#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306578.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_4306578
loop_
_publ_author_name
'Rafael Calvo'
'Raul E. Rapp'
'Edson Chagas'
'Rosana P. Sartoris'
'Ricardo Baggio'
'María T. Garland'
'Mireille Perec'
_publ_section_title
;
1-D Polymers with Alternate Cu2 and Ln2 Units (Ln = Gd, Er, Y) and
Carboxylate Linkages
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10389
_journal_page_last               10397
_journal_paper_doi               10.1021/ic8014089
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C40 H58 Cu2 Gd2 O24. 3(H2 O)'
_chemical_formula_sum            'C40 H64 Cu2 Gd2 O27'
_chemical_formula_weight         1418.49
_chemical_name_systematic
; 
 Gadolinium Copper Crotonate, hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-05-17 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.189(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9272(17)
_cell_length_b                   22.089(3)
_cell_length_c                   19.918(2)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      4.78
_cell_volume                     5853.8(12)
_computing_cell_refinement       'SMART-NT V5.624 (Bruker, 2001)'
_computing_data_collection       'SMART-NT V5.624 (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT V6.02a (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL/PC(Sheldrick,1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  '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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33748
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    3.030
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT_NT (Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         13054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0420
_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)+(0.0700P)²+19.7100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                10964
_reflns_number_total             13054
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic8014089_si_001_2.cif
_cod_data_source_block           GdCuCrot
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (31 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_database_code               4306578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_assembly
_atom_site_disorder_group
Gd1 Gd 0.843258(19) 0.782353(12) 0.670649(13) 0.02891(9) Uani 1 1 d . . .
Gd2 Gd 1.024830(19) 0.664894(12) 0.594806(13) 0.02796(9) Uani 1 1 d . . .
Cu1 Cu 0.36177(5) 0.68806(3) 0.65395(4) 0.03221(16) Uani 1 1 d . . .
Cu2 Cu 0.51360(5) 0.74203(3) 0.62399(4) 0.03351(16) Uani 1 1 d . . .
O1A O 0.3053(3) 0.77098(18) 0.6427(2) 0.0409(10) Uani 1 1 d . . .
O2A O 0.4320(3) 0.8139(2) 0.6139(2) 0.0464(11) Uani 1 1 d . . .
C1A C 0.3486(4) 0.8166(3) 0.6263(3) 0.0340(12) Uani 1 1 d . . .
C2A C 0.3005(5) 0.8748(3) 0.6249(3) 0.0461(15) Uani 1 1 d . . .
H2A H 0.2375 0.8759 0.6321 0.055 Uiso 1 1 calc R . .
C3A C 0.3403(7) 0.9258(4) 0.6143(5) 0.072(2) Uani 1 1 d . . .
H3A H 0.4022 0.9243 0.6054 0.086 Uiso 1 1 calc R . .
C4A C 0.2931(9) 0.9877(4) 0.6153(6) 0.109(4) Uani 1 1 d . . .
H4A1 H 0.2239 0.9828 0.6136 0.164 Uiso 1 1 calc R . .
H4A2 H 0.2970 1.0107 0.5753 0.164 Uiso 1 1 calc R . .
H4A3 H 0.3284 1.0086 0.6576 0.164 Uiso 1 1 calc R . .
O1B O 0.4345(3) 0.7053(2) 0.7513(2) 0.0442(10) Uani 1 1 d . . .
O2B O 0.5561(3) 0.7581(2) 0.7259(2) 0.0435(10) Uani 1 1 d . . .
C1B C 0.5111(4) 0.7388(3) 0.7687(3) 0.0371(13) Uani 1 1 d . . .
C2B C 0.5488(4) 0.7548(3) 0.8440(3) 0.0471(16) Uani 1 1 d . . .
H2B H 0.5394 0.7271 0.8766 0.057 Uiso 1 1 calc R . .
C3B C 0.5952(5) 0.8064(4) 0.8677(4) 0.0521(17) Uani 1 1 d . . .
H3B H 0.6105 0.8318 0.8352 0.062 Uiso 1 1 calc R . .
C4B C 0.6240(6) 0.8264(4) 0.9406(4) 0.074(3) Uani 1 1 d . . .
H4B1 H 0.6080 0.7954 0.9694 0.111 Uiso 1 1 calc R . .
H4B2 H 0.5880 0.8627 0.9443 0.111 Uiso 1 1 calc R . .
H4B3 H 0.6949 0.8343 0.9563 0.111 Uiso 1 1 calc R . .
O1C O 0.4437(3) 0.61551(19) 0.6597(3) 0.0498(11) Uani 1 1 d . . .
O2C O 0.5765(3) 0.66166(19) 0.6422(2) 0.0459(11) Uani 1 1 d . . .
C1C C 0.5318(4) 0.6153(3) 0.6562(3) 0.0405(14) Uani 1 1 d . . .
C2C C 0.5890(5) 0.5584(3) 0.6690(4) 0.0517(17) Uani 1 1 d . . .
H2C H 0.6568 0.5596 0.6717 0.062 Uiso 1 1 calc R . .
C3C C 0.5495(7) 0.5064(4) 0.6766(4) 0.069(2) Uani 1 1 d . . .
H3C H 0.4818 0.5064 0.6742 0.082 Uiso 1 1 calc R . .
C4C C 0.6022(9) 0.4468(4) 0.6890(6) 0.104(4) Uani 1 1 d . . .
H4C1 H 0.5775 0.4218 0.6481 0.155 Uiso 1 1 calc R . .
H4C2 H 0.5898 0.4273 0.7287 0.155 Uiso 1 1 calc R . .
H4C3 H 0.6731 0.4531 0.6981 0.155 Uiso 1 1 calc R . .
O1D O 0.3142(3) 0.6781(2) 0.5524(2) 0.0434(10) Uani 1 1 d . . .
O2D O 0.4437(3) 0.7200(2) 0.5261(2) 0.0454(11) Uani 1 1 d . . .
C1D C 0.3590(4) 0.6957(3) 0.5091(3) 0.0386(13) Uani 1 1 d . . .
C2D C 0.3048(5) 0.6852(3) 0.4349(3) 0.0520(17) Uani 1 1 d . . .
H2D H 0.2507 0.6586 0.4249 0.062 Uiso 1 1 calc R . .
C3D C 0.3259(6) 0.7100(4) 0.3825(4) 0.062(2) Uani 1 1 d . . .
H3D H 0.3811 0.7358 0.3926 0.074 Uiso 1 1 calc R . .
C4D C 0.2691(7) 0.7007(5) 0.3059(4) 0.080(3) Uani 1 1 d . . .
H4D1 H 0.2163 0.6717 0.3020 0.121 Uiso 1 1 calc R . .
H4D2 H 0.3142 0.6859 0.2814 0.121 Uiso 1 1 calc R . .
H4D3 H 0.2405 0.7384 0.2857 0.121 Uiso 1 1 calc R . .
O1E O 0.9586(3) 0.57374(19) 0.5252(2) 0.0434(10) Uani 1 1 d . . .
O2E O 0.8747(3) 0.60903(18) 0.5931(2) 0.0418(10) Uani 1 1 d . . .
C1E C 0.8830(4) 0.5713(3) 0.5466(3) 0.0383(13) Uani 1 1 d . . .
C2E C 0.8052(5) 0.5236(3) 0.5183(4) 0.0536(17) Uani 1 1 d . . .
H2E H 0.8197 0.4935 0.4902 0.064 Uiso 1 1 calc R . .
C3E C 0.7222(5) 0.5217(4) 0.5301(4) 0.062(2) Uani 1 1 d . . .
H3E H 0.7087 0.5511 0.5596 0.074 Uiso 1 1 calc R . .
C4E C 0.6422(7) 0.4752(5) 0.4999(6) 0.101(3) Uani 1 1 d . . .
H4E1 H 0.6674 0.4458 0.4739 0.151 Uiso 1 1 calc R . .
H4E2 H 0.5841 0.4947 0.4692 0.151 Uiso 1 1 calc R . .
H4E3 H 0.6241 0.4555 0.5374 0.151 Uiso 1 1 calc R . .
O1F O 1.2173(3) 0.65108(18) 0.6634(2) 0.0349(9) Uani 1 1 d . . .
O2F O 1.1082(3) 0.58161(18) 0.6674(2) 0.0419(10) Uani 1 1 d . . .
C1F C 1.1978(4) 0.5994(3) 0.6831(3) 0.0315(12) Uani 1 1 d . . .
C2F C 1.2777(5) 0.5617(3) 0.7268(3) 0.0433(14) Uani 1 1 d . . .
H2F H 1.3426 0.5772 0.7406 0.052 Uiso 1 1 calc R . .
C3F C 1.2631(5) 0.5071(3) 0.7477(4) 0.0568(19) Uani 1 1 d . . .
H3F H 1.1970 0.4936 0.7359 0.068 Uiso 1 1 calc R . .
C4F C 1.3426(7) 0.4639(4) 0.7887(5) 0.084(3) Uani 1 1 d . . .
H4F1 H 1.4078 0.4812 0.7948 0.126 Uiso 1 1 calc R . .
H4F2 H 1.3372 0.4264 0.7635 0.126 Uiso 1 1 calc R . .
H4F3 H 1.3332 0.4566 0.8338 0.126 Uiso 1 1 calc R . .
O1G O 0.8764(3) 0.74361(18) 0.56919(19) 0.0338(8) Uani 1 1 d . . .
O2G O 0.9207(3) 0.70422(19) 0.4825(2) 0.0421(10) Uani 1 1 d . . .
C1G C 0.8729(4) 0.7437(3) 0.5045(3) 0.0336(12) Uani 1 1 d . . .
C2G C 0.8146(5) 0.7907(3) 0.4575(3) 0.0434(15) Uani 1 1 d . . .
H2G H 0.7747 0.8163 0.4749 0.052 Uiso 1 1 calc R . .
C3G C 0.8154(5) 0.7986(3) 0.3924(3) 0.0472(16) Uani 1 1 d . . .
H3G H 0.8533 0.7717 0.3747 0.057 Uiso 1 1 calc R . .
C4G C 0.7612(7) 0.8463(4) 0.3455(4) 0.073(2) Uani 1 1 d . . .
H4G1 H 0.7112 0.8635 0.3642 0.109 Uiso 1 1 calc R . .
H4G2 H 0.7291 0.8295 0.2999 0.109 Uiso 1 1 calc R . .
H4G3 H 0.8076 0.8772 0.3414 0.109 Uiso 1 1 calc R . .
O1H O 0.9602(3) 0.7527(2) 0.7817(2) 0.0448(10) Uani 1 1 d . . .
O2H O 0.9967(3) 0.70080(19) 0.7002(2) 0.0404(10) Uani 1 1 d . . .
C1H C 1.0110(4) 0.7125(3) 0.7638(3) 0.0348(13) Uani 1 1 d . . .
C2H C 1.0861(5) 0.6780(3) 0.8169(4) 0.0567(19) Uani 1 1 d . . .
H2H H 1.1209 0.6476 0.8016 0.068 Uiso 1 1 calc R . .
C3H C 1.1068(8) 0.6874(5) 0.8834(5) 0.093(3) Uani 1 1 d . . .
H3H H 1.0677 0.7165 0.8967 0.111 Uiso 1 1 calc R . .
C4H C 1.1856(11) 0.6576(6) 0.9428(6) 0.159(6) Uani 1 1 d . . .
H4H1 H 1.2012 0.6184 0.9281 0.238 Uiso 1 1 calc R . .
H4H2 H 1.1606 0.6534 0.9826 0.238 Uiso 1 1 calc R . .
H4H3 H 1.2452 0.6821 0.9555 0.238 Uiso 1 1 calc R . .
O1I O 0.6494(3) 0.78006(18) 0.6065(2) 0.0359(9) Uani 1 1 d . . .
O2I O 0.7414(3) 0.85431(19) 0.5881(2) 0.0438(10) Uani 1 1 d . . .
C1I C 0.6574(4) 0.8282(3) 0.5739(3) 0.0357(13) Uani 1 1 d . . .
C2I C 0.5691(5) 0.8522(3) 0.5196(4) 0.0543(18) Uani 1 1 d . . .
H2I H 0.5076 0.8330 0.5130 0.065 Uiso 1 1 calc R . .
C3I C 0.5725(7) 0.8972(5) 0.4818(5) 0.096(4) Uani 1 1 d . . .
H3I H 0.6331 0.9180 0.4911 0.115 Uiso 1 1 calc R . .
C4I C 0.4854(9) 0.9200(7) 0.4225(7) 0.182(8) Uani 1 1 d . . .
H4I1 H 0.5086 0.9308 0.3833 0.274 Uiso 1 1 calc R . .
H4I2 H 0.4565 0.9549 0.4379 0.274 Uiso 1 1 calc R . .
H4I3 H 0.4354 0.8887 0.4086 0.274 Uiso 1 1 calc R . .
O1J O 0.9876(3) 0.83689(18) 0.6607(2) 0.0457(11) Uani 1 1 d . . .
O2J O 0.9039(3) 0.88055(19) 0.7240(2) 0.0417(10) Uani 1 1 d . . .
C1J C 0.9742(4) 0.8814(3) 0.6978(3) 0.0409(14) Uani 1 1 d . . .
C2J C 1.0435(5) 0.9341(3) 0.7056(3) 0.0466(15) Uani 1 1 d . . .
H2J H 1.0954 0.9318 0.6850 0.056 Uiso 1 1 calc R . .
C3J C 1.0354(5) 0.9818(3) 0.7386(4) 0.0563(18) Uani 1 1 d . . .
H3J H 0.9828 0.9832 0.7584 0.068 Uiso 1 1 calc R . .
C4J C 1.1015(7) 1.0360(4) 0.7488(5) 0.089(3) Uani 1 1 d . . .
H4J1 H 1.1663 1.0244 0.7453 0.133 Uiso 1 1 calc R . .
H4J2 H 1.1088 1.0530 0.7944 0.133 Uiso 1 1 calc R . .
H4J3 H 1.0720 1.0655 0.7133 0.133 Uiso 1 1 calc R . .
O1W O 0.7516(3) 0.8004(2) 0.7513(2) 0.0407(10) Uani 1 1 d . . .
O2W O 0.7815(3) 0.67916(18) 0.6682(2) 0.0403(10) Uani 1 1 d . . .
O3W O 1.0969(3) 0.76450(18) 0.6049(2) 0.0416(10) Uani 1 1 d . . .
O4W O 1.1181(3) 0.6518(2) 0.5149(2) 0.0465(11) Uani 1 1 d . . .
O5W O 0.8110(3) 0.6337(2) 0.3657(2) 0.0485(11) Uani 1 1 d . . .
O6W O 0.9455(4) 0.53723(18) 0.3881(2) 0.0492(11) Uani 1 1 d . . .
O7W O 1.0550(3) 0.6450(2) 0.3741(2) 0.0551(12) 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'
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
O1W Gd1 O1G 157.59(14) . . ?
O1W Gd1 O1J 127.23(14) . . ?
O1G Gd1 O1J 74.39(14) . . ?
O1W Gd1 O1H 77.13(14) . . ?
O1G Gd1 O1H 115.77(14) . . ?
O1J Gd1 O1H 81.79(16) . . ?
O1W Gd1 O2I 91.42(15) . . ?
O1G Gd1 O2I 83.15(14) . . ?
O1J Gd1 O2I 87.22(15) . . ?
O1H Gd1 O2I 154.19(15) . . ?
O1W Gd1 O2W 85.00(14) . . ?
O1G Gd1 O2W 78.52(14) . . ?
O1J Gd1 O2W 140.21(13) . . ?
O1H Gd1 O2W 84.43(15) . . ?
O2I Gd1 O2W 117.96(14) . . ?
O1W Gd1 O2J 75.06(14) . . ?
O1G Gd1 O2J 124.15(13) . . ?
O1J Gd1 O2J 53.33(13) . . ?
O1H Gd1 O2J 77.94(15) . . ?
O2I Gd1 O2J 76.76(14) . . ?
O2W Gd1 O2J 155.80(14) . . ?
O1W Gd1 O1I 69.49(13) . . ?
O1G Gd1 O1I 90.55(13) . . ?
O1J Gd1 O1I 137.34(14) . . ?
O1H Gd1 O1I 139.33(13) . . ?
O2I Gd1 O1I 50.95(13) . . ?
O2W Gd1 O1I 70.43(13) . . ?
O2J Gd1 O1I 113.64(13) . . ?
O1W Gd1 O2H 120.81(14) . . ?
O1G Gd1 O2H 66.77(12) . . ?
O1J Gd1 O2H 74.14(14) . . ?
O1H Gd1 O2H 49.41(13) . . ?
O2I Gd1 O2H 147.76(13) . . ?
O2W Gd1 O2H 68.59(12) . . ?
O2J Gd1 O2H 110.10(13) . . ?
O1I Gd1 O2H 136.16(12) . . ?
O1W Gd1 C1J 100.87(16) . . ?
O1G Gd1 C1J 99.65(16) . . ?
O1J Gd1 C1J 27.09(15) . . ?
O1H Gd1 C1J 79.07(17) . . ?
O2I Gd1 C1J 80.55(17) . . ?
O2W Gd1 C1J 160.68(16) . . ?
O2J Gd1 C1J 26.24(15) . . ?
O1I Gd1 C1J 128.88(16) . . ?
O2H Gd1 C1J 92.87(16) . . ?
O4W Gd2 O2H 154.82(14) . . ?
O4W Gd2 O3W 82.44(15) . . ?
O2H Gd2 O3W 78.13(14) . . ?
O4W Gd2 O2F 92.71(15) . . ?
O2H Gd2 O2F 84.34(15) . . ?
O3W Gd2 O2F 122.18(14) . . ?
O4W Gd2 O2E 125.17(14) . . ?
O2H Gd2 O2E 79.40(14) . . ?
O3W Gd2 O2E 143.74(14) . . ?
O2F Gd2 O2E 83.15(14) . . ?
O4W Gd2 O2G 73.76(14) . . ?
O2H Gd2 O2G 118.82(14) . . ?
O3W Gd2 O2G 82.59(15) . . ?
O2F Gd2 O2G 150.59(14) . . ?
O2E Gd2 O2G 83.78(15) . . ?
O4W Gd2 O1E 73.07(14) . . ?
O2H Gd2 O1E 129.52(14) . . ?
O3W Gd2 O1E 150.86(14) . . ?
O2F Gd2 O1E 75.41(15) . . ?
O2E Gd2 O1E 52.91(13) . . ?
O2G Gd2 O1E 75.68(14) . . ?
O4W Gd2 O1G 120.61(14) . . ?
O2H Gd2 O1G 68.09(13) . . ?
O3W Gd2 O1G 72.29(13) . . ?
O2F Gd2 O1G 146.13(13) . . ?
O2E Gd2 O1G 73.06(13) . . ?
O2G Gd2 O1G 50.74(12) . . ?
O1E Gd2 O1G 106.79(13) . . ?
O4W Gd2 O1F 69.90(13) . . ?
O2H Gd2 O1F 89.35(13) . . ?
O3W Gd2 O1F 74.19(13) . . ?
O2F Gd2 O1F 50.77(12) . . ?
O2E Gd2 O1F 133.55(13) . . ?
O2G Gd2 O1F 138.83(13) . . ?
O1E Gd2 O1F 110.51(13) . . ?
O1G Gd2 O1F 142.64(12) . . ?
O4W Gd2 C1G 95.82(15) . . ?
O2H Gd2 C1G 93.82(15) . . ?
O3W Gd2 C1G 73.37(15) . . ?
O2F Gd2 C1G 163.26(14) . . ?
O2E Gd2 C1G 80.16(15) . . ?
O2G Gd2 C1G 25.11(13) . . ?
O1E Gd2 C1G 93.33(15) . . ?
O1G Gd2 C1G 25.94(13) . . ?
O1F Gd2 C1G 145.97(14) . . ?
O1B Cu1 O1D 167.70(17) . . ?
O1B Cu1 O1C 88.8(2) . . ?
O1D Cu1 O1C 88.9(2) . . ?
O1B Cu1 O1A 90.22(19) . . ?
O1D Cu1 O1A 89.16(19) . . ?
O1C Cu1 O1A 166.52(17) . . ?
O1B Cu1 O1F 101.84(16) . 1_455 ?
O1D Cu1 O1F 90.45(15) . 1_455 ?
O1C Cu1 O1F 102.79(16) . 1_455 ?
O1A Cu1 O1F 90.56(15) . 1_455 ?
O1B Cu1 Cu2 85.47(12) . . ?
O1D Cu1 Cu2 82.27(12) . . ?
O1C Cu1 Cu2 83.70(12) . . ?
O1A Cu1 Cu2 82.82(12) . . ?
O1F Cu1 Cu2 170.20(10) 1_455 . ?
O2A Cu2 O2D 89.84(19) . . ?
O2A Cu2 O2C 168.47(17) . . ?
O2D Cu2 O2C 91.29(19) . . ?
O2A Cu2 O2B 86.96(19) . . ?
O2D Cu2 O2B 167.34(17) . . ?
O2C Cu2 O2B 89.5(2) . . ?
O2A Cu2 O1I 100.23(16) . . ?
O2D Cu2 O1I 97.77(16) . . ?
O2C Cu2 O1I 91.00(16) . . ?
O2B Cu2 O1I 94.85(15) . . ?
O2A Cu2 Cu1 84.78(12) . . ?
O2D Cu2 Cu1 85.25(12) . . ?
O2C Cu2 Cu1 83.87(12) . . ?
O2B Cu2 Cu1 82.27(12) . . ?
O1I Cu2 Cu1 174.12(11) . . ?
C1A O1A Cu1 124.2(4) . . ?
C1A O2A Cu2 124.6(4) . . ?
O2A C1A O1A 123.5(5) . . ?
O2A C1A C2A 119.1(6) . . ?
O1A C1A C2A 117.3(5) . . ?
C3A C2A C1A 123.7(7) . . ?
C2A C3A C4A 124.7(8) . . ?
C1B O1B Cu1 122.7(4) . . ?
C1B O2B Cu2 124.9(4) . . ?
O1B C1B O2B 123.9(5) . . ?
O1B C1B C2B 116.0(5) . . ?
O2B C1B C2B 120.1(5) . . ?
C3B C2B C1B 123.9(7) . . ?
C2B C3B C4B 125.3(7) . . ?
C1C O1C Cu1 124.6(4) . . ?
C1C O2C Cu2 123.2(4) . . ?
O1C C1C O2C 124.1(6) . . ?
O1C C1C C2C 119.1(6) . . ?
O2C C1C C2C 116.8(6) . . ?
C3C C2C C1C 123.2(7) . . ?
C2C C3C C4C 126.4(9) . . ?
C1D O1D Cu1 126.1(4) . . ?
C1D O2D Cu2 121.8(4) . . ?
O2D C1D O1D 124.3(6) . . ?
O2D C1D C2D 120.4(6) . . ?
O1D C1D C2D 115.4(5) . . ?
C3D C2D C1D 125.3(7) . . ?
C2D C3D C4D 125.7(8) . . ?
C1E O1E Gd2 93.2(3) . . ?
C1E O2E Gd2 94.6(3) . . ?
O1E C1E O2E 119.1(5) . . ?
O1E C1E C2E 119.5(6) . . ?
O2E C1E C2E 121.4(6) . . ?
C3E C2E C1E 124.2(7) . . ?
C2E C3E C4E 124.5(8) . . ?
C1F O1F Cu1 129.7(3) . 1_655 ?
C1F O1F Gd2 89.3(3) . . ?
Cu1 O1F Gd2 135.81(17) 1_655 . ?
C1F O2F Gd2 100.3(3) . . ?
O2F C1F O1F 119.5(5) . . ?
O2F C1F C2F 119.9(5) . . ?
O1F C1F C2F 120.5(5) . . ?
C3F C2F C1F 123.6(6) . . ?
C2F C3F C4F 126.7(7) . . ?
C1G O1G Gd1 154.9(4) . . ?
C1G O1G Gd2 89.4(3) . . ?
Gd1 O1G Gd2 114.47(14) . . ?
C1G O2G Gd2 99.2(3) . . ?
O2G C1G O1G 119.2(5) . . ?
O2G C1G C2G 121.2(5) . . ?
O1G C1G C2G 119.6(5) . . ?
O2G C1G Gd2 55.7(3) . . ?
O1G C1G Gd2 64.6(3) . . ?
C2G C1G Gd2 167.9(4) . . ?
C3G C2G C1G 124.0(6) . . ?
C2G C3G C4G 125.1(7) . . ?
C1H O1H Gd1 102.6(3) . . ?
C1H O2H Gd2 160.7(4) . . ?
C1H O2H Gd1 87.8(4) . . ?
Gd2 O2H Gd1 110.67(15) . . ?
O1H C1H O2H 120.1(5) . . ?
O1H C1H C2H 120.6(5) . . ?
O2H C1H C2H 119.3(6) . . ?
C3H C2H C1H 123.7(8) . . ?
C2H C3H C4H 128.9(11) . . ?
C1I O1I Cu2 127.9(4) . . ?
C1I O1I Gd1 90.0(3) . . ?
Cu2 O1I Gd1 137.96(17) . . ?
C1I O2I Gd1 99.9(4) . . ?
O2I C1I O1I 119.0(5) . . ?
O2I C1I C2I 121.2(6) . . ?
O1I C1I C2I 119.8(5) . . ?
C3I C2I C1I 123.6(7) . . ?
C2I C3I C4I 124.7(9) . . ?
C1J O1J Gd1 93.9(3) . . ?
C1J O2J Gd1 92.6(4) . . ?
O2J C1J O1J 120.2(5) . . ?
O2J C1J C2J 122.4(6) . . ?
O1J C1J C2J 117.4(5) . . ?
O2J C1J Gd1 61.2(3) . . ?
O1J C1J Gd1 59.0(3) . . ?
C2J C1J Gd1 174.9(4) . . ?
C3J C2J C1J 123.3(6) . . ?
C2J C3J C4J 126.5(7) . . ?
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
Gd1 O1W 2.362(4) . y
Gd1 O1G 2.363(4) . y
Gd1 O1J 2.402(4) . y
Gd1 O1H 2.418(4) . y
Gd1 O2I 2.421(4) . y
Gd1 O2W 2.432(4) . y
Gd1 O2J 2.453(4) . y
Gd1 O1I 2.624(4) . y
Gd1 O2H 2.723(4) . y
Gd1 C1J 2.796(6) . y
Gd2 O4W 2.350(4) . y
Gd2 O2H 2.381(4) . y
Gd2 O3W 2.402(4) . y
Gd2 O2F 2.415(4) . y
Gd2 O2E 2.419(4) . y
Gd2 O2G 2.439(4) . y
Gd2 O1E 2.464(4) . y
Gd2 O1G 2.633(4) . y
Gd2 O1F 2.641(4) . y
Gd2 C1G 2.914(6) . y
Cu1 O1B 1.941(4) . y
Cu1 O1D 1.946(4) . y
Cu1 O1C 1.951(4) . y
Cu1 O1A 1.980(4) . y
Cu1 O1F 2.231(4) 1_455 y
Cu1 Cu2 2.6449(10) . y
Cu2 O2A 1.928(4) . y
Cu2 O2D 1.965(4) . y
Cu2 O2C 1.965(4) . y
Cu2 O2B 1.972(4) . y
Cu2 O1I 2.189(4) . y
O1A C1A 1.266(7) . ?
O2A C1A 1.259(7) . ?
C1A C2A 1.447(8) . ?
C2A C3A 1.300(10) . ?
C3A C4A 1.520(11) . ?
O1B C1B 1.260(7) . ?
O2B C1B 1.271(7) . ?
C1B C2B 1.478(8) . ?
C2B C3B 1.326(10) . ?
C3B C4B 1.457(10) . ?
O1C C1C 1.248(7) . ?
O2C C1C 1.272(7) . ?
C1C C2C 1.470(9) . ?
C2C C3C 1.301(10) . ?
C3C C4C 1.491(11) . ?
O1D C1D 1.265(7) . ?
O2D C1D 1.249(7) . ?
C1D C2D 1.465(8) . ?
C2D C3D 1.288(10) . ?
C3D C4D 1.510(10) . ?
O1E C1E 1.248(7) . ?
O2E C1E 1.276(7) . ?
C1E C2E 1.497(8) . ?
C2E C3E 1.246(9) . ?
C3E C4E 1.504(10) . ?
O1F C1F 1.264(6) . ?
O1F Cu1 2.231(4) 1_655 ?
O2F C1F 1.256(6) . ?
C1F C2F 1.453(8) . ?
C2F C3F 1.312(9) . ?
C3F C4F 1.505(9) . ?
O1G C1G 1.275(6) . ?
O2G C1G 1.253(6) . ?
C1G C2G 1.471(8) . ?
C2G C3G 1.311(8) . ?
C3G C4G 1.462(9) . ?
O1H C1H 1.249(7) . ?
O2H C1H 1.251(7) . ?
C1H C2H 1.463(8) . ?
C2H C3H 1.288(11) . ?
C3H C4H 1.506(12) . ?
O1I C1I 1.268(7) . ?
O2I C1I 1.260(7) . ?
C1I C2I 1.475(8) . ?
C2I C3I 1.257(10) . ?
C3I C4I 1.508(11) . ?
O1J C1J 1.276(7) . ?
O2J C1J 1.238(7) . ?
C1J C2J 1.492(8) . ?
C2J C3J 1.265(9) . ?
C3J C4J 1.486(10) . ?
