#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:40:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180272 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/58/7115870.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_7115870
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 H54 Gd2 N9 Na4 O26 Zn2'
_chemical_formula_sum            'C97 H54 Gd2 N9 Na4 O26 Zn2'
_chemical_formula_weight         2298.74
_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                 109.958(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.9116(9)
_cell_length_b                   34.7726(9)
_cell_length_c                   11.5106(3)
_cell_measurement_reflns_used    11928
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      0.88
_cell_volume                     12381.9(6)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL97 (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            102054
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  0.8043
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4556
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
 Disordered DMF/DMA/water solvent.
;
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         12882
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0471P)²+4.9565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                11928
_reflns_number_total             12882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05601a1.cif
_cod_data_source_block           gt42sq(5)
_cod_original_cell_volume        12381.8(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7115870
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
Gd1 Gd 0.207680(5) 0.0000 0.793156(16) 0.00887(5) Uani 1 2 d SU
Gd2 Gd 0.263052(5) 0.0000 1.232439(16) 0.00862(5) Uani 1 2 d SU
Zn3 Zn -0.036038(9) -0.261577(8) 0.70641(3) 0.01341(7) Uani 1 1 d U
Na4 Na -0.25183(3) -0.07780(3) 0.98761(9) 0.0147(2) Uani 1 1 d U
Na5 Na -0.23424(5) 0.0000 0.49117(14) 0.0179(3) Uani 1 2 d SU
Na6 Na -0.17558(5) -0.5000 1.00719(15) 0.0198(3) Uani 1 2 d SU
O7 O -0.26048(6) -0.45865(5) 0.66902(17) 0.0137(4) Uani 1 1 d U
O8 O -0.22326(6) -0.45777(5) 0.86859(17) 0.0146(4) Uani 1 1 d U
O9 O 0.22880(8) 0.0000 1.0122(2) 0.0128(5) Uani 1 2 d SU
O10 O 0.17596(6) -0.45816(6) 0.64657(18) 0.0192(4) Uani 1 1 d U
O11 O 0.18470(8) 0.0000 1.1204(2) 0.0168(5) Uani 1 2 d SU
O12 O -0.23442(6) -0.04144(5) 0.64115(17) 0.0142(4) Uani 1 1 d U
O13 O 0.15816(8) 0.0000 0.9119(2) 0.0169(5) Uani 1 2 d SU
O14 O 0.19310(6) -0.06861(5) 0.83912(17) 0.0157(4) Uani 1 1 d U
O15 O -0.23639(6) -0.06834(5) 0.81197(17) 0.0156(4) Uani 1 1 d U
O16 O 0.18782(6) -0.45887(5) 0.84682(17) 0.0147(4) Uani 1 1 d U
O17 O 0.14907(6) -0.04165(5) 0.67022(18) 0.0164(4) Uani 1 1 d U
O18 O -0.31514(11) 0.0000 0.4422(3) 0.0279(7) Uani 1 2 d SU
H18 H -0.3232 -0.0213 0.4813 0.033 Uiso 1 1 d R
N19 N -0.03960(7) -0.20302(6) 0.6716(2) 0.0142(4) Uani 1 1 d U
N20 N -0.10204(7) -0.26166(6) 0.6708(2) 0.0135(4) Uani 1 1 d U
N21 N 0.02178(7) -0.26247(6) 0.6739(2) 0.0123(4) Uani 1 1 d U
N22 N -0.03854(7) -0.32067(6) 0.6911(2) 0.0130(4) Uani 1 1 d U
C23 C -0.22966(8) -0.44588(7) 0.7595(2) 0.0118(5) Uani 1 1 d U
O24 O -0.15757(12) 0.0000 0.5319(4) 0.0463(10) Uani 1 2 d SU
H24 H -0.1536 -0.0183 0.5825 0.056 Uiso 1 1 d R
C25 C -0.19998(8) -0.41630(7) 0.7378(2) 0.0128(5) Uani 1 1 d U
C26 C 0.16718(8) -0.44664(7) 0.7386(2) 0.0131(5) Uani 1 1 d U
O27 O -0.26000(10) -0.14124(7) 0.9933(3) 0.0486(7) Uani 1 1 d DU
C28 C -0.22488(8) -0.06885(7) 0.7181(2) 0.0135(5) Uani 1 1 d U
C29 C 0.15939(8) -0.06945(7) 0.7456(3) 0.0149(5) Uani 1 1 d U
N30 N 0.18855(11) 0.0000 1.0155(3) 0.0217(7) Uani 1 2 d SU
C31 C 0.13205(8) -0.41768(7) 0.7223(2) 0.0144(5) Uani 1 1 d U
C32 C -0.19884(9) -0.10183(8) 0.6989(3) 0.0162(5) Uani 1 1 d U
C33 C -0.00441(9) -0.17993(7) 0.6854(3) 0.0160(5) Uani 1 1 d U
C34 C 0.12941(8) -0.10319(8) 0.7243(3) 0.0165(5) Uani 1 1 d U
C35 C -0.11296(8) -0.33127(7) 0.6872(2) 0.0136(5) Uani 1 1 d U
C36 C -0.07222(9) -0.17942(7) 0.6765(3) 0.0155(5) Uani 1 1 d U
C37 C 0.03443(8) -0.33233(8) 0.6849(3) 0.0149(5) Uani 1 1 d U
C38 C -0.12750(8) -0.29313(8) 0.6662(3) 0.0160(5) Uani 1 1 d U
C39 C 0.04495(8) -0.29436(8) 0.6656(3) 0.0153(5) Uani 1 1 d U
C40 C -0.11399(9) -0.19148(8) 0.6661(3) 0.0174(5) Uani 1 1 d U
C41 C 0.06821(8) -0.36239(7) 0.6965(3) 0.0161(5) Uani 1 1 d U
C42 C -0.14389(8) -0.36080(7) 0.7022(3) 0.0147(5) Uani 1 1 d U
C43 C -0.20301(10) -0.40545(9) 0.6207(3) 0.0243(6) Uani 1 1 d U
H43 H -0.2243 -0.4167 0.5512 0.029 Uiso 1 1 calc R
C44 C -0.07111(8) -0.34376(7) 0.7008(3) 0.0145(5) Uani 1 1 d U
C45 C -0.00436(8) -0.34431(7) 0.6988(2) 0.0146(5) Uani 1 1 d U
C46 C 0.09204(9) -0.10369(8) 0.6232(3) 0.0203(6) Uani 1 1 d U
H46 H 0.0865 -0.0837 0.5637 0.024 Uiso 1 1 calc R
C47 C 0.03549(8) -0.19263(8) 0.6804(3) 0.0164(5) Uani 1 1 d U
C48 C 0.06937(9) -0.16288(8) 0.6929(3) 0.0190(6) Uani 1 1 d U
C49 C -0.18719(11) -0.13139(9) 0.7844(3) 0.0274(7) Uani 1 1 d U
H49 H -0.1972 -0.1314 0.8525 0.033 Uiso 1 1 calc R
C50 C -0.12798(9) -0.23004(8) 0.6571(3) 0.0176(5) Uani 1 1 d U
C51 C -0.05667(9) -0.38321(8) 0.7167(3) 0.0200(6) Uani 1 1 d U
H51 H -0.0730 -0.4048 0.7258 0.024 Uiso 1 1 calc R
C52 C -0.18484(9) -0.10249(8) 0.5976(3) 0.0194(6) Uani 1 1 d U
H52 H -0.1935 -0.0827 0.5371 0.023 Uiso 1 1 calc R
C53 C -0.17489(10) -0.37791(10) 0.6038(3) 0.0278(7) Uani 1 1 d U
H53 H -0.1772 -0.3707 0.5221 0.033 Uiso 1 1 calc R
C54 C 0.04590(8) -0.23121(8) 0.6662(3) 0.0161(5) Uani 1 1 d U
C55 C 0.08406(9) -0.28248(9) 0.6433(3) 0.0239(6) Uani 1 1 d U
H55 H 0.1052 -0.2989 0.6304 0.029 Uiso 1 1 calc R
C56 C -0.14527(9) -0.16125(8) 0.6725(3) 0.0191(6) Uani 1 1 d U
C57 C -0.16082(11) -0.16103(9) 0.7709(3) 0.0293(7) Uani 1 1 d U
H57 H -0.1533 -0.1814 0.8295 0.035 Uiso 1 1 calc R
C58 C -0.05669(10) -0.14004(8) 0.6964(3) 0.0211(6) Uani 1 1 d U
H58 H -0.0728 -0.1181 0.7034 0.025 Uiso 1 1 calc R
C59 C -0.01558(9) -0.38366(8) 0.7163(3) 0.0219(6) Uani 1 1 d U
H59 H 0.0025 -0.4056 0.7257 0.026 Uiso 1 1 calc R
C60 C 0.08445(9) -0.24376(9) 0.6444(3) 0.0254(7) Uani 1 1 d U
H60 H 0.1061 -0.2277 0.6330 0.030 Uiso 1 1 calc R
C61 C 0.13800(10) -0.13357(9) 0.8077(3) 0.0327(8) Uani 1 1 d U
H61 H 0.1643 -0.1340 0.8761 0.039 Uiso 1 1 calc R
C62 C -0.01514(9) -0.14062(8) 0.7030(3) 0.0206(6) Uani 1 1 d U
H62 H 0.0037 -0.1191 0.7167 0.025 Uiso 1 1 calc R
C63 C -0.17187(10) -0.24221(9) 0.6381(3) 0.0287(7) Uani 1 1 d U
H63 H -0.1963 -0.2260 0.6240 0.034 Uiso 1 1 calc R
C64 C -0.15826(9) -0.13200(8) 0.5849(3) 0.0197(6) Uani 1 1 d U
H64 H -0.1488 -0.1322 0.5156 0.024 Uiso 1 1 calc R
C65 C 0.06237(9) -0.13327(9) 0.6077(3) 0.0218(6) Uani 1 1 d U
H65 H 0.0367 -0.1332 0.5373 0.026 Uiso 1 1 calc R
C66 C 0.11113(13) -0.40124(12) 0.6106(3) 0.0411(10) Uani 1 1 d U
H66 H 0.1180 -0.4089 0.5403 0.050 Uiso 1 1 calc R
C67 C -0.17001(14) -0.39847(14) 0.8367(3) 0.0427(13) Uani 1 1 d U
H67 H -0.1683 -0.4050 0.9183 0.051 Uiso 1 1 calc R
C68 C 0.10841(10) -0.16328(9) 0.7915(3) 0.0343(8) Uani 1 1 d U
H68 H 0.1148 -0.1841 0.8483 0.041 Uiso 1 1 calc R
C69 C -0.14222(13) -0.37102(14) 0.8188(3) 0.0441(12) Uani 1 1 d U
H69 H -0.1217 -0.3591 0.8885 0.055 Uiso 1 1 calc R
C70 C -0.17150(9) -0.28097(9) 0.6444(3) 0.0264(7) Uani 1 1 d U
H70 H -0.1956 -0.2972 0.6361 0.032 Uiso 1 1 calc R
O71 O -0.00373(19) -0.2579(2) 0.8970(6) 0.0317(14) Uani 0.50 1 d PU
O71' O -0.02260(18) -0.2583(2) 0.8978(6) 0.0288(13) Uani 0.50 1 d PU
O72 O -0.10897(10) -0.5000 1.0089(3) 0.058(3) Uani 1 2 d SU
H72A H -0.0953 -0.5000 1.0961 0.080 Uiso 1 2 d SR
H72B H -0.0872 -0.5000 0.9718 0.080 Uiso 1 2 d SR
C73 C 0.07959(10) -0.3733(3) 0.5984(3) 0.0420(10) Uani 1 1 d U
H73 H 0.0658 -0.3616 0.5202 0.050 Uiso 1 1 calc R
C74 C 0.11984(14) -0.40808(14) 0.8218(3) 0.0459(12) Uani 1 1 d U
H74 H 0.1328 -0.4205 0.8992 0.056 Uiso 1 1 calc R
C75 C 0.08840(15) -0.38003(15) 0.8082(4) 0.0550(15) Uani 1 1 d U
H75 H 0.0807 -0.3729 0.8777 0.066 Uiso 1 1 calc R
C76 C 0.0000 -0.26286(15) 1.0000 0.0369(17) Uani 1 2 d SU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 Gd1 O17 120.16(6) . 6
O9 Gd1 O17 120.16(6) . .
O17 Gd1 O17 72.80(9) 6 .
O9 Gd1 O13 54.50(8) . .
O17 Gd1 O13 77.27(7) 6 .
O17 Gd1 O13 77.27(7) . .
O9 Gd1 O7 125.43(6) . 8_545
O17 Gd1 O7 114.40(6) 6 8_545
O17 Gd1 O7 74.29(6) . 8_545
O13 Gd1 O7 143.68(4) . 8_545
O9 Gd1 O7 125.43(6) . 3
O17 Gd1 O7 74.29(6) 6 3
O17 Gd1 O7 114.40(6) . 3
O13 Gd1 O7 143.68(4) . 3
O7 Gd1 O7 70.36(8) 8_545 3
O9 Gd1 O14 77.60(5) . 6
O17 Gd1 O14 52.53(6) 6 6
O17 Gd1 O14 120.87(6) . 6
O13 Gd1 O14 70.98(4) . 6
O7 Gd1 O14 144.23(6) 8_545 6
O7 Gd1 O14 73.89(6) 3 6
O9 Gd1 O14 77.60(5) . .
O17 Gd1 O14 120.87(6) 6 .
O17 Gd1 O14 52.53(6) . .
O13 Gd1 O14 70.98(4) . .
O7 Gd1 O14 73.89(6) 8_545 .
O7 Gd1 O14 144.23(6) 3 .
O14 Gd1 O14 141.77(9) 6 .
O9 Gd1 O8 74.88(6) . 3
O17 Gd1 O8 106.67(6) 6 3
O17 Gd1 O8 163.48(6) . 3
O13 Gd1 O8 119.03(6) . 3
O7 Gd1 O8 91.53(6) 8_545 3
O7 Gd1 O8 51.28(6) 3 3
O14 Gd1 O8 66.58(6) 6 3
O14 Gd1 O8 132.24(6) . 3
O9 Gd1 O8 74.88(6) . 8_545
O17 Gd1 O8 163.48(6) 6 8_545
O17 Gd1 O8 106.68(6) . 8_545
O13 Gd1 O8 119.03(6) . 8_545
O7 Gd1 O8 51.28(6) 8_545 8_545
O7 Gd1 O8 91.53(6) 3 8_545
O14 Gd1 O8 132.24(6) 6 8_545
O14 Gd1 O8 66.58(6) . 8_545
O8 Gd1 O8 68.95(8) 3 8_545
O9 Gd1 N30 28.01(9) . .
O17 Gd1 N30 98.53(7) 6 .
O17 Gd1 N30 98.52(7) . .
O13 Gd1 N30 26.50(9) . .
O7 Gd1 N30 141.48(5) 8_545 .
O7 Gd1 N30 141.48(5) 3 .
O14 Gd1 N30 72.20(4) 6 .
O14 Gd1 N30 72.20(4) . .
O8 Gd1 N30 97.87(7) 3 .
O8 Gd1 N30 97.87(7) 8_545 .
O9 Gd1 C29 98.41(6) . .
O17 Gd1 C29 96.51(7) 6 .
O17 Gd1 C29 26.37(7) . .
O13 Gd1 C29 70.95(6) . .
O7 Gd1 C29 73.52(7) 8_545 .
O7 Gd1 C29 134.14(7) 3 .
O14 Gd1 C29 135.24(7) 6 .
O14 Gd1 C29 26.22(7) . .
O8 Gd1 C29 156.16(7) 3 .
O8 Gd1 C29 87.24(7) 8_545 .
N30 Gd1 C29 83.79(7) . .
O9 Gd2 O12 119.35(6) . 5_557
O9 Gd2 O12 119.35(6) . 2_557
O12 Gd2 O12 71.94(8) 5_557 2_557
O9 Gd2 O11 54.18(8) . .
O12 Gd2 O11 76.38(7) 5_557 .
O12 Gd2 O11 76.38(7) 2_557 .
O9 Gd2 O10 126.22(6) . 4_557
O12 Gd2 O10 73.99(6) 5_557 4_557
O12 Gd2 O10 114.31(6) 2_557 4_557
O11 Gd2 O10 142.75(5) . 4_557
O9 Gd2 O10 126.22(6) . 7_547
O12 Gd2 O10 114.31(6) 5_557 7_547
O12 Gd2 O10 73.99(6) 2_557 7_547
O11 Gd2 O10 142.75(5) . 7_547
O10 Gd2 O10 71.65(10) 4_557 7_547
O9 Gd2 O15 77.31(5) . 2_557
O12 Gd2 O15 119.72(6) 5_557 2_557
O12 Gd2 O15 52.40(6) 2_557 2_557
O11 Gd2 O15 70.36(4) . 2_557
O10 Gd2 O15 145.38(6) 4_557 2_557
O10 Gd2 O15 73.79(7) 7_547 2_557
O9 Gd2 O15 77.31(5) . 5_557
O12 Gd2 O15 52.40(6) 5_557 5_557
O12 Gd2 O15 119.72(6) 2_557 5_557
O11 Gd2 O15 70.36(4) . 5_557
O10 Gd2 O15 73.79(6) 4_557 5_557
O10 Gd2 O15 145.38(7) 7_547 5_557
O15 Gd2 O15 140.58(9) 2_557 5_557
O9 Gd2 O16 75.42(6) . 4_557
O12 Gd2 O16 107.56(6) 5_557 4_557
O12 Gd2 O16 163.90(6) 2_557 4_557
O11 Gd2 O16 119.48(6) . 4_557
O10 Gd2 O16 51.87(6) 4_557 4_557
O10 Gd2 O16 92.25(6) 7_547 4_557
O15 Gd2 O16 132.43(6) 2_557 4_557
O15 Gd2 O16 67.57(6) 5_557 4_557
O9 Gd2 O16 75.42(6) . 7_547
O12 Gd2 O16 163.90(6) 5_557 7_547
O12 Gd2 O16 107.56(6) 2_557 7_547
O11 Gd2 O16 119.48(6) . 7_547
O10 Gd2 O16 92.25(6) 4_557 7_547
O10 Gd2 O16 51.87(6) 7_547 7_547
O15 Gd2 O16 67.57(6) 2_557 7_547
O15 Gd2 O16 132.43(6) 5_557 7_547
O16 Gd2 O16 68.25(8) 4_557 7_547
O9 Gd2 N30 28.01(9) . .
O12 Gd2 N30 97.49(7) 5_557 .
O12 Gd2 N30 97.49(7) 2_557 .
O11 Gd2 N30 26.18(9) . .
O10 Gd2 N30 141.48(5) 4_557 .
O10 Gd2 N30 141.48(5) 7_547 .
O15 Gd2 N30 71.69(5) 2_557 .
O15 Gd2 N30 71.69(5) 5_557 .
O16 Gd2 N30 98.51(7) 4_557 .
O16 Gd2 N30 98.51(7) 7_547 .
O9 Gd2 C28 97.53(6) . 2_557
O12 Gd2 C28 95.17(7) 5_557 2_557
O12 Gd2 C28 26.27(7) 2_557 2_557
O11 Gd2 C28 69.50(6) . 2_557
O10 Gd2 C28 134.96(7) 4_557 2_557
O10 Gd2 C28 73.93(7) 7_547 2_557
O15 Gd2 C28 26.26(7) 2_557 2_557
O15 Gd2 C28 133.22(7) 5_557 2_557
O16 Gd2 C28 156.84(7) 4_557 2_557
O16 Gd2 C28 88.67(7) 7_547 2_557
N30 Gd2 C28 82.44(7) . 2_557
N21 Zn3 N22 88.96(8) . .
N21 Zn3 N20 159.43(9) . .
N22 Zn3 N20 88.46(8) . .
N21 Zn3 N19 88.54(8) . .
N22 Zn3 N19 164.91(9) . .
N20 Zn3 N19 88.67(8) . .
N21 Zn3 O71 91.20(17) . .
N22 Zn3 O71 98.2(2) . .
N20 Zn3 O71 109.37(17) . .
N19 Zn3 O71 96.7(2) . .
N21 Zn3 O71' 108.34(17) . .
N22 Zn3 O71' 97.6(2) . .
N20 Zn3 O71' 92.23(17) . .
N19 Zn3 O71' 97.3(2) . .
O71 Zn3 O71' 17.15(15) . .
O27 Na4 O15 103.65(10) . .
O27 Na4 O14 100.85(10) . 2_557
O15 Na4 O14 112.24(8) . 2_557
O27 Na4 O8 114.42(10) . 7_447
O15 Na4 O8 139.92(8) . 7_447
O14 Na4 O8 73.38(7) 2_557 7_447
O27 Na4 O16 117.17(10) . 8_445
O15 Na4 O16 73.31(7) . 8_445
O14 Na4 O16 139.53(8) 2_557 8_445
O8 Na4 O16 78.41(7) 7_447 8_445
O27 Na4 O9 171.73(10) . 5_557
O15 Na4 O9 73.67(7) . 5_557
O14 Na4 O9 73.50(7) 2_557 5_557
O8 Na4 O9 70.24(7) 7_447 5_557
O16 Na4 O9 69.93(7) 8_445 5_557
O27 Na4 Na6 130.73(9) . 7_447
O15 Na4 Na6 104.82(6) . 7_447
O14 Na4 Na6 104.37(6) 2_557 7_447
O8 Na4 Na6 39.52(5) 7_447 7_447
O16 Na4 Na6 39.82(5) 8_445 7_447
O9 Na4 Na6 57.33(5) 5_557 7_447
O27 Na4 Gd2 140.63(9) . 5_557
O15 Na4 Gd2 43.33(5) . 5_557
O14 Na4 Gd2 111.07(6) 2_557 5_557
O8 Na4 Gd2 96.80(5) 7_447 5_557
O16 Na4 Gd2 44.40(4) 8_445 5_557
O9 Na4 Gd2 41.20(5) 5_557 5_557
Na6 Na4 Gd2 62.96(3) 7_447 5_557
O27 Na4 Gd1 137.60(9) . 5_557
O15 Na4 Gd1 110.57(6) . 5_557
O14 Na4 Gd1 43.20(5) 2_557 5_557
O8 Na4 Gd1 45.26(5) 7_447 5_557
O16 Na4 Gd1 96.50(5) 8_445 5_557
O9 Na4 Gd1 40.65(5) 5_557 5_557
Na6 Na4 Gd1 62.86(3) 7_447 5_557
Gd2 Na4 Gd1 81.48(2) 5_557 5_557
O12 Na5 O12 79.64(10) . 6
O12 Na5 O7 101.28(7) . 7_446
O12 Na5 O7 175.68(10) 6 7_446
O12 Na5 O7 175.68(10) . 4_456
O12 Na5 O7 101.28(7) 6 4_456
O7 Na5 O7 77.49(10) 7_446 4_456
O12 Na5 O24 97.34(10) . .
O12 Na5 O24 97.34(10) 6 .
O7 Na5 O24 86.76(10) 7_446 .
O7 Na5 O24 86.76(10) 4_456 .
O12 Na5 O18 83.84(8) . .
O12 Na5 O18 83.85(8) 6 .
O7 Na5 O18 92.04(8) 7_446 .
O7 Na5 O18 92.04(8) 4_456 .
O24 Na5 O18 178.45(13) . .
O12 Na5 Gd2 41.84(5) . 5_557
O12 Na5 Gd2 41.84(5) 6 5_557
O7 Na5 Gd2 137.32(5) 7_446 5_557
O7 Na5 Gd2 137.32(5) 4_456 5_557
O24 Na5 Gd2 113.66(11) . 5_557
O18 Na5 Gd2 67.89(8) . 5_557
O12 Na5 Gd1 138.51(5) . 5_556
O12 Na5 Gd1 138.51(5) 6 5_556
O7 Na5 Gd1 42.19(5) 7_446 5_556
O7 Na5 Gd1 42.19(5) 4_456 5_556
O24 Na5 Gd1 67.65(10) . 5_556
O18 Na5 Gd1 110.80(8) . 5_556
Gd2 Na5 Gd1 178.69(5) 5_557 5_556
O72 Na6 O8 116.38(9) . 6_545
O72 Na6 O8 116.38(9) . .
O8 Na6 O8 77.90(10) 6_545 .
O72 Na6 O16 114.26(9) . 2_557
O8 Na6 O16 129.30(10) 6_545 2_557
O8 Na6 O16 82.31(7) . 2_557
O72 Na6 O16 114.26(9) . 5_547
O8 Na6 O16 82.31(7) 6_545 5_547
O8 Na6 O16 129.30(10) . 5_547
O16 Na6 O16 75.20(10) 2_557 5_547
O72 Na6 Na4 131.67(3) . 4_447
O8 Na6 Na4 41.30(5) 6_545 4_447
O8 Na6 Na4 100.81(7) . 4_447
O16 Na6 Na4 99.67(7) 2_557 4_447
O16 Na6 Na4 42.00(5) 5_547 4_447
O72 Na6 Na4 131.67(3) . 7_447
O8 Na6 Na4 100.81(7) 6_545 7_447
O8 Na6 Na4 41.30(5) . 7_447
O16 Na6 Na4 42.00(5) 2_557 7_447
O16 Na6 Na4 99.67(7) 5_547 7_447
Na4 Na6 Na4 96.60(5) 4_447 7_447
O72 Na6 Gd1 142.84(11) . 3_445
O8 Na6 Gd1 42.30(5) 6_545 3_445
O8 Na6 Gd1 42.30(5) . 3_445
O16 Na6 Gd1 94.69(6) 2_557 3_445
O16 Na6 Gd1 94.69(6) 5_547 3_445
Na4 Na6 Gd1 58.87(3) 4_447 3_445
Na4 Na6 Gd1 58.87(3) 7_447 3_445
O72 Na6 Gd2 139.51(10) . 3_445
O8 Na6 Gd2 94.38(6) 6_545 3_445
O8 Na6 Gd2 94.39(6) . 3_445
O16 Na6 Gd2 41.21(5) 2_557 3_445
O16 Na6 Gd2 41.21(5) 5_547 3_445
Na4 Na6 Gd2 58.70(3) 4_447 3_445
Na4 Na6 Gd2 58.70(3) 7_447 3_445
Gd1 Na6 Gd2 77.65(3) 3_445 3_445
C23 O7 Na5 134.61(17) . 7_446
C23 O7 Gd1 96.12(15) . 3_445
Na5 O7 Gd1 99.63(7) 7_446 3_445
C23 O8 Na6 136.57(17) . .
C23 O8 Na4 121.95(16) . 7_447
Na6 O8 Na4 99.18(8) . 7_447
C23 O8 Gd1 91.30(15) . 3_445
Na6 O8 Gd1 100.40(7) . 3_445
Na4 O8 Gd1 93.19(6) 7_447 3_445
N30 O9 Gd1 95.5(2) . .
N30 O9 Gd2 94.7(2) . .
Gd1 O9 Gd2 169.73(12) . .
N30 O9 Na4 105.63(5) . 5_557
Gd1 O9 Na4 88.97(6) . 5_557
Gd2 O9 Na4 88.27(6) . 5_557
N30 O9 Na4 105.63(5) . 2_557
Gd1 O9 Na4 88.97(6) . 2_557
Gd2 O9 Na4 88.27(6) . 2_557
Na4 O9 Na4 148.72(10) 5_557 2_557
C26 O10 Gd2 95.07(15) . 7_547
N30 O11 Gd2 94.1(2) . .
C28 O12 Na5 162.59(17) . .
C28 O12 Gd2 94.64(15) . 5_557
Na5 O12 Gd2 100.43(7) . 5_557
N30 O13 Gd1 93.6(2) . .
C29 O14 Na4 170.27(18) . 2_557
C29 O14 Gd1 91.03(15) . .
Na4 O14 Gd1 98.68(7) 2_557 .
C28 O15 Na4 169.96(17) . .
C28 O15 Gd2 91.45(15) . 5_557
Na4 O15 Gd2 98.56(7) . 5_557
C26 O16 Na6 137.86(17) . 5_547
C26 O16 Na4 121.03(16) . 8_545
Na6 O16 Na4 98.18(8) 5_547 8_545
C26 O16 Gd2 91.67(15) . 7_547
Na6 O16 Gd2 101.51(7) 5_547 7_547
Na4 O16 Gd2 93.36(6) 8_545 7_547
C29 O17 Gd1 94.68(15) . .
C36 N19 C33 106.7(2) . .
C36 N19 Zn3 125.12(18) . .
C33 N19 Zn3 124.23(17) . .
C38 N20 C50 106.8(2) . .
C38 N20 Zn3 126.63(17) . .
C50 N20 Zn3 126.42(18) . .
C54 N21 C39 106.9(2) . .
C54 N21 Zn3 126.34(17) . .
C39 N21 Zn3 126.62(17) . .
C45 N22 C44 106.8(2) . .
C45 N22 Zn3 125.73(17) . .
C44 N22 Zn3 125.82(17) . .
O7 C23 O8 121.2(2) . .
O7 C23 C25 119.4(2) . .
O8 C23 C25 119.4(2) . .
O7 C23 Gd1 58.40(12) . 3_445
O8 C23 Gd1 62.87(13) . 3_445
C25 C23 Gd1 176.11(18) . 3_445
C43 C25 C67 118.8(3) . .
C43 C25 C23 121.4(2) . .
C67 C25 C23 119.8(3) . .
O10 C26 O16 121.3(2) . .
O10 C26 C31 119.9(2) . .
O16 C26 C31 118.7(2) . .
O10 C26 Gd2 59.21(13) . 7_547
O16 C26 Gd2 62.16(13) . 7_547
C31 C26 Gd2 177.63(18) . 7_547
O15 C28 O12 120.9(2) . .
O15 C28 C32 119.6(2) . .
O12 C28 C32 119.5(2) . .
O15 C28 Gd2 62.30(13) . 5_557
O12 C28 Gd2 59.08(13) . 5_557
C32 C28 Gd2 171.71(19) . 5_557
O14 C29 O17 121.5(2) . .
O14 C29 C34 119.9(2) . .
O17 C29 C34 118.6(2) . .
O14 C29 Gd1 62.75(13) . .
O17 C29 Gd1 58.95(13) . .
C34 C29 Gd1 172.49(18) . .
O11 N30 O13 126.7(3) . .
O11 N30 O9 116.9(3) . .
O13 N30 O9 116.3(3) . .
O11 N30 Gd1 173.4(3) . .
O13 N30 Gd1 59.88(18) . .
O9 N30 Gd1 56.46(17) . .
O11 N30 Gd2 59.67(18) . .
O13 N30 Gd2 173.6(3) . .
O9 N30 Gd2 57.26(17) . .
Gd1 N30 Gd2 113.72(12) . .
C66 C31 C74 119.1(3) . .
C66 C31 C26 121.5(3) . .
C74 C31 C26 119.4(3) . .
C49 C32 C52 119.5(2) . .
C49 C32 C28 120.0(2) . .
C52 C32 C28 120.5(2) . .
N19 C33 C47 125.1(2) . .
N19 C33 C62 109.4(2) . .
C47 C33 C62 125.5(2) . .
C46 C34 C61 119.2(3) . .
C46 C34 C29 119.8(2) . .
C61 C34 C29 121.0(3) . .
C44 C35 C38 125.2(2) . .
C44 C35 C42 117.1(2) . .
C38 C35 C42 117.6(2) . .
N19 C36 C40 125.3(2) . .
N19 C36 C58 109.5(2) . .
C40 C36 C58 125.3(2) . .
C39 C37 C45 125.5(2) . .
C39 C37 C41 117.1(2) . .
C45 C37 C41 117.3(2) . .
N20 C38 C35 125.5(2) . .
N20 C38 C70 109.7(2) . .
C35 C38 C70 124.7(2) . .
N21 C39 C37 125.4(2) . .
N21 C39 C55 109.3(2) . .
C37 C39 C55 125.2(2) . .
C36 C40 C50 125.2(2) . .
C36 C40 C56 117.3(2) . .
C50 C40 C56 117.4(2) . .
C73 C41 C75 118.1(3) . .
C73 C41 C37 121.8(2) . .
C75 C41 C37 120.1(3) . .
C69 C42 C53 117.7(3) . .
C69 C42 C35 119.2(3) . .
C53 C42 C35 123.0(3) . .
C25 C43 C53 120.0(3) . .
N22 C44 C35 125.0(2) . .
N22 C44 C51 109.5(2) . .
C35 C44 C51 125.3(2) . .
N22 C45 C37 124.9(2) . .
N22 C45 C59 109.4(2) . .
C37 C45 C59 125.5(2) . .
C34 C46 C65 120.4(3) . .
C33 C47 C54 124.9(2) . .
C33 C47 C48 117.2(2) . .
C54 C47 C48 117.9(2) . .
C65 C48 C68 117.9(3) . .
C65 C48 C47 120.6(2) . .
C68 C48 C47 121.5(3) . .
C32 C49 C57 120.3(3) . .
N20 C50 C40 125.5(2) . .
N20 C50 C63 109.5(2) . .
C40 C50 C63 124.9(2) . .
C59 C51 C44 107.2(2) . .
C64 C52 C32 120.1(3) . .
C42 C53 C43 121.6(3) . .
N21 C54 C47 125.5(2) . .
N21 C54 C60 109.6(2) . .
C47 C54 C60 124.9(2) . .
C60 C55 C39 106.7(2) . .
C57 C56 C64 118.5(2) . .
C57 C56 C40 119.7(3) . .
C64 C56 C40 121.7(3) . .
C49 C57 C56 120.8(3) . .
C62 C58 C36 106.9(2) . .
C51 C59 C45 107.0(2) . .
C55 C60 C54 107.4(2) . .
C34 C61 C68 120.3(3) . .
C58 C62 C33 107.4(2) . .
C70 C63 C50 107.1(2) . .
C52 C64 C56 120.8(3) . .
C48 C65 C46 121.3(3) . .
C31 C66 C73 120.5(3) . .
C25 C67 C69 120.8(3) . .
C61 C68 C48 120.8(3) . .
C42 C69 C67 121.1(3) . .
C63 C70 C38 107.0(3) . .
O71' O71 C76 75.0(10) . .
O71' O71 Zn3 82.1(10) . .
C76 O71 Zn3 154.2(5) . .
O71 O71' C76 73.9(10) . .
O71 O71' Zn3 80.8(10) . .
C76 O71' Zn3 152.1(4) . .
C41 C73 C66 121.2(3) . .
C31 C74 C75 119.5(3) . .
C41 C75 C74 121.4(3) . .
O71 C76 O71 162.8(9) 2_557 .
O71 C76 O71' 31.1(3) 2_557 2_557
O71 C76 O71' 144.6(4) . 2_557
O71 C76 O71' 144.6(4) 2_557 .
O71 C76 O71' 31.1(3) . .
O71' C76 O71' 164.3(9) 2_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O9 2.376(3) .
Gd1 O17 2.4408(18) 6
Gd1 O17 2.4408(18) .
Gd1 O13 2.459(3) .
Gd1 O7 2.4959(17) 8_545
Gd1 O7 2.4959(18) 3
Gd1 O14 2.5249(18) 6
Gd1 O14 2.5249(18) .
Gd1 O8 2.5938(18) 3
Gd1 O8 2.5938(18) 8_545
Gd1 N30 2.837(4) .
Gd1 C29 2.840(3) .
Gd2 O9 2.397(3) .
Gd2 O12 2.4532(18) 5_557
Gd2 O12 2.4532(18) 2_557
Gd2 O11 2.458(3) .
Gd2 O10 2.4852(19) 4_557
Gd2 O10 2.4852(19) 7_547
Gd2 O15 2.5240(18) 2_557
Gd2 O15 2.5240(18) 5_557
Gd2 O16 2.5493(18) 4_557
Gd2 O16 2.5493(18) 7_547
Gd2 N30 2.840(4) .
Gd2 C28 2.850(3) 2_557
Zn3 N21 2.061(2) .
Zn3 N22 2.061(2) .
Zn3 N20 2.068(2) .
Zn3 N19 2.071(2) .
Zn3 O71 2.090(6) .
Zn3 O71' 2.097(6) .
Na4 O27 2.226(3) .
Na4 O15 2.271(2) .
Na4 O14 2.277(2) 2_557
Na4 O8 2.422(2) 7_447
Na4 O16 2.449(2) 8_445
Na4 O9 2.8092(12) 5_557
Na4 Na6 3.6232(15) 7_447
Na4 Gd2 3.6376(10) 5_557
Na4 Gd1 3.6462(10) 5_557
Na5 O12 2.250(2) .
Na5 O12 2.250(2) 6
Na5 O7 2.298(2) 7_446
Na5 O7 2.298(2) 4_456
Na5 O24 2.404(4) .
Na5 O18 2.526(4) .
Na5 Gd2 3.6166(14) 5_557
Na5 Gd1 3.6644(14) 5_556
Na6 O72 2.185(3) .
Na6 O8 2.336(2) 6_545
Na6 O8 2.336(2) .
Na6 O16 2.344(2) 2_557
Na6 O16 2.344(2) 5_547
Na6 Na4 3.6230(15) 4_447
Na6 Na4 3.6230(15) 7_447
Na6 Gd1 3.7909(16) 3_445
Na6 Gd2 3.7918(17) 3_445
O7 C23 1.261(3) .
O7 Na5 2.298(2) 7_446
O7 Gd1 2.4960(17) 3_445
O8 C23 1.270(3) .
O8 Na4 2.422(2) 7_447
O8 Gd1 2.5940(18) 3_445
O9 N30 1.338(4) .
O9 Na4 2.8092(12) 5_557
O9 Na4 2.8092(12) 2_557
O10 C26 1.255(3) .
O10 Gd2 2.4854(19) 7_547
O11 N30 1.256(4) .
O12 C28 1.266(3) .
O12 Gd2 2.4531(18) 5_557
O13 N30 1.268(4) .
O14 C29 1.255(3) .
O14 Na4 2.277(2) 2_557
O15 C28 1.261(3) .
O15 Gd2 2.5241(17) 5_557
O16 C26 1.271(3) .
O16 Na6 2.344(2) 5_547
O16 Na4 2.449(2) 8_545
O16 Gd2 2.5494(18) 7_547
O17 C29 1.266(3) .
N19 C36 1.368(3) .
N19 C33 1.373(3) .
N20 C38 1.368(3) .
N20 C50 1.368(3) .
N21 C54 1.367(3) .
N21 C39 1.368(3) .
N22 C45 1.371(3) .
N22 C44 1.374(3) .
C23 C25 1.497(3) .
C23 Gd1 2.914(2) 3_445
C25 C43 1.370(4) .
C25 C67 1.373(4) .
C26 C31 1.496(3) .
C26 Gd2 2.882(2) 7_547
C28 C32 1.492(3) .
C28 Gd2 2.850(3) 5_557
C29 C34 1.498(3) .
C31 C66 1.359(4) .
C31 C74 1.379(5) .
C32 C49 1.383(4) .
C32 C52 1.393(4) .
C33 C47 1.405(4) .
C33 C62 1.443(4) .
C34 C46 1.375(4) .
C34 C61 1.390(4) .
C35 C44 1.401(4) .
C35 C38 1.403(4) .
C35 C42 1.496(3) .
C36 C40 1.403(4) .
C36 C58 1.452(4) .
C37 C39 1.402(4) .
C37 C45 1.403(4) .
C37 C41 1.498(3) .
C38 C70 1.446(4) .
C39 C55 1.456(4) .
C40 C50 1.410(4) .
C40 C56 1.491(4) .
C41 C73 1.359(4) .
C41 C75 1.374(5) .
C42 C69 1.372(4) .
C42 C53 1.375(4) .
C43 C53 1.391(4) .
C44 C51 1.443(4) .
C45 C59 1.449(4) .
C46 C65 1.387(4) .
C47 C54 1.408(4) .
C47 C48 1.491(4) .
C48 C65 1.386(4) .
C48 C68 1.394(4) .
C49 C57 1.390(4) .
C50 C63 1.448(4) .
C51 C59 1.354(4) .
C52 C64 1.388(4) .
C54 C60 1.442(4) .
C55 C60 1.346(4) .
C56 C57 1.393(4) .
C56 C64 1.392(4) .
C58 C62 1.344(4) .
C61 C68 1.388(4) .
C63 C70 1.349(4) .
C66 C73 1.394(4) .
C67 C69 1.385(5) .
O71 O71' 0.624(5) .
O71 C76 1.162(6) .
O71' C76 1.168(6) .
C74 C75 1.391(5) .
C76 O71 1.162(6) 2_557
C76 O71' 1.168(6) 2_557
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 -0.009 -0.003 -0.001 3851 903 ' '
2 0.000 0.500 0.010 541 114 ' '
3 0.500 0.000 0.851 541 114 ' '
