#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:40:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180272 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/58/7115871.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_7115871
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 H50 Dy2 N9 Na4 O25 Zn2'
_chemical_formula_sum            'C97 H50 Dy2 N9 Na4 O25 Zn2'
_chemical_formula_weight         2289.21
_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                 109.7290(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.7734(13)
_cell_length_b                   34.8731(14)
_cell_length_c                   11.4924(5)
_cell_measurement_reflns_used    10097
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      1.76
_cell_volume                     12363.8(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ApexDuo, Bruker-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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45837
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.7893
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4524
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
 disordered solvent (water + DMA) in the channel voids.
;
_refine_diff_density_max         2.244
_refine_diff_density_min         -2.023
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         11524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²+4.0066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                10097
_reflns_number_total             11524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05601a1.cif
_cod_data_source_block           gt40sq(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7115871
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
Dy1 Dy 0.292314(7) 0.0000 0.20509(2) 0.00973(8) Uani 1 2 d S
Dy2 Dy 0.237173(7) 0.0000 -0.23206(2) 0.00892(8) Uani 1 2 d S
Zn3 Zn 0.536237(13) 0.261399(12) 0.29527(4) 0.01640(11) Uani 1 1 d .
Na4 Na 0.32388(6) 0.5000 0.00731(19) 0.0162(4) Uani 1 2 d S
Na5 Na 0.75203(4) 0.07731(4) 0.01261(12) 0.0139(3) Uani 1 1 d .
Na6 Na 0.76674(7) 0.5000 0.49117(19) 0.0214(5) Uani 1 2 d S
O7 O 0.73418(8) 0.04067(7) 0.3585(2) 0.0120(5) Uani 1 1 d .
O8 O 0.76126(8) 0.45897(7) 0.3310(2) 0.0132(5) Uani 1 1 d .
O9 O 0.27068(10) 0.0000 -0.0130(3) 0.0102(7) Uani 1 2 d S
O10 O 0.72347(8) 0.45817(7) 0.1319(2) 0.0146(5) Uani 1 1 d .
O11 O 0.32347(8) 0.45856(7) 0.3534(2) 0.0165(6) Uani 1 1 d .
O12 O 0.35080(8) 0.04085(7) 0.3275(2) 0.0165(6) Uani 1 1 d .
O13 O 0.31201(7) 0.45938(7) 0.1537(2) 0.0141(5) Uani 1 1 d .
O14 O 0.31505(11) 0.0000 -0.1216(3) 0.0161(8) Uani 1 2 d S
O15 O 0.73652(8) 0.06778(7) 0.1878(2) 0.0143(5) Uani 1 1 d .
O16 O 0.34145(11) 0.0000 0.0881(3) 0.0163(8) Uani 1 2 d S
O17 O 0.30661(8) 0.06781(7) 0.1598(2) 0.0147(5) Uani 1 1 d .
O18 O 0.68634(14) 0.5000 0.4414(4) 0.0312(10) Uani 1 2 d S
H18 H 0.6761 0.5221 0.4850 0.037 Uiso 1 1 d R
O19 O 0.75959(13) 0.14060(9) 0.0065(3) 0.0472(10) Uani 1 1 d .
O20 O 0.84389(17) 0.5000 0.5412(5) 0.0501(19) Uani 1 2 d S
O21 O 0.51342(18) 0.25597(11) 0.1033(3) 0.0477(15) Uani 1 1 d .
N22 N 0.53963(9) 0.20287(8) 0.3301(3) 0.0128(6) Uani 1 1 d .
N23 N 0.47776(9) 0.26240(8) 0.3271(3) 0.0123(6) Uani 1 1 d .
N24 N 0.60268(9) 0.26146(8) 0.3307(3) 0.0143(6) Uani 1 1 d .
N25 N 0.53851(9) 0.32029(8) 0.3085(3) 0.0133(6) Uani 1 1 d .
N26 N 0.31085(16) 0.0000 -0.0171(5) 0.0249(11) Uani 1 2 d S
C27 C 0.70080(11) 0.41636(10) 0.2629(3) 0.0110(7) Uani 1 1 d .
C28 C 0.33257(11) 0.44698(10) 0.2617(3) 0.0129(7) Uani 1 1 d .
C29 C 0.57257(11) 0.17937(10) 0.3253(3) 0.0135(7) Uani 1 1 d .
C30 C 0.50413(11) 0.34392(10) 0.3005(3) 0.0124(7) Uani 1 1 d .
C31 C 0.73001(11) 0.44626(10) 0.2412(3) 0.0119(7) Uani 1 1 d .
C32 C 0.34054(11) 0.06893(10) 0.2534(3) 0.0145(8) Uani 1 1 d .
C33 C 0.37035(11) 0.10271(10) 0.2746(4) 0.0154(8) Uani 1 1 d .
C34 C 0.62821(11) 0.29291(11) 0.3352(4) 0.0159(8) Uani 1 1 d .
C35 C 0.46404(11) 0.19272(11) 0.3196(3) 0.0156(8) Uani 1 1 d .
C36 C 0.50419(12) 0.17988(10) 0.3153(3) 0.0155(8) Uani 1 1 d .
C37 C 0.43142(11) 0.36235(10) 0.3029(3) 0.0147(8) Uani 1 1 d .
C38 C 0.51530(12) 0.38324(10) 0.2821(4) 0.0183(8) Uani 1 1 d .
H38 H 0.4972 0.4051 0.2722 0.022 Uiso 1 1 calc R
C39 C 0.61342(11) 0.33097(10) 0.3130(3) 0.0131(7) Uani 1 1 d .
C40 C 0.45344(11) 0.23127(10) 0.3336(3) 0.0141(8) Uani 1 1 d .
C41 C 0.72498(11) 0.06833(10) 0.2815(3) 0.0124(7) Uani 1 1 d .
C42 C 0.61437(12) 0.19146(11) 0.3348(4) 0.0165(8) Uani 1 1 d .
C43 C 0.69896(11) 0.10127(10) 0.3014(3) 0.0146(8) Uani 1 1 d .
C44 C 0.64444(11) 0.36057(10) 0.2979(4) 0.0141(7) Uani 1 1 d .
C45 C 0.45457(11) 0.29431(11) 0.3348(3) 0.0154(8) Uani 1 1 d .
C46 C 0.46508(11) 0.33213(10) 0.3150(3) 0.0135(7) Uani 1 1 d .
C47 C 0.57132(11) 0.34349(10) 0.2981(3) 0.0144(7) Uani 1 1 d .
C48 C 0.36753(11) 0.41807(10) 0.2784(3) 0.0133(7) Uani 1 1 d .
C49 C 0.62857(11) 0.22980(11) 0.3440(4) 0.0164(8) Uani 1 1 d .
C50 C 0.55679(12) 0.38274(11) 0.2816(4) 0.0176(8) Uani 1 1 d .
H50 H 0.5731 0.4043 0.2721 0.021 Uiso 1 1 calc R
C51 C 0.43023(12) 0.16282(11) 0.3069(4) 0.0180(8) Uani 1 1 d .
C52 C 0.51519(13) 0.14084(11) 0.2977(4) 0.0196(8) Uani 1 1 d .
H52 H 0.4963 0.1194 0.2841 0.024 Uiso 1 1 calc R
C53 C 0.64581(12) 0.16111(10) 0.3289(4) 0.0175(8) Uani 1 1 d .
C54 C 0.40737(12) 0.10337(11) 0.3760(4) 0.0193(8) Uani 1 1 d .
H54 H 0.4128 0.0834 0.4355 0.023 Uiso 1 1 calc R
C55 C 0.70336(13) 0.40551(12) 0.3792(4) 0.0238(9) Uani 1 1 d .
H55 H 0.7244 0.4169 0.4489 0.029 Uiso 1 1 calc R
C56 C 0.68754(14) 0.13115(11) 0.2167(4) 0.0226(9) Uani 1 1 d .
H56 H 0.6979 0.1313 0.1488 0.027 Uiso 1 1 calc R
C57 C 0.55673(13) 0.14020(11) 0.3040(4) 0.0197(8) Uani 1 1 d .
H57 H 0.5728 0.1183 0.2961 0.024 Uiso 1 1 calc R
C58 C 0.41546(12) 0.28244(11) 0.3568(4) 0.0220(9) Uani 1 1 d .
H58 H 0.3942 0.2988 0.3695 0.026 Uiso 1 1 calc R
C59 C 0.43707(12) 0.13327(12) 0.3923(4) 0.0219(9) Uani 1 1 d .
H59 H 0.4625 0.1334 0.4633 0.026 Uiso 1 1 calc R
C60 C 0.41495(12) 0.24389(12) 0.3557(4) 0.0228(9) Uani 1 1 d .
H60 H 0.3932 0.2279 0.3675 0.027 Uiso 1 1 calc R
C61 C 0.36171(13) 0.13308(12) 0.1914(4) 0.0296(10) Uani 1 1 d .
H61 H 0.3356 0.1333 0.1226 0.035 Uiso 1 1 calc R
C62 C 0.68529(12) 0.10230(11) 0.4036(4) 0.0188(8) Uani 1 1 d .
H62 H 0.6942 0.0828 0.4648 0.023 Uiso 1 1 calc R
C63 C 0.67540(14) 0.37787(13) 0.3967(4) 0.0269(10) Uani 1 1 d .
H63 H 0.6777 0.3707 0.4784 0.032 Uiso 1 1 calc R
C64 C 0.66138(14) 0.16064(12) 0.2295(4) 0.0243(9) Uani 1 1 d .
H64 H 0.6539 0.1808 0.1705 0.029 Uiso 1 1 calc R
C65 C 0.67254(13) 0.24218(12) 0.3641(4) 0.0272(10) Uani 1 1 d .
H65 H 0.6972 0.2261 0.3795 0.033 Uiso 1 1 calc R
C66 C 0.65864(12) 0.13182(11) 0.4161(4) 0.0189(8) Uani 1 1 d .
H66 H 0.6490 0.1320 0.4853 0.023 Uiso 1 1 calc R
C67 C 0.38843(16) 0.40150(14) 0.3901(4) 0.0359(12) Uani 1 1 d .
H67 H 0.3813 0.4091 0.4603 0.043 Uiso 1 1 calc R
C68 C 0.39113(13) 0.16309(12) 0.2083(4) 0.0281(10) Uani 1 1 d .
H68 H 0.3845 0.1840 0.1520 0.034 Uiso 1 1 calc R
C69 C 0.67223(12) 0.28064(12) 0.3572(4) 0.0249(9) Uani 1 1 d .
H69 H 0.6964 0.2967 0.3653 0.030 Uiso 1 1 calc R
C70 C 0.42022(15) 0.37344(14) 0.4031(4) 0.0365(12) Uani 1 1 d .
H70 H 0.4341 0.3620 0.4815 0.044 Uiso 1 1 calc R
C71 C 0.67047(18) 0.39879(19) 0.1636(4) 0.0561(18) Uani 1 1 d .
H71 H 0.6684 0.4058 0.0819 0.067 Uiso 1 1 calc R
C72 C 0.5000 0.2648(2) 0.0000 0.053(2) Uani 1 2 d S
C73 C 0.38010(17) 0.40826(17) 0.1787(4) 0.0454(15) Uani 1 1 d .
H73 H 0.3675 0.4208 0.1016 0.054 Uiso 1 1 calc R
C74 C 0.64304(18) 0.37098(18) 0.1818(4) 0.0532(17) Uani 1 1 d .
H74 H 0.6228 0.3589 0.1121 0.064 Uiso 1 1 calc R
C75 C 0.41108(18) 0.38009(18) 0.1917(5) 0.0528(17) Uani 1 1 d .
H75 H 0.4185 0.3728 0.1217 0.063 Uiso 1 1 calc R
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'
Zn Zn 0.2839 1.4301 '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'
Dy Dy -0.1892 4.4098 '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 Dy1 O12 120.77(8) . .
O9 Dy1 O12 120.77(8) . 6
O12 Dy1 O12 72.09(12) . 6
O9 Dy1 O16 55.17(11) . .
O12 Dy1 O16 77.18(9) . .
O12 Dy1 O16 77.18(9) 6 .
O9 Dy1 O8 125.63(8) . 8_455
O12 Dy1 O8 73.87(8) . 8_455
O12 Dy1 O8 113.58(8) 6 8_455
O16 Dy1 O8 143.46(6) . 8_455
O9 Dy1 O8 125.63(8) . 3_445
O12 Dy1 O8 113.57(8) . 3_445
O12 Dy1 O8 73.87(8) 6 3_445
O16 Dy1 O8 143.46(6) . 3_445
O8 Dy1 O8 70.34(11) 8_455 3_445
O9 Dy1 O17 77.83(6) . .
O12 Dy1 O17 52.92(8) . .
O12 Dy1 O17 120.70(8) 6 .
O16 Dy1 O17 71.20(6) . .
O8 Dy1 O17 73.67(8) 8_455 .
O8 Dy1 O17 143.97(8) 3_445 .
O9 Dy1 O17 77.83(6) . 6
O12 Dy1 O17 120.70(8) . 6
O12 Dy1 O17 52.92(8) 6 6
O16 Dy1 O17 71.20(6) . 6
O8 Dy1 O17 143.97(8) 8_455 6
O8 Dy1 O17 73.67(8) 3_445 6
O17 Dy1 O17 142.21(12) . 6
O9 Dy1 O10 74.79(8) . 3_445
O12 Dy1 O10 163.06(9) . 3_445
O12 Dy1 O10 106.90(8) 6 3_445
O16 Dy1 O10 119.46(8) . 3_445
O8 Dy1 O10 91.75(8) 8_455 3_445
O8 Dy1 O10 51.59(8) 3_445 3_445
O17 Dy1 O10 132.24(8) . 3_445
O17 Dy1 O10 66.52(8) 6 3_445
O9 Dy1 O10 74.79(8) . 8_455
O12 Dy1 O10 106.90(8) . 8_455
O12 Dy1 O10 163.06(9) 6 8_455
O16 Dy1 O10 119.46(8) . 8_455
O8 Dy1 O10 51.59(8) 8_455 8_455
O8 Dy1 O10 91.75(8) 3_445 8_455
O17 Dy1 O10 66.52(8) . 8_455
O17 Dy1 O10 132.24(8) 6 8_455
O10 Dy1 O10 68.92(11) 3_445 8_455
O9 Dy1 N26 28.11(12) . .
O12 Dy1 N26 98.98(10) . .
O12 Dy1 N26 98.98(10) 6 .
O16 Dy1 N26 27.06(13) . .
O8 Dy1 N26 141.64(7) 8_455 .
O8 Dy1 N26 141.64(7) 3_445 .
O17 Dy1 N26 72.44(6) . .
O17 Dy1 N26 72.44(6) 6 .
O10 Dy1 N26 97.87(10) 3_445 .
O10 Dy1 N26 97.87(10) 8_455 .
O9 Dy1 C32 98.96(8) . .
O12 Dy1 C32 26.52(9) . .
O12 Dy1 C32 96.07(9) 6 .
O16 Dy1 C32 71.11(8) . .
O8 Dy1 C32 73.01(9) 8_455 .
O8 Dy1 C32 133.41(9) 3_445 .
O17 Dy1 C32 26.46(9) . .
O17 Dy1 C32 135.53(9) 6 .
O10 Dy1 C32 156.20(9) 3_445 .
O10 Dy1 C32 87.29(9) 8_455 .
N26 Dy1 C32 84.29(9) . .
O9 Dy2 O7 119.84(8) . 5_655
O9 Dy2 O7 119.84(8) . 2_655
O7 Dy2 O7 71.27(11) 5_655 2_655
O9 Dy2 O14 54.66(11) . .
O7 Dy2 O14 76.33(9) 5_655 .
O7 Dy2 O14 76.33(9) 2_655 .
O9 Dy2 O11 126.30(8) . 4_545
O7 Dy2 O11 73.82(9) 5_655 4_545
O7 Dy2 O11 113.73(8) 2_655 4_545
O14 Dy2 O11 142.66(7) . 4_545
O9 Dy2 O11 126.30(8) . 7
O7 Dy2 O11 113.73(8) 5_655 7
O7 Dy2 O11 73.82(8) 2_655 7
O14 Dy2 O11 142.66(7) . 7
O11 Dy2 O11 71.54(12) 4_545 7
O9 Dy2 O15 77.37(6) . 2_655
O7 Dy2 O15 119.65(8) 5_655 2_655
O7 Dy2 O15 52.90(8) 2_655 2_655
O14 Dy2 O15 70.52(6) . 2_655
O11 Dy2 O15 145.18(8) 4_545 2_655
O11 Dy2 O15 73.71(8) 7 2_655
O9 Dy2 O15 77.37(6) . 5_655
O7 Dy2 O15 52.90(8) 5_655 5_655
O7 Dy2 O15 119.65(8) 2_655 5_655
O14 Dy2 O15 70.52(6) . 5_655
O11 Dy2 O15 73.71(8) 4_545 5_655
O11 Dy2 O15 145.18(8) 7 5_655
O15 Dy2 O15 140.86(12) 2_655 5_655
O9 Dy2 O13 75.27(8) . 4_545
O7 Dy2 O13 107.87(8) 5_655 4_545
O7 Dy2 O13 163.64(8) 2_655 4_545
O14 Dy2 O13 119.73(8) . 4_545
O11 Dy2 O13 52.10(8) 4_545 4_545
O11 Dy2 O13 92.33(8) 7 4_545
O15 Dy2 O13 132.24(8) 2_655 4_545
O15 Dy2 O13 67.46(8) 5_655 4_545
O9 Dy2 O13 75.27(8) . 7
O7 Dy2 O13 163.64(8) 5_655 7
O7 Dy2 O13 107.87(8) 2_655 7
O14 Dy2 O13 119.73(8) . 7
O11 Dy2 O13 92.33(8) 4_545 7
O11 Dy2 O13 52.10(8) 7 7
O15 Dy2 O13 67.46(8) 2_655 7
O15 Dy2 O13 132.24(8) 5_655 7
O13 Dy2 O13 68.14(11) 4_545 7
O9 Dy2 N26 28.23(13) . .
O7 Dy2 N26 97.72(10) 5_655 .
O7 Dy2 N26 97.72(10) 2_655 .
O14 Dy2 N26 26.42(13) . .
O11 Dy2 N26 141.63(7) 4_545 .
O11 Dy2 N26 141.63(7) 7 .
O15 Dy2 N26 71.78(6) 2_655 .
O15 Dy2 N26 71.78(6) 5_655 .
O13 Dy2 N26 98.56(10) 4_545 .
O13 Dy2 N26 98.56(10) 7 .
O9 Dy2 C41 97.77(8) . 2_655
O7 Dy2 C41 95.00(9) 5_655 2_655
O7 Dy2 C41 26.67(9) 2_655 2_655
O14 Dy2 C41 69.62(8) . 2_655
O11 Dy2 C41 134.59(9) 4_545 2_655
O11 Dy2 C41 73.63(9) 7 2_655
O15 Dy2 C41 26.34(9) 2_655 2_655
O15 Dy2 C41 133.63(9) 5_655 2_655
O13 Dy2 C41 156.64(9) 4_545 2_655
O13 Dy2 C41 88.57(9) 7 2_655
N26 Dy2 C41 82.63(9) . 2_655
N25 Zn3 N23 89.00(11) . .
N25 Zn3 N24 88.57(11) . .
N23 Zn3 N24 159.77(13) . .
N25 Zn3 N22 165.55(12) . .
N23 Zn3 N22 88.57(11) . .
N24 Zn3 N22 88.79(11) . .
N25 Zn3 O21 99.20(14) . .
N23 Zn3 O21 99.54(18) . .
N24 Zn3 O21 100.68(18) . .
N22 Zn3 O21 95.25(14) . .
O10 Na4 O10 77.60(14) 2_655 5_665
O10 Na4 O13 129.93(12) 2_655 6_565
O10 Na4 O13 83.12(10) 5_665 6_565
O10 Na4 O13 83.12(10) 2_655 .
O10 Na4 O13 129.93(12) 5_665 .
O13 Na4 O13 74.85(14) 6_565 .
O10 Na4 Na5 41.66(7) 2_655 8_455
O10 Na4 Na5 101.13(9) 5_665 8_455
O13 Na4 Na5 100.00(9) 6_565 8_455
O13 Na4 Na5 42.42(7) . 8_455
O10 Na4 Na5 101.13(9) 2_655 3_455
O10 Na4 Na5 41.66(7) 5_665 3_455
O13 Na4 Na5 42.42(7) 6_565 3_455
O13 Na4 Na5 100.00(9) . 3_455
Na5 Na4 Na5 97.22(7) 8_455 3_455
O10 Na4 Dy2 94.93(8) 2_655 7
O10 Na4 Dy2 94.93(8) 5_665 7
O13 Na4 Dy2 41.18(7) 6_565 7
O13 Na4 Dy2 41.19(7) . 7
Na5 Na4 Dy2 59.01(4) 8_455 7
Na5 Na4 Dy2 59.01(4) 3_455 7
O10 Na4 Dy1 42.35(7) 2_655 7
O10 Na4 Dy1 42.35(7) 5_665 7
O13 Na4 Dy1 95.12(8) 6_565 7
O13 Na4 Dy1 95.12(8) . 7
Na5 Na4 Dy1 59.07(4) 8_455 7
Na5 Na4 Dy1 59.07(4) 3_455 7
Dy2 Na4 Dy1 77.84(4) 7 7
O19 Na5 O15 103.60(13) . .
O19 Na5 O17 100.81(13) . 2_655
O15 Na5 O17 112.15(11) . 2_655
O19 Na5 O10 114.83(13) . 7_655
O15 Na5 O10 139.79(11) . 7_655
O17 Na5 O10 72.86(9) 2_655 7_655
O19 Na5 O13 117.84(13) . 8
O15 Na5 O13 72.81(9) . 8
O17 Na5 O13 139.15(10) 2_655 8
O10 Na5 O13 78.96(9) 7_655 8
O19 Na5 O9 171.40(14) . 5_655
O15 Na5 O9 73.57(10) . 5_655
O17 Na5 O9 73.35(10) 2_655 5_655
O10 Na5 O9 69.98(9) 7_655 5_655
O13 Na5 O9 69.47(9) 8 5_655
O19 Na5 Na4 131.53(12) . 3_545
O15 Na5 Na4 104.50(8) . 3_545
O17 Na5 Na4 104.02(8) 2_655 3_545
O10 Na5 Na4 39.84(7) 7_655 3_545
O13 Na5 Na4 40.01(7) 8 3_545
O9 Na5 Na4 56.85(7) 5_655 3_545
O19 Na5 Dy2 140.70(11) . 5_655
O15 Na5 Dy2 43.12(6) . 5_655
O17 Na5 Dy2 110.70(8) 2_655 5_655
O10 Na5 Dy2 96.90(7) 7_655 5_655
O13 Na5 Dy2 44.10(6) 8 5_655
O9 Na5 Dy2 41.06(7) 5_655 5_655
Na4 Na5 Dy2 62.83(4) 3_545 5_655
O19 Na5 Dy1 137.53(11) . 5_655
O15 Na5 Dy1 110.27(8) . 5_655
O17 Na5 Dy1 42.83(7) 2_655 5_655
O10 Na5 Dy1 45.13(6) 7_655 5_655
O13 Na5 Dy1 96.52(7) 8 5_655
O9 Na5 Dy1 40.59(7) 5_655 5_655
Na4 Na5 Dy1 62.83(4) 3_545 5_655
Dy2 Na5 Dy1 81.35(3) 5_655 5_655
O7 Na6 O7 78.43(14) 4_656 7_656
O7 Na6 O8 175.03(14) 4_656 .
O7 Na6 O8 101.89(9) 7_656 .
O7 Na6 O8 101.89(9) 4_656 6_565
O7 Na6 O8 175.03(14) 7_656 6_565
O8 Na6 O8 77.35(14) . 6_565
O7 Na6 O20 95.87(15) 4_656 .
O7 Na6 O20 95.87(14) 7_656 .
O8 Na6 O20 89.03(14) . .
O8 Na6 O20 89.03(14) 6_565 .
O7 Na6 O18 83.64(12) 4_656 .
O7 Na6 O18 83.64(12) 7_656 .
O8 Na6 O18 91.46(12) . .
O8 Na6 O18 91.46(12) 6_565 .
O20 Na6 O18 179.37(18) . .
O7 Na6 Dy2 41.16(7) 4_656 3_556
O7 Na6 Dy2 41.16(7) 7_656 3_556
O8 Na6 Dy2 137.19(8) . 3_556
O8 Na6 Dy2 137.19(8) 6_565 3_556
O20 Na6 Dy2 111.24(16) . 3_556
O18 Na6 Dy2 68.13(11) . 3_556
O7 Na6 Dy1 139.39(7) 4_656 3
O7 Na6 Dy1 139.39(7) 7_656 3
O8 Na6 Dy1 42.02(7) . 3
O8 Na6 Dy1 42.01(7) 6_565 3
O20 Na6 Dy1 70.88(15) . 3
O18 Na6 Dy1 109.76(12) . 3
Dy2 Na6 Dy1 177.89(7) 3_556 3
C41 O7 Na6 162.1(2) . 7_656
C41 O7 Dy2 94.3(2) . 5_655
Na6 O7 Dy2 101.51(10) 7_656 5_655
C31 O8 Na6 134.2(2) . .
C31 O8 Dy1 96.0(2) . 3
Na6 O8 Dy1 99.90(9) . 3
N26 O9 Dy1 95.3(3) . .
N26 O9 Dy2 94.0(3) . .
Dy1 O9 Dy2 170.70(15) . .
N26 O9 Na5 105.45(7) . 5_655
Dy1 O9 Na5 89.03(7) . 5_655
Dy2 O9 Na5 88.49(7) . 5_655
N26 O9 Na5 105.45(7) . 2_655
Dy1 O9 Na5 89.03(7) . 2_655
Dy2 O9 Na5 88.49(7) . 2_655
Na5 O9 Na5 149.08(14) 5_655 2_655
C31 O10 Na4 137.3(2) . 5_665
C31 O10 Na5 121.9(2) . 7_655
Na4 O10 Na5 98.50(11) 5_665 7_655
C31 O10 Dy1 91.5(2) . 3
Na4 O10 Dy1 100.18(9) 5_665 3
Na5 O10 Dy1 93.25(9) 7_655 3
C28 O11 Dy2 95.0(2) . 7
C32 O12 Dy1 94.9(2) . .
C28 O13 Na4 138.5(2) . .
C28 O13 Na5 120.8(2) . 8_455
Na4 O13 Na5 97.57(10) . 8_455
C28 O13 Dy2 92.0(2) . 7
Na4 O13 Dy2 101.44(10) . 7
Na5 O13 Dy2 93.61(8) 8_455 7
N26 O14 Dy2 93.7(3) . .
C41 O15 Na5 169.8(2) . .
C41 O15 Dy2 91.3(2) . 5_655
Na5 O15 Dy2 98.87(9) . 5_655
N26 O16 Dy1 94.0(3) . .
C32 O17 Na5 169.5(2) . 2_655
C32 O17 Dy1 91.4(2) . .
Na5 O17 Dy1 99.02(9) 2_655 .
C72 O21 Zn3 159.4(5) . .
C29 N22 C36 106.9(3) . .
C29 N22 Zn3 124.9(2) . .
C36 N22 Zn3 124.2(2) . .
C40 N23 C45 107.2(3) . .
C40 N23 Zn3 126.1(2) . .
C45 N23 Zn3 126.4(2) . .
C49 N24 C34 107.1(3) . .
C49 N24 Zn3 126.2(2) . .
C34 N24 Zn3 126.5(2) . .
C30 N25 C47 106.7(3) . .
C30 N25 Zn3 125.8(2) . .
C47 N25 Zn3 125.9(2) . .
O14 N26 O16 126.8(5) . .
O14 N26 O9 117.6(4) . .
O16 N26 O9 115.6(4) . .
O14 N26 Dy1 174.2(4) . .
O16 N26 Dy1 59.0(3) . .
O9 N26 Dy1 56.6(2) . .
O14 N26 Dy2 59.9(2) . .
O16 N26 Dy2 173.3(4) . .
O9 N26 Dy2 57.7(2) . .
Dy1 N26 Dy2 114.35(17) . .
C55 C27 C71 118.4(4) . .
C55 C27 C31 121.8(3) . .
C71 C27 C31 119.7(3) . .
O11 C28 O13 120.8(3) . .
O11 C28 C48 120.0(3) . .
O13 C28 C48 119.1(3) . .
O11 C28 Dy2 59.13(17) . 7
O13 C28 Dy2 61.73(18) . 7
C48 C28 Dy2 177.4(2) . 7
N22 C29 C42 125.4(3) . .
N22 C29 C57 109.1(3) . .
C42 C29 C57 125.5(3) . .
N25 C30 C46 125.1(3) . .
N25 C30 C38 109.5(3) . .
C46 C30 C38 125.3(3) . .
O8 C31 O10 120.8(3) . .
O8 C31 C27 119.8(3) . .
O10 C31 C27 119.4(3) . .
O8 C31 Dy1 58.35(17) . 3
O10 C31 Dy1 62.59(17) . 3
C27 C31 Dy1 175.5(2) . 3
O17 C32 O12 120.5(3) . .
O17 C32 C33 120.2(3) . .
O12 C32 C33 119.2(3) . .
O17 C32 Dy1 62.11(18) . .
O12 C32 Dy1 58.57(18) . .
C33 C32 Dy1 172.8(3) . .
C54 C33 C61 119.2(3) . .
C54 C33 C32 119.6(3) . .
C61 C33 C32 121.1(3) . .
N24 C34 C39 125.4(3) . .
N24 C34 C69 109.3(3) . .
C39 C34 C69 125.1(3) . .
C36 C35 C40 125.2(3) . .
C36 C35 C51 116.5(3) . .
C40 C35 C51 118.3(3) . .
N22 C36 C35 124.9(3) . .
N22 C36 C52 109.1(3) . .
C35 C36 C52 126.0(3) . .
C75 C37 C70 118.0(4) . .
C75 C37 C46 120.9(4) . .
C70 C37 C46 121.1(3) . .
C50 C38 C30 106.8(3) . .
C47 C39 C34 125.5(3) . .
C47 C39 C44 116.7(3) . .
C34 C39 C44 117.7(3) . .
N23 C40 C35 125.5(3) . .
N23 C40 C60 109.3(3) . .
C35 C40 C60 125.2(3) . .
O15 C41 O7 121.0(3) . .
O15 C41 C43 119.7(3) . .
O7 C41 C43 119.3(3) . .
O15 C41 Dy2 62.36(18) . 5_655
O7 C41 Dy2 59.03(17) . 5_655
C43 C41 Dy2 171.7(2) . 5_655
C29 C42 C49 125.5(3) . .
C29 C42 C53 117.0(3) . .
C49 C42 C53 117.4(3) . .
C56 C43 C62 119.0(3) . .
C56 C43 C41 120.1(3) . .
C62 C43 C41 120.8(3) . .
C74 C44 C63 117.4(4) . .
C74 C44 C39 119.6(3) . .
C63 C44 C39 123.0(3) . .
N23 C45 C46 125.7(3) . .
N23 C45 C58 108.9(3) . .
C46 C45 C58 125.3(3) . .
C45 C46 C30 125.3(3) . .
C45 C46 C37 117.6(3) . .
C30 C46 C37 117.0(3) . .
N25 C47 C39 124.7(3) . .
N25 C47 C50 109.6(3) . .
C39 C47 C50 125.5(3) . .
C67 C48 C73 118.6(4) . .
C67 C48 C28 121.9(3) . .
C73 C48 C28 119.5(3) . .
N24 C49 C42 125.5(3) . .
N24 C49 C65 108.9(3) . .
C42 C49 C65 125.6(3) . .
C38 C50 C47 107.3(3) . .
C59 C51 C68 117.6(3) . .
C59 C51 C35 120.8(3) . .
C68 C51 C35 121.5(4) . .
C57 C52 C36 107.8(3) . .
C66 C53 C64 118.3(3) . .
C66 C53 C42 122.2(3) . .
C64 C53 C42 119.5(3) . .
C33 C54 C59 120.3(4) . .
C27 C55 C63 120.5(4) . .
C64 C56 C43 121.0(4) . .
C52 C57 C29 107.0(3) . .
C60 C58 C45 107.1(3) . .
C51 C59 C54 121.4(4) . .
C58 C60 C40 107.4(3) . .
C68 C61 C33 120.4(4) . .
C66 C62 C43 119.9(3) . .
C44 C63 C55 121.4(4) . .
C56 C64 C53 120.5(4) . .
C69 C65 C49 107.5(3) . .
C62 C66 C53 121.1(4) . .
C48 C67 C70 121.0(4) . .
C61 C68 C51 120.8(4) . .
C65 C69 C34 107.1(3) . .
C37 C70 C67 120.4(4) . .
C27 C71 C74 120.6(4) . .
O21 C72 O21 149.4(9) . 2_655
C48 C73 C75 119.9(4) . .
C44 C74 C71 121.5(4) . .
C37 C75 C73 121.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O9 2.363(3) .
Dy1 O12 2.421(2) .
Dy1 O12 2.421(2) 6
Dy1 O16 2.421(4) .
Dy1 O8 2.485(2) 8_455
Dy1 O8 2.485(2) 3_445
Dy1 O17 2.500(2) .
Dy1 O17 2.500(2) 6
Dy1 O10 2.578(2) 3_445
Dy1 O10 2.578(2) 8_455
Dy1 N26 2.818(5) .
Dy1 C32 2.827(4) .
Dy2 O9 2.383(3) .
Dy2 O7 2.434(2) 5_655
Dy2 O7 2.434(2) 2_655
Dy2 O14 2.437(3) .
Dy2 O11 2.473(2) 4_545
Dy2 O11 2.473(2) 7
Dy2 O15 2.509(2) 2_655
Dy2 O15 2.509(2) 5_655
Dy2 O13 2.528(2) 4_545
Dy2 O13 2.528(2) 7
Dy2 N26 2.811(5) .
Dy2 C41 2.831(4) 2_655
Zn3 N25 2.059(3) .
Zn3 N23 2.069(3) .
Zn3 N24 2.076(3) .
Zn3 N22 2.076(3) .
Zn3 O21 2.085(4) .
Na4 O10 2.328(3) 2_655
Na4 O10 2.328(3) 5_665
Na4 O13 2.331(3) 6_565
Na4 O13 2.331(3) .
Na4 Na5 3.594(2) 8_455
Na4 Na5 3.594(2) 3_455
Na4 Dy2 3.764(2) 7
Na4 Dy1 3.766(2) 7
Na5 O19 2.225(3) .
Na5 O15 2.261(3) .
Na5 O17 2.271(3) 2_655
Na5 O10 2.415(3) 7_655
Na5 O13 2.445(3) 8
Na5 O9 2.7973(16) 5_655
Na5 Na4 3.594(2) 3_545
Na5 Dy2 3.6265(14) 5_655
Na5 Dy1 3.6311(14) 5_655
Na6 O7 2.243(3) 4_656
Na6 O7 2.243(3) 7_656
Na6 O8 2.290(3) .
Na6 O8 2.290(3) 6_565
Na6 O20 2.396(6) .
Na6 O18 2.500(5) .
Na6 Dy2 3.625(2) 3_556
Na6 Dy1 3.657(2) 3
O7 C41 1.274(4) .
O7 Na6 2.243(3) 7_656
O7 Dy2 2.434(2) 5_655
O8 C31 1.264(4) .
O8 Dy1 2.485(2) 3
O9 N26 1.333(6) .
O9 Na5 2.7971(16) 5_655
O9 Na5 2.7971(16) 2_655
O10 C31 1.271(4) .
O10 Na4 2.328(3) 5_665
O10 Na5 2.415(3) 7_655
O10 Dy1 2.578(2) 3
O11 C28 1.255(4) .
O11 Dy2 2.472(2) 7
O12 C32 1.267(4) .
O13 C28 1.271(4) .
O13 Na5 2.445(3) 8_455
O13 Dy2 2.529(2) 7
O14 N26 1.254(6) .
O15 C41 1.257(4) .
O15 Dy2 2.509(2) 5_655
O16 N26 1.285(6) .
O17 C32 1.260(4) .
O17 Na5 2.271(3) 2_655
O21 C72 1.160(4) .
N22 C29 1.371(5) .
N22 C36 1.374(5) .
N23 C40 1.364(5) .
N23 C45 1.367(5) .
N24 C49 1.369(5) .
N24 C34 1.370(5) .
N25 C30 1.374(4) .
N25 C47 1.383(5) .
C27 C55 1.364(5) .
C27 C71 1.379(6) .
C27 C31 1.492(5) .
C28 C48 1.490(5) .
C28 Dy2 2.869(3) 7
C29 C42 1.402(5) .
C29 C57 1.453(5) .
C30 C46 1.406(5) .
C30 C38 1.453(5) .
C31 Dy1 2.903(3) 3
C32 C33 1.497(5) .
C33 C54 1.369(5) .
C33 C61 1.391(6) .
C34 C39 1.406(5) .
C34 C69 1.443(5) .
C35 C36 1.407(5) .
C35 C40 1.411(5) .
C35 C51 1.492(5) .
C36 C52 1.440(5) .
C37 C75 1.373(6) .
C37 C70 1.376(6) .
C37 C46 1.498(5) .
C38 C50 1.362(5) .
C39 C47 1.401(5) .
C39 C44 1.500(5) .
C40 C60 1.438(5) .
C41 C43 1.494(5) .
C41 Dy2 2.831(4) 5_655
C42 C49 1.408(5) .
C42 C53 1.495(5) .
C43 C56 1.389(5) .
C43 C62 1.392(5) .
C44 C74 1.368(6) .
C44 C63 1.380(5) .
C45 C46 1.401(5) .
C45 C58 1.448(5) .
C47 C50 1.440(5) .
C48 C67 1.363(6) .
C48 C73 1.384(6) .
C49 C65 1.446(5) .
C51 C59 1.388(6) .
C51 C68 1.395(5) .
C52 C57 1.339(6) .
C53 C66 1.393(5) .
C53 C64 1.400(6) .
C54 C59 1.395(5) .
C55 C63 1.390(5) .
C56 C64 1.379(6) .
C58 C60 1.345(6) .
C61 C68 1.392(6) .
C62 C66 1.389(5) .
C65 C69 1.343(6) .
C67 C70 1.400(6) .
C71 C74 1.385(6) .
C72 O21 1.160(4) 2_655
C73 C75 1.384(7) .
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 0.000 0.000 -0.001 584 170 ' '
2 -0.015 0.404 -0.001 3834 981 ' '
3 0.500 0.500 0.900 578 169 ' '
