#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:52:40 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180199 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/95/7109503.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_7109503
loop_
_publ_author_name
'Jun-Liang Liu'
'Yan-Cong Chen'
'Quan-Wen Li'
'Silvia Gomez-Coca'
'Daniel Aravena'
'Eliseo Ruiz'
'Wei-Quan Lin'
'Ji-Dong Leng'
'Ming-Liang Tong'
_publ_section_title
;
 Two 3d-4f nanomagnets formed via a two-step in situ reaction of
 picolinaldehyde
;
_journal_name_full               Chem.Commun.
_journal_page_first              6549
_journal_paper_doi               10.1039/c3cc43200a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C80 H142 Cu12 Gd6 N20 O90'
_chemical_formula_weight         4530.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_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                   32.5859(19)
_cell_length_b                   32.5859(19)
_cell_length_c                   13.4651(16)
_cell_measurement_temperature    150(2)
_cell_volume                     12382.3(18)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT + & SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17381
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    3.980
_exptl_absorpt_correction_T_max  0.6916
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6642
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.718
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0235P)²+500.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                3894
_reflns_number_total             5419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43200a.txt
_cod_data_source_block           1_[Gd6Cu12]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'thombohedral' was replaced with
'rhombohedral' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12382.2(18)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7109503
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
_atom_site_disorder_group
Gd1 Gd 0.032144(18) -0.089386(17) 0.54126(4) 0.06200(19) Uani 1 1 d . .
Cu1 Cu -0.03066(5) -0.18269(5) 0.38142(10) 0.0696(4) Uani 1 1 d . .
Cu2 Cu -0.06976(6) -0.19502(8) 0.60755(12) 0.1012(6) Uani 1 1 d . .
N1 N -0.1030(4) -0.2664(4) 0.5900(10) 0.112(4) Uani 1 1 d U .
N2 N -0.2436(3) -0.2117(4) 0.6149(8) 0.080(3) Uani 1 1 d . .
N3 N 0.0000 0.0000 0.5000 0.053(5) Uani 1 6 d S .
O1 O -0.1010(2) -0.1999(2) 0.4830(5) 0.0588(16) Uani 1 1 d . .
O2 O -0.1730(2) -0.1746(2) 0.4919(5) 0.0611(17) Uani 1 1 d . .
O3 O -0.1804(2) -0.24754(19) 0.5267(5) 0.0505(15) Uani 1 1 d . .
O4 O -0.0458(3) -0.1267(3) 0.5960(6) 0.086(3) Uani 1 1 d . .
H4B H -0.0494 -0.1148 0.6491 0.104 Uiso 1 1 d R .
O5 O -0.0204(2) -0.1194(2) 0.3999(5) 0.0606(17) Uani 1 1 d . .
H5A H -0.0091 -0.1021 0.3486 0.073 Uiso 1 1 d R .
O7 O -0.0141(5) -0.0457(4) 0.5053(9) 0.052(3) Uani 0.50 1 d P .
C1 C -0.0955(6) -0.3007(6) 0.6443(13) 0.137(3) Uani 1 1 d DU .
H1A H -0.0750 -0.2922 0.7001 0.164 Uiso 1 1 calc R .
C2 C -0.1197(6) -0.3451(6) 0.6097(14) 0.137(3) Uani 1 1 d DU .
H2A H -0.1141 -0.3677 0.6422 0.164 Uiso 1 1 calc R .
C3 C -0.1502(6) -0.3611(6) 0.5362(13) 0.137(3) Uani 1 1 d DU .
H3A H -0.1675 -0.3936 0.5180 0.164 Uiso 1 1 calc R .
C4 C -0.1547(6) -0.3271(6) 0.4891(14) 0.137(3) Uani 1 1 d DU .
H4A H -0.1745 -0.3360 0.4321 0.164 Uiso 1 1 calc R .
C5 C -0.1331(6) -0.2815(6) 0.5171(14) 0.137(3) Uani 1 1 d DU .
C6 C -0.1405(4) -0.2442(4) 0.4713(9) 0.068(3) Uani 1 1 d . .
H6A H -0.1488 -0.2512 0.3994 0.081 Uiso 1 1 calc R .
C7 C -0.2016(3) -0.2231(4) 0.4811(9) 0.066(3) Uani 1 1 d . .
H7A H -0.2088 -0.2320 0.4096 0.079 Uiso 1 1 calc R .
C8 C -0.2465(4) -0.2402(4) 0.5408(11) 0.078(3) Uani 1 1 d U .
C9 C -0.2871(4) -0.2833(5) 0.5208(12) 0.100(4) Uani 1 1 d U .
H9A H -0.2876 -0.3029 0.4682 0.120 Uiso 1 1 calc R .
C10 C -0.3257(5) -0.2965(6) 0.5774(15) 0.113(5) Uani 1 1 d U .
H10A H -0.3545 -0.3247 0.5621 0.135 Uiso 1 1 calc R .
C11 C -0.3238(5) -0.2709(6) 0.6531(14) 0.114(5) Uani 1 1 d U .
H11A H -0.3501 -0.2819 0.6966 0.136 Uiso 1 1 calc R .
C12 C -0.2820(5) -0.2260(6) 0.6714(11) 0.101(4) Uani 1 1 d U .
H12A H -0.2817 -0.2064 0.7240 0.121 Uiso 1 1 calc R .
O14 O 0.0141(5) -0.0475(5) 0.7104(12) 0.187(6) Uani 1 1 d . .
H14A H 0.0375 -0.0247 0.7396 0.224 Uiso 1 1 d R .
H14B H -0.0140 -0.0571 0.7302 0.224 Uiso 1 1 d R .
O6 O 0.1278(4) -0.0688(4) 0.7396(6) 0.116(3) Uani 0.313(13) 1 d P 1
H6B H 0.0983 -0.0881 0.7458 0.139 Uiso 0.313(13) 1 d PR 1
H6C H 0.1468 -0.0661 0.7859 0.139 Uiso 0.313(13) 1 d PR 1
N4 N 0.0037(6) -0.1448(7) 0.7653(13) 0.073(9) Uani 0.313(13) 1 d PDU 1
O8 O -0.0381(3) -0.1883(4) 0.7326(7) 0.116(3) Uani 0.313(13) 1 d PD 1
O9 O 0.0419(3) -0.1170(3) 0.6984(6) 0.079(2) Uani 0.313(13) 1 d PD 1
O10 O 0.0223(9) -0.1323(9) 0.8660(17) 0.079(2) Uani 0.313(13) 1 d PDU 1
O6' O 0.1278(4) -0.0688(4) 0.7396(6) 0.116(3) Uani 0.687(13) 1 d PD 2
O8' O -0.0381(3) -0.1883(4) 0.7326(7) 0.116(3) Uani 0.687(13) 1 d P 2
H8'A H -0.0091 -0.1631 0.7453 0.139 Uiso 0.687(13) 1 d PR 2
H8'B H -0.0501 -0.2072 0.7814 0.139 Uiso 0.687(13) 1 d PR 2
O9' O 0.0419(3) -0.1170(3) 0.6984(6) 0.079(2) Uani 0.687(13) 1 d PD 2
C13 C 0.0808(5) -0.1032(8) 0.7637(16) 0.112(7) Uani 0.687(13) 1 d PDU 2
C14 C 0.0713(11) -0.1293(10) 0.8631(19) 0.150(11) Uani 0.687(13) 1 d PU 2
N1W N 0.0452(8) -0.1212(8) 0.2014(12) 0.104(8) Uani 0.50 1 d PDU .
O11 O 0.0462(4) -0.1427(4) 0.2768(10) 0.054(3) Uani 0.50 1 d PDU .
O12 O 0.0382(7) -0.0857(7) 0.2133(12) 0.101(6) Uani 0.50 1 d PDU .
O13 O 0.0530(8) -0.1293(8) 0.1126(14) 0.123(7) Uani 0.50 1 d PDU .
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'
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
O4 Gd1 O5 130.0(3) . 12_556
O4 Gd1 O9 80.6(3) . .
O5 Gd1 O9 80.0(2) 12_556 .
O4 Gd1 O4 141.9(3) . 12_556
O5 Gd1 O4 70.7(2) 12_556 12_556
O9 Gd1 O4 137.5(3) . 12_556
O4 Gd1 O1 142.9(3) . 12_556
O5 Gd1 O1 73.6(2) 12_556 12_556
O9 Gd1 O1 76.1(3) . 12_556
O4 Gd1 O1 66.7(3) 12_556 12_556
O4 Gd1 O5 70.7(2) . .
O5 Gd1 O5 141.5(2) 12_556 .
O9 Gd1 O5 138.4(3) . .
O4 Gd1 O5 76.0(2) 12_556 .
O1 Gd1 O5 110.0(2) 12_556 .
O4 Gd1 O2 75.1(3) . 12_556
O5 Gd1 O2 142.9(2) 12_556 12_556
O9 Gd1 O2 78.3(3) . 12_556
O4 Gd1 O2 107.6(3) 12_556 12_556
O1 Gd1 O2 72.2(2) 12_556 12_556
O5 Gd1 O2 65.9(2) . 12_556
O4 Gd1 O7 92.9(4) . 12_556
O5 Gd1 O7 67.1(3) 12_556 12_556
O9 Gd1 O7 130.6(4) . 12_556
O4 Gd1 O7 63.8(4) 12_556 12_556
O1 Gd1 O7 124.2(3) 12_556 12_556
O5 Gd1 O7 81.4(3) . 12_556
O2 Gd1 O7 147.2(3) 12_556 12_556
O4 Gd1 O7 64.0(4) . .
O5 Gd1 O7 93.1(3) 12_556 .
O9 Gd1 O7 126.8(3) . .
O4 Gd1 O7 85.7(4) 12_556 .
O1 Gd1 O7 151.9(3) 12_556 .
O5 Gd1 O7 65.5(3) . .
O2 Gd1 O7 124.0(3) 12_556 .
O7 Gd1 O7 30.0(4) 12_556 .
O4 Gd1 O14 64.2(4) . .
O5 Gd1 O14 65.8(4) 12_556 .
O9 Gd1 O14 64.6(3) . .
O4 Gd1 O14 124.5(4) 12_556 .
O1 Gd1 O14 126.8(3) 12_556 .
O5 Gd1 O14 123.1(3) . .
O2 Gd1 O14 127.9(4) 12_556 .
O7 Gd1 O14 68.5(4) 12_556 .
O7 Gd1 O14 64.6(4) . .
O4 Gd1 Cu2 157.01(19) . 12_556
O5 Gd1 Cu2 72.98(17) 12_556 12_556
O9 Gd1 Cu2 108.5(2) . 12_556
O4 Gd1 Cu2 34.0(2) 12_556 12_556
O1 Gd1 Cu2 33.24(17) 12_556 12_556
O5 Gd1 Cu2 89.84(16) . 12_556
O2 Gd1 Cu2 85.94(15) 12_556 12_556
O7 Gd1 Cu2 96.3(3) 12_556 12_556
O7 Gd1 Cu2 119.6(3) . 12_556
O14 Gd1 Cu2 138.7(3) . 12_556
O5 Cu1 O2 85.6(3) . 12_556
O5 Cu1 O6' 96.0(4) . 11_556
O2 Cu1 O6' 174.6(4) 12_556 11_556
O5 Cu1 O6 96.0(4) . 11_556
O2 Cu1 O6 174.6(4) 12_556 11_556
O6' Cu1 O6 0.0(7) 11_556 11_556
O5 Cu1 N2 168.4(4) . 12_556
O2 Cu1 N2 83.0(4) 12_556 12_556
O6' Cu1 N2 95.5(5) 11_556 12_556
O6 Cu1 N2 95.5(5) 11_556 12_556
O5 Cu1 Gd1 43.0(2) . .
O2 Cu1 Gd1 43.41(19) 12_556 .
O6' Cu1 Gd1 138.8(3) 11_556 .
O6 Cu1 Gd1 138.8(3) 11_556 .
N2 Cu1 Gd1 125.4(4) 12_556 .
O5 Cu1 Gd1 38.29(19) . 11_556
O2 Cu1 Gd1 92.95(18) 12_556 11_556
O6' Cu1 Gd1 85.2(3) 11_556 11_556
O6 Cu1 Gd1 85.2(3) 11_556 11_556
N2 Cu1 Gd1 144.8(3) 12_556 11_556
Gd1 Cu1 Gd1 64.45(3) . 11_556
O1 Cu2 O8 178.4(4) . .
O1 Cu2 O4 85.4(3) . .
O8 Cu2 O4 93.1(4) . .
O1 Cu2 N1 81.2(4) . .
O8 Cu2 N1 100.3(5) . .
O4 Cu2 N1 166.6(5) . .
O1 Cu2 Gd1 43.2(2) . 11_556
O8 Cu2 Gd1 135.2(4) . 11_556
O4 Cu2 Gd1 42.9(2) . 11_556
N1 Cu2 Gd1 123.7(4) . 11_556
O1 Cu2 Gd1 93.5(2) . .
O8 Cu2 Gd1 85.5(3) . .
O4 Cu2 Gd1 38.7(2) . .
N1 Cu2 Gd1 142.9(3) . .
Gd1 Cu2 Gd1 65.12(4) 11_556 .
C5 N1 C1 118.3(17) . .
C5 N1 Cu2 113.0(10) . .
C1 N1 Cu2 128.6(13) . .
C12 N2 C8 117.1(12) . .
C12 N2 Cu1 129.7(11) . 11_556
C8 N2 Cu1 113.1(8) . 11_556
O7 N3 O7 119.71(11) 12_556 11_556
O7 N3 O7 60.29(11) 12_556 .
O7 N3 O7 60.29(11) 11_556 .
O7 N3 O7 60.29(10) 12_556 2
O7 N3 O7 180.0(8) 11_556 2
O7 N3 O7 119.71(11) . 2
O7 N3 O7 180.0(4) 12_556 3
O7 N3 O7 60.29(10) 11_556 3
O7 N3 O7 119.71(11) . 3
O7 N3 O7 119.71(11) 2 3
O7 N3 O7 119.71(11) 12_556 10_556
O7 N3 O7 119.71(10) 11_556 10_556
O7 N3 O7 180.0(16) . 10_556
O7 N3 O7 60.29(10) 2 10_556
O7 N3 O7 60.29(10) 3 10_556
C6 O1 Cu2 111.3(6) . .
C6 O1 Gd1 131.5(6) . 11_556
Cu2 O1 Gd1 103.5(3) . 11_556
C7 O2 Cu1 112.3(6) . 11_556
C7 O2 Gd1 132.0(6) . 11_556
Cu1 O2 Gd1 103.2(3) 11_556 11_556
C7 O3 C6 113.7(7) . .
Cu2 O4 Gd1 109.4(3) . .
Cu2 O4 Gd1 103.2(3) . 11_556
Gd1 O4 Gd1 104.5(3) . 11_556
Cu2 O4 H4B 112.7 . .
Gd1 O4 H4B 113.2 . .
Gd1 O4 H4B 113.1 11_556 .
Cu1 O5 Gd1 111.1(3) . 11_556
Cu1 O5 Gd1 104.0(3) . .
Gd1 O5 Gd1 102.7(2) 11_556 .
Cu1 O5 H5A 112.8 . .
Gd1 O5 H5A 112.7 11_556 .
Gd1 O5 H5A 112.7 . .
N3 O7 O7 59.86(5) . 12_556
N3 O7 O7 59.86(5) . 11_556
O7 O7 O7 118.9(4) 12_556 11_556
N3 O7 Gd1 134.8(8) . 11_556
O7 O7 Gd1 152.9(12) 12_556 11_556
O7 O7 Gd1 76.8(9) 11_556 11_556
N3 O7 Gd1 131.3(8) . .
O7 O7 Gd1 73.2(8) 12_556 .
O7 O7 Gd1 167.7(9) 11_556 .
Gd1 O7 Gd1 93.2(4) 11_556 .
C2 C1 N1 114.9(16) . .
C2 C1 H1A 122.5 . .
N1 C1 H1A 122.5 . .
C3 C2 C1 127.8(19) . .
C3 C2 H2A 116.1 . .
C1 C2 H2A 116.1 . .
C2 C3 C4 113.6(18) . .
C2 C3 H3A 123.2 . .
C4 C3 H3A 123.2 . .
C5 C4 C3 125(2) . .
C5 C4 H4A 117.7 . .
C3 C4 H4A 117.7 . .
N1 C5 C4 120.6(16) . .
N1 C5 C6 113.9(15) . .
C4 C5 C6 125.5(17) . .
O1 C6 O3 110.5(8) . .
O1 C6 C5 111.1(11) . .
O3 C6 C5 103.3(10) . .
O1 C6 H6A 110.6 . .
O3 C6 H6A 110.6 . .
C5 C6 H6A 110.6 . .
O2 C7 O3 110.8(8) . .
O2 C7 C8 110.0(10) . .
O3 C7 C8 102.4(8) . .
O2 C7 H7A 111.1 . .
O3 C7 H7A 111.1 . .
C8 C7 H7A 111.1 . .
N2 C8 C9 123.2(13) . .
N2 C8 C7 115.0(11) . .
C9 C8 C7 121.8(14) . .
C10 C9 C8 118.7(17) . .
C10 C9 H9A 120.7 . .
C8 C9 H9A 120.7 . .
C11 C10 C9 120.1(17) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.4(15) . .
C10 C11 H11A 119.8 . .
C12 C11 H11A 119.8 . .
N2 C12 C11 120.3(16) . .
N2 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
Gd1 O14 H14A 118.4 . .
Gd1 O14 H14B 121.1 . .
H14A O14 H14B 120.5 . .
Cu1 O6 H6B 119.9 12_556 .
Cu1 O6 H6C 120.1 12_556 .
H6B O6 H6C 120.0 . .
O9 N4 O10 107.5(14) . .
O9 N4 O8 121.2(14) . .
O10 N4 O8 127.5(16) . .
O9 N4 H8'A 107.6 . .
O10 N4 H8'A 133.6 . .
O8 N4 H8'A 16.7 . .
N4 O8 Cu2 124.1(10) . .
N4 O8 H8'A 10.8 . .
Cu2 O8 H8'A 121.6 . .
N4 O8 H8'B 109.7 . .
Cu2 O8 H8'B 124.6 . .
H8'A O8 H8'B 113.7 . .
N4 O9 Gd1 124.0(11) . .
C14 C13 H6B 131.6 . .
O11 N1W O13 125.7(19) . .
O11 N1W O12 117.9(16) . .
O13 N1W O12 116.3(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O4 2.319(8) .
Gd1 O5 2.351(6) 12_556
Gd1 O9 2.382(8) .
Gd1 O4 2.389(8) 12_556
Gd1 O1 2.409(6) 12_556
Gd1 O5 2.417(6) .
Gd1 O2 2.429(6) 12_556
Gd1 O7 2.541(12) 12_556
Gd1 O7 2.585(12) .
Gd1 O14 2.863(15) .
Gd1 Cu2 3.4191(18) 12_556
Cu1 O5 1.933(7) .
Cu1 O2 1.946(7) 12_556
Cu1 O6' 1.960(9) 11_556
Cu1 O6 1.960(9) 11_556
Cu1 N2 1.966(10) 12_556
Cu1 Gd1 3.5401(14) 11_556
Cu2 O1 1.927(7) .
Cu2 O8 1.929(9) .
Cu2 O4 1.961(10) .
Cu2 N1 2.029(13) .
Cu2 Gd1 3.4191(18) 11_556
N1 C5 1.30(2) .
N1 C1 1.455(17) .
N2 C12 1.331(15) .
N2 C8 1.336(16) .
N2 Cu1 1.966(10) 11_556
N3 O7 1.322(11) 12_556
N3 O7 1.322(11) 11_556
N3 O7 1.322(11) .
N3 O7 1.322(11) 2
N3 O7 1.322(11) 3
N3 O7 1.322(11) 10_556
O1 C6 1.382(12) .
O1 Gd1 2.409(6) 11_556
O2 C7 1.382(12) .
O2 Cu1 1.946(7) 11_556
O2 Gd1 2.429(6) 11_556
O3 C7 1.427(11) .
O3 C6 1.454(12) .
O4 Gd1 2.389(8) 11_556
O4 H4B 0.8500 .
O5 Gd1 2.351(6) 11_556
O5 H5A 0.8500 .
O7 O7 1.328(12) 12_556
O7 O7 1.328(12) 11_556
O7 Gd1 2.541(12) 11_556
C1 C2 1.338(13) .
C1 H1A 0.9500 .
C2 C3 1.312(14) .
C2 H2A 0.9500 .
C3 C4 1.345(14) .
C3 H3A 0.9500 .
C4 C5 1.343(15) .
C4 H4A 0.9500 .
C5 C6 1.485(18) .
C6 H6A 1.0000 .
C7 C8 1.512(15) .
C7 H7A 1.0000 .
C8 C9 1.391(17) .
C9 C10 1.34(2) .
C9 H9A 0.9500 .
C10 C11 1.30(2) .
C10 H10A 0.9500 .
C11 C12 1.44(2) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
O14 H14A 0.8502 .
O14 H14B 0.8498 .
O6 Cu1 1.960(9) 12_556
O6 H6B 0.8500 .
O6 H6C 0.8500 .
N4 O9 1.433(14) .
N4 O10 1.458(16) .
N4 O8 1.460(14) .
N4 H8'A 0.5932 .
O8 H8'A 0.9077 .
O8 H8'B 0.8499 .
C13 C14 1.53(3) .
C13 H6B 0.5869 .
N1W O11 1.244(14) .
N1W O13 1.277(15) .
N1W O12 1.296(15) .
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 -0.007 -0.003 -0.001 3833 1461 ' '
