#------------------------------------------------------------------------------
#$Date: 2022-01-20 10:27:15 +0200 (Thu, 20 Jan 2022) $
#$Revision: 272150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566050.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_1566050
loop_
_publ_author_name
'Geng, Shuo'
'Ren, Ning'
'Zhang, Ying-Ying'
'Tang, Kun'
'Zhang, Jian-Jun'
_publ_section_title
;
 Studies on preparation, crystal structure, thermal properties and
 fluorescence properties of rare earth complexes composed of
 2-chloro-4-fluorobenzoic acid and 2,2':6′,2″-terpyridine
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              122633
_journal_paper_doi               10.1016/j.jssc.2021.122633
_journal_volume                  305
_journal_year                    2022
_chemical_formula_sum            'C36 H22 Cl3 Er F3 N3 O7'
_chemical_formula_weight         939.18
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 110.121(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3166(14)
_cell_length_b                   21.618(2)
_cell_length_c                   10.8184(11)
_cell_measurement_reflns_used    5068
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.373
_cell_measurement_theta_min      2.227
_cell_volume                     3363.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16816
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.807
_exptl_absorpt_correction_T_max  0.6037
_exptl_absorpt_correction_T_min  0.3782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       snowflake
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.410
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+23.2298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                3705
_reflns_number_total             5925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2022-305-122633.cif
_cod_data_source_block           201119c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        3363.6(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1566050
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 0.20991(3) 1.00054(2) 0.32716(4) 0.02548(15) Uani 1 1 d . . .
Cl1 Cl 0.1330(3) 1.22295(15) 0.4447(3) 0.0779(11) Uani 1 1 d . . .
Cl2 Cl 0.4191(4) 1.1238(2) -0.0263(5) 0.1176(18) Uani 1 1 d . . .
Cl3 Cl 0.4152(4) 0.8647(2) 0.6175(5) 0.132(2) Uani 1 1 d U . .
F1 F -0.1252(5) 1.3098(3) 0.0739(8) 0.075(2) Uani 1 1 d . . .
F2 F 0.3687(10) 1.3274(4) 0.1424(11) 0.163(6) Uani 1 1 d . . .
F3 F 0.3974(9) 0.6384(5) 0.5978(14) 0.168(5) Uani 1 1 d U . .
N1 N 0.3377(5) 1.0251(3) 0.5360(8) 0.0277(17) Uani 1 1 d . . .
N2 N 0.1788(5) 0.9700(3) 0.5274(7) 0.0232(16) Uani 1 1 d . . .
N3 N 0.0574(5) 0.9529(3) 0.2873(7) 0.0239(16) Uani 1 1 d . . .
O1 O 0.1071(5) 1.0679(3) 0.1726(6) 0.0374(17) Uani 1 1 d . . .
O2 O 0.1448(4) 1.0927(3) 0.3777(6) 0.0329(15) Uani 1 1 d . . .
O3 O 0.3072(4) 1.0542(3) 0.2601(6) 0.0373(17) Uani 1 1 d . . .
O4 O 0.2978(5) 1.0405(3) 0.0545(7) 0.0458(18) Uani 1 1 d . . .
O5 O 0.2797(4) 0.9080(3) 0.3764(6) 0.0351(16) Uani 1 1 d . . .
O6 O 0.2401(8) 0.8485(4) 0.2025(9) 0.084(3) Uani 1 1 d . . .
O7 O 0.1849(4) 0.9574(3) 0.1177(6) 0.0350(16) Uani 1 1 d . . .
H7B H 0.2026 0.9199 0.1273 0.042 Uiso 1 1 d R . .
H7C H 0.2184 0.9766 0.0820 0.042 Uiso 1 1 d R . .
C1 C 0.1031(6) 1.1053(4) 0.2580(9) 0.027(2) Uani 1 1 d . . .
C2 C 0.0454(6) 1.1615(4) 0.2163(9) 0.025(2) Uani 1 1 d . . .
C3 C 0.0525(7) 1.2148(4) 0.2907(10) 0.037(2) Uani 1 1 d . . .
C4 C -0.0048(8) 1.2639(4) 0.2429(12) 0.045(3) Uani 1 1 d . . .
H4 H -0.0001 1.2992 0.2940 0.054 Uiso 1 1 calc R . .
C5 C -0.0693(8) 1.2608(4) 0.1190(13) 0.046(3) Uani 1 1 d . . .
C6 C -0.0782(7) 1.2101(5) 0.0445(11) 0.046(3) Uani 1 1 d . . .
H6 H -0.1233 1.2083 -0.0390 0.055 Uiso 1 1 calc R . .
C7 C -0.0203(7) 1.1611(4) 0.0928(10) 0.038(2) Uani 1 1 d . . .
H7 H -0.0256 1.1263 0.0401 0.046 Uiso 1 1 calc R . .
C8 C 0.3116(6) 1.0737(5) 0.1520(10) 0.034(2) Uani 1 1 d . . .
C9 C 0.3318(7) 1.1406(5) 0.1484(10) 0.042(3) Uani 1 1 d . . .
C10 C 0.3774(9) 1.1663(6) 0.0734(11) 0.061(4) Uani 1 1 d . . .
C11 C 0.3921(14) 1.2294(7) 0.0709(16) 0.100(6) Uani 1 1 d . . .
H11 H 0.4235 1.2463 0.0191 0.119 Uiso 1 1 calc R . .
C12 C 0.3597(14) 1.2643(7) 0.1449(16) 0.093(6) Uani 1 1 d . . .
C13 C 0.3153(11) 1.2434(6) 0.2248(16) 0.083(5) Uani 1 1 d . . .
H13 H 0.2947 1.2706 0.2755 0.100 Uiso 1 1 calc R . .
C14 C 0.3014(8) 1.1802(5) 0.2293(12) 0.051(3) Uani 1 1 d . . .
H14 H 0.2724 1.1641 0.2849 0.062 Uiso 1 1 calc R . .
C15 C 0.2776(9) 0.8570(5) 0.3222(14) 0.054(3) Uani 1 1 d U . .
C16 C 0.3157(8) 0.8001(5) 0.4000(12) 0.061(3) Uani 1 1 d DU . .
C17 C 0.3732(10) 0.8005(6) 0.5304(13) 0.082(3) Uani 1 1 d DU . .
C18 C 0.4049(11) 0.7472(6) 0.6053(15) 0.096(4) Uani 1 1 d DU . .
H18 H 0.4444 0.7472 0.6926 0.115 Uiso 1 1 calc R . .
C19 C 0.3701(10) 0.6948(6) 0.5335(15) 0.087(4) Uani 1 1 d DU . .
C20 C 0.3195(11) 0.6886(6) 0.4027(15) 0.100(4) Uani 1 1 d DU . .
H20 H 0.3058 0.6501 0.3623 0.120 Uiso 1 1 calc R . .
C21 C 0.2902(10) 0.7425(5) 0.3347(15) 0.088(3) Uani 1 1 d DU . .
H21 H 0.2538 0.7414 0.2460 0.106 Uiso 1 1 calc R . .
C22 C 0.4182(6) 1.0487(5) 0.5374(10) 0.037(2) Uani 1 1 d . . .
H22 H 0.4222 1.0644 0.4595 0.044 Uiso 1 1 calc R . .
C23 C 0.4952(7) 1.0509(5) 0.6486(11) 0.042(3) Uani 1 1 d . . .
H23 H 0.5500 1.0683 0.6458 0.051 Uiso 1 1 calc R . .
C24 C 0.4916(8) 1.0280(5) 0.7616(12) 0.049(3) Uani 1 1 d . . .
H24 H 0.5442 1.0276 0.8373 0.058 Uiso 1 1 calc R . .
C25 C 0.4091(7) 1.0052(5) 0.7633(11) 0.050(3) Uani 1 1 d . . .
H25 H 0.4045 0.9899 0.8412 0.060 Uiso 1 1 calc R . .
C26 C 0.3324(7) 1.0049(4) 0.6490(10) 0.036(2) Uani 1 1 d . . .
C27 C 0.2433(7) 0.9787(4) 0.6463(10) 0.031(2) Uani 1 1 d . . .
C28 C 0.2270(7) 0.9643(5) 0.7600(10) 0.043(3) Uani 1 1 d . . .
H28 H 0.2710 0.9730 0.8420 0.051 Uiso 1 1 calc R . .
C29 C 0.1440(8) 0.9367(5) 0.7496(11) 0.047(3) Uani 1 1 d . . .
H29 H 0.1323 0.9252 0.8253 0.056 Uiso 1 1 calc R . .
C30 C 0.0794(7) 0.9262(5) 0.6301(10) 0.039(3) Uani 1 1 d . . .
H30 H 0.0230 0.9076 0.6228 0.047 Uiso 1 1 calc R . .
C31 C 0.0982(7) 0.9436(4) 0.5178(9) 0.031(2) Uani 1 1 d . . .
C32 C 0.0287(6) 0.9360(4) 0.3853(9) 0.029(2) Uani 1 1 d . . .
C33 C -0.0550(7) 0.9100(5) 0.3654(11) 0.041(3) Uani 1 1 d . . .
H33 H -0.0716 0.8967 0.4361 0.050 Uiso 1 1 calc R . .
C34 C -0.1157(7) 0.9035(5) 0.2376(11) 0.044(3) Uani 1 1 d . . .
H34 H -0.1750 0.8876 0.2211 0.052 Uiso 1 1 calc R . .
C35 C -0.0878(7) 0.9205(5) 0.1371(11) 0.042(3) Uani 1 1 d . . .
H35 H -0.1265 0.9147 0.0504 0.050 Uiso 1 1 calc R . .
C36 C -0.0023(6) 0.9464(4) 0.1647(9) 0.032(2) Uani 1 1 d . . .
H36 H 0.0153 0.9601 0.0953 0.038 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
O3 Er1 O5 103.1(2) . .
O3 Er1 O7 78.2(2) . .
O5 Er1 O7 77.4(2) . .
O3 Er1 O1 78.7(2) . .
O5 Er1 O1 149.8(2) . .
O7 Er1 O1 73.4(2) . .
O3 Er1 O2 91.1(2) . .
O5 Er1 O2 153.7(2) . .
O7 Er1 O2 127.7(2) . .
O1 Er1 O2 54.2(2) . .
O3 Er1 N3 151.2(2) . .
O5 Er1 N3 90.8(2) . .
O7 Er1 N3 80.5(2) . .
O1 Er1 N3 76.8(2) . .
O2 Er1 N3 86.7(2) . .
O3 Er1 N2 142.2(2) . .
O5 Er1 N2 76.8(2) . .
O7 Er1 N2 136.3(2) . .
O1 Er1 N2 120.3(2) . .
O2 Er1 N2 78.4(2) . .
N3 Er1 N2 65.2(2) . .
O3 Er1 N1 77.0(2) . .
O5 Er1 N1 79.2(2) . .
O7 Er1 N1 140.8(2) . .
O1 Er1 N1 129.5(2) . .
O2 Er1 N1 82.7(2) . .
N3 Er1 N1 130.9(2) . .
N2 Er1 N1 65.7(2) . .
C26 N1 C22 117.8(8) . .
C26 N1 Er1 119.2(6) . .
C22 N1 Er1 122.0(6) . .
C31 N2 C27 119.6(8) . .
C31 N2 Er1 120.1(6) . .
C27 N2 Er1 120.3(6) . .
C32 N3 C36 117.5(8) . .
C32 N3 Er1 122.0(6) . .
C36 N3 Er1 120.3(6) . .
C1 O1 Er1 93.8(5) . .
C1 O2 Er1 92.8(5) . .
C8 O3 Er1 137.5(6) . .
C15 O5 Er1 138.2(8) . .
Er1 O7 H7B 108.7 . .
Er1 O7 H7C 108.7 . .
H7B O7 H7C 107.7 . .
O1 C1 O2 119.0(8) . .
O1 C1 C2 119.0(8) . .
O2 C1 C2 122.0(8) . .
C7 C2 C3 117.1(9) . .
C7 C2 C1 117.1(8) . .
C3 C2 C1 125.9(8) . .
C4 C3 C2 121.1(10) . .
C4 C3 Cl1 116.4(8) . .
C2 C3 Cl1 122.5(8) . .
C3 C4 C5 119.3(10) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 F1 120.4(11) . .
C6 C5 C4 121.4(9) . .
F1 C5 C4 118.2(10) . .
C5 C6 C7 119.1(10) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C6 C7 C2 122.1(9) . .
C6 C7 H7 118.9 . .
C2 C7 H7 118.9 . .
O4 C8 O3 123.2(9) . .
O4 C8 C9 121.4(10) . .
O3 C8 C9 115.3(9) . .
C10 C9 C14 118.0(11) . .
C10 C9 C8 124.7(11) . .
C14 C9 C8 117.3(10) . .
C9 C10 C11 122.3(14) . .
C9 C10 Cl2 122.8(10) . .
C11 C10 Cl2 114.9(12) . .
C12 C11 C10 117.1(15) . .
C12 C11 H11 121.4 . .
C10 C11 H11 121.4 . .
C11 C12 C13 125.2(14) . .
C11 C12 F2 119.8(17) . .
C13 C12 F2 114.9(19) . .
C12 C13 C14 118.1(15) . .
C12 C13 H13 121.0 . .
C14 C13 H13 121.0 . .
C13 C14 C9 119.2(14) . .
C13 C14 H14 120.4 . .
C9 C14 H14 120.4 . .
O6 C15 O5 123.7(10) . .
O6 C15 C16 114.7(11) . .
O5 C15 C16 121.5(12) . .
C17 C16 C21 118.8(11) . .
C17 C16 C15 124.0(11) . .
C21 C16 C15 117.1(11) . .
C16 C17 C18 124.1(14) . .
C16 C17 Cl3 124.4(9) . .
C18 C17 Cl3 111.5(11) . .
C19 C18 C17 111.2(14) . .
C19 C18 H18 124.4 . .
C17 C18 H18 124.4 . .
C20 C19 C18 129.7(14) . .
C20 C19 F3 113.4(13) . .
C18 C19 F3 116.6(13) . .
C19 C20 C21 115.9(15) . .
C19 C20 H20 122.0 . .
C21 C20 H20 122.0 . .
C20 C21 C16 119.8(13) . .
C20 C21 H21 120.1 . .
C16 C21 H21 120.1 . .
N1 C22 C23 122.7(10) . .
N1 C22 H22 118.7 . .
C23 C22 H22 118.7 . .
C24 C23 C22 119.8(11) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C25 118.5(11) . .
C23 C24 H24 120.8 . .
C25 C24 H24 120.8 . .
C24 C25 C26 119.8(11) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
N1 C26 C25 121.3(10) . .
N1 C26 C27 117.4(9) . .
C25 C26 C27 121.2(10) . .
N2 C27 C28 121.8(9) . .
N2 C27 C26 116.5(9) . .
C28 C27 C26 121.6(10) . .
C27 C28 C29 118.3(10) . .
C27 C28 H28 120.8 . .
C29 C28 H28 120.8 . .
C30 C29 C28 120.3(10) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C31 119.1(10) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
N2 C31 C30 120.8(9) . .
N2 C31 C32 117.7(8) . .
C30 C31 C32 121.5(9) . .
N3 C32 C33 122.9(9) . .
N3 C32 C31 114.8(8) . .
C33 C32 C31 122.1(9) . .
C32 C33 C34 118.5(10) . .
C32 C33 H33 120.8 . .
C34 C33 H33 120.8 . .
C35 C34 C33 119.3(10) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C34 C35 C36 118.9(10) . .
C34 C35 H35 120.6 . .
C36 C35 H35 120.6 . .
N3 C36 C35 122.7(9) . .
N3 C36 H36 118.6 . .
C35 C36 H36 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O3 2.199(6) .
Er1 O5 2.245(6) .
Er1 O7 2.357(6) .
Er1 O1 2.363(6) .
Er1 O2 2.375(6) .
Er1 N3 2.452(7) .
Er1 N2 2.463(7) .
Er1 N1 2.485(8) .
Cl1 C3 1.708(11) .
Cl2 C10 1.699(14) .
Cl3 C17 1.677(15) .
F1 C5 1.344(11) .
F2 C12 1.371(16) .
F3 C19 1.395(15) .
N1 C26 1.328(12) .
N1 C22 1.329(12) .
N2 C31 1.331(11) .
N2 C27 1.339(12) .
N3 C32 1.331(11) .
N3 C36 1.334(11) .
O1 C1 1.246(10) .
O2 C1 1.261(11) .
O3 C8 1.267(11) .
O4 C8 1.232(11) .
O5 C15 1.243(13) .
O6 C15 1.237(15) .
O7 H7B 0.8500 .
O7 H7C 0.8501 .
C1 C2 1.477(12) .
C2 C7 1.369(13) .
C2 C3 1.389(12) .
C3 C4 1.361(14) .
C4 C5 1.366(15) .
C4 H4 0.9300 .
C5 C6 1.339(15) .
C6 C7 1.366(13) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.482(14) .
C9 C10 1.358(15) .
C9 C14 1.413(16) .
C10 C11 1.385(18) .
C11 C12 1.32(2) .
C11 H11 0.9300 .
C12 C13 1.35(2) .
C13 C14 1.387(17) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.491(14) .
C16 C17 1.382(9) .
C16 C21 1.419(9) .
C17 C18 1.397(9) .
C18 C19 1.372(9) .
C18 H18 0.9300 .
C19 C20 1.367(9) .
C20 C21 1.368(9) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.365(14) .
C22 H22 0.9300 .
C23 C24 1.339(15) .
C23 H23 0.9300 .
C24 C25 1.361(15) .
C24 H24 0.9300 .
C25 C26 1.383(14) .
C25 H25 0.9300 .
C26 C27 1.468(15) .
C27 C28 1.372(14) .
C28 C29 1.373(14) .
C28 H28 0.9300 .
C29 C30 1.350(14) .
C29 H29 0.9300 .
C30 C31 1.394(13) .
C30 H30 0.9300 .
C31 C32 1.471(13) .
C32 C33 1.348(13) .
C33 C34 1.382(14) .
C33 H33 0.9300 .
C34 C35 1.348(15) .
C34 H34 0.9300 .
C35 C36 1.359(13) .
C35 H35 0.9300 .
C36 H36 0.9300 .
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 Er1 N1 C26 -179.6(7) . . . .
O5 Er1 N1 C26 -73.3(7) . . . .
O7 Er1 N1 C26 -127.5(7) . . . .
O1 Er1 N1 C26 117.1(7) . . . .
O2 Er1 N1 C26 87.5(7) . . . .
N3 Er1 N1 C26 8.3(8) . . . .
N2 Er1 N1 C26 7.0(6) . . . .
O3 Er1 N1 C22 -11.2(7) . . . .
O5 Er1 N1 C22 95.2(7) . . . .
O7 Er1 N1 C22 41.0(9) . . . .
O1 Er1 N1 C22 -74.4(8) . . . .
O2 Er1 N1 C22 -104.0(7) . . . .
N3 Er1 N1 C22 176.8(7) . . . .
N2 Er1 N1 C22 175.5(8) . . . .
O3 Er1 N2 C31 168.3(6) . . . .
O5 Er1 N2 C31 -97.1(7) . . . .
O7 Er1 N2 C31 -41.8(8) . . . .
O1 Er1 N2 C31 55.9(7) . . . .
O2 Er1 N2 C31 91.7(6) . . . .
N3 Er1 N2 C31 0.0(6) . . . .
N1 Er1 N2 C31 178.9(7) . . . .
O3 Er1 N2 C27 -12.8(9) . . . .
O5 Er1 N2 C27 81.7(7) . . . .
O7 Er1 N2 C27 137.1(6) . . . .
O1 Er1 N2 C27 -125.2(6) . . . .
O2 Er1 N2 C27 -89.4(7) . . . .
N3 Er1 N2 C27 178.8(7) . . . .
N1 Er1 N2 C27 -2.2(6) . . . .
O3 Er1 N3 C32 -162.5(6) . . . .
O5 Er1 N3 C32 77.7(7) . . . .
O7 Er1 N3 C32 154.8(7) . . . .
O1 Er1 N3 C32 -130.1(7) . . . .
O2 Er1 N3 C32 -76.1(7) . . . .
N2 Er1 N3 C32 2.6(6) . . . .
N1 Er1 N3 C32 1.3(8) . . . .
O3 Er1 N3 C36 13.5(10) . . . .
O5 Er1 N3 C36 -106.3(7) . . . .
O7 Er1 N3 C36 -29.2(7) . . . .
O1 Er1 N3 C36 45.9(7) . . . .
O2 Er1 N3 C36 99.9(7) . . . .
N2 Er1 N3 C36 178.6(7) . . . .
N1 Er1 N3 C36 177.3(6) . . . .
O3 Er1 O1 C1 -97.4(6) . . . .
O5 Er1 O1 C1 165.8(5) . . . .
O7 Er1 O1 C1 -178.4(6) . . . .
O2 Er1 O1 C1 2.3(5) . . . .
N3 Er1 O1 C1 97.8(6) . . . .
N2 Er1 O1 C1 47.2(6) . . . .
N1 Er1 O1 C1 -34.9(7) . . . .
O3 Er1 O2 C1 72.9(5) . . . .
O5 Er1 O2 C1 -163.5(5) . . . .
O7 Er1 O2 C1 -3.0(6) . . . .
O1 Er1 O2 C1 -2.2(5) . . . .
N3 Er1 O2 C1 -78.3(5) . . . .
N2 Er1 O2 C1 -143.7(5) . . . .
N1 Er1 O2 C1 149.7(5) . . . .
O5 Er1 O3 C8 105.6(10) . . . .
O7 Er1 O3 C8 31.7(10) . . . .
O1 Er1 O3 C8 -43.5(10) . . . .
O2 Er1 O3 C8 -96.6(10) . . . .
N3 Er1 O3 C8 -11.4(13) . . . .
N2 Er1 O3 C8 -169.0(9) . . . .
N1 Er1 O3 C8 -178.9(10) . . . .
O3 Er1 O5 C15 -94.7(11) . . . .
O7 Er1 O5 C15 -20.1(10) . . . .
O1 Er1 O5 C15 -4.6(13) . . . .
O2 Er1 O5 C15 144.1(10) . . . .
N3 Er1 O5 C15 59.9(11) . . . .
N2 Er1 O5 C15 124.2(11) . . . .
N1 Er1 O5 C15 -168.5(11) . . . .
Er1 O1 C1 O2 -4.0(9) . . . .
Er1 O1 C1 C2 179.4(7) . . . .
Er1 O2 C1 O1 4.0(9) . . . .
Er1 O2 C1 C2 -179.6(7) . . . .
O1 C1 C2 C7 18.0(13) . . . .
O2 C1 C2 C7 -158.5(9) . . . .
O1 C1 C2 C3 -161.3(9) . . . .
O2 C1 C2 C3 22.2(14) . . . .
C7 C2 C3 C4 1.1(15) . . . .
C1 C2 C3 C4 -179.6(9) . . . .
C7 C2 C3 Cl1 -178.3(8) . . . .
C1 C2 C3 Cl1 1.1(14) . . . .
C2 C3 C4 C5 -0.9(16) . . . .
Cl1 C3 C4 C5 178.5(8) . . . .
C3 C4 C5 C6 1.0(17) . . . .
C3 C4 C5 F1 179.9(10) . . . .
F1 C5 C6 C7 179.8(10) . . . .
C4 C5 C6 C7 -1.3(17) . . . .
C5 C6 C7 C2 1.5(17) . . . .
C3 C2 C7 C6 -1.4(15) . . . .
C1 C2 C7 C6 179.2(9) . . . .
Er1 O3 C8 O4 -49.8(15) . . . .
Er1 O3 C8 C9 128.4(9) . . . .
O4 C8 C9 C10 -31.4(16) . . . .
O3 C8 C9 C10 150.4(11) . . . .
O4 C8 C9 C14 148.7(10) . . . .
O3 C8 C9 C14 -29.5(13) . . . .
C14 C9 C10 C11 -2.0(19) . . . .
C8 C9 C10 C11 178.1(13) . . . .
C14 C9 C10 Cl2 179.0(9) . . . .
C8 C9 C10 Cl2 -0.9(17) . . . .
C9 C10 C11 C12 0(2) . . . .
Cl2 C10 C11 C12 178.9(14) . . . .
C10 C11 C12 C13 2(3) . . . .
C10 C11 C12 F2 -177.3(14) . . . .
C11 C12 C13 C14 -1(3) . . . .
F2 C12 C13 C14 178.2(13) . . . .
C12 C13 C14 C9 -2(2) . . . .
C10 C9 C14 C13 2.8(17) . . . .
C8 C9 C14 C13 -177.3(10) . . . .
Er1 O5 C15 O6 14(2) . . . .
Er1 O5 C15 C16 -162.3(8) . . . .
O6 C15 C16 C17 168.8(13) . . . .
O5 C15 C16 C17 -14.8(19) . . . .
O6 C15 C16 C21 -11.4(17) . . . .
O5 C15 C16 C21 164.9(12) . . . .
C21 C16 C17 C18 -3(2) . . . .
C15 C16 C17 C18 176.4(13) . . . .
C21 C16 C17 Cl3 175.5(11) . . . .
C15 C16 C17 Cl3 -5(2) . . . .
C16 C17 C18 C19 -1(2) . . . .
Cl3 C17 C18 C19 179.9(12) . . . .
C17 C18 C19 C20 7(3) . . . .
C17 C18 C19 F3 179.6(13) . . . .
C18 C19 C20 C21 -8(3) . . . .
F3 C19 C20 C21 179.5(13) . . . .
C19 C20 C21 C16 2(2) . . . .
C17 C16 C21 C20 3(2) . . . .
C15 C16 C21 C20 -177.0(13) . . . .
C26 N1 C22 C23 2.3(14) . . . .
Er1 N1 C22 C23 -166.4(8) . . . .
N1 C22 C23 C24 0.8(16) . . . .
C22 C23 C24 C25 -2.7(17) . . . .
C23 C24 C25 C26 1.5(17) . . . .
C22 N1 C26 C25 -3.4(14) . . . .
Er1 N1 C26 C25 165.5(7) . . . .
C22 N1 C26 C27 -179.8(8) . . . .
Er1 N1 C26 C27 -10.8(11) . . . .
C24 C25 C26 N1 1.6(16) . . . .
C24 C25 C26 C27 177.9(10) . . . .
C31 N2 C27 C28 -3.6(14) . . . .
Er1 N2 C27 C28 177.6(7) . . . .
C31 N2 C27 C26 176.8(8) . . . .
Er1 N2 C27 C26 -2.1(11) . . . .
N1 C26 C27 N2 8.5(13) . . . .
C25 C26 C27 N2 -167.8(9) . . . .
N1 C26 C27 C28 -171.1(9) . . . .
C25 C26 C27 C28 12.5(15) . . . .
N2 C27 C28 C29 4.0(15) . . . .
C26 C27 C28 C29 -176.4(9) . . . .
C27 C28 C29 C30 -2.2(17) . . . .
C28 C29 C30 C31 0.1(17) . . . .
C27 N2 C31 C30 1.3(13) . . . .
Er1 N2 C31 C30 -179.8(7) . . . .
C27 N2 C31 C32 178.9(8) . . . .
Er1 N2 C31 C32 -2.2(11) . . . .
C29 C30 C31 N2 0.4(15) . . . .
C29 C30 C31 C32 -177.1(10) . . . .
C36 N3 C32 C33 3.6(14) . . . .
Er1 N3 C32 C33 179.7(7) . . . .
C36 N3 C32 C31 179.3(8) . . . .
Er1 N3 C32 C31 -4.6(11) . . . .
N2 C31 C32 N3 4.4(12) . . . .
C30 C31 C32 N3 -178.0(9) . . . .
N2 C31 C32 C33 -179.9(9) . . . .
C30 C31 C32 C33 -2.3(14) . . . .
N3 C32 C33 C34 -3.5(15) . . . .
C31 C32 C33 C34 -178.8(9) . . . .
C32 C33 C34 C35 3.1(16) . . . .
C33 C34 C35 C36 -3.1(16) . . . .
C32 N3 C36 C35 -3.6(14) . . . .
Er1 N3 C36 C35 -179.7(7) . . . .
C34 C35 C36 N3 3.4(16) . . . .
