#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:50:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179599 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/63/4506333.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_4506333
loop_
_publ_author_name
'Gu, Jinzhong'
'Gao, Zhuqing'
'Tang, Yu'
_publ_section_title
;
 pH and Auxiliary Ligand Influence on the Structural Variations of
 5(2′-Carboxylphenyl) Nicotate Coordination Polymers
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3312
_journal_paper_doi               10.1021/cg300442b
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C38 H27 N4 Nd O10'
_chemical_formula_weight         843.88
_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                97.219(16)
_cell_angle_beta                 96.430(18)
_cell_angle_gamma                104.87(2)
_cell_formula_units_Z            2
_cell_length_a                   9.073(16)
_cell_length_b                   13.54(2)
_cell_length_c                   14.06(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1637(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.1286
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10081
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.6920
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0497
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                4183
_reflns_number_total             5950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300442b_si_002.cif
_cod_data_source_block           p-1_(Compound_10)
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506333
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
Nd1 Nd 0.37286(4) 0.35971(3) 0.51337(3) 0.02487(11) Uani 1 1 d .
O5 O 0.5653(4) 0.3507(3) 0.4077(3) 0.0327(10) Uani 1 1 d .
O8 O 1.4022(4) 0.5119(3) 0.3997(3) 0.0322(10) Uani 1 1 d .
O1 O 0.3319(4) 0.2896(3) 0.6655(3) 0.0345(10) Uani 1 1 d .
O2 O 0.5167(4) 0.2510(3) 0.5965(3) 0.0397(11) Uani 1 1 d .
O6 O 0.7212(4) 0.5067(3) 0.4069(3) 0.0361(10) Uani 1 1 d .
N4 N 0.2683(5) 0.1691(3) 0.4241(3) 0.0333(13) Uani 1 1 d .
N3 N 0.0818(5) 0.2675(4) 0.5045(3) 0.0317(12) Uani 1 1 d .
C26 C 1.2920(6) 0.4496(5) 0.3403(4) 0.0296(15) Uani 1 1 d .
C19 C 0.6778(6) 0.4104(5) 0.3816(4) 0.0265(14) Uani 1 1 d .
C20 C 1.1125(6) 0.4282(4) 0.1862(4) 0.0286(15) Uani 1 1 d .
O7 O 1.2201(4) 0.3668(3) 0.3629(3) 0.0391(11) Uani 1 1 d .
C17 C 0.9748(6) 0.3729(4) 0.2243(4) 0.0280(14) Uani 1 1 d .
C25 C 1.2579(6) 0.4690(4) 0.2409(4) 0.0268(14) Uani 1 1 d .
C1 C 0.4483(7) 0.2562(4) 0.6683(5) 0.0324(16) Uani 1 1 d .
N2 N 0.7902(5) 0.2113(4) 0.2217(4) 0.0391(14) Uani 1 1 d .
C23 C 1.3596(8) 0.5240(5) 0.1012(5) 0.0455(19) Uani 1 1 d .
H23 H 1.4421 0.5573 0.0725 0.055 Uiso 1 1 calc R
C6 C 0.4295(7) 0.2094(4) 0.8333(5) 0.0364(16) Uani 1 1 d .
H6 H 0.3272 0.2113 0.8265 0.044 Uiso 1 1 calc R
C11 C 0.2229(8) 0.0943(6) 1.0882(6) 0.059(2) Uani 1 1 d .
H11 H 0.1446 0.0360 1.0926 0.071 Uiso 1 1 calc R
C24 C 1.3804(7) 0.5174(4) 0.1986(4) 0.0335(16) Uani 1 1 d .
H24 H 1.4773 0.5456 0.2357 0.040 Uiso 1 1 calc R
O3 O 0.3283(6) -0.0169(4) 0.8761(4) 0.0709(16) Uani 1 1 d D
H5 H 0.2821 -0.0760 0.8391 0.07(3) Uiso 1 1 d RD
C16 C 0.9151(6) 0.2680(5) 0.1947(4) 0.0359(16) Uani 1 1 d .
H16 H 0.9661 0.2348 0.1529 0.043 Uiso 1 1 calc R
C14 C 0.7682(6) 0.3629(4) 0.3155(4) 0.0291(15) Uani 1 1 d .
C18 C 0.8972(6) 0.4198(4) 0.2853(4) 0.0303(15) Uani 1 1 d .
H18 H 0.9322 0.4908 0.3066 0.036 Uiso 1 1 calc R
C2 C 0.5113(7) 0.2260(4) 0.7588(5) 0.0310(15) Uani 1 1 d .
C35 C 0.1167(7) 0.1192(4) 0.4132(4) 0.0331(16) Uani 1 1 d .
C38 C 0.3599(7) 0.1200(5) 0.3865(5) 0.0422(17) Uani 1 1 d .
H38 H 0.4650 0.1533 0.3960 0.051 Uiso 1 1 calc R
O4 O 0.1271(6) -0.0669(5) 0.9460(5) 0.121(3) Uani 1 1 d .
C15 C 0.7194(6) 0.2586(4) 0.2809(4) 0.0338(16) Uani 1 1 d .
H15 H 0.6313 0.2195 0.3006 0.041 Uiso 1 1 calc R
N1 N 0.7311(6) 0.2052(5) 0.8541(5) 0.0581(17) Uani 1 1 d .
C33 C -0.1038(8) -0.0309(5) 0.3570(5) 0.057(2) Uani 1 1 d .
H33 H -0.1452 -0.0978 0.3230 0.068 Uiso 1 1 calc R
C4 C 0.6482(8) 0.1896(5) 0.9233(5) 0.053(2) Uani 1 1 d .
H4 H 0.6956 0.1773 0.9810 0.064 Uiso 1 1 calc R
C36 C 0.1580(8) -0.0280(5) 0.3217(5) 0.054(2) Uani 1 1 d .
H36 H 0.1222 -0.0942 0.2858 0.064 Uiso 1 1 calc R
C5 C 0.4966(8) 0.1899(4) 0.9179(5) 0.0376(17) Uani 1 1 d .
C7 C 0.4148(7) 0.1791(5) 1.0030(5) 0.0406(17) Uani 1 1 d .
C31 C 0.0191(7) 0.1699(4) 0.4572(4) 0.0329(15) Uani 1 1 d .
C29 C -0.2276(7) 0.1724(6) 0.4988(5) 0.0486(19) Uani 1 1 d .
H29 H -0.3314 0.1405 0.4990 0.058 Uiso 1 1 calc R
C27 C -0.0111(7) 0.3139(5) 0.5442(5) 0.0443(18) Uani 1 1 d .
H27 H 0.0302 0.3820 0.5752 0.053 Uiso 1 1 calc R
C30 C -0.1386(7) 0.1189(5) 0.4521(5) 0.0381(17) Uani 1 1 d .
C13 C 0.2419(9) 0.0003(6) 0.9374(6) 0.071(3) Uani 1 1 d .
C9 C 0.3851(9) 0.2597(6) 1.1552(5) 0.061(2) Uani 1 1 d .
H9 H 0.4191 0.3154 1.2057 0.073 Uiso 1 1 calc R
C34 C 0.0546(8) 0.0185(5) 0.3623(5) 0.0462(18) Uani 1 1 d .
C22 C 1.2187(8) 0.4818(5) 0.0473(5) 0.052(2) Uani 1 1 d .
H22 H 1.2052 0.4847 -0.0187 0.063 Uiso 1 1 calc R
C21 C 1.0958(7) 0.4349(5) 0.0897(4) 0.0464(18) Uani 1 1 d .
H21 H 0.9994 0.4071 0.0520 0.056 Uiso 1 1 calc R
C32 C -0.1941(8) 0.0181(6) 0.4005(5) 0.060(2) Uani 1 1 d .
H32 H -0.2981 -0.0161 0.3965 0.072 Uiso 1 1 calc R
C37 C 0.3096(8) 0.0221(5) 0.3337(5) 0.0517(19) Uani 1 1 d .
H37 H 0.3787 -0.0092 0.3067 0.062 Uiso 1 1 calc R
C12 C 0.2984(7) 0.0978(5) 1.0087(5) 0.0431(17) Uani 1 1 d .
C10 C 0.2651(9) 0.1782(6) 1.1608(5) 0.060(2) Uani 1 1 d .
H10 H 0.2117 0.1792 1.2135 0.072 Uiso 1 1 calc R
O9 O -0.0435(6) 0.7980(4) 0.1082(4) 0.095(2) Uani 1 1 d D
H1W H 0.0501 0.7972 0.1198 0.114 Uiso 1 1 d R
H2W H 0.0080 0.7734 0.0699 0.28(8) Uiso 1 1 d RD
C3 C 0.6614(8) 0.2225(5) 0.7728(5) 0.0446(18) Uani 1 1 d .
H3 H 0.7179 0.2329 0.7219 0.054 Uiso 1 1 calc R
C8 C 0.4552(8) 0.2589(5) 1.0745(5) 0.053(2) Uani 1 1 d .
H8 H 0.5344 0.3164 1.0695 0.064 Uiso 1 1 calc R
O10 O 0.1576(9) 0.3753(5) 0.7970(5) 0.181(4) Uani 1 1 d .
H3W H 0.2095 0.3507 0.7582 0.217 Uiso 1 1 d R
H4W H 0.1225 0.3246 0.8257 0.217 Uiso 1 1 d R
C28 C -0.1657(7) 0.2694(5) 0.5434(5) 0.0477(19) Uani 1 1 d .
H28 H -0.2258 0.3064 0.5735 0.057 Uiso 1 1 calc R
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'
Nd Nd -0.1943 3.0179 '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'
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
O6 Nd1 O8 74.45(17) 2_666 2_766
O6 Nd1 O7 89.13(16) 2_666 1_455
O8 Nd1 O7 127.70(14) 2_766 1_455
O6 Nd1 O5 136.34(13) 2_666 .
O8 Nd1 O5 77.50(16) 2_766 .
O7 Nd1 O5 82.26(18) 1_455 .
O6 Nd1 O1 81.66(15) 2_666 .
O8 Nd1 O1 88.97(15) 2_766 .
O7 Nd1 O1 138.13(15) 1_455 .
O5 Nd1 O1 130.66(14) . .
O6 Nd1 O2 125.54(16) 2_666 .
O8 Nd1 O2 78.08(17) 2_766 .
O7 Nd1 O2 143.52(14) 1_455 .
O5 Nd1 O2 79.12(16) . .
O1 Nd1 O2 51.60(13) . .
O6 Nd1 N3 77.65(17) 2_666 .
O8 Nd1 N3 147.70(14) 2_766 .
O7 Nd1 N3 67.09(15) 1_455 .
O5 Nd1 N3 134.76(15) . .
O1 Nd1 N3 71.04(14) . .
O2 Nd1 N3 106.10(17) . .
O6 Nd1 N4 139.30(16) 2_666 .
O8 Nd1 N4 144.45(14) 2_766 .
O7 Nd1 N4 74.05(15) 1_455 .
O5 Nd1 N4 78.77(14) . .
O1 Nd1 N4 86.78(16) . .
O2 Nd1 N4 71.72(17) . .
N3 Nd1 N4 61.70(15) . .
O6 Nd1 O8 73.01(15) 2_666 1_455
O8 Nd1 O8 78.30(15) 2_766 1_455
O7 Nd1 O8 49.42(12) 1_455 1_455
O5 Nd1 O8 68.99(13) . 1_455
O1 Nd1 O8 153.86(12) . 1_455
O2 Nd1 O8 143.60(13) . 1_455
N3 Nd1 O8 108.70(13) . 1_455
N4 Nd1 O8 116.71(16) . 1_455
O6 Nd1 C26 82.32(17) 2_666 1_455
O8 Nd1 C26 103.55(17) 2_766 1_455
O7 Nd1 C26 24.19(13) 1_455 1_455
O5 Nd1 C26 72.53(16) . 1_455
O1 Nd1 C26 156.17(15) . 1_455
O2 Nd1 C26 150.34(14) . 1_455
N3 Nd1 C26 88.37(16) . 1_455
N4 Nd1 C26 94.03(18) . 1_455
O8 Nd1 C26 25.37(12) 1_455 1_455
O6 Nd1 Nd1 68.80(14) 2_666 2_666
O8 Nd1 Nd1 42.22(10) 2_766 2_666
O7 Nd1 Nd1 85.49(11) 1_455 2_666
O5 Nd1 Nd1 67.90(11) . 2_666
O1 Nd1 Nd1 127.24(9) . 2_666
O2 Nd1 Nd1 115.34(14) . 2_666
N3 Nd1 Nd1 136.75(11) . 2_666
N4 Nd1 Nd1 142.92(12) . 2_666
O8 Nd1 Nd1 36.08(9) 1_455 2_666
C26 Nd1 Nd1 61.37(13) 1_455 2_666
C19 O5 Nd1 138.7(4) . .
C26 O8 Nd1 169.7(4) . 2_766
C26 O8 Nd1 86.9(4) . 1_655
Nd1 O8 Nd1 101.70(15) 2_766 1_655
C1 O1 Nd1 93.9(4) . .
C1 O2 Nd1 92.2(4) . .
C19 O6 Nd1 138.3(4) . 2_666
C38 N4 C35 118.1(5) . .
C38 N4 Nd1 121.2(4) . .
C35 N4 Nd1 120.7(4) . .
C27 N3 C31 117.0(5) . .
C27 N3 Nd1 121.6(4) . .
C31 N3 Nd1 121.4(4) . .
O7 C26 O8 120.2(6) . .
O7 C26 C25 118.8(5) . .
O8 C26 C25 120.6(5) . .
O7 C26 Nd1 53.1(3) . 1_655
O8 C26 Nd1 67.7(3) . 1_655
C25 C26 Nd1 164.8(4) . 1_655
O5 C19 O6 125.1(5) . .
O5 C19 C14 117.4(5) . .
O6 C19 C14 117.5(5) . .
C21 C20 C25 118.4(5) . .
C21 C20 C17 117.2(5) . .
C25 C20 C17 124.3(5) . .
C26 O7 Nd1 102.8(4) . 1_655
C18 C17 C16 116.6(5) . .
C18 C17 C20 124.2(5) . .
C16 C17 C20 119.2(5) . .
C24 C25 C20 120.2(6) . .
C24 C25 C26 117.3(5) . .
C20 C25 C26 121.9(5) . .
O2 C1 O1 120.8(6) . .
O2 C1 C2 118.7(6) . .
O1 C1 C2 120.4(6) . .
C15 N2 C16 117.4(5) . .
C22 C23 C24 119.7(6) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C2 C6 C5 120.3(6) . .
C2 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C10 C11 C12 118.7(7) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C25 C24 C23 120.0(6) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C13 O3 H5 108.2 . .
N2 C16 C17 124.4(5) . .
N2 C16 H16 117.8 . .
C17 C16 H16 117.8 . .
C18 C14 C15 117.7(5) . .
C18 C14 C19 122.7(5) . .
C15 C14 C19 119.6(5) . .
C17 C18 C14 120.4(5) . .
C17 C18 H18 119.8 . .
C14 C18 H18 119.8 . .
C6 C2 C3 117.4(6) . .
C6 C2 C1 122.5(6) . .
C3 C2 C1 119.8(6) . .
N4 C35 C34 122.7(6) . .
N4 C35 C31 118.2(6) . .
C34 C35 C31 119.1(6) . .
N4 C38 C37 123.6(6) . .
N4 C38 H38 118.2 . .
C37 C38 H38 118.2 . .
N2 C15 C14 123.5(5) . .
N2 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
C4 N1 C3 116.4(6) . .
C32 C33 C34 120.0(7) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
N1 C4 C5 125.2(7) . .
N1 C4 H4 117.4 . .
C5 C4 H4 117.4 . .
C37 C36 C34 120.7(6) . .
C37 C36 H36 119.6 . .
C34 C36 H36 119.6 . .
C6 C5 C4 116.7(6) . .
C6 C5 C7 121.8(6) . .
C4 C5 C7 121.3(6) . .
C8 C7 C12 119.0(7) . .
C8 C7 C5 116.8(6) . .
C12 C7 C5 124.1(6) . .
N3 C31 C35 117.8(5) . .
N3 C31 C30 122.0(6) . .
C35 C31 C30 120.2(6) . .
C28 C29 C30 120.3(6) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
N3 C27 C28 124.7(6) . .
N3 C27 H27 117.7 . .
C28 C27 H27 117.7 . .
C29 C30 C32 124.6(6) . .
C29 C30 C31 117.3(6) . .
C32 C30 C31 118.1(6) . .
O4 C13 O3 120.8(8) . .
O4 C13 C12 121.0(7) . .
O3 C13 C12 117.5(7) . .
C10 C9 C8 119.0(7) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C36 C34 C35 116.2(6) . .
C36 C34 C33 123.8(7) . .
C35 C34 C33 119.9(7) . .
C23 C22 C21 120.4(6) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C20 C21 C22 121.2(6) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C33 C32 C30 122.6(7) . .
C33 C32 H32 118.7 . .
C30 C32 H32 118.7 . .
C36 C37 C38 118.7(6) . .
C36 C37 H37 120.6 . .
C38 C37 H37 120.6 . .
C7 C12 C11 121.3(7) . .
C7 C12 C13 126.2(7) . .
C11 C12 C13 112.3(7) . .
C9 C10 C11 119.5(7) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
H1W O9 H2W 52.5 . .
N1 C3 C2 124.0(6) . .
N1 C3 H3 118.0 . .
C2 C3 H3 118.0 . .
C7 C8 C9 122.4(7) . .
C7 C8 H8 118.8 . .
C9 C8 H8 118.8 . .
H3W O10 H4W 102.5 . .
C29 C28 C27 118.7(6) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O6 2.398(4) 2_666
Nd1 O8 2.402(5) 2_766
Nd1 O7 2.423(5) 1_455
Nd1 O5 2.432(4) .
Nd1 O1 2.474(5) .
Nd1 O2 2.513(5) .
Nd1 N3 2.597(6) .
Nd1 N4 2.608(6) .
Nd1 O8 2.741(5) 1_455
Nd1 C26 2.957(7) 1_455
Nd1 Nd1 3.994(5) 2_666
O5 C19 1.251(6) .
O8 C26 1.269(6) .
O8 Nd1 2.402(5) 2_766
O8 Nd1 2.741(5) 1_655
O1 C1 1.250(7) .
O2 C1 1.247(7) .
O6 C19 1.254(6) .
O6 Nd1 2.398(4) 2_666
N4 C38 1.306(7) .
N4 C35 1.350(7) .
N3 C27 1.306(7) .
N3 C31 1.349(7) .
C26 O7 1.242(6) .
C26 C25 1.468(8) .
C26 Nd1 2.957(7) 1_655
C19 C14 1.497(7) .
C20 C21 1.366(8) .
C20 C25 1.389(7) .
C20 C17 1.476(7) .
O7 Nd1 2.423(5) 1_655
C17 C18 1.365(7) .
C17 C16 1.375(7) .
C25 C24 1.376(7) .
C1 C2 1.483(8) .
N2 C15 1.309(7) .
N2 C16 1.319(7) .
C23 C22 1.354(8) .
C23 C24 1.379(8) .
C23 H23 0.9300 .
C6 C2 1.359(8) .
C6 C5 1.361(8) .
C6 H6 0.9300 .
C11 C10 1.370(9) .
C11 C12 1.375(8) .
C11 H11 0.9300 .
C24 H24 0.9300 .
O3 C13 1.267(8) .
O3 H5 0.8724 .
C16 H16 0.9300 .
C14 C18 1.369(7) .
C14 C15 1.373(7) .
C18 H18 0.9300 .
C2 C3 1.368(8) .
C35 C34 1.399(8) .
C35 C31 1.402(8) .
C38 C37 1.373(8) .
C38 H38 0.9300 .
O4 C13 1.223(8) .
C15 H15 0.9300 .
N1 C4 1.300(8) .
N1 C3 1.320(7) .
C33 C32 1.332(9) .
C33 C34 1.410(9) .
C33 H33 0.9300 .
C4 C5 1.370(9) .
C4 H4 0.9300 .
C36 C37 1.350(8) .
C36 C34 1.391(9) .
C36 H36 0.9300 .
C5 C7 1.480(8) .
C7 C8 1.324(8) .
C7 C12 1.334(8) .
C31 C30 1.410(8) .
C29 C28 1.330(8) .
C29 C30 1.381(8) .
C29 H29 0.9300 .
C27 C28 1.376(8) .
C27 H27 0.9300 .
C30 C32 1.400(9) .
C13 C12 1.488(9) .
C9 C10 1.354(9) .
C9 C8 1.362(9) .
C9 H9 0.9300 .
C22 C21 1.371(8) .
C22 H22 0.9300 .
C21 H21 0.9300 .
C32 H32 0.9300 .
C37 H37 0.9300 .
C10 H10 0.9300 .
O9 H1W 0.8496 .
O9 H2W 0.8428 .
C3 H3 0.9300 .
C8 H8 0.9300 .
O10 H3W 0.8505 .
O10 H4W 0.8505 .
C28 H28 0.9300 .
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
O10 H4W O9 0.85 2.01 2.864(9) 178.2 2_566
O10 H3W O1 0.85 2.04 2.886(7) 179.1 .
O9 H1W N1 0.85 1.99 2.837(9) 179.6 2_666
O9 H1W N1 0.85 1.99 2.837(9) 179.6 2_666
O3 H5 N2 0.87 1.84 2.699(8) 168.1 2_656
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_4
O6 Nd1 O5 C19 15.3(6) 2_666 .
O8 Nd1 O5 C19 -35.7(5) 2_766 .
O7 Nd1 O5 C19 95.8(6) 1_455 .
O1 Nd1 O5 C19 -113.3(5) . .
O2 Nd1 O5 C19 -115.7(6) . .
N3 Nd1 O5 C19 142.3(5) . .
N4 Nd1 O5 C19 171.0(6) . .
O8 Nd1 O5 C19 46.4(5) 1_455 .
C26 Nd1 O5 C19 73.1(6) 1_455 .
Nd1 Nd1 O5 C19 7.5(5) 2_666 .
O6 Nd1 O1 C1 -143.1(4) 2_666 .
O8 Nd1 O1 C1 -68.7(4) 2_766 .
O7 Nd1 O1 C1 137.6(4) 1_455 .
O5 Nd1 O1 C1 3.8(4) . .
O2 Nd1 O1 C1 6.9(3) . .
N3 Nd1 O1 C1 137.1(4) . .
N4 Nd1 O1 C1 76.0(4) . .
O8 Nd1 O1 C1 -128.9(4) 1_455 .
C26 Nd1 O1 C1 168.7(4) 1_455 .
Nd1 Nd1 O1 C1 -87.9(4) 2_666 .
O6 Nd1 O2 C1 30.6(4) 2_666 .
O8 Nd1 O2 C1 91.4(4) 2_766 .
O7 Nd1 O2 C1 -128.6(4) 1_455 .
O5 Nd1 O2 C1 170.7(4) . .
O1 Nd1 O2 C1 -6.9(3) . .
N3 Nd1 O2 C1 -55.6(4) . .
N4 Nd1 O2 C1 -107.6(4) . .
O8 Nd1 O2 C1 141.9(3) 1_455 .
C26 Nd1 O2 C1 -172.1(4) 1_455 .
Nd1 Nd1 O2 C1 111.7(3) 2_666 .
O6 Nd1 N4 C38 178.4(4) 2_666 .
O8 Nd1 N4 C38 -24.7(6) 2_766 .
O7 Nd1 N4 C38 109.3(5) 1_455 .
O5 Nd1 N4 C38 24.2(4) . .
O1 Nd1 N4 C38 -108.4(5) . .
O2 Nd1 N4 C38 -57.9(5) . .
N3 Nd1 N4 C38 -178.6(5) . .
O8 Nd1 N4 C38 83.6(5) 1_455 .
C26 Nd1 N4 C38 95.5(5) 1_455 .
Nd1 Nd1 N4 C38 50.2(5) 2_666 .
O6 Nd1 N4 C35 0.2(5) 2_666 .
O8 Nd1 N4 C35 157.2(4) 2_766 .
O7 Nd1 N4 C35 -68.9(4) 1_455 .
O5 Nd1 N4 C35 -153.9(4) . .
O1 Nd1 N4 C35 73.5(4) . .
O2 Nd1 N4 C35 123.9(4) . .
N3 Nd1 N4 C35 3.3(4) . .
O8 Nd1 N4 C35 -94.5(4) 1_455 .
C26 Nd1 N4 C35 -82.7(4) 1_455 .
Nd1 Nd1 N4 C35 -128.0(4) 2_666 .
O6 Nd1 N3 C27 -2.7(4) 2_666 .
O8 Nd1 N3 C27 28.0(6) 2_766 .
O7 Nd1 N3 C27 -97.1(5) 1_455 .
O5 Nd1 N3 C27 -148.4(4) . .
O1 Nd1 N3 C27 82.6(5) . .
O2 Nd1 N3 C27 121.1(5) . .
N4 Nd1 N3 C27 179.3(5) . .
O8 Nd1 N3 C27 -69.8(5) 1_455 .
C26 Nd1 N3 C27 -85.2(5) 1_455 .
Nd1 Nd1 N3 C27 -42.1(5) 2_666 .
O6 Nd1 N3 C31 176.1(4) 2_666 .
O8 Nd1 N3 C31 -153.2(4) 2_766 .
O7 Nd1 N3 C31 81.7(4) 1_455 .
O5 Nd1 N3 C31 30.4(5) . .
O1 Nd1 N3 C31 -98.6(4) . .
O2 Nd1 N3 C31 -60.1(4) . .
N4 Nd1 N3 C31 -1.9(4) . .
O8 Nd1 N3 C31 109.0(4) 1_455 .
C26 Nd1 N3 C31 93.6(4) 1_455 .
Nd1 Nd1 N3 C31 136.7(4) 2_666 .
Nd1 O8 C26 O7 155.1(18) 2_766 .
Nd1 O8 C26 O7 7.9(5) 1_655 .
Nd1 O8 C26 C25 -19(2) 2_766 .
Nd1 O8 C26 C25 -165.8(5) 1_655 .
Nd1 O8 C26 Nd1 147(2) 2_766 1_655
Nd1 O5 C19 O6 -2.8(10) . .
Nd1 O5 C19 C14 176.8(3) . .
Nd1 O6 C19 O5 -11.7(10) 2_666 .
Nd1 O6 C19 C14 168.7(4) 2_666 .
O8 C26 O7 Nd1 -9.2(6) . 1_655
C25 C26 O7 Nd1 164.6(4) . 1_655
C21 C20 C17 C18 -110.3(7) . .
C25 C20 C17 C18 73.0(8) . .
C21 C20 C17 C16 67.1(8) . .
C25 C20 C17 C16 -109.7(7) . .
C21 C20 C25 C24 1.8(9) . .
C17 C20 C25 C24 178.5(5) . .
C21 C20 C25 C26 -169.2(6) . .
C17 C20 C25 C26 7.5(9) . .
O7 C26 C25 C24 -141.0(5) . .
O8 C26 C25 C24 32.7(8) . .
Nd1 C26 C25 C24 -87.2(15) 1_655 .
O7 C26 C25 C20 30.3(8) . .
O8 C26 C25 C20 -156.0(5) . .
Nd1 C26 C25 C20 84.0(16) 1_655 .
Nd1 O2 C1 O1 12.5(6) . .
Nd1 O2 C1 C2 -165.1(5) . .
Nd1 O1 C1 O2 -12.7(6) . .
Nd1 O1 C1 C2 164.8(5) . .
C20 C25 C24 C23 -1.1(9) . .
C26 C25 C24 C23 170.4(5) . .
C22 C23 C24 C25 -0.7(9) . .
C15 N2 C16 C17 -0.2(9) . .
C18 C17 C16 N2 -0.3(9) . .
C20 C17 C16 N2 -177.9(5) . .
O5 C19 C14 C18 -177.2(5) . .
O6 C19 C14 C18 2.4(8) . .
O5 C19 C14 C15 4.4(8) . .
O6 C19 C14 C15 -175.9(5) . .
C16 C17 C18 C14 1.0(8) . .
C20 C17 C18 C14 178.4(5) . .
C15 C14 C18 C17 -1.1(8) . .
C19 C14 C18 C17 -179.5(5) . .
C5 C6 C2 C3 -0.2(9) . .
C5 C6 C2 C1 -174.7(5) . .
O2 C1 C2 C6 -166.6(6) . .
O1 C1 C2 C6 15.8(9) . .
O2 C1 C2 C3 19.1(8) . .
O1 C1 C2 C3 -158.5(6) . .
C38 N4 C35 C34 -0.9(9) . .
Nd1 N4 C35 C34 177.3(4) . .
C38 N4 C35 C31 177.2(5) . .
Nd1 N4 C35 C31 -4.6(7) . .
C35 N4 C38 C37 2.3(9) . .
Nd1 N4 C38 C37 -175.8(5) . .
C16 N2 C15 C14 0.1(9) . .
C18 C14 C15 N2 0.5(9) . .
C19 C14 C15 N2 178.9(5) . .
C3 N1 C4 C5 0.0(11) . .
C2 C6 C5 C4 0.9(9) . .
C2 C6 C5 C7 175.4(6) . .
N1 C4 C5 C6 -0.8(10) . .
N1 C4 C5 C7 -175.4(7) . .
C6 C5 C7 C8 -103.4(7) . .
C4 C5 C7 C8 70.9(8) . .
C6 C5 C7 C12 72.2(9) . .
C4 C5 C7 C12 -113.5(8) . .
C27 N3 C31 C35 179.3(5) . .
Nd1 N3 C31 C35 0.4(7) . .
C27 N3 C31 C30 -1.3(9) . .
Nd1 N3 C31 C30 179.8(4) . .
N4 C35 C31 N3 2.7(8) . .
C34 C35 C31 N3 -179.1(5) . .
N4 C35 C31 C30 -176.6(5) . .
C34 C35 C31 C30 1.6(9) . .
C31 N3 C27 C28 2.1(9) . .
Nd1 N3 C27 C28 -179.1(5) . .
C28 C29 C30 C32 -177.8(6) . .
C28 C29 C30 C31 2.2(10) . .
N3 C31 C30 C29 -0.7(9) . .
C35 C31 C30 C29 178.6(6) . .
N3 C31 C30 C32 179.3(6) . .
C35 C31 C30 C32 -1.3(9) . .
C37 C36 C34 C35 1.5(10) . .
C37 C36 C34 C33 -176.7(7) . .
N4 C35 C34 C36 -1.0(9) . .
C31 C35 C34 C36 -179.1(6) . .
N4 C35 C34 C33 177.3(6) . .
C31 C35 C34 C33 -0.8(9) . .
C32 C33 C34 C36 177.9(7) . .
C32 C33 C34 C35 -0.2(10) . .
C24 C23 C22 C21 1.7(10) . .
C25 C20 C21 C22 -0.8(10) . .
C17 C20 C21 C22 -177.8(6) . .
C23 C22 C21 C20 -0.9(11) . .
C34 C33 C32 C30 0.4(11) . .
C29 C30 C32 C33 -179.6(7) . .
C31 C30 C32 C33 0.3(11) . .
C34 C36 C37 C38 -0.3(11) . .
N4 C38 C37 C36 -1.8(10) . .
C8 C7 C12 C11 -1.7(10) . .
C5 C7 C12 C11 -177.2(6) . .
C8 C7 C12 C13 -177.4(7) . .
C5 C7 C12 C13 7.1(11) . .
C10 C11 C12 C7 2.6(11) . .
C10 C11 C12 C13 178.8(6) . .
O4 C13 C12 C7 -174.9(8) . .
O3 C13 C12 C7 15.0(12) . .
O4 C13 C12 C11 9.1(11) . .
O3 C13 C12 C11 -161.0(7) . .
C8 C9 C10 C11 3.9(11) . .
C12 C11 C10 C9 -3.7(11) . .
C4 N1 C3 C2 0.8(10) . .
C6 C2 C3 N1 -0.7(10) . .
C1 C2 C3 N1 173.9(6) . .
C12 C7 C8 C9 1.9(11) . .
C5 C7 C8 C9 177.8(6) . .
C10 C9 C8 C7 -3.0(11) . .
C30 C29 C28 C27 -1.7(10) . .
N3 C27 C28 C29 -0.6(10) . .
