#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/56/4505610.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_4505610
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Lanthanide Ion Complexes with 2-, 3-, or 4-Sulfobenzoate and
 Cucurbit[6]uril
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1632
_journal_paper_doi               10.1021/cg2016808
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C52 H65 Er2 F6 N24 O38.5 S4'
_chemical_formula_weight         2219.04
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.784(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1723(4)
_cell_length_b                   17.3255(5)
_cell_length_c                   15.1843(3)
_cell_measurement_reflns_used    78511
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.77
_cell_volume                     3680.01(17)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and two ω scans with 2° steps (282 frames)'
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78511
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2214
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.846
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11207
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                9032
_reflns_number_total             11207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2016808_si_002.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C52 H65 Er2 F6 N24 O38.50 S4'
_cod_database_code               4505610
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
Er Er 0.632438(8) 0.480737(7) 0.930435(8) 0.01958(5) Uani 1 1 d .
S1 S 0.50136(5) 0.76073(4) 1.00316(4) 0.02150(14) Uani 1 1 d .
S2 S 0.20459(6) 0.97555(4) 0.91017(5) 0.02724(17) Uani 1 1 d .
O1 O 0.50539(14) 0.56486(12) 0.87546(13) 0.0228(4) Uani 1 1 d .
O2 O 0.44407(14) 0.57723(11) 0.98612(12) 0.0222(4) Uani 1 1 d .
O3 O 0.58306(14) 0.71755(12) 0.99993(14) 0.0277(4) Uani 1 1 d .
O4 O 0.47380(14) 0.73364(12) 1.07989(13) 0.0252(4) Uani 1 1 d .
O5 O 0.51410(16) 0.84374(11) 1.00468(14) 0.0291(4) Uani 1 1 d .
O6 O 0.75502(14) 0.43269(11) 1.06638(12) 0.0229(4) Uani 1 1 d .
O7 O 1.14585(14) 0.28619(13) 1.20360(15) 0.0288(5) Uani 1 1 d .
O8 O 0.70948(14) 0.39295(12) 0.86559(13) 0.0253(4) Uani 1 1 d .
O9 O 1.09469(14) 0.24954(13) 0.96407(14) 0.0278(4) Uani 1 1 d .
O10 O 0.75535(15) 0.53482(13) 0.70984(15) 0.0265(4) Uani 1 1 d .
O11 O 1.14283(14) 0.39299(12) 0.84425(13) 0.0263(4) Uani 1 1 d .
O12 O 0.66402(16) 0.57233(12) 1.05375(14) 0.0329(5) Uani 1 1 d .
H12A H 0.6340 0.6157 1.0452 0.039 Uiso 1 1 d R
H12B H 0.7206 0.5770 1.0838 0.039 Uiso 1 1 d R
O13 O 0.7732(2) 0.55199(17) 0.9442(2) 0.0507(7) Uani 1 1 d .
H13A H 0.7533 0.5891 0.8915 0.061 Uiso 1 1 d R
H13B H 0.8164 0.5245 0.9223 0.061 Uiso 1 1 d R
O14 O 0.6171(2) 0.53451(18) 0.78206(19) 0.0544(8) Uani 1 1 d .
H14A H 0.5673 0.5614 0.7631 0.065 Uiso 1 1 d R
H14B H 0.6564 0.5469 0.7588 0.065 Uiso 1 1 d R
O15 O 0.51137(14) 0.40218(12) 0.82035(13) 0.0272(4) Uani 1 1 d .
H15A H 0.5107 0.3678 0.8536 0.033 Uiso 1 1 d R
H15B H 0.4597 0.4168 0.7818 0.033 Uiso 1 1 d R
O16 O 0.21610(18) 0.90998(14) 0.97216(16) 0.0396(6) Uani 1 1 d .
O17 O 0.16505(18) 0.95849(16) 0.80911(15) 0.0400(6) Uani 1 1 d .
O18 O 0.28389(19) 1.02808(15) 0.93873(18) 0.0432(6) Uani 1 1 d .
O19 O 0.72315(16) 0.70656(13) 0.92035(15) 0.0328(5) Uani 1 1 d .
H19A H 0.6842 0.7193 0.9536 0.039 Uiso 1 1 d R
H19B H 0.7753 0.7255 0.9595 0.039 Uiso 1 1 d R
O20 O 0.9370(9) 0.5097(8) 0.9084(8) 0.062(3) Uani 0.25 1 d PU
F1 F 0.13735(19) 1.05807(15) 1.01568(14) 0.0589(7) Uani 1 1 d .
F2 F 0.08076(15) 1.09047(11) 0.86794(13) 0.0410(5) Uani 1 1 d .
F3 F 0.03328(18) 0.98693(13) 0.9131(2) 0.0564(7) Uani 1 1 d .
N1 N 0.88253(16) 0.40109(14) 1.20395(14) 0.0200(5) Uani 1 1 d .
N2 N 0.82410(16) 0.31211(13) 1.09169(14) 0.0198(5) Uani 1 1 d .
N3 N 0.98457(16) 0.25780(14) 1.14072(15) 0.0214(5) Uani 1 1 d .
N4 N 1.03976(16) 0.34138(14) 1.26033(15) 0.0211(5) Uani 1 1 d .
N5 N 0.78423(16) 0.27784(14) 0.92537(15) 0.0198(5) Uani 1 1 d .
N6 N 0.80253(16) 0.32947(13) 0.79975(15) 0.0194(5) Uani 1 1 d .
N7 N 0.95230(16) 0.26010(14) 0.83322(15) 0.0207(5) Uani 1 1 d .
N8 N 0.94833(16) 0.23031(15) 0.97386(15) 0.0222(5) Uani 1 1 d .
N9 N 0.83033(16) 0.42233(13) 0.69378(15) 0.0203(5) Uani 1 1 d .
N10 N 0.89053(17) 0.53489(14) 0.67520(16) 0.0211(5) Uani 1 1 d .
N11 N 1.04859(17) 0.47633(13) 0.72650(17) 0.0220(5) Uani 1 1 d .
N12 N 0.98792(16) 0.36343(14) 0.74367(15) 0.0219(5) Uani 1 1 d .
C1 C 0.45258(18) 0.59666(16) 0.91028(17) 0.0188(5) Uani 1 1 d .
C2 C 0.39259(18) 0.66421(16) 0.85587(17) 0.0185(5) Uani 1 1 d .
C3 C 0.40456(19) 0.73897(16) 0.89325(18) 0.0198(5) Uani 1 1 d .
C4 C 0.3438(2) 0.79791(17) 0.8434(2) 0.0243(6) Uani 1 1 d .
H4 H 0.3519 0.8475 0.8687 0.029 Uiso 1 1 calc R
C5 C 0.2705(2) 0.78256(19) 0.7554(2) 0.0278(6) Uani 1 1 d .
H5 H 0.2283 0.8216 0.7229 0.033 Uiso 1 1 calc R
C6 C 0.2603(2) 0.70920(19) 0.71623(19) 0.0262(6) Uani 1 1 d .
H6 H 0.2129 0.6997 0.6564 0.031 Uiso 1 1 calc R
C7 C 0.32059(19) 0.64998(17) 0.76575(17) 0.0225(6) Uani 1 1 d .
H7 H 0.3133 0.6008 0.7392 0.027 Uiso 1 1 calc R
C8 C 0.81483(18) 0.38650(16) 1.11519(17) 0.0184(5) Uani 1 1 d .
C9 C 0.93996(19) 0.33319(16) 1.24489(18) 0.0199(5) Uani 1 1 d .
H9 H 0.9322 0.3162 1.3030 0.024 Uiso 1 1 calc R
C10 C 0.90285(18) 0.27176(16) 1.16461(17) 0.0196(5) Uani 1 1 d .
H10 H 0.8815 0.2247 1.1863 0.024 Uiso 1 1 calc R
C11 C 1.0661(2) 0.29492(17) 1.20191(18) 0.0221(6) Uani 1 1 d .
C12 C 0.75690(19) 0.27487(17) 1.00665(17) 0.0203(5) Uani 1 1 d .
H12C H 0.7502 0.2212 1.0214 0.024 Uiso 1 1 calc R
H12D H 0.6949 0.2993 0.9893 0.024 Uiso 1 1 calc R
C13 C 0.9853(2) 0.20151(16) 1.07121(18) 0.0216(5) Uani 1 1 d .
H13C H 0.9475 0.1574 1.0746 0.026 Uiso 1 1 calc R
H13D H 1.0504 0.1839 1.0875 0.026 Uiso 1 1 calc R
C14 C 0.76107(19) 0.33885(17) 0.86409(17) 0.0203(5) Uani 1 1 d .
C15 C 0.84924(18) 0.22419(16) 0.90798(17) 0.0187(5) Uani 1 1 d .
H15 H 0.8259 0.1709 0.9022 0.022 Uiso 1 1 calc R
C16 C 0.85152(19) 0.25449(15) 0.81267(19) 0.0190(5) Uani 1 1 d .
H16 H 0.8190 0.2193 0.7594 0.023 Uiso 1 1 calc R
C17 C 1.0078(2) 0.24782(16) 0.92818(19) 0.0217(6) Uani 1 1 d .
C18 C 0.76463(19) 0.36808(16) 0.70723(17) 0.0198(5) Uani 1 1 d .
H18A H 0.7481 0.3294 0.6572 0.024 Uiso 1 1 calc R
H18B H 0.7064 0.3951 0.7007 0.024 Uiso 1 1 calc R
C19 C 0.9924(2) 0.28153(17) 0.76483(19) 0.0215(5) Uani 1 1 d .
H19C H 0.9588 0.2537 0.7059 0.026 Uiso 1 1 calc R
H19D H 1.0588 0.2653 0.7890 0.026 Uiso 1 1 calc R
C20 C 0.8190(2) 0.50075(18) 0.69516(19) 0.0212(5) Uani 1 1 d .
C21 C 0.90909(19) 0.40058(17) 0.66725(18) 0.0212(5) Uani 1 1 d .
H21 H 0.8874 0.3702 0.6082 0.025 Uiso 1 1 calc R
C22 C 0.9513(2) 0.47973(15) 0.65496(19) 0.0209(6) Uani 1 1 d .
H22 H 0.9501 0.4862 0.5904 0.025 Uiso 1 1 calc R
C23 C 1.0670(2) 0.40983(17) 0.77858(18) 0.0216(6) Uani 1 1 d .
C24 C 0.89228(19) 0.61729(16) 0.65916(18) 0.0215(6) Uani 1 1 d .
H24A H 0.9079 0.6259 0.6037 0.026 Uiso 1 1 calc R
H24B H 0.8289 0.6382 0.6450 0.026 Uiso 1 1 calc R
C25 C 1.1211(2) 0.53332(17) 0.7384(2) 0.0216(6) Uani 1 1 d .
H25A H 1.1147 0.5517 0.6758 0.026 Uiso 1 1 calc R
H25B H 1.1833 0.5090 0.7677 0.026 Uiso 1 1 calc R
C26 C 0.1102(3) 1.0308(2) 0.9279(2) 0.0360(8) 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'
S S 0.1246 0.1234 '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'
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
O2 Er O1 86.84(7) 3_667 .
O2 Er O6 75.62(7) 3_667 .
O1 Er O6 144.72(7) . .
O2 Er O8 113.19(7) 3_667 .
O1 Er O8 137.71(6) . .
O6 Er O8 77.56(6) . .
O2 Er O12 81.04(7) 3_667 .
O1 Er O12 75.27(7) . .
O6 Er O12 71.95(7) . .
O8 Er O12 141.81(7) . .
O2 Er O14 145.85(9) 3_667 .
O1 Er O14 69.23(8) . .
O6 Er O14 137.24(9) . .
O8 Er O14 74.78(8) . .
O12 Er O14 113.97(9) . .
O2 Er O15 73.42(7) 3_667 .
O1 Er O15 78.27(7) . .
O6 Er O15 123.55(7) . .
O8 Er O15 73.10(7) . .
O12 Er O15 143.94(8) . .
O14 Er O15 77.96(10) . .
O2 Er O13 144.25(8) 3_667 .
O1 Er O13 107.31(9) . .
O6 Er O13 74.29(8) . .
O8 Er O13 78.45(9) . .
O12 Er O13 71.64(9) . .
O14 Er O13 68.71(11) . .
O15 Er O13 140.72(8) . .
O5 S1 O4 112.57(12) . .
O5 S1 O3 113.43(13) . .
O4 S1 O3 111.74(12) . .
O5 S1 C3 106.30(13) . .
O4 S1 C3 106.99(12) . .
O3 S1 C3 105.15(12) . .
O18 S2 O16 115.27(15) . .
O18 S2 O17 113.90(16) . .
O16 S2 O17 115.30(16) . .
O18 S2 C26 103.68(17) . .
O16 S2 C26 102.71(15) . .
O17 S2 C26 103.71(15) . .
C1 O1 Er 135.41(16) . .
C1 O2 Er 153.26(18) . 3_667
C8 O6 Er 157.10(18) . .
C14 O8 Er 157.68(18) . .
Er O12 H12A 122.3 . .
Er O12 H12B 111.3 . .
H12A O12 H12B 112.5 . .
Er O13 H13A 106.4 . .
Er O13 H13B 114.4 . .
H13A O13 H13B 94.6 . .
Er O14 H14A 106.8 . .
Er O14 H14B 133.3 . .
H14A O14 H14B 114.2 . .
Er O15 H15A 100.5 . .
Er O15 H15B 126.4 . .
H15A O15 H15B 116.7 . .
H19A O19 H19B 98.1 . .
C8 N1 C25 123.5(2) . 3_767
C8 N1 C9 111.7(2) . .
C25 N1 C9 122.3(2) 3_767 .
C8 N2 C12 123.2(2) . .
C8 N2 C10 113.2(2) . .
C12 N2 C10 123.4(2) . .
C11 N3 C13 123.2(2) . .
C11 N3 C10 112.7(2) . .
C13 N3 C10 123.4(2) . .
C11 N4 C9 112.8(2) . .
C11 N4 C24 123.2(2) . 3_767
C9 N4 C24 123.0(2) . 3_767
C14 N5 C12 121.8(2) . .
C14 N5 C15 112.7(2) . .
C12 N5 C15 124.9(2) . .
C14 N6 C18 121.2(2) . .
C14 N6 C16 111.1(2) . .
C18 N6 C16 121.6(2) . .
C17 N7 C16 112.6(2) . .
C17 N7 C19 122.5(2) . .
C16 N7 C19 124.8(2) . .
C17 N8 C13 121.5(2) . .
C17 N8 C15 112.2(2) . .
C13 N8 C15 124.4(2) . .
C20 N9 C18 123.1(2) . .
C20 N9 C21 112.5(2) . .
C18 N9 C21 124.0(2) . .
C20 N10 C22 112.8(2) . .
C20 N10 C24 122.0(2) . .
C22 N10 C24 124.2(2) . .
C23 N11 C25 122.2(2) . .
C23 N11 C22 112.8(2) . .
C25 N11 C22 124.9(2) . .
C23 N12 C19 122.0(2) . .
C23 N12 C21 112.1(2) . .
C19 N12 C21 124.3(2) . .
O1 C1 O2 125.7(2) . .
O1 C1 C2 117.3(2) . .
O2 C1 C2 117.0(2) . .
C3 C2 C7 119.3(2) . .
C3 C2 C1 122.5(2) . .
C7 C2 C1 118.2(2) . .
C4 C3 C2 120.4(2) . .
C4 C3 S1 119.1(2) . .
C2 C3 S1 120.4(2) . .
C3 C4 C5 119.8(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 120.1(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C7 C6 C5 120.4(3) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C2 120.0(3) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
O6 C8 N2 126.2(2) . .
O6 C8 N1 125.2(3) . .
N2 C8 N1 108.7(2) . .
N4 C9 N1 114.0(2) . .
N4 C9 C10 103.5(2) . .
N1 C9 C10 104.1(2) . .
N4 C9 H9 111.6 . .
N1 C9 H9 111.6 . .
C10 C9 H9 111.6 . .
N3 C10 N2 115.0(2) . .
N3 C10 C9 103.1(2) . .
N2 C10 C9 102.1(2) . .
N3 C10 H10 112.0 . .
N2 C10 H10 112.0 . .
C9 C10 H10 112.0 . .
O7 C11 N4 127.0(3) . .
O7 C11 N3 125.6(3) . .
N4 C11 N3 107.4(2) . .
N5 C12 N2 114.1(2) . .
N5 C12 H12C 108.7 . .
N2 C12 H12C 108.7 . .
N5 C12 H12D 108.7 . .
N2 C12 H12D 108.7 . .
H12C C12 H12D 107.6 . .
N3 C13 N8 113.8(2) . .
N3 C13 H13C 108.8 . .
N8 C13 H13C 108.8 . .
N3 C13 H13D 108.8 . .
N8 C13 H13D 108.8 . .
H13C C13 H13D 107.7 . .
O8 C14 N6 125.5(3) . .
O8 C14 N5 125.3(2) . .
N6 C14 N5 109.2(2) . .
N8 C15 N5 115.0(2) . .
N8 C15 C16 103.1(2) . .
N5 C15 C16 102.4(2) . .
N8 C15 H15 111.9 . .
N5 C15 H15 111.9 . .
C16 C15 H15 111.9 . .
N7 C16 N6 114.1(2) . .
N7 C16 C15 103.0(2) . .
N6 C16 C15 103.3(2) . .
N7 C16 H16 111.9 . .
N6 C16 H16 111.9 . .
C15 C16 H16 111.9 . .
O9 C17 N8 126.3(3) . .
O9 C17 N7 125.7(3) . .
N8 C17 N7 108.0(2) . .
N9 C18 N6 113.5(2) . .
N9 C18 H18A 108.9 . .
N6 C18 H18A 108.9 . .
N9 C18 H18B 108.9 . .
N6 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
N7 C19 N12 114.5(2) . .
N7 C19 H19C 108.6 . .
N12 C19 H19C 108.6 . .
N7 C19 H19D 108.6 . .
N12 C19 H19D 108.6 . .
H19C C19 H19D 107.6 . .
O10 C20 N10 125.5(3) . .
O10 C20 N9 126.4(3) . .
N10 C20 N9 108.1(2) . .
N9 C21 N12 113.9(2) . .
N9 C21 C22 103.1(2) . .
N12 C21 C22 103.7(2) . .
N9 C21 H21 111.9 . .
N12 C21 H21 111.9 . .
C22 C21 H21 111.9 . .
N10 C22 N11 114.5(2) . .
N10 C22 C21 103.4(2) . .
N11 C22 C21 102.7(2) . .
N10 C22 H22 111.8 . .
N11 C22 H22 111.8 . .
C21 C22 H22 111.8 . .
O11 C23 N11 126.0(3) . .
O11 C23 N12 125.4(3) . .
N11 C23 N12 108.6(2) . .
N4 C24 N10 113.5(2) 3_767 .
N4 C24 H24A 108.9 3_767 .
N10 C24 H24A 108.9 . .
N4 C24 H24B 108.9 3_767 .
N10 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
N11 C25 N1 114.1(2) . 3_767
N11 C25 H25A 108.7 . .
N1 C25 H25A 108.7 3_767 .
N11 C25 H25B 108.7 . .
N1 C25 H25B 108.7 3_767 .
H25A C25 H25B 107.6 . .
F1 C26 F2 107.6(3) . .
F1 C26 F3 106.5(3) . .
F2 C26 F3 106.6(3) . .
F1 C26 S2 112.3(3) . .
F2 C26 S2 112.3(2) . .
F3 C26 S2 111.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er O2 2.2584(19) 3_667
Er O1 2.3001(19) .
Er O6 2.3323(18) .
Er O8 2.3538(19) .
Er O12 2.358(2) .
Er O14 2.365(2) .
Er O15 2.375(2) .
Er O13 2.405(3) .
S1 O5 1.450(2) .
S1 O4 1.459(2) .
S1 O3 1.465(2) .
S1 C3 1.785(3) .
S2 O18 1.435(3) .
S2 O16 1.442(2) .
S2 O17 1.445(2) .
S2 C26 1.828(4) .
O1 C1 1.246(3) .
O2 C1 1.253(3) .
O2 Er 2.2584(19) 3_667
O6 C8 1.222(3) .
O7 C11 1.210(3) .
O8 C14 1.227(3) .
O9 C17 1.216(3) .
O10 C20 1.224(4) .
O11 C23 1.231(3) .
O12 H12A 0.8612 .
O12 H12B 0.8051 .
O13 H13A 0.9786 .
O13 H13B 0.9675 .
O14 H14A 0.8394 .
O14 H14B 0.8298 .
O15 H15A 0.7833 .
O15 H15B 0.8154 .
O19 H19A 0.9414 .
O19 H19B 0.8504 .
F1 C26 1.320(4) .
F2 C26 1.335(4) .
F3 C26 1.337(5) .
N1 C8 1.365(3) .
N1 C25 1.449(4) 3_767
N1 C9 1.453(3) .
N2 C8 1.359(4) .
N2 C12 1.450(3) .
N2 C10 1.455(3) .
N3 C11 1.385(4) .
N3 C13 1.440(3) .
N3 C10 1.441(3) .
N4 C11 1.367(4) .
N4 C9 1.447(3) .
N4 C24 1.447(3) 3_767
N5 C14 1.361(4) .
N5 C12 1.447(3) .
N5 C15 1.452(3) .
N6 C14 1.361(3) .
N6 C18 1.458(3) .
N6 C16 1.472(3) .
N7 C17 1.376(3) .
N7 C16 1.441(3) .
N7 C19 1.441(3) .
N8 C17 1.368(4) .
N8 C13 1.451(3) .
N8 C15 1.452(3) .
N9 C20 1.371(4) .
N9 C18 1.441(4) .
N9 C21 1.451(3) .
N10 C20 1.369(4) .
N10 C22 1.441(4) .
N10 C24 1.450(4) .
N11 C23 1.364(4) .
N11 C25 1.437(4) .
N11 C22 1.456(4) .
N12 C23 1.369(4) .
N12 C19 1.451(4) .
N12 C21 1.455(3) .
C1 C2 1.516(4) .
C2 C3 1.397(4) .
C2 C7 1.403(4) .
C3 C4 1.388(4) .
C4 C5 1.394(4) .
C4 H4 0.9300 .
C5 C6 1.386(5) .
C5 H5 0.9300 .
C6 C7 1.386(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 C10 1.551(4) .
C9 H9 0.9800 .
C10 H10 0.9800 .
C12 H12C 0.9700 .
C12 H12D 0.9700 .
C13 H13C 0.9700 .
C13 H13D 0.9700 .
C15 C16 1.553(4) .
C15 H15 0.9800 .
C16 H16 0.9800 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19C 0.9700 .
C19 H19D 0.9700 .
C21 C22 1.555(4) .
C21 H21 0.9800 .
C22 H22 0.9800 .
C24 N4 1.447(3) 3_767
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N1 1.449(4) 3_767
C25 H25A 0.9700 .
C25 H25B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12A O3 0.86 1.94 2.780(3) 163.7 .
O12 H12B O11 0.81 2.00 2.799(3) 170.8 3_767
O13 H13A O19 0.98 2.17 2.769(4) 118.4 .
O13 H13B O20 0.97 1.94 2.837(12) 153.6 .
O14 H14A O1 0.84 2.24 2.650(3) 110.0 .
O14 H14B O10 0.83 1.93 2.717(3) 158.5 .
O15 H15A O4 0.78 2.00 2.760(3) 165.4 3_667
O15 H15B O17 0.82 2.00 2.812(3) 176.8 2_546
O19 H19A O3 0.94 1.92 2.829(3) 161.9 .
O19 H19B O9 0.85 1.91 2.746(3) 167.0 3_767
