#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/02/4110278.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_4110278
loop_
_publ_author_name
'Shengchang Xiang'
'Shengmin Hu'
'Tianlu Sheng'
'Ruibiao Fu'
'Xintao Wu'
'Xudong Zhang'
_publ_section_title
;
 A Fan-Shaped Polynuclear Gd6Cu12 Amino Acid Cluster: A "Hollow" and
 Ferromagnetic [Gd6(μ3-OH)8] Octahedral Core Encapsulated by Six [Cu2]
 Glycinato Blade Fragments
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15144
_journal_page_last               15146
_journal_paper_doi               10.1021/ja0760832
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C36 H145 Cl16 Cu12 Gd7 N18 O142'
_chemical_formula_weight         5533.13
_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                   17.640(2)
_cell_length_b                   17.640(2)
_cell_length_c                   45.187(11)
_cell_measurement_temperature    293(2)
_cell_volume                     12177(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            26748
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    4.744
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8073
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.316
_refine_diff_density_min         -2.617
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4925
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+265.9399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                4615
_reflns_number_total             4925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0760832si20071028_110211.cif
_cod_data_source_block           148
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4110278
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 0.335483(9) 0.538307(10) 0.130883(4) 0.01672(4) Uani 1 1 d .
Gd2 Gd 0.0000 0.0000 0.0000 0.2541(15) Uani 1 6 d SD
Cu1 Cu 0.43624(3) 0.50443(3) 0.066106(10) 0.02818(12) Uani 1 1 d .
Cu2 Cu 0.43854(3) 0.40435(3) 0.121739(11) 0.03182(12) Uani 1 1 d .
Cl4 Cl 0.3333 0.6667 0.01097(4) 0.0321(4) Uani 1 3 d S
Cl5 Cl 0.6667 0.3333 0.10109(5) 0.0401(5) Uani 1 3 d S
Cl6 Cl 0.65864(7) 0.62968(8) 0.10924(3) 0.0522(3) Uani 1 1 d .
Cl7 Cl 0.28859(7) 0.36353(8) 0.00624(3) 0.0488(3) Uani 1 1 d .
N1 N 0.4953(2) 0.5900(2) 0.03427(7) 0.0315(9) Uani 1 1 d .
H1A H 0.5386 0.5832 0.0266 0.038 Uiso 1 1 calc R
H1B H 0.4570 0.5813 0.0197 0.038 Uiso 1 1 calc R
N2 N 0.5265(2) 0.4004(3) 0.14758(9) 0.0549(11) Uani 1 1 d .
H2A H 0.5082 0.3447 0.1529 0.066 Uiso 1 1 calc R
H2B H 0.5774 0.4211 0.1378 0.066 Uiso 1 1 calc R
N3 N 0.4515(3) 0.2107(2) 0.05971(10) 0.0528(12) Uani 1 1 d .
C11 C 0.4906(2) 0.6787(2) 0.07575(8) 0.0242(9) Uani 1 1 d .
C12 C 0.5314(3) 0.6784(2) 0.04617(9) 0.0315(11) Uani 1 1 d .
H12A H 0.5212 0.7141 0.0322 0.038 Uiso 1 1 calc R
H12B H 0.5942 0.7043 0.0486 0.038 Uiso 1 1 calc R
C21 C 0.4946(2) 0.5064(2) 0.17191(9) 0.0281(10) Uani 1 1 d .
C22 C 0.5393(3) 0.4534(3) 0.17398(11) 0.0500(12) Uani 1 1 d .
H22A H 0.6015 0.4925 0.1769 0.060 Uiso 1 1 calc R
H22B H 0.5171 0.4152 0.1911 0.060 Uiso 1 1 calc R
C31 C 0.4627(2) 0.3554(2) 0.06301(9) 0.0297(10) Uani 1 1 d .
C32 C 0.4707(3) 0.2913(2) 0.04294(9) 0.0349(11) Uani 1 1 d .
H32A H 0.4300 0.2758 0.0266 0.042 Uiso 1 1 calc R
H32B H 0.5294 0.3183 0.0349 0.042 Uiso 1 1 calc R
O1 O 0.3333 0.6667 0.11519(9) 0.0164(9) Uani 1 3 d S
H1C H 0.3333 0.6667 0.0935 0.020 Uiso 1 3 calc SR
O1W O 0.3313(4) 0.2717(4) 0.14148(16) 0.128(2) Uani 1 1 d .
O2 O 0.20743(13) 0.53977(14) 0.14910(5) 0.0191(6) Uani 1 1 d .
H2C H 0.1554 0.4870 0.1419 0.023 Uiso 1 1 calc R
O2W O 0.2047(6) 0.2796(6) 0.0850(2) 0.1659(11) Uani 1 1 d U
O3 O 0.36570(15) 0.43626(15) 0.09923(6) 0.0259(7) Uani 1 1 d .
H3A H 0.3114 0.3847 0.0927 0.031 Uiso 1 1 calc R
O3W O 0.2618(7) 0.1652(7) 0.0730(3) 0.249(6) Uani 1 1 d U
O4WA O 0.6667 0.3333 0.1974(4) 0.081(5) Uani 0.512(13) 3 d SPD
O4WB O 0.5772(6) 0.2939(8) 0.2105(3) 0.0148(11) Uani 0.163(4) 1 d PDU
O5W O 0.0000 0.0000 0.0532(2) 0.300 Uiso 1 3 d SD
O6W O 0.1206(8) 0.1011(9) 0.0320(3) 0.300 Uiso 1 1 d D
O11 O 0.43817(16) 0.60254(15) 0.08683(6) 0.0267(7) Uani 1 1 d .
O12 O 0.50930(16) 0.74853(15) 0.08751(6) 0.0274(7) Uani 1 1 d .
O21 O 0.44158(15) 0.48960(16) 0.15026(6) 0.0290(7) Uani 1 1 d .
O22 O 0.51150(16) 0.56365(17) 0.19068(6) 0.0310(7) Uani 1 1 d .
O31 O 0.46709(18) 0.42062(17) 0.05002(7) 0.0381(8) Uani 1 1 d .
O32 O 0.45248(19) 0.33794(18) 0.08996(7) 0.0407(8) Uani 1 1 d .
O41 O 0.4022(2) 0.7493(2) 0.00003(8) 0.0487(10) Uani 1 1 d .
O42 O 0.3333 0.6667 0.04236(14) 0.066(2) Uani 1 3 d S
O51 O 0.6847(2) 0.4165(2) 0.11158(11) 0.0674(13) Uani 1 1 d .
O52 O 0.6667 0.3333 0.07007(18) 0.089(3) Uani 1 3 d S
O61 O 0.5900(3) 0.5553(3) 0.09472(12) 0.0935(17) Uani 1 1 d .
O62 O 0.6222(4) 0.6665(4) 0.12721(15) 0.1138(10) Uani 1 1 d U
O63 O 0.7119(5) 0.6069(5) 0.1241(2) 0.1560(11) Uani 1 1 d U
O64 O 0.7068(6) 0.6888(6) 0.08692(19) 0.190(5) Uani 1 1 d .
O71 O 0.3507(2) 0.4276(3) -0.01418(9) 0.0643(12) Uani 1 1 d .
O72 O 0.2977(2) 0.4056(3) 0.03415(9) 0.0686(12) Uani 1 1 d .
O73 O 0.3075(3) 0.2936(3) 0.00843(12) 0.0856(15) Uani 1 1 d .
O74 O 0.2020(3) 0.3322(3) -0.00476(12) 0.0859(16) 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'
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
O2 Gd1 O1 68.95(7) 2_665 .
O2 Gd1 O2 69.53(7) 2_665 15
O1 Gd1 O2 105.97(10) . 15
O2 Gd1 O2 106.98(9) 2_665 .
O1 Gd1 O2 68.49(7) . .
O2 Gd1 O2 69.08(7) 15 .
O2 Gd1 O22 143.72(9) 2_665 14_455
O1 Gd1 O22 138.19(5) . 14_455
O2 Gd1 O22 78.11(8) 15 14_455
O2 Gd1 O22 74.92(7) . 14_455
O2 Gd1 O12 138.82(8) 2_665 3_565
O1 Gd1 O12 75.58(9) . 3_565
O2 Gd1 O12 142.67(9) 15 3_565
O2 Gd1 O12 77.58(9) . 3_565
O22 Gd1 O12 77.45(9) 14_455 3_565
O2 Gd1 O11 74.55(8) 2_665 .
O1 Gd1 O11 72.01(10) . .
O2 Gd1 O11 141.69(8) 15 .
O2 Gd1 O11 136.29(9) . .
O22 Gd1 O11 129.74(8) 14_455 .
O12 Gd1 O11 75.16(9) 3_565 .
O2 Gd1 O3 116.67(7) 2_665 .
O1 Gd1 O3 127.50(11) . .
O2 Gd1 O3 125.37(8) 15 .
O2 Gd1 O3 136.35(7) . .
O22 Gd1 O3 69.88(8) 14_455 .
O12 Gd1 O3 70.35(8) 3_565 .
O11 Gd1 O3 61.51(8) . .
O2 Gd1 O21 74.05(7) 2_665 .
O1 Gd1 O21 140.90(5) . .
O2 Gd1 O21 71.33(8) 15 .
O2 Gd1 O21 136.71(8) . .
O22 Gd1 O21 80.53(7) 14_455 .
O12 Gd1 O21 130.77(8) 3_565 .
O11 Gd1 O21 86.57(9) . .
O3 Gd1 O21 60.81(9) . .
O2 Gd1 Gd1 34.83(5) 2_665 2_665
O1 Gd1 Gd1 34.20(4) . 2_665
O2 Gd1 Gd1 89.09(5) 15 2_665
O2 Gd1 Gd1 88.70(5) . 2_665
O22 Gd1 Gd1 161.94(6) 14_455 2_665
O12 Gd1 Gd1 106.82(5) 3_565 2_665
O11 Gd1 Gd1 67.76(6) . 2_665
O3 Gd1 Gd1 128.18(5) . 2_665
O21 Gd1 Gd1 107.59(5) . 2_665
O2 Gd1 Gd1 89.09(5) 2_665 3_565
O1 Gd1 Gd1 34.20(4) . 3_565
O2 Gd1 Gd1 88.69(5) 15 3_565
O2 Gd1 Gd1 34.37(6) . 3_565
O22 Gd1 Gd1 106.50(5) 14_455 3_565
O12 Gd1 Gd1 71.90(5) 3_565 3_565
O11 Gd1 Gd1 103.84(7) . 3_565
O3 Gd1 Gd1 141.91(6) . 3_565
O21 Gd1 Gd1 157.25(6) . 3_565
Gd1 Gd1 Gd1 60.0 2_665 3_565
O2 Gd1 Gd1 34.62(6) 2_665 15
O1 Gd1 Gd1 88.10(8) . 15
O2 Gd1 Gd1 34.96(6) 15 15
O2 Gd1 Gd1 88.94(5) . 15
O22 Gd1 Gd1 111.17(7) 14_455 15
O12 Gd1 Gd1 161.73(5) 3_565 15
O11 Gd1 Gd1 107.90(5) . 15
O3 Gd1 Gd1 127.36(6) . 15
O21 Gd1 Gd1 67.42(6) . 15
Gd1 Gd1 Gd1 60.031(6) 2_665 15
Gd1 Gd1 Gd1 90.0 3_565 15
O5W Gd2 O5W 180.0 10 .
O5W Gd2 O6W 126.2(3) 10 .
O5W Gd2 O6W 53.8(3) . .
O5W Gd2 O6W 53.8(3) 10 10
O5W Gd2 O6W 126.2(3) . 10
O6W Gd2 O6W 180.0(10) . 10
O5W Gd2 O6W 53.8(3) 10 12
O5W Gd2 O6W 126.2(3) . 12
O6W Gd2 O6W 91.3(5) . 12
O6W Gd2 O6W 88.7(5) 10 12
O5W Gd2 O6W 126.2(3) 10 2
O5W Gd2 O6W 53.8(3) . 2
O6W Gd2 O6W 88.7(5) . 2
O6W Gd2 O6W 91.3(5) 10 2
O6W Gd2 O6W 91.3(5) 12 2
O5W Gd2 O6W 126.2(3) 10 3
O5W Gd2 O6W 53.8(3) . 3
O6W Gd2 O6W 88.7(5) . 3
O6W Gd2 O6W 91.3(5) 10 3
O6W Gd2 O6W 180.0(9) 12 3
O6W Gd2 O6W 88.7(5) 2 3
O5W Gd2 O6W 53.8(3) 10 11
O5W Gd2 O6W 126.2(3) . 11
O6W Gd2 O6W 91.3(5) . 11
O6W Gd2 O6W 88.7(5) 10 11
O6W Gd2 O6W 88.7(5) 12 11
O6W Gd2 O6W 180.0(8) 2 11
O6W Gd2 O6W 91.3(5) 3 11
O3 Cu1 O11 84.29(11) . .
O3 Cu1 O31 98.83(12) . .
O11 Cu1 O31 163.99(12) . .
O3 Cu1 N1 166.85(15) . .
O11 Cu1 N1 84.43(13) . .
O31 Cu1 N1 93.86(14) . .
O3 Cu2 O32 95.14(13) . .
O3 Cu2 O21 83.67(12) . .
O32 Cu2 O21 169.73(11) . .
O3 Cu2 N2 166.71(14) . .
O32 Cu2 N2 94.44(17) . .
O21 Cu2 N2 85.26(15) . .
O3 Cu2 O1W 99.8(2) . .
O32 Cu2 O1W 87.81(19) . .
O21 Cu2 O1W 102.45(19) . .
N2 Cu2 O1W 89.8(2) . .
O42 Cl4 O41 110.07(16) . 2_665
O42 Cl4 O41 110.07(16) . .
O41 Cl4 O41 108.87(16) 2_665 .
O42 Cl4 O41 110.07(16) . 3_565
O41 Cl4 O41 108.87(16) 2_665 3_565
O41 Cl4 O41 108.87(16) . 3_565
O52 Cl5 O51 109.5(2) . 3_665
O52 Cl5 O51 109.5(2) . 2_655
O51 Cl5 O51 109.4(2) 3_665 2_655
O52 Cl5 O51 109.5(2) . .
O51 Cl5 O51 109.4(2) 3_665 .
O51 Cl5 O51 109.4(2) 2_655 .
O63 Cl6 O62 113.5(5) . .
O63 Cl6 O64 108.9(6) . .
O62 Cl6 O64 109.0(6) . .
O63 Cl6 O61 110.4(4) . .
O62 Cl6 O61 108.8(3) . .
O64 Cl6 O61 106.0(4) . .
O74 Cl7 O72 109.2(3) . .
O74 Cl7 O73 110.8(3) . .
O72 Cl7 O73 111.8(3) . .
O74 Cl7 O71 109.0(3) . .
O72 Cl7 O71 108.2(2) . .
O73 Cl7 O71 107.8(3) . .
C12 N1 Cu1 109.3(2) . .
C12 N1 H1A 109.8 . .
Cu1 N1 H1A 109.8 . .
C12 N1 H1B 109.8 . .
Cu1 N1 H1B 109.8 . .
H1A N1 H1B 108.3 . .
C22 N2 Cu2 109.5(3) . .
C22 N2 H2A 109.8 . .
Cu2 N2 H2A 109.8 . .
C22 N2 H2B 109.8 . .
Cu2 N2 H2B 109.8 . .
H2A N2 H2B 108.2 . .
O12 C11 O11 124.8(3) . .
O12 C11 C12 119.7(3) . .
O11 C11 C12 115.5(3) . .
N1 C12 C11 111.9(3) . .
N1 C12 H12A 109.2 . .
C11 C12 H12A 109.2 . .
N1 C12 H12B 109.2 . .
C11 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
O22 C21 O21 124.2(4) . .
O22 C21 C22 118.7(4) . .
O21 C21 C22 117.1(4) . .
N2 C22 C21 112.7(4) . .
N2 C22 H22A 109.0 . .
C21 C22 H22A 109.0 . .
N2 C22 H22B 109.0 . .
C21 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
O32 C31 O31 128.1(4) . .
O32 C31 C32 117.2(4) . .
O31 C31 C32 114.7(4) . .
N3 C32 C31 110.3(4) . .
N3 C32 H32A 109.6 . .
C31 C32 H32A 109.6 . .
N3 C32 H32B 109.6 . .
C31 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
Gd1 O1 Gd1 111.60(8) 3_565 2_665
Gd1 O1 Gd1 111.60(8) 3_565 .
Gd1 O1 Gd1 111.60(8) 2_665 .
Gd1 O1 H1C 107.2 3_565 .
Gd1 O1 H1C 107.2 2_665 .
Gd1 O1 H1C 107.2 . .
Gd1 O2 Gd1 111.12(10) 3_565 14_455
Gd1 O2 Gd1 110.79(8) 3_565 .
Gd1 O2 Gd1 110.17(10) 14_455 .
Gd1 O2 H2C 108.2 3_565 .
Gd1 O2 H2C 108.2 14_455 .
Gd1 O2 H2C 108.2 . .
Cu2 O3 Cu1 105.91(12) . .
Cu2 O3 Gd1 108.31(11) . .
Cu1 O3 Gd1 106.93(11) . .
Cu2 O3 H3A 111.8 . .
Cu1 O3 H3A 111.8 . .
Gd1 O3 H3A 111.8 . .
O4WB O4WA O4WB 105.2(8) 2_655 3_665
O4WB O4WA O4WB 105.2(8) 2_655 .
O4WB O4WA O4WB 105.2(8) 3_665 .
C11 O11 Cu1 115.0(2) . .
C11 O11 Gd1 138.3(2) . .
Cu1 O11 Gd1 106.70(10) . .
C11 O12 Gd1 137.0(2) . 2_665
C21 O21 Cu2 114.6(3) . .
C21 O21 Gd1 138.7(3) . .
Cu2 O21 Gd1 106.68(11) . .
C21 O22 Gd1 137.3(3) . 15
C31 O31 Cu1 127.2(3) . .
C31 O32 Cu2 128.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O2 2.389(3) 2_665
Gd1 O1 2.3911(12) .
Gd1 O2 2.412(3) 15
Gd1 O2 2.416(2) .
Gd1 O22 2.448(3) 14_455
Gd1 O12 2.450(3) 3_565
Gd1 O11 2.545(2) .
Gd1 O3 2.555(3) .
Gd1 O21 2.572(3) .
Gd1 Gd1 3.9552(6) 2_665
Gd1 Gd1 3.9552(6) 3_565
Gd1 Gd1 3.9590(7) 15
Gd2 O5W 2.403(11) 10
Gd2 O5W 2.403(11) .
Gd2 O6W 2.449(11) .
Gd2 O6W 2.449(11) 10
Gd2 O6W 2.449(11) 12
Gd2 O6W 2.449(11) 2
Gd2 O6W 2.449(11) 3
Gd2 O6W 2.449(11) 11
Cu1 O3 1.934(2) .
Cu1 O11 1.953(3) .
Cu1 O31 1.953(3) .
Cu1 N1 1.965(3) .
Cu2 O3 1.930(3) .
Cu2 O32 1.945(3) .
Cu2 O21 1.961(3) .
Cu2 N2 1.970(4) .
Cu2 O1W 2.329(5) .
Cl4 O42 1.419(7) .
Cl4 O41 1.440(3) 2_665
Cl4 O41 1.440(3) .
Cl4 O41 1.440(3) 3_565
Cl5 O52 1.402(8) .
Cl5 O51 1.418(4) 3_665
Cl5 O51 1.418(4) 2_655
Cl5 O51 1.418(4) .
Cl6 O63 1.368(10) .
Cl6 O62 1.383(7) .
Cl6 O64 1.393(8) .
Cl6 O61 1.425(5) .
Cl7 O74 1.428(4) .
Cl7 O72 1.431(4) .
Cl7 O73 1.433(5) .
Cl7 O71 1.445(4) .
N1 C12 1.461(5) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C22 1.462(6) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
N3 C32 1.493(6) .
C11 O12 1.226(5) .
C11 O11 1.292(4) .
C11 C12 1.519(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C21 O22 1.236(5) .
C21 O21 1.282(5) .
C21 C22 1.497(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C31 O32 1.247(5) .
C31 O31 1.258(5) .
C31 C32 1.511(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
O1 Gd1 2.3911(12) 3_565
O1 Gd1 2.3911(12) 2_665
O1 H1C 0.9800 .
O2 Gd1 2.389(3) 3_565
O2 Gd1 2.412(3) 14_455
O2 H2C 0.9800 .
O3 H3A 0.9800 .
O4WA O4WB 1.493(11) 2_655
O4WA O4WB 1.493(11) 3_665
O4WA O4WB 1.493(11) .
O12 Gd1 2.450(3) 2_665
O22 Gd1 2.448(3) 15
