#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/63/7056336.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_7056336
loop_
_publ_author_name
'Chang, Yi-Xin'
'Wang, Wen-Min'
'Zhang, Ru-Xia'
'Shen, Hai-Yun'
'Zhou, Xiao-Pu'
'Wang, Ni-Ni'
'Cui, Jian-Zhong'
'Gao, Hong-Ling'
_publ_section_title
;
 Dinuclear Ln(iii) complexes constructed from an 8-hydroxyquinoline Schiff
 base derivative with different terminal groups show differing slow
 magnetic relaxation
;
_journal_issue                   14
_journal_name_full               'New J. Chem.'
_journal_page_first              6251
_journal_page_last               6261
_journal_paper_doi               10.1039/C6NJ04035G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C54 H42 Er2 F12 N4 O10'
_chemical_formula_sum            'C54 H42 Er2 F12 N4 O10'
_chemical_formula_weight         1469.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2017-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-04-28 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                94.770(3)
_cell_angle_beta                 117.275(5)
_cell_angle_gamma                108.496(4)
_cell_formula_units_Z            1
_cell_length_a                   11.500(4)
_cell_length_b                   11.839(3)
_cell_length_c                   12.251(4)
_cell_measurement_reflns_used    4061
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1353.3(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  "'Rigaku Xtalab P200"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17404
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         3.005
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.183
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0501P)²+0.2244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5509
_reflns_number_total             6097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj04035g2.cif
_cod_data_source_block           5
_cod_database_code               7056336
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/8
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.701
_shelx_estimated_absorpt_t_min   0.569
_olex2_refinement_description
;There are disorders in the -CF3 and -CH3 groups of the ligand
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C20(H20), C25(H25)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C27(H27A,H27B,
 H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er -0.09400(2) 0.53724(2) 0.08546(2) 0.02159(6) Uani 1 1 d . . . .
F1 F -0.1389(5) 0.9375(3) 0.1799(5) 0.0435(11) Uani 0.658(5) 1 d . P A 1
F2 F -0.1384(6) 1.0003(4) 0.0213(4) 0.0515(12) Uani 0.658(5) 1 d . P A 1
F3 F 0.0503(4) 0.9908(3) 0.1679(5) 0.0428(11) Uani 0.658(5) 1 d . P A 1
F1' F -0.3247(10) 0.6910(9) -0.3665(8) 0.065(3) Uani 0.342(5) 1 d . P A 2
F2' F -0.3751(10) 0.4993(9) -0.3695(7) 0.057(3) Uani 0.342(5) 1 d . P A 2
F3' F -0.4999(8) 0.5880(9) -0.3454(7) 0.051(2) Uani 0.342(5) 1 d . P A 2
F4 F 0.3479(4) 0.7678(3) 0.5190(3) 0.0842(12) Uani 1 1 d . . . .
F5 F 0.2882(4) 0.6603(3) 0.6298(3) 0.0848(13) Uani 1 1 d . . . .
F6 F 0.1784(4) 0.7719(3) 0.5445(3) 0.0751(11) Uani 1 1 d . . . .
O1 O 0.1090(2) 0.6170(2) 0.0688(2) 0.0199(5) Uani 1 1 d . . . .
O2 O -0.0892(2) 0.7382(2) 0.1042(2) 0.0221(5) Uani 1 1 d . . . .
O3 O -0.2507(3) 0.5527(2) -0.1209(2) 0.0243(5) Uani 1 1 d . . . .
O4 O 0.0677(2) 0.6291(2) 0.3063(2) 0.0233(5) Uani 1 1 d . . . .
O5 O -0.0398(3) 0.3850(2) 0.1878(2) 0.0271(5) Uani 1 1 d . . . .
N1 N 0.3084(3) 0.6605(3) 0.0003(3) 0.0194(5) Uani 1 1 d . . . .
N2 N 0.2833(3) 0.4668(3) -0.1620(3) 0.0205(5) Uani 1 1 d . . . .
C1 C 0.3206(3) 0.7548(3) 0.0805(3) 0.0203(6) Uani 1 1 d . . . .
C2 C 0.2168(3) 0.7296(3) 0.1204(3) 0.0205(6) Uani 1 1 d . . . .
C3 C 0.2360(4) 0.8231(3) 0.2097(3) 0.0252(7) Uani 1 1 d . . . .
H3 H 0.1725 0.8079 0.2414 0.030 Uiso 1 1 calc R . . .
C4 C 0.3486(4) 0.9419(3) 0.2556(4) 0.0300(8) Uani 1 1 d . . . .
H4 H 0.3580 1.0047 0.3164 0.036 Uiso 1 1 calc R . . .
C5 C 0.4440(4) 0.9681(3) 0.2143(4) 0.0286(8) Uani 1 1 d . . . .
H5 H 0.5176 1.0486 0.2452 0.034 Uiso 1 1 calc R . . .
C6 C 0.4324(3) 0.8754(3) 0.1262(3) 0.0246(7) Uani 1 1 d . . . .
C7 C 0.5281(4) 0.8922(3) 0.0808(4) 0.0293(8) Uani 1 1 d . . . .
H7 H 0.6049 0.9704 0.1095 0.035 Uiso 1 1 calc R . . .
C8 C 0.5110(4) 0.7966(3) -0.0044(4) 0.0308(8) Uani 1 1 d . . . .
H8 H 0.5725 0.8087 -0.0380 0.037 Uiso 1 1 calc R . . .
C9 C 0.4003(4) 0.6801(3) -0.0409(3) 0.0244(7) Uani 1 1 d . . . .
C10 C 0.3823(4) 0.5751(3) -0.1269(3) 0.0232(7) Uani 1 1 d . . . .
H10 H 0.4459 0.5868 -0.1582 0.028 Uiso 1 1 calc R . . .
C11 C 0.2808(3) 0.3703(3) -0.2419(3) 0.0193(6) Uani 1 1 d . . . .
C12 C 0.4046(4) 0.3695(3) -0.2378(3) 0.0266(7) Uani 1 1 d . . . .
H12 H 0.4946 0.4341 -0.1782 0.032 Uiso 1 1 calc R . . .
C13 C 0.3972(4) 0.2760(4) -0.3193(4) 0.0309(8) Uani 1 1 d . . . .
H13 H 0.4818 0.2795 -0.3175 0.037 Uiso 1 1 calc R . . .
C14 C 0.2685(4) 0.1769(4) -0.4039(3) 0.0286(8) Uani 1 1 d . . . .
C15 C 0.1474(4) 0.1755(4) -0.4032(4) 0.0299(8) Uani 1 1 d . . . .
H15 H 0.0585 0.1080 -0.4592 0.036 Uiso 1 1 calc R . . .
C16 C 0.1522(4) 0.2696(3) -0.3232(3) 0.0265(7) Uani 1 1 d . . . .
H16 H 0.0678 0.2651 -0.3240 0.032 Uiso 1 1 calc R . . .
C17 C 0.2608(5) 0.0757(4) -0.4931(4) 0.0410(10) Uani 1 1 d . . . .
H17A H 0.2246 -0.0037 -0.4765 0.061 Uiso 1 1 calc GR . . .
H17B H 0.3564 0.0929 -0.4793 0.061 Uiso 1 1 calc GR . . .
H17C H 0.1965 0.0721 -0.5815 0.061 Uiso 1 1 calc GR . . .
C18 C -0.0907(4) 0.9346(3) 0.0977(4) 0.0310(8) Uani 1 1 d . . . .
H18A H -0.1205 0.9359 0.1608 0.047 Uiso 0.342(5) 1 calc GR P A 2
H18B H -0.1360 0.9760 0.0349 0.047 Uiso 0.342(5) 1 calc GR P A 2
H18C H 0.0134 0.9779 0.1406 0.047 Uiso 0.342(5) 1 calc GR P A 2
C19 C -0.1357(4) 0.8012(3) 0.0304(3) 0.0245(7) Uani 1 1 d . . . .
C20 C -0.2221(4) 0.7607(4) -0.1020(4) 0.0273(7) Uani 1 1 d . . . .
H20 H -0.2470 0.8182 -0.1479 0.033 Uiso 1 1 calc R . . .
C21 C -0.2733(4) 0.6379(3) -0.1694(3) 0.0249(7) Uani 1 1 d . . . .
C22 C -0.3694(4) 0.6021(4) -0.3140(4) 0.0343(9) Uani 1 1 d . . . .
H22A H -0.3495 0.5406 -0.3531 0.051 Uiso 0.658(5) 1 calc GR P A 1
H22B H -0.3508 0.6757 -0.3450 0.051 Uiso 0.658(5) 1 calc GR P A 1
H22C H -0.4696 0.5671 -0.3369 0.051 Uiso 0.658(5) 1 calc GR P A 1
C23 C 0.2361(5) 0.6965(4) 0.5248(4) 0.0459(11) Uani 1 1 d . . . .
C24 C 0.1290(4) 0.5914(4) 0.4021(3) 0.0292(8) Uani 1 1 d . . . .
C25 C 0.1151(5) 0.4735(4) 0.4078(4) 0.0395(10) Uani 1 1 d . . . .
H25 H 0.1651 0.4586 0.4880 0.047 Uiso 1 1 calc R . . .
C26 C 0.0266(4) 0.3721(4) 0.2951(4) 0.0326(8) Uani 1 1 d . . . .
C27 C 0.0179(7) 0.2428(5) 0.3040(5) 0.0577(15) Uani 1 1 d . . . .
H27A H -0.0778 0.1907 0.2853 0.087 Uiso 1 1 calc GR . . .
H27B H 0.0889 0.2471 0.3903 0.087 Uiso 1 1 calc GR . . .
H27C H 0.0372 0.2072 0.2422 0.087 Uiso 1 1 calc GR . . .
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'
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'
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 Er1 Er1 36.55(6) . 2_565
O1 Er1 Er1 35.06(5) 2_565 2_565
O1 Er1 O1 71.60(8) . 2_565
O1 Er1 O2 86.52(8) . .
O1 Er1 O3 93.82(8) . .
O1 Er1 O4 84.41(8) . .
O1 Er1 O5 98.01(9) . .
O1 Er1 N1 66.73(8) 2_565 2_565
O1 Er1 N1 138.24(8) . 2_565
O1 Er1 N2 130.05(8) 2_565 2_565
O1 Er1 N2 158.22(8) . 2_565
O2 Er1 Er1 114.88(6) . 2_565
O2 Er1 O1 136.81(8) . 2_565
O2 Er1 O3 70.76(8) . .
O2 Er1 O4 78.92(8) . .
O2 Er1 O5 148.08(8) . .
O2 Er1 N1 126.73(9) . 2_565
O2 Er1 N2 75.13(8) . 2_565
O3 Er1 Er1 82.38(6) . 2_565
O3 Er1 O1 74.01(8) . 2_565
O3 Er1 N1 77.72(9) . 2_565
O3 Er1 N2 91.14(9) . 2_565
O4 Er1 Er1 111.50(6) . 2_565
O4 Er1 O1 132.68(8) . 2_565
O4 Er1 O3 149.68(8) . .
O4 Er1 O5 70.18(8) . .
O4 Er1 N1 122.54(9) . 2_565
O4 Er1 N2 80.68(9) . 2_565
O5 Er1 Er1 84.63(7) . 2_565
O5 Er1 O1 73.52(8) . 2_565
O5 Er1 O3 139.66(8) . .
O5 Er1 N1 67.84(9) . 2_565
O5 Er1 N2 91.78(9) . 2_565
N1 Er1 Er1 101.75(7) 2_565 2_565
N1 Er1 N2 63.54(9) 2_565 2_565
N2 Er1 Er1 165.01(6) 2_565 2_565
Er1 O1 Er1 108.40(8) . 2_565
C2 O1 Er1 119.90(19) . 2_565
C2 O1 Er1 131.5(2) . .
C19 O2 Er1 137.3(2) . .
C21 O3 Er1 136.4(2) . .
C24 O4 Er1 135.8(2) . .
C26 O5 Er1 141.0(2) . .
C1 N1 Er1 117.4(2) . 2_565
C9 N1 Er1 122.6(2) . 2_565
C9 N1 C1 119.6(3) . .
C10 N2 Er1 113.4(2) . 2_565
C10 N2 C11 117.0(3) . .
C11 N2 Er1 129.4(2) . 2_565
N1 C1 C2 117.5(3) . .
N1 C1 C6 121.9(3) . .
C6 C1 C2 120.6(3) . .
O1 C2 C1 118.2(3) . .
O1 C2 C3 124.5(3) . .
C3 C2 C1 117.3(3) . .
C2 C3 H3 119.3 . .
C2 C3 C4 121.4(3) . .
C4 C3 H3 119.3 . .
C3 C4 H4 119.2 . .
C5 C4 C3 121.7(3) . .
C5 C4 H4 119.2 . .
C4 C5 H5 120.2 . .
C4 C5 C6 119.6(3) . .
C6 C5 H5 120.2 . .
C5 C6 C1 119.4(3) . .
C5 C6 C7 123.8(3) . .
C7 C6 C1 116.8(3) . .
C6 C7 H7 119.7 . .
C8 C7 C6 120.5(3) . .
C8 C7 H7 119.7 . .
C7 C8 H8 120.7 . .
C7 C8 C9 118.6(3) . .
C9 C8 H8 120.7 . .
N1 C9 C8 122.6(3) . .
N1 C9 C10 117.2(3) . .
C8 C9 C10 120.3(3) . .
N2 C10 C9 122.4(3) . .
N2 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C12 C11 N2 122.7(3) . .
C16 C11 N2 119.1(3) . .
C16 C11 C12 118.1(3) . .
C11 C12 H12 119.5 . .
C13 C12 C11 120.9(3) . .
C13 C12 H12 119.5 . .
C12 C13 H13 119.4 . .
C12 C13 C14 121.3(3) . .
C14 C13 H13 119.4 . .
C13 C14 C15 117.4(3) . .
C13 C14 C17 121.1(3) . .
C15 C14 C17 121.5(4) . .
C14 C15 H15 118.9 . .
C16 C15 C14 122.2(3) . .
C16 C15 H15 118.9 . .
C11 C16 C15 119.9(3) . .
C11 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
F1 C18 C19 110.0(3) . .
F2 C18 F1 106.9(4) . .
F2 C18 F3 108.7(4) . .
F2 C18 C19 114.4(4) . .
F3 C18 F1 106.1(4) . .
F3 C18 C19 110.4(3) . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
O2 C19 C18 114.2(3) . .
O2 C19 C20 126.8(3) . .
C20 C19 C18 119.0(3) . .
C19 C20 H20 119.0 . .
C19 C20 C21 122.0(3) . .
C21 C20 H20 119.0 . .
O3 C21 C20 125.6(3) . .
O3 C21 C22 116.4(3) . .
C20 C21 C22 118.0(3) . .
F1' C22 C21 112.3(5) . .
F2' C22 F1' 106.9(7) . .
F2' C22 F3' 108.5(7) . .
F2' C22 C21 112.2(5) . .
F3' C22 F1' 106.2(6) . .
F3' C22 C21 110.4(5) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
F4 C23 F6 105.6(4) . .
F4 C23 C24 111.5(4) . .
F5 C23 F4 106.4(4) . .
F5 C23 F6 106.2(4) . .
F5 C23 C24 114.9(4) . .
F6 C23 C24 111.6(4) . .
O4 C24 C23 113.1(3) . .
O4 C24 C25 128.8(3) . .
C25 C24 C23 118.1(3) . .
C24 C25 H25 119.4 . .
C24 C25 C26 121.1(4) . .
C26 C25 H25 119.4 . .
O5 C26 C25 122.8(4) . .
O5 C26 C27 117.3(4) . .
C25 C26 C27 119.8(4) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Er1 3.8586(9) 2_565
Er1 O1 2.336(2) .
Er1 O1 2.421(2) 2_565
Er1 O2 2.352(2) .
Er1 O3 2.405(2) .
Er1 O4 2.362(2) .
Er1 O5 2.363(2) .
Er1 N1 2.493(3) 2_565
Er1 N2 2.726(3) 2_565
F1 C18 1.357(5) .
F2 C18 1.304(5) .
F3 C18 1.324(5) .
F1' C22 1.363(9) .
F2' C22 1.311(10) .
F3' C22 1.315(8) .
F4 C23 1.331(6) .
F5 C23 1.322(5) .
F6 C23 1.335(6) .
O1 Er1 2.421(2) 2_565
O1 C2 1.343(4) .
O2 C19 1.258(4) .
O3 C21 1.250(4) .
O4 C24 1.265(4) .
O5 C26 1.234(5) .
N1 Er1 2.493(3) 2_565
N1 C1 1.350(4) .
N1 C9 1.334(4) .
N2 Er1 2.726(3) 2_565
N2 C10 1.287(4) .
N2 C11 1.425(4) .
C1 C2 1.444(4) .
C1 C6 1.431(4) .
C2 C3 1.377(5) .
C3 H3 0.9500 .
C3 C4 1.420(5) .
C4 H4 0.9500 .
C4 C5 1.369(5) .
C5 H5 0.9500 .
C5 C6 1.403(5) .
C6 C7 1.414(5) .
C7 H7 0.9500 .
C7 C8 1.373(5) .
C8 H8 0.9500 .
C8 C9 1.408(5) .
C9 C10 1.455(5) .
C10 H10 0.9500 .
C11 C12 1.404(5) .
C11 C16 1.391(5) .
C12 H12 0.9500 .
C12 C13 1.382(5) .
C13 H13 0.9500 .
C13 C14 1.390(6) .
C14 C15 1.392(5) .
C14 C17 1.503(5) .
C15 H15 0.9500 .
C15 C16 1.391(5) .
C16 H16 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18 C19 1.521(5) .
C19 C20 1.393(5) .
C20 H20 0.9500 .
C20 C21 1.397(5) .
C21 C22 1.525(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.531(5) .
C24 C25 1.365(6) .
C25 H25 0.9500 .
C25 C26 1.430(6) .
C26 C27 1.519(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Er1 O1 C2 C1 0.4(4) 2_565
Er1 O1 C2 C1 -173.4(2) .
Er1 O1 C2 C3 7.0(5) .
Er1 O1 C2 C3 -179.2(3) 2_565
Er1 O2 C19 C18 -176.1(2) .
Er1 O2 C19 C20 4.4(6) .
Er1 O3 C21 C20 -12.4(5) .
Er1 O3 C21 C22 169.9(2) .
Er1 O4 C24 C23 174.9(3) .
Er1 O4 C24 C25 -2.6(7) .
Er1 O5 C26 C25 -5.9(7) .
Er1 O5 C26 C27 177.3(3) .
Er1 N1 C1 C2 6.3(4) 2_565
Er1 N1 C1 C6 -174.3(2) 2_565
Er1 N1 C9 C8 171.8(3) 2_565
Er1 N1 C9 C10 -8.2(4) 2_565
Er1 N2 C10 C9 7.5(4) 2_565
Er1 N2 C11 C12 -156.6(2) 2_565
Er1 N2 C11 C16 20.2(4) 2_565
F1 C18 C19 O2 -59.9(5) .
F1 C18 C19 C20 119.7(4) .
F2 C18 C19 O2 179.8(4) .
F2 C18 C19 C20 -0.7(6) .
F3 C18 C19 O2 56.9(5) .
F3 C18 C19 C20 -123.6(4) .
F4 C23 C24 O4 -67.4(5) .
F4 C23 C24 C25 110.4(5) .
F5 C23 C24 O4 171.4(4) .
F5 C23 C24 C25 -10.8(7) .
F6 C23 C24 O4 50.5(6) .
F6 C23 C24 C25 -131.7(5) .
O1 C2 C3 C4 -176.9(3) .
O2 C19 C20 C21 2.7(6) .
O3 C21 C22 F1' -142.1(6) .
O3 C21 C22 F2' -21.6(7) .
O3 C21 C22 F3' 99.7(6) .
O4 C24 C25 C26 3.0(7) .
N1 C1 C2 O1 -4.5(5) .
N1 C1 C2 C3 175.1(3) .
N1 C1 C6 C5 -176.8(3) .
N1 C1 C6 C7 1.5(5) .
N1 C9 C10 N2 -0.5(5) .
N2 C11 C12 C13 -178.2(3) .
N2 C11 C16 C15 179.0(3) .
C1 N1 C9 C8 -0.2(5) .
C1 N1 C9 C10 179.8(3) .
C1 C2 C3 C4 3.5(5) .
C1 C6 C7 C8 1.0(6) .
C2 C1 C6 C5 2.6(5) .
C2 C1 C6 C7 -179.1(3) .
C2 C3 C4 C5 -0.9(6) .
C3 C4 C5 C6 -1.1(6) .
C4 C5 C6 C1 0.1(6) .
C4 C5 C6 C7 -178.0(4) .
C5 C6 C7 C8 179.2(4) .
C6 C1 C2 O1 176.0(3) .
C6 C1 C2 C3 -4.3(5) .
C6 C7 C8 C9 -2.9(6) .
C7 C8 C9 N1 2.6(6) .
C7 C8 C9 C10 -177.4(4) .
C8 C9 C10 N2 179.5(4) .
C9 N1 C1 C2 178.7(3) .
C9 N1 C1 C6 -1.9(5) .
C10 N2 C11 C12 29.1(5) .
C10 N2 C11 C16 -154.0(3) .
C11 N2 C10 C9 -177.3(3) .
C11 C12 C13 C14 -2.9(6) .
C12 C11 C16 C15 -4.0(5) .
C12 C13 C14 C15 -0.1(6) .
C12 C13 C14 C17 179.6(4) .
C13 C14 C15 C16 1.0(6) .
C14 C15 C16 C11 1.1(6) .
C16 C11 C12 C13 4.9(5) .
C17 C14 C15 C16 -178.7(4) .
C18 C19 C20 C21 -176.7(3) .
C19 C20 C21 O3 1.2(6) .
C19 C20 C21 C22 178.9(3) .
C20 C21 C22 F1' 40.0(7) .
C20 C21 C22 F2' 160.6(6) .
C20 C21 C22 F3' -78.2(6) .
C23 C24 C25 C26 -174.4(4) .
C24 C25 C26 O5 0.9(7) .
C24 C25 C26 C27 177.6(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139177925
