#------------------------------------------------------------------------------
#$Date: 2016-06-20 12:08:03 +0300 (Mon, 20 Jun 2016) $
#$Revision: 183806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/58/7115873.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_7115873
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_sum            'C64 H60 N6 Na8 O20'
_chemical_formula_weight         1417.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.1090(10)
_cell_angle_beta                 94.0560(10)
_cell_angle_gamma                95.6510(10)
_cell_formula_units_Z            1
_cell_length_a                   6.4059(2)
_cell_length_b                   16.3502(5)
_cell_length_c                   17.8196(5)
_cell_measurement_reflns_used    4769
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      1.16
_cell_volume                     1831.95(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. ω and φ 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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24801
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
 Disordered DMA solvent included in the intralattice channel voids
;
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0897P)²+2.2119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                4769
_reflns_number_total             6709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05601a1.cif
_cod_data_source_block           gt45sq
_cod_database_code               7115873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Na1 Na 0.57075(19) 0.39640(8) 0.51929(7) 0.0160(3) Uani 1 1 d .
Na2 Na 0.87431(19) 0.50879(8) 0.41351(7) 0.0176(3) Uani 1 1 d .
Na3 Na 0.8496(2) 0.41205(9) -0.27141(8) 0.0239(4) Uani 1 1 d .
Na4 Na 1.2734(2) 0.31100(10) 0.64102(8) 0.0274(4) Uani 1 1 d .
O5 O 0.2193(4) 0.51455(14) 0.37420(13) 0.0176(5) Uani 1 1 d .
O6 O 0.5123(3) 0.46547(15) 0.41404(13) 0.0181(5) Uani 1 1 d .
O7 O 0.9061(4) 0.39056(15) 0.46913(14) 0.0229(6) Uani 1 1 d .
O8 O 1.2011(4) 0.35814(16) 0.52434(14) 0.0232(6) Uani 1 1 d .
O9 O 0.1956(4) 0.45561(16) -0.29239(14) 0.0250(6) Uani 1 1 d .
O10 O 0.4910(4) 0.40385(17) -0.26124(16) 0.0301(6) Uani 1 1 d .
O11 O 0.9202(4) 0.27910(17) -0.32035(17) 0.0327(7) Uani 1 1 d .
O12 O 0.9231(5) 0.4205(2) -0.14234(17) 0.0516(9) Uani 1 1 d .
O13 O 1.1485(5) 0.1894(2) -0.3027(2) 0.0490(9) Uani 1 1 d .
O14 O 0.5782(4) 0.27503(16) 0.57860(15) 0.0293(6) Uani 1 1 d .
H14A H 0.6921 0.2798 0.6121 0.044 Uiso 1 1 d R
H14B H 0.5456 0.2271 0.5466 0.044 Uiso 1 1 d R
N15 N 0.1333(2) -0.04631(8) -0.09859(8) 0.0218(7) Uani 1 1 d .
H15 H 0.0757 -0.0263 -0.0573 0.026 Uiso 1 1 d R
N16 N 0.2346(2) 0.09506(8) 0.02316(8) 0.0221(7) Uani 1 1 d R
C17 C 0.3437(2) 0.45905(8) 0.37258(8) 0.0143(7) Uani 1 1 d R
C18 C 0.2869(2) 0.38064(8) 0.31548(8) 0.0164(7) Uani 1 1 d R
C19 C 1.0360(2) 0.34001(8) 0.47952(8) 0.0181(8) Uani 1 1 d R
C20 C 0.4249(2) 0.32026(8) 0.30693(8) 0.0214(8) Uani 1 1 d R
H20 H 0.5534 0.3270 0.3383 0.026 Uiso 1 1 calc R
C21 C 0.0469(6) 0.2984(2) 0.2168(2) 0.0218(8) Uani 1 1 d .
H21 H -0.0841 0.2907 0.1868 0.026 Uiso 1 1 calc R
C22 C 0.1870(5) 0.2389(2) 0.2064(2) 0.0205(8) Uani 1 1 d .
C23 C 0.2982(6) -0.0048(2) -0.1281(2) 0.0221(8) Uani 1 1 d .
C24 C 0.0968(6) 0.3693(2) 0.2709(2) 0.0206(8) Uani 1 1 d .
H24 H 0.0005 0.4098 0.2773 0.025 Uiso 1 1 calc R
C25 C 0.3640(5) 0.4569(2) -0.2511(2) 0.0219(8) Uani 1 1 d .
C26 C 0.3895(6) 0.1137(2) -0.0230(2) 0.0235(8) Uani 1 1 d .
C27 C 0.4181(6) 0.0687(2) -0.0937(2) 0.0237(8) Uani 1 1 d .
C28 C 0.0458(6) -0.1123(2) -0.1516(2) 0.0221(8) Uani 1 1 d .
C29 C 0.1338(6) 0.1657(2) 0.1451(2) 0.0210(8) Uani 1 1 d .
C30 C 0.3756(6) 0.2503(2) 0.2528(2) 0.0255(9) Uani 1 1 d .
H30 H 0.4713 0.2094 0.2472 0.031 Uiso 1 1 calc R
C31 C 0.1650(6) -0.1137(2) -0.2160(2) 0.0266(9) Uani 1 1 d .
H31 H 0.1415 -0.1534 -0.2610 0.032 Uiso 1 1 calc R
C32 C 0.2643(6) 0.1572(2) 0.0847(2) 0.0235(8) Uani 1 1 d .
C33 C 0.5724(6) 0.1077(2) -0.1415(2) 0.0253(9) Uani 1 1 d .
C34 C 0.3191(6) -0.0482(2) -0.2023(2) 0.0279(9) Uani 1 1 d .
H34 H 0.4213 -0.0341 -0.2358 0.034 Uiso 1 1 calc R
C35 C 0.9803(6) 0.2187(2) -0.2907(2) 0.0296(9) Uani 1 1 d .
C36 C 0.8401(6) 0.1799(2) -0.2377(2) 0.0281(9) Uani 1 1 d .
C37 C 0.5211(6) 0.1878(2) 0.0109(2) 0.0308(9) Uani 1 1 d .
H37 H 0.6403 0.2127 -0.0096 0.037 Uiso 1 1 calc R
C40 C 0.4444(6) 0.2153(2) 0.0768(2) 0.0317(10) Uani 1 1 d .
H40 H 0.4980 0.2635 0.1116 0.038 Uiso 1 1 calc R
C41 C 0.9947(7) 0.2535(3) 0.4358(3) 0.0374(10) Uani 1 1 d .
H41A H 0.8442 0.2344 0.4333 0.056 Uiso 1 1 calc R
H41B H 1.0753 0.2159 0.4615 0.056 Uiso 1 1 calc R
H41C H 1.0379 0.2537 0.3841 0.056 Uiso 1 1 calc R
C42 C 0.4114(7) 0.5267(3) -0.1846(2) 0.0357(10) Uani 1 1 d .
H42A H 0.3229 0.5155 -0.1438 0.054 Uiso 1 1 calc R
H42B H 0.3820 0.5793 -0.2013 0.054 Uiso 1 1 calc R
H42C H 0.5601 0.5304 -0.1658 0.054 Uiso 1 1 calc R
C43 C 0.7637(7) 0.0778(3) -0.1554(3) 0.0405(11) Uani 1 1 d .
H43 H 0.8042 0.0323 -0.1322 0.049 Uiso 1 1 calc R
C44 C 0.8959(7) 0.1137(3) -0.2029(3) 0.0427(12) Uani 1 1 d .
H44 H 1.0264 0.0926 -0.2117 0.051 Uiso 1 1 calc R
C45 C 0.6516(7) 0.2113(3) -0.2221(3) 0.0383(11) Uani 1 1 d .
H45 H 0.6130 0.2582 -0.2436 0.046 Uiso 1 1 calc R
C46 C 0.5202(7) 0.1745(3) -0.1753(3) 0.0377(11) Uani 1 1 d .
H46 H 0.3901 0.1959 -0.1662 0.045 Uiso 1 1 calc R
N47 N 0.8912(9) 0.3817(3) -0.0259(3) 0.074(3) Uani 1 1 d D
C48 C 0.7187(9) 0.4332(4) -0.0234(4) 0.0676(17) Uani 1 1 d D
H48A H 0.7727 0.4905 -0.0021 0.101 Uiso 1 1 calc R
H48B H 0.6138 0.4120 0.0086 0.101 Uiso 1 1 calc R
H48C H 0.6531 0.4318 -0.0750 0.101 Uiso 1 1 calc R
C49 C 1.1688(9) 0.3248(4) -0.0986(4) 0.0703(18) Uani 1 1 d D
H49A H 1.2208 0.3198 -0.1493 0.105 Uiso 1 1 calc R
H49B H 1.1170 0.2696 -0.0879 0.105 Uiso 1 1 calc R
H49C H 1.2835 0.3496 -0.0604 0.105 Uiso 1 1 calc R
C50 C 0.9901(10) 0.3474(4) 0.0367(3) 0.078(2) Uani 1 1 d D
H50A H 1.0504 0.2968 0.0168 0.117 Uiso 1 1 calc R
H50B H 0.8846 0.3341 0.0717 0.117 Uiso 1 1 calc R
H50C H 1.1020 0.3883 0.0639 0.117 Uiso 1 1 calc R
C51 C 0.9922(9) 0.3793(4) -0.0958(3) 0.076(3) Uani 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
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 Na1 O14 153.01(11) . .
O6 Na1 O7 80.77(9) . .
O14 Na1 O7 96.32(10) . .
O6 Na1 O8 92.44(9) . 1_455
O14 Na1 O8 79.31(10) . 1_455
O7 Na1 O8 155.97(10) . 1_455
O6 Na1 O5 112.52(9) . 2_666
O14 Na1 O5 93.50(10) . 2_666
O7 Na1 O5 82.51(9) . 2_666
O8 Na1 O5 121.16(9) 1_455 2_666
O6 Na1 O6 79.96(9) . 2_666
O14 Na1 O6 123.75(10) . 2_666
O7 Na1 O6 117.85(9) . 2_666
O8 Na1 O6 83.11(9) 1_455 2_666
O5 Na1 O6 53.06(8) 2_666 2_666
O6 Na1 C17 95.93(8) . 2_666
O14 Na1 C17 110.95(8) . 2_666
O7 Na1 C17 100.28(8) . 2_666
O8 Na1 C17 103.35(8) 1_455 2_666
O5 Na1 C17 26.67(6) 2_666 2_666
O6 Na1 C17 26.42(6) 2_666 2_666
O6 Na1 Na4 136.30(8) . 1_455
O14 Na1 Na4 45.73(7) . 1_455
O7 Na1 Na4 141.02(8) . 1_455
O8 Na1 Na4 44.58(7) 1_455 1_455
O5 Na1 Na4 90.29(7) 2_666 1_455
O6 Na1 Na4 86.12(7) 2_666 1_455
C17 Na1 Na4 88.87(5) 2_666 1_455
O6 Na1 Na2 44.01(6) . .
O14 Na1 Na2 139.27(8) . .
O7 Na1 Na2 42.96(7) . .
O8 Na1 Na2 136.38(8) 1_455 .
O5 Na1 Na2 83.07(7) 2_666 .
O6 Na1 Na2 85.99(7) 2_666 .
C17 Na1 Na2 83.00(5) 2_666 .
Na4 Na1 Na2 171.76(5) 1_455 .
O6 Na1 Na2 84.41(7) . 2_666
O14 Na1 Na2 104.97(8) . 2_666
O7 Na1 Na2 156.66(8) . 2_666
O8 Na1 Na2 42.01(7) 1_455 2_666
O5 Na1 Na2 86.68(7) 2_666 2_666
O6 Na1 Na2 41.11(6) 2_666 2_666
C17 Na1 Na2 63.36(4) 2_666 2_666
Na4 Na1 Na2 59.23(4) 1_455 2_666
Na2 Na1 Na2 115.26(4) . 2_666
O6 Na1 Na1 41.70(6) . 2_666
O14 Na1 Na1 159.34(9) . 2_666
O7 Na1 Na1 102.40(8) . 2_666
O8 Na1 Na1 86.89(8) 1_455 2_666
O5 Na1 Na1 80.50(7) 2_666 2_666
O6 Na1 Na1 38.26(6) 2_666 2_666
C17 Na1 Na1 57.31(4) 2_666 2_666
Na4 Na1 Na1 114.14(6) 1_455 2_666
Na2 Na1 Na1 60.03(4) . 2_666
Na2 Na1 Na1 55.23(4) 2_666 2_666
O6 Na1 Na2 99.36(7) . 2_766
O14 Na1 Na2 97.16(8) . 2_766
O7 Na1 Na2 45.03(7) . 2_766
O8 Na1 Na2 158.52(8) 1_455 2_766
O5 Na1 Na2 37.49(6) 2_666 2_766
O6 Na1 Na2 81.38(6) 2_666 2_766
C17 Na1 Na2 57.82(4) 2_666 2_766
Na4 Na1 Na2 119.28(5) 1_455 2_766
Na2 Na1 Na2 57.01(4) . 2_766
Na2 Na1 Na2 121.16(5) 2_666 2_766
Na1 Na1 Na2 90.06(5) 2_666 2_766
O7 Na2 O9 138.65(11) . 2_665
O7 Na2 O6 82.17(9) . .
O9 Na2 O6 88.57(9) 2_665 .
O7 Na2 O5 93.74(9) . 1_655
O9 Na2 O5 81.09(9) 2_665 1_655
O6 Na2 O5 159.25(10) . 1_655
O7 Na2 O8 126.68(10) . 2_766
O9 Na2 O8 92.56(10) 2_665 2_766
O6 Na2 O8 86.55(9) . 2_766
O5 Na2 O8 111.71(10) 1_655 2_766
O7 Na2 O7 93.47(9) . 2_766
O9 Na2 O7 124.79(10) 2_665 2_766
O6 Na2 O7 122.30(9) . 2_766
O5 Na2 O7 78.13(8) 1_655 2_766
O8 Na2 O7 51.15(8) 2_766 2_766
O7 Na2 C19 113.01(8) . 2_766
O9 Na2 C19 108.26(8) 2_665 2_766
O6 Na2 C19 106.77(8) . 2_766
O5 Na2 C19 93.59(7) 1_655 2_766
O8 Na2 C19 25.66(6) 2_766 2_766
O7 Na2 C19 25.66(6) 2_766 2_766
O7 Na2 Na1 44.75(6) . .
O9 Na2 Na1 130.86(8) 2_665 .
O6 Na2 Na1 43.78(6) . .
O5 Na2 Na1 138.18(8) 1_655 .
O8 Na2 Na1 95.04(7) 2_766 .
O7 Na2 Na1 96.57(7) 2_766 .
C19 Na2 Na1 98.63(5) 2_766 .
O7 Na2 Na4 165.85(8) . 2_766
O9 Na2 Na4 49.34(7) 2_665 2_766
O6 Na2 Na4 86.85(7) . 2_766
O5 Na2 Na4 99.64(7) 1_655 2_766
O8 Na2 Na4 43.22(7) 2_766 2_766
O7 Na2 Na4 84.86(7) 2_766 2_766
C19 Na2 Na4 61.82(4) 2_766 2_766
Na1 Na2 Na4 121.40(5) . 2_766
O7 Na2 Na2 51.27(7) . 2_766
O9 Na2 Na2 162.00(9) 2_665 2_766
O6 Na2 Na2 109.02(8) . 2_766
O5 Na2 Na2 83.29(7) 1_655 2_766
O8 Na2 Na2 84.94(8) 2_766 2_766
O7 Na2 Na2 42.20(6) 2_766 2_766
C19 Na2 Na2 63.81(5) 2_766 2_766
Na1 Na2 Na2 67.14(4) . 2_766
Na4 Na2 Na2 125.63(6) 2_766 2_766
O7 Na2 Na3 130.74(8) . 2_765
O9 Na2 Na3 41.22(7) 2_665 2_765
O6 Na2 Na3 129.77(8) . 2_765
O5 Na2 Na3 42.11(6) 1_655 2_765
O8 Na2 Na3 95.50(7) 2_766 2_765
O7 Na2 Na3 95.76(7) 2_766 2_765
C19 Na2 Na3 94.05(5) 2_766 2_765
Na1 Na2 Na3 167.15(5) . 2_765
Na4 Na2 Na3 63.39(4) 2_766 2_765
Na2 Na2 Na3 121.18(6) 2_766 2_765
O7 Na2 Na1 108.84(7) . 2_666
O9 Na2 Na1 91.35(7) 2_665 2_666
O6 Na2 Na1 44.70(6) . 2_666
O5 Na2 Na1 152.51(8) 1_655 2_666
O8 Na2 Na1 41.85(6) 2_766 2_666
O7 Na2 Na1 84.87(6) 2_766 2_666
C19 Na2 Na1 63.60(4) 2_766 2_666
Na1 Na2 Na1 64.74(4) . 2_666
Na4 Na2 Na1 57.03(4) 2_766 2_666
Na2 Na2 Na1 98.48(5) 2_766 2_666
Na3 Na2 Na1 120.12(5) 2_765 2_666
O12 Na3 O10 92.59(12) . .
O12 Na3 O11 104.32(13) . .
O10 Na3 O11 106.22(11) . .
O12 Na3 O9 93.77(11) . 1_655
O10 Na3 O9 164.03(11) . 1_655
O11 Na3 O9 86.35(10) . 1_655
O12 Na3 O5 146.36(13) . 2_665
O10 Na3 O5 85.49(10) . 2_665
O11 Na3 O5 108.45(10) . 2_665
O9 Na3 O5 81.11(9) 1_655 2_665
O12 Na3 Na2 132.71(10) . 2_765
O10 Na3 Na2 127.14(9) . 2_765
O11 Na3 Na2 89.37(8) . 2_765
O9 Na3 Na2 41.33(7) 1_655 2_765
O5 Na3 Na2 42.03(6) 2_665 2_765
O12 Na3 Na4 106.09(10) . 1_554
O10 Na3 Na4 145.17(9) . 1_554
O11 Na3 Na4 41.26(7) . 1_554
O9 Na3 Na4 45.31(7) 1_655 1_554
O5 Na3 Na4 93.83(7) 2_665 1_554
Na2 Na3 Na4 57.20(4) 2_765 1_554
O12 Na3 Na1 165.30(10) . 1_554
O10 Na3 Na1 72.72(8) . 1_554
O11 Na3 Na1 80.90(8) . 1_554
O9 Na3 Na1 100.33(8) 1_655 1_554
O5 Na3 Na1 34.90(6) 2_665 1_554
Na2 Na3 Na1 60.14(3) 2_765 1_554
Na4 Na3 Na1 86.98(4) 1_554 1_554
O12 Na3 Na4 117.24(10) . 1_454
O10 Na3 Na4 32.50(8) . 1_454
O11 Na3 Na4 79.44(8) . 1_454
O9 Na3 Na4 148.17(8) 1_655 1_454
O5 Na3 Na4 76.71(7) 2_665 1_454
Na2 Na3 Na4 109.65(5) 2_765 1_454
Na4 Na3 Na4 113.61(5) 1_554 1_454
Na1 Na3 Na4 49.53(3) 1_554 1_454
O8 Na4 O14 79.98(10) . 1_655
O8 Na4 O10 117.60(11) . 1_656
O14 Na4 O10 90.67(10) 1_655 1_656
O8 Na4 O13 134.97(13) . 1_556
O14 Na4 O13 105.89(11) 1_655 1_556
O10 Na4 O13 107.06(12) 1_656 1_556
O8 Na4 O11 101.83(10) . 1_556
O14 Na4 O11 152.88(12) 1_655 1_556
O10 Na4 O11 111.46(11) 1_656 1_556
O13 Na4 O11 53.79(10) 1_556 1_556
O8 Na4 O9 87.54(9) . 1_656
O14 Na4 O9 128.70(10) 1_655 1_656
O10 Na4 O9 52.33(9) 1_656 1_656
O13 Na4 O9 117.40(11) 1_556 1_656
O11 Na4 O9 78.34(10) 1_556 1_656
O8 Na4 C35 123.45(12) . 1_556
O14 Na4 C35 131.88(12) 1_655 1_556
O10 Na4 C35 108.34(12) 1_656 1_556
O13 Na4 C35 26.83(10) 1_556 1_556
O11 Na4 C35 27.35(10) 1_556 1_556
O9 Na4 C35 96.26(11) 1_656 1_556
O8 Na4 C25 105.05(11) . 1_656
O14 Na4 C25 111.81(11) 1_655 1_656
O10 Na4 C25 26.04(9) 1_656 1_656
O13 Na4 C25 113.09(12) 1_556 1_656
O11 Na4 C25 94.02(11) 1_556 1_656
O9 Na4 C25 26.39(9) 1_656 1_656
C35 Na4 C25 102.00(12) 1_556 1_656
O8 Na4 Na1 45.83(7) . 1_655
O14 Na4 Na1 45.30(7) 1_655 1_655
O10 Na4 Na1 85.57(8) 1_656 1_655
O13 Na4 Na1 149.72(9) 1_556 1_655
O11 Na4 Na1 147.12(9) 1_556 1_655
O9 Na4 Na1 92.25(7) 1_656 1_655
C35 Na4 Na1 166.09(11) 1_556 1_655
C25 Na4 Na1 90.49(8) 1_656 1_655
O8 Na4 Na2 44.58(7) . 2_766
O14 Na4 Na2 109.03(8) 1_655 2_766
O10 Na4 Na2 83.75(8) 1_656 2_766
O13 Na4 Na2 143.26(9) 1_556 2_766
O11 Na4 Na2 89.48(8) 1_556 2_766
O9 Na4 Na2 42.97(6) 1_656 2_766
C35 Na4 Na2 116.52(9) 1_556 2_766
C25 Na4 Na2 63.27(8) 1_656 2_766
Na1 Na4 Na2 63.73(4) 1_655 2_766
O8 Na4 Na3 93.12(8) . 1_556
O14 Na4 Na3 167.29(9) 1_655 1_556
O10 Na4 Na3 83.04(7) 1_656 1_556
O13 Na4 Na3 86.56(8) 1_556 1_556
O11 Na4 Na3 38.93(7) 1_556 1_556
O9 Na4 Na3 39.60(6) 1_656 1_556
C35 Na4 Na3 60.80(9) 1_556 1_556
C25 Na4 Na3 59.45(8) 1_656 1_556
Na1 Na4 Na3 122.83(5) 1_655 1_556
Na2 Na4 Na3 59.42(4) 2_766 1_556
O8 Na4 Na3 108.44(8) . 1_656
O14 Na4 Na3 59.59(8) 1_655 1_656
O10 Na4 Na3 31.09(7) 1_656 1_656
O13 Na4 Na3 112.80(10) 1_556 1_656
O11 Na4 Na3 140.63(9) 1_556 1_656
O9 Na4 Na3 78.43(7) 1_656 1_656
C35 Na4 Na3 127.66(10) 1_556 1_656
C25 Na4 Na3 54.47(8) 1_656 1_656
Na1 Na4 Na3 64.88(4) 1_655 1_656
Na2 Na4 Na3 94.68(5) 2_766 1_656
Na3 Na4 Na3 113.61(5) 1_556 1_656
C17 O5 Na2 128.05(16) . 1_455
C17 O5 Na3 123.46(16) . 2_665
Na2 O5 Na3 95.86(9) 1_455 2_665
C17 O5 Na1 92.85(14) . 2_666
Na2 O5 Na1 103.37(9) 1_455 2_666
Na3 O5 Na1 111.55(10) 2_665 2_666
C17 O6 Na1 125.70(16) . .
C17 O6 Na2 140.53(17) . .
Na1 O6 Na2 92.22(9) . .
C17 O6 Na1 89.81(14) . 2_666
Na1 O6 Na1 100.04(9) . 2_666
Na2 O6 Na1 94.19(9) . 2_666
C19 O7 Na2 140.40(17) . .
C19 O7 Na1 127.16(17) . .
Na2 O7 Na1 92.29(9) . .
C19 O7 Na2 85.97(14) . 2_766
Na2 O7 Na2 86.54(9) . 2_766
Na1 O7 Na2 95.96(9) . 2_766
C19 O8 Na4 127.51(17) . .
C19 O8 Na1 139.03(17) . 1_655
Na4 O8 Na1 89.59(9) . 1_655
C19 O8 Na2 98.69(15) . 2_766
Na4 O8 Na2 92.20(10) . 2_766
Na1 O8 Na2 96.14(10) 1_655 2_766
C25 O9 Na3 130.1(2) . 1_455
C25 O9 Na2 132.5(2) . 2_665
Na3 O9 Na2 97.45(10) 1_455 2_665
C25 O9 Na4 86.9(2) . 1_454
Na3 O9 Na4 95.09(10) 1_455 1_454
Na2 O9 Na4 87.70(9) 2_665 1_454
C25 O10 Na3 133.6(2) . .
C25 O10 Na4 96.3(2) . 1_454
Na3 O10 Na4 116.42(12) . 1_454
C35 O11 Na3 133.8(3) . .
C35 O11 Na4 90.1(2) . 1_554
Na3 O11 Na4 99.80(11) . 1_554
C51 O12 Na3 139.8(4) . .
C35 O13 Na4 90.6(2) . 1_554
Na1 O14 Na4 88.97(10) . 1_455
C28 N15 C23 109.0(2) . .
C26 N16 C32 105.5(2) . .
O6 C17 O5 124.15(18) . .
O6 C17 C18 118.09(12) . .
O5 C17 C18 117.75(12) . .
O6 C17 Na1 63.77(12) . 2_666
O5 C17 Na1 60.48(12) . 2_666
C18 C17 Na1 177.3 . 2_666
C20 C18 C24 119.62(16) . .
C20 C18 C17 120.4 . .
C24 C18 C17 119.95(16) . .
O7 C19 O8 123.3(2) . .
O7 C19 C41 118.4(2) . .
O8 C19 C41 118.3(2) . .
O7 C19 Na2 68.37(13) . 2_766
O8 C19 Na2 55.64(13) . 2_766
C41 C19 Na2 169.9(2) . 2_766
C30 C20 C18 120.15(16) . .
C24 C21 C22 120.6(3) . .
C30 C22 C21 118.6(3) . .
C30 C22 C29 122.1(3) . .
C21 C22 C29 119.3(3) . .
N15 C23 C27 126.4(3) . .
N15 C23 C34 107.7(3) . .
C27 C23 C34 125.9(3) . .
C18 C24 C21 120.1(3) . .
O10 C25 O9 123.9(4) . .
O10 C25 C42 118.8(3) . .
O9 C25 C42 117.2(3) . .
O10 C25 Na4 57.6(2) . 1_454
O9 C25 Na4 66.7(2) . 1_454
C42 C25 Na4 171.7(3) . 1_454
N16 C26 C27 126.0(3) . .
N16 C26 C37 110.3(3) . .
C27 C26 C37 123.6(3) . .
C23 C27 C26 125.8(3) . .
C23 C27 C33 116.3(3) . .
C26 C27 C33 117.4(3) . .
N15 C28 C29 126.3(3) . 2
N15 C28 C31 107.5(3) . .
C29 C28 C31 126.1(3) 2 .
C28 C29 C32 125.2(3) 2 .
C28 C29 C22 116.8(3) 2 .
C32 C29 C22 117.9(3) . .
C20 C30 C22 120.9(3) . .
C34 C31 C28 108.4(3) . .
N16 C32 C29 125.3(3) . .
N16 C32 C40 110.0(3) . .
C29 C32 C40 124.6(3) . .
C46 C33 C43 118.1(4) . .
C46 C33 C27 119.0(3) . .
C43 C33 C27 122.9(3) . .
C31 C34 C23 107.3(3) . .
O13 C35 O11 123.6(4) . .
O13 C35 C36 118.2(3) . .
O11 C35 C36 118.2(3) . .
O13 C35 Na4 62.5(2) . 1_554
O11 C35 Na4 62.5(2) . 1_554
C36 C35 Na4 167.6(3) . 1_554
C44 C36 C45 118.5(4) . .
C44 C36 C35 121.5(3) . .
C45 C36 C35 120.0(3) . .
C40 C37 C26 107.3(3) . .
C37 C40 C32 106.8(3) . .
C44 C43 C33 120.6(4) . .
C36 C44 C43 120.8(4) . .
C46 C45 C36 120.1(4) . .
C33 C46 C45 121.8(4) . .
C51 N47 C50 118.8(5) . .
C51 N47 C48 112.8(4) . .
C50 N47 C48 127.3(6) . .
N47 C51 O12 116.5(5) . .
N47 C51 C49 112.6(5) . .
O12 C51 C49 130.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O6 2.348(3) .
Na1 O14 2.379(3) .
Na1 O7 2.390(3) .
Na1 O8 2.400(3) 1_455
Na1 O5 2.450(3) 2_666
Na1 O6 2.523(3) 2_666
Na1 C17 2.8123(18) 2_666
Na1 Na4 3.3466(19) 1_455
Na1 Na2 3.3917(18) .
Na1 Na2 3.5769(17) 2_666
Na1 Na1 3.734(3) 2_666
Na1 Na2 3.7767(18) 2_766
Na2 O7 2.313(3) .
Na2 O9 2.338(3) 2_665
Na2 O6 2.358(3) .
Na2 O5 2.363(3) 1_655
Na2 O8 2.407(3) 2_766
Na2 O7 2.686(3) 2_766
Na2 C19 2.8828(19) 2_766
Na2 Na4 3.427(2) 2_766
Na2 Na2 3.438(3) 2_766
Na2 Na3 3.5104(18) 2_765
Na2 Na1 3.5769(17) 2_666
Na3 O12 2.297(3) .
Na3 O10 2.309(3) .
Na3 O11 2.325(3) .
Na3 O9 2.333(3) 1_655
Na3 O5 2.366(3) 2_665
Na3 Na2 3.5104(18) 2_765
Na3 Na4 3.646(2) 1_554
Na3 Na1 3.9830(19) 1_554
Na3 Na4 4.006(2) 1_454
Na4 O8 2.349(3) .
Na4 O14 2.397(3) 1_655
Na4 O10 2.403(3) 1_656
Na4 O13 2.440(3) 1_556
Na4 O11 2.440(3) 1_556
Na4 O9 2.602(3) 1_656
Na4 C35 2.750(4) 1_556
Na4 C25 2.828(4) 1_656
Na4 Na1 3.3466(19) 1_655
Na4 Na2 3.427(2) 2_766
Na4 Na3 3.646(2) 1_556
Na4 Na3 4.006(2) 1_656
O5 C17 1.264(3) .
O5 Na2 2.363(3) 1_455
O5 Na3 2.366(3) 2_665
O5 Na1 2.450(3) 2_666
O6 C17 1.251(3) .
O6 Na1 2.523(3) 2_666
O7 C19 1.252(3) .
O7 Na2 2.687(3) 2_766
O8 C19 1.263(3) .
O8 Na1 2.400(3) 1_655
O8 Na2 2.408(3) 2_766
O9 C25 1.259(4) .
O9 Na3 2.333(3) 1_455
O9 Na2 2.338(3) 2_665
O9 Na4 2.602(3) 1_454
O10 C25 1.249(4) .
O10 Na4 2.403(3) 1_454
O11 C35 1.264(5) .
O11 Na4 2.440(3) 1_554
O12 C51 1.225(6) .
O13 C35 1.241(5) .
O13 Na4 2.440(3) 1_554
O14 Na4 2.397(3) 1_455
N15 C28 1.375(4) .
N15 C23 1.375(4) .
N16 C26 1.372(4) .
N16 C32 1.375(4) .
C17 C18 1.5162 .
C17 Na1 2.8123(18) 2_666
C18 C20 1.3883 .
C18 C24 1.388(4) .
C19 C41 1.505(4) .
C19 Na2 2.8828(19) 2_766
C20 C30 1.383(4) .
C21 C24 1.394(5) .
C21 C22 1.390(5) .
C22 C30 1.397(5) .
C22 C29 1.496(5) .
C23 C27 1.398(5) .
C23 C34 1.431(5) .
C25 C42 1.515(6) .
C25 Na4 2.828(4) 1_454
C26 C27 1.399(5) .
C26 C37 1.437(5) .
C27 C33 1.503(5) .
C28 C29 1.397(5) 2
C28 C31 1.421(5) .
C29 C28 1.397(5) 2
C29 C32 1.409(5) .
C31 C34 1.365(5) .
C32 C40 1.448(5) .
C33 C46 1.377(6) .
C33 C43 1.389(5) .
C35 C36 1.509(6) .
C35 Na4 2.750(4) 1_554
C36 C44 1.386(6) .
C36 C45 1.388(5) .
C37 C40 1.341(6) .
C43 C44 1.386(6) .
C45 C46 1.380(6) .
N47 C51 1.442(2) .
N47 C50 1.451(2) .
N47 C48 1.453(2) .
C49 C51 1.507(3) .
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 -0.021 0.000 0.500 289 52 ' '
