#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:40:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180272 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/58/7115868.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_7115868
loop_
_publ_author_name
'Goutam Nandi'
'Israel Goldberg'
_publ_section_title
;
 Fixation of CO2 in bi-layered coordination networks of zinc
 tetra(4-carboxyphenyl)porphyrin with multi-component [Pr2Na3(NO3)(H2O)3]
 connectors
;
_journal_name_full               Chem.Commun.
_journal_page_first              13612
_journal_paper_doi               10.1039/C4cc05601A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C97 H48 N9 Na3 Nd2 O24 Zn2, 3(O)'
_chemical_formula_sum            'C97 H48 N9 Na3 Nd2 O27 Zn2'
_chemical_formula_weight         2259.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 109.1820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.9517(15)
_cell_length_b                   35.3409(16)
_cell_length_c                   11.1750(6)
_cell_measurement_reflns_used    8111
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      1.31
_cell_volume                     12291.2(10)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. 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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43585
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.7845
_exptl_absorpt_correction_T_min  0.5405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
 disordered crystallization solvent (DMA + water)
;
_refine_diff_density_max         1.823
_refine_diff_density_min         -2.734
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11384
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0986P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                8111
_reflns_number_total             11384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05601a1.cif
_cod_data_source_block           gt41sq(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7115868
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.207366(12) 0.0000 0.27624(5) 0.04347(16) Uani 1 2 d SU
Nd2 Nd -0.261070(12) 0.0000 0.24624(5) 0.04098(16) Uani 1 2 d SU
Zn3 Zn -0.033686(17) -0.262439(15) 0.20193(6) 0.02767(16) Uani 1 1 d U
Na4 Na -0.25011(6) -0.07638(5) 0.48584(19) 0.0332(5) Uani 1 1 d U
Na5 Na -0.17794(9) -0.5000 0.5128(3) 0.0419(7) Uani 1 2 d SU
O6 O -0.22165(10) -0.45717(9) 0.3709(3) 0.0302(8) Uani 1 1 d U
O7 O 0.18939(10) -0.45829(9) 0.3394(3) 0.0312(8) Uani 1 1 d U
O8 O -0.23402(10) -0.06938(9) 0.3056(4) 0.0343(8) Uani 1 1 d U
O9 O 0.19275(10) -0.06889(9) 0.3323(4) 0.0361(8) Uani 1 1 d U
O10 O -0.22802(14) 0.0000 0.4882(5) 0.0375(12) Uani 1 2 d SU
O11 O -0.15853(16) 0.0000 0.5901(5) 0.0418(13) Uani 1 2 d SU
O12 O -0.18249(16) 0.0000 0.3782(6) 0.0432(12) Uani 1 2 d SU
O13 O -0.22547(12) -0.04315(9) 0.1370(3) 0.0376(8) Uani 1 1 d U
O14 O -0.25631(12) -0.45702(10) 0.1657(3) 0.0400(9) Uani 1 1 d U
O15 O 0.17537(12) -0.45764(10) 0.1336(4) 0.0405(9) Uani 1 1 d U
O16 O 0.14658(11) -0.04267(9) 0.1649(4) 0.0376(9) Uani 1 1 d U
O17 O -0.25668(15) -0.13915(11) 0.4899(5) 0.0641(13) Uani 1 1 d U
O18 O -0.01338(18) -0.25289(15) 0.3953(4) 0.0769(15) Uani 1 1 d U
O19 O -0.1099(3) -0.5000 0.5014(15) 0.179(6) Uani 1 2 d SU
N20 N 0.02507(12) -0.26302(10) 0.1762(4) 0.0252(8) Uani 1 1 d U
N21 N -0.09930(12) -0.26304(11) 0.1691(4) 0.0266(9) Uani 1 1 d U
N22 N -0.03723(12) -0.20449(11) 0.1708(4) 0.0261(8) Uani 1 1 d U
N23 N -0.03498(12) -0.32059(11) 0.1923(4) 0.0280(9) Uani 1 1 d U
N24 N -0.1883(2) 0.0000 0.4835(8) 0.0486(16) Uani 1 2 d SU
C25 C -0.00022(15) -0.34336(13) 0.2024(4) 0.0273(10) Uani 1 1 d U
C26 C -0.06737(16) -0.34358(13) 0.2033(5) 0.0286(11) Uani 1 1 d U
C27 C -0.00199(15) -0.18238(13) 0.1867(4) 0.0257(10) Uani 1 1 d U
C28 C 0.12947(15) -0.10394(13) 0.2223(4) 0.0270(10) Uani 1 1 d U
C29 C 0.16836(15) -0.44599(13) 0.2305(5) 0.0256(10) Uani 1 1 d U
C30 C 0.07140(15) -0.36117(14) 0.1966(5) 0.0283(11) Uani 1 1 d U
C31 C -0.06952(15) -0.18208(13) 0.1793(5) 0.0284(10) Uani 1 1 d U
C32 C 0.13458(15) -0.41658(13) 0.2177(4) 0.0265(10) Uani 1 1 d U
C33 C 0.15823(16) -0.07043(14) 0.2419(5) 0.0316(11) Uani 1 1 d U
C34 C -0.12521(15) -0.23208(14) 0.1579(5) 0.0287(11) Uani 1 1 d U
C35 C 0.04931(15) -0.23149(13) 0.1673(4) 0.0263(10) Uani 1 1 d U
C36 C -0.22611(16) -0.44489(13) 0.2595(5) 0.0292(11) Uani 1 1 d U
C37 C 0.03854(15) -0.33157(13) 0.1879(4) 0.0262(10) Uani 1 1 d U
C38 C 0.04881(14) -0.29432(13) 0.1674(4) 0.0253(10) Uani 1 1 d U
C39 C -0.14258(15) -0.16416(13) 0.1737(5) 0.0294(11) Uani 1 1 d U
C40 C -0.11130(15) -0.19408(14) 0.1670(5) 0.0294(11) Uani 1 1 d U
C41 C -0.10862(16) -0.33148(14) 0.1919(5) 0.0312(11) Uani 1 1 d U
C42 C 0.13939(15) -0.13416(14) 0.3080(5) 0.0332(12) Uani 1 1 d U
H42 H 0.1655 -0.1341 0.3773 0.040 Uiso 1 1 calc R
C43 C 0.03844(15) -0.19413(13) 0.1819(4) 0.0250(10) Uani 1 1 d U
C44 C -0.12426(15) -0.29420(13) 0.1674(5) 0.0295(11) Uani 1 1 d U
C45 C -0.05170(16) -0.38200(14) 0.2254(5) 0.0338(12) Uani 1 1 d U
H45 H -0.0672 -0.4033 0.2389 0.041 Uiso 1 1 calc R
C46 C 0.07143(15) -0.16412(13) 0.1933(5) 0.0277(10) Uani 1 1 d U
C47 C 0.08787(16) -0.24404(15) 0.1442(5) 0.0356(12) Uani 1 1 d U
H47 H 0.1093 -0.2283 0.1306 0.043 Uiso 1 1 calc R
C48 C -0.18321(16) -0.13218(14) 0.2872(5) 0.0341(12) Uani 1 1 d U
H48 H -0.1931 -0.1311 0.3579 0.041 Uiso 1 1 calc R
C49 C -0.19642(16) -0.41577(13) 0.2400(5) 0.0298(11) Uani 1 1 d U
C50 C -0.19477(15) -0.10412(13) 0.1959(5) 0.0293(11) Uani 1 1 d U
C51 C 0.08773(16) -0.28221(14) 0.1454(5) 0.0349(12) Uani 1 1 d U
H51 H 0.1093 -0.2983 0.1340 0.042 Uiso 1 1 calc R
C52 C -0.05413(16) -0.14374(14) 0.2062(5) 0.0328(11) Uani 1 1 d U
H52 H -0.0701 -0.1225 0.2180 0.039 Uiso 1 1 calc R
C53 C -0.21932(15) -0.07058(14) 0.2133(5) 0.0311(10) Uani 1 1 d U
C54 C -0.01087(17) -0.38198(14) 0.2234(5) 0.0374(12) Uani 1 1 d U
H54 H 0.0074 -0.4034 0.2339 0.045 Uiso 1 1 calc R
C55 C -0.13936(16) -0.36102(14) 0.2065(5) 0.0309(11) Uani 1 1 d U
C56 C 0.11099(16) -0.16421(14) 0.2915(5) 0.0353(12) Uani 1 1 d U
H56 H 0.1185 -0.1852 0.3477 0.042 Uiso 1 1 calc R
C57 C -0.16833(17) -0.24425(15) 0.1406(6) 0.0419(14) Uani 1 1 d U
H57 H -0.1927 -0.2284 0.1260 0.050 Uiso 1 1 calc R
C58 C -0.01228(16) -0.14395(14) 0.2115(5) 0.0335(12) Uani 1 1 d U
H58 H 0.0066 -0.1229 0.2282 0.040 Uiso 1 1 calc R
C59 C -0.18147(16) -0.10684(14) 0.0909(5) 0.0339(12) Uani 1 1 d U
H59 H -0.1901 -0.0882 0.0261 0.041 Uiso 1 1 calc R
C60 C -0.15584(16) -0.13639(15) 0.0800(5) 0.0341(12) Uani 1 1 d U
H60 H -0.1470 -0.1380 0.0074 0.041 Uiso 1 1 calc R
C61 C 0.06273(16) -0.13406(15) 0.1085(5) 0.0364(12) Uani 1 1 d U
H61 H 0.0366 -0.1339 0.0393 0.044 Uiso 1 1 calc R
C62 C -0.15712(17) -0.16203(15) 0.2758(5) 0.0369(12) Uani 1 1 d U
H62 H -0.1493 -0.1811 0.3392 0.044 Uiso 1 1 calc R
C63 C -0.16791(17) -0.28280(15) 0.1489(5) 0.0426(13) Uani 1 1 d U
H63 H -0.1916 -0.2988 0.1436 0.051 Uiso 1 1 calc R
C64 C 0.09128(16) -0.10437(15) 0.1226(5) 0.0334(12) Uani 1 1 d U
H64 H 0.0846 -0.0842 0.0633 0.040 Uiso 1 1 calc R
C65 C -0.20009(18) -0.40242(17) 0.1235(5) 0.0464(15) Uani 1 1 d U
H65 H -0.2221 -0.4121 0.0518 0.056 Uiso 1 1 calc R
C66 C -0.17280(19) -0.37532(17) 0.1062(5) 0.0484(15) Uani 1 1 d U
H66 H -0.1770 -0.3661 0.0232 0.058 Uiso 1 1 calc R
C67 C 0.0000 -0.2646(2) 0.5000 0.057(2) Uani 1 2 d SU
C68 C -0.1645(2) -0.4011(2) 0.3401(6) 0.076(3) Uani 1 1 d U
H68 H -0.1617 -0.4093 0.4235 0.092 Uiso 1 1 calc R
C69 C -0.1362(3) -0.3745(2) 0.3227(6) 0.081(3) Uani 1 1 d U
H69 H -0.1139 -0.3654 0.3945 0.097 Uiso 1 1 calc R
C70 C 0.0772(3) -0.3776(3) 0.0953(6) 0.097(3) Uani 1 1 d U
H70 H 0.0592 -0.3703 0.0132 0.116 Uiso 1 1 calc R
C71 C 0.1083(3) -0.4047(3) 0.1053(6) 0.096(3) Uani 1 1 d U
H71 H 0.1112 -0.4152 0.0302 0.116 Uiso 1 1 calc R
C72 C 0.0985(3) -0.3722(3) 0.3071(6) 0.101(7) Uani 1 1 d U
H72 H 0.0962 -0.3612 0.3822 0.121 Uiso 1 1 calc R
C73 C 0.1301(3) -0.3993(3) 0.3178(7) 0.099(6) Uani 1 1 d U
H73 H 0.1491 -0.4056 0.3996 0.120 Uiso 1 1 calc R
O74 O 0.13963(17) -0.5000 -0.0438(5) 0.0434(13) Uani 1 2 d S
O75 O 0.10633(16) 0.0000 0.0016(5) 0.0410(13) Uani 1 2 d S
O76 O -0.2323(2) 0.0000 -0.0108(6) 0.069(2) Uani 1 2 d SU
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Nd Nd -0.1943 3.0179 '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
O16 Nd1 O16 74.58(16) 6 .
O16 Nd1 O10 115.05(11) 6 5_556
O16 Nd1 O10 115.05(11) . 5_556
O16 Nd1 O14 123.99(12) 6 8_545
O16 Nd1 O14 79.75(12) . 8_545
O10 Nd1 O14 120.88(11) 5_556 8_545
O16 Nd1 O14 79.75(12) 6 3
O16 Nd1 O14 123.99(12) . 3
O10 Nd1 O14 120.88(11) 5_556 3
O14 Nd1 O14 74.92(17) 8_545 3
O16 Nd1 O11 74.44(13) 6 5_556
O16 Nd1 O11 74.44(13) . 5_556
O10 Nd1 O11 51.86(16) 5_556 5_556
O14 Nd1 O11 142.49(8) 8_545 5_556
O14 Nd1 O11 142.49(8) 3 5_556
O16 Nd1 O9 120.39(11) 6 .
O16 Nd1 O9 50.98(11) . .
O10 Nd1 O9 75.71(9) 5_556 .
O14 Nd1 O9 72.92(11) 8_545 .
O14 Nd1 O9 147.80(12) 3 .
O11 Nd1 O9 69.71(8) 5_556 .
O16 Nd1 O9 50.98(11) 6 6
O16 Nd1 O9 120.39(11) . 6
O10 Nd1 O9 75.71(9) 5_556 6
O14 Nd1 O9 147.80(12) 8_545 6
O14 Nd1 O9 72.92(11) 3 6
O11 Nd1 O9 69.72(8) 5_556 6
O9 Nd1 O9 139.13(16) . 6
O16 Nd1 O6 107.94(11) 6 3
O16 Nd1 O6 171.51(11) . 3
O10 Nd1 O6 71.62(11) 5_556 3
O14 Nd1 O6 92.33(11) 8_545 3
O14 Nd1 O6 49.99(11) 3 3
O11 Nd1 O6 114.00(12) 5_556 3
O9 Nd1 O6 129.62(10) . 3
O9 Nd1 O6 65.44(10) 6 3
O16 Nd1 O6 171.51(11) 6 8_545
O16 Nd1 O6 107.94(11) . 8_545
O10 Nd1 O6 71.62(11) 5_556 8_545
O14 Nd1 O6 49.99(11) 8_545 8_545
O14 Nd1 O6 92.33(11) 3 8_545
O11 Nd1 O6 114.00(12) 5_556 8_545
O9 Nd1 O6 65.44(10) . 8_545
O9 Nd1 O6 129.62(10) 6 8_545
O6 Nd1 O6 68.39(14) 3 8_545
O16 Nd1 C33 97.48(13) 6 .
O16 Nd1 C33 25.73(13) . .
O10 Nd1 C33 94.91(12) 5_556 .
O14 Nd1 C33 75.66(13) 8_545 .
O14 Nd1 C33 141.94(13) 3 .
O11 Nd1 C33 69.22(11) 5_556 .
O9 Nd1 C33 25.28(12) . .
O9 Nd1 C33 133.67(12) 6 .
O6 Nd1 C33 154.35(12) 3 .
O6 Nd1 C33 86.85(12) 8_545 .
O16 Nd1 C33 25.74(13) 6 6
O16 Nd1 C33 97.49(13) . 6
O10 Nd1 C33 94.91(12) 5_556 6
O14 Nd1 C33 141.94(13) 8_545 6
O14 Nd1 C33 75.66(13) 3 6
O11 Nd1 C33 69.22(11) 5_556 6
O9 Nd1 C33 133.67(12) . 6
O9 Nd1 C33 25.27(12) 6 6
O6 Nd1 C33 86.84(12) 3 6
O6 Nd1 C33 154.35(12) 8_545 6
C33 Nd1 C33 116.64(19) . 6
O13 Nd2 O13 76.02(16) . 6
O13 Nd2 O12 74.15(13) . .
O13 Nd2 O12 74.15(13) 6 .
O13 Nd2 O15 80.80(12) . 8_445
O13 Nd2 O15 124.36(12) 6 8_445
O12 Nd2 O15 143.94(9) . 8_445
O13 Nd2 O15 124.36(12) . 3_455
O13 Nd2 O15 80.80(12) 6 3_455
O12 Nd2 O15 143.94(9) . 3_455
O15 Nd2 O15 72.04(17) 8_445 3_455
O13 Nd2 O10 114.47(11) . .
O13 Nd2 O10 114.47(11) 6 .
O12 Nd2 O10 52.00(17) . .
O15 Nd2 O10 121.16(11) 8_445 .
O15 Nd2 O10 121.16(11) 3_455 .
O13 Nd2 O8 121.64(11) . 6
O13 Nd2 O8 51.06(11) 6 6
O12 Nd2 O8 69.73(7) . 6
O15 Nd2 O8 146.32(11) 8_445 6
O15 Nd2 O8 74.39(11) 3_455 6
O10 Nd2 O8 75.00(9) . 6
O13 Nd2 O8 51.06(11) . .
O13 Nd2 O8 121.64(11) 6 .
O12 Nd2 O8 69.73(7) . .
O15 Nd2 O8 74.39(11) 8_445 .
O15 Nd2 O8 146.32(11) 3_455 .
O10 Nd2 O8 75.00(9) . .
O8 Nd2 O8 138.87(15) 6 .
O13 Nd2 O7 107.66(11) . 8_445
O13 Nd2 O7 171.03(11) 6 8_445
O12 Nd2 O7 114.59(13) . 8_445
O15 Nd2 O7 49.82(11) 8_445 8_445
O15 Nd2 O7 90.48(11) 3_455 8_445
O10 Nd2 O7 71.88(11) . 8_445
O8 Nd2 O7 128.53(11) 6 8_445
O8 Nd2 O7 65.31(10) . 8_445
O13 Nd2 O7 171.03(11) . 3_455
O13 Nd2 O7 107.66(11) 6 3_455
O12 Nd2 O7 114.59(13) . 3_455
O15 Nd2 O7 90.48(11) 8_445 3_455
O15 Nd2 O7 49.82(11) 3_455 3_455
O10 Nd2 O7 71.88(11) . 3_455
O8 Nd2 O7 65.31(10) 6 3_455
O8 Nd2 O7 128.53(11) . 3_455
O7 Nd2 O7 67.52(14) 8_445 3_455
O13 Nd2 C53 25.28(13) . .
O13 Nd2 C53 98.30(13) 6 .
O12 Nd2 C53 68.86(11) . .
O15 Nd2 C53 77.37(13) 8_445 .
O15 Nd2 C53 141.51(13) 3_455 .
O10 Nd2 C53 94.48(11) . .
O8 Nd2 C53 133.97(12) 6 .
O8 Nd2 C53 25.82(12) . .
O7 Nd2 C53 87.19(12) 8_445 .
O7 Nd2 C53 153.81(13) 3_455 .
N20 Zn3 N23 89.25(15) . .
N20 Zn3 O18 98.73(19) . .
N23 Zn3 O18 102.20(18) . .
N20 Zn3 N21 162.72(16) . .
N23 Zn3 N21 88.74(15) . .
O18 Zn3 N21 98.46(19) . .
N20 Zn3 N22 89.43(15) . .
N23 Zn3 N22 168.06(16) . .
O18 Zn3 N22 89.73(18) . .
N21 Zn3 N22 88.99(15) . .
O17 Na4 O8 100.35(17) . .
O17 Na4 O9 98.87(16) . 2_556
O8 Na4 O9 114.29(15) . 2_556
O17 Na4 O6 114.48(17) . 7_446
O8 Na4 O6 142.48(14) . 7_446
O9 Na4 O6 74.95(13) 2_556 7_446
O17 Na4 O7 116.57(16) . 8_445
O8 Na4 O7 74.19(13) . 8_445
O9 Na4 O7 141.96(14) 2_556 8_445
O6 Na4 O7 77.93(13) 7_446 8_445
O17 Na4 O10 170.89(17) . .
O8 Na4 O10 76.45(14) . .
O9 Na4 O10 75.14(14) 2_556 .
O6 Na4 O10 71.03(13) 7_446 .
O7 Na4 O10 71.08(13) 8_445 .
O17 Na4 Na5 132.68(15) . 7_446
O8 Na4 Na5 105.66(11) . 7_446
O9 Na4 Na5 105.22(11) 2_556 7_446
O6 Na4 Na5 39.57(10) 7_446 7_446
O7 Na4 Na5 40.10(9) 8_445 7_446
O10 Na4 Na5 56.28(10) . 7_446
O17 Na4 Nd1 136.27(15) . 5_556
O8 Na4 Nd1 114.37(11) . 5_556
O9 Na4 Nd1 43.53(9) 2_556 5_556
O6 Na4 Nd1 46.19(8) 7_446 5_556
O7 Na4 Nd1 98.53(9) 8_445 5_556
O10 Na4 Nd1 42.01(11) . 5_556
Na5 Na4 Nd1 63.14(5) 7_446 5_556
O17 Na4 Nd2 138.24(15) . .
O8 Na4 Nd2 43.72(9) . .
O9 Na4 Nd2 114.19(11) 2_556 .
O6 Na4 Nd2 98.80(9) 7_446 .
O7 Na4 Nd2 45.12(8) 8_445 .
O10 Na4 Nd2 43.28(11) . .
Na5 Na4 Nd2 63.38(6) 7_446 .
Nd1 Na4 Nd2 85.00(4) 5_556 .
O19 Na5 O6 111.2(3) . .
O19 Na5 O6 111.2(3) . 6_545
O6 Na5 O6 81.49(19) . 6_545
O19 Na5 O7 115.4(3) . 2_556
O6 Na5 O7 82.13(13) . 2_556
O6 Na5 O7 133.40(17) 6_545 2_556
O19 Na5 O7 115.4(3) . 5_546
O6 Na5 O7 133.40(17) . 5_546
O6 Na5 O7 82.13(13) 6_545 5_546
O7 Na5 O7 78.28(19) 2_556 5_546
O19 Na5 Na4 131.30(5) . 4_446
O6 Na5 Na4 103.33(12) . 4_446
O6 Na5 Na4 41.46(9) 6_545 4_446
O7 Na5 Na4 102.17(13) 2_556 4_446
O7 Na5 Na4 42.55(9) 5_546 4_446
O19 Na5 Na4 131.30(5) . 7_446
O6 Na5 Na4 41.47(9) . 7_446
O6 Na5 Na4 103.32(12) 6_545 7_446
O7 Na5 Na4 42.55(9) 2_556 7_446
O7 Na5 Na4 102.17(13) 5_546 7_446
Na4 Na5 Na4 97.28(9) 4_446 7_446
O19 Na5 Nd1 136.4(4) . 3_445
O6 Na5 Nd1 43.84(9) . 3_445
O6 Na5 Nd1 43.84(9) 6_545 3_445
O7 Na5 Nd1 97.82(11) 2_556 3_445
O7 Na5 Nd1 97.82(11) 5_546 3_445
Na4 Na5 Nd1 60.07(5) 4_446 3_445
Na4 Na5 Nd1 60.07(5) 7_446 3_445
O19 Na5 Nd2 141.7(4) . 7_446
O6 Na5 Nd2 97.36(12) . 7_446
O6 Na5 Nd2 97.36(12) 6_545 7_446
O7 Na5 Nd2 42.53(10) 2_556 7_446
O7 Na5 Nd2 42.53(10) 5_546 7_446
Na4 Na5 Nd2 60.06(6) 4_446 7_446
Na4 Na5 Nd2 60.06(6) 7_446 7_446
Nd1 Na5 Nd2 81.92(6) 3_445 7_446
C36 O6 Na5 137.1(3) . .
C36 O6 Na4 122.2(3) . 7_446
Na5 O6 Na4 98.96(15) . 7_446
C36 O6 Nd1 90.0(3) . 3_445
Na5 O6 Nd1 99.55(12) . 3_445
Na4 O6 Nd1 93.58(12) 7_446 3_445
C29 O7 Na5 137.2(3) . 5_546
C29 O7 Na4 122.7(3) . 8_545
Na5 O7 Na4 97.35(14) 5_546 8_545
C29 O7 Nd2 91.6(3) . 3_545
Na5 O7 Nd2 100.95(12) 5_546 3_545
Na4 O7 Nd2 93.97(11) 8_545 3_545
C53 O8 Na4 168.5(3) . .
C53 O8 Nd2 90.8(3) . .
Na4 O8 Nd2 99.70(13) . .
C33 O9 Na4 168.1(3) . 2_556
C33 O9 Nd1 92.1(3) . .
Na4 O9 Nd1 99.09(12) 2_556 .
N24 O10 Nd1 96.4(5) . 5_556
N24 O10 Nd2 92.3(5) . .
Nd1 O10 Nd2 171.3(2) 5_556 .
N24 O10 Na4 104.89(10) . 6
Nd1 O10 Na4 89.41(12) 5_556 6
Nd2 O10 Na4 88.34(11) . 6
N24 O10 Na4 104.89(10) . .
Nd1 O10 Na4 89.41(12) 5_556 .
Nd2 O10 Na4 88.34(11) . .
Na4 O10 Na4 150.14(19) 6 .
N24 O11 Nd1 96.3(4) . 5_556
N24 O12 Nd2 96.0(4) . .
C53 O13 Nd2 97.8(3) . .
C36 O14 Nd1 99.9(3) . 3_445
C29 O15 Nd2 97.0(3) . 3_545
C33 O16 Nd1 96.5(3) . .
C67 O18 Zn3 149.9(6) . .
C38 N20 C35 106.5(4) . .
C38 N20 Zn3 127.1(3) . .
C35 N20 Zn3 126.3(3) . .
C34 N21 C44 106.7(4) . .
C34 N21 Zn3 126.3(3) . .
C44 N21 Zn3 126.7(3) . .
C31 N22 C27 108.1(4) . .
C31 N22 Zn3 124.6(3) . .
C27 N22 Zn3 123.1(3) . .
C25 N23 C26 107.2(4) . .
C25 N23 Zn3 125.3(3) . .
C26 N23 Zn3 126.0(3) . .
O12 N24 O11 124.9(7) . .
O12 N24 O10 119.6(7) . .
O11 N24 O10 115.5(7) . .
O12 N24 Nd2 58.9(4) . .
O11 N24 Nd2 176.2(6) . .
O10 N24 Nd2 60.8(4) . .
O12 N24 Nd1 176.7(5) . 5_556
O11 N24 Nd1 58.4(4) . 5_556
O10 N24 Nd1 57.1(4) . 5_556
Nd2 N24 Nd1 117.8(2) . 5_556
N23 C25 C37 125.6(4) . .
N23 C25 C54 109.0(4) . .
C37 C25 C54 125.3(4) . .
N23 C26 C41 124.9(4) . .
N23 C26 C45 109.0(4) . .
C41 C26 C45 126.0(4) . .
N22 C27 C43 126.9(4) . .
N22 C27 C58 108.7(4) . .
C43 C27 C58 124.4(4) . .
C64 C28 C42 119.3(4) . .
C64 C28 C33 119.7(5) . .
C42 C28 C33 120.8(4) . .
O15 C29 O7 121.5(4) . .
O15 C29 C32 119.3(4) . .
O7 C29 C32 119.2(4) . .
O15 C29 Nd2 58.3(2) . 3_545
O7 C29 Nd2 63.3(2) . 3_545
C32 C29 Nd2 175.4(3) . 3_545
C72 C30 C70 114.9(5) . .
C72 C30 C37 121.5(5) . .
C70 C30 C37 123.6(5) . .
N22 C31 C40 125.8(4) . .
N22 C31 C52 109.5(4) . .
C40 C31 C52 124.8(4) . .
C73 C32 C71 115.5(5) . .
C73 C32 C29 121.8(5) . .
C71 C32 C29 122.7(5) . .
O9 C33 O16 120.2(4) . .
O9 C33 C28 121.4(5) . .
O16 C33 C28 118.4(4) . .
O9 C33 Nd1 62.6(2) . .
O16 C33 Nd1 57.7(2) . .
C28 C33 Nd1 174.4(3) . .
N21 C34 C40 125.2(4) . .
N21 C34 C57 109.5(4) . .
C40 C34 C57 125.3(4) . .
C43 C35 N20 125.1(4) . .
C43 C35 C47 125.9(4) . .
N20 C35 C47 109.0(4) . .
O14 C36 O6 120.0(4) . .
O14 C36 C49 119.5(5) . .
O6 C36 C49 120.5(5) . .
O14 C36 Nd1 55.5(3) . 3_445
O6 C36 Nd1 64.5(3) . 3_445
C49 C36 Nd1 174.2(4) . 3_445
C38 C37 C25 125.3(4) . .
C38 C37 C30 117.6(4) . .
C25 C37 C30 117.1(4) . .
N20 C38 C37 124.8(4) . .
N20 C38 C51 109.3(4) . .
C37 C38 C51 125.6(4) . .
C62 C39 C60 118.4(5) . .
C62 C39 C40 120.9(4) . .
C60 C39 C40 120.7(4) . .
C31 C40 C34 125.4(4) . .
C31 C40 C39 116.8(4) . .
C34 C40 C39 117.6(4) . .
C26 C41 C44 126.1(5) . .
C26 C41 C55 116.8(4) . .
C44 C41 C55 117.1(4) . .
C56 C42 C28 119.9(4) . .
C35 C43 C27 124.4(4) . .
C35 C43 C46 118.4(4) . .
C27 C43 C46 117.2(4) . .
N21 C44 C41 124.7(4) . .
N21 C44 C63 110.1(4) . .
C41 C44 C63 125.0(5) . .
C54 C45 C26 107.3(4) . .
C61 C46 C56 117.8(4) . .
C61 C46 C43 120.2(4) . .
C56 C46 C43 121.9(4) . .
C51 C47 C35 107.4(4) . .
C50 C48 C62 120.3(5) . .
C65 C49 C68 117.4(5) . .
C65 C49 C36 121.9(5) . .
C68 C49 C36 120.7(5) . .
C48 C50 C59 119.2(5) . .
C48 C50 C53 120.4(5) . .
C59 C50 C53 120.3(4) . .
C47 C51 C38 107.7(4) . .
C58 C52 C31 106.6(4) . .
O13 C53 O8 120.1(5) . .
O13 C53 C50 119.9(5) . .
O8 C53 C50 120.0(4) . .
O13 C53 Nd2 56.9(3) . .
O8 C53 Nd2 63.4(2) . .
C50 C53 Nd2 174.6(3) . .
C45 C54 C25 107.4(4) . .
C69 C55 C66 115.9(5) . .
C69 C55 C41 120.5(5) . .
C66 C55 C41 123.6(5) . .
C42 C56 C46 121.1(5) . .
C63 C57 C34 107.6(4) . .
C52 C58 C27 107.1(4) . .
C60 C59 C50 120.2(5) . .
C59 C60 C39 121.2(5) . .
C64 C61 C46 121.5(5) . .
C39 C62 C48 120.7(5) . .
C57 C63 C44 106.0(5) . .
C28 C64 C61 120.4(5) . .
C49 C65 C66 121.6(5) . .
C65 C66 C55 121.8(5) . .
O18 C67 O18 139.1(10) 2_556 .
C49 C68 C69 121.1(6) . .
C55 C69 C68 122.2(6) . .
C30 C70 C71 122.7(6) . .
C32 C71 C70 121.9(6) . .
C30 C72 C73 122.7(6) . .
C32 C73 C72 122.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O16 2.489(3) 6
Nd1 O16 2.489(3) .
Nd1 O10 2.493(5) 5_556
Nd1 O14 2.497(4) 8_545
Nd1 O14 2.497(4) 3
Nd1 O11 2.529(5) 5_556
Nd1 O9 2.598(3) .
Nd1 O9 2.598(3) 6
Nd1 O6 2.694(3) 3
Nd1 O6 2.694(3) 8_545
Nd1 C33 2.925(5) .
Nd1 C33 2.925(5) 6
Nd2 O13 2.476(4) .
Nd2 O13 2.476(4) 6
Nd2 O12 2.524(5) .
Nd2 O15 2.546(3) 8_445
Nd2 O15 2.546(3) 3_455
Nd2 O10 2.561(5) .
Nd2 O8 2.619(3) 6
Nd2 O8 2.619(3) .
Nd2 O7 2.653(3) 8_445
Nd2 O7 2.653(3) 3_455
Nd2 C53 2.929(5) .
Zn3 N20 2.049(4) .
Zn3 N23 2.057(4) .
Zn3 O18 2.069(5) .
Zn3 N21 2.071(4) .
Zn3 N22 2.074(4) .
Na4 O17 2.231(4) .
Na4 O8 2.258(4) .
Na4 O9 2.291(4) 2_556
Na4 O6 2.411(4) 7_446
Na4 O7 2.452(4) 8_445
Na4 O10 2.794(2) .
Na4 Na5 3.596(3) 7_446
Na4 Nd1 3.725(2) 5_556
Na5 O19 2.288(10) .
Na5 O6 2.319(4) .
Na5 O6 2.319(4) 6_545
Na5 O7 2.336(4) 2_556
Na5 O7 2.336(4) 5_546
Na5 Na4 3.596(3) 4_446
Na5 Na4 3.596(3) 7_446
Na5 Nd1 3.835(3) 3_445
Na5 Nd2 3.853(3) 7_446
O6 C36 1.281(6) .
O6 Na4 2.411(4) 7_446
O6 Nd1 2.694(3) 3_445
O7 C29 1.263(6) .
O7 Na5 2.336(4) 5_546
O7 Na4 2.452(4) 8_545
O7 Nd2 2.653(3) 3_545
O8 C53 1.276(6) .
O9 C33 1.250(6) .
O9 Na4 2.291(4) 2_556
O10 N24 1.327(8) .
O10 Nd1 2.493(5) 5_556
O10 Na4 2.794(2) 6
O11 N24 1.271(9) .
O11 Nd1 2.529(5) 5_556
O12 N24 1.252(9) .
O13 C53 1.263(6) .
O14 C36 1.259(6) .
O14 Nd1 2.497(4) 3_445
O15 C29 1.249(6) .
O15 Nd2 2.546(3) 3_545
O16 C33 1.278(6) .
O18 C67 1.181(5) .
N20 C38 1.377(6) .
N20 C35 1.394(6) .
N21 C34 1.368(6) .
N21 C44 1.371(6) .
N22 C31 1.355(6) .
N22 C27 1.362(6) .
N23 C25 1.374(6) .
N23 C26 1.378(6) .
N24 Nd1 2.952(9) 5_556
C25 C37 1.403(7) .
C25 C54 1.448(7) .
C26 C41 1.390(7) .
C26 C45 1.445(6) .
C27 C43 1.413(7) .
C27 C58 1.448(7) .
C28 C64 1.380(7) .
C28 C42 1.399(7) .
C28 C33 1.487(7) .
C29 C32 1.495(6) .
C29 Nd2 2.969(5) 3_545
C30 C72 1.322(8) .
C30 C70 1.342(8) .
C30 C37 1.486(7) .
C31 C40 1.403(7) .
C31 C52 1.444(7) .
C32 C73 1.325(8) .
C32 C71 1.337(8) .
C34 C40 1.412(7) .
C34 C57 1.436(7) .
C35 C43 1.392(6) .
C35 C47 1.447(7) .
C36 C49 1.485(7) .
C36 Nd1 2.984(5) 3_445
C37 C38 1.397(7) .
C38 C51 1.447(7) .
C39 C62 1.377(7) .
C39 C60 1.397(7) .
C39 C40 1.496(7) .
C41 C44 1.408(7) .
C41 C55 1.500(7) .
C42 C56 1.387(7) .
C43 C46 1.494(6) .
C44 C63 1.442(7) .
C45 C54 1.353(7) .
C46 C61 1.389(7) .
C46 C56 1.401(7) .
C47 C51 1.349(7) .
C48 C50 1.383(7) .
C48 C62 1.393(7) .
C49 C65 1.352(7) .
C49 C68 1.361(8) .
C50 C59 1.385(7) .
C50 C53 1.484(7) .
C52 C58 1.361(7) .
C55 C69 1.356(8) .
C55 C66 1.383(7) .
C57 C63 1.365(7) .
C59 C60 1.373(7) .
C61 C64 1.383(7) .
C65 C66 1.370(7) .
C67 O18 1.181(5) 2_556
C68 C69 1.382(8) .
C70 C71 1.379(8) .
C72 C73 1.389(9) .
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 -0.012 -0.003 -0.017 3722 964 ' '
2 0.000 0.500 0.509 499 115 ' '
3 0.500 0.000 0.376 499 115 ' '
