#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:42:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179258 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317807.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_4317807
loop_
_publ_author_name
'M. Ryazanov'
'V. Nikiforov'
'F. Lloret'
'M. Julve'
'N. Kuzmina'
'A. Gleizes'
_publ_section_title
;
 Magnetically Isolated CuIIGdIII Pairs in the Series [Cu(acacen)Gd(pta)3],
 [Cu(acacen)Gd(hfa)3], [Cu(salen)Gd(pta)3], and [Cu(salen)Gd(hfa)3],
 [acacen =N,N'-Ethylenebis(acetylacetoniminate(-)), salen
 =N,N'-Ethylenebis(salicylideniminate(-)), hfa =
 1,1,1,5,5,5-Hexafluoropentane-2,4-dionate(-), pta =
 1,1,1-Trifluoro-5,5-dimethylhexane-2,4-dionate(-)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.1021/ic0110777
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C40 H44 Cu F9 Gd N2 O8'
_chemical_formula_weight         1072.56
_chemical_name_common            '[Cu(salen)Gd(pta)3]'
_chemical_name_systematic
;
  [N,N'-ethylenebis(salicylideniminato)copper(II)]tris(5,5-dimethyl-1,1 
,1-trifluoro-2,4-hexanedionato)gadolinium(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.671(14)
_cell_angle_beta                 100.588(13)
_cell_angle_gamma                103.684(12)
_cell_formula_units_Z            2
_cell_length_a                   9.8616(10)
_cell_length_b                   12.1976(13)
_cell_length_c                   18.419(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.0
_cell_volume                     2112.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  IPDS
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17111
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.152
_exptl_crystal_colour            light_purple
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.336
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                5756
_reflns_number_total             6286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0110777_1.cif
_cod_data_source_block           cusgdp(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4317807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd 0.218548(13) 0.210202(9) 0.226688(6) 0.01207(6) Uani 1 d . . .
Cu Cu 0.19677(4) 0.22450(2) 0.046892(16) 0.01704(9) Uani 1 d . . .
O2 O 0.34666(19) 0.22333(14) 0.12890(9) 0.0163(4) Uani 1 d . . .
O1 O 0.0673(2) 0.13769(14) 0.10372(9) 0.0164(4) Uani 1 d . . .
N2 N 0.3212(3) 0.32315(18) -0.00709(12) 0.0226(5) Uani 1 d . . .
N1 N 0.0614(3) 0.20607(18) -0.04453(12) 0.0212(5) Uani 1 d . . .
C1 C -0.0676(3) 0.0841(2) 0.07595(15) 0.0170(6) Uani 1 d . . .
C2 C -0.1523(3) 0.0294(2) 0.12387(16) 0.0228(6) Uani 1 d . . .
H2 H -0.1150 0.0343 0.1743 0.034 Uiso 1 calc R . .
C3 C -0.2904(3) -0.0317(2) 0.09824(17) 0.0267(7) Uani 1 d . . .
H3 H -0.3447 -0.0663 0.1317 0.040 Uiso 1 calc R . .
C4 C -0.3489(3) -0.0422(2) 0.02350(18) 0.0285(7) Uani 1 d . . .
H4 H -0.4403 -0.0864 0.0063 0.043 Uiso 1 calc R . .
C5 C -0.2703(3) 0.0132(2) -0.02446(17) 0.0264(7) Uani 1 d . . .
H5 H -0.3103 0.0078 -0.0746 0.040 Uiso 1 calc R . .
C6 C -0.1299(3) 0.0788(2) -0.00027(15) 0.0201(6) Uani 1 d . . .
C7 C -0.0627(3) 0.1383(2) -0.05563(15) 0.0229(6) Uani 1 d . . .
H7 H -0.1134 0.1268 -0.1040 0.034 Uiso 1 calc R . .
C8 C 0.4855(3) 0.2503(2) 0.12767(14) 0.0179(6) Uani 1 d . . .
C9 C 0.5792(3) 0.2197(2) 0.18563(15) 0.0200(6) Uani 1 d . . .
H9 H 0.5439 0.1822 0.2245 0.030 Uiso 1 calc R . .
C10 C 0.7236(3) 0.2442(2) 0.18633(17) 0.0268(7) Uani 1 d . . .
H10 H 0.7841 0.2233 0.2258 0.040 Uiso 1 calc R . .
C11 C 0.7798(3) 0.2993(2) 0.12928(18) 0.0302(7) Uani 1 d . . .
H11 H 0.8770 0.3149 0.1299 0.045 Uiso 1 calc R . .
C12 C 0.6899(3) 0.3305(2) 0.07220(17) 0.0280(7) Uani 1 d . . .
H12 H 0.7274 0.3675 0.0338 0.042 Uiso 1 calc R . .
C13 C 0.5419(3) 0.3083(2) 0.06956(15) 0.0218(6) Uani 1 d . . .
C14 C 0.4569(3) 0.3443(2) 0.00690(16) 0.0247(7) Uani 1 d . . .
H14 H 0.5047 0.3868 -0.0264 0.037 Uiso 1 calc R . .
C15 C 0.1210(4) 0.2605(2) -0.10618(15) 0.0280(7) Uani 1 d . . .
H151 H 0.0487 0.2858 -0.1402 0.042 Uiso 1 calc R . .
H152 H 0.1563 0.2077 -0.1330 0.042 Uiso 1 calc R . .
C16 C 0.2413(4) 0.3603(2) -0.07321(16) 0.0303(7) Uani 1 d . . .
H161 H 0.3026 0.3847 -0.1085 0.045 Uiso 1 calc R . .
H162 H 0.2038 0.4230 -0.0603 0.045 Uiso 1 calc R . .
O1A O 0.1546(2) 0.35916(14) 0.15324(9) 0.0166(4) Uani 1 d . . .
O2A O 0.0980(2) 0.30946(14) 0.29154(10) 0.0198(4) Uani 1 d . . .
F1A F 0.1017(3) 0.52170(18) 0.05907(11) 0.0662(8) Uani 1 d . . .
F2A F 0.1887(3) 0.64971(14) 0.14488(11) 0.0503(6) Uani 1 d . . .
F3A F 0.3184(3) 0.55460(19) 0.10816(14) 0.0603(7) Uani 1 d . . .
C1A C 0.1902(3) 0.5465(2) 0.12258(15) 0.0237(7) Uani 1 d . . .
C2A C 0.1572(3) 0.4567(2) 0.17797(14) 0.0157(6) Uani 1 d . . .
C3A C 0.1328(3) 0.4900(2) 0.24486(15) 0.0190(6) Uani 1 d . . .
H3A H 0.1386 0.5660 0.2548 0.028 Uiso 1 calc R . .
C4A C 0.0991(3) 0.4125(2) 0.29904(15) 0.0167(6) Uani 1 d . . .
C5A C 0.0603(3) 0.4490(2) 0.37070(15) 0.0193(6) Uani 1 d . . .
C15A C 0.1654(4) 0.4183(3) 0.43423(17) 0.0336(8) Uani 1 d . . .
H11A H 0.1609 0.3390 0.4297 0.050 Uiso 1 calc R . .
H12A H 0.1415 0.4359 0.4805 0.050 Uiso 1 calc R . .
H13A H 0.2600 0.4608 0.4325 0.050 Uiso 1 calc R . .
C25A C -0.0898(3) 0.3806(2) 0.37353(17) 0.0278(7) Uani 1 d . . .
H21A H -0.0935 0.3014 0.3693 0.042 Uiso 1 calc R . .
H22A H -0.1561 0.3992 0.3334 0.042 Uiso 1 calc R . .
H23A H -0.1141 0.3983 0.4197 0.042 Uiso 1 calc R . .
C35A C 0.06593(7) 0.57495(5) 0.37773(4) 0.0311(7) Uani 1 d . . .
H31A H 0.0405 0.5922 0.4237 0.047 Uiso 1 calc R . .
H32A H 0.0004 0.5938 0.3373 0.047 Uiso 1 calc R . .
H33A H 0.1605 0.6181 0.3766 0.047 Uiso 1 calc R . .
O1B O 0.40496(7) 0.37236(5) 0.25539(4) 0.0177(4) Uani 1 d R . .
O2B O 0.34340(7) 0.20266(5) 0.34809(4) 0.0186(4) Uani 1 d R . .
F1B F 0.69210(7) 0.57394(5) 0.35681(4) 0.0294(4) Uani 1 d R . .
F2B F 0.51326(7) 0.60413(5) 0.28170(4) 0.0387(5) Uani 1 d R . .
F3B F 0.65675(7) 0.52057(5) 0.24237(4) 0.0378(5) Uani 1 d R . .
C1B C 0.59103(7) 0.52865(5) 0.29847(4) 0.0213(6) Uani 1 d R . .
C2B C 0.49677(7) 0.41390(5) 0.31193(4) 0.0156(6) Uani 1 d R . .
C3B C 0.52162(7) 0.37050(5) 0.37947(4) 0.0190(6) Uani 1 d R . .
H3B H 0.5928 0.4124 0.4165 0.028 Uiso 1 calc R . .
C4B C 0.4422(3) 0.2634(2) 0.39510(14) 0.0169(6) Uani 1 d . . .
C5B C 0.4793(3) 0.2177(2) 0.47112(15) 0.0204(6) Uani 1 d . . .
C15B C 0.4700(4) 0.3019(3) 0.53164(16) 0.0353(8) Uani 1 d . . .
H11B H 0.4935 0.2729 0.5793 0.053 Uiso 1 calc R . .
H12B H 0.3750 0.3124 0.5246 0.053 Uiso 1 calc R . .
H13B H 0.5355 0.3731 0.5288 0.053 Uiso 1 calc R . .
C25B C 0.3748(4) 0.1059(2) 0.47710(17) 0.0325(8) Uani 1 d . . .
H21B H 0.3990 0.0780 0.5251 0.049 Uiso 1 calc R . .
H22B H 0.3793 0.0520 0.4397 0.049 Uiso 1 calc R . .
H23B H 0.2802 0.1170 0.4703 0.049 Uiso 1 calc R . .
C35B C 0.6296(4) 0.2006(3) 0.48134(18) 0.0338(8) Uani 1 d . . .
H31B H 0.6542 0.1721 0.5291 0.051 Uiso 1 calc R . .
H32B H 0.6951 0.2715 0.4778 0.051 Uiso 1 calc R . .
H33B H 0.6340 0.1474 0.4436 0.051 Uiso 1 calc R . .
O1C O 0.2935(2) 0.03968(14) 0.22535(10) 0.0185(4) Uani 1 d . . .
O2C O 0.0597(2) 0.06952(13) 0.27848(10) 0.0172(4) Uani 1 d . . .
F1C F 0.4052(2) -0.13422(15) 0.19694(10) 0.0410(5) Uani 1 d . . .
F2C F 0.3489(2) -0.21580(14) 0.29297(11) 0.0403(5) Uani 1 d . . .
F3C F 0.5061(2) -0.05891(17) 0.30488(14) 0.0541(6) Uani 1 d . . .
C1C C 0.3814(3) -0.1148(2) 0.26412(16) 0.0269(7) Uani 1 d . . .
C2C C 0.2707(3) -0.0471(2) 0.26286(14) 0.0174(6) Uani 1 d . . .
C3C C 0.1632(3) -0.0833(2) 0.30198(15) 0.0214(6) Uani 1 d . . .
H3C H 0.1584 -0.1508 0.3255 0.032 Uiso 1 calc R . .
C4C C 0.0603(3) -0.0222(2) 0.30782(13) 0.0164(6) Uani 1 d . . .
C5C C -0.0594(3) -0.0692(2) 0.35022(15) 0.0193(6) Uani 1 d . . .
C15C C -0.1711(4) -0.1612(3) 0.29923(17) 0.0340(8) Uani 1 d . . .
H11C H -0.2473 -0.1929 0.3243 0.051 Uiso 1 calc R . .
H12C H -0.1278 -0.2197 0.2866 0.051 Uiso 1 calc R . .
H13C H -0.2079 -0.1286 0.2550 0.051 Uiso 1 calc R . .
C25C C -0.1270(4) 0.0248(2) 0.36896(18) 0.0298(7) Uani 1 d . . .
H21C H -0.2016 -0.0050 0.3955 0.045 Uiso 1 calc R . .
H22C H -0.1657 0.0550 0.3241 0.045 Uiso 1 calc R . .
H23C H -0.0562 0.0836 0.3991 0.045 Uiso 1 calc R . .
C35C C -0.0037(4) -0.1210(3) 0.42125(16) 0.0295(7) Uani 1 d . . .
H31C H -0.0807 -0.1500 0.4464 0.044 Uiso 1 calc R . .
H32C H 0.0675 -0.0641 0.4528 0.044 Uiso 1 calc R . .
H33C H 0.0371 -0.1813 0.4093 0.044 Uiso 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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O1B Gd O2A 84.26(5) . . ?
O1B Gd O2B 71.0 . . ?
O2A Gd O2B 80.57(5) . . ?
O1B Gd O1C 114.09(5) . . ?
O2A Gd O1C 141.92(6) . . ?
O2B Gd O1C 75.23(5) . . ?
O1B Gd O2 73.72(4) . . ?
O2A Gd O2 142.94(6) . . ?
O2B Gd O2 117.98(5) . . ?
O1C Gd O2 75.07(6) . . ?
O1B Gd O2C 143.74(5) . . ?
O2A Gd O2C 74.83(6) . . ?
O2B Gd O2C 76.55(5) . . ?
O1C Gd O2C 71.26(6) . . ?
O2 Gd O2C 138.03(6) . . ?
O1B Gd O1A 71.79(4) . . ?
O2A Gd O1A 70.73(6) . . ?
O2B Gd O1A 134.58(4) . . ?
O1C Gd O1A 145.26(6) . . ?
O2 Gd O1A 74.18(6) . . ?
O2C Gd O1A 125.61(7) . . ?
O1B Gd O1 128.58(4) . . ?
O2A Gd O1 109.49(7) . . ?
O2B Gd O1 157.71(4) . . ?
O1C Gd O1 85.54(6) . . ?
O2 Gd O1 66.13(6) . . ?
O2C Gd O1 86.76(6) . . ?
O1A Gd O1 67.44(6) . . ?
O1B Gd Cu 94.18(2) . . ?
O2A Gd Cu 121.41(5) . . ?
O2B Gd Cu 152.94(2) . . ?
O1C Gd Cu 91.53(4) . . ?
O2 Gd Cu 34.96(5) . . ?
O2C Gd Cu 121.97(4) . . ?
O1A Gd Cu 53.77(4) . . ?
O1 Gd Cu 35.77(4) . . ?
O2 Cu N1 169.13(9) . . ?
O2 Cu N2 93.31(9) . . ?
N1 Cu N2 84.32(10) . . ?
O2 Cu O1 87.46(7) . . ?
N1 Cu O1 95.85(9) . . ?
N2 Cu O1 174.83(9) . . ?
O2 Cu Gd 45.23(5) . . ?
N1 Cu Gd 142.06(7) . . ?
N2 Cu Gd 129.16(7) . . ?
O1 Cu Gd 49.08(5) . . ?
C8 O2 Cu 125.85(16) . . ?
C8 O2 Gd 132.55(15) . . ?
Cu O2 Gd 99.81(8) . . ?
C1 O1 Cu 124.51(16) . . ?
C1 O1 Gd 138.39(16) . . ?
Cu O1 Gd 95.15(7) . . ?
C14 N2 C16 122.6(2) . . ?
C14 N2 Cu 125.4(2) . . ?
C16 N2 Cu 111.5(2) . . ?
C7 N1 C15 121.1(2) . . ?
C7 N1 Cu 124.36(19) . . ?
C15 N1 Cu 113.65(19) . . ?
O1 C1 C2 118.7(2) . . ?
O1 C1 C6 123.6(2) . . ?
C2 C1 C6 117.7(2) . . ?
C3 C2 C1 121.6(3) . . ?
C2 C3 C4 120.9(3) . . ?
C5 C4 C3 118.9(3) . . ?
C4 C5 C6 121.9(3) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 116.2(3) . . ?
C1 C6 C7 124.9(2) . . ?
N1 C7 C6 125.9(2) . . ?
O2 C8 C9 118.9(2) . . ?
O2 C8 C13 122.7(3) . . ?
C9 C8 C13 118.4(3) . . ?
C10 C9 C8 121.0(3) . . ?
C9 C10 C11 121.1(3) . . ?
C12 C11 C10 118.8(3) . . ?
C11 C12 C13 122.1(3) . . ?
C12 C13 C8 118.6(3) . . ?
C12 C13 C14 117.6(3) . . ?
C8 C13 C14 123.8(3) . . ?
N2 C14 C13 125.6(2) . . ?
N1 C15 C16 107.1(2) . . ?
N2 C16 C15 107.2(2) . . ?
C2A O1A Gd 125.43(16) . . ?
C4A O2A Gd 133.58(17) . . ?
F1A C1A F3A 106.2(3) . . ?
F1A C1A F2A 107.1(3) . . ?
F3A C1A F2A 105.7(2) . . ?
F1A C1A C2A 111.9(2) . . ?
F3A C1A C2A 110.7(2) . . ?
F2A C1A C2A 114.7(2) . . ?
O1A C2A C3A 129.3(2) . . ?
O1A C2A C1A 112.4(2) . . ?
C3A C2A C1A 118.2(2) . . ?
C2A C3A C4A 122.2(2) . . ?
O2A C4A C3A 122.6(2) . . ?
O2A C4A C5A 115.7(2) . . ?
C3A C4A C5A 121.6(2) . . ?
C15A C5A C35A 109.9(2) . . ?
C15A C5A C25A 109.2(2) . . ?
C35A C5A C25A 109.3(2) . . ?
C15A C5A C4A 106.7(2) . . ?
C35A C5A C4A 113.68(19) . . ?
C25A C5A C4A 107.9(2) . . ?
C2B O1B Gd 135.7 . . ?
C4B O2B Gd 139.56(12) . . ?
F3B C1B F2B 107.2 . . ?
F3B C1B F1B 106.7 . . ?
F2B C1B F1B 106.5 . . ?
F3B C1B C2B 111.5 . . ?
F2B C1B C2B 110.8 . . ?
F1B C1B C2B 113.8 . . ?
O1B C2B C3B 129.0 . . ?
O1B C2B C1B 112.1 . . ?
C3B C2B C1B 118.9 . . ?
C2B C3B C4B 121.99(11) . . ?
O2B C4B C3B 122.5(2) . . ?
O2B C4B C5B 118.2(2) . . ?
C3B C4B C5B 119.3(2) . . ?
C25B C5B C35B 109.8(3) . . ?
C25B C5B C4B 110.1(2) . . ?
C35B C5B C4B 108.7(2) . . ?
C25B C5B C15B 108.3(3) . . ?
C35B C5B C15B 110.1(3) . . ?
C4B C5B C15B 109.8(2) . . ?
C2C O1C Gd 132.12(17) . . ?
C4C O2C Gd 137.77(19) . . ?
F1C C1C F3C 106.7(3) . . ?
F1C C1C F2C 106.4(2) . . ?
F3C C1C F2C 106.0(3) . . ?
F1C C1C C2C 112.4(2) . . ?
F3C C1C C2C 110.6(2) . . ?
F2C C1C C2C 114.3(3) . . ?
O1C C2C C3C 128.6(3) . . ?
O1C C2C C1C 112.8(2) . . ?
C3C C2C C1C 118.6(2) . . ?
C2C C3C C4C 122.8(2) . . ?
O2C C4C C3C 122.7(2) . . ?
O2C C4C C5C 117.1(3) . . ?
C3C C4C C5C 120.1(2) . . ?
C25C C5C C35C 109.5(2) . . ?
C25C C5C C4C 109.8(2) . . ?
C35C C5C C4C 111.3(2) . . ?
C25C C5C C15C 109.6(3) . . ?
C35C C5C C15C 109.2(2) . . ?
C4C C5C C15C 107.4(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd O1B 2.3386 . ?
Gd O2A 2.3398(19) . ?
Gd O2B 2.3602 . ?
Gd O1C 2.3675(18) . ?
Gd O2 2.3692(18) . ?
Gd O2C 2.3712(17) . ?
Gd O1A 2.4116(18) . ?
Gd O1 2.4949(17) . ?
Gd Cu 3.2883(5) . ?
Cu O2 1.9123(19) . ?
Cu N1 1.921(2) . ?
Cu N2 1.929(2) . ?
Cu O1 1.9299(18) . ?
O2 C8 1.335(3) . ?
O1 C1 1.338(3) . ?
N2 C14 1.277(4) . ?
N2 C16 1.462(4) . ?
N1 C7 1.284(4) . ?
N1 C15 1.468(4) . ?
C1 C2 1.393(4) . ?
C1 C6 1.419(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.363(5) . ?
C5 C6 1.413(4) . ?
C6 C7 1.430(4) . ?
C8 C9 1.394(4) . ?
C8 C13 1.416(4) . ?
C9 C10 1.382(4) . ?
C10 C11 1.385(4) . ?
C11 C12 1.364(5) . ?
C12 C13 1.412(4) . ?
C13 C14 1.435(4) . ?
C15 C16 1.514(4) . ?
O1A C2A 1.262(3) . ?
O2A C4A 1.260(3) . ?
F1A C1A 1.309(3) . ?
F2A C1A 1.324(3) . ?
F3A C1A 1.321(4) . ?
C1A C2A 1.525(4) . ?
C2A C3A 1.372(4) . ?
C3A C4A 1.412(4) . ?
C4A C5A 1.529(4) . ?
C5A C15A 1.527(4) . ?
C5A C35A 1.528(3) . ?
C5A C25A 1.528(4) . ?
O1B C2B 1.2590 . ?
O2B C4B 1.257(3) . ?
F1B C1B 1.3361 . ?
F2B C1B 1.3360 . ?
F3B C1B 1.3309 . ?
C1B C2B 1.5368 . ?
C2B C3B 1.3611 . ?
C3B C4B 1.418(3) . ?
C4B C5B 1.527(4) . ?
C5B C25B 1.522(4) . ?
C5B C35B 1.523(5) . ?
C5B C15B 1.537(4) . ?
O1C C2C 1.269(3) . ?
O2C C4C 1.249(3) . ?
F1C C1C 1.330(3) . ?
F2C C1C 1.340(3) . ?
F3C C1C 1.339(4) . ?
C1C C2C 1.514(4) . ?
C2C C3C 1.380(4) . ?
C3C C4C 1.412(4) . ?
C4C C5C 1.537(4) . ?
C5C C25C 1.521(4) . ?
C5C C35C 1.527(4) . ?
C5C C15C 1.538(4) . ?
