#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:40:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180272 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/58/7115867.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_7115867
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         'C96 H53 N9 Na3 O23 Pr2'
_chemical_formula_sum            'C96 H53 N9 Na3 O23 Pr2'
_chemical_formula_weight         2051.26
_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                 109.685(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.0534(12)
_cell_length_b                   35.2658(13)
_cell_length_c                   11.3000(6)
_cell_measurement_reflns_used    6502
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      1.75
_cell_volume                     12402.1(9)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43564
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.8837
_exptl_absorpt_correction_T_min  0.7737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4108
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
 Severely disordered water and dimethyl acetamide solvent.
;
_refine_diff_density_max         1.981
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0894P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                6502
_reflns_number_total             11614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05601a1.cif
_cod_data_source_block           gt46sq(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7115867
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
Pr1 Pr 0.264076(12) 0.5000 0.79023(6) 0.0612(2) Uani 1 2 d S
Pr2 Pr 0.207775(12) 0.5000 1.15493(6) 0.0627(2) Uani 1 2 d S
Na3 Na -0.17867(9) 0.0000 0.1395(4) 0.0578(10) Uani 1 2 d S
Na4 Na 0.25145(7) 0.42474(6) 1.0017(3) 0.0621(8) Uani 1 1 d .
O5 O 0.23127(13) 0.5000 0.9645(5) 0.0516(16) Uani 1 2 d S
O6 O 0.22886(11) 0.45690(9) 0.6094(4) 0.0463(10) Uani 1 1 d .
O7 O 0.18573(17) 0.5000 0.7639(7) 0.068(2) Uani 1 2 d S
O8 O -0.19397(11) 0.43024(9) -0.0682(4) 0.0578(12) Uani 1 1 d .
O9 O 0.25596(12) 0.04374(10) 0.6630(4) 0.0568(12) Uani 1 1 d .
O10 O -0.17378(12) 0.04424(11) -0.2003(5) 0.0606(12) Uani 1 1 d .
O11 O -0.18699(10) 0.04238(9) -0.0231(4) 0.0493(11) Uani 1 1 d .
O12 O 0.23560(11) 0.42954(9) 0.7900(4) 0.0524(11) Uani 1 1 d .
O13 O -0.14743(10) 0.45520(10) -0.1484(4) 0.0549(12) Uani 1 1 d .
O14 O 0.16076(16) 0.5000 0.9266(7) 0.070(2) Uani 1 2 d S
H14 H 0.1799 0.5000 1.0106 0.084 Uiso 1 2 d SR
O15 O 0.25894(18) 0.36088(16) 1.0222(5) 0.110(2) Uani 1 1 d .
O16 O 0.22102(11) 0.04328(10) 0.7974(4) 0.0513(11) Uani 1 1 d .
O17 O -0.1104(3) 0.0000 0.2854(11) 0.157(4) Uani 1 2 d S
N18 N -0.02356(11) 0.23882(11) 0.1310(4) 0.0367(11) Uani 1 1 d .
N19 N 0.03693(12) 0.18110(11) 0.2617(4) 0.0402(12) Uani 1 1 d .
H19 H 0.0405 0.2063 0.2534 0.048 Uiso 1 1 d R
N20 N 0.09935(12) 0.24002(11) 0.3719(4) 0.0432(12) Uani 1 1 d .
N21 N 0.03725(11) 0.29871(11) 0.2532(4) 0.0427(12) Uani 1 1 d .
H21 H 0.0396 0.2743 0.2404 0.051 Uiso 1 1 calc R
N22 N 0.1907(2) 0.5000 0.8785(11) 0.067(3) Uani 1 2 d S
C23 C -0.13260(14) 0.08473(13) -0.0372(6) 0.0393(14) Uani 1 1 d .
C24 C -0.16632(15) 0.05510(13) -0.0879(7) 0.0447(17) Uani 1 1 d .
C25 C 0.19673(16) 0.08571(14) 0.6225(6) 0.0451(16) Uani 1 1 d .
C26 C 0.00184(15) 0.15842(13) 0.2032(6) 0.0430(15) Uani 1 1 d .
C27 C 0.00111(15) 0.32038(14) 0.1986(6) 0.0428(15) Uani 1 1 d .
C28 C -0.03664(15) 0.17017(13) 0.1152(5) 0.0385(14) Uani 1 1 d .
C29 C -0.15948(16) 0.42905(14) -0.0886(6) 0.0510(17) Uani 1 1 d .
C30 C 0.22589(17) 0.05607(15) 0.6987(7) 0.0489(17) Uani 1 1 d .
C31 C 0.22108(16) 0.42929(14) 0.6735(7) 0.0477(17) Uani 1 1 d .
C32 C -0.12932(15) 0.39592(13) -0.0454(6) 0.0461(16) Uani 1 1 d .
C33 C 0.06875(15) 0.32092(14) 0.3299(6) 0.0432(15) Uani 1 1 d .
C34 C -0.07073(14) 0.33761(14) 0.0540(6) 0.0431(15) Uani 1 1 d .
C35 C 0.19524(16) 0.39679(14) 0.6014(7) 0.0498(17) Uani 1 1 d .
C36 C -0.03753(15) 0.30763(13) 0.1112(6) 0.0435(15) Uani 1 1 d .
C37 C -0.04768(15) 0.27035(14) 0.0748(6) 0.0417(14) Uani 1 1 d .
C38 C -0.04715(15) 0.20759(13) 0.0784(5) 0.0395(14) Uani 1 1 d .
C39 C 0.11077(15) 0.17140(14) 0.4074(6) 0.0447(15) Uani 1 1 d .
C40 C -0.06984(15) 0.14021(13) 0.0628(6) 0.0411(15) Uani 1 1 d .
C41 C 0.12454(16) 0.27100(15) 0.4154(6) 0.0537(18) Uani 1 1 d .
C42 C 0.14149(16) 0.14155(14) 0.4815(6) 0.0461(16) Uani 1 1 d .
C43 C 0.12467(15) 0.20891(14) 0.4182(6) 0.0529(17) Uani 1 1 d .
C44 C 0.05487(17) 0.12070(14) 0.3270(6) 0.0521(17) Uani 1 1 d .
H44 H 0.0709 0.0994 0.3692 0.063 Uiso 1 1 calc R
C45 C 0.11034(15) 0.30823(14) 0.4019(6) 0.0507(17) Uani 1 1 d .
C46 C 0.14104(17) 0.33849(15) 0.4706(6) 0.0521(17) Uani 1 1 d .
C47 C 0.06984(15) 0.15910(14) 0.3382(6) 0.0476(16) Uani 1 1 d .
C48 C 0.01360(17) 0.12000(14) 0.2452(6) 0.0538(17) Uani 1 1 d .
H48 H -0.0041 0.0982 0.2204 0.065 Uiso 1 1 calc R
C49 C 0.16818(17) 0.22085(16) 0.4885(7) 0.073(2) Uani 1 1 d .
H49 H 0.1921 0.2049 0.5279 0.088 Uiso 1 1 calc R
C50 C -0.08707(15) 0.25751(14) -0.0226(6) 0.0527(18) Uani 1 1 d .
H50 H -0.1088 0.2732 -0.0769 0.063 Uiso 1 1 calc R
C51 C -0.08677(16) 0.21978(15) -0.0211(6) 0.0558(18) Uani 1 1 d .
H51 H -0.1082 0.2036 -0.0744 0.067 Uiso 1 1 calc R
C52 C 0.18183(18) 0.36894(15) 0.6689(7) 0.063(2) Uani 1 1 d .
H52 H 0.1904 0.3700 0.7579 0.075 Uiso 1 1 calc R
C53 C 0.05220(16) 0.35799(15) 0.3273(6) 0.0591(19) Uani 1 1 d .
H53 H 0.0671 0.3793 0.3730 0.071 Uiso 1 1 calc R
C54 C 0.16805(17) 0.25912(16) 0.4869(8) 0.086(3) Uani 1 1 d .
H54 H 0.1919 0.2753 0.5252 0.103 Uiso 1 1 calc R
C55 C 0.01040(17) 0.35753(16) 0.2461(7) 0.0593(19) Uani 1 1 d .
H55 H -0.0088 0.3785 0.2258 0.071 Uiso 1 1 calc R
C56 C 0.18231(17) 0.39552(16) 0.4743(7) 0.0566(18) Uani 1 1 d .
H56 H 0.1914 0.4148 0.4302 0.068 Uiso 1 1 calc R
C57 C 0.15595(17) 0.36645(16) 0.4067(7) 0.0604(19) Uani 1 1 d .
H57 H 0.1481 0.3655 0.3178 0.072 Uiso 1 1 calc R
C58 C -0.09210(16) 0.39434(17) -0.0715(6) 0.0576(18) Uani 1 1 d .
H58 H -0.0858 0.4133 -0.1225 0.069 Uiso 1 1 calc R
C59 C -0.13879(17) 0.36756(16) 0.0271(7) 0.064(2) Uani 1 1 d .
H59 H -0.1652 0.3682 0.0434 0.077 Uiso 1 1 calc R
C60 C -0.06336(17) 0.36502(16) -0.0233(6) 0.0557(18) Uani 1 1 d .
H60 H -0.0379 0.3638 -0.0442 0.067 Uiso 1 1 calc R
C61 C -0.10992(17) 0.33855(16) 0.0755(7) 0.063(2) Uani 1 1 d .
H61 H -0.1168 0.3191 0.1237 0.076 Uiso 1 1 calc R
C62 C 0.19992(19) 0.09789(18) 0.5123(7) 0.066(2) Uani 1 1 d .
H62 H 0.2208 0.0868 0.4821 0.080 Uiso 1 1 calc R
C63 C 0.15560(19) 0.33982(16) 0.6021(7) 0.070(2) Uani 1 1 d .
H63 H 0.1473 0.3203 0.6471 0.084 Uiso 1 1 calc R
C64 C 0.1734(2) 0.12610(19) 0.4430(8) 0.075(2) Uani 1 1 d .
H64 H 0.1771 0.1350 0.3680 0.090 Uiso 1 1 calc R
C65 C 0.1662(2) 0.1017(2) 0.6610(7) 0.084(2) Uani 1 1 d .
H65 H 0.1636 0.0937 0.7384 0.101 Uiso 1 1 calc R
C66 C -0.1092(3) 0.0985(3) -0.1035(9) 0.130(4) Uani 1 1 d .
H66 H -0.1129 0.0884 -0.1845 0.155 Uiso 1 1 calc R
C67 C -0.0790(3) 0.1278(3) -0.0549(8) 0.116(4) Uani 1 1 d .
H67 H -0.0649 0.1389 -0.1071 0.139 Uiso 1 1 calc R
C68 C 0.1391(2) 0.1288(2) 0.5933(8) 0.092(3) Uani 1 1 d .
H68 H 0.1180 0.1392 0.6241 0.111 Uiso 1 1 calc R
C69 C -0.1253(4) 0.0993(3) 0.0725(11) 0.212(7) Uani 1 1 d .
H69 H -0.1426 0.0914 0.1202 0.224 Uiso 1 1 calc R
C70 C -0.0930(3) 0.1263(3) 0.1248(11) 0.177(7) Uani 1 1 d .
H70 H -0.0879 0.1347 0.2085 0.212 Uiso 1 1 calc R
O72 O 0.23445(18) 0.5000 0.4740(7) 0.081(2) Uani 1 2 d S
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 Pr1 O6 74.97(16) . 6_565
O6 Pr1 O7 74.03(17) . .
O6 Pr1 O7 74.03(17) 6_565 .
O6 Pr1 O5 115.46(11) . .
O6 Pr1 O5 115.47(11) 6_565 .
O7 Pr1 O5 53.1(2) . .
O6 Pr1 O10 123.56(14) . 3_556
O6 Pr1 O10 78.99(13) 6_565 3_556
O7 Pr1 O10 142.18(9) . 3_556
O5 Pr1 O10 120.90(13) . 3_556
O6 Pr1 O10 78.99(13) . 8_556
O6 Pr1 O10 123.56(14) 6_565 8_556
O7 Pr1 O10 142.18(9) . 8_556
O5 Pr1 O10 120.90(13) . 8_556
O10 Pr1 O10 75.35(18) 3_556 8_556
O6 Pr1 O11 170.84(12) . 3_556
O6 Pr1 O11 107.44(12) 6_565 3_556
O7 Pr1 O11 115.11(17) . 3_556
O5 Pr1 O11 71.87(12) . 3_556
O10 Pr1 O11 49.78(14) 3_556 3_556
O10 Pr1 O11 92.56(12) 8_556 3_556
O6 Pr1 O11 107.44(12) . 8_556
O6 Pr1 O11 170.84(12) 6_565 8_556
O7 Pr1 O11 115.11(17) . 8_556
O5 Pr1 O11 71.87(12) . 8_556
O10 Pr1 O11 92.56(12) 3_556 8_556
O10 Pr1 O11 49.78(14) 8_556 8_556
O11 Pr1 O11 68.79(16) 3_556 8_556
O6 Pr1 O12 50.41(13) . .
O6 Pr1 O12 120.07(12) 6_565 .
O7 Pr1 O12 69.40(8) . .
O5 Pr1 O12 76.00(11) . .
O10 Pr1 O12 148.37(12) 3_556 .
O10 Pr1 O12 73.03(12) 8_556 .
O11 Pr1 O12 130.57(13) 3_556 .
O11 Pr1 O12 66.03(11) 8_556 .
O6 Pr1 O12 120.07(12) . 6_565
O6 Pr1 O12 50.41(13) 6_565 6_565
O7 Pr1 O12 69.40(8) . 6_565
O5 Pr1 O12 75.99(11) . 6_565
O10 Pr1 O12 73.04(12) 3_556 6_565
O10 Pr1 O12 148.37(12) 8_556 6_565
O11 Pr1 O12 66.03(11) 3_556 6_565
O11 Pr1 O12 130.57(13) 8_556 6_565
O12 Pr1 O12 138.55(16) . 6_565
O6 Pr1 N22 93.89(19) . .
O6 Pr1 N22 93.89(18) 6_565 .
O7 Pr1 N22 25.2(2) . .
O5 Pr1 N22 27.9(2) . .
O10 Pr1 N22 137.37(13) 3_556 .
O10 Pr1 N22 137.37(14) 8_556 .
O11 Pr1 N22 94.75(19) 3_556 .
O11 Pr1 N22 94.75(19) 8_556 .
O12 Pr1 N22 70.44(10) . .
O12 Pr1 N22 70.44(10) 6_565 .
O6 Pr1 C31 97.30(15) . 6_565
O6 Pr1 C31 25.69(16) 6_565 6_565
O7 Pr1 C31 67.93(13) . 6_565
O5 Pr1 C31 94.54(15) . 6_565
O10 Pr1 C31 76.23(13) 3_556 6_565
O10 Pr1 C31 142.60(16) 8_556 6_565
O11 Pr1 C31 87.25(14) 3_556 6_565
O11 Pr1 C31 155.00(16) 8_556 6_565
O12 Pr1 C31 132.26(13) . 6_565
O12 Pr1 C31 24.83(14) 6_565 6_565
N22 Pr1 C31 79.76(16) . 6_565
O14 Pr2 O13 76.22(15) . 2_556
O14 Pr2 O13 76.22(15) . 5_566
O13 Pr2 O13 77.44(16) 2_556 5_566
O14 Pr2 O9 142.36(9) . 4_557
O13 Pr2 O9 123.99(14) 2_556 4_557
O13 Pr2 O9 78.19(12) 5_566 4_557
O14 Pr2 O9 142.36(9) . 7_557
O13 Pr2 O9 78.19(12) 2_556 7_557
O13 Pr2 O9 123.99(14) 5_566 7_557
O9 Pr2 O9 75.24(17) 4_557 7_557
O14 Pr2 O5 52.29(18) . .
O13 Pr2 O5 116.24(12) 2_556 .
O13 Pr2 O5 116.24(12) 5_566 .
O9 Pr2 O5 119.77(12) 4_557 .
O9 Pr2 O5 119.77(12) 7_557 .
O14 Pr2 O8 69.47(10) . 2_556
O13 Pr2 O8 50.80(12) 2_556 2_556
O13 Pr2 O8 122.54(11) 5_566 2_556
O9 Pr2 O8 148.14(13) 4_557 2_556
O9 Pr2 O8 73.00(13) 7_557 2_556
O5 Pr2 O8 75.32(10) . 2_556
O14 Pr2 O8 69.47(9) . 5_566
O13 Pr2 O8 122.54(11) 2_556 5_566
O13 Pr2 O8 50.80(12) 5_566 5_566
O9 Pr2 O8 73.00(13) 4_557 5_566
O9 Pr2 O8 148.14(13) 7_557 5_566
O5 Pr2 O8 75.32(10) . 5_566
O8 Pr2 O8 138.5(2) 2_556 5_566
O14 Pr2 O16 113.49(16) . 4_557
O13 Pr2 O16 170.09(13) 2_556 4_557
O13 Pr2 O16 106.17(11) 5_566 4_557
O9 Pr2 O16 49.51(14) 4_557 4_557
O9 Pr2 O16 92.31(12) 7_557 4_557
O5 Pr2 O16 70.86(13) . 4_557
O8 Pr2 O16 129.23(12) 2_556 4_557
O8 Pr2 O16 64.92(11) 5_566 4_557
O14 Pr2 O16 113.49(15) . 7_557
O13 Pr2 O16 106.17(11) 2_556 7_557
O13 Pr2 O16 170.09(13) 5_566 7_557
O9 Pr2 O16 92.31(12) 4_557 7_557
O9 Pr2 O16 49.51(14) 7_557 7_557
O5 Pr2 O16 70.86(13) . 7_557
O8 Pr2 O16 64.92(11) 2_556 7_557
O8 Pr2 O16 129.23(12) 5_566 7_557
O16 Pr2 O16 68.77(15) 4_557 7_557
O14 Pr2 C29 69.10(14) . 2_556
O13 Pr2 C29 25.91(15) 2_556 2_556
O13 Pr2 C29 99.79(14) 5_566 2_556
O9 Pr2 C29 143.00(17) 4_557 2_556
O9 Pr2 C29 75.80(14) 7_557 2_556
O5 Pr2 C29 94.57(15) . 2_556
O8 Pr2 C29 25.01(14) 2_556 2_556
O8 Pr2 C29 133.86(13) 5_566 2_556
O16 Pr2 C29 153.78(14) 4_557 2_556
O16 Pr2 C29 86.06(13) 7_557 2_556
O14 Pr2 C29 69.10(14) . 5_566
O13 Pr2 C29 99.79(14) 2_556 5_566
O13 Pr2 C29 25.91(15) 5_566 5_566
O9 Pr2 C29 75.80(14) 4_557 5_566
O9 Pr2 C29 143.00(17) 7_557 5_566
O5 Pr2 C29 94.57(15) . 5_566
O8 Pr2 C29 133.86(13) 2_556 5_566
O8 Pr2 C29 25.01(14) 5_566 5_566
O16 Pr2 C29 86.06(13) 4_557 5_566
O16 Pr2 C29 153.78(14) 7_557 5_566
C29 Pr2 C29 117.5(2) 2_556 5_566
O11 Na3 O11 80.5(2) . 6
O11 Na3 O17 113.2(2) . .
O11 Na3 O17 113.2(2) 6 .
O11 Na3 O16 137.81(19) . 5_556
O11 Na3 O16 84.09(15) 6 5_556
O17 Na3 O16 108.9(3) . 5_556
O11 Na3 O16 84.09(15) . 2_556
O11 Na3 O16 137.81(19) 6 2_556
O17 Na3 O16 108.9(3) . 2_556
O16 Na3 O16 81.5(2) 5_556 2_556
O11 Na3 O5 69.28(14) . 3_444
O11 Na3 O5 69.28(14) 6 3_444
O17 Na3 O5 176.5(4) . 3_444
O16 Na3 O5 68.53(14) 5_556 3_444
O16 Na3 O5 68.53(14) 2_556 3_444
O11 Na3 Na4 104.55(15) . 3_444
O11 Na3 Na4 43.61(11) 6 3_444
O17 Na3 Na4 130.97(6) . 3_444
O16 Na3 Na4 43.24(12) 5_556 3_444
O16 Na3 Na4 104.84(13) 2_556 3_444
O5 Na3 Na4 48.96(5) 3_444 3_444
O11 Na3 Na4 43.61(11) . 8_454
O11 Na3 Na4 104.55(15) 6 8_454
O17 Na3 Na4 130.97(6) . 8_454
O16 Na3 Na4 104.84(13) 5_556 8_454
O16 Na3 Na4 43.24(12) 2_556 8_454
O5 Na3 Na4 48.96(5) 3_444 8_454
Na4 Na3 Na4 97.92(10) 3_444 8_454
O11 Na3 Pr1 44.14(11) . 3_444
O11 Na3 Pr1 44.14(11) 6 3_444
O17 Na3 Pr1 141.0(3) . 3_444
O16 Na3 Pr1 100.28(14) 5_556 3_444
O16 Na3 Pr1 100.28(14) 2_556 3_444
O5 Na3 Pr1 42.52(13) 3_444 3_444
Na4 Na3 Pr1 60.79(7) 3_444 3_444
Na4 Na3 Pr1 60.79(7) 8_454 3_444
O11 Na3 Pr2 100.42(12) . 3_444
O11 Na3 Pr2 100.42(12) 6 3_444
O17 Na3 Pr2 135.1(3) . 3_444
O16 Na3 Pr2 44.53(10) 5_556 3_444
O16 Na3 Pr2 44.53(10) 2_556 3_444
O5 Na3 Pr2 41.33(12) 3_444 3_444
Na4 Na3 Pr2 60.73(6) 3_444 3_444
Na4 Na3 Pr2 60.73(6) 8_454 3_444
Pr1 Na3 Pr2 83.85(6) 3_444 3_444
O15 Na4 O12 99.21(19) . .
O15 Na4 O8 97.19(19) . 2_556
O12 Na4 O8 114.75(18) . 2_556
O15 Na4 O16 111.9(2) . 7_557
O12 Na4 O16 146.25(16) . 7_557
O8 Na4 O16 75.08(16) 2_556 7_557
O15 Na4 O11 114.66(18) . 8_556
O12 Na4 O11 75.50(15) . 8_556
O8 Na4 O11 145.03(16) 2_556 8_556
O16 Na4 O11 79.72(15) 7_557 8_556
O15 Na4 O5 172.6(2) . .
O12 Na4 O5 78.96(16) . .
O8 Na4 O5 77.32(15) 2_556 .
O16 Na4 O5 71.76(15) 7_557 .
O11 Na4 O5 71.97(14) 8_556 .
O15 Na4 Na3 132.11(17) . 3_556
O12 Na4 Na3 107.07(13) . 3_556
O8 Na4 Na3 106.63(13) 2_556 3_556
O16 Na4 Na3 41.43(12) 7_557 3_556
O11 Na4 Na3 40.84(12) 8_556 3_556
O5 Na4 Na3 54.94(10) . 3_556
O15 Na4 Pr1 138.46(17) . .
O12 Na4 Pr1 45.72(9) . .
O8 Na4 Pr1 116.24(12) 2_556 .
O16 Na4 Pr1 100.57(12) 7_557 .
O11 Na4 Pr1 45.77(9) 8_556 .
O5 Na4 Pr1 43.68(13) . .
Na3 Na4 Pr1 62.82(7) 3_556 .
O15 Na4 Pr2 135.01(17) . .
O12 Na4 Pr2 116.65(12) . .
O8 Na4 Pr2 44.47(9) 2_556 .
O16 Na4 Pr2 46.58(9) 7_557 .
O11 Na4 Pr2 100.60(11) 8_556 .
O5 Na4 Pr2 42.73(13) . .
Na3 Na4 Pr2 63.58(6) 3_556 .
Pr1 Na4 Pr2 86.24(5) . .
N22 O5 Pr2 95.5(5) . .
N22 O5 Pr1 91.3(5) . .
Pr2 O5 Pr1 173.23(18) . .
N22 O5 Na4 103.86(10) . 6_565
Pr2 O5 Na4 89.89(14) . 6_565
Pr1 O5 Na4 88.48(13) . 6_565
N22 O5 Na4 103.86(10) . .
Pr2 O5 Na4 89.89(14) . .
Pr1 O5 Na4 88.48(13) . .
Na4 O5 Na4 152.17(19) 6_565 .
N22 O5 Na3 176.8(6) . 3_556
Pr2 O5 Na3 87.67(17) . 3_556
Pr1 O5 Na3 85.56(16) . 3_556
Na4 O5 Na3 76.09(9) 6_565 3_556
Na4 O5 Na3 76.09(9) . 3_556
C31 O6 Pr1 97.2(4) . .
N22 O7 Pr1 96.2(4) . .
C29 O8 Na4 169.4(4) . 2_556
C29 O8 Pr2 91.0(3) . 5_566
Na4 O8 Pr2 98.25(13) 2_556 5_566
C30 O9 Pr2 99.1(4) . 7_557
C24 O10 Pr1 96.2(3) . 3_444
C24 O11 Na3 139.5(3) . .
C24 O11 Na4 122.8(3) . 8_454
Na3 O11 Na4 95.54(19) . 8_454
C24 O11 Pr1 92.5(3) . 3_444
Na3 O11 Pr1 98.37(13) . 3_444
Na4 O11 Pr1 92.89(12) 8_454 3_444
C31 O12 Na4 170.0(4) . .
C31 O12 Pr1 91.0(3) . .
Na4 O12 Pr1 96.45(15) . .
C29 O13 Pr2 94.8(3) . 5_566
N22 O14 Pr2 97.8(5) . .
C30 O16 Na3 140.3(4) . 5_556
C30 O16 Na4 122.9(3) . 7_557
Na3 O16 Na4 95.3(2) 5_556 7_557
C30 O16 Pr2 90.9(3) . 7_557
Na3 O16 Pr2 98.12(14) 5_556 7_557
Na4 O16 Pr2 92.83(13) 7_557 7_557
C38 N18 C37 106.9(4) . .
C47 N19 C26 109.4(4) . .
C41 N20 C43 106.5(4) . .
C33 N21 C27 109.2(4) . .
O7 N22 O14 126.2(8) . .
O7 N22 O5 119.4(7) . .
O14 N22 O5 114.4(9) . .
O7 N22 Pr1 58.6(4) . .
O14 N22 Pr1 175.2(7) . .
O5 N22 Pr1 60.8(4) . .
O7 N22 Pr2 176.8(6) . .
O14 N22 Pr2 57.0(5) . .
O5 N22 Pr2 57.4(5) . .
Pr1 N22 Pr2 118.2(3) . .
C69 C23 C66 116.1(6) . .
C69 C23 C24 121.5(6) . .
C66 C23 C24 122.4(6) . .
O11 C24 O10 121.4(5) . .
O11 C24 C23 120.9(6) . .
O10 C24 C23 117.6(6) . .
O11 C24 Pr1 62.8(3) . 3_444
O10 C24 Pr1 58.7(3) . 3_444
C23 C24 Pr1 175.0(4) . 3_444
C62 C25 C65 117.5(6) . .
C62 C25 C30 121.4(6) . .
C65 C25 C30 121.1(7) . .
N19 C26 C28 126.1(4) . .
N19 C26 C48 107.3(4) . .
C28 C26 C48 126.5(4) . .
N21 C27 C36 125.9(4) . .
N21 C27 C55 107.5(4) . .
C36 C27 C55 126.7(4) . .
C26 C28 C38 125.0(4) . .
C26 C28 C40 116.5(4) . .
C38 C28 C40 118.4(4) . .
O8 C29 O13 122.9(5) . .
O8 C29 C32 121.1(5) . .
O13 C29 C32 116.1(5) . .
O8 C29 Pr2 64.0(3) . 5_566
O13 C29 Pr2 59.3(2) . 5_566
C32 C29 Pr2 172.1(3) . 5_566
O16 C30 O9 120.3(5) . .
O16 C30 C25 120.9(6) . .
O9 C30 C25 118.8(6) . .
O16 C30 Pr2 64.2(3) . 7_557
O9 C30 Pr2 56.2(3) . 7_557
C25 C30 Pr2 173.9(4) . 7_557
O12 C31 O6 120.8(5) . .
O12 C31 C35 122.0(5) . .
O6 C31 C35 117.2(6) . .
O12 C31 Pr1 64.1(3) . .
O6 C31 Pr1 57.1(3) . .
C35 C31 Pr1 172.3(4) . .
C58 C32 C59 119.8(5) . .
C58 C32 C29 120.7(5) . .
C59 C32 C29 119.5(5) . .
N21 C33 C53 108.2(4) . .
N21 C33 C45 125.0(4) . .
C53 C33 C45 126.8(5) . .
C60 C34 C61 117.8(5) . .
C60 C34 C36 120.4(5) . .
C61 C34 C36 121.8(5) . .
C56 C35 C52 120.6(5) . .
C56 C35 C31 121.4(5) . .
C52 C35 C31 117.9(6) . .
C37 C36 C27 125.9(4) . .
C37 C36 C34 118.1(4) . .
C27 C36 C34 116.0(4) . .
C36 C37 N18 125.4(4) . .
C36 C37 C50 125.5(5) . .
N18 C37 C50 108.9(4) . .
N18 C38 C28 125.9(4) . .
N18 C38 C51 109.1(4) . .
C28 C38 C51 124.9(4) . .
C47 C39 C43 125.3(5) . .
C47 C39 C42 116.3(4) . .
C43 C39 C42 118.3(4) . .
C70 C40 C67 116.0(6) . .
C70 C40 C28 122.8(6) . .
C67 C40 C28 121.1(6) . .
N20 C41 C45 125.3(4) . .
N20 C41 C54 109.9(4) . .
C45 C41 C54 124.7(5) . .
C68 C42 C64 116.8(6) . .
C68 C42 C39 120.3(6) . .
C64 C42 C39 122.9(6) . .
N20 C43 C39 125.8(4) . .
N20 C43 C49 110.0(4) . .
C39 C43 C49 124.1(5) . .
C48 C44 C47 108.3(5) . .
C41 C45 C33 126.2(5) . .
C41 C45 C46 118.2(4) . .
C33 C45 C46 115.5(4) . .
C57 C46 C63 117.8(5) . .
C57 C46 C45 121.9(6) . .
C63 C46 C45 120.3(6) . .
N19 C47 C39 126.3(5) . .
N19 C47 C44 107.5(4) . .
C39 C47 C44 126.1(5) . .
C44 C48 C26 107.6(4) . .
C54 C49 C43 106.5(5) . .
C51 C50 C37 107.4(4) . .
C50 C51 C38 107.6(5) . .
C63 C52 C35 118.4(7) . .
C55 C53 C33 107.3(5) . .
C49 C54 C41 107.1(5) . .
C53 C55 C27 107.8(5) . .
C35 C56 C57 121.4(6) . .
C56 C57 C46 119.8(6) . .
C32 C58 C60 119.8(6) . .
C61 C59 C32 120.2(5) . .
C34 C60 C58 121.9(5) . .
C59 C61 C34 120.5(6) . .
C25 C62 C64 121.2(6) . .
C52 C63 C46 121.9(6) . .
C62 C64 C42 120.8(7) . .
C25 C65 C68 122.5(8) . .
C23 C66 C67 120.9(7) . .
C40 C67 C66 121.4(7) . .
C65 C68 C42 121.2(7) . .
C23 C69 C70 123.0(8) . .
C40 C70 C69 122.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O6 2.498(4) .
Pr1 O6 2.498(4) 6_565
Pr1 O7 2.505(6) .
Pr1 O5 2.548(6) .
Pr1 O10 2.553(4) 3_556
Pr1 O10 2.553(4) 8_556
Pr1 O11 2.646(4) 3_556
Pr1 O11 2.646(4) 8_556
Pr1 O12 2.657(3) .
Pr1 O12 2.657(3) 6_565
Pr1 N22 2.918(8) .
Pr1 C31 2.952(5) 6_565
Pr2 O14 2.524(6) .
Pr2 O13 2.526(3) 2_556
Pr2 O13 2.526(3) 5_566
Pr2 O9 2.527(4) 4_557
Pr2 O9 2.527(4) 7_557
Pr2 O5 2.522(6) .
Pr2 O8 2.631(3) 2_556
Pr2 O8 2.631(3) 5_566
Pr2 O16 2.703(3) 4_557
Pr2 O16 2.703(3) 7_557
Pr2 C29 2.926(5) 2_556
Pr2 C29 2.926(5) 5_566
Na3 O11 2.312(5) .
Na3 O11 2.312(5) 6
Na3 O17 2.303(10) .
Na3 O16 2.339(5) 5_556
Na3 O16 2.339(5) 2_556
Na3 O5 2.967(5) 3_444
Na3 Na4 3.519(3) 3_444
Na3 Na4 3.519(3) 8_454
Na3 Pr1 3.759(4) 3_444
Na3 Pr2 3.816(3) 3_444
Na4 O15 2.269(6) .
Na4 O12 2.276(5) .
Na4 O8 2.275(5) 2_556
Na4 O16 2.421(5) 7_557
Na4 O11 2.439(4) 8_556
Na4 O5 2.735(2) .
Na4 Na3 3.519(3) 3_556
O5 N22 1.366(9) .
O5 Na4 2.734(2) 6_565
O5 Na3 2.968(5) 3_556
O6 C31 1.290(7) .
O7 N22 1.249(10) .
O8 C29 1.238(7) .
O8 Na4 2.275(5) 2_556
O8 Pr2 2.631(3) 5_566
O9 C30 1.269(7) .
O9 Pr2 2.527(4) 7_557
O10 C24 1.268(7) .
O10 Pr1 2.553(4) 3_444
O11 C24 1.242(7) .
O11 Na4 2.439(4) 8_454
O11 Pr1 2.646(4) 3_444
O12 C31 1.240(7) .
O13 C29 1.283(7) .
O13 Pr2 2.526(3) 5_566
O14 N22 1.279(10) .
O16 C30 1.263(7) .
O16 Na3 2.339(5) 5_556
O16 Na4 2.421(5) 7_557
O16 Pr2 2.703(3) 7_557
N18 C38 1.365(6) .
N18 C37 1.391(6) .
N19 C47 1.378(6) .
N19 C26 1.380(6) .
N20 C41 1.361(6) .
N20 C43 1.372(6) .
N21 C33 1.356(6) .
N21 C27 1.377(6) .
C23 C69 1.287(10) .
C23 C66 1.336(9) .
C23 C24 1.494(6) .
C24 Pr1 2.972(5) 3_444
C25 C62 1.354(9) .
C25 C65 1.349(8) .
C25 C30 1.485(8) .
C26 C28 1.388(7) .
C26 C48 1.445(7) .
C27 C36 1.400(7) .
C27 C55 1.410(7) .
C28 C38 1.392(7) .
C28 C40 1.495(6) .
C29 C32 1.506(6) .
C29 Pr2 2.927(5) 5_566
C30 Pr2 3.001(6) 7_557
C31 C35 1.496(7) .
C32 C58 1.359(8) .
C32 C59 1.394(8) .
C33 C53 1.414(7) .
C33 C45 1.414(7) .
C34 C60 1.378(8) .
C34 C61 1.396(7) .
C34 C36 1.504(6) .
C35 C56 1.355(9) .
C35 C52 1.403(8) .
C36 C37 1.385(7) .
C37 C50 1.465(7) .
C38 C51 1.473(7) .
C39 C47 1.384(7) .
C39 C43 1.392(7) .
C39 C42 1.506(7) .
C40 C70 1.296(10) .
C40 C67 1.334(9) .
C41 C45 1.385(7) .
C41 C54 1.454(7) .
C42 C68 1.368(10) .
C42 C64 1.381(8) .
C43 C49 1.452(7) .
C44 C48 1.366(8) .
C44 C47 1.432(7) .
C45 C46 1.497(7) .
C46 C57 1.406(8) .
C46 C63 1.401(9) .
C49 C54 1.350(8) .
C50 C51 1.331(7) .
C52 C63 1.391(7) .
C53 C55 1.377(8) .
C56 C57 1.394(7) .
C58 C60 1.385(7) .
C59 C61 1.380(7) .
C62 C64 1.382(8) .
C65 C68 1.358(9) .
C66 C67 1.414(8) .
C69 C70 1.405(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 -0.029 -0.007 0.001 5357 1637 ' '
