#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324987.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_4324987
loop_
_publ_author_name
'Gui-Lin Zhuang'
'Wen-Xian Chen'
'Hai-Xia Zhao'
'Xiang-Jian Kong'
'La-Sheng Long'
'Rong-Bin Huang'
'Lan-Sun Zheng'
_publ_section_title
;
 Two Three-Dimensional 2p-3d-4f Heterometallic Frameworks Featuring a
 Ln6Cu24Na12 Cluster as a Node
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3843
_journal_page_last               3845
_journal_paper_doi               10.1021/ic200077r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C60 H288 Cl5 Cu24 Gd6 N25 Na12 O207'
_chemical_formula_weight         7594.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   29.5532(4)
_cell_length_b                   29.5532(4)
_cell_length_c                   36.1951(7)
_cell_measurement_temperature    173(2)
_cell_volume                     27377.2(7)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CrysAlis CCD, Oxford Diffraction Ltd.'
_diffrn_measurement_method       'phi and omega 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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            85552
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_T_max  0.4660
_exptl_absorpt_correction_T_min  0.4257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             11328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.703
_refine_diff_density_min         -2.596
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       0.000269(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         11918
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1263P)²+791.1600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2386
_reflns_number_gt                8541
_reflns_number_total             11918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200077r_si_002.cif
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4324987
#BEGIN Tags that were not found in dictionaries:
_platon_complex1_details
;
SQUEEZE removed 5 disordered NO3-, 4 disordered Cl- and
48 disordered water molecules per formula unit. This valueis 
calculated based upon elemental analysis data.
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.920106(11) 0.842443(11) 0.078722(8) 0.01900(7) Uani 1 1 d .
Cu1 Cu 1.00004(2) 0.88591(3) 0.000190(18) 0.01424(16) Uani 1 1 d .
Cu2 Cu 1.03793(2) 0.96179(2) 0.075846(19) 0.01411(16) Uani 1 1 d .
Cu3 Cu 0.80401(5) 0.71788(5) 0.08604(4) 0.0638(4) Uani 1 1 d .
Cu4 Cu 0.83938(5) 0.79080(5) 0.15882(4) 0.0644(4) Uani 1 1 d .
Na1 Na 0.91428(9) 0.71742(9) 0.08623(7) 0.0300(6) Uani 1 1 d .
Na2 Na 0.95039(10) 0.79065(9) 0.16009(7) 0.0314(7) Uani 1 1 d .
Cl1 Cl 1.0000 1.0000 0.0000 0.0627(17) Uani 1 6 d S
N1 N 0.8093(4) 0.8257(3) 0.1914(2) 0.107(4) Uani 1 1 d D
H1A H 0.7775 0.8114 0.1789 0.128 Uiso 1 1 calc R
N2 N 0.7437(5) 0.6884(4) 0.0528(3) 0.124(5) Uani 1 1 d .
H2C H 0.7226 0.6962 0.0674 0.149 Uiso 1 1 calc R
N3 N 0.7729(5) 0.8894(4) 0.0601(4) 0.127(5) Uani 1 1 d .
N4 N 1.0000 1.0000 0.1733(6) 0.095(6) Uani 1 3 d S
C1 C 0.7871(8) 0.7462(5) 0.2223(4) 0.190(7) Uani 1 1 d .
C2 C 0.7863(10) 0.8004(6) 0.2266(3) 0.298(17) Uani 1 1 d D
H2A H 0.7503 0.7941 0.2295 0.358 Uiso 1 1 calc R
H2B H 0.8078 0.8213 0.2478 0.358 Uiso 1 1 calc R
C3 C 0.8077(8) 0.9082(8) 0.1895(6) 0.327(8) Uani 1 1 d .
H3A H 0.7906 0.8980 0.2137 0.490 Uiso 1 1 calc R
H3B H 0.7824 0.9058 0.1710 0.490 Uiso 1 1 calc R
H3C H 0.8369 0.9442 0.1907 0.490 Uiso 1 1 calc R
C4 C 0.8261(8) 0.8754(6) 0.1800(6) 0.246(8) Uani 1 1 d .
H4A H 0.8584 0.8925 0.1956 0.295 Uiso 1 1 calc R
C5 C 0.8550(5) 0.8860(4) 0.1413(3) 0.088(4) Uani 1 1 d .
C6 C 0.7260(8) 0.6165(5) 0.0928(5) 0.178(9) Uani 1 1 d .
C7 C 0.7130(8) 0.6318(6) 0.0571(6) 0.515(10) Uani 1 1 d .
H7A H 0.7207 0.6146 0.0365 0.618 Uiso 1 1 calc R
H7B H 0.6753 0.6204 0.0564 0.618 Uiso 1 1 calc R
C8 C 0.7485(7) 0.7195(7) 0.0248(4) 0.177(10) Uani 1 1 d .
H8A H 0.7609 0.7022 0.0070 0.212 Uiso 1 1 calc R
C9 C 0.7129(7) 0.7279(13) -0.0051(6) 0.34(2) Uani 1 1 d .
H9A H 0.6794 0.6955 -0.0078 0.511 Uiso 1 1 calc R
H9B H 0.7310 0.7374 -0.0290 0.511 Uiso 1 1 calc R
H9C H 0.7068 0.7560 0.0032 0.511 Uiso 1 1 calc R
C10 C 0.8010(4) 0.7718(4) 0.0254(3) 0.071(3) Uani 1 1 d .
O1 O 0.7586(6) 0.7100(5) 0.2380(4) 0.358(5) Uani 1 1 d .
O2 O 0.8061(3) 0.7342(3) 0.1942(2) 0.091(3) Uani 1 1 d .
O3 O 0.86924(18) 0.85320(19) 0.12874(13) 0.0348(13) Uani 1 1 d .
O4 O 0.87206(19) 0.93456(17) 0.12805(14) 0.0370(13) Uani 1 1 d .
O5 O 0.7064(6) 0.5774(5) 0.1059(4) 0.285(8) Uani 1 1 d .
O6 O 0.7682(3) 0.6503(3) 0.1122(2) 0.080(3) Uani 1 1 d .
O7 O 0.83295(18) 0.77855(16) 0.05451(14) 0.0336(13) Uani 1 1 d .
O8 O 0.80854(18) 0.80562(19) 0.00062(13) 0.0352(14) Uani 1 1 d .
O9 O 0.8694(4) 0.7608(3) 0.1193(3) 0.114(4) Uani 1 1 d .
O10 O 0.92486(14) 0.85023(14) 0.01132(10) 0.0146(9) Uani 1 1 d .
O11 O 0.96762(14) 0.93517(14) 0.09590(11) 0.0168(9) Uani 1 1 d .
O12 O 1.00990(14) 0.89224(14) 0.05391(11) 0.0164(10) Uani 1 1 d .
O13 O 0.88303(14) 0.89284(14) 0.05360(11) 0.0147(9) Uani 1 1 d .
O14 O 0.7505(5) 0.8683(5) 0.0189(2) 0.155(6) Uani 1 1 d .
O15 O 0.7766(3) 0.8476(4) 0.0756(4) 0.169(5) Uani 1 1 d .
O16 O 0.7802(3) 0.9398(4) 0.0816(3) 0.111(4) Uani 1 1 d .
O17 O 0.9644(6) 0.9405(5) 0.1733(3) 0.190(6) Uani 1 1 d .
O1W O 1.0008(6) 0.7541(4) 0.1262(4) 0.171(6) Uani 1 1 d .
O2W O 0.9201(5) 0.8252(4) 0.1973(3) 0.147(6) Uani 1 1 d .
O3W O 0.8506(4) 0.6794(3) 0.0508(3) 0.115(4) Uani 1 1 d .
O4W O 0.9025(7) 0.7069(5) 0.1448(4) 0.244(6) Uani 1 1 d .
O5W O 0.9413(2) 0.77729(17) 0.05764(15) 0.0409(14) Uani 1 1 d .
O6W O 0.9777(2) 0.85008(18) 0.12960(13) 0.0380(14) Uani 1 1 d .
O7W O 0.7631(3) 0.7530(4) 0.1209(3) 0.107(3) Uani 1 1 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Na Na 0.0362 0.0249 '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
O13 Gd1 O5W 138.14(16) . .
O13 Gd1 O6W 137.28(15) . .
O5W Gd1 O6W 82.30(18) . .
O13 Gd1 O10 65.84(14) . .
O5W Gd1 O10 74.68(16) . .
O6W Gd1 O10 137.64(16) . .
O13 Gd1 O11 65.86(13) . .
O5W Gd1 O11 137.33(15) . .
O6W Gd1 O11 73.87(15) . .
O10 Gd1 O11 100.00(12) . .
O13 Gd1 O7 73.61(14) . .
O5W Gd1 O7 82.30(17) . .
O6W Gd1 O7 138.65(15) . .
O10 Gd1 O7 72.98(14) . .
O11 Gd1 O7 137.67(16) . .
O13 Gd1 O12 100.28(13) . .
O5W Gd1 O12 74.45(15) . .
O6W Gd1 O12 74.20(15) . .
O10 Gd1 O12 65.66(12) . .
O11 Gd1 O12 65.33(13) . .
O7 Gd1 O12 136.46(15) . .
O13 Gd1 O3 72.85(15) . .
O5W Gd1 O3 138.32(17) . .
O6W Gd1 O3 82.88(18) . .
O10 Gd1 O3 136.68(16) . .
O11 Gd1 O3 73.51(14) . .
O7 Gd1 O3 83.65(16) . .
O12 Gd1 O3 136.89(14) . .
O13 Gd1 O9 124.1(3) . .
O5W Gd1 O9 72.3(3) . .
O6W Gd1 O9 73.0(3) . .
O10 Gd1 O9 129.6(2) . .
O11 Gd1 O9 130.0(2) . .
O7 Gd1 O9 65.8(3) . .
O12 Gd1 O9 135.6(3) . .
O3 Gd1 O9 66.2(3) . .
O13 Gd1 Cu1 33.10(9) . 11_565
O5W Gd1 Cu1 105.79(13) . 11_565
O6W Gd1 Cu1 154.50(11) . 11_565
O10 Gd1 Cu1 33.00(10) . 11_565
O11 Gd1 Cu1 84.59(10) . 11_565
O7 Gd1 Cu1 66.85(11) . 11_565
O12 Gd1 Cu1 84.58(10) . 11_565
O3 Gd1 Cu1 104.25(12) . 11_565
O9 Gd1 Cu1 132.4(2) . 11_565
O13 Gd1 Cu2 32.86(8) . 3_675
O5W Gd1 Cu2 154.99(12) . 3_675
O6W Gd1 Cu2 105.18(12) . 3_675
O10 Gd1 Cu2 84.47(10) . 3_675
O11 Gd1 Cu2 33.27(10) . 3_675
O7 Gd1 Cu2 104.90(12) . 3_675
O12 Gd1 Cu2 84.54(10) . 3_675
O3 Gd1 Cu2 66.69(12) . 3_675
O9 Gd1 Cu2 132.7(3) . 3_675
Cu1 Gd1 Cu2 57.937(17) 11_565 3_675
O13 Gd1 Cu1 84.23(9) . .
O5W Gd1 Cu1 68.99(12) . .
O6W Gd1 Cu1 105.50(12) . .
O10 Gd1 Cu1 32.92(9) . .
O11 Gd1 Cu1 83.78(9) . .
O7 Gd1 Cu1 104.28(12) . .
O12 Gd1 Cu1 32.92(9) . .
O3 Gd1 Cu1 152.69(12) . .
O9 Gd1 Cu1 141.0(3) . .
Cu1 Gd1 Cu1 57.732(15) 11_565 .
Cu2 Gd1 Cu1 85.995(18) 3_675 .
O10 Cu1 O12 94.89(16) 12_655 .
O10 Cu1 O13 85.02(17) 12_655 12_655
O12 Cu1 O13 177.02(16) . 12_655
O10 Cu1 O10 176.88(18) 12_655 .
O12 Cu1 O10 85.53(16) . .
O13 Cu1 O10 94.39(17) 12_655 .
O10 Cu1 O8 89.51(17) 12_655 12_655
O12 Cu1 O8 91.69(17) . 12_655
O13 Cu1 O8 91.28(15) 12_655 12_655
O10 Cu1 O8 93.57(19) . 12_655
O10 Cu1 Gd1 43.02(11) 12_655 12_655
O12 Cu1 Gd1 137.80(11) . 12_655
O13 Cu1 Gd1 42.38(13) 12_655 12_655
O10 Cu1 Gd1 136.67(11) . 12_655
O8 Cu1 Gd1 86.13(12) 12_655 12_655
O10 Cu1 Gd1 138.07(11) 12_655 .
O12 Cu1 Gd1 43.23(10) . .
O13 Cu1 Gd1 136.90(13) 12_655 .
O10 Cu1 Gd1 42.56(11) . .
O8 Cu1 Gd1 89.96(12) 12_655 .
Gd1 Cu1 Gd1 175.96(2) 12_655 .
O13 Cu2 O11 176.83(17) 2_765 .
O13 Cu2 O12 94.95(17) 2_765 .
O11 Cu2 O12 85.50(16) . .
O13 Cu2 O11 85.15(16) 2_765 2_765
O11 Cu2 O11 94.3(2) . 2_765
O12 Cu2 O11 177.41(17) . 2_765
O13 Cu2 O4 90.85(16) 2_765 2_765
O11 Cu2 O4 92.27(16) . 2_765
O12 Cu2 O4 92.03(19) . 2_765
O11 Cu2 O4 90.56(18) 2_765 2_765
O13 Cu2 Gd1 42.28(12) 2_765 2_765
O11 Cu2 Gd1 137.39(12) . 2_765
O12 Cu2 Gd1 137.10(12) . 2_765
O11 Cu2 Gd1 43.24(10) 2_765 2_765
O4 Cu2 Gd1 86.51(13) 2_765 2_765
O13 Cu2 Gd1 138.07(13) 2_765 .
O11 Cu2 Gd1 42.59(12) . .
O12 Cu2 Gd1 43.15(11) . .
O11 Cu2 Gd1 136.78(11) 2_765 .
O4 Cu2 Gd1 89.42(13) 2_765 .
Gd1 Cu2 Gd1 175.93(3) 2_765 .
O7 Cu3 N2 86.1(3) . .
O7 Cu3 O6 171.8(3) . .
N2 Cu3 O6 86.3(4) . .
O7 Cu3 O9 86.0(3) . .
N2 Cu3 O9 170.9(5) . .
O6 Cu3 O9 101.8(3) . .
O7 Cu3 O7W 89.6(3) . .
N2 Cu3 O7W 88.3(5) . .
O6 Cu3 O7W 93.3(3) . .
O9 Cu3 O7W 86.9(4) . .
O7 Cu3 Na1 91.46(17) . .
N2 Cu3 Na1 133.5(5) . .
O6 Cu3 Na1 91.5(3) . .
O9 Cu3 Na1 51.5(3) . .
O7W Cu3 Na1 138.2(2) . .
O3 Cu4 O2 170.9(3) . .
O3 Cu4 N1 87.1(3) . .
O2 Cu4 N1 83.8(4) . .
O3 Cu4 O9 86.1(3) . .
O2 Cu4 O9 103.0(4) . .
N1 Cu4 O9 172.1(4) . .
O3 Cu4 O7W 89.8(3) . .
O2 Cu4 O7W 91.4(3) . .
N1 Cu4 O7W 91.2(4) . .
O9 Cu4 O7W 84.8(4) . .
O3 Cu4 Na2 91.68(17) . .
O2 Cu4 Na2 93.8(3) . .
N1 Cu4 Na2 132.9(3) . .
O9 Cu4 Na2 51.3(3) . .
O7W Cu4 Na2 135.9(3) . .
O5W Na1 O3W 90.7(3) . .
O5W Na1 O4W 130.7(4) . .
O3W Na1 O4W 119.5(5) . .
O5W Na1 O9 82.3(3) . .
O3W Na1 O9 90.2(4) . .
O4W Na1 O9 61.5(5) . .
O5W Na1 O1W 92.7(3) . .
O3W Na1 O1W 169.5(5) . .
O4W Na1 O1W 64.8(5) . .
O9 Na1 O1W 100.1(4) . .
O5W Na1 O1 145.4(3) . 13_665
O3W Na1 O1 86.7(5) . 13_665
O4W Na1 O1 79.0(5) . 13_665
O9 Na1 O1 132.1(3) . 13_665
O1W Na1 O1 84.9(4) . 13_665
O5W Na1 Na2 88.99(18) . .
O3W Na1 Na2 140.3(3) . .
O4W Na1 Na2 42.5(4) . .
O9 Na1 Na2 50.5(2) . .
O1W Na1 Na2 49.7(3) . .
O1 Na1 Na2 114.3(3) 13_665 .
O5W Na1 Cu3 87.1(2) . .
O3W Na1 Cu3 50.7(3) . .
O4W Na1 Cu3 85.0(5) . .
O9 Na1 Cu3 39.6(2) . .
O1W Na1 Cu3 139.4(3) . .
O1 Na1 Cu3 116.6(3) 13_665 .
Na2 Na1 Cu3 89.72(9) . .
O5W Na1 Gd1 37.37(18) . .
O3W Na1 Gd1 94.2(3) . .
O4W Na1 Gd1 98.2(4) . .
O9 Na1 Gd1 45.23(18) . .
O1W Na1 Gd1 94.6(3) . .
O1 Na1 Gd1 177.2(3) 13_665 .
Na2 Na1 Gd1 63.40(6) . .
Cu3 Na1 Gd1 62.24(5) . .
O6W Na2 O2W 90.6(3) . .
O6W Na2 O4W 129.2(4) . .
O2W Na2 O4W 120.2(6) . .
O6W Na2 O1W 92.5(3) . .
O2W Na2 O1W 168.0(5) . .
O4W Na2 O1W 65.8(5) . .
O6W Na2 O9 82.8(2) . .
O2W Na2 O9 89.2(4) . .
O4W Na2 O9 60.5(5) . .
O1W Na2 O9 102.7(4) . .
O6W Na2 O5 143.4(3) . 13_665
O2W Na2 O5 76.4(5) . 13_665
O4W Na2 O5 86.1(5) . 13_665
O1W Na2 O5 94.3(5) . 13_665
O9 Na2 O5 130.2(3) . 13_665
O6W Na2 Na1 89.08(18) . .
O2W Na2 Na1 139.1(3) . .
O4W Na2 Na1 40.7(4) . .
O1W Na2 Na1 52.5(3) . .
O9 Na2 Na1 50.3(3) . .
O5 Na2 Na1 123.1(3) 13_665 .
O6W Na2 Cu4 87.3(2) . .
O2W Na2 Cu4 49.5(3) . .
O4W Na2 Cu4 85.2(5) . .
O1W Na2 Cu4 142.2(3) . .
O9 Na2 Cu4 39.7(3) . .
O5 Na2 Cu4 108.0(4) 13_665 .
Na1 Na2 Cu4 89.64(8) . .
O6W Na2 Gd1 37.95(16) . .
O2W Na2 Gd1 93.4(3) . .
O4W Na2 Gd1 96.5(4) . .
O1W Na2 Gd1 96.2(3) . .
O9 Na2 Gd1 45.08(18) . .
O5 Na2 Gd1 169.3(5) 13_665 .
Na1 Na2 Gd1 63.10(6) . .
Cu4 Na2 Gd1 62.03(5) . .
C4 N1 C2 130.0(14) . .
C4 N1 Cu4 110.8(10) . .
C2 N1 Cu4 117.0(12) . .
C8 N2 C7 131.8(13) . .
C8 N2 Cu3 113.6(9) . .
C7 N2 Cu3 110.6(10) . .
O15 N3 O16 126.1(13) . .
O15 N3 O14 103.0(12) . .
O16 N3 O14 130.2(11) . .
O17 N4 O17 120.000(10) . 2_765
O17 N4 O17 120.000(14) . 3_675
O17 N4 O17 120.000(12) 2_765 3_675
O1 C1 O2 111.0(14) . .
O1 C1 C2 120.9(17) . .
O2 C1 C2 124.6(10) . .
N1 C2 C1 100.9(13) . .
N1 C4 C3 128.8(16) . .
N1 C4 C5 110.5(13) . .
C3 C4 C5 116.6(16) . .
O3 C5 O4 124.9(10) . .
O3 C5 C4 119.9(10) . .
O4 C5 C4 113.8(10) . .
O5 C6 O6 111.0(17) . .
O5 C6 C7 127.9(15) . .
O6 C6 C7 121.0(11) . .
N2 C7 C6 109.6(13) . .
N2 C8 C10 113.0(13) . .
N2 C8 C9 140.0(16) . .
C10 C8 C9 105.0(14) . .
O8 C10 O7 126.4(7) . .
O8 C10 C8 117.9(10) . .
O7 C10 C8 115.5(9) . .
C1 O1 Na1 131.8(14) . 13_665
C1 O2 Cu4 112.7(8) . .
C5 O3 Cu4 110.2(5) . .
C5 O3 Gd1 141.9(5) . .
Cu4 O3 Gd1 107.8(2) . .
C5 O4 Cu2 119.8(6) . 3_675
C6 O5 Na2 132.9(12) . 13_665
C6 O6 Cu3 109.4(8) . .
C10 O7 Cu3 111.7(4) . .
C10 O7 Gd1 140.1(5) . .
Cu3 O7 Gd1 108.0(2) . .
C10 O8 Cu1 120.3(5) . 11_565
Cu3 O9 Cu4 101.0(5) . .
Cu3 O9 Na1 88.9(4) . .
Cu4 O9 Na1 165.0(5) . .
Cu3 O9 Na2 164.7(5) . .
Cu4 O9 Na2 88.9(4) . .
Na1 O9 Na2 79.2(4) . .
Cu3 O9 Gd1 99.7(4) . .
Cu4 O9 Gd1 99.4(4) . .
Na1 O9 Gd1 89.9(3) . .
Na2 O9 Gd1 90.0(3) . .
Cu1 O10 Cu1 118.64(18) 11_565 .
Cu1 O10 Gd1 103.98(17) 11_565 .
Cu1 O10 Gd1 104.53(16) . .
Cu2 O11 Cu2 118.80(19) . 3_675
Cu2 O11 Gd1 104.75(18) . .
Cu2 O11 Gd1 103.50(15) 3_675 .
Cu2 O12 Cu1 117.8(2) . .
Cu2 O12 Gd1 104.03(18) . .
Cu1 O12 Gd1 103.85(15) . .
Cu2 O13 Cu1 118.79(18) 3_675 11_565
Cu2 O13 Gd1 104.86(16) 3_675 .
Cu1 O13 Gd1 104.52(18) 11_565 .
Na2 O1W Na1 77.7(5) . .
Na1 O4W Na2 96.8(6) . .
Na1 O5W Gd1 115.1(3) . .
Na2 O6W Gd1 113.8(2) . .
Cu3 O7W Cu4 86.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O13 2.424(4) .
Gd1 O5W 2.427(6) .
Gd1 O6W 2.440(5) .
Gd1 O10 2.448(4) .
Gd1 O11 2.454(4) .
Gd1 O7 2.471(4) .
Gd1 O12 2.472(4) .
Gd1 O3 2.473(5) .
Gd1 O9 2.571(8) .
Gd1 Cu1 3.4818(7) 11_565
Gd1 Cu2 3.4828(6) 3_675
Gd1 Cu1 3.5037(7) .
Cu1 O10 1.954(4) 12_655
Cu1 O12 1.961(4) .
Cu1 O13 1.964(4) 12_655
Cu1 O10 1.967(4) .
Cu1 O8 2.330(4) 12_655
Cu1 Gd1 3.4818(7) 12_655
Cu2 O13 1.955(4) 2_765
Cu2 O11 1.957(4) .
Cu2 O12 1.959(4) .
Cu2 O11 1.965(4) 2_765
Cu2 O4 2.309(5) 2_765
Cu2 Gd1 3.4828(6) 2_765
Cu3 O7 1.927(5) .
Cu3 N2 1.958(12) .
Cu3 O6 1.972(7) .
Cu3 O9 2.084(10) .
Cu3 O7W 2.319(11) .
Cu3 Na1 3.266(3) .
Cu4 O3 1.933(5) .
Cu4 O2 1.939(7) .
Cu4 N1 2.040(12) .
Cu4 O9 2.099(11) .
Cu4 O7W 2.386(9) .
Cu4 Na2 3.283(3) .
Na1 O5W 1.851(5) .
Na1 O3W 2.081(11) .
Na1 O4W 2.146(15) .
Na1 O9 2.556(12) .
Na1 O1W 2.652(15) .
Na1 O1 2.714(13) 13_665
Na1 Na2 3.265(4) .
Na2 O6W 1.880(5) .
Na2 O2W 2.140(15) .
Na2 O4W 2.221(14) .
Na2 O1W 2.550(16) .
Na2 O9 2.564(11) .
Na2 O5 2.716(13) 13_665
N1 C4 1.359(18) .
N1 C2 1.462(9) .
N2 C8 1.327(19) .
N2 C7 1.457(18) .
N3 O15 1.410(16) .
N3 O16 1.596(18) .
N3 O14 1.626(18) .
N4 O17 1.534(13) .
N4 O17 1.534(13) 2_765
N4 O17 1.534(13) 3_675
C1 O1 1.129(16) .
C1 O2 1.293(17) .
C1 C2 1.62(3) .
C3 C4 1.37(3) .
C4 C5 1.59(2) .
C5 O3 1.318(14) .
C5 O4 1.349(11) .
C6 O5 1.108(17) .
C6 O6 1.342(17) .
C6 C7 1.48(2) .
C8 C10 1.549(17) .
C8 C9 1.61(3) .
C10 O8 1.275(11) .
C10 O7 1.362(12) .
O1 Na1 2.714(13) 13_665
O4 Cu2 2.309(5) 3_675
O5 Na2 2.716(13) 13_665
O8 Cu1 2.330(4) 11_565
O10 Cu1 1.954(4) 11_565
O11 Cu2 1.965(4) 3_675
O13 Cu2 1.955(4) 3_675
O13 Cu1 1.964(4) 11_565
