#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:19:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179572 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503711.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_4503711
loop_
_publ_author_name
'Ye, Junwei'
'Zhang, Jingying'
'Ning, Guiling'
'Tian, Ge'
'Chen, Yan'
'Wang, Yue'
_publ_section_title
;
 Lanthanide Coordination Polymers Constructed from Dinuclear Building
 Blocks: Novel Structure Evolution from One-Dimensional Chains to
 Three-Dimensional Architectures
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3098
_journal_paper_doi               10.1021/cg800310j
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C48 H25 N7 Nd2 O18'
_chemical_formula_weight         1276.23
_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                103.85(3)
_cell_angle_beta                 90.16(3)
_cell_angle_gamma                115.30(3)
_cell_formula_units_Z            2
_cell_length_a                   12.845(3)
_cell_length_b                   14.724(3)
_cell_length_c                   14.778(3)
_cell_measurement_reflns_used    11475
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.14
_cell_volume                     2435.8(12)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    SHELXP97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'Omega scan'
_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  0.033376
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10483
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  0.6349
_exptl_absorpt_correction_T_min  0.4698
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Higashi (1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10483
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0731P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                8695
_reflns_number_total             10483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800310j-file003.cif
_cod_data_source_block           9
_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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2435.7(8)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4503711
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 0.364555(16) 0.860151(14) 0.438836(13) 0.01881(7) Uani 1 1 d .
Nd2 Nd 1.068455(16) 1.148518(14) -0.034263(13) 0.01970(7) Uani 1 1 d .
O1 O 0.1862(3) 0.7652(2) 0.3317(2) 0.0388(8) Uani 1 1 d .
O2 O 0.2989(2) 0.6858(2) 0.3177(2) 0.0302(6) Uani 1 1 d .
O3 O 0.1378(3) 0.3164(2) 0.0935(2) 0.0377(7) Uani 1 1 d .
O4 O 0.0196(3) 0.2925(2) -0.0279(2) 0.0355(7) Uani 1 1 d .
O5 O -0.2324(3) 0.4746(3) 0.0318(3) 0.0516(9) Uani 1 1 d .
O6 O -0.2139(3) 0.5687(3) 0.1718(3) 0.0609(11) Uani 1 1 d .
O7 O 0.5248(2) 0.8343(2) 0.49933(19) 0.0284(6) Uani 1 1 d .
O8 O 0.6670(2) 0.9904(2) 0.5742(2) 0.0293(6) Uani 1 1 d .
O9 O 0.8980(3) 1.0322(3) 0.8550(2) 0.0451(8) Uani 1 1 d .
O10 O 0.8615(3) 0.8983(3) 0.9139(2) 0.0473(9) Uani 1 1 d .
O11 O 0.6499(5) 0.5493(4) 0.6897(5) 0.106(2) Uani 1 1 d .
O12 O 0.5124(6) 0.5280(3) 0.5975(4) 0.1006(19) Uani 1 1 d .
O13 O 0.4634(3) 0.8795(3) 0.2897(2) 0.0561(11) Uani 1 1 d .
O14 O 0.5516(2) 1.0132(2) 0.41068(18) 0.0270(6) Uani 1 1 d .
O15 O 0.8636(3) 0.9728(3) 0.1189(2) 0.0407(8) Uani 1 1 d .
O16 O 0.9123(3) 1.1120(3) 0.0636(2) 0.0405(8) Uani 1 1 d .
O17 O 0.7089(4) 1.3289(4) 0.1515(4) 0.0928(19) Uani 1 1 d .
O18 O 0.5694(5) 1.2868(4) 0.2319(5) 0.116(3) Uani 1 1 d .
N1 N -0.1798(3) 0.5217(3) 0.1100(3) 0.0349(9) Uani 1 1 d .
N2 N 0.5995(5) 0.5836(3) 0.6516(3) 0.0543(12) Uani 1 1 d .
N3 N 0.6471(5) 1.2732(4) 0.1955(4) 0.0632(15) Uani 1 1 d .
N4 N 0.1923(3) 0.8540(3) 0.5460(2) 0.0299(7) Uani 1 1 d .
N5 N 0.2657(3) 0.7011(3) 0.5140(3) 0.0328(8) Uani 1 1 d .
N6 N 1.2834(3) 1.2576(4) -0.0580(3) 0.0499(11) Uani 1 1 d .
N7 N 1.1123(3) 1.1913(3) -0.1991(3) 0.0304(8) Uani 1 1 d .
C1 C 0.1178(3) 0.5999(3) 0.2196(3) 0.0254(8) Uani 1 1 d .
C2 C 0.1365(3) 0.5146(3) 0.1739(3) 0.0269(8) Uani 1 1 d .
H2A H 0.2047 0.5117 0.1903 0.032 Uiso 1 1 calc R
C3 C 0.0540(3) 0.4343(3) 0.1043(3) 0.0258(8) Uani 1 1 d .
C4 C -0.0493(4) 0.4376(3) 0.0806(3) 0.0284(8) Uani 1 1 d .
H4A H -0.1039 0.3856 0.0322 0.034 Uiso 1 1 calc R
C5 C -0.0688(3) 0.5197(3) 0.1305(3) 0.0265(8) Uani 1 1 d .
C6 C 0.0130(3) 0.6017(3) 0.1995(3) 0.0273(8) Uani 1 1 d .
H6A H -0.0019 0.6566 0.2316 0.033 Uiso 1 1 calc R
C7 C 0.2075(3) 0.6889(3) 0.2944(3) 0.0262(8) Uani 1 1 d .
C8 C 0.0728(4) 0.3423(3) 0.0537(3) 0.0272(8) Uani 1 1 d .
C9 C 0.6505(3) 0.8445(3) 0.6240(3) 0.0243(8) Uani 1 1 d .
C10 C 0.7281(3) 0.9082(3) 0.7032(3) 0.0255(8) Uani 1 1 d .
H10A H 0.7584 0.9801 0.7143 0.031 Uiso 1 1 calc R
C11 C 0.7617(3) 0.8667(3) 0.7666(3) 0.0272(8) Uani 1 1 d .
C12 C 0.7204(4) 0.7588(3) 0.7474(3) 0.0315(9) Uani 1 1 d .
H12A H 0.7448 0.7296 0.7872 0.038 Uiso 1 1 calc R
C13 C 0.6439(4) 0.6973(3) 0.6693(3) 0.0327(9) Uani 1 1 d .
C14 C 0.6055(4) 0.7364(3) 0.6066(3) 0.0292(9) Uani 1 1 d .
H14A H 0.5516 0.6921 0.5546 0.035 Uiso 1 1 calc R
C15 C 0.6102(3) 0.8930(3) 0.5598(3) 0.0232(8) Uani 1 1 d .
C16 C 0.8460(4) 0.9373(4) 0.8520(3) 0.0340(10) Uani 1 1 d .
C17 C 0.6106(3) 1.0339(3) 0.2621(3) 0.0248(8) Uani 1 1 d .
C18 C 0.6902(4) 1.0088(3) 0.2117(3) 0.0256(8) Uani 1 1 d .
H18A H 0.6965 0.9485 0.2128 0.031 Uiso 1 1 calc R
C19 C 0.7608(3) 1.0740(3) 0.1594(3) 0.0260(8) Uani 1 1 d .
C20 C 0.7473(4) 1.1602(3) 0.1530(3) 0.0338(10) Uani 1 1 d .
H20A H 0.7923 1.2027 0.1169 0.041 Uiso 1 1 calc R
C21 C 0.6651(4) 1.1822(4) 0.2018(3) 0.0364(10) Uani 1 1 d .
C22 C 0.5979(4) 1.1220(3) 0.2581(3) 0.0340(10) Uani 1 1 d .
H22A H 0.5457 1.1401 0.2922 0.041 Uiso 1 1 calc R
C23 C 0.5365(4) 0.9696(3) 0.3231(3) 0.0263(8) Uani 1 1 d .
C24 C 0.8523(4) 1.0505(3) 0.1096(3) 0.0292(9) Uani 1 1 d .
C25 C 0.1600(4) 0.9301(4) 0.5664(3) 0.0401(11) Uani 1 1 d .
H25A H 0.1985 0.9875 0.5429 0.048 Uiso 1 1 calc R
C26 C 0.0701(5) 0.9288(5) 0.6218(4) 0.0534(14) Uani 1 1 d .
H26A H 0.0492 0.9833 0.6331 0.064 Uiso 1 1 calc R
C27 C 0.0151(5) 0.8467(5) 0.6579(4) 0.0602(16) Uani 1 1 d .
H27A H -0.0436 0.8446 0.6952 0.072 Uiso 1 1 calc R
C28 C 0.0472(5) 0.7646(5) 0.6389(4) 0.0494(13) Uani 1 1 d .
C29 C -0.0060(6) 0.6762(6) 0.6773(5) 0.074(2) Uani 1 1 d .
H29A H -0.0669 0.6704 0.7131 0.089 Uiso 1 1 calc R
C30 C 0.0309(6) 0.6034(6) 0.6623(6) 0.083(2) Uani 1 1 d .
H30A H -0.0027 0.5489 0.6902 0.100 Uiso 1 1 calc R
C31 C 0.1214(6) 0.6055(5) 0.6043(5) 0.0619(17) Uani 1 1 d .
C32 C 0.1656(6) 0.5311(5) 0.5885(5) 0.076(2) Uani 1 1 d U
H32A H 0.1342 0.4748 0.6144 0.091 Uiso 1 1 calc R
C33 C 0.2527(6) 0.5415(5) 0.5362(5) 0.0682(19) Uani 1 1 d .
H33A H 0.2814 0.4921 0.5248 0.082 Uiso 1 1 calc R
C34 C 0.3001(5) 0.6271(4) 0.4990(4) 0.0471(12) Uani 1 1 d .
H34A H 0.3593 0.6322 0.4615 0.057 Uiso 1 1 calc R
C35 C 0.1753(4) 0.6909(4) 0.5656(3) 0.0383(10) Uani 1 1 d .
C36 C 0.1373(4) 0.7720(4) 0.5835(3) 0.0341(10) Uani 1 1 d .
C37 C 1.3674(5) 1.2934(7) 0.0103(5) 0.088(2) Uani 1 1 d U
H37A H 1.3477 1.2862 0.0696 0.106 Uiso 1 1 calc R
C38 C 1.4842(6) 1.3416(8) -0.0009(6) 0.103(3) Uani 1 1 d U
H38A H 1.5407 1.3692 0.0505 0.124 Uiso 1 1 calc R
C39 C 1.5150(6) 1.3479(7) -0.0882(6) 0.092(3) Uani 1 1 d U
H39A H 1.5929 1.3765 -0.0974 0.110 Uiso 1 1 calc R
C40 C 1.4291(5) 1.3114(5) -0.1638(5) 0.0601(16) Uani 1 1 d .
C41 C 1.4565(6) 1.3214(6) -0.2551(5) 0.0672(18) Uani 1 1 d .
H41A H 1.5335 1.3503 -0.2666 0.081 Uiso 1 1 calc R
C42 C 1.3714(6) 1.2892(6) -0.3246(5) 0.0695(19) Uani 1 1 d .
H42A H 1.3902 1.2947 -0.3844 0.083 Uiso 1 1 calc R
C43 C 1.2516(5) 1.2463(4) -0.3086(4) 0.0472(12) Uani 1 1 d .
C44 C 1.1629(6) 1.2212(5) -0.3757(4) 0.0616(16) Uani 1 1 d .
H44A H 1.1789 1.2293 -0.4354 0.074 Uiso 1 1 calc R
C45 C 1.0487(6) 1.1835(5) -0.3546(4) 0.0583(15) Uani 1 1 d .
H45A H 0.9881 1.1689 -0.3988 0.070 Uiso 1 1 calc R
C46 C 1.0281(4) 1.1687(4) -0.2669(3) 0.0417(11) Uani 1 1 d .
H46A H 0.9517 1.1415 -0.2537 0.050 Uiso 1 1 calc R
C47 C 1.2225(4) 1.2323(3) -0.2192(3) 0.0335(9) Uani 1 1 d .
C48 C 1.3131(4) 1.2661(4) -0.1456(4) 0.0399(11) Uani 1 1 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
O14 Nd1 O1 142.37(10) 2_676 .
O14 Nd1 O8 75.70(10) 2_676 2_676
O1 Nd1 O8 81.92(10) . 2_676
O14 Nd1 O7 72.17(10) 2_676 .
O1 Nd1 O7 140.24(10) . .
O8 Nd1 O7 136.16(10) 2_676 .
O14 Nd1 O2 156.63(10) 2_676 .
O1 Nd1 O2 52.54(10) . .
O8 Nd1 O2 127.56(10) 2_676 .
O7 Nd1 O2 88.49(10) . .
O14 Nd1 O13 122.30(10) 2_676 .
O1 Nd1 O13 84.61(13) . .
O8 Nd1 O13 84.84(12) 2_676 .
O7 Nd1 O13 87.82(13) . .
O2 Nd1 O13 68.26(10) . .
O14 Nd1 O14 72.70(10) 2_676 .
O1 Nd1 O14 124.84(11) . .
O8 Nd1 O14 66.86(9) 2_676 .
O7 Nd1 O14 75.56(10) . .
O2 Nd1 O14 115.84(10) . .
O13 Nd1 O14 49.79(10) . .
O14 Nd1 N5 93.76(11) 2_676 .
O1 Nd1 N5 82.34(12) . .
O8 Nd1 N5 137.00(10) 2_676 .
O7 Nd1 N5 74.64(11) . .
O2 Nd1 N5 67.91(11) . .
O13 Nd1 N5 132.88(12) . .
O14 Nd1 N5 149.84(10) . .
O14 Nd1 N4 71.09(10) 2_676 .
O1 Nd1 N4 74.35(11) . .
O8 Nd1 N4 75.88(11) 2_676 .
O7 Nd1 N4 119.09(10) . .
O2 Nd1 N4 109.29(11) . .
O13 Nd1 N4 153.09(13) . .
O14 Nd1 N4 132.99(10) . .
N5 Nd1 N4 61.38(11) . .
O14 Nd1 C7 162.26(10) 2_676 .
O1 Nd1 C7 26.47(11) . .
O8 Nd1 C7 105.48(11) 2_676 .
O7 Nd1 C7 114.21(11) . .
O2 Nd1 C7 26.07(10) . .
O13 Nd1 C7 75.23(11) . .
O14 Nd1 C7 124.43(10) . .
N5 Nd1 C7 73.14(12) . .
N4 Nd1 C7 91.84(11) . .
O14 Nd1 C23 98.25(11) 2_676 .
O1 Nd1 C23 103.48(12) . .
O8 Nd1 C23 72.65(11) 2_676 .
O7 Nd1 C23 83.24(11) . .
O2 Nd1 C23 92.18(11) . .
O13 Nd1 C23 24.43(11) . .
O14 Nd1 C23 25.55(10) . .
N5 Nd1 C23 150.20(11) . .
N4 Nd1 C23 148.42(11) . .
C7 Nd1 C23 98.96(12) . .
O14 Nd1 Nd1 37.97(7) 2_676 2_676
O1 Nd1 Nd1 147.21(8) . 2_676
O8 Nd1 Nd1 66.38(7) 2_676 2_676
O7 Nd1 Nd1 69.91(7) . 2_676
O2 Nd1 Nd1 145.95(7) . 2_676
O13 Nd1 Nd1 84.42(8) . 2_676
O14 Nd1 Nd1 34.73(6) . 2_676
N5 Nd1 Nd1 126.60(9) . 2_676
N4 Nd1 Nd1 104.25(8) . 2_676
C7 Nd1 Nd1 158.86(8) . 2_676
C23 Nd1 Nd1 60.28(8) . 2_676
O10 Nd2 O15 76.85(12) 2_776 2_775
O10 Nd2 O9 124.34(13) 2_776 1_554
O15 Nd2 O9 80.63(13) 2_775 1_554
O10 Nd2 O16 77.58(12) 2_776 .
O15 Nd2 O16 126.69(11) 2_775 .
O9 Nd2 O16 76.61(13) 1_554 .
O10 Nd2 O4 130.66(11) 2_776 1_665
O15 Nd2 O4 149.48(10) 2_775 1_665
O9 Nd2 O4 90.20(12) 1_554 1_665
O16 Nd2 O4 78.20(11) . 1_665
O10 Nd2 O3 80.13(12) 2_776 1_665
O15 Nd2 O3 140.81(11) 2_775 1_665
O9 Nd2 O3 138.41(12) 1_554 1_665
O16 Nd2 O3 77.39(12) . 1_665
O4 Nd2 O3 52.87(10) 1_665 1_665
O10 Nd2 N6 88.18(14) 2_776 .
O15 Nd2 N6 73.04(14) 2_775 .
O9 Nd2 N6 131.78(13) 1_554 .
O16 Nd2 N6 150.67(14) . .
O4 Nd2 N6 92.63(14) 1_665 .
O3 Nd2 N6 74.96(14) 1_665 .
O10 Nd2 N7 142.87(12) 2_776 .
O15 Nd2 N7 74.03(11) 2_775 .
O9 Nd2 N7 72.70(12) 1_554 .
O16 Nd2 N7 139.03(11) . .
O4 Nd2 N7 75.46(10) 1_665 .
O3 Nd2 N7 109.30(11) 1_665 .
N6 Nd2 N7 61.64(13) . .
O10 Nd2 C8 104.74(13) 2_776 1_665
O15 Nd2 C8 158.26(12) 2_775 1_665
O9 Nd2 C8 114.01(13) 1_554 1_665
O16 Nd2 C8 74.01(12) . 1_665
O4 Nd2 C8 26.68(11) 1_665 1_665
O3 Nd2 C8 26.38(11) 1_665 1_665
N6 Nd2 C8 85.29(14) . 1_665
N7 Nd2 C8 94.40(11) . 1_665
C7 O1 Nd1 95.0(2) . .
C7 O2 Nd1 90.3(2) . .
C8 O3 Nd2 90.1(2) . 1_445
C8 O4 Nd2 93.6(2) . 1_445
C15 O7 Nd1 131.6(2) . .
C15 O8 Nd1 139.1(3) . 2_676
C16 O9 Nd2 121.0(3) . 1_556
C16 O10 Nd2 167.9(4) . 2_776
C23 O13 Nd1 95.9(2) . .
C23 O14 Nd1 160.7(3) . 2_676
C23 O14 Nd1 92.0(2) . .
Nd1 O14 Nd1 107.30(10) 2_676 .
C24 O15 Nd2 138.5(3) . 2_775
C24 O16 Nd2 144.4(3) . .
O6 N1 O5 124.2(4) . .
O6 N1 C5 118.2(4) . .
O5 N1 C5 117.6(4) . .
O11 N2 O12 122.0(5) . .
O11 N2 C13 119.7(5) . .
O12 N2 C13 118.3(5) . .
O17 N3 O18 122.6(5) . .
O17 N3 C21 118.0(4) . .
O18 N3 C21 119.4(4) . .
C25 N4 C36 117.3(4) . .
C25 N4 Nd1 122.5(3) . .
C36 N4 Nd1 120.2(3) . .
C34 N5 C35 117.9(4) . .
C34 N5 Nd1 120.3(3) . .
C35 N5 Nd1 121.7(3) . .
C37 N6 C48 117.8(5) . .
C37 N6 Nd2 121.0(4) . .
C48 N6 Nd2 120.6(3) . .
C46 N7 C47 117.2(4) . .
C46 N7 Nd2 122.9(3) . .
C47 N7 Nd2 119.8(3) . .
C6 C1 C2 120.0(4) . .
C6 C1 C7 118.9(4) . .
C2 C1 C7 121.0(4) . .
C3 C2 C1 120.3(4) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
C2 C3 C4 120.1(4) . .
C2 C3 C8 121.2(4) . .
C4 C3 C8 118.7(4) . .
C5 C4 C3 118.5(4) . .
C5 C4 H4A 120.8 . .
C3 C4 H4A 120.8 . .
C4 C5 C6 122.5(4) . .
C4 C5 N1 119.3(4) . .
C6 C5 N1 118.2(4) . .
C5 C6 C1 118.5(4) . .
C5 C6 H6A 120.7 . .
C1 C6 H6A 120.7 . .
O2 C7 O1 122.2(4) . .
O2 C7 C1 120.0(4) . .
O1 C7 C1 117.9(4) . .
O2 C7 Nd1 63.6(2) . .
O1 C7 Nd1 58.5(2) . .
C1 C7 Nd1 176.2(3) . .
O3 C8 O4 122.6(4) . .
O3 C8 C3 119.6(4) . .
O4 C8 C3 117.9(4) . .
O3 C8 Nd2 63.5(2) . 1_445
O4 C8 Nd2 59.8(2) . 1_445
C3 C8 Nd2 169.9(3) . 1_445
C10 C9 C14 119.6(4) . .
C10 C9 C15 119.5(3) . .
C14 C9 C15 120.8(4) . .
C9 C10 C11 121.3(4) . .
C9 C10 H10A 119.4 . .
C11 C10 H10A 119.4 . .
C10 C11 C12 119.2(4) . .
C10 C11 C16 120.4(4) . .
C12 C11 C16 120.4(4) . .
C13 C12 C11 118.7(4) . .
C13 C12 H12A 120.7 . .
C11 C12 H12A 120.7 . .
C12 C13 C14 123.3(4) . .
C12 C13 N2 117.7(4) . .
C14 C13 N2 118.9(4) . .
C13 C14 C9 117.8(4) . .
C13 C14 H14A 121.1 . .
C9 C14 H14A 121.1 . .
O7 C15 O8 126.3(4) . .
O7 C15 C9 118.0(3) . .
O8 C15 C9 115.7(3) . .
O10 C16 O9 124.6(5) . .
O10 C16 C11 118.6(4) . .
O9 C16 C11 116.9(4) . .
C22 C17 C18 120.1(4) . .
C22 C17 C23 117.3(4) . .
C18 C17 C23 122.6(4) . .
C17 C18 C19 120.3(4) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C20 C19 C18 120.2(4) . .
C20 C19 C24 119.4(4) . .
C18 C19 C24 120.4(4) . .
C19 C20 C21 118.5(4) . .
C19 C20 H20A 120.7 . .
C21 C20 H20A 120.7 . .
C20 C21 C22 122.5(4) . .
C20 C21 N3 120.1(4) . .
C22 C21 N3 117.5(4) . .
C21 C22 C17 118.3(4) . .
C21 C22 H22A 120.9 . .
C17 C22 H22A 120.9 . .
O13 C23 O14 121.4(4) . .
O13 C23 C17 121.5(4) . .
O14 C23 C17 117.1(3) . .
O13 C23 Nd1 59.7(2) . .
O14 C23 Nd1 62.44(19) . .
C17 C23 Nd1 170.0(3) . .
O15 C24 O16 125.4(4) . .
O15 C24 C19 117.5(4) . .
O16 C24 C19 117.1(4) . .
N4 C25 C26 123.7(5) . .
N4 C25 H25A 118.2 . .
C26 C25 H25A 118.2 . .
C27 C26 C25 118.7(5) . .
C27 C26 H26A 120.7 . .
C25 C26 H26A 120.7 . .
C26 C27 C28 119.7(5) . .
C26 C27 H27A 120.2 . .
C28 C27 H27A 120.2 . .
C36 C28 C27 118.0(5) . .
C36 C28 C29 119.6(5) . .
C27 C28 C29 122.3(5) . .
C30 C29 C28 120.6(5) . .
C30 C29 H29A 119.7 . .
C28 C29 H29A 119.7 . .
C29 C30 C31 122.4(6) . .
C29 C30 H30A 118.8 . .
C31 C30 H30A 118.8 . .
C32 C31 C35 117.2(5) . .
C32 C31 C30 124.3(5) . .
C35 C31 C30 118.4(6) . .
C33 C32 C31 120.0(5) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C34 119.4(6) . .
C32 C33 H33A 120.3 . .
C34 C33 H33A 120.3 . .
N5 C34 C33 123.6(5) . .
N5 C34 H34A 118.2 . .
C33 C34 H34A 118.2 . .
N5 C35 C31 121.8(5) . .
N5 C35 C36 118.6(4) . .
C31 C35 C36 119.5(5) . .
N4 C36 C28 122.6(5) . .
N4 C36 C35 118.0(4) . .
C28 C36 C35 119.4(4) . .
N6 C37 C38 123.6(7) . .
N6 C37 H37A 118.2 . .
C38 C37 H37A 118.2 . .
C39 C38 C37 119.1(7) . .
C39 C38 H38A 120.5 . .
C37 C38 H38A 120.5 . .
C38 C39 C40 119.8(6) . .
C38 C39 H39A 120.1 . .
C40 C39 H39A 120.1 . .
C39 C40 C48 117.2(5) . .
C39 C40 C41 122.0(6) . .
C48 C40 C41 120.8(6) . .
C42 C41 C40 120.0(6) . .
C42 C41 H41A 120.0 . .
C40 C41 H41A 120.0 . .
C41 C42 C43 121.3(5) . .
C41 C42 H42A 119.4 . .
C43 C42 H42A 119.4 . .
C44 C43 C47 117.7(5) . .
C44 C43 C42 122.8(5) . .
C47 C43 C42 119.5(5) . .
C43 C44 C45 120.1(5) . .
C43 C44 H44A 120.0 . .
C45 C44 H44A 120.0 . .
C46 C45 C44 118.3(5) . .
C46 C45 H45A 120.9 . .
C44 C45 H45A 120.9 . .
N7 C46 C45 123.7(5) . .
N7 C46 H46A 118.2 . .
C45 C46 H46A 118.1 . .
N7 C47 C43 123.0(5) . .
N7 C47 C48 117.9(4) . .
C43 C47 C48 119.1(4) . .
N6 C48 C40 122.4(5) . .
N6 C48 C47 118.2(4) . .
C40 C48 C47 119.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O14 2.423(3) 2_676
Nd1 O1 2.427(3) .
Nd1 O8 2.450(3) 2_676
Nd1 O7 2.450(3) .
Nd1 O2 2.539(3) .
Nd1 O13 2.560(3) .
Nd1 O14 2.617(3) .
Nd1 N5 2.653(4) .
Nd1 N4 2.707(4) .
Nd1 C7 2.834(4) .
Nd1 C23 2.950(4) .
Nd1 Nd1 4.060(2) 2_676
Nd2 O10 2.357(3) 2_776
Nd2 O15 2.405(3) 2_775
Nd2 O9 2.417(3) 1_554
Nd2 O16 2.422(3) .
Nd2 O4 2.437(3) 1_665
Nd2 O3 2.519(3) 1_665
Nd2 N6 2.609(4) .
Nd2 N7 2.662(4) .
Nd2 C8 2.815(4) 1_665
O1 C7 1.268(5) .
O2 C7 1.246(5) .
O3 C8 1.251(5) .
O3 Nd2 2.519(3) 1_445
O4 C8 1.266(5) .
O4 Nd2 2.437(3) 1_445
O5 N1 1.219(5) .
O6 N1 1.209(5) .
O7 C15 1.250(5) .
O8 C15 1.262(5) .
O8 Nd1 2.450(3) 2_676
O9 C16 1.254(6) .
O9 Nd2 2.417(3) 1_556
O10 C16 1.246(5) .
O10 Nd2 2.357(3) 2_776
O11 N2 1.185(6) .
O12 N2 1.208(7) .
O13 C23 1.227(5) .
O14 C23 1.273(5) .
O14 Nd1 2.423(3) 2_676
O15 C24 1.252(5) .
O15 Nd2 2.405(3) 2_775
O16 C24 1.256(5) .
O17 N3 1.194(6) .
O18 N3 1.203(6) .
N1 C5 1.472(5) .
N2 C13 1.473(6) .
N3 C21 1.476(6) .
N4 C25 1.324(6) .
N4 C36 1.363(6) .
N5 C34 1.314(6) .
N5 C35 1.365(6) .
N6 C37 1.309(8) .
N6 C48 1.369(6) .
N7 C46 1.346(6) .
N7 C47 1.348(6) .
C1 C6 1.389(6) .
C1 C2 1.395(6) .
C1 C7 1.509(5) .
C2 C3 1.386(6) .
C2 H2A 0.9300 .
C3 C4 1.395(6) .
C3 C8 1.499(5) .
C4 C5 1.378(6) .
C4 H4A 0.9300 .
C5 C6 1.385(6) .
C6 H6A 0.9300 .
C8 Nd2 2.815(4) 1_445
C9 C10 1.383(5) .
C9 C14 1.396(5) .
C9 C15 1.522(5) .
C10 C11 1.390(5) .
C10 H10A 0.9300 .
C11 C12 1.395(6) .
C11 C16 1.500(6) .
C12 C13 1.360(6) .
C12 H12A 0.9300 .
C13 C14 1.389(6) .
C14 H14A 0.9300 .
C17 C22 1.389(6) .
C17 C18 1.390(6) .
C17 C23 1.502(5) .
C18 C19 1.398(5) .
C18 H18A 0.9300 .
C19 C20 1.377(6) .
C19 C24 1.508(5) .
C20 C21 1.387(6) .
C20 H20A 0.9300 .
C21 C22 1.389(6) .
C22 H22A 0.9300 .
C25 C26 1.414(7) .
C25 H25A 0.9300 .
C26 C27 1.351(8) .
C26 H26A 0.9300 .
C27 C28 1.406(9) .
C27 H27A 0.9300 .
C28 C36 1.401(6) .
C28 C29 1.442(8) .
C29 C30 1.320(10) .
C29 H29A 0.9300 .
C30 C31 1.440(8) .
C30 H30A 0.9300 .
C31 C32 1.409(9) .
C31 C35 1.410(7) .
C32 C33 1.337(9) .
C32 H32A 0.9300 .
C33 C34 1.392(7) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.444(7) .
C37 C38 1.390(9) .
C37 H37A 0.9300 .
C38 C39 1.363(11) .
C38 H38A 0.9300 .
C39 C40 1.398(9) .
C39 H39A 0.9300 .
C40 C48 1.406(7) .
C40 C41 1.421(8) .
C41 C42 1.339(10) .
C41 H41A 0.9300 .
C42 C43 1.438(8) .
C42 H42A 0.9300 .
C43 C44 1.369(8) .
C43 C47 1.412(6) .
C44 C45 1.396(9) .
C44 H44A 0.9300 .
C45 C46 1.372(7) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 C48 1.422(7) .
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
C38 H38A O5 0.93 2.71 3.281(7) 120.7 1_765
C39 H39A O5 0.93 2.58 3.219(8) 126.4 1_765
C41 H41A O2 0.93 2.51 3.315(7) 145.7 2_775
C12 H12A O3 0.93 2.70 3.608(5) 166.8 2_666
