#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:58:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179402 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/99/4329929.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_4329929
loop_
_publ_author_name
'Goulven Cosquer'
'Fabrice Pointillart'
'Boris Le Guennic'
'Yann Le Gal'
'Stéphane Golhen'
'Olivier Cador'
'Lahcène Ouahab'
_publ_section_title
;
 3d4f Heterobimetallic Dinuclear and Tetranuclear Complexes Involving
 Tetrathiafulvalene as Ligands: X-ray Structures and Magnetic and
 Photophysical Investigations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8488
_journal_page_last               8501
_journal_paper_doi               10.1021/ic3010689
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C76 H52 Cu2 Er2 F36 N4 O16 S12'
_chemical_formula_weight         2807.54
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.903(4)
_cell_angle_beta                 95.854(5)
_cell_angle_gamma                111.867(5)
_cell_formula_units_Z            1
_cell_length_a                   12.8981(13)
_cell_length_b                   13.7598(16)
_cell_length_c                   18.736(2)
_cell_measurement_reflns_used    8547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      0.998
_cell_volume                     3049.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17037
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    2.017
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       plate
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0702P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                5711
_reflns_number_total             10434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3010689_si_001_3.cif
_cod_data_source_block           ./gcc048-sr
_cod_database_code               4329929
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7647(7) 0.4666(7) 0.5451(5) 0.062(2) Uani 1 1 d . . .
C2 C 0.7663(7) 0.4634(8) 0.6193(4) 0.071(3) Uani 1 1 d . . .
H2 H 0.7214 0.4896 0.6438 0.086 Uiso 1 1 calc R . .
C3 C 0.8349(8) 0.4214(8) 0.6565(5) 0.083(3) Uani 1 1 d . . .
H3 H 0.8354 0.4206 0.7062 0.099 Uiso 1 1 calc R . .
C4 C 0.9026(9) 0.3804(9) 0.6230(5) 0.095(4) Uani 1 1 d . . .
H4 H 0.9463 0.3508 0.6490 0.113 Uiso 1 1 calc R . .
C5 C 0.9036(8) 0.3845(9) 0.5513(5) 0.086(3) Uani 1 1 d . . .
H5 H 0.9507 0.3594 0.5282 0.103 Uiso 1 1 calc R . .
C6 C 0.8339(7) 0.4266(7) 0.5099(4) 0.067(2) Uani 1 1 d . . .
C7 C 0.8405(8) 0.4235(8) 0.4325(5) 0.073(3) Uani 1 1 d . . .
H7 H 0.8946 0.4018 0.4155 0.088 Uiso 1 1 calc R . .
C8 C 0.7872(7) 0.4380(7) 0.3107(4) 0.064(2) Uani 1 1 d . . .
C9 C 0.6988(8) 0.4460(7) 0.2660(4) 0.069(2) Uani 1 1 d . . .
C10 C 0.8732(8) 0.4211(8) 0.2813(5) 0.076(3) Uani 1 1 d . . .
H9 H 0.9332 0.4165 0.3109 0.091 Uiso 1 1 calc R . .
C11 C 0.6960(9) 0.4393(9) 0.1918(5) 0.092(3) Uani 1 1 d . . .
H16 H 0.6377 0.4475 0.1625 0.111 Uiso 1 1 calc R . .
C12 C 0.8693(9) 0.4111(10) 0.2074(5) 0.095(3) Uani 1 1 d . . .
C13 C 0.7816(9) 0.4202(10) 0.1617(5) 0.100(4) Uani 1 1 d . . .
C14 C 0.9107(12) 0.3792(13) 0.0761(6) 0.138(6) Uani 1 1 d . . .
C15 C 0.9557(11) 0.3612(14) 0.0201(6) 0.139(6) Uani 1 1 d . A .
C16 C 1.0679(15) 0.3038(17) -0.0692(8) 0.173(8) Uani 1 1 d . . .
C17 C 0.9876(15) 0.3107(16) -0.1099(7) 0.167(7) Uani 1 1 d . A .
C18 C 1.193(5) 0.187(5) -0.0391(16) 0.56(5) Uani 1 1 d . . .
H18A H 1.2730 0.2014 -0.0290 0.677 Uiso 1 1 calc R . .
H18B H 1.1714 0.2072 0.0059 0.677 Uiso 1 1 calc R . .
C19 C 1.129(5) 0.053(7) -0.053(6) 1.16(18) Uani 1 1 d . . .
H19A H 1.1665 0.0331 -0.0125 1.394 Uiso 1 1 calc R . .
H19B H 1.0547 0.0423 -0.0402 1.394 Uiso 1 1 calc R . .
C20 C 1.101(7) -0.046(6) -0.114(4) 1.03(12) Uani 1 1 d . . .
H20A H 1.0625 -0.1104 -0.0944 1.543 Uiso 1 1 calc R . .
H20B H 1.1697 -0.0463 -0.1288 1.543 Uiso 1 1 calc R . .
H20C H 1.0534 -0.0397 -0.1550 1.543 Uiso 1 1 calc R . .
C21A C 0.834(3) 0.163(3) -0.2143(12) 0.303(16) Uani 0.57(5) 1 d P A 1
H21A H 0.8078 0.1703 -0.2633 0.363 Uiso 0.57(5) 1 calc PR A 1
H21B H 0.8720 0.1145 -0.2213 0.363 Uiso 0.57(5) 1 calc PR A 1
C21B C 0.834(3) 0.163(3) -0.2143(12) 0.303(16) Uani 0.43(5) 1 d P A 2
H21C H 0.7762 0.1875 -0.2017 0.363 Uiso 0.43(5) 1 calc PR A 2
H21D H 0.8168 0.1423 -0.2661 0.363 Uiso 0.43(5) 1 calc PR A 2
C22A C 0.710(6) 0.069(7) -0.200(5) 0.56(9) Uani 0.57(5) 1 d P A 1
H22A H 0.6831 0.0843 -0.1561 0.667 Uiso 0.57(5) 1 calc PR A 1
H22B H 0.6504 0.0507 -0.2413 0.667 Uiso 0.57(5) 1 calc PR A 1
C22B C 0.808(7) 0.064(7) -0.184(4) 0.21(3) Uiso 0.43(5) 1 d P A 2
H22C H 0.7340 0.0113 -0.2035 0.257 Uiso 0.43(5) 1 calc PR A 2
H22D H 0.8156 0.0721 -0.1312 0.257 Uiso 0.43(5) 1 calc PR A 2
C23A C 0.761(11) -0.005(8) -0.195(5) 0.41(6) Uiso 0.57(5) 1 d P A 1
H23A H 0.7069 -0.0706 -0.1848 0.619 Uiso 0.57(5) 1 calc PR A 1
H23B H 0.8236 0.0211 -0.1577 0.619 Uiso 0.57(5) 1 calc PR A 1
H23C H 0.7862 -0.0159 -0.2406 0.619 Uiso 0.57(5) 1 calc PR A 1
C23B C 0.906(8) 0.043(7) -0.213(4) 0.36(6) Uiso 0.43(5) 1 d P A 2
H23D H 0.9064 -0.0227 -0.2002 0.533 Uiso 0.43(5) 1 calc PR A 2
H23E H 0.9759 0.0990 -0.1935 0.533 Uiso 0.43(5) 1 calc PR A 2
H23F H 0.8961 0.0408 -0.2651 0.533 Uiso 0.43(5) 1 calc PR A 2
C24 C 1.0019(10) 0.8086(13) 0.6351(10) 0.117(4) Uani 1 1 d . . .
C25 C 0.8789(10) 0.7467(9) 0.6415(6) 0.089(3) Uani 1 1 d . . .
C26 C 0.8407(9) 0.7431(10) 0.7080(6) 0.098(3) Uani 1 1 d . . .
H106 H 0.8914 0.7769 0.7494 0.117 Uiso 1 1 calc R . .
C27 C 0.7270(10) 0.6894(10) 0.7138(6) 0.096(3) Uani 1 1 d . . .
C28 C 0.6920(15) 0.681(2) 0.7879(9) 0.166(8) Uani 1 1 d . . .
C29 C 0.8277(12) 0.7656(10) 0.3497(7) 0.098(4) Uani 1 1 d . . .
C30 C 0.7808(7) 0.7757(7) 0.4193(5) 0.069(2) Uani 1 1 d . . .
C31 C 0.8046(8) 0.8744(8) 0.4520(6) 0.083(3) Uani 1 1 d . . .
H101 H 0.8504 0.9327 0.4320 0.100 Uiso 1 1 calc R . .
C32 C 0.7594(8) 0.8900(8) 0.5179(6) 0.078(3) Uani 1 1 d . . .
C33 C 0.812(2) 1.0070(11) 0.5639(18) 0.227(14) Uani 1 1 d . . .
C34 C 0.4596(15) 0.8100(13) 0.3778(9) 0.123(5) Uani 1 1 d . . .
C35 C 0.4763(9) 0.7696(9) 0.4490(7) 0.093(3) Uani 1 1 d . . .
C36 C 0.4480(9) 0.8101(8) 0.5100(7) 0.095(4) Uani 1 1 d . . .
H104 H 0.4197 0.8629 0.5064 0.114 Uiso 1 1 calc R . .
C37 C 0.4602(8) 0.7751(8) 0.5757(7) 0.088(3) Uani 1 1 d . . .
C38 C 0.4312(15) 0.8281(12) 0.6406(10) 0.126(5) Uani 1 1 d . . .
Cu2 Cu 0.65252(8) 0.48510(8) 0.40764(5) 0.0606(3) Uani 1 1 d . . .
Er1 Er 0.62023(3) 0.63917(3) 0.53629(2) 0.06048(16) Uani 1 1 d . . .
F1 F 1.0431(7) 0.7621(9) 0.5920(7) 0.222(6) Uani 1 1 d . . .
F2 F 1.0264(7) 0.8970(8) 0.6240(9) 0.241(8) Uani 1 1 d . . .
F3 F 1.0650(8) 0.8138(14) 0.6955(7) 0.268(8) Uani 1 1 d . . .
F4 F 0.6627(16) 0.5802(15) 0.8019(7) 0.277(9) Uani 1 1 d . . .
F5 F 0.7730(8) 0.7342(12) 0.8404(5) 0.241(7) Uani 1 1 d . . .
F6 F 0.6094(9) 0.7023(13) 0.7963(4) 0.224(7) Uani 1 1 d . . .
F7 F 0.8828(8) 0.8540(6) 0.3256(5) 0.167(4) Uani 1 1 d . . .
F8 F 0.8937(10) 0.7169(9) 0.3557(6) 0.204(5) Uani 1 1 d . . .
F9 F 0.7495(9) 0.7117(9) 0.2983(5) 0.188(5) Uani 1 1 d . . .
F10 F 0.747(2) 1.0481(12) 0.5146(11) 0.323(12) Uani 1 1 d . . .
F11 F 0.760(2) 1.0185(8) 0.6036(9) 0.301(11) Uani 1 1 d . . .
F12 F 0.8906(11) 1.0654(9) 0.5417(10) 0.247(7) Uani 1 1 d . . .
F13 F 0.3806(9) 0.8440(9) 0.3687(6) 0.199(5) Uani 1 1 d . . .
F14 F 0.4351(10) 0.7396(10) 0.3215(6) 0.182(4) Uani 1 1 d . . .
F15 F 0.5526(8) 0.8814(9) 0.3637(6) 0.212(6) Uani 1 1 d . . .
F16 F 0.4970(11) 0.9193(8) 0.6584(7) 0.229(6) Uani 1 1 d . . .
F17 F 0.4198(10) 0.7777(7) 0.6962(6) 0.196(5) Uani 1 1 d . . .
F18 F 0.3306(10) 0.8322(11) 0.6280(6) 0.235(6) Uani 1 1 d . . .
N1 N 0.7766(6) 0.4486(6) 0.3859(4) 0.0613(18) Uani 1 1 d . . .
N2 N 0.6097(6) 0.4646(6) 0.3009(4) 0.076(2) Uani 1 1 d . . .
H2A H 0.5439 0.4091 0.2885 0.091 Uiso 1 1 calc R . .
H2B H 0.6008 0.5222 0.2861 0.091 Uiso 1 1 calc R . .
O1 O 0.6944(4) 0.5043(4) 0.5109(3) 0.0593(14) Uani 1 1 d . . .
O2 O 0.5220(4) 0.5109(4) 0.4320(3) 0.0560(13) Uani 1 1 d . . .
O3 O 0.8211(6) 0.7056(5) 0.5828(4) 0.0839(19) Uani 1 1 d . . .
O4 O 0.6461(6) 0.6412(6) 0.6644(4) 0.0843(19) Uani 1 1 d . . .
O5 O 0.7239(5) 0.6867(5) 0.4370(3) 0.0670(15) Uani 1 1 d . . .
O6 O 0.7005(5) 0.8240(5) 0.5534(4) 0.0783(18) Uani 1 1 d . . .
O7 O 0.5185(5) 0.7014(5) 0.4462(4) 0.086(2) Uani 1 1 d . . .
O8 O 0.4909(5) 0.7011(5) 0.5883(4) 0.0827(19) Uani 1 1 d . . .
S1 S 0.9760(3) 0.3901(4) 0.16542(15) 0.1398(16) Uani 1 1 d . . .
S2 S 1.0810(4) 0.3423(5) 0.02475(19) 0.180(2) Uani 1 1 d . . .
S3 S 1.1838(6) 0.2826(7) -0.0976(3) 0.264(4) Uani 1 1 d . . .
S4 S 0.9658(6) 0.2858(6) -0.2034(2) 0.206(3) Uani 1 1 d . . .
S5 S 0.8897(4) 0.3500(5) -0.06932(18) 0.164(2) Uani 1 1 d . . .
S6 S 0.7857(3) 0.4055(4) 0.07020(15) 0.1527(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'
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'
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'
S S 0.1246 0.1234 '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
O1 C1 C2 118.0(7) . .
O1 C1 C6 123.5(8) . .
C2 C1 C6 118.5(8) . .
C3 C2 C1 120.0(7) . .
C4 C3 C2 122.6(8) . .
C5 C4 C3 118.2(9) . .
C4 C5 C6 121.6(8) . .
C1 C6 C5 119.1(8) . .
C1 C6 C7 124.8(8) . .
C5 C6 C7 116.1(7) . .
N1 C7 C6 124.7(8) . .
C10 C8 C9 120.0(8) . .
C10 C8 N1 126.6(8) . .
C9 C8 N1 113.4(7) . .
C8 C10 C12 119.1(8) . .
C10 C12 C13 121.7(8) . .
C10 C12 S1 121.9(8) . .
C13 C12 S1 116.3(7) . .
C15 C14 S1 122.3(10) . .
C15 C14 S6 123.6(10) . .
S1 C14 S6 113.9(6) . .
C14 C15 S2 124.3(10) . .
C14 C15 S5 122.1(10) . .
S2 C15 S5 113.5(6) . .
C17 C16 S3 125.7(12) . .
C17 C16 S2 118.2(11) . .
S3 C16 S2 115.1(9) . .
C16 C17 S4 125.2(12) . .
C16 C17 S5 117.8(11) . .
S4 C17 S5 117.0(9) . .
C11 C13 C12 119.1(9) . .
C11 C13 S6 123.6(8) . .
C12 C13 S6 117.4(7) . .
C9 C11 C13 118.8(9) . .
C11 C9 C8 121.3(8) . .
C11 C9 N2 121.3(8) . .
C8 C9 N2 117.3(7) . .
O5 C30 C31 130.7(9) . .
O5 C30 C29 111.4(9) . .
C31 C30 C29 117.9(9) . .
C30 C31 C32 120.8(9) . .
O6 C32 C31 129.4(9) . .
O6 C32 C33 110.9(11) . .
C31 C32 C33 118.3(10) . .
O7 C35 C36 126.1(11) . .
O7 C35 C34 114.1(11) . .
C36 C35 C34 119.9(11) . .
C37 C36 C35 122.1(9) . .
O3 C25 C26 126.2(11) . .
O3 C25 C24 113.1(11) . .
C26 C25 C24 120.6(12) . .
C25 C26 C27 120.8(11) . .
F2 C24 F1 110.0(17) . .
F2 C24 F3 104.3(15) . .
F1 C24 F3 100.0(13) . .
F2 C24 C25 116.7(13) . .
F1 C24 C25 114.0(12) . .
F3 C24 C25 110.0(14) . .
F8 C29 F9 105.3(12) . .
F8 C29 F7 106.5(11) . .
F9 C29 F7 105.7(12) . .
F8 C29 C30 111.7(11) . .
F9 C29 C30 111.6(10) . .
F7 C29 C30 115.4(10) . .
O4 C27 C26 128.8(11) . .
O4 C27 C28 112.8(11) . .
C26 C27 C28 118.3(12) . .
F13 C34 F15 109.1(13) . .
F13 C34 F14 102.4(15) . .
F15 C34 F14 101.1(15) . .
F13 C34 C35 116.7(13) . .
F15 C34 C35 111.7(14) . .
F14 C34 C35 114.3(12) . .
O8 C37 C36 126.3(10) . .
O8 C37 C38 115.6(12) . .
C36 C37 C38 118.1(11) . .
F16 C38 F17 109.3(18) . .
F16 C38 F18 105.8(13) . .
F17 C38 F18 100.5(13) . .
F16 C38 C37 113.1(12) . .
F17 C38 C37 114.8(11) . .
F18 C38 C37 112.2(15) . .
F6 C28 F5 108(2) . .
F6 C28 F4 104.9(18) . .
F5 C28 F4 104(2) . .
F6 C28 C27 115.8(19) . .
F5 C28 C27 114.5(14) . .
F4 C28 C27 109(2) . .
F11 C33 F12 132.5(18) . .
F11 C33 F10 85(2) . .
F12 C33 F10 85(2) . .
F11 C33 C32 113.9(16) . .
F12 C33 C32 112.9(15) . .
F10 C33 C32 93(2) . .
N1 Cu2 O1 95.2(2) . .
N1 Cu2 O2 175.5(3) . .
O1 Cu2 O2 83.6(2) . .
N1 Cu2 N2 84.5(3) . .
O1 Cu2 N2 179.7(2) . .
O2 Cu2 N2 96.6(2) . .
N1 Cu2 Er1 133.7(2) . .
O1 Cu2 Er1 47.59(14) . .
O2 Cu2 Er1 47.76(16) . .
N2 Cu2 Er1 132.75(19) . .
O6 Er1 O2 144.27(18) . 2_666
O6 Er1 O4 88.2(2) . .
O2 Er1 O4 71.4(2) 2_666 .
O6 Er1 O5 75.6(2) . .
O2 Er1 O5 137.57(19) 2_666 .
O4 Er1 O5 141.6(2) . .
O6 Er1 O8 71.6(2) . .
O2 Er1 O8 73.90(18) 2_666 .
O4 Er1 O8 70.1(2) . .
O5 Er1 O8 132.8(2) . .
O6 Er1 O1 133.7(2) . .
O2 Er1 O1 78.67(17) 2_666 .
O4 Er1 O1 95.63(19) . .
O5 Er1 O1 73.18(18) . .
O8 Er1 O1 151.9(2) . .
O6 Er1 O7 72.8(2) . .
O2 Er1 O7 103.1(2) 2_666 .
O4 Er1 O7 138.2(2) . .
O5 Er1 O7 69.8(2) . .
O8 Er1 O7 68.7(2) . .
O1 Er1 O7 124.6(2) . .
O6 Er1 O2 133.5(2) . .
O2 Er1 O2 68.12(19) 2_666 .
O4 Er1 O2 137.4(2) . .
O5 Er1 O2 71.21(18) . .
O8 Er1 O2 109.8(2) . .
O1 Er1 O2 64.10(17) . .
O7 Er1 O2 65.7(2) . .
O6 Er1 O3 68.2(2) . .
O2 Er1 O3 126.35(19) 2_666 .
O4 Er1 O3 69.7(2) . .
O5 Er1 O3 72.0(2) . .
O8 Er1 O3 122.8(2) . .
O1 Er1 O3 70.1(2) . .
O7 Er1 O3 130.5(2) . .
O2 Er1 O3 127.41(19) . .
O6 Er1 Cu2 127.00(15) . .
O2 Er1 Cu2 87.60(12) 2_666 .
O4 Er1 Cu2 131.08(16) . .
O5 Er1 Cu2 51.42(14) . .
O8 Er1 Cu2 145.89(17) . .
O1 Er1 Cu2 35.94(12) . .
O7 Er1 Cu2 88.69(16) . .
O2 Er1 Cu2 36.14(11) . .
O3 Er1 Cu2 91.28(16) . .
C7 N1 C8 119.9(7) . .
C7 N1 Cu2 124.7(6) . .
C8 N1 Cu2 115.0(5) . .
C9 N2 Cu2 109.2(5) . .
C1 O1 Cu2 124.3(5) . .
C1 O1 Er1 137.5(5) . .
Cu2 O1 Er1 96.5(2) . .
Cu2 O2 Er1 113.4(2) . 2_666
Cu2 O2 Er1 96.1(2) . .
Er1 O2 Er1 111.88(19) 2_666 .
C27 O4 Er1 134.2(7) . .
C37 O8 Er1 132.1(6) . .
C35 O7 Er1 133.4(8) . .
C25 O3 Er1 135.5(7) . .
C32 O6 Er1 132.6(6) . .
C30 O5 Er1 130.9(6) . .
C12 S1 C14 95.7(5) . .
C15 S2 C16 95.2(7) . .
C16 S3 C18 99.9(14) . .
C17 S4 C21A 98.9(10) . .
C17 S5 C15 94.9(6) . .
C13 S6 C14 96.3(5) . .
C33 F10 F11 38.4(8) . .
C33 F11 F10 57(2) . .
C19 C18 S3 129(5) . .
C20 C19 C18 142(10) . .
C22A C21A S4 163(4) . .
C23A C22A C21A 90(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.335(9) .
C1 C2 1.392(11) .
C1 C6 1.404(10) .
C2 C3 1.384(11) .
C3 C4 1.380(12) .
C4 C5 1.349(12) .
C5 C6 1.433(11) .
C6 C7 1.459(11) .
C7 N1 1.292(10) .
C8 C10 1.373(10) .
C8 C9 1.388(11) .
C8 N1 1.433(10) .
C9 C11 1.384(11) .
C9 N2 1.471(10) .
C10 C12 1.377(12) .
C11 C13 1.389(12) .
C12 C13 1.395(13) .
C12 S1 1.756(9) .
C13 S6 1.721(10) .
C14 C15 1.302(14) .
C14 S1 1.766(12) .
C14 S6 1.774(12) .
C15 S2 1.725(12) .
C15 S5 1.769(12) .
C16 C17 1.260(18) .
C16 S3 1.752(14) .
C16 S2 1.775(14) .
C17 S4 1.735(13) .
C17 S5 1.764(13) .
C18 C19 1.70(9) .
C18 S3 1.80(4) .
C19 C20 1.63(8) .
C21A C22A 1.71(7) .
C21A S4 1.88(4) .
C22A C23A 1.40(10) .
C22B C23B 1.54(10) .
C24 F2 1.177(16) .
C24 F1 1.270(16) .
C24 F3 1.305(16) .
C25 O3 1.233(11) .
C25 C26 1.383(14) .
C25 C24 1.517(16) .
C26 C27 1.394(14) .
C27 O4 1.260(12) .
C27 C28 1.502(19) .
C28 F6 1.23(2) .
C28 F5 1.311(18) .
C28 F4 1.35(3) .
C29 F8 1.266(14) .
C29 F9 1.281(14) .
C29 F7 1.298(12) .
C30 O5 1.259(10) .
C30 C31 1.362(13) .
C30 C29 1.510(13) .
C31 C32 1.454(13) .
C32 O6 1.231(11) .
C32 C33 1.64(2) .
C33 F11 1.091(14) .
C33 F12 1.173(15) .
C33 F10 1.47(3) .
C34 F13 1.271(14) .
C34 F15 1.303(17) .
C34 F14 1.310(16) .
C35 O7 1.249(11) .
C35 C36 1.378(15) .
C35 C34 1.506(17) .
C36 C37 1.368(15) .
C37 O8 1.250(11) .
C37 C38 1.524(16) .
C38 F16 1.223(16) .
C38 F17 1.282(16) .
C38 F18 1.317(17) .
Cu2 N1 1.918(6) .
Cu2 O1 1.927(5) .
Cu2 O2 1.935(4) .
Cu2 N2 1.991(7) .
Cu2 Er1 3.2627(10) .
Er1 O6 2.345(6) .
Er1 O2 2.356(5) 2_666
Er1 O4 2.386(7) .
Er1 O5 2.387(5) .
Er1 O8 2.395(6) .
Er1 O1 2.424(5) .
Er1 O7 2.426(6) .
Er1 O2 2.429(5) .
Er1 O3 2.444(7) .
O2 Er1 2.356(5) 2_666
F10 F11 1.75(2) .
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 0.500 0.998 0.000 725 90 ' '
