#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/49/2224989.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_2224989
loop_
_publ_author_name
'Ooi, Ping Howe'
'Teoh, Siang Guan'
'Goh, Jia Hao'
'Fun, Hoong-Kun'
_publ_section_title
Tetra-μ-benzoato-κ⁴O:O';κ³O:O,O';κ³O,O':O'-bis[(benzoato-κ²O,O')(1,10-phenanthroline-κ²N,N')neodymium(III)]
_journal_coeditor_code           HB5308
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m221
_journal_page_last               m222
_journal_paper_doi               10.1107/S1600536810003041
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Nd2 (C7 H5 O2)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C66 H46 N4 Nd2 O12'
_chemical_formula_sum            'C66 H46 N4 Nd2 O12'
_chemical_formula_weight         1375.55
_chemical_name_systematic
;Tetra-μ-benzoato-κ⁴O:O';κ³O:O,O';
κ³O,O':O'-bis[(benzoato-κ²O,O')(1,10-
phenanthroline-κ²N,N')neodymium(III)]
;
_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                104.9250(10)
_cell_angle_beta                 93.8310(10)
_cell_angle_gamma                112.8770(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7954(3)
_cell_length_b                   11.8702(4)
_cell_length_c                   12.2660(7)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.60
_cell_measurement_theta_min      2.96
_cell_volume                     1374.49(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Bruker SMART APEX DUO CCD
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46897
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         11933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+0.2397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                11529
_reflns_number_total             11933
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5308.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224989
_cod_database_fobs_code          2224989
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd Nd1 0.135991(5) 0.561522(5) 0.646953(5) 0.01014(3) Uani d . 1 . .
O O1 0.07381(10) 0.68363(9) 0.82160(9) 0.01641(16) Uani d . 1 . .
O O2 0.27604(10) 0.77974(10) 0.77735(9) 0.01605(16) Uani d . 1 . .
O O3 0.15987(11) 0.35844(10) 0.56526(9) 0.01848(18) Uani d . 1 . .
O O4 0.00549(10) 0.36146(9) 0.44049(9) 0.01530(16) Uani d . 1 . .
O O5 0.08829(10) 0.59147(10) 0.34526(9) 0.01613(16) Uani d . 1 . .
O O6 0.24489(10) 0.63755(10) 0.49909(9) 0.01578(16) Uani d . 1 . .
N N1 0.19179(12) 0.48650(11) 0.82052(10) 0.01452(17) Uani d . 1 . .
N N2 0.38701(11) 0.57086(11) 0.69470(10) 0.01398(17) Uani d . 1 . .
C C1 0.30009(13) 0.45576(12) 0.82829(11) 0.01378(19) Uani d . 1 . .
C C2 0.10022(15) 0.45161(13) 0.88670(12) 0.0171(2) Uani d . 1 . .
H H2A 0.0266 0.4735 0.8822 0.021 Uiso calc R 1 . .
C C3 0.10869(16) 0.38359(14) 0.96296(12) 0.0192(2) Uani d . 1 . .
H H3A 0.0440 0.3636 1.0096 0.023 Uiso calc R 1 . .
C C4 0.21506(16) 0.34718(14) 0.96717(12) 0.0195(2) Uani d . 1 . .
H H4A 0.2211 0.2992 1.0148 0.023 Uiso calc R 1 . .
C C5 0.31456(14) 0.38298(13) 0.89895(12) 0.0166(2) Uani d . 1 . .
C C6 0.42959(16) 0.35029(14) 0.90061(13) 0.0202(2) Uani d . 1 . .
H H6A 0.4371 0.2993 0.9446 0.024 Uiso calc R 1 . .
C C7 0.52686(16) 0.39300(15) 0.83879(13) 0.0203(2) Uani d . 1 . .
H H7A 0.6007 0.3712 0.8412 0.024 Uiso calc R 1 . .
C C8 0.51832(13) 0.47134(13) 0.76955(12) 0.0163(2) Uani d . 1 . .
C C9 0.61982(14) 0.52029(14) 0.70660(13) 0.0191(2) Uani d . 1 . .
H H9A 0.6982 0.5055 0.7114 0.023 Uiso calc R 1 . .
C C10 0.60218(14) 0.59012(14) 0.63790(13) 0.0192(2) Uani d . 1 . .
H H10A 0.6673 0.6218 0.5946 0.023 Uiso calc R 1 . .
C C11 0.48338(14) 0.61251(13) 0.63463(12) 0.0169(2) Uani d . 1 . .
H H11A 0.4718 0.6592 0.5876 0.020 Uiso calc R 1 . .
C C12 0.40383(13) 0.50067(12) 0.76196(11) 0.01365(19) Uani d . 1 . .
C C13 0.18596(13) 0.78037(12) 0.83975(11) 0.01332(19) Uani d . 1 . .
C C14 0.21680(13) 0.89994(12) 0.93665(10) 0.01395(19) Uani d . 1 . .
C C15 0.11566(16) 0.91061(14) 0.99806(12) 0.0187(2) Uani d . 1 . .
H H15A 0.0276 0.8449 0.9768 0.022 Uiso calc R 1 . .
C C16 0.14606(19) 1.01942(16) 1.09120(13) 0.0238(3) Uani d . 1 . .
H H16A 0.0783 1.0268 1.1317 0.029 Uiso calc R 1 . .
C C17 0.2775(2) 1.11663(16) 1.12335(13) 0.0259(3) Uani d . 1 . .
H H17A 0.2983 1.1883 1.1866 0.031 Uiso calc R 1 . .
C C18 0.37869(17) 1.10783(14) 1.06176(13) 0.0231(3) Uani d . 1 . .
H H18A 0.4667 1.1736 1.0832 0.028 Uiso calc R 1 . .
C C19 0.34719(15) 0.99948(13) 0.96739(12) 0.0176(2) Uani d . 1 . .
H H19A 0.4140 0.9940 0.9249 0.021 Uiso calc R 1 . .
C C20 0.06862(12) 0.30308(12) 0.47633(11) 0.01305(18) Uani d . 1 . .
C C21 0.03417(13) 0.16578(11) 0.41377(11) 0.01327(18) Uani d . 1 . .
C C22 0.12719(14) 0.11477(13) 0.43391(12) 0.0163(2) Uani d . 1 . .
H H22A 0.2112 0.1674 0.4826 0.020 Uiso calc R 1 . .
C C23 0.09434(16) -0.01436(14) 0.38135(13) 0.0196(2) Uani d . 1 . .
H H23A 0.1570 -0.0478 0.3939 0.023 Uiso calc R 1 . .
C C24 -0.03202(17) -0.09346(14) 0.31012(13) 0.0214(2) Uani d . 1 . .
H H24A -0.0544 -0.1802 0.2758 0.026 Uiso calc R 1 . .
C C25 -0.12551(16) -0.04316(13) 0.28996(13) 0.0208(2) Uani d . 1 . .
H H25A -0.2102 -0.0963 0.2424 0.025 Uiso calc R 1 . .
C C26 -0.09184(14) 0.08677(13) 0.34117(12) 0.0163(2) Uani d . 1 . .
H H26A -0.1535 0.1207 0.3269 0.020 Uiso calc R 1 . .
C C27 0.20609(13) 0.65426(12) 0.40696(11) 0.01327(19) Uani d . 1 . .
C C28 0.30895(12) 0.75547(12) 0.36677(11) 0.01323(18) Uani d . 1 . .
C C29 0.26872(14) 0.78761(13) 0.27284(12) 0.0171(2) Uani d . 1 . .
H H29A 0.1782 0.7453 0.2342 0.020 Uiso calc R 1 . .
C C30 0.36372(16) 0.88293(15) 0.23681(14) 0.0211(2) Uani d . 1 . .
H H30A 0.3362 0.9050 0.1750 0.025 Uiso calc R 1 . .
C C31 0.49950(16) 0.94497(14) 0.29314(14) 0.0218(2) Uani d . 1 . .
H H31A 0.5628 1.0087 0.2692 0.026 Uiso calc R 1 . .
C C32 0.54037(15) 0.91166(15) 0.38495(14) 0.0230(3) Uani d . 1 . .
H H32A 0.6316 0.9519 0.4217 0.028 Uiso calc R 1 . .
C C33 0.44521(14) 0.81793(14) 0.42247(12) 0.0192(2) Uani d . 1 . .
H H33A 0.4729 0.7970 0.4850 0.023 Uiso calc R 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
_geom_angle_publ_flag
O4 Nd1 O6 2_566 . 73.10(3) ?
O4 Nd1 O5 2_566 2_566 79.74(3) ?
O6 Nd1 O5 . 2_566 135.40(3) ?
O4 Nd1 O2 2_566 . 90.44(4) ?
O6 Nd1 O2 . . 86.17(3) ?
O5 Nd1 O2 2_566 . 129.27(3) ?
O4 Nd1 O3 2_566 . 126.97(3) ?
O6 Nd1 O3 . . 88.34(4) ?
O5 Nd1 O3 2_566 . 80.45(4) ?
O2 Nd1 O3 . . 138.41(3) ?
O4 Nd1 O1 2_566 . 78.44(3) ?
O6 Nd1 O1 . . 129.08(3) ?
O5 Nd1 O1 2_566 . 76.84(3) ?
O2 Nd1 O1 . . 52.45(3) ?
O3 Nd1 O1 . . 141.78(4) ?
O4 Nd1 N1 2_566 . 146.80(3) ?
O6 Nd1 N1 . . 138.90(3) ?
O5 Nd1 N1 2_566 . 78.15(3) ?
O2 Nd1 N1 . . 84.74(4) ?
O3 Nd1 N1 . . 72.90(4) ?
O1 Nd1 N1 . . 72.63(3) ?
O4 Nd1 N2 2_566 . 147.67(3) ?
O6 Nd1 N2 . . 77.31(3) ?
O5 Nd1 N2 2_566 . 131.81(3) ?
O2 Nd1 N2 . . 74.72(3) ?
O3 Nd1 N2 . . 63.86(3) ?
O1 Nd1 N2 . . 111.81(3) ?
N1 Nd1 N2 . . 61.62(3) ?
O4 Nd1 O4 2_566 . 78.19(3) ?
O6 Nd1 O4 . . 73.81(3) ?
O5 Nd1 O4 2_566 . 66.35(3) ?
O2 Nd1 O4 . . 159.09(3) ?
O3 Nd1 O4 . . 48.81(3) ?
O1 Nd1 O4 . . 139.16(3) ?
N1 Nd1 O4 . . 114.30(3) ?
N2 Nd1 O4 . . 105.85(3) ?
C13 O1 Nd1 . . 91.18(8) ?
C13 O2 Nd1 . . 94.76(8) ?
C20 O3 Nd1 . . 102.46(8) ?
C20 O4 Nd1 . 2_566 171.01(9) ?
C20 O4 Nd1 . . 86.72(7) ?
Nd1 O4 Nd1 2_566 . 101.81(3) ?
C27 O5 Nd1 . 2_566 139.15(9) ?
C27 O6 Nd1 . . 135.75(8) ?
C2 N1 C1 . . 118.06(12) ?
C2 N1 Nd1 . . 120.55(9) ?
C1 N1 Nd1 . . 119.81(8) ?
C11 N2 C12 . . 117.69(12) ?
C11 N2 Nd1 . . 122.51(9) ?
C12 N2 Nd1 . . 117.62(8) ?
N1 C1 C5 . . 122.46(12) ?
N1 C1 C12 . . 118.03(11) ?
C5 C1 C12 . . 119.51(12) ?
N1 C2 C3 . . 123.59(13) ?
N1 C2 H2A . . 118.2 ?
C3 C2 H2A . . 118.2 ?
C4 C3 C2 . . 118.44(13) ?
C4 C3 H3A . . 120.8 ?
C2 C3 H3A . . 120.8 ?
C3 C4 C5 . . 119.63(13) ?
C3 C4 H4A . . 120.2 ?
C5 C4 H4A . . 120.2 ?
C4 C5 C1 . . 117.69(12) ?
C4 C5 C6 . . 122.59(13) ?
C1 C5 C6 . . 119.70(13) ?
C7 C6 C5 . . 120.58(13) ?
C7 C6 H6A . . 119.7 ?
C5 C6 H6A . . 119.7 ?
C6 C7 C8 . . 121.22(13) ?
C6 C7 H7A . . 119.4 ?
C8 C7 H7A . . 119.4 ?
C9 C8 C12 . . 117.66(13) ?
C9 C8 C7 . . 122.62(13) ?
C12 C8 C7 . . 119.71(13) ?
C10 C9 C8 . . 119.56(13) ?
C10 C9 H9A . . 120.2 ?
C8 C9 H9A . . 120.2 ?
C9 C10 C11 . . 118.52(13) ?
C9 C10 H10A . . 120.7 ?
C11 C10 H10A . . 120.7 ?
N2 C11 C10 . . 123.81(13) ?
N2 C11 H11A . . 118.1 ?
C10 C11 H11A . . 118.1 ?
N2 C12 C8 . . 122.72(12) ?
N2 C12 C1 . . 118.10(11) ?
C8 C12 C1 . . 119.17(12) ?
O1 C13 O2 . . 121.55(12) ?
O1 C13 C14 . . 120.10(11) ?
O2 C13 C14 . . 118.35(11) ?
O1 C13 Nd1 . . 62.75(7) ?
O2 C13 Nd1 . . 58.84(7) ?
C14 C13 Nd1 . . 176.57(9) ?
C19 C14 C15 . . 119.60(12) ?
C19 C14 C13 . . 120.12(12) ?
C15 C14 C13 . . 120.26(12) ?
C16 C15 C14 . . 120.19(14) ?
C16 C15 H15A . . 119.9 ?
C14 C15 H15A . . 119.9 ?
C17 C16 C15 . . 119.79(15) ?
C17 C16 H16A . . 120.1 ?
C15 C16 H16A . . 120.1 ?
C16 C17 C18 . . 120.50(14) ?
C16 C17 H17A . . 119.8 ?
C18 C17 H17A . . 119.8 ?
C17 C18 C19 . . 119.49(15) ?
C17 C18 H18A . . 120.3 ?
C19 C18 H18A . . 120.3 ?
C14 C19 C18 . . 120.38(14) ?
C14 C19 H19A . . 119.8 ?
C18 C19 H19A . . 119.8 ?
O3 C20 O4 . . 121.21(12) ?
O3 C20 C21 . . 118.34(11) ?
O4 C20 C21 . . 120.45(11) ?
O3 C20 Nd1 . . 53.53(6) ?
O4 C20 Nd1 . . 68.32(7) ?
C21 C20 Nd1 . . 167.86(9) ?
C26 C21 C22 . . 119.87(12) ?
C26 C21 C20 . . 120.95(11) ?
C22 C21 C20 . . 119.08(11) ?
C23 C22 C21 . . 120.12(13) ?
C23 C22 H22A . . 119.9 ?
C21 C22 H22A . . 119.9 ?
C24 C23 C22 . . 119.98(13) ?
C24 C23 H23A . . 120.0 ?
C22 C23 H23A . . 120.0 ?
C23 C24 C25 . . 120.16(13) ?
C23 C24 H24A . . 119.9 ?
C25 C24 H24A . . 119.9 ?
C26 C25 C24 . . 119.92(13) ?
C26 C25 H25A . . 120.0 ?
C24 C25 H25A . . 120.0 ?
C25 C26 C21 . . 119.94(13) ?
C25 C26 H26A . . 120.0 ?
C21 C26 H26A . . 120.0 ?
O5 C27 O6 . . 125.19(12) ?
O5 C27 C28 . . 117.15(11) ?
O6 C27 C28 . . 117.66(11) ?
C33 C28 C29 . . 119.27(12) ?
C33 C28 C27 . . 120.46(12) ?
C29 C28 C27 . . 120.27(11) ?
C30 C29 C28 . . 120.22(13) ?
C30 C29 H29A . . 119.9 ?
C28 C29 H29A . . 119.9 ?
C31 C30 C29 . . 120.09(13) ?
C31 C30 H30A . . 120.0 ?
C29 C30 H30A . . 120.0 ?
C32 C31 C30 . . 119.87(13) ?
C32 C31 H31A . . 120.1 ?
C30 C31 H31A . . 120.1 ?
C31 C32 C33 . . 120.20(14) ?
C31 C32 H32A . . 119.9 ?
C33 C32 H32A . . 119.9 ?
C28 C33 C32 . . 120.33(13) ?
C28 C33 H33A . . 119.8 ?
C32 C33 H33A . . 119.8 ?
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 O4 2_566 2.3856(10) y
Nd1 O6 . 2.4060(10) y
Nd1 O5 2_566 2.4230(10) y
Nd1 O2 . 2.4600(10) y
Nd1 O3 . 2.4810(10) y
Nd1 O1 . 2.5475(10) y
Nd1 N1 . 2.6288(12) y
Nd1 N2 . 2.6870(11) y
Nd1 O4 . 2.8039(10) y
O1 C13 . 1.2591(16) ?
O2 C13 . 1.2781(16) ?
O3 C20 . 1.2553(16) ?
O4 C20 . 1.2736(15) ?
O4 Nd1 2_566 2.3855(10) ?
O5 C27 . 1.2607(16) ?
O5 Nd1 2_566 2.4230(10) ?
O6 C27 . 1.2684(16) ?
N1 C2 . 1.3304(17) ?
N1 C1 . 1.3579(17) ?
N2 C11 . 1.3266(17) ?
N2 C12 . 1.3636(17) ?
C1 C5 . 1.4122(19) ?
C1 C12 . 1.4427(18) ?
C2 C3 . 1.404(2) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.378(2) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.408(2) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.438(2) ?
C6 C7 . 1.351(2) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.435(2) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.408(2) ?
C8 C12 . 1.4118(18) ?
C9 C10 . 1.376(2) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.407(2) ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9300 ?
C13 C14 . 1.4996(18) ?
C14 C19 . 1.3879(19) ?
C14 C15 . 1.3942(19) ?
C15 C16 . 1.393(2) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.385(3) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.390(3) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.396(2) ?
C18 H18A . 0.9300 ?
C19 H19A . 0.9300 ?
C20 C21 . 1.4932(17) ?
C21 C26 . 1.3925(18) ?
C21 C22 . 1.3974(18) ?
C22 C23 . 1.3887(19) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.389(2) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.395(2) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.3929(19) ?
C25 H25A . 0.9300 ?
C26 H26A . 0.9300 ?
C27 C28 . 1.5034(17) ?
C28 C33 . 1.3918(19) ?
C28 C29 . 1.3965(19) ?
C29 C30 . 1.3939(19) ?
C29 H29A . 0.9300 ?
C30 C31 . 1.390(2) ?
C30 H30A . 0.9300 ?
C31 C32 . 1.385(2) ?
C31 H31A . 0.9300 ?
C32 C33 . 1.394(2) ?
C32 H32A . 0.9300 ?
C33 H33A . 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
_geom_hbond_publ_flag
C3 H3A O1 2_567 0.93 2.57 3.4729(19) 163 yes
C11 H11A O6 . 0.93 2.50 3.1239(19) 125 yes
C26 H26A O2 2_566 0.93 2.56 3.4393(19) 158 yes
C7 H7A Cg1 2_666 0.93 2.89 3.4554(18) 121 yes
C16 H16A Cg2 1_566 0.93 2.98 3.7544(18) 141 yes
C17 H17A Cg3 2_677 0.93 2.94 3.7287(19) 143 yes
C24 H24A Cg4 2_556 0.93 2.81 3.6620(17) 153 yes
C30 H30A Cg5 1_554 0.93 2.73 3.6435(18) 167 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 Nd1 O1 C13 2_566 . . . -98.30(8) ?
O6 Nd1 O1 C13 . . . . -41.56(9) ?
O5 Nd1 O1 C13 2_566 . . . 179.68(8) ?
O2 Nd1 O1 C13 . . . . 1.33(7) ?
O3 Nd1 O1 C13 . . . . 124.60(8) ?
N1 Nd1 O1 C13 . . . . 98.18(8) ?
N2 Nd1 O1 C13 . . . . 49.60(8) ?
O4 Nd1 O1 C13 . . . . -154.52(7) ?
C20 Nd1 O1 C13 . . . . 165.30(8) ?
Nd1 Nd1 O1 C13 2_566 . . . -122.72(7) ?
O4 Nd1 O2 C13 2_566 . . . 73.69(8) ?
O6 Nd1 O2 C13 . . . . 146.72(8) ?
O5 Nd1 O2 C13 2_566 . . . -3.38(10) ?
O3 Nd1 O2 C13 . . . . -130.13(8) ?
O1 Nd1 O2 C13 . . . . -1.31(7) ?
N1 Nd1 O2 C13 . . . . -73.41(8) ?
N2 Nd1 O2 C13 . . . . -135.39(8) ?
O4 Nd1 O2 C13 . . . . 130.12(9) ?
C20 Nd1 O2 C13 . . . . -155.92(10) ?
Nd1 Nd1 O2 C13 2_566 . . . 89.53(8) ?
O4 Nd1 O3 C20 2_566 . . . -7.61(10) ?
O6 Nd1 O3 C20 . . . . -74.92(9) ?
O5 Nd1 O3 C20 2_566 . . . 61.73(9) ?
O2 Nd1 O3 C20 . . . . -157.25(8) ?
O1 Nd1 O3 C20 . . . . 115.79(9) ?
N1 Nd1 O3 C20 . . . . 142.18(9) ?
N2 Nd1 O3 C20 . . . . -151.59(10) ?
O4 Nd1 O3 C20 . . . . -5.11(7) ?
C13 Nd1 O3 C20 . . . . 160.95(8) ?
Nd1 Nd1 O3 C20 2_566 . . . -6.30(8) ?
O4 Nd1 O4 C20 2_566 . . . -177.11(9) ?
O6 Nd1 O4 C20 . . . . 107.28(8) ?
O5 Nd1 O4 C20 2_566 . . . -93.26(8) ?
O2 Nd1 O4 C20 . . . . 124.56(10) ?
O3 Nd1 O4 C20 . . . . 4.93(7) ?
O1 Nd1 O4 C20 . . . . -120.82(8) ?
N1 Nd1 O4 C20 . . . . -29.59(8) ?
N2 Nd1 O4 C20 . . . . 35.95(8) ?
C13 Nd1 O4 C20 . . . . -154.15(10) ?
Nd1 Nd1 O4 C20 2_566 . . . -177.11(9) ?
O4 Nd1 O4 Nd1 2_566 . . 2_566 0.0 ?
O6 Nd1 O4 Nd1 . . . 2_566 -75.61(4) ?
O5 Nd1 O4 Nd1 2_566 . . 2_566 83.85(4) ?
O2 Nd1 O4 Nd1 . . . 2_566 -58.33(10) ?
O3 Nd1 O4 Nd1 . . . 2_566 -177.96(6) ?
O1 Nd1 O4 Nd1 . . . 2_566 56.29(6) ?
N1 Nd1 O4 Nd1 . . . 2_566 147.52(3) ?
N2 Nd1 O4 Nd1 . . . 2_566 -146.94(3) ?
C13 Nd1 O4 Nd1 . . . 2_566 22.96(11) ?
C20 Nd1 O4 Nd1 . . . 2_566 177.11(9) ?
O4 Nd1 O6 C27 2_566 . . . -24.01(12) ?
O5 Nd1 O6 C27 2_566 . . . 31.03(14) ?
O2 Nd1 O6 C27 . . . . -115.64(13) ?
O3 Nd1 O6 C27 . . . . 105.61(12) ?
O1 Nd1 O6 C27 . . . . -82.91(13) ?
N1 Nd1 O6 C27 . . . . 166.87(11) ?
N2 Nd1 O6 C27 . . . . 169.17(13) ?
O4 Nd1 O6 C27 . . . . 58.26(12) ?
C13 Nd1 O6 C27 . . . . -100.77(12) ?
C20 Nd1 O6 C27 . . . . 82.26(12) ?
Nd1 Nd1 O6 C27 2_566 . . . 21.25(12) ?
O4 Nd1 N1 C2 2_566 . . . 18.15(14) ?
O6 Nd1 N1 C2 . . . . 178.90(9) ?
O5 Nd1 N1 C2 2_566 . . . -31.09(10) ?
O2 Nd1 N1 C2 . . . . 100.88(10) ?
O3 Nd1 N1 C2 . . . . -114.61(11) ?
O1 Nd1 N1 C2 . . . . 48.65(10) ?
N2 Nd1 N1 C2 . . . . 176.34(11) ?
O4 Nd1 N1 C2 . . . . -88.11(10) ?
C13 Nd1 N1 C2 . . . . 75.05(10) ?
C20 Nd1 N1 C2 . . . . -100.15(10) ?
Nd1 Nd1 N1 C2 2_566 . . . -58.31(12) ?
O4 Nd1 N1 C1 2_566 . . . -176.47(8) ?
O6 Nd1 N1 C1 . . . . -15.72(12) ?
O5 Nd1 N1 C1 2_566 . . . 134.29(10) ?
O2 Nd1 N1 C1 . . . . -93.74(10) ?
O3 Nd1 N1 C1 . . . . 50.77(9) ?
O1 Nd1 N1 C1 . . . . -145.97(10) ?
N2 Nd1 N1 C1 . . . . -18.27(9) ?
O4 Nd1 N1 C1 . . . . 77.27(10) ?
C13 Nd1 N1 C1 . . . . -119.57(10) ?
C20 Nd1 N1 C1 . . . . 65.23(10) ?
Nd1 Nd1 N1 C1 2_566 . . . 107.07(9) ?
O4 Nd1 N2 C11 2_566 . . . -21.91(13) ?
O6 Nd1 N2 C11 . . . . 2.17(10) ?
O5 Nd1 N2 C11 2_566 . . . 143.22(9) ?
O2 Nd1 N2 C11 . . . . -87.28(10) ?
O3 Nd1 N2 C11 . . . . 96.61(11) ?
O1 Nd1 N2 C11 . . . . -125.12(10) ?
N1 Nd1 N2 C11 . . . . -179.55(11) ?
O4 Nd1 N2 C11 . . . . 71.01(10) ?
C13 Nd1 N2 C11 . . . . -105.52(10) ?
C20 Nd1 N2 C11 . . . . 85.41(10) ?
Nd1 Nd1 N2 C11 2_566 . . . 45.18(11) ?
O4 Nd1 N2 C12 2_566 . . . 175.30(8) ?
O6 Nd1 N2 C12 . . . . -160.63(9) ?
O5 Nd1 N2 C12 2_566 . . . -19.57(11) ?
O2 Nd1 N2 C12 . . . . 109.92(9) ?
O3 Nd1 N2 C12 . . . . -66.19(9) ?
O1 Nd1 N2 C12 . . . . 72.08(9) ?
N1 Nd1 N2 C12 . . . . 17.66(8) ?
O4 Nd1 N2 C12 . . . . -91.79(9) ?
C13 Nd1 N2 C12 . . . . 91.68(9) ?
C20 Nd1 N2 C12 . . . . -77.39(9) ?
Nd1 Nd1 N2 C12 2_566 . . . -117.61(8) ?
C2 N1 C1 C5 . . . . 3.41(19) ?
Nd1 N1 C1 C5 . . . . -162.33(10) ?
C2 N1 C1 C12 . . . . -176.14(12) ?
Nd1 N1 C1 C12 . . . . 18.12(15) ?
C1 N1 C2 C3 . . . . -0.8(2) ?
Nd1 N1 C2 C3 . . . . 164.86(11) ?
N1 C2 C3 C4 . . . . -2.1(2) ?
C2 C3 C4 C5 . . . . 2.4(2) ?
C3 C4 C5 C1 . . . . 0.0(2) ?
C3 C4 C5 C6 . . . . 178.85(14) ?
N1 C1 C5 C4 . . . . -3.0(2) ?
C12 C1 C5 C4 . . . . 176.50(12) ?
N1 C1 C5 C6 . . . . 178.08(12) ?
C12 C1 C5 C6 . . . . -2.39(19) ?
C4 C5 C6 C7 . . . . -176.12(14) ?
C1 C5 C6 C7 . . . . 2.7(2) ?
C5 C6 C7 C8 . . . . -0.3(2) ?
C6 C7 C8 C9 . . . . 178.22(14) ?
C6 C7 C8 C12 . . . . -2.5(2) ?
C12 C8 C9 C10 . . . . -2.2(2) ?
C7 C8 C9 C10 . . . . 177.14(14) ?
C8 C9 C10 C11 . . . . 1.2(2) ?
C12 N2 C11 C10 . . . . -1.04(19) ?
Nd1 N2 C11 C10 . . . . -163.83(10) ?
C9 C10 C11 N2 . . . . 0.5(2) ?
C11 N2 C12 C8 . . . . -0.05(18) ?
Nd1 N2 C12 C8 . . . . 163.59(9) ?
C11 N2 C12 C1 . . . . 179.54(11) ?
Nd1 N2 C12 C1 . . . . -16.82(14) ?
C9 C8 C12 N2 . . . . 1.64(19) ?
C7 C8 C12 N2 . . . . -177.71(12) ?
C9 C8 C12 C1 . . . . -177.94(12) ?
C7 C8 C12 C1 . . . . 2.71(18) ?
N1 C1 C12 N2 . . . . -0.35(17) ?
C5 C1 C12 N2 . . . . -179.91(12) ?
N1 C1 C12 C8 . . . . 179.25(11) ?
C5 C1 C12 C8 . . . . -0.30(18) ?
Nd1 O1 C13 O2 . . . . -2.37(13) ?
Nd1 O1 C13 C14 . . . . 177.83(10) ?
Nd1 O2 C13 O1 . . . . 2.47(14) ?
Nd1 O2 C13 C14 . . . . -177.74(10) ?
O1 C13 C14 C19 . . . . 170.57(13) ?
O2 C13 C14 C19 . . . . -9.23(19) ?
Nd1 C13 C14 C19 . . . . -43.6(16) ?
O1 C13 C14 C15 . . . . -7.96(19) ?
O2 C13 C14 C15 . . . . 172.24(12) ?
Nd1 C13 C14 C15 . . . . 137.8(15) ?
C19 C14 C15 C16 . . . . -1.3(2) ?
C13 C14 C15 C16 . . . . 177.23(13) ?
C14 C15 C16 C17 . . . . -0.6(2) ?
C15 C16 C17 C18 . . . . 1.5(2) ?
C16 C17 C18 C19 . . . . -0.5(2) ?
C15 C14 C19 C18 . . . . 2.3(2) ?
C13 C14 C19 C18 . . . . -176.25(13) ?
C17 C18 C19 C14 . . . . -1.4(2) ?
Nd1 O3 C20 O4 . . . . 9.94(14) ?
Nd1 O3 C20 C21 . . . . -169.30(9) ?
Nd1 O4 C20 O3 2_566 . . . -170.2(5) ?
Nd1 O4 C20 O3 . . . . -8.59(12) ?
Nd1 O4 C20 C21 2_566 . . . 9.0(6) ?
Nd1 O4 C20 C21 . . . . 170.64(11) ?
Nd1 O4 C20 Nd1 2_566 . . . -161.6(6) ?
O3 C20 C21 C26 . . . . 157.87(13) ?
O4 C20 C21 C26 . . . . -21.38(19) ?
Nd1 C20 C21 C26 . . . . 112.6(4) ?
O3 C20 C21 C22 . . . . -18.49(18) ?
O4 C20 C21 C22 . . . . 162.26(12) ?
Nd1 C20 C21 C22 . . . . -63.7(4) ?
C26 C21 C22 C23 . . . . 0.2(2) ?
C20 C21 C22 C23 . . . . 176.63(12) ?
C21 C22 C23 C24 . . . . -1.0(2) ?
C22 C23 C24 C25 . . . . 0.9(2) ?
C23 C24 C25 C26 . . . . 0.2(2) ?
C24 C25 C26 C21 . . . . -1.0(2) ?
C22 C21 C26 C25 . . . . 0.8(2) ?
C20 C21 C26 C25 . . . . -175.54(13) ?
Nd1 O5 C27 O6 2_566 . . . 10.3(2) ?
Nd1 O5 C27 C28 2_566 . . . -170.72(9) ?
Nd1 O6 C27 O5 . . . . -28.0(2) ?
Nd1 O6 C27 C28 . . . . 152.96(9) ?
O5 C27 C28 C33 . . . . -172.26(13) ?
O6 C27 C28 C33 . . . . 6.83(18) ?
O5 C27 C28 C29 . . . . 7.60(18) ?
O6 C27 C28 C29 . . . . -173.31(12) ?
C33 C28 C29 C30 . . . . -1.2(2) ?
C27 C28 C29 C30 . . . . 178.96(13) ?
C28 C29 C30 C31 . . . . 1.0(2) ?
C29 C30 C31 C32 . . . . 0.2(2) ?
C30 C31 C32 C33 . . . . -1.3(3) ?
C29 C28 C33 C32 . . . . 0.1(2) ?
C27 C28 C33 C32 . . . . 179.95(14) ?
C31 C32 C33 C28 . . . . 1.1(2) ?
