#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:01:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179609 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/73/4507342.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_4507342
loop_
_publ_author_name
'Xu, Hai-Bing'
'Deng, Jian-Guo'
'Zhang, Li-Yi'
'Chen, Zhong-Ning'
_publ_section_title
;
 Structural and Photophysical Studies on Geometric (Er2Yb2/Yb2Er2) and
 Configurational (EuTb3/Eu3Tb) Isomers of Heterotetranuclear
 Lanthanide(III) Complexes
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              849
_journal_paper_doi               10.1021/cg3015546
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C74 H44 Er2 F24 N6 O17 Yb2'
_chemical_formula_weight         2425.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 101.432(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.969(4)
_cell_length_b                   24.709(3)
_cell_length_c                   13.227(3)
_cell_measurement_reflns_used    1076
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0200
_cell_measurement_theta_min      2.4561
_cell_volume                     4154.5(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         7540
_exptl_absorpt_coefficient_mu    4.351
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7423
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.48
_refine_diff_density_max         2.998
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1129P)²+18.2738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                5781
_reflns_number_total             7251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3015546_si_003.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4154.6(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4507342
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Yb1 Yb 0.64178(4) 0.898430(17) 0.51914(4) 0.0449(2) Uani 1 1 d . . .
Er1 Er 0.40499(4) 0.971988(17) 0.57709(4) 0.0414(2) Uani 1 1 d . . .
O1 O 0.6889(6) 0.9849(3) 0.5731(5) 0.0474(18) Uani 1 1 d . . .
O2 O 0.6826(6) 0.9510(3) 0.3841(6) 0.0483(17) Uani 1 1 d . . .
O3 O 0.5289(7) 0.9060(3) 0.6366(6) 0.0500(18) Uani 1 1 d . . .
O4 O 0.4996(5) 0.9514(3) 0.4525(5) 0.0413(15) Uani 1 1 d . . .
O5 O 0.6330(7) 0.8078(3) 0.5634(6) 0.056(2) Uani 1 1 d . . .
O6 O 0.5599(6) 0.8520(3) 0.3691(5) 0.0512(18) Uani 1 1 d . . .
O7 O 0.3240(7) 0.8940(3) 0.5006(7) 0.061(2) Uani 1 1 d . . .
O8 O 0.3181(7) 0.9311(3) 0.6950(7) 0.066(2) Uani 1 1 d . . .
N1 N 0.7741(8) 0.8983(4) 0.6807(7) 0.057(3) Uani 1 1 d . . .
N2 N 0.7921(8) 0.8607(4) 0.4499(7) 0.056(2) Uani 1 1 d . . .
N3 N 0.5128(7) 0.9944(4) 0.7489(6) 0.046(2) Uani 1 1 d . . .
C1 C 0.8142(13) 0.8555(7) 0.7345(10) 0.085(5) Uani 1 1 d . . .
H1A H 0.7998 0.8213 0.7057 0.103 Uiso 1 1 calc R . .
C2 C 0.8768(14) 0.8598(7) 0.8322(13) 0.093(5) Uani 1 1 d . . .
H2A H 0.9028 0.8284 0.8670 0.111 Uiso 1 1 calc R . .
C3 C 0.9013(14) 0.9081(6) 0.8782(11) 0.086(5) Uani 1 1 d . . .
H3A H 0.9453 0.9106 0.9427 0.103 Uiso 1 1 calc R . .
C4 C 0.8574(11) 0.9551(7) 0.8247(11) 0.074(4) Uani 1 1 d . . .
C5 C 0.8717(14) 1.0080(7) 0.8656(13) 0.094(5) Uani 1 1 d . . .
H5A H 0.9137 1.0131 0.9305 0.113 Uiso 1 1 calc R . .
C6 C 0.8271(14) 1.0500(7) 0.8141(13) 0.091(5) Uani 1 1 d . . .
H6A H 0.8372 1.0840 0.8444 0.109 Uiso 1 1 calc R . .
C7 C 0.7625(12) 1.0452(5) 0.7112(14) 0.082(4) Uani 1 1 d . . .
H7A H 0.7319 1.0759 0.6772 0.098 Uiso 1 1 calc R . .
C8 C 0.7462(9) 0.9947(5) 0.6634(10) 0.054(3) Uani 1 1 d . . .
C9 C 0.7941(9) 0.9479(5) 0.7257(10) 0.057(3) Uani 1 1 d . . .
C10 C 0.8480(12) 0.8154(6) 0.4801(13) 0.082(4) Uani 1 1 d . . .
H10C H 0.8378 0.7988 0.5404 0.098 Uiso 1 1 calc R . .
C11 C 0.9192(14) 0.7920(8) 0.4285(16) 0.107(6) Uani 1 1 d . . .
H11A H 0.9565 0.7612 0.4544 0.128 Uiso 1 1 calc R . .
C12 C 0.9334(15) 0.8146(7) 0.3399(17) 0.107(7) Uani 1 1 d . . .
H12A H 0.9783 0.7984 0.3021 0.128 Uiso 1 1 calc R . .
C13 C 0.8793(12) 0.8638(7) 0.3031(12) 0.079(4) Uani 1 1 d . . .
C14 C 0.8937(17) 0.8912(8) 0.2129(17) 0.113(7) Uani 1 1 d . . .
H14A H 0.9394 0.8775 0.1733 0.136 Uiso 1 1 calc R . .
C15 C 0.8411(16) 0.9365(8) 0.1857(14) 0.109(6) Uani 1 1 d . . .
H15A H 0.8537 0.9551 0.1282 0.131 Uiso 1 1 calc R . .
C16 C 0.7655(12) 0.9585(6) 0.2406(11) 0.076(4) Uani 1 1 d . . .
H16A H 0.7272 0.9893 0.2170 0.092 Uiso 1 1 calc R . .
C17 C 0.7513(9) 0.9328(5) 0.3285(10) 0.056(3) Uani 1 1 d . . .
C18 C 0.8077(10) 0.8853(5) 0.3616(10) 0.057(3) Uani 1 1 d . . .
C19 C 0.5190(11) 1.0402(5) 0.8005(8) 0.055(3) Uani 1 1 d . . .
H19A H 0.4890 1.0710 0.7663 0.066 Uiso 1 1 calc R . .
C20 C 0.5682(14) 1.0448(6) 0.9035(10) 0.079(4) Uani 1 1 d . . .
H20A H 0.5755 1.0784 0.9360 0.095 Uiso 1 1 calc R . .
C21 C 0.6047(13) 0.9999(7) 0.9546(10) 0.079(4) Uani 1 1 d . . .
H21A H 0.6346 1.0023 1.0245 0.095 Uiso 1 1 calc R . .
C22 C 0.5992(12) 0.9500(6) 0.9062(10) 0.068(4) Uani 1 1 d . . .
C23 C 0.6293(14) 0.9001(7) 0.9565(13) 0.087(5) Uani 1 1 d . . .
H23A H 0.6558 0.8997 1.0272 0.105 Uiso 1 1 calc R . .
C24 C 0.6197(15) 0.8524(7) 0.9017(12) 0.096(6) Uani 1 1 d . . .
H24A H 0.6368 0.8197 0.9357 0.115 Uiso 1 1 calc R . .
C25 C 0.5834(13) 0.8533(5) 0.7926(11) 0.074(4) Uani 1 1 d . . .
H25A H 0.5779 0.8211 0.7557 0.088 Uiso 1 1 calc R . .
C26 C 0.5562(10) 0.9019(5) 0.7404(10) 0.057(3) Uani 1 1 d . . .
C27 C 0.5565(10) 0.9491(5) 0.8000(8) 0.052(3) Uani 1 1 d . . .
C101 C 0.6318(9) 0.7141(4) 0.5756(9) 0.074(4) Uani 1 1 d D . .
F1 F 0.5541(16) 0.7097(9) 0.6260(17) 0.120(6) Uani 0.50 1 d PDU A 2
F2 F 0.7183(15) 0.7140(8) 0.6468(15) 0.114(6) Uani 0.50 1 d PDU A 2
F3 F 0.6320(19) 0.6686(6) 0.5239(15) 0.101(6) Uani 0.50 1 d PDU A 2
F1A F 0.622(2) 0.7195(8) 0.6728(11) 0.114(6) Uani 0.50 1 d PDU A 1
F2A F 0.7277(12) 0.6947(9) 0.581(2) 0.130(7) Uani 0.50 1 d PDU A 1
F3A F 0.5687(18) 0.6734(8) 0.5408(18) 0.120(7) Uani 0.50 1 d PDU A 1
C102 C 0.6154(9) 0.7650(4) 0.5101(9) 0.050(3) Uani 1 1 d . A .
C103 C 0.5880(9) 0.7606(4) 0.4095(8) 0.047(3) Uani 1 1 d . . .
H10A H 0.5874 0.7261 0.3813 0.057 Uiso 1 1 calc R A .
C104 C 0.5604(10) 0.8026(5) 0.3429(10) 0.058(3) Uani 1 1 d . A .
C105 C 0.5282(10) 0.7925(4) 0.2292(10) 0.083(4) Uani 1 1 d D . .
F4 F 0.4337(14) 0.8121(11) 0.195(2) 0.133(10) Uani 0.50 1 d PDU A 2
F5 F 0.526(2) 0.7429(5) 0.1935(17) 0.116(9) Uani 0.50 1 d PDU A 2
F6 F 0.5911(19) 0.8194(9) 0.1802(15) 0.118(7) Uani 0.50 1 d PDU A 2
F4A F 0.465(2) 0.7504(8) 0.210(2) 0.123(9) Uani 0.50 1 d PDU A 1
F5A F 0.6097(16) 0.7813(12) 0.1875(19) 0.148(9) Uani 0.50 1 d PDU A 1
F6A F 0.478(2) 0.8317(7) 0.1733(17) 0.121(9) Uani 0.50 1 d PDU A 1
C106 C 0.2760(10) 0.8033(5) 0.4621(13) 0.099(5) Uani 1 1 d D . .
F7 F 0.310(2) 0.8113(8) 0.3756(15) 0.110(6) Uani 0.50 1 d PDU B 2
F8 F 0.331(2) 0.7600(8) 0.5043(18) 0.134(7) Uani 0.50 1 d PDU B 2
F9 F 0.1787(12) 0.7867(10) 0.439(2) 0.122(7) Uani 0.50 1 d PDU B 2
F7A F 0.3610(15) 0.7862(11) 0.435(2) 0.136(8) Uani 0.50 1 d PDU B 1
F8A F 0.227(2) 0.7627(8) 0.4966(19) 0.134(8) Uani 0.50 1 d PDU B 1
F9A F 0.210(2) 0.8194(9) 0.3773(17) 0.137(7) Uani 0.50 1 d PDU B 1
C107 C 0.2949(11) 0.8502(5) 0.5372(13) 0.075(4) Uani 1 1 d . B .
C108 C 0.2773(14) 0.8424(6) 0.6358(13) 0.089(5) Uani 1 1 d . . .
H10B H 0.2577 0.8083 0.6551 0.107 Uiso 1 1 calc R B .
C109 C 0.2882(14) 0.8845(5) 0.7067(13) 0.083(5) Uani 1 1 d . B .
C110 C 0.2633(13) 0.8723(5) 0.8118(13) 0.121(8) Uani 1 1 d D . .
F10 F 0.1587(14) 0.8700(12) 0.7968(18) 0.145(7) Uani 0.50 1 d PDU B 2
F11 F 0.295(2) 0.9075(9) 0.8849(16) 0.138(7) Uani 0.50 1 d PDU B 2
F12 F 0.295(2) 0.8235(7) 0.847(2) 0.154(8) Uani 0.50 1 d PDU B 2
F10A F 0.202(2) 0.9102(9) 0.8387(19) 0.143(7) Uani 0.50 1 d PDU B 1
F11A F 0.3515(17) 0.8738(12) 0.8832(17) 0.153(8) Uani 0.50 1 d PDU B 1
F12A F 0.220(2) 0.8249(7) 0.8200(19) 0.143(7) Uani 0.50 1 d PDU B 1
O01 O 0.0399(15) 0.9538(9) 0.5353(17) 0.213(10) 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'
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'
F F 0.0171 0.0103 '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'
Yb Yb -0.3850 5.5486 '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 Yb1 O1 74.5(2) . .
O4 Yb1 O5 124.9(3) . .
O1 Yb1 O5 147.3(3) . .
O4 Yb1 O3 69.4(2) . .
O1 Yb1 O3 83.2(3) . .
O5 Yb1 O3 80.9(3) . .
O4 Yb1 O2 71.2(2) . .
O1 Yb1 O2 68.7(3) . .
O5 Yb1 O2 138.9(3) . .
O3 Yb1 O2 136.4(2) . .
O4 Yb1 O6 76.1(2) . .
O1 Yb1 O6 139.7(2) . .
O5 Yb1 O6 72.9(3) . .
O3 Yb1 O6 111.1(3) . .
O2 Yb1 O6 76.2(3) . .
O4 Yb1 N1 134.8(3) . .
O1 Yb1 N1 68.5(3) . .
O5 Yb1 N1 80.9(3) . .
O3 Yb1 N1 81.0(3) . .
O2 Yb1 N1 115.9(3) . .
O6 Yb1 N1 148.4(3) . .
O4 Yb1 N2 134.5(3) . .
O1 Yb1 N2 106.5(3) . .
O5 Yb1 N2 79.2(3) . .
O3 Yb1 N2 155.5(3) . .
O2 Yb1 N2 67.5(3) . .
O6 Yb1 N2 76.3(3) . .
N1 Yb1 N2 81.8(3) . .
O4 Yb1 C8 91.0(3) . .
O1 Yb1 C8 20.3(3) . .
O5 Yb1 C8 127.3(3) . .
O3 Yb1 C8 77.9(3) . .
O2 Yb1 C8 84.8(3) . .
O6 Yb1 C8 159.6(3) . .
N1 Yb1 C8 48.6(3) . .
N2 Yb1 C8 103.3(3) . .
O4 Yb1 Er1 42.23(17) . 3_676
O1 Yb1 Er1 43.03(17) . 3_676
O5 Yb1 Er1 166.5(2) . 3_676
O3 Yb1 Er1 94.78(17) . 3_676
O2 Yb1 Er1 42.10(17) . 3_676
O6 Yb1 Er1 97.13(18) . 3_676
N1 Yb1 Er1 111.2(2) . 3_676
N2 Yb1 Er1 107.7(2) . 3_676
C8 Yb1 Er1 63.3(2) . 3_676
O4 Yb1 Er1 34.69(17) . .
O1 Yb1 Er1 70.5(2) . .
O5 Yb1 Er1 109.3(2) . .
O3 Yb1 Er1 35.61(17) . .
O2 Yb1 Er1 101.72(17) . .
O6 Yb1 Er1 99.0(2) . .
N1 Yb1 Er1 106.2(2) . .
N2 Yb1 Er1 168.9(2) . .
C8 Yb1 Er1 77.6(2) . .
Er1 Yb1 Er1 62.493(16) 3_676 .
O4 Er1 O3 69.8(2) . .
O4 Er1 O2 133.9(2) . 3_676
O3 Er1 O2 146.9(3) . 3_676
O4 Er1 O8 141.5(3) . .
O3 Er1 O8 82.1(3) . .
O2 Er1 O8 83.3(3) 3_676 .
O4 Er1 O7 76.3(3) . .
O3 Er1 O7 77.7(3) . .
O2 Er1 O7 125.1(3) 3_676 .
O8 Er1 O7 72.3(3) . .
O4 Er1 O4 71.6(3) . 3_676
O3 Er1 O4 105.9(3) . 3_676
O2 Er1 O4 70.9(3) 3_676 3_676
O8 Er1 O4 143.8(3) . 3_676
O7 Er1 O4 143.7(3) . 3_676
O4 Er1 O1 75.9(3) . 3_676
O3 Er1 O1 144.0(3) . 3_676
O2 Er1 O1 68.0(3) 3_676 3_676
O8 Er1 O1 121.4(3) . 3_676
O7 Er1 O1 84.0(3) . 3_676
O4 Er1 O1 72.3(2) 3_676 3_676
O4 Er1 N3 114.9(3) . .
O3 Er1 N3 67.6(3) . .
O2 Er1 N3 80.0(3) 3_676 .
O8 Er1 N3 75.2(3) . .
O7 Er1 N3 134.9(3) . .
O4 Er1 N3 75.6(3) 3_676 .
O1 Er1 N3 140.3(3) 3_676 .
O4 Er1 Yb1 91.21(17) . 3_676
O3 Er1 Yb1 146.9(2) . 3_676
O2 Er1 Yb1 42.71(18) 3_676 3_676
O8 Er1 Yb1 125.2(2) . 3_676
O7 Er1 Yb1 125.2(2) . 3_676
O4 Er1 Yb1 41.17(17) 3_676 3_676
O1 Er1 Yb1 41.42(17) 3_676 3_676
N3 Er1 Yb1 99.0(2) . 3_676
O4 Er1 Er1 36.14(17) . 3_676
O3 Er1 Er1 87.6(2) . 3_676
O2 Er1 Er1 102.71(18) 3_676 3_676
O8 Er1 Er1 168.4(2) . 3_676
O7 Er1 Er1 110.9(2) . 3_676
O4 Er1 Er1 35.44(17) 3_676 3_676
O1 Er1 Er1 70.3(2) 3_676 3_676
N3 Er1 Er1 95.9(2) . 3_676
Yb1 Er1 Er1 62.939(17) 3_676 3_676
O4 Er1 Yb1 34.54(17) . .
O3 Er1 Yb1 36.12(18) . .
O2 Er1 Yb1 153.07(19) 3_676 .
O8 Er1 Yb1 116.7(2) . .
O7 Er1 Yb1 80.1(2) . .
O4 Er1 Yb1 82.95(17) 3_676 .
O1 Er1 Yb1 110.48(19) 3_676 .
N3 Er1 Yb1 87.7(2) . .
Yb1 Er1 Yb1 117.507(16) 3_676 .
Er1 Er1 Yb1 54.568(18) 3_676 .
C8 O1 Yb1 121.9(7) . .
C8 O1 Er1 142.5(7) . 3_676
Yb1 O1 Er1 95.6(2) . 3_676
C17 O2 Er1 143.4(7) . 3_676
C17 O2 Yb1 120.4(7) . .
Er1 O2 Yb1 95.2(3) 3_676 .
C26 O3 Er1 115.0(6) . .
C26 O3 Yb1 126.5(7) . .
Er1 O3 Yb1 108.3(3) . .
Yb1 O4 Er1 110.8(3) . .
Yb1 O4 Er1 96.6(3) . 3_676
Er1 O4 Er1 108.4(3) . 3_676
C102 O5 Yb1 132.6(7) . .
C104 O6 Yb1 132.3(8) . .
C107 O7 Er1 132.9(9) . .
C109 O8 Er1 134.0(9) . .
C1 N1 C9 117.6(11) . .
C1 N1 Yb1 126.8(9) . .
C9 N1 Yb1 114.7(7) . .
C10 N2 C18 117.4(11) . .
C10 N2 Yb1 128.0(9) . .
C18 N2 Yb1 113.9(7) . .
C19 N3 C27 118.0(10) . .
C19 N3 Er1 129.2(7) . .
C27 N3 Er1 111.8(7) . .
N1 C1 C2 122.3(15) . .
C3 C2 C1 122.0(15) . .
C2 C3 C4 117.6(13) . .
C9 C4 C5 118.7(14) . .
C9 C4 C3 117.5(13) . .
C5 C4 C3 123.8(13) . .
C6 C5 C4 121.5(14) . .
C5 C6 C7 122.3(14) . .
C8 C7 C6 120.2(14) . .
O1 C8 C7 126.3(12) . .
O1 C8 C9 117.8(10) . .
C7 C8 C9 115.8(12) . .
O1 C8 Yb1 37.8(5) . .
C7 C8 Yb1 161.6(10) . .
C9 C8 Yb1 80.3(7) . .
N1 C9 C4 122.9(12) . .
N1 C9 C8 115.8(10) . .
C4 C9 C8 121.3(12) . .
N2 C10 C11 125.1(16) . .
C12 C11 C10 118.5(15) . .
C11 C12 C13 120.3(14) . .
C14 C13 C18 119.3(14) . .
C14 C13 C12 123.5(14) . .
C18 C13 C12 117.2(14) . .
C15 C14 C13 119.2(15) . .
C14 C15 C16 123.2(16) . .
C17 C16 C15 118.4(14) . .
O2 C17 C16 121.9(11) . .
O2 C17 C18 118.0(11) . .
C16 C17 C18 120.1(11) . .
N2 C18 C17 118.8(11) . .
N2 C18 C13 121.4(12) . .
C17 C18 C13 119.8(12) . .
N3 C19 C20 123.2(12) . .
C21 C20 C19 118.4(14) . .
C20 C21 C22 121.7(13) . .
C21 C22 C27 116.7(12) . .
C21 C22 C23 125.0(13) . .
C27 C22 C23 118.3(13) . .
C24 C23 C22 120.6(14) . .
C23 C24 C25 119.7(13) . .
C26 C25 C24 121.0(13) . .
O3 C26 C25 123.8(11) . .
O3 C26 C27 118.6(10) . .
C25 C26 C27 117.6(12) . .
N3 C27 C22 121.5(11) . .
N3 C27 C26 116.5(10) . .
C22 C27 C26 122.0(11) . .
F2 C101 F3 106.4(11) . .
F2 C101 F1 105.5(11) . .
F3 C101 F1 105.8(12) . .
F2 C101 F3A 129.1(17) . .
F3 C101 F3A 40.0(12) . .
F1 C101 F3A 68.2(12) . .
F2 C101 F2A 45.6(11) . .
F3 C101 F2A 67.6(12) . .
F1 C101 F2A 138.4(17) . .
F3A C101 F2A 104.7(12) . .
F2 C101 F1A 62.2(12) . .
F3 C101 F1A 127.0(17) . .
F1 C101 F1A 44.7(11) . .
F3A C101 F1A 104.2(12) . .
F2A C101 F1A 104.6(12) . .
F2 C101 C102 114.5(12) . .
F3 C101 C102 115.1(13) . .
F1 C101 C102 108.9(12) . .
F3A C101 C102 115.1(14) . .
F2A C101 C102 110.8(13) . .
F1A C101 C102 116.3(13) . .
O5 C102 C103 128.0(10) . .
O5 C102 C101 112.6(10) . .
C103 C102 C101 119.4(10) . .
C102 C103 C104 125.3(10) . .
O6 C104 C103 124.8(11) . .
O6 C104 C105 114.7(11) . .
C103 C104 C105 120.4(10) . .
F5 C105 F6A 121(2) . .
F5 C105 F4 105.6(13) . .
F6A C105 F4 37.5(13) . .
F5 C105 F5A 67.3(13) . .
F6A C105 F5A 105.6(13) . .
F4 C105 F5A 135(2) . .
F5 C105 F6 105.4(12) . .
F6A C105 F6 68.6(14) . .
F4 C105 F6 105.6(12) . .
F5A C105 F6 43.3(12) . .
F5 C105 F4A 39.4(13) . .
F6A C105 F4A 104.6(12) . .
F4 C105 F4A 73.7(15) . .
F5A C105 F4A 106.1(12) . .
F6 C105 F4A 136.6(18) . .
F5 C105 C104 119.9(14) . .
F6A C105 C104 116.8(14) . .
F4 C105 C104 110.0(17) . .
F5A C105 C104 111.6(14) . .
F6 C105 C104 109.4(12) . .
F4A C105 C104 111.4(15) . .
F7A C106 F9 132(2) . .
F7A C106 F8A 109.9(13) . .
F9 C106 F8A 48.1(12) . .
F7A C106 F7 50.4(13) . .
F9 C106 F7 108.6(13) . .
F8A C106 F7 133.0(19) . .
F7A C106 F9A 108.0(14) . .
F9 C106 F9A 57.6(12) . .
F8A C106 F9A 104.3(13) . .
F7 C106 F9A 59.7(12) . .
F7A C106 F8 56.0(13) . .
F9 C106 F8 105.0(12) . .
F8A C106 F8 60.2(12) . .
F7 C106 F8 103.7(12) . .
F9A C106 F8 142(2) . .
F7A C106 C107 113.1(15) . .
F9 C106 C107 114.7(15) . .
F8A C106 C107 112.5(16) . .
F7 C106 C107 114.4(13) . .
F9A C106 C107 108.5(15) . .
F8 C106 C107 109.4(16) . .
O7 C107 C108 126.5(12) . .
O7 C107 C106 115.0(13) . .
C108 C107 C106 118.5(12) . .
C107 C108 C109 121.3(13) . .
O8 C109 C108 127.3(14) . .
O8 C109 C110 115.5(12) . .
C108 C109 C110 117.2(11) . .
F11 C110 F12A 128(2) . .
F11 C110 F10A 56.3(13) . .
F12A C110 F10A 108.6(14) . .
F11 C110 F12 108.4(14) . .
F12A C110 F12 43.0(13) . .
F10A C110 F12 135(2) . .
F11 C110 F10 107.5(14) . .
F12A C110 F10 62.1(13) . .
F10A C110 F10 54.8(13) . .
F12 C110 F10 104.2(13) . .
F11 C110 F11A 49.9(14) . .
F12A C110 F11A 106.9(13) . .
F10A C110 F11A 105.4(14) . .
F12 C110 F11A 67.4(14) . .
F10 C110 F11A 144(2) . .
F11 C110 C109 116.8(15) . .
F12A C110 C109 115.3(16) . .
F10A C110 C109 110.6(15) . .
F12 C110 C109 113.4(18) . .
F10 C110 C109 105.5(17) . .
F11A C110 C109 109.5(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O4 2.289(7) .
Yb1 O1 2.296(7) .
Yb1 O5 2.324(7) .
Yb1 O3 2.344(8) .
Yb1 O2 2.353(7) .
Yb1 O6 2.355(7) .
Yb1 N1 2.461(9) .
Yb1 N2 2.493(10) .
Yb1 C8 3.179(12) .
Yb1 Er1 3.4545(7) 3_676
Yb1 Er1 3.7755(11) .
Er1 O4 2.298(7) .
Er1 O3 2.315(7) .
Er1 O2 2.326(7) 3_676
Er1 O8 2.328(8) .
Er1 O7 2.329(8) .
Er1 O4 2.337(7) 3_676
Er1 O1 2.368(7) 3_676
Er1 N3 2.483(9) .
Er1 Yb1 3.4545(7) 3_676
Er1 Er1 3.7604(11) 3_676
O1 C8 1.297(14) .
O1 Er1 2.368(7) 3_676
O2 C17 1.339(13) .
O2 Er1 2.326(7) 3_676
O3 C26 1.353(15) .
O4 Er1 2.337(7) 3_676
O5 C102 1.267(13) .
O6 C104 1.270(13) .
O7 C107 1.272(15) .
O8 C109 1.234(14) .
N1 C1 1.322(17) .
N1 C9 1.363(15) .
N2 C10 1.349(17) .
N2 C18 1.368(16) .
N3 C19 1.315(14) .
N3 C27 1.372(13) .
C1 C2 1.39(2) .
C2 C3 1.35(2) .
C3 C4 1.42(2) .
C4 C9 1.413(17) .
C4 C5 1.41(2) .
C5 C6 1.31(2) .
C6 C7 1.46(2) .
C7 C8 1.396(18) .
C8 C9 1.484(17) .
C10 C11 1.38(2) .
C11 C12 1.34(2) .
C12 C13 1.44(2) .
C13 C14 1.42(2) .
C13 C18 1.423(18) .
C14 C15 1.32(2) .
C15 C16 1.44(2) .
C16 C17 1.367(18) .
C17 C18 1.407(17) .
C19 C20 1.390(17) .
C20 C21 1.34(2) .
C21 C22 1.39(2) .
C22 C27 1.404(16) .
C22 C23 1.417(19) .
C23 C24 1.38(2) .
C24 C25 1.43(2) .
C25 C26 1.394(17) .
C26 C27 1.407(16) .
C101 F2 1.313(9) .
C101 F3 1.316(9) .
C101 F1 1.318(9) .
C101 F3A 1.321(9) .
C101 F2A 1.322(9) .
C101 F1A 1.322(9) .
C101 C102 1.517(16) .
C102 C103 1.312(15) .
C103 C104 1.361(16) .
C104 C105 1.500(17) .
C105 F5 1.310(9) .
C105 F6A 1.311(9) .
C105 F4 1.312(10) .
C105 F5A 1.316(10) .
C105 F6 1.319(10) .
C105 F4A 1.320(10) .
C106 F7A 1.293(10) .
C106 F9 1.304(9) .
C106 F8A 1.313(9) .
C106 F7 1.322(10) .
C106 F9A 1.331(10) .
C106 F8 1.343(10) .
C106 C107 1.52(2) .
C107 C108 1.38(2) .
C108 C109 1.39(2) .
C109 C110 1.52(2) .
C110 F11 1.307(10) .
C110 F12A 1.313(9) .
C110 F10A 1.321(10) .
C110 F12 1.327(10) .
C110 F10 1.332(10) .
C110 F11A 1.333(10) .
