#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:05:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179879 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/75/7017517.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_7017517
loop_
_publ_author_name
'Zhou, Xiaoyan'
'Guo, Yanling'
'Shi, Zhaohua'
'Song, Xueqin'
'Tang, Xiaoliang'
'Hu, Xiong'
'Zhu, Zhentong'
'Li, Pengxuan'
'Liu, Weisheng'
_publ_section_title
;
 Diverse lanthanide coordination polymers tuned by the flexibility of
 ligands and the lanthanide contraction effect: syntheses, structures and
 luminescence.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1765
_journal_page_last               1775
_journal_paper_doi               10.1039/c1dt10931f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C96 H96 N12 Nd2 O33'
_chemical_formula_weight         2234.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.755(3)
_cell_length_b                   19.755(3)
_cell_length_c                   53.209(11)
_cell_measurement_reflns_used    5536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.88
_cell_measurement_theta_min      2.25
_cell_volume                     17983(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            27977
_diffrn_reflns_theta_full        23.57
_diffrn_reflns_theta_max         23.57
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            lilac
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0473
_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)+(0.0929P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                4277
_reflns_number_total             5953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10931f.txt
_cod_data_source_block           compoud3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_original_sg_symbol_H-M      R-3
_cod_database_code               7017517
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.2466(2) 0.42501(18) 0.36253(7) 0.0626(13) Uani 1 1 d G
C2 C 0.30929(19) 0.43492(19) 0.34797(7) 0.0762(15) Uani 1 1 d G
H2 H 0.3472 0.4847 0.3429 0.091 Uiso 1 1 calc R
C3 C 0.3153(2) 0.3704(3) 0.34094(7) 0.0923(18) Uani 1 1 d G
H3 H 0.3573 0.3770 0.3312 0.111 Uiso 1 1 calc R
C4 C 0.2586(3) 0.2959(2) 0.34849(8) 0.0917(19) Uani 1 1 d G
H4 H 0.2627 0.2527 0.3438 0.110 Uiso 1 1 calc R
C5 C 0.1959(2) 0.28598(16) 0.36305(8) 0.0932(19) Uani 1 1 d G
H5 H 0.1580 0.2362 0.3681 0.112 Uiso 1 1 calc R
C6 C 0.1899(2) 0.3505(2) 0.37007(7) 0.0766(16) Uani 1 1 d G
C7 C 0.0728(4) 0.2740(4) 0.39490(16) 0.119(3) Uani 1 1 d .
H7A H 0.0971 0.2619 0.4087 0.143 Uiso 1 1 calc R
H7B H 0.0523 0.2309 0.3831 0.143 Uiso 1 1 calc R
C8 C 0.0092(5) 0.2848(5) 0.40442(17) 0.153(4) Uani 1 1 d .
H8A H -0.0223 0.2838 0.3903 0.183 Uiso 1 1 calc R
H8B H -0.0239 0.2408 0.4152 0.183 Uiso 1 1 calc R
C9 C 0.0561(5) 0.3554(4) 0.44274(16) 0.112(2) Uani 1 1 d .
H9A H 0.1050 0.3549 0.4433 0.134 Uiso 1 1 calc R
H9B H 0.0169 0.3103 0.4519 0.134 Uiso 1 1 calc R
C10 C 0.0662(4) 0.4283(4) 0.45400(12) 0.0951(19) Uani 1 1 d .
H10A H 0.0882 0.4353 0.4707 0.114 Uiso 1 1 calc R
H10B H 0.1014 0.4729 0.4438 0.114 Uiso 1 1 calc R
C11 C 0.2473(3) 0.4985(3) 0.36962(10) 0.0667(14) Uani 1 1 d .
C12 C 0.1969(4) 0.5611(4) 0.39803(13) 0.108(2) Uani 1 1 d D
H12A H 0.2337 0.6078 0.3890 0.130 Uiso 1 1 calc R
H12B H 0.2117 0.5689 0.4156 0.130 Uiso 1 1 calc R
C13 C 0.1174(3) 0.5505(4) 0.39543(11) 0.110(2) Uani 1 1 d GDU
C14 C 0.0612(4) 0.4936(3) 0.37989(10) 0.143(3) Uani 1 1 d GDU
H14 H 0.0727 0.4603 0.3709 0.172 Uiso 1 1 calc R
C15 C -0.0123(4) 0.4864(4) 0.37784(12) 0.172(3) Uani 1 1 d GU
H15 H -0.0499 0.4483 0.3674 0.206 Uiso 1 1 calc R
C16 C -0.0295(3) 0.5362(4) 0.39132(14) 0.159(3) Uani 1 1 d GU
H16 H -0.0787 0.5314 0.3899 0.190 Uiso 1 1 calc R
C17 C 0.0267(4) 0.5931(4) 0.40686(12) 0.146(3) Uani 1 1 d GU
H17 H 0.0152 0.6264 0.4159 0.175 Uiso 1 1 calc R
C18 C 0.1001(4) 0.6002(3) 0.40892(10) 0.135(3) Uani 1 1 d GDU
H18 H 0.1377 0.6383 0.4193 0.162 Uiso 1 1 calc R
C19 C -0.0895(3) 0.4754(3) 0.46388(9) 0.0682(14) Uani 1 1 d .
C20 C -0.0965(3) 0.5375(4) 0.47279(11) 0.0775(15) Uani 1 1 d .
H20 H -0.1458 0.5324 0.4737 0.093 Uiso 1 1 calc R
C21 C -0.0330(4) 0.6062(4) 0.48030(12) 0.0884(18) Uani 1 1 d .
H21 H -0.0394 0.6475 0.4856 0.106 Uiso 1 1 calc R
C22 C 0.0386(4) 0.6141(4) 0.48002(12) 0.0898(18) Uani 1 1 d .
H22 H 0.0815 0.6606 0.4854 0.108 Uiso 1 1 calc R
C23 C 0.0487(3) 0.5530(4) 0.47175(11) 0.0817(17) Uani 1 1 d .
H23 H 0.0983 0.5585 0.4716 0.098 Uiso 1 1 calc R
C24 C -0.0150(3) 0.4840(4) 0.46375(9) 0.0705(15) Uani 1 1 d .
C25 C -0.1614(3) 0.4032(4) 0.45587(11) 0.0766(16) Uani 1 1 d .
C26 C -0.2201(5) 0.2794(5) 0.43172(17) 0.153(3) Uani 1 1 d U
H26A H -0.2182 0.2375 0.4406 0.184 Uiso 1 1 calc R
H26B H -0.2694 0.2765 0.4357 0.184 Uiso 1 1 calc R
C27 C -0.2164(3) 0.2685(4) 0.40478(9) 0.106(2) Uani 1 1 d GU
C28 C -0.2250(3) 0.3211(3) 0.38967(15) 0.175(3) Uani 1 1 d GU
H28 H -0.2334 0.3591 0.3970 0.210 Uiso 1 1 calc R
C29 C -0.2211(4) 0.3170(4) 0.36367(14) 0.190(4) Uani 1 1 d GU
H29 H -0.2268 0.3522 0.3536 0.228 Uiso 1 1 calc R
C30 C -0.2086(4) 0.2602(5) 0.35279(9) 0.179(4) Uani 1 1 d GU
H30 H -0.2060 0.2574 0.3354 0.215 Uiso 1 1 calc R
C31 C -0.2000(4) 0.2075(4) 0.36790(14) 0.161(3) Uani 1 1 d GU
H31 H -0.1917 0.1696 0.3606 0.193 Uiso 1 1 calc R
C32 C -0.2039(3) 0.2117(4) 0.39389(13) 0.165(3) Uani 1 1 d GU
H32 H -0.1982 0.1765 0.4040 0.198 Uiso 1 1 calc R
N1 N 0.4132(3) 0.8133(3) 0.30203(11) 0.0854(15) Uani 1 1 d .
N2 N -0.4770(3) 0.2648(4) 0.52214(14) 0.0987(17) Uani 1 1 d .
N3 N 0.2024(3) 0.4945(3) 0.38853(10) 0.0939(16) Uani 1 1 d .
H3A H 0.1746 0.4500 0.3957 0.113 Uiso 1 1 calc R
N4 N -0.1544(3) 0.3561(3) 0.44047(11) 0.122(2) Uani 1 1 d .
H4A H -0.1084 0.3701 0.4349 0.146 Uiso 1 1 calc R
Nd2 Nd -0.3333 0.3333 0.491749(10) 0.0646(2) Uani 1 3 d S
Nd1 Nd 0.3333 0.6667 0.330600(8) 0.05493(19) Uani 1 3 d S
O1 O 0.3737(2) 0.8068(2) 0.32073(9) 0.0807(11) Uani 1 1 d .
O2 O 0.4230(2) 0.7558(3) 0.29647(8) 0.0907(12) Uani 1 1 d .
O3 O 0.4457(3) 0.8738(3) 0.28967(13) 0.146(2) Uani 1 1 d .
O4 O -0.4209(3) 0.3324(3) 0.52690(9) 0.1031(14) Uani 1 1 d .
O5 O -0.4738(2) 0.2352(3) 0.50187(10) 0.0953(12) Uani 1 1 d .
O6 O -0.5307(3) 0.2315(3) 0.53672(13) 0.143(2) Uani 1 1 d .
O7 O 0.2909(2) 0.5593(2) 0.35874(7) 0.0690(9) Uani 1 1 d .
O8 O -0.2274(2) 0.3899(2) 0.46299(7) 0.0821(11) Uani 1 1 d .
O9 O 0.1280(3) 0.3428(2) 0.38301(9) 0.1131(16) Uani 1 1 d .
O10 O 0.0324(3) 0.3527(3) 0.41775(11) 0.1282(18) Uani 1 1 d .
O11 O -0.0097(2) 0.4221(2) 0.45517(8) 0.0898(12) 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'
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'
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
C2 C1 C6 120.0 . .
C2 C1 C11 115.4(3) . .
C6 C1 C11 124.5(3) . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
O9 C6 C5 121.6(3) . .
O9 C6 C1 118.3(3) . .
C5 C6 C1 120.0 . .
O9 C7 C8 109.0(6) . .
O9 C7 H7A 109.9 . .
C8 C7 H7A 109.9 . .
O9 C7 H7B 109.9 . .
C8 C7 H7B 109.9 . .
H7A C7 H7B 108.3 . .
O10 C8 C7 115.3(7) . .
O10 C8 H8A 108.5 . .
C7 C8 H8A 108.5 . .
O10 C8 H8B 108.5 . .
C7 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
O10 C9 C10 107.5(6) . .
O10 C9 H9A 110.2 . .
C10 C9 H9A 110.2 . .
O10 C9 H9B 110.2 . .
C10 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
O11 C10 C9 107.8(6) . .
O11 C10 H10A 110.1 . .
C9 C10 H10A 110.1 . .
O11 C10 H10B 110.1 . .
C9 C10 H10B 110.1 . .
H10A C10 H10B 108.5 . .
O7 C11 N3 123.0(5) . .
O7 C11 C1 119.8(5) . .
N3 C11 C1 117.2(5) . .
N3 C12 C13 113.0(6) . .
N3 C12 H12A 109.0 . .
C13 C12 H12A 109.0 . .
N3 C12 H12B 109.0 . .
C13 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C14 C13 C18 120.0 . .
C14 C13 C12 122.1(5) . .
C18 C13 C12 117.9(5) . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
C20 C19 C24 117.4(5) . .
C20 C19 C25 118.6(5) . .
C24 C19 C25 124.0(5) . .
C21 C20 C19 122.1(6) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C22 C21 C20 120.1(6) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.2(6) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 119.9(6) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
O11 C24 C23 123.3(6) . .
O11 C24 C19 116.4(5) . .
C23 C24 C19 120.3(6) . .
O8 C25 N4 120.9(6) . .
O8 C25 C19 120.7(5) . .
N4 C25 C19 118.4(5) . .
C27 C26 N4 112.0(7) . .
C27 C26 H26A 109.2 . .
N4 C26 H26A 109.2 . .
C27 C26 H26B 109.2 . .
N4 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
C28 C27 C32 120.0 . .
C28 C27 C26 115.2(7) . .
C32 C27 C26 124.8(7) . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
O3 N1 O1 122.0(6) . .
O3 N1 O2 120.3(6) . .
O1 N1 O2 117.7(5) . .
O6 N2 O5 122.5(6) . .
O6 N2 O4 120.9(7) . .
O5 N2 O4 116.6(5) . .
C11 N3 C12 124.1(5) . .
C11 N3 H3A 117.9 . .
C12 N3 H3A 117.9 . .
C25 N4 C26 125.0(6) . .
C25 N4 H4A 117.5 . .
C26 N4 H4A 117.5 . .
O8 Nd2 O8 82.90(14) . 3_455
O8 Nd2 O8 82.90(14) . 2_565
O8 Nd2 O8 82.90(14) 3_455 2_565
O8 Nd2 O5 69.57(15) . 2_565
O8 Nd2 O5 83.71(15) 3_455 2_565
O8 Nd2 O5 150.62(16) 2_565 2_565
O8 Nd2 O5 150.62(16) . .
O8 Nd2 O5 69.57(15) 3_455 .
O8 Nd2 O5 83.71(15) 2_565 .
O5 Nd2 O5 115.58(8) 2_565 .
O8 Nd2 O5 83.71(15) . 3_455
O8 Nd2 O5 150.62(16) 3_455 3_455
O8 Nd2 O5 69.57(15) 2_565 3_455
O5 Nd2 O5 115.58(8) 2_565 3_455
O5 Nd2 O5 115.58(8) . 3_455
O8 Nd2 O4 119.35(15) . 2_565
O8 Nd2 O4 91.08(16) 3_455 2_565
O8 Nd2 O4 156.16(16) 2_565 2_565
O5 Nd2 O4 49.80(16) 2_565 2_565
O5 Nd2 O4 72.60(16) . 2_565
O5 Nd2 O4 118.26(17) 3_455 2_565
O8 Nd2 O4 91.08(16) . 3_455
O8 Nd2 O4 156.16(16) 3_455 3_455
O8 Nd2 O4 119.35(15) 2_565 3_455
O5 Nd2 O4 72.60(16) 2_565 3_455
O5 Nd2 O4 118.26(17) . 3_455
O5 Nd2 O4 49.80(16) 3_455 3_455
O4 Nd2 O4 71.79(18) 2_565 3_455
O8 Nd2 O4 156.16(16) . .
O8 Nd2 O4 119.35(15) 3_455 .
O8 Nd2 O4 91.08(16) 2_565 .
O5 Nd2 O4 118.26(17) 2_565 .
O5 Nd2 O4 49.80(16) . .
O5 Nd2 O4 72.60(15) 3_455 .
O4 Nd2 O4 71.79(18) 2_565 .
O4 Nd2 O4 71.79(18) 3_455 .
O8 Nd2 N2 94.13(17) . 2_565
O8 Nd2 N2 89.96(16) 3_455 2_565
O8 Nd2 N2 172.55(16) 2_565 2_565
O5 Nd2 N2 24.81(15) 2_565 2_565
O5 Nd2 N2 95.83(16) . 2_565
O5 Nd2 N2 117.02(18) 3_455 2_565
O4 Nd2 N2 25.30(14) 2_565 2_565
O4 Nd2 N2 67.40(17) 3_455 2_565
O4 Nd2 N2 94.30(18) . 2_565
O8 Nd2 N2 89.96(16) . 3_455
O8 Nd2 N2 172.55(17) 3_455 3_455
O8 Nd2 N2 94.14(17) 2_565 3_455
O5 Nd2 N2 95.83(16) 2_565 3_455
O5 Nd2 N2 117.02(18) . 3_455
O5 Nd2 N2 24.81(15) 3_455 3_455
O4 Nd2 N2 94.30(18) 2_565 3_455
O4 Nd2 N2 25.30(14) 3_455 3_455
O4 Nd2 N2 67.40(17) . 3_455
N2 Nd2 N2 92.7(2) 2_565 3_455
O7 Nd1 O7 84.62(13) 3_565 2_665
O7 Nd1 O7 84.62(13) 3_565 .
O7 Nd1 O7 84.62(13) 2_665 .
O7 Nd1 O1 71.02(13) 3_565 .
O7 Nd1 O1 80.36(12) 2_665 .
O7 Nd1 O1 152.35(14) . .
O7 Nd1 O1 80.36(13) 3_565 2_665
O7 Nd1 O1 152.35(14) 2_665 2_665
O7 Nd1 O1 71.02(13) . 2_665
O1 Nd1 O1 115.78(7) . 2_665
O7 Nd1 O1 152.35(14) 3_565 3_565
O7 Nd1 O1 71.02(13) 2_665 3_565
O7 Nd1 O1 80.36(12) . 3_565
O1 Nd1 O1 115.78(7) . 3_565
O1 Nd1 O1 115.78(7) 2_665 3_565
O7 Nd1 O2 87.22(14) 3_565 2_665
O7 Nd1 O2 151.99(14) 2_665 2_665
O7 Nd1 O2 121.24(14) . 2_665
O1 Nd1 O2 71.66(14) . 2_665
O1 Nd1 O2 50.25(14) 2_665 2_665
O1 Nd1 O2 120.43(15) 3_565 2_665
O7 Nd1 O2 121.24(14) 3_565 .
O7 Nd1 O2 87.22(14) 2_665 .
O7 Nd1 O2 151.99(14) . .
O1 Nd1 O2 50.25(14) . .
O1 Nd1 O2 120.43(15) 2_665 .
O1 Nd1 O2 71.66(14) 3_565 .
O2 Nd1 O2 74.29(17) 2_665 .
O7 Nd1 O2 151.99(14) 3_565 3_565
O7 Nd1 O2 121.24(14) 2_665 3_565
O7 Nd1 O2 87.22(14) . 3_565
O1 Nd1 O2 120.43(15) . 3_565
O1 Nd1 O2 71.66(14) 2_665 3_565
O1 Nd1 O2 50.25(14) 3_565 3_565
O2 Nd1 O2 74.29(17) 2_665 3_565
O2 Nd1 O2 74.29(17) . 3_565
O7 Nd1 N1 84.24(13) 3_565 2_665
O7 Nd1 N1 168.79(13) 2_665 2_665
O7 Nd1 N1 95.56(16) . 2_665
O1 Nd1 N1 94.82(15) . 2_665
O1 Nd1 N1 24.62(14) 2_665 2_665
O1 Nd1 N1 120.10(14) 3_565 2_665
O2 Nd1 N1 25.68(13) 2_665 2_665
O2 Nd1 N1 97.51(16) . 2_665
O2 Nd1 N1 69.93(14) 3_565 2_665
O7 Nd1 N1 168.79(13) 3_565 3_565
O7 Nd1 N1 95.56(16) 2_665 3_565
O7 Nd1 N1 84.24(13) . 3_565
O1 Nd1 N1 120.10(14) . 3_565
O1 Nd1 N1 94.82(15) 2_665 3_565
O1 Nd1 N1 24.62(14) 3_565 3_565
O2 Nd1 N1 97.51(16) 2_665 3_565
O2 Nd1 N1 69.93(14) . 3_565
O2 Nd1 N1 25.68(13) 3_565 3_565
N1 Nd1 N1 95.61(16) 2_665 3_565
N1 O1 Nd1 96.8(3) . .
N1 O2 Nd1 95.1(3) . .
N2 O4 Nd2 95.4(4) . .
N2 O5 Nd2 96.8(4) . .
C11 O7 Nd1 159.7(3) . .
C25 O8 Nd2 150.9(4) . .
C6 O9 C7 124.5(5) . .
C8 O10 C9 117.8(7) . .
C24 O11 C10 118.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C11 1.492(6) .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 O9 1.343(5) .
C7 O9 1.399(7) .
C7 C8 1.465(10) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O10 1.379(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O10 1.402(9) .
C9 C10 1.479(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O11 1.444(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O7 1.220(6) .
C11 N3 1.317(7) .
C12 N3 1.463(7) .
C12 C13 1.484(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 C17 1.3900 .
C16 H16 0.9300 .
C17 C18 1.3900 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.385(7) .
C19 C24 1.395(7) .
C19 C25 1.485(8) .
C20 C21 1.368(8) .
C20 H20 0.9300 .
C21 C22 1.343(8) .
C21 H21 0.9300 .
C22 C23 1.390(8) .
C22 H22 0.9300 .
C23 C24 1.381(8) .
C23 H23 0.9300 .
C24 O11 1.359(6) .
C25 O8 1.252(6) .
C25 N4 1.299(7) .
C26 C27 1.457(9) .
C26 N4 1.493(9) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 C31 1.3900 .
C30 H30 0.9300 .
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 H32 0.9300 .
N1 O3 1.227(6) .
N1 O1 1.232(6) .
N1 O2 1.277(6) .
N2 O6 1.210(7) .
N2 O5 1.244(7) .
N2 O4 1.263(6) .
N3 H3A 0.8600 .
N4 H4A 0.8600 .
Nd2 O8 2.373(4) .
Nd2 O8 2.373(4) 3_455
Nd2 O8 2.373(4) 2_565
Nd2 O5 2.524(4) 2_565
Nd2 O5 2.524(4) .
Nd2 O5 2.524(4) 3_455
Nd2 O4 2.541(4) 2_565
Nd2 O4 2.541(4) 3_455
Nd2 O4 2.541(4) .
Nd2 N2 2.942(6) 2_565
Nd2 N2 2.942(6) 3_455
Nd1 O7 2.380(3) 3_565
Nd1 O7 2.380(3) 2_665
Nd1 O7 2.380(3) .
Nd1 O1 2.523(4) .
Nd1 O1 2.523(4) 2_665
Nd1 O1 2.523(4) 3_565
Nd1 O2 2.533(4) 2_665
Nd1 O2 2.533(4) .
Nd1 O2 2.533(4) 3_565
Nd1 N1 2.936(5) 2_665
Nd1 N1 2.936(5) 3_565
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
C6 C1 C2 C3 0.0 .
C11 C1 C2 C3 178.2(3) .
C1 C2 C3 C4 0.0 .
C2 C3 C4 C5 0.0 .
C3 C4 C5 C6 0.0 .
C4 C5 C6 O9 176.4(4) .
C4 C5 C6 C1 0.0 .
C2 C1 C6 O9 -176.6(4) .
C11 C1 C6 O9 5.4(5) .
C2 C1 C6 C5 0.0 .
C11 C1 C6 C5 -178.0(4) .
O9 C7 C8 O10 -48.2(11) .
O10 C9 C10 O11 66.1(7) .
C2 C1 C11 O7 14.7(6) .
C6 C1 C11 O7 -167.2(4) .
C2 C1 C11 N3 -162.0(4) .
C6 C1 C11 N3 16.1(6) .
N3 C12 C13 C14 -15.6(7) .
N3 C12 C13 C18 165.1(4) .
C18 C13 C14 C15 0.0 .
C12 C13 C14 C15 -179.3(5) .
C13 C14 C15 C16 0.0 .
C14 C15 C16 C17 0.0 .
C15 C16 C17 C18 0.0 .
C16 C17 C18 C13 0.0 .
C14 C13 C18 C17 0.0 .
C12 C13 C18 C17 179.3(5) .
C24 C19 C20 C21 2.6(8) .
C25 C19 C20 C21 -179.4(5) .
C19 C20 C21 C22 -2.4(9) .
C20 C21 C22 C23 1.0(9) .
C21 C22 C23 C24 0.1(9) .
C22 C23 C24 O11 179.3(5) .
C22 C23 C24 C19 0.1(8) .
C20 C19 C24 O11 179.3(5) .
C25 C19 C24 O11 1.4(8) .
C20 C19 C24 C23 -1.4(8) .
C25 C19 C24 C23 -179.4(5) .
C20 C19 C25 O8 -18.9(8) .
C24 C19 C25 O8 159.0(5) .
C20 C19 C25 N4 158.2(6) .
C24 C19 C25 N4 -23.9(9) .
N4 C26 C27 C28 -63.9(8) .
N4 C26 C27 C32 114.8(7) .
C32 C27 C28 C29 0.0 .
C26 C27 C28 C29 178.8(6) .
C27 C28 C29 C30 0.0 .
C28 C29 C30 C31 0.0 .
C29 C30 C31 C32 0.0 .
C30 C31 C32 C27 0.0 .
C28 C27 C32 C31 0.0 .
C26 C27 C32 C31 -178.7(6) .
O7 C11 N3 C12 2.7(10) .
C1 C11 N3 C12 179.3(5) .
C13 C12 N3 C11 117.5(7) .
O8 C25 N4 C26 -6.3(12) .
C19 C25 N4 C26 176.6(7) .
C27 C26 N4 C25 135.6(8) .
O3 N1 O1 Nd1 178.6(5) .
O2 N1 O1 Nd1 -4.9(5) .
O7 Nd1 O1 N1 -175.1(3) 3_565
O7 Nd1 O1 N1 97.3(3) 2_665
O7 Nd1 O1 N1 155.3(3) .
O1 Nd1 O1 N1 -106.4(3) 2_665
O1 Nd1 O1 N1 33.9(4) 3_565
O2 Nd1 O1 N1 -81.7(3) 2_665
O2 Nd1 O1 N1 2.8(3) .
O2 Nd1 O1 N1 -23.4(4) 3_565
N1 Nd1 O1 N1 -92.9(4) 2_665
N1 Nd1 O1 N1 6.4(4) 3_565
O3 N1 O2 Nd1 -178.6(5) .
O1 N1 O2 Nd1 4.8(5) .
O7 Nd1 O2 N1 -0.5(4) 3_565
O7 Nd1 O2 N1 -82.5(3) 2_665
O7 Nd1 O2 N1 -155.6(3) .
O1 Nd1 O2 N1 -2.7(3) .
O1 Nd1 O2 N1 96.9(3) 2_665
O1 Nd1 O2 N1 -153.4(4) 3_565
O2 Nd1 O2 N1 76.3(4) 2_665
O2 Nd1 O2 N1 154.0(3) 3_565
N1 Nd1 O2 N1 87.3(3) 2_665
N1 Nd1 O2 N1 -179.4(4) 3_565
O6 N2 O4 Nd2 168.4(6) .
O5 N2 O4 Nd2 -11.9(6) .
O8 Nd2 O4 N2 162.4(4) .
O8 Nd2 O4 N2 5.2(4) 3_455
O8 Nd2 O4 N2 87.6(4) 2_565
O5 Nd2 O4 N2 -94.0(4) 2_565
O5 Nd2 O4 N2 6.8(4) .
O5 Nd2 O4 N2 155.8(4) 3_455
O4 Nd2 O4 N2 -75.5(5) 2_565
O4 Nd2 O4 N2 -151.7(4) 3_455
N2 Nd2 O4 N2 -87.2(3) 2_565
N2 Nd2 O4 N2 -178.3(5) 3_455
O6 N2 O5 Nd2 -168.3(6) .
O4 N2 O5 Nd2 12.0(6) .
O8 Nd2 O5 N2 -167.0(3) .
O8 Nd2 O5 N2 171.5(4) 3_455
O8 Nd2 O5 N2 -103.7(4) 2_565
O5 Nd2 O5 N2 99.5(4) 2_565
O5 Nd2 O5 N2 -40.0(5) 3_455
O4 Nd2 O5 N2 73.6(4) 2_565
O4 Nd2 O5 N2 16.3(4) 3_455
O4 Nd2 O5 N2 -6.9(4) .
N2 Nd2 O5 N2 83.8(5) 2_565
N2 Nd2 O5 N2 -12.3(4) 3_455
N3 C11 O7 Nd1 -80.2(12) .
C1 C11 O7 Nd1 103.2(10) .
O7 Nd1 O7 C11 72.7(11) 3_565
O7 Nd1 O7 C11 157.8(10) 2_665
O1 Nd1 O7 C11 100.6(11) .
O1 Nd1 O7 C11 -8.9(10) 2_665
O1 Nd1 O7 C11 -130.6(11) 3_565
O2 Nd1 O7 C11 -10.7(11) 2_665
O2 Nd1 O7 C11 -128.5(10) .
O2 Nd1 O7 C11 -80.5(11) 3_565
N1 Nd1 O7 C11 -11.0(11) 2_665
N1 Nd1 O7 C11 -106.0(11) 3_565
N4 C25 O8 Nd2 90.8(9) .
C19 C25 O8 Nd2 -92.2(9) .
O8 Nd2 O8 C25 -92.8(9) 3_455
O8 Nd2 O8 C25 -176.5(8) 2_565
O5 Nd2 O8 C25 -6.9(8) 2_565
O5 Nd2 O8 C25 -113.0(8) .
O5 Nd2 O8 C25 113.4(8) 3_455
O4 Nd2 O8 C25 -5.6(9) 2_565
O4 Nd2 O8 C25 64.0(8) 3_455
O4 Nd2 O8 C25 107.1(9) .
N2 Nd2 O8 C25 -3.4(8) 2_565
N2 Nd2 O8 C25 89.3(8) 3_455
C5 C6 O9 C7 13.3(8) .
C1 C6 O9 C7 -170.2(5) .
C8 C7 O9 C6 -173.2(6) .
C7 C8 O10 C9 -78.4(10) .
C10 C9 O10 C8 -171.4(6) .
C23 C24 O11 C10 -0.8(8) .
C19 C24 O11 C10 178.5(5) .
C9 C10 O11 C24 -176.7(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.333 0.667 0.167 1451 328 ' '
2 0.000 0.000 0.236 9 0 ' '
3 0.000 0.000 0.500 1444 328 ' '
4 -0.333 0.333 0.833 1451 328 ' '
5 0.000 0.000 0.764 9 0 ' '
6 0.333 0.667 0.431 9 0 ' '
7 0.333 0.667 0.902 10 0 ' '
8 0.667 0.333 0.098 10 0 ' '
9 0.667 0.333 0.569 9 0 ' '
