#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051740.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_7051740
loop_
_publ_author_name
'Bi, Weiyu'
'Wei, Tao'
'Lü, Xingqiang'
'Hui, Yani'
'Song, Jirong'
'Zhao, Shunsheng'
'Wong, Wai-Kwok'
'Jones, Richard A.'
_publ_section_title
;
 Hetero-trinuclear near-infrared (NIR) luminescent Zn2Ln complexes from
 Salen-type Schiff-base ligands
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2326
_journal_paper_doi               10.1039/b9nj00228f
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C54 H48 N9 Nd O14 Zn2'
_chemical_formula_weight         1321.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 97.990(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.654(4)
_cell_length_b                   19.038(5)
_cell_length_c                   19.859(7)
_cell_measurement_temperature    273(2)
_cell_volume                     5487(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       'w 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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15096
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.371(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9512
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.232
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                6429
_reflns_number_total             9512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00228f.txt
_cod_data_source_block           complex5
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7051740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.897920(15) 0.353282(17) 0.544181(13) 0.03996(10) Uani 1 1 d . . .
Zn1 Zn 0.66390(5) 0.35764(4) 0.47697(3) 0.03989(19) Uani 1 1 d . . .
Zn2 Zn 0.90942(5) 0.26112(4) 0.39188(4) 0.0433(2) Uani 1 1 d . . .
C5 C 0.6238(5) 0.2763(4) 0.6187(4) 0.056(2) Uani 1 1 d . . .
C40 C 1.0622(5) 0.3768(5) 0.3581(4) 0.060(2) Uani 1 1 d . . .
O10 O 0.9374(4) 0.4137(3) 0.6644(3) 0.0650(14) Uani 1 1 d . . .
C1 C 0.7400(6) 0.3428(4) 0.6864(4) 0.061(2) Uani 1 1 d . . .
H1A H 0.7900 0.3733 0.6899 0.073 Uiso 1 1 calc R . .
C24 C 0.4453(6) 0.5093(5) 0.4796(5) 0.077(3) Uani 1 1 d . . .
H24A H 0.3869 0.5154 0.4552 0.092 Uiso 1 1 calc R . .
C18 C 0.8591(6) 0.4953(4) 0.3106(4) 0.062(2) Uani 1 1 d . . .
H18A H 0.9074 0.5256 0.3053 0.075 Uiso 1 1 calc R . .
O1 O 0.7400(3) 0.3412(2) 0.5683(2) 0.0413(10) Uani 1 1 d . . .
O2 O 0.7797(3) 0.3922(3) 0.4455(2) 0.0444(11) Uani 1 1 d . . .
N3 N 0.5835(4) 0.4434(3) 0.4985(3) 0.0482(14) Uani 1 1 d . . .
O13 O 0.8321(5) 0.4836(3) 0.5604(3) 0.0747(17) Uani 1 1 d . . .
N9 N 0.9030(8) 0.5134(3) 0.5460(4) 0.0692(16) Uani 1 1 d . . .
O11 O 0.9674(4) 0.4731(3) 0.5306(3) 0.0606(15) Uani 1 1 d . . .
O12 O 0.9144(8) 0.5758(3) 0.5502(5) 0.135(3) Uani 1 1 d . . .
O4 O 0.9796(3) 0.3371(2) 0.4481(2) 0.0432(11) Uani 1 1 d . . .
O7 O 1.0046(3) 0.2421(3) 0.5658(3) 0.0606(14) Uani 1 1 d . . .
O3 O 0.8394(3) 0.2471(3) 0.4709(2) 0.0462(12) Uani 1 1 d . . .
N8 N 1.0222(6) 0.4026(4) 0.6722(4) 0.070(2) Uani 1 1 d . . .
O8 O 1.0536(3) 0.3688(3) 0.6258(3) 0.0690(16) Uani 1 1 d . . .
O5 O 0.9151(4) 0.2627(3) 0.6407(2) 0.0569(13) Uani 1 1 d . . .
C26 C 0.7677(5) 0.1668(4) 0.5351(4) 0.059(2) Uani 1 1 d . . .
H26A H 0.8009 0.1859 0.5741 0.071 Uiso 1 1 calc R . .
C33 C 0.7953(5) 0.2494(4) 0.2596(4) 0.052(2) Uani 1 1 d . . .
C8 C 0.5239(5) 0.2486(4) 0.4373(4) 0.0503(19) Uani 1 1 d . . .
N6 N 1.0052(4) 0.1829(3) 0.3921(3) 0.0531(15) Uani 1 1 d . . .
N5 N 0.9273(4) 0.3165(3) 0.3056(3) 0.0466(14) Uani 1 1 d . . .
O9 O 1.0723(5) 0.4202(4) 0.7256(3) 0.104(2) Uani 1 1 d . . .
O6 O 1.0134(4) 0.1774(3) 0.6572(3) 0.0754(17) Uani 1 1 d . . .
C34 C 0.7282(6) 0.2299(5) 0.2051(4) 0.071(3) Uani 1 1 d . . .
H34A H 0.6823 0.1981 0.2123 0.085 Uiso 1 1 calc R . .
C15 C 0.7164(5) 0.4048(4) 0.3272(3) 0.0494(18) Uani 1 1 d . . .
N4 N 0.7972(4) 0.2264(3) 0.3262(3) 0.0502(14) Uani 1 1 d . . .
C13 C 0.5452(5) 0.2763(4) 0.3753(4) 0.054(2) Uani 1 1 d . . .
N1 N 0.5778(4) 0.2758(3) 0.4962(3) 0.0441(13) Uani 1 1 d . . .
C7 C 0.5719(5) 0.2516(4) 0.5557(3) 0.0557(19) Uani 1 1 d . . .
H7A H 0.5307 0.2150 0.5587 0.067 Uiso 1 1 calc R . .
N2 N 0.6149(4) 0.3281(3) 0.3798(3) 0.0464(14) Uani 1 1 d . . .
N7 N 0.9806(5) 0.2268(4) 0.6213(3) 0.0569(17) Uani 1 1 d . . .
C38 C 0.8620(5) 0.2997(4) 0.2474(4) 0.052(2) Uani 1 1 d . . .
C2 C 0.7076(6) 0.3224(7) 0.7442(4) 0.094(4) Uani 1 1 d . . .
H2A H 0.7347 0.3395 0.7861 0.112 Uiso 1 1 calc R . .
C30 C 0.7336(5) 0.1621(4) 0.4145(4) 0.0533(19) Uani 1 1 d . . .
C39 C 0.9928(5) 0.3582(4) 0.3021(3) 0.059(2) Uani 1 1 d . . .
H39A H 0.9969 0.3787 0.2601 0.070 Uiso 1 1 calc R . .
C45 C 1.0551(5) 0.3637(4) 0.4271(4) 0.0459(18) Uani 1 1 d . . .
C50 C 1.0847(6) 0.1837(4) 0.4333(4) 0.063(2) Uani 1 1 d . . .
H50A H 1.0942 0.2191 0.4657 0.075 Uiso 1 1 calc R . .
C6 C 0.7018(5) 0.3202(4) 0.6227(3) 0.0444(16) Uani 1 1 d . . .
C32 C 0.7388(5) 0.1836(4) 0.3452(4) 0.062(2) Uani 1 1 d . . .
H32A H 0.6957 0.1644 0.3114 0.075 Uiso 1 1 calc R . .
C37 C 0.8622(5) 0.3275(5) 0.1821(4) 0.060(2) Uani 1 1 d . . .
H37A H 0.9063 0.3603 0.1738 0.072 Uiso 1 1 calc R . .
C14 C 0.6426(5) 0.3565(4) 0.3272(3) 0.0529(18) Uani 1 1 d . . .
H14A H 0.6110 0.3441 0.2850 0.063 Uiso 1 1 calc R . .
C20 C 0.7820(5) 0.4208(4) 0.3845(3) 0.0439(17) Uani 1 1 d . . .
C19 C 0.8537(5) 0.4677(4) 0.3739(4) 0.0537(18) Uani 1 1 d . . .
H19A H 0.8977 0.4801 0.4103 0.064 Uiso 1 1 calc R . .
C17 C 0.7953(6) 0.4798(4) 0.2547(4) 0.065(2) Uani 1 1 d . . .
H17A H 0.8001 0.4988 0.2122 0.078 Uiso 1 1 calc R . .
C21 C 0.6137(6) 0.4876(4) 0.5466(4) 0.067(2) Uani 1 1 d . . .
H21A H 0.6721 0.4806 0.5707 0.081 Uiso 1 1 calc R . .
C31 C 0.7822(5) 0.1929(4) 0.4727(4) 0.0435(17) Uani 1 1 d . . .
C27 C 0.7049(6) 0.1129(5) 0.5420(5) 0.071(2) Uani 1 1 d . . .
H27A H 0.6959 0.0970 0.5849 0.085 Uiso 1 1 calc R . .
C25 C 0.4994(5) 0.4540(4) 0.4655(4) 0.063(2) Uani 1 1 d . . .
H25A H 0.4762 0.4226 0.4315 0.075 Uiso 1 1 calc R . .
C22 C 0.5625(6) 0.5449(5) 0.5636(4) 0.075(3) Uani 1 1 d . . .
H22A H 0.5863 0.5757 0.5979 0.090 Uiso 1 1 calc R . .
C12 C 0.4994(6) 0.2479(6) 0.3149(4) 0.079(3) Uani 1 1 d . . .
H12A H 0.5134 0.2636 0.2732 0.094 Uiso 1 1 calc R . .
C10 C 0.4168(7) 0.1719(6) 0.3771(5) 0.092(3) Uani 1 1 d . . .
H10A H 0.3734 0.1363 0.3772 0.110 Uiso 1 1 calc R . .
C9 C 0.4592(6) 0.1962(5) 0.4362(4) 0.071(3) Uani 1 1 d . . .
H9A H 0.4451 0.1776 0.4768 0.085 Uiso 1 1 calc R . .
C36 C 0.7962(7) 0.3056(6) 0.1308(4) 0.083(3) Uani 1 1 d . . .
H36A H 0.7959 0.3237 0.0872 0.100 Uiso 1 1 calc R . .
C41 C 1.1429(7) 0.4070(7) 0.3414(5) 0.110(4) Uani 1 1 d . . .
H41A H 1.1462 0.4175 0.2961 0.132 Uiso 1 1 calc R . .
C29 C 0.6717(6) 0.1069(5) 0.4224(5) 0.077(3) Uani 1 1 d . . .
H29A H 0.6399 0.0856 0.3839 0.092 Uiso 1 1 calc R . .
C46 C 0.9947(6) 0.1315(4) 0.3481(5) 0.074(2) Uani 1 1 d . . .
H46A H 0.9398 0.1294 0.3184 0.089 Uiso 1 1 calc R . .
C16 C 0.7265(6) 0.4364(4) 0.2638(4) 0.061(2) Uani 1 1 d . . .
H16A H 0.6827 0.4262 0.2266 0.073 Uiso 1 1 calc R . .
C47 C 1.0621(8) 0.0784(5) 0.3428(6) 0.102(3) Uani 1 1 d . . .
H47A H 1.0516 0.0426 0.3109 0.123 Uiso 1 1 calc R . .
C48 C 1.1411(8) 0.0821(6) 0.3855(7) 0.100(3) Uani 1 1 d . . .
H48A H 1.1864 0.0482 0.3838 0.120 Uiso 1 1 calc R . .
C49 C 1.1549(6) 0.1346(6) 0.4309(5) 0.085(3) Uani 1 1 d . . .
H49A H 1.2101 0.1382 0.4601 0.102 Uiso 1 1 calc R . .
C28 C 0.6572(7) 0.0839(5) 0.4850(5) 0.086(3) Uani 1 1 d . . .
H28A H 0.6146 0.0483 0.4889 0.103 Uiso 1 1 calc R . .
C11 C 0.4350(8) 0.1976(6) 0.3173(5) 0.102(4) Uani 1 1 d . . .
H11A H 0.4027 0.1805 0.2770 0.122 Uiso 1 1 calc R . .
C35 C 0.7301(6) 0.2572(6) 0.1423(5) 0.079(3) Uani 1 1 d . . .
H35A H 0.6862 0.2431 0.1065 0.095 Uiso 1 1 calc R . .
C23 C 0.4780(6) 0.5547(5) 0.5291(5) 0.082(3) Uani 1 1 d . . .
H23A H 0.4422 0.5926 0.5394 0.099 Uiso 1 1 calc R . .
C4 C 0.5928(6) 0.2549(5) 0.6777(4) 0.079(3) Uani 1 1 d . . .
H4A H 0.5422 0.2250 0.6750 0.094 Uiso 1 1 calc R . .
C3 C 0.6347(6) 0.2765(6) 0.7407(4) 0.092(3) Uani 1 1 d . . .
H3A H 0.6141 0.2603 0.7802 0.110 Uiso 1 1 calc R . .
C44 C 1.1298(5) 0.3794(5) 0.4762(4) 0.066(2) Uani 1 1 d . . .
H44A H 1.1254 0.3714 0.5218 0.080 Uiso 1 1 calc R . .
C43 C 1.2098(6) 0.4066(6) 0.4583(4) 0.090(3) Uani 1 1 d . . .
H43A H 1.2598 0.4153 0.4915 0.108 Uiso 1 1 calc R . .
C42 C 1.2161(7) 0.4216(7) 0.3883(5) 0.120(5) Uani 1 1 d . . .
H42A H 1.2695 0.4408 0.3756 0.144 Uiso 1 1 calc R . .
C53 C 0.840(2) 0.0625(12) 0.1525(12) 0.229(11) Uani 1 1 d . . .
H53A H 0.7821 0.0841 0.1598 0.274 Uiso 1 1 calc R . .
H53B H 0.8281 0.0295 0.1151 0.274 Uiso 1 1 calc R . .
O14 O 0.8809(11) 0.0291(12) 0.2111(8) 0.277(9) Uani 1 1 d . . .
C54 C 0.910(2) 0.1187(12) 0.1375(11) 0.277(14) Uani 1 1 d . . .
H54A H 0.8858 0.1440 0.0971 0.416 Uiso 1 1 calc R . .
H54B H 0.9667 0.0964 0.1310 0.416 Uiso 1 1 calc R . .
H54C H 0.9206 0.1507 0.1751 0.416 Uiso 1 1 calc R . .
C51 C 0.866(2) -0.0860(16) 0.2506(16) 0.33(2) Uani 1 1 d . . .
H51A H 0.8229 -0.1194 0.2636 0.497 Uiso 1 1 calc R . .
H51B H 0.9123 -0.0763 0.2888 0.497 Uiso 1 1 calc R . .
H51C H 0.8954 -0.1051 0.2142 0.497 Uiso 1 1 calc R . .
C52 C 0.822(2) -0.0264(19) 0.2299(19) 0.37(3) Uani 1 1 d . . .
H52B H 0.7901 -0.0095 0.2661 0.438 Uiso 1 1 calc R . .
H52A H 0.7765 -0.0370 0.1912 0.438 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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Nd1 O1 137.17(14) . . ?
O4 Nd1 O11 77.20(17) . . ?
O1 Nd1 O11 120.88(17) . . ?
O4 Nd1 O2 77.71(14) . . ?
O1 Nd1 O2 67.32(14) . . ?
O11 Nd1 O2 84.02(17) . . ?
O4 Nd1 O5 119.85(15) . . ?
O1 Nd1 O5 77.74(15) . . ?
O11 Nd1 O5 133.45(18) . . ?
O2 Nd1 O5 139.35(16) . . ?
O4 Nd1 O3 67.31(14) . . ?
O1 Nd1 O3 77.64(14) . . ?
O11 Nd1 O3 139.23(16) . . ?
O2 Nd1 O3 69.75(15) . . ?
O5 Nd1 O3 83.38(16) . . ?
O4 Nd1 O8 91.05(16) . . ?
O1 Nd1 O8 131.03(16) . . ?
O11 Nd1 O8 68.64(19) . . ?
O2 Nd1 O8 152.22(17) . . ?
O5 Nd1 O8 68.15(17) . . ?
O3 Nd1 O8 129.21(17) . . ?
O4 Nd1 O7 71.15(15) . . ?
O1 Nd1 O7 116.81(16) . . ?
O11 Nd1 O7 120.29(19) . . ?
O2 Nd1 O7 133.39(16) . . ?
O5 Nd1 O7 48.89(15) . . ?
O3 Nd1 O7 66.63(16) . . ?
O8 Nd1 O7 62.90(18) . . ?
O4 Nd1 O10 134.50(16) . . ?
O1 Nd1 O10 87.61(16) . . ?
O11 Nd1 O10 70.29(18) . . ?
O2 Nd1 O10 127.65(16) . . ?
O5 Nd1 O10 68.35(17) . . ?
O3 Nd1 O10 150.39(16) . . ?
O8 Nd1 O10 47.94(17) . . ?
O7 Nd1 O10 98.77(17) . . ?
O4 Nd1 O13 115.93(18) . . ?
O1 Nd1 O13 72.42(19) . . ?
O11 Nd1 O13 48.62(15) . . ?
O2 Nd1 O13 66.82(18) . . ?
O5 Nd1 O13 121.96(19) . . ?
O3 Nd1 O13 134.00(18) . . ?
O8 Nd1 O13 96.7(2) . . ?
O7 Nd1 O13 159.21(18) . . ?
O10 Nd1 O13 61.88(18) . . ?
O4 Nd1 Zn1 105.62(10) . . ?
O1 Nd1 Zn1 34.06(9) . . ?
O11 Nd1 Zn1 108.99(14) . . ?
O2 Nd1 Zn1 34.14(10) . . ?
O5 Nd1 Zn1 106.86(12) . . ?
O3 Nd1 Zn1 64.55(10) . . ?
O8 Nd1 Zn1 162.38(13) . . ?
O7 Nd1 Zn1 127.52(12) . . ?
O10 Nd1 Zn1 114.46(13) . . ?
O13 Nd1 Zn1 71.11(15) . . ?
O4 Nd1 Zn2 33.67(10) . . ?
O1 Nd1 Zn2 106.37(10) . . ?
O11 Nd1 Zn2 106.85(13) . . ?
O2 Nd1 Zn2 65.90(11) . . ?
O5 Nd1 Zn2 107.16(12) . . ?
O3 Nd1 Zn2 34.18(10) . . ?
O8 Nd1 Zn2 116.44(13) . . ?
O7 Nd1 Zn2 68.94(11) . . ?
O10 Nd1 Zn2 164.37(13) . . ?
O13 Nd1 Zn2 128.43(14) . . ?
Zn1 Nd1 Zn2 81.13(2) . . ?
O2 Zn1 O1 86.83(16) . . ?
O2 Zn1 N2 89.9(2) . . ?
O1 Zn1 N2 152.2(2) . . ?
O2 Zn1 N1 150.4(2) . . ?
O1 Zn1 N1 89.56(19) . . ?
N2 Zn1 N1 79.9(2) . . ?
O2 Zn1 N3 109.5(2) . . ?
O1 Zn1 N3 101.16(19) . . ?
N2 Zn1 N3 105.9(2) . . ?
N1 Zn1 N3 100.0(2) . . ?
O2 Zn1 Nd1 45.44(12) . . ?
O1 Zn1 Nd1 42.64(11) . . ?
N2 Zn1 Nd1 123.38(16) . . ?
N1 Zn1 Nd1 120.03(15) . . ?
N3 Zn1 Nd1 119.33(16) . . ?
O3 Zn2 O4 86.53(18) . . ?
O3 Zn2 N6 109.1(2) . . ?
O4 Zn2 N6 102.9(2) . . ?
O3 Zn2 N4 90.1(2) . . ?
O4 Zn2 N4 151.6(2) . . ?
N6 Zn2 N4 104.7(2) . . ?
O3 Zn2 N5 148.8(2) . . ?
O4 Zn2 N5 88.8(2) . . ?
N6 Zn2 N5 102.0(2) . . ?
N4 Zn2 N5 79.6(2) . . ?
O3 Zn2 Nd1 45.92(14) . . ?
O4 Zn2 Nd1 41.37(12) . . ?
N6 Zn2 Nd1 118.41(17) . . ?
N4 Zn2 Nd1 125.05(16) . . ?
N5 Zn2 Nd1 119.11(16) . . ?
C4 C5 C6 119.3(7) . . ?
C4 C5 C7 116.3(7) . . ?
C6 C5 C7 124.4(6) . . ?
C41 C40 C45 118.9(7) . . ?
C41 C40 C39 116.6(7) . . ?
C45 C40 C39 124.5(7) . . ?
N8 O10 Nd1 97.4(5) . . ?
C2 C1 C6 122.8(8) . . ?
C25 C24 C23 119.0(8) . . ?
C17 C18 C19 122.3(8) . . ?
C6 O1 Zn1 121.9(4) . . ?
C6 O1 Nd1 134.2(4) . . ?
Zn1 O1 Nd1 103.29(16) . . ?
C20 O2 Zn1 123.2(4) . . ?
C20 O2 Nd1 136.0(4) . . ?
Zn1 O2 Nd1 100.41(17) . . ?
C21 N3 C25 117.4(7) . . ?
C21 N3 Zn1 120.7(5) . . ?
C25 N3 Zn1 121.9(5) . . ?
N9 O13 Nd1 93.9(4) . . ?
O12 N9 O13 123.0(10) . . ?
O12 N9 O11 120.5(10) . . ?
O13 N9 O11 116.4(6) . . ?
N9 O11 Nd1 101.1(5) . . ?
C45 O4 Zn2 118.6(4) . . ?
C45 O4 Nd1 136.4(4) . . ?
Zn2 O4 Nd1 104.96(17) . . ?
N7 O7 Nd1 95.6(4) . . ?
C31 O3 Zn2 121.0(4) . . ?
C31 O3 Nd1 139.1(4) . . ?
Zn2 O3 Nd1 99.90(19) . . ?
O9 N8 O10 121.2(8) . . ?
O9 N8 O8 121.8(8) . . ?
O10 N8 O8 116.9(7) . . ?
N8 O8 Nd1 97.7(5) . . ?
N7 O5 Nd1 97.7(4) . . ?
C31 C26 C27 122.6(7) . . ?
N4 C33 C38 116.9(7) . . ?
N4 C33 C34 124.6(7) . . ?
C38 C33 C34 118.3(7) . . ?
C9 C8 N1 125.7(7) . . ?
C9 C8 C13 119.5(7) . . ?
N1 C8 C13 114.7(6) . . ?
C50 N6 C46 115.7(7) . . ?
C50 N6 Zn2 122.4(5) . . ?
C46 N6 Zn2 121.8(6) . . ?
C39 N5 C38 121.8(6) . . ?
C39 N5 Zn2 123.9(5) . . ?
C38 N5 Zn2 114.2(5) . . ?
C35 C34 C33 120.2(9) . . ?
C16 C15 C14 116.5(7) . . ?
C16 C15 C20 118.5(7) . . ?
C14 C15 C20 124.9(6) . . ?
C32 N4 C33 123.8(6) . . ?
C32 N4 Zn2 121.8(5) . . ?
C33 N4 Zn2 114.2(5) . . ?
C8 C13 N2 116.8(6) . . ?
C8 C13 C12 117.6(7) . . ?
N2 C13 C12 125.5(7) . . ?
C7 N1 C8 122.0(6) . . ?
C7 N1 Zn1 124.1(5) . . ?
C8 N1 Zn1 114.0(4) . . ?
N1 C7 C5 125.8(7) . . ?
C14 N2 C13 123.2(6) . . ?
C14 N2 Zn1 122.7(5) . . ?
C13 N2 Zn1 114.1(4) . . ?
O6 N7 O7 123.8(7) . . ?
O6 N7 O5 118.7(7) . . ?
O7 N7 O5 117.4(6) . . ?
C37 C38 C33 120.3(7) . . ?
C37 C38 N5 125.2(7) . . ?
C33 C38 N5 114.5(7) . . ?
C1 C2 C3 120.0(8) . . ?
C31 C30 C29 118.7(7) . . ?
C31 C30 C32 125.4(7) . . ?
C29 C30 C32 115.8(7) . . ?
N5 C39 C40 125.1(7) . . ?
O4 C45 C40 123.2(6) . . ?
O4 C45 C44 117.8(6) . . ?
C40 C45 C44 119.0(7) . . ?
N6 C50 C49 124.0(8) . . ?
O1 C6 C1 118.9(6) . . ?
O1 C6 C5 123.8(6) . . ?
C1 C6 C5 117.3(7) . . ?
N4 C32 C30 125.9(7) . . ?
C36 C37 C38 118.8(8) . . ?
N2 C14 C15 126.6(6) . . ?
O2 C20 C19 120.4(6) . . ?
O2 C20 C15 122.8(6) . . ?
C19 C20 C15 116.8(6) . . ?
C18 C19 C20 121.0(7) . . ?
C18 C17 C16 117.6(7) . . ?
N3 C21 C22 122.9(8) . . ?
O3 C31 C26 118.7(7) . . ?
O3 C31 C30 123.4(6) . . ?
C26 C31 C30 117.8(7) . . ?
C28 C27 C26 119.1(8) . . ?
N3 C25 C24 122.7(8) . . ?
C23 C22 C21 118.5(8) . . ?
C11 C12 C13 119.9(9) . . ?
C11 C10 C9 121.8(10) . . ?
C10 C9 C8 120.1(8) . . ?
C37 C36 C35 121.3(9) . . ?
C42 C41 C40 122.7(9) . . ?
C28 C29 C30 121.7(8) . . ?
N6 C46 C47 124.1(9) . . ?
C17 C16 C15 123.7(8) . . ?
C48 C47 C46 117.6(10) . . ?
C47 C48 C49 120.0(10) . . ?
C48 C49 C50 118.6(9) . . ?
C29 C28 C27 120.0(8) . . ?
C10 C11 C12 120.9(9) . . ?
C34 C35 C36 121.0(8) . . ?
C22 C23 C24 119.5(8) . . ?
C5 C4 C3 121.8(8) . . ?
C2 C3 C4 118.7(8) . . ?
C43 C44 C45 121.1(8) . . ?
C44 C43 C42 119.9(8) . . ?
C41 C42 C43 118.4(8) . . ?
O14 C53 C54 105(2) . . ?
C53 O14 C52 110(2) . . ?
C51 C52 O14 115(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O4 2.409(4) . ?
Nd1 O1 2.439(4) . ?
Nd1 O11 2.528(5) . ?
Nd1 O2 2.538(4) . ?
Nd1 O5 2.564(5) . ?
Nd1 O3 2.567(5) . ?
Nd1 O8 2.625(5) . ?
Nd1 O7 2.631(5) . ?
Nd1 O10 2.640(5) . ?
Nd1 O13 2.697(6) . ?
Nd1 Zn1 3.5038(11) . ?
Nd1 Zn2 3.5209(13) . ?
Zn1 O2 1.999(5) . ?
Zn1 O1 2.017(4) . ?
Zn1 N2 2.042(5) . ?
Zn1 N1 2.074(5) . ?
Zn1 N3 2.092(6) . ?
Zn2 O3 2.008(5) . ?
Zn2 O4 2.020(4) . ?
Zn2 N6 2.047(6) . ?
Zn2 N4 2.060(6) . ?
Zn2 N5 2.058(6) . ?
C5 C4 1.376(10) . ?
C5 C6 1.409(10) . ?
C5 C7 1.449(10) . ?
C40 C41 1.395(11) . ?
C40 C45 1.410(10) . ?
C40 C39 1.443(10) . ?
O10 N8 1.249(8) . ?
C1 C2 1.359(11) . ?
C1 C6 1.380(10) . ?
C24 C25 1.369(11) . ?
C24 C23 1.347(12) . ?
C18 C17 1.380(11) . ?
C18 C19 1.374(10) . ?
O1 C6 1.344(7) . ?
O2 C20 1.334(7) . ?
N3 C21 1.305(9) . ?
N3 C25 1.329(9) . ?
O13 N9 1.252(10) . ?
N9 O12 1.202(7) . ?
N9 O11 1.285(9) . ?
O4 C45 1.335(8) . ?
O7 N7 1.239(7) . ?
O3 C31 1.332(8) . ?
N8 O9 1.249(9) . ?
N8 O8 1.262(9) . ?
O5 N7 1.279(8) . ?
C26 C31 1.378(10) . ?
C26 C27 1.398(11) . ?
C33 N4 1.391(9) . ?
C33 C38 1.413(11) . ?
C33 C34 1.406(10) . ?
C8 C9 1.374(11) . ?
C8 N1 1.416(8) . ?
C8 C13 1.414(10) . ?
N6 C50 1.327(9) . ?
N6 C46 1.306(9) . ?
N5 C39 1.256(9) . ?
N5 C38 1.431(8) . ?
O6 N7 1.236(8) . ?
C34 C35 1.355(12) . ?
C15 C16 1.422(9) . ?
C15 C14 1.418(10) . ?
C15 C20 1.416(10) . ?
N4 C32 1.276(9) . ?
C13 N2 1.413(9) . ?
C13 C12 1.400(10) . ?
N1 C7 1.282(8) . ?
N2 C14 1.291(8) . ?
C38 C37 1.402(10) . ?
C2 C3 1.374(12) . ?
C30 C31 1.400(10) . ?
C30 C29 1.413(11) . ?
C30 C32 1.447(11) . ?
C45 C44 1.394(10) . ?
C50 C49 1.395(11) . ?
C37 C36 1.369(11) . ?
C20 C19 1.417(10) . ?
C17 C16 1.335(11) . ?
C21 C22 1.391(11) . ?
C27 C28 1.362(11) . ?
C22 C23 1.342(11) . ?
C12 C11 1.349(13) . ?
C10 C11 1.345(13) . ?
C10 C9 1.332(11) . ?
C36 C35 1.379(13) . ?
C41 C42 1.348(12) . ?
C29 C28 1.362(12) . ?
C46 C47 1.428(13) . ?
C47 C48 1.337(14) . ?
C48 C49 1.343(14) . ?
C4 C3 1.378(11) . ?
C44 C43 1.371(11) . ?
C43 C42 1.435(13) . ?
C53 O14 1.39(2) . ?
C53 C54 1.54(3) . ?
O14 C52 1.44(3) . ?
C51 C52 1.34(4) . ?
