#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:40:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180272 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/58/7115866.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_7115866
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 O24 Pr2 Zn2, O'
_chemical_formula_sum            'C97 H48 N9 Na3 O25 Pr2 Zn2'
_chemical_formula_weight         2221.01
_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                 109.9520(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.9263(6)
_cell_length_b                   35.2939(7)
_cell_length_c                   11.3229(2)
_cell_measurement_reflns_used    7692
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      0.88
_cell_volume                     12368.5(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'ApexDuo, Bruler-AXS'
_diffrn_measurement_method       '1.0 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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            42799
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         0.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.8869
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
 disordered DMF/DMA/water crystallization solvent.
;
_refine_diff_density_max         1.965
_refine_diff_density_min         -2.257
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         11129
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0992P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                7692
_reflns_number_total             11129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05601a1.cif
_cod_data_source_block           gt44sq(1)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7115866
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 0.235161(13) 0.5000 0.24549(5) 0.03339(17) Uani 1 2 d SU
Pr2 Pr 0.290934(13) 0.5000 0.71506(5) 0.03760(18) Uani 1 2 d SU
Zn3 Zn 0.534942(18) 0.760655(16) 0.79747(5) 0.03126(17) Uani 1 1 d U
Na4 Na 0.67577(9) 1.0000 0.4817(3) 0.0366(7) Uani 1 2 d SU
Na5 Na 0.24761(6) 0.57666(5) 0.48043(18) 0.0347(4) Uani 1 1 d U
O6 O 0.71879(11) 0.95636(9) 0.6234(3) 0.0317(8) Uani 1 1 d U
O7 O 0.31360(10) 0.95798(9) 0.6627(3) 0.0315(8) Uani 1 1 d U
O8 O 0.26944(15) 0.5000 0.4816(5) 0.0332(12) Uani 1 2 d SU
O9 O 0.73023(11) 0.54292(9) 0.8674(3) 0.0352(8) Uani 1 1 d U
O10 O 0.73683(11) 0.56950(9) 0.6992(3) 0.0349(8) Uani 1 1 d U
O11 O 0.75508(12) 0.95733(10) 0.8275(3) 0.0406(9) Uani 1 1 d U
O12 O 0.35065(11) 0.54347(10) 0.8306(3) 0.0391(8) Uani 1 1 d U
O13 O 0.30561(11) 0.56974(10) 0.6601(3) 0.0421(9) Uani 1 1 d U
O14 O 0.32765(12) 0.95646(10) 0.8682(3) 0.0442(9) Uani 1 1 d U
O15 O 0.31505(16) 0.5000 0.3760(6) 0.0495(14) Uani 1 2 d SU
O16 O 0.24145(15) 0.63927(11) 0.4861(4) 0.0659(13) Uani 1 1 d U
O17 O 0.33953(16) 0.5000 0.5860(6) 0.0504(13) Uani 1 2 d SU
O18 O 0.5124(2) 0.75510(14) 0.6038(4) 0.0915(17) Uani 1 1 d U
O19 O 0.6060(2) 1.0000 0.4792(9) 0.124(3) Uani 1 2 d SU
N20 N 0.60078(13) 0.76151(11) 0.8305(3) 0.0289(9) Uani 1 1 d U
N21 N 0.47647(12) 0.76114(11) 0.8252(3) 0.0281(9) Uani 1 1 d U
N22 N 0.53830(12) 0.70305(11) 0.8305(4) 0.0296(9) Uani 1 1 d U
N23 N 0.53605(13) 0.81912(11) 0.8071(4) 0.0302(9) Uani 1 1 d U
N24 N 0.3096(2) 0.5000 0.4753(8) 0.0532(15) Uani 1 2 d SU
C25 C 0.50186(16) 0.84185(13) 0.7982(4) 0.0283(10) Uani 1 1 d U
C26 C 0.45291(14) 0.79260(14) 0.8327(4) 0.0270(10) Uani 1 1 d U
C27 C 0.46346(15) 0.83000(14) 0.8127(4) 0.0275(10) Uani 1 1 d U
C28 C 0.45259(16) 0.73031(14) 0.8331(4) 0.0308(11) Uani 1 1 d U
C29 C 0.43003(15) 0.85962(13) 0.8032(4) 0.0267(10) Uani 1 1 d U
C30 C 0.72466(17) 0.94461(13) 0.7335(4) 0.0293(11) Uani 1 1 d U
C31 C 0.69598(16) 0.91478(14) 0.7550(4) 0.0298(11) Uani 1 1 d U
C32 C 0.36989(15) 0.60381(13) 0.7737(4) 0.0288(10) Uani 1 1 d U
C33 C 0.56867(16) 0.84171(13) 0.7958(4) 0.0287(10) Uani 1 1 d U
C34 C 0.50350(16) 0.68086(14) 0.8143(4) 0.0322(11) Uani 1 1 d U
C35 C 0.33419(16) 0.94508(13) 0.7710(5) 0.0295(11) Uani 1 1 d U
C36 C 0.57123(16) 0.68052(13) 0.8255(4) 0.0320(11) Uani 1 1 d U
C37 C 0.41400(16) 0.74302(15) 0.8563(5) 0.0365(12) Uani 1 1 d U
H37 H 0.3925 0.7274 0.8697 0.044 Uiso 1 1 calc R
C38 C 0.42996(15) 0.66281(14) 0.8058(4) 0.0303(11) Uani 1 1 d U
C39 C 0.62574(16) 0.79221(14) 0.8327(4) 0.0308(11) Uani 1 1 d U
C40 C 0.46286(16) 0.69288(14) 0.8172(4) 0.0305(11) Uani 1 1 d U
C41 C 0.61285(16) 0.69237(14) 0.8366(4) 0.0311(11) Uani 1 1 d U
C42 C 0.36790(15) 0.91557(13) 0.7843(4) 0.0268(10) Uani 1 1 d U
C43 C 0.62668(16) 0.73029(14) 0.8443(4) 0.0324(11) Uani 1 1 d U
C44 C 0.61019(16) 0.82975(14) 0.8082(4) 0.0315(11) Uani 1 1 d U
C45 C 0.72308(15) 0.57024(14) 0.7919(5) 0.0305(11) Uani 1 1 d U
C46 C 0.41453(16) 0.78037(15) 0.8553(5) 0.0397(13) Uani 1 1 d U
H46 H 0.3932 0.7965 0.8673 0.048 Uiso 1 1 calc R
C47 C 0.69759(16) 0.60348(13) 0.8069(4) 0.0311(11) Uani 1 1 d U
C48 C 0.33984(16) 0.57090(15) 0.7534(5) 0.0352(11) Uani 1 1 d U
C49 C 0.64058(16) 0.85919(14) 0.7924(4) 0.0303(11) Uani 1 1 d U
C50 C 0.36036(17) 0.63430(14) 0.6899(5) 0.0392(12) Uani 1 1 d U
H50 H 0.3338 0.6350 0.6215 0.047 Uiso 1 1 calc R
C51 C 0.43709(17) 0.63341(16) 0.8891(5) 0.0402(13) Uani 1 1 d U
H51 H 0.4630 0.6331 0.9597 0.048 Uiso 1 1 calc R
C52 C 0.64425(16) 0.66233(14) 0.8304(5) 0.0328(11) Uani 1 1 d U
C53 C 0.68564(18) 0.63221(14) 0.7177(5) 0.0379(13) Uani 1 1 d U
H53 H 0.6956 0.6318 0.6482 0.046 Uiso 1 1 calc R
C54 C 0.55614(17) 0.64166(15) 0.8049(5) 0.0403(13) Uani 1 1 d U
H54 H 0.5727 0.6201 0.7998 0.048 Uiso 1 1 calc R
C55 C 0.40761(16) 0.60390(16) 0.8738(5) 0.0388(13) Uani 1 1 d U
H55 H 0.4138 0.5838 0.9331 0.047 Uiso 1 1 calc R
C56 C 0.55313(17) 0.88023(15) 0.7753(5) 0.0367(12) Uani 1 1 d U
H56 H 0.5687 0.9017 0.7630 0.044 Uiso 1 1 calc R
C57 C 0.51263(17) 0.88006(14) 0.7769(5) 0.0356(12) Uani 1 1 d U
H57 H 0.4942 0.9015 0.7658 0.043 Uiso 1 1 calc R
C58 C 0.65767(16) 0.63409(15) 0.9213(5) 0.0357(12) Uani 1 1 d U
H58 H 0.6482 0.6349 0.9917 0.043 Uiso 1 1 calc R
C59 C 0.51434(17) 0.64203(14) 0.7945(5) 0.0390(12) Uani 1 1 d U
H59 H 0.4954 0.6209 0.7775 0.047 Uiso 1 1 calc R
C60 C 0.66909(17) 0.78096(15) 0.8535(5) 0.0435(13) Uani 1 1 d U
H60 H 0.6929 0.7972 0.8606 0.052 Uiso 1 1 calc R
C61 C 0.38992(17) 0.66337(15) 0.7074(5) 0.0429(13) Uani 1 1 d U
H61 H 0.3830 0.6843 0.6514 0.051 Uiso 1 1 calc R
C62 C 0.66993(18) 0.74259(15) 0.8613(5) 0.0438(13) Uani 1 1 d U
H62 H 0.6945 0.7268 0.8754 0.053 Uiso 1 1 calc R
C63 C 0.65925(18) 0.66134(15) 0.7300(5) 0.0398(13) Uani 1 1 d U
H63 H 0.6513 0.6809 0.6689 0.048 Uiso 1 1 calc R
C64 C 0.68404(16) 0.60533(15) 0.9120(5) 0.0351(12) Uani 1 1 d U
H64 H 0.6932 0.5866 0.9760 0.042 Uiso 1 1 calc R
C65 C 0.5000 0.7620(3) 0.5000 0.057(2) Uani 1 2 d SU
C66 C 0.69963(19) 0.90304(17) 0.8732(5) 0.0477(15) Uani 1 1 d U
H66 H 0.7212 0.9138 0.9440 0.057 Uiso 1 1 calc R
C67 C 0.6720(2) 0.87554(18) 0.8908(5) 0.0507(16) Uani 1 1 d U
H67 H 0.6751 0.8679 0.9739 0.061 Uiso 1 1 calc R
C68 C 0.3916(2) 0.9010(2) 0.8955(5) 0.083(3) Uani 1 1 d U
H68 H 0.3875 0.9099 0.9698 0.099 Uiso 1 1 calc R
C69 C 0.4220(3) 0.8730(2) 0.9035(5) 0.082(3) Uani 1 1 d U
H69 H 0.4378 0.8628 0.9838 0.098 Uiso 1 1 calc R
C70 C 0.6379(3) 0.8706(3) 0.6753(6) 0.103(4) Uani 1 1 d U
H70 H 0.6172 0.8591 0.6044 0.124 Uiso 1 1 calc R
C71 C 0.6648(3) 0.8985(3) 0.6564(5) 0.096(3) Uani 1 1 d U
H71 H 0.6612 0.9064 0.5733 0.115 Uiso 1 1 calc R
C72 C 0.4064(3) 0.8744(3) 0.6929(5) 0.108(5) Uani 1 1 d U
H72 H 0.4110 0.8659 0.6190 0.130 Uiso 1 1 calc R
C73 C 0.3754(3) 0.9017(3) 0.6825(5) 0.106(4) Uani 1 1 d U
H73 H 0.3589 0.9110 0.6016 0.129 Uiso 1 1 calc R
O74 O 0.26442(15) 0.5000 -0.0154(4) 0.0368(12) Uiso 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'
Zn Zn 0.2839 1.4301 '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
O9 Pr1 O9 74.79(15) 5_666 2_656
O9 Pr1 O8 115.20(11) 5_666 .
O9 Pr1 O8 115.20(11) 2_656 .
O9 Pr1 O15 74.61(13) 5_666 .
O9 Pr1 O15 74.61(13) 2_656 .
O8 Pr1 O15 51.92(17) . .
O9 Pr1 O14 78.96(12) 5_666 4_546
O9 Pr1 O14 122.81(11) 2_656 4_546
O8 Pr1 O14 121.91(11) . 4_546
O15 Pr1 O14 142.73(9) . 4_546
O9 Pr1 O14 122.81(11) 5_666 7_566
O9 Pr1 O14 78.96(12) 2_656 7_566
O8 Pr1 O14 121.91(11) . 7_566
O15 Pr1 O14 142.73(9) . 7_566
O14 Pr1 O14 74.28(17) 4_546 7_566
O9 Pr1 O10 120.39(11) 5_666 2_656
O9 Pr1 O10 50.86(10) 2_656 2_656
O8 Pr1 O10 75.71(8) . 2_656
O15 Pr1 O10 69.56(7) . 2_656
O14 Pr1 O10 147.67(12) 4_546 2_656
O14 Pr1 O10 73.42(11) 7_566 2_656
O9 Pr1 O10 50.86(10) 5_666 5_666
O9 Pr1 O10 120.39(11) 2_656 5_666
O8 Pr1 O10 75.71(8) . 5_666
O15 Pr1 O10 69.56(7) . 5_666
O14 Pr1 O10 73.42(11) 4_546 5_666
O14 Pr1 O10 147.67(12) 7_566 5_666
O10 Pr1 O10 138.84(15) 2_656 5_666
O9 Pr1 O7 107.80(11) 5_666 4_546
O9 Pr1 O7 170.61(11) 2_656 4_546
O8 Pr1 O7 72.28(11) . 4_546
O15 Pr1 O7 114.73(13) . 4_546
O14 Pr1 O7 50.42(10) 4_546 4_546
O14 Pr1 O7 92.28(11) 7_566 4_546
O10 Pr1 O7 129.97(10) 2_656 4_546
O10 Pr1 O7 65.96(10) 5_666 4_546
O9 Pr1 O7 170.61(11) 5_666 7_566
O9 Pr1 O7 107.80(11) 2_656 7_566
O8 Pr1 O7 72.28(11) . 7_566
O15 Pr1 O7 114.73(13) . 7_566
O14 Pr1 O7 92.28(11) 4_546 7_566
O14 Pr1 O7 50.42(10) 7_566 7_566
O10 Pr1 O7 65.96(10) 2_656 7_566
O10 Pr1 O7 129.97(10) 5_666 7_566
O7 Pr1 O7 68.20(14) 4_546 7_566
O9 Pr1 N24 93.78(15) 5_666 .
O9 Pr1 N24 93.78(15) 2_656 .
O8 Pr1 N24 27.65(18) . .
O15 Pr1 N24 24.27(17) . .
O14 Pr1 N24 138.17(10) 4_546 .
O14 Pr1 N24 138.17(10) 7_566 .
O10 Pr1 N24 70.44(8) 2_656 .
O10 Pr1 N24 70.44(8) 5_666 .
O7 Pr1 N24 95.03(15) 4_546 .
O7 Pr1 N24 95.03(15) 7_566 .
O9 Pr1 C45 96.93(13) 5_666 2_656
O9 Pr1 C45 25.12(12) 2_656 2_656
O8 Pr1 C45 95.20(11) . 2_656
O15 Pr1 C45 68.95(11) . 2_656
O14 Pr1 C45 140.97(12) 4_546 2_656
O14 Pr1 C45 75.93(13) 7_566 2_656
O10 Pr1 C45 25.79(12) 2_656 2_656
O10 Pr1 C45 132.94(12) 5_666 2_656
O7 Pr1 C45 155.15(12) 4_546 2_656
O7 Pr1 C45 87.72(12) 7_566 2_656
N24 Pr1 C45 80.53(13) . 2_656
O12 Pr2 O12 76.24(16) . 6_565
O12 Pr2 O8 116.47(11) . .
O12 Pr2 O8 116.47(11) 6_565 .
O12 Pr2 O17 76.09(13) . .
O12 Pr2 O17 76.09(13) 6_565 .
O8 Pr2 O17 52.32(17) . .
O12 Pr2 O11 77.71(12) . 8_465
O12 Pr2 O11 121.83(11) 6_565 8_465
O8 Pr2 O11 121.68(11) . 8_465
O17 Pr2 O11 143.03(8) . 8_465
O12 Pr2 O11 121.83(11) . 3_445
O12 Pr2 O11 77.71(12) 6_565 3_445
O8 Pr2 O11 121.68(11) . 3_445
O17 Pr2 O11 143.03(8) . 3_445
O11 Pr2 O11 73.68(16) 8_465 3_445
O12 Pr2 O13 50.88(11) . .
O12 Pr2 O13 121.83(11) 6_565 .
O8 Pr2 O13 75.95(9) . .
O17 Pr2 O13 69.89(8) . .
O11 Pr2 O13 73.39(11) 8_465 .
O11 Pr2 O13 147.04(12) 3_445 .
O12 Pr2 O13 121.83(11) . 6_565
O12 Pr2 O13 50.88(11) 6_565 6_565
O8 Pr2 O13 75.95(9) . 6_565
O17 Pr2 O13 69.89(8) . 6_565
O11 Pr2 O13 147.04(12) 8_465 6_565
O11 Pr2 O13 73.39(11) 3_445 6_565
O13 Pr2 O13 139.49(17) . 6_565
O12 Pr2 O6 168.73(11) . 3_445
O12 Pr2 O6 106.39(11) 6_565 3_445
O8 Pr2 O6 72.59(11) . 3_445
O17 Pr2 O6 115.16(12) . 3_445
O11 Pr2 O6 91.86(11) 8_465 3_445
O11 Pr2 O6 49.76(10) 3_445 3_445
O13 Pr2 O6 130.37(10) . 3_445
O13 Pr2 O6 65.55(10) 6_565 3_445
O12 Pr2 O6 106.39(11) . 8_465
O12 Pr2 O6 168.73(11) 6_565 8_465
O8 Pr2 O6 72.59(11) . 8_465
O17 Pr2 O6 115.16(12) . 8_465
O11 Pr2 O6 49.76(10) 8_465 8_465
O11 Pr2 O6 91.86(11) 3_445 8_465
O13 Pr2 O6 65.55(10) . 8_465
O13 Pr2 O6 130.37(10) 6_565 8_465
O6 Pr2 O6 68.91(14) 3_445 8_465
O12 Pr2 C48 98.82(13) . 6_565
O12 Pr2 C48 25.53(12) 6_565 6_565
O8 Pr2 C48 95.75(12) . 6_565
O17 Pr2 C48 70.03(11) . 6_565
O11 Pr2 C48 140.11(13) 8_465 6_565
O11 Pr2 C48 75.05(13) 3_445 6_565
O13 Pr2 C48 134.49(13) . 6_565
O13 Pr2 C48 25.39(12) 6_565 6_565
O6 Pr2 C48 86.40(12) 3_445 6_565
O6 Pr2 C48 154.78(13) 8_465 6_565
O12 Pr2 C48 25.53(12) . .
O12 Pr2 C48 98.82(14) 6_565 .
O8 Pr2 C48 95.75(12) . .
O17 Pr2 C48 70.03(11) . .
O11 Pr2 C48 75.05(13) 8_465 .
O11 Pr2 C48 140.11(13) 3_445 .
O13 Pr2 C48 25.39(12) . .
O13 Pr2 C48 134.49(13) 6_565 .
O6 Pr2 C48 154.78(12) 3_445 .
O6 Pr2 C48 86.40(12) 8_465 .
C48 Pr2 C48 117.5(2) 6_565 .
N21 Zn3 N22 88.60(16) . .
N21 Zn3 N23 89.09(15) . .
N22 Zn3 N23 167.33(15) . .
N21 Zn3 N20 161.92(15) . .
N22 Zn3 N20 89.63(15) . .
N23 Zn3 N20 88.70(15) . .
N21 Zn3 O18 98.4(2) . .
N22 Zn3 O18 94.37(17) . .
N23 Zn3 O18 98.29(18) . .
N20 Zn3 O18 99.7(2) . .
O19 Na4 O7 112.6(2) . 2_656
O19 Na4 O7 112.6(2) . 5_676
O7 Na4 O7 79.44(18) 2_656 5_676
O19 Na4 O6 112.4(2) . 6_575
O7 Na4 O6 134.99(17) 2_656 6_575
O7 Na4 O6 81.96(12) 5_676 6_575
O19 Na4 O6 112.4(2) . .
O7 Na4 O6 81.96(12) 2_656 .
O7 Na4 O6 134.99(17) 5_676 .
O6 Na4 O6 83.00(18) 6_575 .
O19 Na4 Na5 131.22(5) . 3
O7 Na4 Na5 102.73(12) 2_656 3
O7 Na4 Na5 42.19(9) 5_676 3
O6 Na4 Na5 42.07(9) 6_575 3
O6 Na4 Na5 104.74(12) . 3
O19 Na4 Na5 131.22(5) . 8_565
O7 Na4 Na5 42.19(9) 2_656 8_565
O7 Na4 Na5 102.73(12) 5_676 8_565
O6 Na4 Na5 104.74(12) 6_575 8_565
O6 Na4 Na5 42.07(9) . 8_565
Na5 Na4 Na5 97.55(9) 3 8_565
O19 Na4 Pr2 140.0(3) . 3
O7 Na4 Pr2 97.75(11) 2_656 3
O7 Na4 Pr2 97.75(11) 5_676 3
O6 Na4 Pr2 45.05(9) 6_575 3
O6 Na4 Pr2 45.05(9) . 3
Na5 Na4 Pr2 60.17(5) 3 3
Na5 Na4 Pr2 60.17(5) 8_565 3
O19 Na4 Pr1 138.1(3) . 3
O7 Na4 Pr1 43.05(9) 2_656 3
O7 Na4 Pr1 43.05(9) 5_676 3
O6 Na4 Pr1 98.43(11) 6_575 3
O6 Na4 Pr1 98.43(11) . 3
Na5 Na4 Pr1 60.13(5) 3 3
Na5 Na4 Pr1 60.13(5) 8_565 3
Pr2 Na4 Pr1 81.91(6) 3 3
O16 Na5 O10 100.77(16) . 2_656
O16 Na5 O13 97.92(17) . .
O10 Na5 O13 114.25(15) 2_656 .
O16 Na5 O6 113.37(17) . 8_465
O10 Na5 O6 143.06(14) 2_656 8_465
O13 Na5 O6 75.70(13) . 8_465
O16 Na5 O7 117.03(16) . 7_566
O10 Na5 O7 74.78(12) 2_656 7_566
O13 Na5 O7 142.17(14) . 7_566
O6 Na5 O7 77.34(12) 8_465 7_566
O16 Na5 O8 170.84(18) . .
O10 Na5 O8 76.17(15) 2_656 .
O13 Na5 O8 75.91(14) . .
O6 Na5 O8 72.05(14) 8_465 .
O7 Na5 O8 70.81(13) 7_566 .
O16 Na5 Na4 132.94(15) . 3_445
O10 Na5 Na4 105.61(11) 2_656 3_445
O13 Na5 Na4 105.52(11) . 3_445
O6 Na5 Na4 39.76(9) 8_465 3_445
O7 Na5 Na4 39.69(9) 7_566 3_445
O8 Na5 Na4 56.01(10) . 3_445
O16 Na5 Pr1 139.07(14) . .
O10 Na5 Pr1 44.18(8) 2_656 .
O13 Na5 Pr1 114.53(11) . .
O6 Na5 Pr1 98.89(9) 8_465 .
O7 Na5 Pr1 45.23(8) 7_566 .
O8 Na5 Pr1 42.70(11) . .
Na4 Na5 Pr1 62.83(5) 3_445 .
O16 Na5 Pr2 136.02(14) . .
O10 Na5 Pr2 114.18(11) 2_656 .
O13 Na5 Pr2 44.27(9) . .
O6 Na5 Pr2 47.02(8) 8_465 .
O7 Na5 Pr2 97.96(9) 7_566 .
O8 Na5 Pr2 42.09(11) . .
Na4 Na5 Pr2 62.76(5) 3_445 .
Pr1 Na5 Pr2 84.46(4) . .
C30 O6 Na4 138.6(3) . .
C30 O6 Na5 122.4(3) . 8_565
Na4 O6 Na5 98.17(14) . 8_565
C30 O6 Pr2 89.4(3) . 3
Na4 O6 Pr2 97.77(12) . 3
Na5 O6 Pr2 92.11(11) 8_565 3
C35 O7 Na4 138.8(3) . 5_676
C35 O7 Na5 120.7(3) . 7_566
Na4 O7 Na5 98.12(14) 5_676 7_566
C35 O7 Pr1 91.0(3) . 7_566
Na4 O7 Pr1 100.15(12) 5_676 7_566
Na5 O7 Pr1 93.86(11) 7_566 7_566
N24 O8 Pr2 97.3(5) . .
N24 O8 Pr1 92.1(5) . .
Pr2 O8 Pr1 170.6(2) . .
N24 O8 Na5 104.76(10) . .
Pr2 O8 Na5 89.11(12) . .
Pr1 O8 Na5 88.49(12) . .
N24 O8 Na5 104.76(10) . 6_565
Pr2 O8 Na5 89.11(12) . 6_565
Pr1 O8 Na5 88.49(12) . 6_565
Na5 O8 Na5 150.4(2) . 6_565
C45 O9 Pr1 97.4(3) . 5_666
C45 O10 Na5 169.6(3) . 2_656
C45 O10 Pr1 91.0(3) . 5_666
Na5 O10 Pr1 98.58(13) 2_656 5_666
C30 O11 Pr2 99.2(3) . 3
C48 O12 Pr2 97.0(3) . .
C48 O13 Na5 170.4(4) . .
C48 O13 Pr2 90.9(3) . .
Na5 O13 Pr2 98.41(13) . .
C35 O14 Pr1 95.9(3) . 7_566
N24 O15 Pr1 95.1(4) . .
N24 O17 Pr2 97.9(4) . .
C65 O18 Zn3 162.2(6) . .
C39 N20 C43 106.9(4) . .
C39 N20 Zn3 127.3(3) . .
C43 N20 Zn3 125.6(3) . .
C28 N21 C26 106.9(4) . .
C28 N21 Zn3 126.5(3) . .
C26 N21 Zn3 126.5(3) . .
C34 N22 C36 107.9(4) . .
C34 N22 Zn3 123.9(3) . .
C36 N22 Zn3 124.2(3) . .
C25 N23 C33 107.7(4) . .
C25 N23 Zn3 125.9(3) . .
C33 N23 Zn3 125.0(3) . .
O15 N24 O17 126.6(7) . .
O15 N24 O8 120.9(7) . .
O17 N24 O8 112.5(7) . .
O15 N24 Pr1 60.6(4) . .
O17 N24 Pr1 172.8(6) . .
O8 N24 Pr1 60.3(4) . .
O15 N24 Pr2 176.9(5) . .
O17 N24 Pr2 56.5(4) . .
O8 N24 Pr2 56.0(4) . .
Pr1 N24 Pr2 116.3(2) . .
N23 C25 C27 125.2(4) . .
N23 C25 C57 108.7(4) . .
C27 C25 C57 126.0(4) . .
N21 C26 C27 125.0(4) . .
N21 C26 C46 108.5(4) . .
C27 C26 C46 126.3(4) . .
C25 C27 C26 125.9(4) . .
C25 C27 C29 117.2(4) . .
C26 C27 C29 116.9(4) . .
N21 C28 C40 125.3(4) . .
N21 C28 C37 109.0(4) . .
C40 C28 C37 125.7(5) . .
C72 C29 C69 115.9(5) . .
C72 C29 C27 121.4(4) . .
C69 C29 C27 122.7(4) . .
O6 C30 O11 121.5(5) . .
O6 C30 C31 120.1(4) . .
O11 C30 C31 118.4(4) . .
O6 C30 Pr2 65.6(3) . 3
O11 C30 Pr2 56.0(2) . 3
C31 C30 Pr2 173.1(4) . 3
C71 C31 C66 117.7(5) . .
C71 C31 C30 120.6(5) . .
C66 C31 C30 121.7(5) . .
C55 C32 C50 119.4(5) . .
C55 C32 C48 119.8(5) . .
C50 C32 C48 120.8(4) . .
N23 C33 C44 125.8(4) . .
N23 C33 C56 108.4(4) . .
C44 C33 C56 125.7(5) . .
N22 C34 C40 126.1(5) . .
N22 C34 C59 109.1(4) . .
C40 C34 C59 124.8(5) . .
O14 C35 O7 122.5(4) . .
O14 C35 C42 118.6(4) . .
O7 C35 C42 118.9(4) . .
O14 C35 Pr1 59.0(3) . 7_566
O7 C35 Pr1 63.6(2) . 7_566
C42 C35 Pr1 176.0(3) . 7_566
N22 C36 C41 126.3(4) . .
N22 C36 C54 109.0(4) . .
C41 C36 C54 124.7(4) . .
C46 C37 C28 107.0(4) . .
C51 C38 C61 116.8(5) . .
C51 C38 C40 122.1(4) . .
C61 C38 C40 121.1(4) . .
N20 C39 C44 124.7(4) . .
N20 C39 C60 110.4(4) . .
C44 C39 C60 124.8(5) . .
C28 C40 C34 124.2(5) . .
C28 C40 C38 119.1(4) . .
C34 C40 C38 116.7(4) . .
C36 C41 C43 125.2(4) . .
C36 C41 C52 117.1(4) . .
C43 C41 C52 117.5(4) . .
C68 C42 C73 116.5(5) . .
C68 C42 C35 122.5(4) . .
C73 C42 C35 120.9(5) . .
N20 C43 C41 125.6(4) . .
N20 C43 C62 108.8(4) . .
C41 C43 C62 125.5(5) . .
C33 C44 C39 125.6(5) . .
C33 C44 C49 116.9(4) . .
C39 C44 C49 117.6(4) . .
O9 C45 O10 120.5(4) . .
O9 C45 C47 120.7(4) . .
O10 C45 C47 118.8(4) . .
O9 C45 Pr1 57.4(2) . 5_666
O10 C45 Pr1 63.2(2) . 5_666
C47 C45 Pr1 173.9(3) . 5_666
C37 C46 C26 108.5(5) . .
C53 C47 C64 119.2(4) . .
C53 C47 C45 121.6(4) . .
C64 C47 C45 119.2(4) . .
O13 C48 O12 120.9(5) . .
O13 C48 C32 120.8(5) . .
O12 C48 C32 118.2(5) . .
O13 C48 Pr2 63.7(3) . .
O12 C48 Pr2 57.4(3) . .
C32 C48 Pr2 172.3(3) . .
C70 C49 C67 116.7(5) . .
C70 C49 C44 120.0(5) . .
C67 C49 C44 123.3(4) . .
C61 C50 C32 119.4(5) . .
C38 C51 C55 122.2(5) . .
C63 C52 C58 118.5(5) . .
C63 C52 C41 120.1(4) . .
C58 C52 C41 121.4(4) . .
C63 C53 C47 120.0(5) . .
C59 C54 C36 106.9(5) . .
C32 C55 C51 120.1(5) . .
C57 C56 C33 107.1(5) . .
C56 C57 C25 108.1(4) . .
C64 C58 C52 121.7(5) . .
C54 C59 C34 107.1(5) . .
C62 C60 C39 106.6(5) . .
C50 C61 C38 121.8(5) . .
C60 C62 C43 107.2(5) . .
C53 C63 C52 120.9(5) . .
C58 C64 C47 119.6(5) . .
O18 C65 O18 155.2(10) 2_656 .
C31 C66 C67 120.6(5) . .
C49 C67 C66 122.0(5) . .
C42 C68 C69 120.8(5) . .
C29 C69 C68 122.9(5) . .
C49 C70 C71 121.9(6) . .
C31 C71 C70 121.1(5) . .
C29 C72 C73 122.2(6) . .
C42 C73 C72 121.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O9 2.494(3) 5_666
Pr1 O9 2.494(3) 2_656
Pr1 O8 2.522(5) .
Pr1 O15 2.540(5) .
Pr1 O14 2.545(3) 4_546
Pr1 O14 2.545(3) 7_566
Pr1 O10 2.620(3) 2_656
Pr1 O10 2.620(3) 5_666
Pr1 O7 2.645(3) 4_546
Pr1 O7 2.645(3) 7_566
Pr1 N24 2.903(8) .
Pr1 C45 2.935(5) 2_656
Pr2 O12 2.485(3) .
Pr2 O12 2.485(3) 6_565
Pr2 O8 2.493(5) .
Pr2 O17 2.509(6) .
Pr2 O11 2.512(3) 8_465
Pr2 O11 2.512(3) 3_445
Pr2 O13 2.624(3) .
Pr2 O13 2.624(3) 6_565
Pr2 O6 2.722(3) 3_445
Pr2 O6 2.722(3) 8_465
Pr2 C48 2.927(5) 6_565
Pr2 C48 2.927(5) .
Zn3 N21 2.054(4) .
Zn3 N22 2.063(4) .
Zn3 N23 2.066(4) .
Zn3 N20 2.070(4) .
Zn3 O18 2.070(5) .
Na4 O19 2.289(8) .
Na4 O7 2.321(4) 2_656
Na4 O7 2.321(4) 5_676
Na4 O6 2.324(4) 6_575
Na4 O6 2.324(4) .
Na4 Na5 3.597(3) 3
Na4 Na5 3.597(3) 8_565
Na4 Pr2 3.811(3) 3
Na4 Pr1 3.814(3) 3
Na5 O16 2.222(4) .
Na5 O10 2.275(4) 2_656
Na5 O13 2.279(4) .
Na5 O6 2.435(4) 8_465
Na5 O7 2.440(4) 7_566
Na5 O8 2.798(2) .
Na5 Na4 3.597(3) 3_445
O6 C30 1.264(5) .
O6 Na5 2.435(4) 8_565
O6 Pr2 2.722(3) 3
O7 C35 1.266(5) .
O7 Na4 2.321(4) 5_676
O7 Na5 2.440(4) 7_566
O7 Pr1 2.645(3) 7_566
O8 N24 1.348(8) .
O8 Na5 2.798(2) 6_565
O9 C45 1.256(6) .
O9 Pr1 2.494(3) 5_666
O10 C45 1.277(6) .
O10 Na5 2.275(4) 2_656
O10 Pr1 2.620(3) 5_666
O11 C30 1.269(6) .
O11 Pr2 2.512(3) 3
O12 C48 1.271(6) .
O13 C48 1.255(6) .
O14 C35 1.258(6) .
O14 Pr1 2.545(3) 7_566
O15 N24 1.198(9) .
O17 N24 1.303(9) .
O18 C65 1.131(5) .
N20 C39 1.355(6) .
N20 C43 1.369(6) .
N21 C28 1.363(6) .
N21 C26 1.374(6) .
N22 C34 1.348(6) .
N22 C36 1.361(6) .
N23 C25 1.358(6) .
N23 C33 1.378(6) .
C25 C27 1.393(7) .
C25 C57 1.436(7) .
C26 C27 1.403(7) .
C26 C46 1.438(7) .
C27 C29 1.495(7) .
C28 C40 1.391(7) .
C28 C37 1.453(7) .
C29 C72 1.333(8) .
C29 C69 1.337(7) .
C30 C31 1.489(7) .
C30 Pr2 2.990(5) 3
C31 C71 1.360(7) .
C31 C66 1.367(7) .
C32 C55 1.366(7) .
C32 C50 1.398(7) .
C32 C48 1.492(7) .
C33 C44 1.391(7) .
C33 C56 1.443(7) .
C34 C40 1.415(7) .
C34 C59 1.452(7) .
C35 C42 1.492(7) .
C35 Pr1 2.952(5) 7_566
C36 C41 1.397(7) .
C36 C54 1.450(7) .
C37 C46 1.318(7) .
C38 C51 1.367(7) .
C38 C61 1.406(7) .
C38 C40 1.490(7) .
C39 C44 1.414(7) .
C39 C60 1.422(7) .
C41 C43 1.407(7) .
C41 C52 1.499(7) .
C42 C68 1.337(7) .
C42 C73 1.350(7) .
C43 C62 1.438(7) .
C44 C49 1.495(7) .
C45 C47 1.485(7) .
C45 Pr1 2.935(5) 5_666
C47 C53 1.390(7) .
C47 C64 1.408(7) .
C49 C70 1.359(8) .
C49 C67 1.363(7) .
C50 C61 1.381(7) .
C51 C55 1.394(7) .
C52 C63 1.385(7) .
C52 C58 1.392(7) .
C53 C63 1.384(7) .
C54 C59 1.341(7) .
C56 C57 1.340(7) .
C58 C64 1.363(7) .
C60 C62 1.357(7) .
C65 O18 1.131(5) 2_656
C66 C67 1.390(8) .
C68 C69 1.389(8) .
C70 C71 1.388(9) .
C72 C73 1.377(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 -0.011 -0.003 -0.016 3925 823 ' '
2 0.000 0.500 0.507 597 120 ' '
3 0.500 0.000 0.317 597 120 ' '
