#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306577.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_4306577
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 Er2 O24. 3(H2 O)'
_chemical_formula_sum            'C40 H64 Cu2 Er2 O27'
_chemical_formula_weight         1438.51
_chemical_name_systematic
; 
Erbium 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
;
2008-05-16 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.1370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8721(10)
_cell_length_b                   22.0682(15)
_cell_length_c                   19.8387(14)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      3.89
_cell_volume                     5803.6(7)
_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 0.988
_diffrn_measured_fraction_theta_max 0.912
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34447
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.662
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT_NT (Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         12922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0514P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                7966
_reflns_number_total             12922
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic8014089_si_001_1.cif
_cod_data_source_block           ErCuCrot
_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               4306577
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
Er1 Er 0.84406(3) 0.783505(17) 0.67093(2) 0.03703(11) Uani 1 1 d . . .
Er2 Er 1.02532(3) 0.664232(17) 0.59495(2) 0.03406(11) Uani 1 1 d . . .
Cu1 Cu 0.36237(7) 0.68858(5) 0.65425(5) 0.0378(3) Uani 1 1 d . . .
Cu2 Cu 0.51389(7) 0.74295(5) 0.62377(5) 0.0396(3) Uani 1 1 d . . .
O1A O 0.3048(4) 0.7713(3) 0.6422(3) 0.0450(15) Uani 1 1 d . . .
O2A O 0.4313(5) 0.8148(3) 0.6136(3) 0.0512(16) Uani 1 1 d . . .
C1A C 0.3476(6) 0.8163(4) 0.6265(4) 0.0365(19) Uani 1 1 d . . .
C2A C 0.2979(7) 0.8731(4) 0.6240(5) 0.048(2) Uani 1 1 d . . .
H2A H 0.2330 0.8737 0.6284 0.058 Uiso 1 1 calc R . .
C3A C 0.3397(9) 0.9241(5) 0.6156(6) 0.075(3) Uani 1 1 d . . .
H3A H 0.4055 0.9226 0.6131 0.089 Uiso 1 1 calc R . .
C4A C 0.2900(11) 0.9860(5) 0.6098(8) 0.138(6) Uani 1 1 d . . .
H4A1 H 0.2237 0.9819 0.6150 0.207 Uiso 1 1 calc R . .
H4A2 H 0.2851 1.0033 0.5644 0.207 Uiso 1 1 calc R . .
H4A3 H 0.3299 1.0121 0.6461 0.207 Uiso 1 1 calc R . .
O1B O 0.4348(4) 0.7068(3) 0.7516(3) 0.0492(16) Uani 1 1 d . . .
O2B O 0.5569(4) 0.7598(3) 0.7269(3) 0.0499(16) Uani 1 1 d . . .
C1B C 0.5132(6) 0.7392(4) 0.7688(4) 0.042(2) Uani 1 1 d . . .
C2B C 0.5509(7) 0.7561(5) 0.8450(5) 0.057(3) Uani 1 1 d . . .
H2B H 0.5425 0.7286 0.8783 0.069 Uiso 1 1 calc R . .
C3B C 0.5944(6) 0.8067(5) 0.8667(5) 0.057(3) Uani 1 1 d . . .
H3B H 0.6091 0.8320 0.8336 0.069 Uiso 1 1 calc R . .
C4B C 0.6231(8) 0.8279(5) 0.9416(5) 0.077(4) Uani 1 1 d . . .
H4B1 H 0.6130 0.7957 0.9713 0.116 Uiso 1 1 calc R . .
H4B2 H 0.5818 0.8619 0.9455 0.116 Uiso 1 1 calc R . .
H4B3 H 0.6927 0.8398 0.9562 0.116 Uiso 1 1 calc R . .
O1C O 0.4451(4) 0.6162(3) 0.6603(3) 0.0523(17) Uani 1 1 d . . .
O2C O 0.5780(4) 0.6625(3) 0.6425(3) 0.0484(16) Uani 1 1 d . . .
C1C C 0.5298(7) 0.6158(4) 0.6544(5) 0.043(2) Uani 1 1 d . . .
C2C C 0.5871(7) 0.5585(4) 0.6673(5) 0.058(3) Uani 1 1 d . . .
H2C H 0.6545 0.5599 0.6684 0.069 Uiso 1 1 calc R . .
C3C C 0.5511(9) 0.5072(5) 0.6772(6) 0.077(3) Uani 1 1 d . . .
H3C H 0.4845 0.5076 0.6781 0.092 Uiso 1 1 calc R . .
C4C C 0.6006(11) 0.4474(5) 0.6872(7) 0.128(6) Uani 1 1 d . . .
H4C1 H 0.5681 0.4215 0.6482 0.193 Uiso 1 1 calc R . .
H4C2 H 0.5955 0.4296 0.7302 0.193 Uiso 1 1 calc R . .
H4C3 H 0.6704 0.4520 0.6899 0.193 Uiso 1 1 calc R . .
O1D O 0.3143(4) 0.6782(3) 0.5517(3) 0.0479(16) Uani 1 1 d . . .
O2D O 0.4444(4) 0.7204(3) 0.5260(3) 0.0491(16) Uani 1 1 d . . .
C1D C 0.3589(7) 0.6952(4) 0.5088(5) 0.045(2) Uani 1 1 d . . .
C2D C 0.3042(7) 0.6842(5) 0.4348(5) 0.057(3) Uani 1 1 d . . .
H2D H 0.2505 0.6571 0.4252 0.069 Uiso 1 1 calc R . .
C3D C 0.3244(7) 0.7088(5) 0.3824(5) 0.064(3) Uani 1 1 d . . .
H3D H 0.3808 0.7338 0.3936 0.077 Uiso 1 1 calc R . .
C4D C 0.2696(8) 0.7029(5) 0.3052(5) 0.082(4) Uani 1 1 d . . .
H4D1 H 0.2142 0.6752 0.2988 0.124 Uiso 1 1 calc R . .
H4D2 H 0.3150 0.6878 0.2808 0.124 Uiso 1 1 calc R . .
H4D3 H 0.2445 0.7418 0.2865 0.124 Uiso 1 1 calc R . .
O1E O 0.9586(4) 0.5754(2) 0.5248(3) 0.0471(15) Uani 1 1 d . . .
O2E O 0.8765(4) 0.6107(3) 0.5933(3) 0.0479(15) Uani 1 1 d . . .
C1E C 0.8841(7) 0.5731(4) 0.5455(5) 0.046(2) Uani 1 1 d . . .
C2E C 0.8028(7) 0.5263(5) 0.5175(6) 0.064(3) Uani 1 1 d . . .
H2E H 0.8171 0.4968 0.4884 0.077 Uiso 1 1 calc R . .
C3E C 0.7227(8) 0.5221(6) 0.5279(6) 0.082(4) Uani 1 1 d . . .
H3E H 0.7086 0.5507 0.5582 0.098 Uiso 1 1 calc R . .
C4E C 0.6414(9) 0.4758(6) 0.4974(8) 0.130(6) Uani 1 1 d . . .
H4E1 H 0.6711 0.4402 0.4841 0.194 Uiso 1 1 calc R . .
H4E2 H 0.5929 0.4925 0.4566 0.194 Uiso 1 1 calc R . .
H4E3 H 0.6084 0.4653 0.5321 0.194 Uiso 1 1 calc R . .
O1F O 1.2177(4) 0.6516(2) 0.6634(3) 0.0383(14) Uani 1 1 d . . .
O2F O 1.1087(4) 0.5816(2) 0.6640(3) 0.0469(15) Uani 1 1 d . . .
C1F C 1.1991(6) 0.5992(4) 0.6832(4) 0.039(2) Uani 1 1 d . . .
C2F C 1.2772(6) 0.5617(4) 0.7255(4) 0.044(2) Uani 1 1 d . . .
H2F H 1.3429 0.5766 0.7392 0.052 Uiso 1 1 calc R . .
C3F C 1.2613(7) 0.5081(4) 0.7457(5) 0.061(3) Uani 1 1 d . . .
H3F H 1.1944 0.4955 0.7337 0.073 Uiso 1 1 calc R . .
C4F C 1.3391(8) 0.4634(5) 0.7865(6) 0.093(4) Uani 1 1 d . . .
H4F1 H 1.4050 0.4813 0.7973 0.140 Uiso 1 1 calc R . .
H4F2 H 1.3369 0.4275 0.7587 0.140 Uiso 1 1 calc R . .
H4F3 H 1.3249 0.4529 0.8296 0.140 Uiso 1 1 calc R . .
O1G O 0.8741(4) 0.7442(2) 0.5716(3) 0.0449(15) Uani 1 1 d . . .
O2G O 0.9225(4) 0.7032(2) 0.4860(3) 0.0423(14) Uani 1 1 d . . .
C1G C 0.8726(6) 0.7435(4) 0.5063(4) 0.0351(19) Uani 1 1 d . . .
C2G C 0.8140(7) 0.7906(4) 0.4575(5) 0.052(2) Uani 1 1 d . . .
H2G H 0.7733 0.8165 0.4741 0.062 Uiso 1 1 calc R . .
C3G C 0.8165(7) 0.7974(4) 0.3931(5) 0.049(2) Uani 1 1 d . . .
H3G H 0.8567 0.7712 0.3765 0.059 Uiso 1 1 calc R . .
C4G C 0.7603(9) 0.8435(4) 0.3457(5) 0.079(4) Uani 1 1 d . . .
H4G1 H 0.6992 0.8524 0.3571 0.118 Uiso 1 1 calc R . .
H4G2 H 0.7440 0.8291 0.2980 0.118 Uiso 1 1 calc R . .
H4G3 H 0.8003 0.8796 0.3504 0.118 Uiso 1 1 calc R . .
O1H O 0.9598(4) 0.7522(3) 0.7762(3) 0.0472(15) Uani 1 1 d . . .
O2H O 1.0034(4) 0.6984(3) 0.6993(3) 0.0544(17) Uani 1 1 d . . .
C1H C 1.0134(6) 0.7116(4) 0.7628(4) 0.037(2) Uani 1 1 d . . .
C2H C 1.0871(8) 0.6768(5) 0.8198(6) 0.068(3) Uani 1 1 d . . .
H2H H 1.1237 0.6461 0.8065 0.081 Uiso 1 1 calc R . .
C3H C 1.1024(10) 0.6863(6) 0.8838(6) 0.103(5) Uani 1 1 d . . .
H3H H 1.0640 0.7168 0.8953 0.124 Uiso 1 1 calc R . .
C4H C 1.1750(13) 0.6547(7) 0.9446(7) 0.185(9) Uani 1 1 d . . .
H4H1 H 1.1471 0.6165 0.9525 0.278 Uiso 1 1 calc R . .
H4H2 H 1.1868 0.6794 0.9861 0.278 Uiso 1 1 calc R . .
H4H3 H 1.2375 0.6481 0.9342 0.278 Uiso 1 1 calc R . .
O1I O 0.6499(4) 0.7811(3) 0.6065(3) 0.0448(15) Uani 1 1 d . . .
O2I O 0.7463(4) 0.8540(3) 0.5913(3) 0.0502(16) Uani 1 1 d . . .
C1I C 0.6601(7) 0.8292(4) 0.5759(5) 0.042(2) Uani 1 1 d . . .
C2I C 0.5721(8) 0.8528(5) 0.5200(5) 0.065(3) Uani 1 1 d . . .
H2I H 0.5103 0.8337 0.5134 0.078 Uiso 1 1 calc R . .
C3I C 0.5758(11) 0.8947(8) 0.4833(9) 0.150(7) Uani 1 1 d . . .
H3I H 0.6370 0.9149 0.4919 0.180 Uiso 1 1 calc R . .
C4I C 0.4845(10) 0.9185(7) 0.4207(8) 0.174(8) Uani 1 1 d . . .
H4I1 H 0.5096 0.9354 0.3846 0.261 Uiso 1 1 calc R . .
H4I2 H 0.4487 0.9491 0.4380 0.261 Uiso 1 1 calc R . .
H4I3 H 0.4398 0.8854 0.4015 0.261 Uiso 1 1 calc R . .
O1J O 0.9859(4) 0.8362(2) 0.6593(3) 0.0511(16) Uani 1 1 d . . .
O2J O 0.9037(4) 0.8793(2) 0.7248(3) 0.0454(15) Uani 1 1 d . . .
C1J C 0.9720(7) 0.8807(4) 0.6968(5) 0.043(2) Uani 1 1 d . . .
C2J C 1.0402(7) 0.9327(4) 0.7036(5) 0.056(3) Uani 1 1 d . . .
H2J H 1.0924 0.9305 0.6832 0.067 Uiso 1 1 calc R . .
C3J C 1.0303(7) 0.9804(4) 0.7363(5) 0.063(3) Uani 1 1 d . . .
H3J H 0.9796 0.9807 0.7582 0.076 Uiso 1 1 calc R . .
C4J C 1.0939(9) 1.0372(5) 0.7428(8) 0.122(6) Uani 1 1 d . . .
H4J1 H 1.1536 1.0282 0.7295 0.183 Uiso 1 1 calc R . .
H4J2 H 1.1127 1.0513 0.7907 0.183 Uiso 1 1 calc R . .
H4J3 H 1.0557 1.0680 0.7122 0.183 Uiso 1 1 calc R . .
O1W O 0.7543(4) 0.8004(3) 0.7505(3) 0.0445(15) Uani 1 1 d . . .
O2W O 0.7843(4) 0.6826(2) 0.6696(3) 0.0438(15) Uani 1 1 d . . .
O3W O 1.0963(4) 0.7616(2) 0.6054(3) 0.0417(14) Uani 1 1 d . . .
O4W O 1.1179(4) 0.6526(3) 0.5162(3) 0.0462(15) Uani 1 1 d . . .
O5W O 0.8127(4) 0.6340(3) 0.3665(3) 0.0506(16) Uani 1 1 d . . .
O6W O 0.9467(4) 0.5376(2) 0.3889(3) 0.0503(16) Uani 1 1 d . . .
O7W O 1.0526(5) 0.6463(3) 0.3745(3) 0.0613(18) 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'
Er Er -0.2586 4.9576 '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
O1G Er1 O1W 156.36(19) . . ?
O1G Er1 O1H 113.8(2) . . ?
O1W Er1 O1H 78.7(2) . . ?
O1G Er1 O2I 83.5(2) . . ?
O1W Er1 O2I 91.9(2) . . ?
O1H Er1 O2I 155.4(2) . . ?
O1G Er1 O1J 74.6(2) . . ?
O1W Er1 O1J 128.41(19) . . ?
O1H Er1 O1J 81.9(2) . . ?
O2I Er1 O1J 86.6(2) . . ?
O1G Er1 O2W 77.8(2) . . ?
O1W Er1 O2W 84.4(2) . . ?
O1H Er1 O2W 83.0(2) . . ?
O2I Er1 O2W 119.0(2) . . ?
O1J Er1 O2W 139.61(19) . . ?
O1G Er1 O2J 125.9(2) . . ?
O1W Er1 O2J 74.83(19) . . ?
O1H Er1 O2J 78.8(2) . . ?
O2I Er1 O2J 76.8(2) . . ?
O1J Er1 O2J 54.63(18) . . ?
O2W Er1 O2J 154.6(2) . . ?
O1G Er1 O1I 89.66(19) . . ?
O1W Er1 O1I 69.71(18) . . ?
O1H Er1 O1I 140.22(19) . . ?
O2I Er1 O1I 51.48(18) . . ?
O1J Er1 O1I 137.0(2) . . ?
O2W Er1 O1I 70.70(18) . . ?
O2J Er1 O1I 113.88(18) . . ?
O1G Er1 C1J 100.7(2) . . ?
O1W Er1 C1J 101.3(2) . . ?
O1H Er1 C1J 80.0(2) . . ?
O2I Er1 C1J 79.7(2) . . ?
O1J Er1 C1J 27.9(2) . . ?
O2W Er1 C1J 160.6(2) . . ?
O2J Er1 C1J 26.8(2) . . ?
O1I Er1 C1J 128.7(2) . . ?
O1G Er1 O2H 65.93(18) . . ?
O1W Er1 O2H 121.19(19) . . ?
O1H Er1 O2H 48.18(18) . . ?
O2I Er1 O2H 146.94(19) . . ?
O1J Er1 O2H 73.79(19) . . ?
O2W Er1 O2H 68.24(17) . . ?
O2J Er1 O2H 110.44(18) . . ?
O1I Er1 O2H 135.60(17) . . ?
C1J Er1 O2H 93.3(2) . . ?
O2H Er2 O4W 152.87(19) . . ?
O2H Er2 O3W 77.6(2) . . ?
O4W Er2 O3W 81.9(2) . . ?
O2H Er2 O2F 84.5(2) . . ?
O4W Er2 O2F 91.8(2) . . ?
O3W Er2 O2F 122.25(19) . . ?
O2H Er2 O2E 80.2(2) . . ?
O4W Er2 O2E 126.2(2) . . ?
O3W Er2 O2E 142.99(19) . . ?
O2F Er2 O2E 84.20(19) . . ?
O2H Er2 O2G 119.8(2) . . ?
O4W Er2 O2G 74.27(19) . . ?
O3W Er2 O2G 82.65(19) . . ?
O2F Er2 O2G 150.02(19) . . ?
O2E Er2 O2G 83.2(2) . . ?
O2H Er2 O1E 130.6(2) . . ?
O4W Er2 O1E 73.5(2) . . ?
O3W Er2 O1E 150.4(2) . . ?
O2F Er2 O1E 75.42(19) . . ?
O2E Er2 O1E 53.5(2) . . ?
O2G Er2 O1E 75.20(19) . . ?
O2H Er2 O1F 87.33(19) . . ?
O4W Er2 O1F 69.83(17) . . ?
O3W Er2 O1F 73.47(17) . . ?
O2F Er2 O1F 51.04(17) . . ?
O2E Er2 O1F 134.59(18) . . ?
O2G Er2 O1F 139.03(18) . . ?
O1E Er2 O1F 111.65(18) . . ?
O2H Er2 O1G 68.6(2) . . ?
O4W Er2 O1G 121.32(19) . . ?
O3W Er2 O1G 72.45(17) . . ?
O2F Er2 O1G 146.40(19) . . ?
O2E Er2 O1G 72.02(18) . . ?
O2G Er2 O1G 51.16(18) . . ?
O1E Er2 O1G 106.65(18) . . ?
O1F Er2 O1G 141.65(16) . . ?
O2H Er2 C1G 94.7(2) . . ?
O4W Er2 C1G 96.3(2) . . ?
O3W Er2 C1G 73.4(2) . . ?
O2F Er2 C1G 163.4(2) . . ?
O2E Er2 C1G 79.4(2) . . ?
O2G Er2 C1G 25.20(19) . . ?
O1E Er2 C1G 93.0(2) . . ?
O1F Er2 C1G 145.53(19) . . ?
O1G Er2 C1G 26.29(19) . . ?
O1B Cu1 O1C 89.1(3) . . ?
O1B Cu1 O1D 167.7(2) . . ?
O1C Cu1 O1D 89.0(3) . . ?
O1B Cu1 O1A 90.1(2) . . ?
O1C Cu1 O1A 166.6(2) . . ?
O1D Cu1 O1A 88.9(2) . . ?
O1B Cu1 O1F 102.2(2) . 1_455 ?
O1C Cu1 O1F 102.9(2) . 1_455 ?
O1D Cu1 O1F 90.1(2) . 1_455 ?
O1A Cu1 O1F 90.3(2) . 1_455 ?
O1B Cu1 Cu2 85.41(18) . . ?
O1C Cu1 Cu2 83.84(18) . . ?
O1D Cu1 Cu2 82.28(17) . . ?
O1A Cu1 Cu2 82.76(17) . . ?
O1F Cu1 Cu2 169.80(14) 1_455 . ?
O2A Cu2 O2D 90.1(3) . . ?
O2A Cu2 O2C 168.4(3) . . ?
O2D Cu2 O2C 91.3(2) . . ?
O2A Cu2 O2B 86.7(3) . . ?
O2D Cu2 O2B 167.5(2) . . ?
O2C Cu2 O2B 89.5(3) . . ?
O2A Cu2 O1I 100.4(2) . . ?
O2D Cu2 O1I 98.0(2) . . ?
O2C Cu2 O1I 90.8(2) . . ?
O2B Cu2 O1I 94.5(2) . . ?
O2A Cu2 Cu1 84.80(18) . . ?
O2D Cu2 Cu1 85.33(17) . . ?
O2C Cu2 Cu1 83.84(17) . . ?
O2B Cu2 Cu1 82.37(17) . . ?
O1I Cu2 Cu1 173.79(16) . . ?
C1A O1A Cu1 124.1(6) . . ?
C1A O2A Cu2 123.5(5) . . ?
O1A C1A O2A 124.6(8) . . ?
O1A C1A C2A 116.7(8) . . ?
O2A C1A C2A 118.7(8) . . ?
C3A C2A C1A 122.5(9) . . ?
C2A C3A C4A 125.5(11) . . ?
C1B O1B Cu1 122.6(6) . . ?
C1B O2B Cu2 123.9(6) . . ?
O2B C1B O1B 125.1(8) . . ?
O2B C1B C2B 119.2(8) . . ?
O1B C1B C2B 115.6(8) . . ?
C3B C2B C1B 123.2(10) . . ?
C2B C3B C4B 124.6(10) . . ?
C1C O1C Cu1 124.6(6) . . ?
C1C O2C Cu2 121.7(6) . . ?
O1C C1C O2C 125.5(8) . . ?
O1C C1C C2C 118.4(8) . . ?
O2C C1C C2C 115.8(8) . . ?
C3C C2C C1C 124.9(10) . . ?
C2C C3C C4C 128.9(12) . . ?
C1D O1D Cu1 126.0(6) . . ?
C1D O2D Cu2 121.9(6) . . ?
O1D C1D O2D 124.2(8) . . ?
O1D C1D C2D 114.9(8) . . ?
O2D C1D C2D 120.9(8) . . ?
C3D C2D C1D 125.1(10) . . ?
C2D C3D C4D 128.9(11) . . ?
C1E O1E Er2 93.3(6) . . ?
C1E O2E Er2 94.0(5) . . ?
O1E C1E O2E 118.9(8) . . ?
O1E C1E C2E 121.3(9) . . ?
O2E C1E C2E 119.8(9) . . ?
C3E C2E C1E 128.5(12) . . ?
C2E C3E C4E 127.4(14) . . ?
C1F O1F Cu1 129.0(5) . 1_655 ?
C1F O1F Er2 89.3(5) . . ?
Cu1 O1F Er2 136.3(2) 1_655 . ?
C1F O2F Er2 102.1(5) . . ?
O2F C1F O1F 117.5(8) . . ?
O2F C1F C2F 121.1(8) . . ?
O1F C1F C2F 121.5(7) . . ?
C3F C2F C1F 123.1(8) . . ?
C2F C3F C4F 127.3(9) . . ?
C1G O1G Er1 155.7(5) . . ?
C1G O1G Er2 86.9(5) . . ?
Er1 O1G Er2 115.5(2) . . ?
C1G O2G Er2 101.7(5) . . ?
O2G C1G O1G 118.7(7) . . ?
O2G C1G C2G 122.0(8) . . ?
O1G C1G C2G 119.3(8) . . ?
O2G C1G Er2 53.1(4) . . ?
O1G C1G Er2 66.8(4) . . ?
C2G C1G Er2 167.2(6) . . ?
C3G C2G C1G 123.6(8) . . ?
C2G C3G C4G 123.8(9) . . ?
C1H O1H Er1 108.7(5) . . ?
C1H O2H Er2 165.5(6) . . ?
C1H O2H Er1 84.0(5) . . ?
Er2 O2H Er1 109.9(2) . . ?
O1H C1H O2H 118.9(8) . . ?
O1H C1H C2H 122.0(8) . . ?
O2H C1H C2H 119.1(9) . . ?
C3H C2H C1H 124.0(11) . . ?
C2H C3H C4H 128.2(15) . . ?
C1I O1I Cu2 129.0(6) . . ?
C1I O1I Er1 88.4(5) . . ?
Cu2 O1I Er1 138.0(3) . . ?
C1I O2I Er1 101.1(5) . . ?
O1I C1I O2I 118.9(8) . . ?
O1I C1I C2I 118.4(8) . . ?
O2I C1I C2I 122.6(8) . . ?
C3I C2I C1I 124.0(13) . . ?
C2I C3I C4I 124.9(16) . . ?
C1J O1J Er1 92.7(5) . . ?
C1J O2J Er1 91.8(5) . . ?
O2J C1J O1J 120.7(8) . . ?
O2J C1J C2J 122.6(8) . . ?
O1J C1J C2J 116.7(9) . . ?
O2J C1J Er1 61.5(4) . . ?
O1J C1J Er1 59.4(4) . . ?
C2J C1J Er1 174.6(7) . . ?
C3J C2J C1J 122.3(10) . . ?
C2J C3J C4J 125.7(10) . . ?
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
Er1 O1G 2.301(6) . y
Er1 O1W 2.311(5) . y
Er1 O1H 2.332(6) . y
Er1 O2I 2.344(6) . y
Er1 O1J 2.355(6) . y
Er1 O2W 2.373(5) . y
Er1 O2J 2.403(5) . y
Er1 O1I 2.619(6) . y
Er1 C1J 2.734(9) . y
Er1 O2H 2.828(6) . y
Er2 O2H 2.307(6) . y
Er2 O4W 2.310(5) . y
Er2 O3W 2.348(5) . y
Er2 O2F 2.368(5) . y
Er2 O2E 2.371(6) . y
Er2 O2G 2.373(5) . y
Er2 O1E 2.424(5) . y
Er2 O1F 2.628(5) . y
Er2 O1G 2.675(6) . y
Er2 C1G 2.906(8) . y
Cu1 O1B 1.938(6) . y
Cu1 O1C 1.950(6) . y
Cu1 O1D 1.959(6) . y
Cu1 O1A 1.978(6) . y
Cu1 O1F 2.223(5) 1_455 y
Cu1 Cu2 2.6405(14) . y
Cu2 O2A 1.933(6) . y
Cu2 O2D 1.958(6) . y
Cu2 O2C 1.970(6) . y
Cu2 O2B 1.990(6) . y
Cu2 O1I 2.183(6) . y
O1A C1A 1.244(9) . ?
O2A C1A 1.260(9) . ?
C1A C2A 1.426(11) . ?
C2A C3A 1.298(12) . ?
C3A C4A 1.519(14) . ?
O1B C1B 1.261(9) . ?
O2B C1B 1.250(10) . ?
C1B C2B 1.494(12) . ?
C2B C3B 1.282(12) . ?
C3B C4B 1.496(12) . ?
O1C C1C 1.215(10) . ?
O2C C1C 1.288(9) . ?
C1C C2C 1.476(11) . ?
C2C C3C 1.275(12) . ?
C3C C4C 1.474(13) . ?
O1D C1D 1.248(10) . ?
O2D C1D 1.263(10) . ?
C1D C2D 1.460(12) . ?
C2D C3D 1.275(13) . ?
C3D C4D 1.503(13) . ?
O1E C1E 1.220(10) . ?
O2E C1E 1.288(10) . ?
C1E C2E 1.511(12) . ?
C2E C3E 1.192(13) . ?
C3E C4E 1.510(13) . ?
O1F C1F 1.273(9) . ?
O1F Cu1 2.223(5) 1_655 ?
O2F C1F 1.260(9) . ?
C1F C2F 1.424(10) . ?
C2F C3F 1.290(11) . ?
C3F C4F 1.510(12) . ?
O1G C1G 1.289(9) . ?
O2G C1G 1.264(9) . ?
C1G C2G 1.488(11) . ?
C2G C3G 1.297(11) . ?
C3G C4G 1.448(11) . ?
O1H C1H 1.241(10) . ?
O2H C1H 1.260(9) . ?
C1H C2H 1.494(11) . ?
C2H C3H 1.242(14) . ?
C3H C4H 1.495(15) . ?
O1I C1I 1.252(9) . ?
O2I C1I 1.268(9) . ?
C1I C2I 1.480(12) . ?
C2I C3I 1.187(15) . ?
C3I C4I 1.579(15) . ?
O1J C1J 1.280(10) . ?
O2J C1J 1.232(10) . ?
C1J C2J 1.467(11) . ?
C2J C3J 1.265(12) . ?
C3J C4J 1.516(13) . ?
