 C35 . 1.381(7)
C34 H34A . 0.9300
C35 C36 . 1.356(7)
C35 H35A . 0.9300
C36 C37 . 1.361(5)
C36 H36A . 0.9300
C37 H37A . 0.9300
C38 C39 . 1.375(8)
C38 H38A . 0.9300
C39 C40 . 1.354(7)
C39 H39A . 0.9300
C40 C41 . 1.372(7)
C40 H40A . 0.9300
C41 C42 . 1.377(6)
C41 H41A . 0.9300
C42 C43 . 1.476(6)
C43 C44 . 1.372(6)
C44 C45 . 1.366(6)
C44 H44A . 0.9300
C45 C46 . 1.353(7)
C45 H45A . 0.9300
C46 C47 . 1.373(7)
C46 H46A . 0.9300
C47 H47A . 0.9300
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
O1W H1WB N4 4_565 0.87(5) 2.04(5) 2.897(6) 168(5)
O3 H3 O1W 2_645 0.96(4) 1.68(2) 2.618(5) 163(5)
O6 H6 O1 1_556 0.93(4) 1.79(2) 2.703(4) 168(4)
O9 H9 N3 4_565 0.96(4) 1.90(2) 2.849(5) 175(5)
O1W H1WA O8 . 0.87(4) 1.96(4) 2.825(4) 175(5)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O4 Nd1 N1 C33 . . 159.5(3)
O5 Nd1 N1 C33 3_756 . 10.7(4)
O7 Nd1 N1 C33 3_756 . -169.1(3)
O2 Nd1 N1 C33 . . -113.3(3)
O1 Nd1 N1 C33 . . -76.9(3)
O8 Nd1 N1 C33 . . 61.9(3)
N2 Nd1 N1 C33 . . -15.1(3)
O7 Nd1 N1 C33 . . 94.8(3)
C18 Nd1 N1 C33 . . -95.6(3)
C9 Nd1 N1 C33 . . 76.0(3)
Nd1 Nd1 N1 C33 3_756 . 125.4(3)
O4 Nd1 N1 C37 . . -14.3(3)
O5 Nd1 N1 C37 3_756 . -163.1(3)
O7 Nd1 N1 C37 3_756 . 17.1(4)
O2 Nd1 N1 C37 . . 73.0(3)
O1 Nd1 N1 C37 . . 109.3(3)
O8 Nd1 N1 C37 . . -111.9(3)
N2 Nd1 N1 C37 . . 171.2(3)
O7 Nd1 N1 C37 . . -79.0(3)
C18 Nd1 N1 C37 . . 90.6(3)
C9 Nd1 N1 C37 . . -97.7(3)
Nd1 Nd1 N1 C37 3_756 . -48.4(3)
O4 Nd1 N2 C28 . . 176.6(2)
O5 Nd1 N2 C28 3_756 . 21.6(3)
O7 Nd1 N2 C28 3_756 . -23.4(4)
O2 Nd1 N2 C28 . . -105.8(3)
O1 Nd1 N2 C28 . . -54.7(3)
O8 Nd1 N2 C28 . . 102.8(3)
O7 Nd1 N2 C28 . . 83.3(3)
N1 Nd1 N2 C28 . . -175.6(3)
C18 Nd1 N2 C28 . . -80.7(3)
C9 Nd1 N2 C28 . . 91.3(3)
Nd1 Nd1 N2 C28 3_756 . 51.4(3)
O4 Nd1 N2 C32 . . 8.6(3)
O5 Nd1 N2 C32 3_756 . -146.4(3)
O7 Nd1 N2 C32 3_756 . 168.6(2)
O2 Nd1 N2 C32 . . 86.2(3)
O1 Nd1 N2 C32 . . 137.2(3)
O8 Nd1 N2 C32 . . -65.3(3)
O7 Nd1 N2 C32 . . -84.8(3)
N1 Nd1 N2 C32 . . 16.4(3)
C18 Nd1 N2 C32 . . 111.3(3)
C9 Nd1 N2 C32 . . -76.8(3)
Nd1 Nd1 N2 C32 3_756 . -116.6(3)
O4 Nd1 O1 C18 . . 40.0(3)
O5 Nd1 O1 C18 3_756 . 177.1(2)
O7 Nd1 O1 C18 3_756 . 97.4(2)
O2 Nd1 O1 C18 . . -1.1(2)
O8 Nd1 O1 C18 . . -134.1(2)
N2 Nd1 O1 C18 . . -99.2(2)
O7 Nd1 O1 C18 . . 144.9(2)
N1 Nd1 O1 C18 . . -46.8(2)
C9 Nd1 O1 C18 . . -175.0(2)
Nd1 Nd1 O1 C18 3_756 . 117.4(2)
O4 Nd1 O2 C18 . . -146.3(2)
O5 Nd1 O2 C18 3_756 . -1.0(3)
O7 Nd1 O2 C18 3_756 . -72.5(2)
O1 Nd1 O2 C18 . . 1.1(2)
O8 Nd1 O2 C18 . . 127.4(2)
N2 Nd1 O2 C18 . . 75.6(2)
O7 Nd1 O2 C18 . . -122.7(2)
N1 Nd1 O2 C18 . . 135.5(3)
C9 Nd1 O2 C18 . . 168.9(3)
Nd1 Nd1 O2 C18 3_756 . -88.4(2)
O5 Nd1 O4 C27 3_756 . -21.2(4)
O7 Nd1 O4 C27 3_756 . 27.2(4)
O2 Nd1 O4 C27 . . 116.8(4)
O1 Nd1 O4 C27 . . 85.5(4)
O8 Nd1 O4 C27 . . -98.2(4)
N2 Nd1 O4 C27 . . -163.8(3)
O7 Nd1 O4 C27 . . -52.4(4)
N1 Nd1 O4 C27 . . -170.8(4)
C18 Nd1 O4 C27 . . 102.5(4)
C9 Nd1 O4 C27 . . -75.1(4)
Nd1 Nd1 O4 C27 3_756 . -14.6(4)
O4 Nd1 O7 C9 . . -115.8(2)
O5 Nd1 O7 C9 3_756 . 86.4(2)
O7 Nd1 O7 C9 3_756 . 167.2(2)
O2 Nd1 O7 C9 . . -140.5(2)
O1 Nd1 O7 C9 . . 119.6(2)
O8 Nd1 O7 C9 . . -5.5(2)
N2 Nd1 O7 C9 . . 18.9(2)
N1 Nd1 O7 C9 . . -48.5(2)
C18 Nd1 O7 C9 . . 157.3(3)
Nd1 Nd1 O7 C9 3_756 . 167.2(2)
O4 Nd1 O7 Nd1 . 3_756 77.07(10)
O5 Nd1 O7 Nd1 3_756 3_756 -80.77(9)
O7 Nd1 O7 Nd1 3_756 3_756 0.0
O2 Nd1 O7 Nd1 . 3_756 52.4(2)
O1 Nd1 O7 Nd1 . 3_756 -47.59(15)
O8 Nd1 O7 Nd1 . 3_756 -172.62(14)
N2 Nd1 O7 Nd1 . 3_756 -148.21(9)
N1 Nd1 O7 Nd1 . 3_756 144.32(10)
C18 Nd1 O7 Nd1 . 3_756 -9.9(3)
C9 Nd1 O7 Nd1 . 3_756 -167.2(2)
O4 Nd1 O8 C9 . . 69.3(2)
O5 Nd1 O8 C9 3_756 . -67.8(2)
O7 Nd1 O8 C9 3_756 . -3.1(3)
O2 Nd1 O8 C9 . . 152.3(2)
O1 Nd1 O8 C9 . . -115.5(2)
N2 Nd1 O8 C9 . . -151.5(2)
O7 Nd1 O8 C9 . . 5.6(2)
N1 Nd1 O8 C9 . . 144.3(2)
C18 Nd1 O8 C9 . . -158.9(3)
Nd1 Nd1 O8 C9 3_756 . 1.3(2)
O9 C1 C2 C3 . . 177.6(4)
C6 C1 C2 C3 . . -1.3(7)
C1 C2 C3 C4 . . 2.1(6)
C1 C2 C3 C7 . . -176.0(4)
C2 C3 C4 C5 . . -0.4(6)
C7 C3 C4 C5 . . 177.6(4)
C3 C4 C5 C6 . . -2.1(7)
O9 C1 C6 C5 . . 179.9(5)
C2 C1 C6 C5 . . -1.3(7)
C4 C5 C6 C1 . . 3.0(8)
C4 C3 C7 C8 . . -10.7(7)
C2 C3 C7 C8 . . 167.3(4)
C3 C7 C8 C9 . . -177.0(4)
Nd1 O8 C9 O7 . . -10.1(4)
Nd1 O8 C9 C8 . . 167.9(3)
Nd1 O7 C9 O8 3_756 . 153.7(5)
Nd1 O7 C9 O8 . . 9.7(4)
Nd1 O7 C9 C8 3_756 . -24.5(9)
Nd1 O7 C9 C8 . . -168.4(3)
Nd1 O7 C9 Nd1 3_756 . 143.9(7)
C7 C8 C9 O8 . . -3.1(6)
C7 C8 C9 O7 . . 174.9(4)
C7 C8 C9 Nd1 . . 86.5(16)
O4 Nd1 C9 O8 . . -110.3(2)
O5 Nd1 C9 O8 3_756 . 105.6(2)
O7 Nd1 C9 O8 3_756 . 177.4(2)
O2 Nd1 C9 O8 . . -65.7(4)
O1 Nd1 C9 O8 . . 97.5(2)
N2 Nd1 C9 O8 . . 26.8(2)
O7 Nd1 C9 O8 . . -170.0(4)
N1 Nd1 C9 O8 . . -34.2(2)
Nd1 Nd1 C9 O8 3_756 . -178.6(2)
O4 Nd1 C9 O7 . . 59.7(2)
O5 Nd1 C9 O7 3_756 . -84.4(2)
O7 Nd1 C9 O7 3_756 . -12.6(2)
O2 Nd1 C9 O7 . . 104.2(4)
O1 Nd1 C9 O7 . . -92.5(2)
O8 Nd1 C9 O7 . . 170.0(4)
N2 Nd1 C9 O7 . . -163.2(2)
N1 Nd1 C9 O7 . . 135.8(2)
Nd1 Nd1 C9 O7 3_756 . -8.57(17)
O4 Nd1 C9 C8 . . 153.6(16)
O5 Nd1 C9 C8 3_756 . 9.5(16)
O7 Nd1 C9 C8 3_756 . 81.3(16)
O2 Nd1 C9 C8 . . -161.8(14)
O1 Nd1 C9 C8 . . 1.4(17)
O8 Nd1 C9 C8 . . -96.1(16)
N2 Nd1 C9 C8 . . -69.3(16)
O7 Nd1 C9 C8 . . 93.9(16)
N1 Nd1 C9 C8 . . -130.3(16)
Nd1 Nd1 C9 C8 3_756 . 85.4(16)
O3 C10 C11 C12 . . -176.8(4)
C15 C10 C11 C12 . . 1.3(7)
C10 C11 C12 C13 . . -0.4(7)
C10 C11 C12 C16 . . 177.1(4)
C11 C12 C13 C14 . . -1.3(7)
C16 C12 C13 C14 . . -178.8(4)
C12 C13 C14 C15 . . 2.0(7)
C13 C14 C15 C10 . . -1.1(8)
O3 C10 C15 C14 . . 177.4(5)
C11 C10 C15 C14 . . -0.5(8)
C13 C12 C16 C17 . . -154.3(5)
C11 C12 C16 C17 . . 28.3(7)
C12 C16 C17 C18 . . 179.7(4)
Nd1 O2 C18 O1 . . -2.1(4)
Nd1 O2 C18 C17 . . 176.4(3)
Nd1 O1 C18 O2 . . 2.0(4)
Nd1 O1 C18 C17 . . -176.4(3)
C16 C17 C18 O2 . . 19.7(6)
C16 C17 C18 O1 . . -161.9(4)
O4 Nd1 C18 O2 . . 34.7(2)
O5 Nd1 C18 O2 3_756 . 179.2(2)
O7 Nd1 C18 O2 3_756 . 104.9(2)
O1 Nd1 C18 O2 . . -178.0(4)
O8 Nd1 C18 O2 . . -95.1(3)
N2 Nd1 C18 O2 . . -102.1(2)
O7 Nd1 C18 O2 . . 114.5(3)
N1 Nd1 C18 O2 . . -41.6(2)
Nd1 Nd1 C18 O2 3_756 . 107.9(2)
O4 Nd1 C18 O1 . . -147.4(2)
O5 Nd1 C18 O1 3_756 . -2.8(2)
O7 Nd1 C18 O1 3_756 . -77.2(2)
O2 Nd1 C18 O1 . . 178.0(4)
O8 Nd1 C18 O1 . . 82.9(3)
N2 Nd1 C18 O1 . . 75.8(2)
O7 Nd1 C18 O1 . . -67.5(3)
N1 Nd1 C18 O1 . . 136.3(2)
Nd1 Nd1 C18 O1 3_756 . -74.1(2)
O6 C19 C20 C21 . . 180.0(4)
C24 C19 C20 C21 . . 0.0(6)
C19 C20 C21 C22 . . 0.4(6)
C19 C20 C21 C25 . . -177.4(4)
C20 C21 C22 C23 . . 0.6(6)
C25 C21 C22 C23 . . 178.3(4)
C21 C22 C23 C24 . . -1.9(7)
O6 C19 C24 C23 . . 178.7(4)
C20 C19 C24 C23 . . -1.3(7)
C22 C23 C24 C19 . . 2.3(7)
C20 C21 C25 C26 . . 171.4(4)
C22 C21 C25 C26 . . -6.3(7)
C21 C25 C26 C27 . . -177.2(4)
Nd1 O5 C27 O4 3_756 . -7.0(6)
Nd1 O5 C27 C26 3_756 . 172.3(2)
Nd1 O4 C27 O5 . . 19.2(6)
Nd1 O4 C27 C26 . . -160.1(3)
C25 C26 C27 O5 . . 8.6(6)
C25 C26 C27 O4 . . -172.0(4)
C32 N2 C28 C29 . . -0.4(6)
Nd1 N2 C28 C29 . . -168.9(3)
N2 C28 C29 C30 . . 2.9(7)
C28 C29 C30 C31 . . -2.5(8)
C29 C30 C31 C32 . . -0.1(8)
C28 N2 C32 C31 . . -2.3(6)
Nd1 N2 C32 C31 . . 165.8(3)
C28 N2 C32 C33 . . 174.9(3)
Nd1 N2 C32 C33 . . -16.9(5)
C30 C31 C32 N2 . . 2.6(7)
C30 C31 C32 C33 . . -174.4(5)
C37 N1 C33 C34 . . 4.1(7)
Nd1 N1 C33 C34 . . -169.8(4)
C37 N1 C33 C32 . . -172.8(4)
Nd1 N1 C33 C32 . . 13.2(5)
N2 C32 C33 N1 . . 2.2(6)
C31 C32 C33 N1 . . 179.4(4)
N2 C32 C33 C34 . . -174.8(4)
C31 C32 C33 C34 . . 2.4(7)
N1 C33 C34 C35 . . -3.3(8)
C32 C33 C34 C35 . . 173.5(5)
C33 C34 C35 C36 . . -0.3(9)
C34 C35 C36 C37 . . 2.8(9)
C33 N1 C37 C36 . . -1.5(7)
Nd1 N1 C37 C36 . . 172.5(4)
C35 C36 C37 N1 . . -2.0(8)
C42 N4 C38 C39 . . 2.7(9)
N4 C38 C39 C40 . . -1.6(10)
C38 C39 C40 C41 . . -1.3(10)
C39 C40 C41 C42 . . 2.8(9)
C38 N4 C42 C41 . . -1.1(7)
C38 N4 C42 C43 . . 179.5(5)
C40 C41 C42 N4 . . -1.7(8)
C40 C41 C42 C43 . . 177.7(5)
C47 N3 C43 C44 . . 1.5(7)
C47 N3 C43 C42 . . -175.1(4)
N4 C42 C43 N3 . . -134.0(5)
C41 C42 C43 N3 . . 46.5(6)
N4 C42 C43 C44 . . 49.3(7)
C41 C42 C43 C44 . . -130.1(5)
N3 C43 C44 C45 . . -2.9(8)
C42 C43 C44 C45 . . 173.5(5)
C43 C44 C45 C46 . . 1.3(9)
C44 C45 C46 C47 . . 1.4(10)
C43 N3 C47 C46 . . 1.4(8)
C45 C46 C47 N3 . . -2.9(9)
