#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:45:19 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/88/7718883.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_7718883
loop_
_publ_author_name
'Ilmi, Rashid'
'Kansız, Sevgi'
'Al Rasbi, Nawal K.'
'Anjum, Sadiya'
'Van Deun, Rik'
'Khan, Muhammad S.'
_publ_section_title
;
 Efficient 0.4 μm-1.6 μm emission from muffin-shaped
 nine-coordinated ternary samarium(III) and erbium(III) complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10370
_journal_page_last               10380
_journal_paper_doi               10.1039/d5dt00710k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C33 H24 Er F9 N6 O6, C H2 Cl2'
_chemical_formula_sum            'C34 H26 Cl2 Er F9 N6 O6'
_chemical_formula_weight         1023.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-12-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-03 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                107.70(3)
_cell_angle_beta                 101.50(3)
_cell_angle_gamma                91.00(3)
_cell_formula_units_Z            2
_cell_length_a                   11.620(2)
_cell_length_b                   13.190(3)
_cell_length_c                   13.590(3)
_cell_measurement_reflns_used    6544
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      3.0
_cell_volume                     1937.7(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'stoe ipds ii'
_diffrn_measurement_method       'w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13189
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.139
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1006
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.858
_refine_diff_density_min         -2.525
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       0.0117(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1727P)²+4.1457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5801
_reflns_number_total             6790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00710k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7718882--7718883.cif.'
_cod_database_code               7718883
_shelx_shelxl_version_number     2018/3
_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   0.795
_shelx_estimated_absorpt_t_min   0.715
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.4319
 -0.4319
2. Restrained distances
 Cl1-C1D
 1.7 with sigma of 0.02
 Cl2-C1D
 1.7 with sigma of 0.02
3. Rigid bond restraints
 F1, F2, F3, F4, F5, F6, F7, F8, F9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5.a Secondary CH2 refined with riding coordinates:
 C1D(H1D1,H1D2)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C27(H27), C32(H32)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.82314(3) 0.24789(3) 0.74101(3) 0.0324(3) Uani 1 1 d . . . . .
O1 O 0.7779(7) 0.0873(6) 0.7782(7) 0.0506(19) Uani 1 1 d . . . . .
O2 O 0.9859(7) 0.1491(7) 0.7412(8) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.6516(6) 0.2622(7) 0.8077(7) 0.0494(19) Uani 1 1 d . . . . .
O4 O 0.8867(7) 0.2860(6) 0.9215(6) 0.0448(17) Uani 1 1 d . . . . .
O5 O 0.8800(7) 0.2484(7) 0.5881(6) 0.0473(19) Uani 1 1 d . . . . .
O6 O 1.0050(6) 0.3650(6) 0.7866(6) 0.0462(18) Uani 1 1 d . . . . .
N1 N 0.6974(7) 0.1097(6) 0.5723(7) 0.0364(18) Uani 1 1 d . . . . .
N2 N 0.6518(7) 0.3159(6) 0.6351(6) 0.0328(17) Uani 1 1 d . . . . .
N3 N 0.7855(8) 0.4485(7) 0.8140(7) 0.040(2) Uani 1 1 d . . . . .
N4 N 0.5152(8) 0.4468(7) 0.6325(7) 0.0381(19) Uani 1 1 d . . . . .
N5 N 0.4768(8) 0.2769(7) 0.5034(7) 0.042(2) Uani 1 1 d . . . . .
F1 F 0.6910(13) -0.1035(12) 0.7866(11) 0.142(6) Uani 1 1 d . U . . .
F2 F 0.7359(14) 0.0079(13) 0.9375(13) 0.141(5) Uiso 1 1 d . . . . .
F3 F 0.8359(15) -0.1149(13) 0.8867(17) 0.167(7) Uani 1 1 d . U . . .
F4 F 0.438(2) 0.2866(16) 0.8224(18) 0.186(7) Uiso 1 1 d . U . . .
F5 F 0.452(2) 0.2046(19) 0.9027(19) 0.205(8) Uiso 1 1 d . U . . .
F6 F 0.4834(18) 0.3644(15) 0.9841(16) 0.170(6) Uiso 1 1 d . . . . .
F7 F 0.9237(12) 0.2262(13) 0.3837(8) 0.135(5) Uani 1 1 d . . . . .
F8 F 0.9500(12) 0.0898(10) 0.4369(10) 0.115(4) Uiso 1 1 d . . . . .
F9 F 1.0907(9) 0.1822(8) 0.4335(8) 0.086(3) Uani 1 1 d . . . . .
C1 C 0.8555(10) 0.5113(9) 0.9015(10) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.924205 0.486097 0.930209 0.058 Uiso 1 1 calc R U . . .
C2 C 0.8279(10) 0.6174(9) 0.9533(10) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.877341 0.660223 1.015226 0.062 Uiso 1 1 calc R U . . .
C3 C 0.7273(11) 0.6544(9) 0.9096(10) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.708300 0.723327 0.940823 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6550(10) 0.5891(8) 0.8196(9) 0.045(2) Uani 1 1 d . . . . .
H4 H 0.585257 0.612389 0.790314 0.054 Uiso 1 1 calc R U . . .
C5 C 0.6868(9) 0.4872(8) 0.7722(8) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.6127(8) 0.4131(7) 0.6741(8) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.4522(9) 0.3784(8) 0.5475(9) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.5776(9) 0.2504(8) 0.5506(7) 0.032(2) Uani 1 1 d . . . . .
C9 C 0.6085(10) 0.1385(8) 0.5097(8) 0.038(2) Uani 1 1 d . . . . .
C10 C 0.5469(12) 0.0710(9) 0.4161(9) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.483118 0.092769 0.376494 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5837(13) -0.0361(10) 0.3799(10) 0.058(3) Uani 1 1 d . . . . .
H11 H 0.545871 -0.084297 0.315360 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6739(11) -0.0633(9) 0.4425(11) 0.053(3) Uani 1 1 d . . . . .
H12 H 0.699657 -0.131483 0.422171 0.064 Uiso 1 1 calc R U . . .
C13 C 0.7275(12) 0.0099(9) 0.5362(11) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.789793 -0.011200 0.578139 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3391(9) 0.4099(9) 0.4944(9) 0.041(2) Uani 1 1 d . . . . .
C15 C 0.2744(11) 0.3433(11) 0.3992(10) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.299486 0.277563 0.365711 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1718(13) 0.3779(13) 0.3559(12) 0.064(4) Uani 1 1 d . . . . .
H16 H 0.126379 0.334572 0.291975 0.076 Uiso 1 1 calc R U . . .
C17 C 0.1351(14) 0.4733(15) 0.4037(14) 0.078(5) Uani 1 1 d . . . . .
H17 H 0.064539 0.495291 0.374221 0.094 Uiso 1 1 calc R U . . .
C18 C 0.2076(15) 0.5397(14) 0.5009(16) 0.088(5) Uani 1 1 d . . . . .
H18 H 0.184981 0.606782 0.533636 0.105 Uiso 1 1 calc R U . . .
N6 N 0.3083(10) 0.5068(9) 0.5460(11) 0.071(3) Uani 1 1 d . . . . .
C20 C 1.1589(14) 0.0807(14) 0.8048(17) 0.086(5) Uani 1 1 d . . . . .
H20A H 1.197438 0.149267 0.815178 0.129 Uiso 1 1 calc R U . . .
H20B H 1.176929 0.029446 0.743835 0.129 Uiso 1 1 calc R U . . .
H20C H 1.185973 0.058653 0.866041 0.129 Uiso 1 1 calc R U . . .
C21 C 1.0311(11) 0.0880(10) 0.7887(10) 0.050(3) Uani 1 1 d . . . . .
C22 C 0.9578(14) 0.0254(11) 0.8299(11) 0.065(4) Uani 1 1 d . . . . .
H22 H 0.994134 -0.019178 0.865984 0.078 Uiso 1 1 calc R U . . .
C23 C 0.8422(11) 0.0299(8) 0.8177(9) 0.046(3) Uani 1 1 d . . . . .
C24 C 0.7751(16) -0.0432(12) 0.8578(12) 0.069(4) Uani 1 1 d . . . . .
C25 C 0.9116(14) 0.2815(14) 1.0978(11) 0.070(4) Uani 1 1 d . . . . .
H25A H 0.959311 0.222376 1.081917 0.105 Uiso 1 1 calc R U . . .
H25B H 0.863513 0.271965 1.144610 0.105 Uiso 1 1 calc R U . . .
H25C H 0.961647 0.346604 1.131094 0.105 Uiso 1 1 calc R U . . .
C26 C 0.8344(10) 0.2869(9) 0.9976(9) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.7182(12) 0.2910(11) 0.9911(11) 0.058(3) Uani 1 1 d . . . . .
H27 H 0.691664 0.300849 1.053332 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6328(11) 0.2817(9) 0.8994(9) 0.046(3) Uani 1 1 d . . . . .
C29 C 0.5091(17) 0.2912(15) 0.9064(15) 0.081(4) Uiso 1 1 d . . . . .
C30 C 1.1975(13) 0.4385(13) 0.7997(14) 0.075(4) Uani 1 1 d . . . . .
H30A H 1.190598 0.508879 0.793495 0.113 Uiso 1 1 calc R U . . .
H30B H 1.262675 0.408049 0.770903 0.113 Uiso 1 1 calc R U . . .
H30C H 1.210490 0.442779 0.872898 0.113 Uiso 1 1 calc R U . . .
C31 C 1.0856(10) 0.3693(8) 0.7397(11) 0.048(3) Uani 1 1 d . . . . .
C32 C 1.0806(10) 0.3105(9) 0.6321(10) 0.048(3) Uani 1 1 d . . . . .
H32 H 1.147927 0.310889 0.604990 0.057 Uiso 1 1 calc R U . . .
C33 C 0.9815(11) 0.2544(9) 0.5683(10) 0.047(3) Uani 1 1 d . . . . .
C34 C 0.9899(14) 0.1911(11) 0.4567(11) 0.062(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3604(17) 0.6639(12) 0.7591(11) 0.259(7) Uani 1 1 d D . . . .
C1D C 0.404(3) 0.7604(17) 0.725(2) 0.136(10) Uani 1 1 d D . . . .
H1D1 H 0.355663 0.762726 0.658491 0.163 Uiso 1 1 calc R U . . .
H1D2 H 0.485946 0.759169 0.720402 0.163 Uiso 1 1 calc R U . . .
Cl2 Cl 0.382(4) 0.859(2) 0.828(4) 0.77(5) Uani 1 1 d 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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Er1 O6 132.4(3) . . ?
O1 Er1 N1 70.2(3) . . ?
O1 Er1 N2 115.7(3) . . ?
O1 Er1 N3 135.9(3) . . ?
O2 Er1 O1 70.6(3) . . ?
O2 Er1 O3 138.4(3) . . ?
O2 Er1 O6 69.5(3) . . ?
O2 Er1 N1 93.9(3) . . ?
O2 Er1 N2 148.3(3) . . ?
O2 Er1 N3 136.2(3) . . ?
O3 Er1 O1 70.3(3) . . ?
O3 Er1 O6 133.0(3) . . ?
O3 Er1 N1 86.1(3) . . ?
O3 Er1 N2 65.4(3) . . ?
O3 Er1 N3 70.3(3) . . ?
O4 Er1 O1 74.2(3) . . ?
O4 Er1 O2 81.4(3) . . ?
O4 Er1 O3 74.7(3) . . ?
O4 Er1 O6 75.2(3) . . ?
O4 Er1 N1 143.5(3) . . ?
O4 Er1 N2 130.1(3) . . ?
O4 Er1 N3 77.0(3) . . ?
O5 Er1 O1 123.1(3) . . ?
O5 Er1 O2 76.9(3) . . ?
O5 Er1 O3 138.4(3) . . ?
O5 Er1 O4 144.2(3) . . ?
O5 Er1 O6 70.7(3) . . ?
O5 Er1 N1 66.8(3) . . ?
O5 Er1 N2 74.2(3) . . ?
O5 Er1 N3 99.6(3) . . ?
O6 Er1 N1 136.9(3) . . ?
O6 Er1 N2 111.8(3) . . ?
O6 Er1 N3 68.3(3) . . ?
N1 Er1 N3 125.4(3) . . ?
N2 Er1 N1 62.9(3) . . ?
N2 Er1 N3 62.6(3) . . ?
C23 O1 Er1 131.1(8) . . ?
C21 O2 Er1 136.9(8) . . ?
C28 O3 Er1 133.3(8) . . ?
C26 O4 Er1 133.9(7) . . ?
C33 O5 Er1 130.9(8) . . ?
C31 O6 Er1 133.2(8) . . ?
C9 N1 Er1 121.5(6) . . ?
C13 N1 Er1 121.6(8) . . ?
C13 N1 C9 116.4(10) . . ?
C6 N2 Er1 122.0(6) . . ?
C8 N2 Er1 122.0(6) . . ?
C8 N2 C6 114.1(8) . . ?
C1 N3 Er1 119.9(8) . . ?
C1 N3 C5 118.4(9) . . ?
C5 N3 Er1 121.1(7) . . ?
C7 N4 C6 115.3(9) . . ?
C8 N5 C7 114.7(9) . . ?
C29 F4 F5 47.9(13) . . ?
C29 F5 F4 45.8(13) . . ?
N3 C1 H1 119.2 . . ?
N3 C1 C2 121.7(11) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(11) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(10) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(11) . . ?
C5 C4 H4 120.3 . . ?
N3 C5 C4 122.4(10) . . ?
N3 C5 C6 115.7(9) . . ?
C4 C5 C6 121.9(9) . . ?
N2 C6 C5 117.0(9) . . ?
N4 C6 N2 125.5(9) . . ?
N4 C6 C5 117.5(9) . . ?
N4 C7 N5 125.6(9) . . ?
N4 C7 C14 119.0(9) . . ?
N5 C7 C14 115.3(10) . . ?
N2 C8 C9 117.3(8) . . ?
N5 C8 N2 124.7(9) . . ?
N5 C8 C9 118.0(9) . . ?
N1 C9 C8 115.5(9) . . ?
N1 C9 C10 123.4(10) . . ?
C10 C9 C8 121.1(10) . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.0(12) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.9(12) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(11) . . ?
C13 C12 H12 120.4 . . ?
N1 C13 C12 125.0(12) . . ?
N1 C13 H13 117.5 . . ?
C12 C13 H13 117.5 . . ?
C15 C14 C7 121.0(10) . . ?
N6 C14 C7 114.9(10) . . ?
N6 C14 C15 124.0(10) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.4(13) . . ?
C16 C15 H15 121.3 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.7(14) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.3(13) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 119.4 . . ?
N6 C18 C17 121.2(16) . . ?
N6 C18 H18 119.4 . . ?
C14 N6 C18 117.4(14) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
O2 C21 C20 118.9(13) . . ?
O2 C21 C22 120.4(11) . . ?
C20 C21 C22 120.6(12) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.7(11) . . ?
C23 C22 H22 118.7 . . ?
O1 C23 C22 129.3(12) . . ?
O1 C23 C24 112.8(12) . . ?
C22 C23 C24 117.9(12) . . ?
F1 C24 F3 100.1(15) . . ?
F1 C24 C23 113.6(13) . . ?
F2 C24 F1 109.8(18) . . ?
F2 C24 F3 105.4(16) . . ?
F2 C24 C23 112.1(14) . . ?
F3 C24 C23 115.0(15) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
O4 C26 C25 116.3(11) . . ?
O4 C26 C27 124.5(11) . . ?
C27 C26 C25 119.3(12) . . ?
C26 C27 H27 117.0 . . ?
C26 C27 C28 126.1(12) . . ?
C28 C27 H27 117.0 . . ?
O3 C28 C27 125.7(11) . . ?
O3 C28 C29 115.0(13) . . ?
C27 C28 C29 119.3(12) . . ?
F4 C29 F5 86.4(19) . . ?
F4 C29 F6 110(2) . . ?
F4 C29 C28 115.8(18) . . ?
F5 C29 C28 115.6(18) . . ?
F6 C29 F5 105.0(19) . . ?
F6 C29 C28 119.2(18) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
O6 C31 C30 119.1(12) . . ?
O6 C31 C32 123.9(11) . . ?
C32 C31 C30 117.0(11) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.1(10) . . ?
C33 C32 H32 119.0 . . ?
O5 C33 C32 128.7(12) . . ?
O5 C33 C34 114.7(12) . . ?
C32 C33 C34 116.6(11) . . ?
F7 C34 F8 106.5(15) . . ?
F7 C34 C33 112.8(12) . . ?
F8 C34 C33 108.9(11) . . ?
F9 C34 F7 105.8(12) . . ?
F9 C34 F8 102.9(12) . . ?
F9 C34 C33 119.0(13) . . ?
C1D Cl1 Cl2 42.4(10) . . ?
Cl1 C1D H1D1 112.2 . . ?
Cl1 C1D H1D2 112.2 . . ?
Cl1 C1D Cl2 97.6(18) . . ?
H1D1 C1D H1D2 109.8 . . ?
Cl2 C1D H1D1 112.2 . . ?
Cl2 C1D H1D2 112.2 . . ?
C1D Cl2 Cl1 40.0(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.396(7) . ?
Er1 O2 2.316(8) . ?
Er1 O3 2.337(8) . ?
Er1 O4 2.309(8) . ?
Er1 O5 2.305(7) . ?
Er1 O6 2.453(7) . ?
Er1 N1 2.597(9) . ?
Er1 N2 2.558(8) . ?
Er1 N3 2.606(9) . ?
O1 C23 1.235(14) . ?
O2 C21 1.240(14) . ?
O3 C28 1.258(13) . ?
O4 C26 1.296(13) . ?
O5 C33 1.267(14) . ?
O6 C31 1.243(14) . ?
N1 C9 1.341(14) . ?
N1 C13 1.337(14) . ?
N2 C6 1.354(12) . ?
N2 C8 1.336(13) . ?
N3 C1 1.324(15) . ?
N3 C5 1.355(14) . ?
N4 C6 1.310(13) . ?
N4 C7 1.300(14) . ?
N5 C7 1.351(13) . ?
N5 C8 1.326(14) . ?
F1 C24 1.28(2) . ?
F2 C24 1.26(2) . ?
F3 C24 1.30(2) . ?
F4 F5 1.74(3) . ?
F4 C29 1.25(3) . ?
F5 C29 1.30(3) . ?
F6 C29 1.28(2) . ?
F7 C34 1.333(19) . ?
F8 C34 1.335(17) . ?
F9 C34 1.272(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.437(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(14) . ?
C5 C6 1.481(14) . ?
C7 C14 1.498(14) . ?
C8 C9 1.488(13) . ?
C9 C10 1.359(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.449(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.339(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(17) . ?
C14 N6 1.351(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.35(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.43(3) . ?
C18 H18 0.9300 . ?
C18 N6 1.351(18) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.47(2) . ?
C21 C22 1.473(19) . ?
C22 H22 0.9300 . ?
C22 C23 1.33(2) . ?
C23 C24 1.515(18) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.497(17) . ?
C26 C27 1.339(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.401(18) . ?
C28 C29 1.46(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.507(18) . ?
C31 C32 1.420(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.344(18) . ?
C33 C34 1.516(18) . ?
Cl1 C1D 1.588(16) . ?
Cl1 Cl2 2.45(3) . ?
C1D H1D1 0.9700 . ?
C1D H1D2 0.9700 . ?
C1D Cl2 1.663(19) . ?
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
_geom_torsion_publ_flag
Er1 O1 C23 C22 -17(2) . . . . ?
Er1 O1 C23 C24 162.1(9) . . . . ?
Er1 O2 C21 C20 -151.0(12) . . . . ?
Er1 O2 C21 C22 28(2) . . . . ?
Er1 O3 C28 C27 -6.8(19) . . . . ?
Er1 O3 C28 C29 175.5(9) . . . . ?
Er1 O4 C26 C25 160.7(9) . . . . ?
Er1 O4 C26 C27 -18.4(18) . . . . ?
Er1 O5 C33 C32 -35.8(17) . . . . ?
Er1 O5 C33 C34 145.6(9) . . . . ?
Er1 O6 C31 C30 -168.1(10) . . . . ?
Er1 O6 C31 C32 10.2(17) . . . . ?
Er1 N1 C9 C8 -7.6(12) . . . . ?
Er1 N1 C9 C10 174.2(9) . . . . ?
Er1 N1 C13 C12 -172.4(10) . . . . ?
Er1 N2 C6 N4 -168.8(8) . . . . ?
Er1 N2 C6 C5 11.3(12) . . . . ?
Er1 N2 C8 N5 168.1(7) . . . . ?
Er1 N2 C8 C9 -9.3(11) . . . . ?
Er1 N3 C1 C2 -170.4(9) . . . . ?
Er1 N3 C5 C4 169.6(8) . . . . ?
Er1 N3 C5 C6 -8.7(12) . . . . ?
O1 C23 C24 F1 56.5(19) . . . . ?
O1 C23 C24 F2 -68.7(18) . . . . ?
O1 C23 C24 F3 171.0(16) . . . . ?
O2 C21 C22 C23 1(2) . . . . ?
O3 C28 C29 F4 -5(2) . . . . ?
O3 C28 C29 F5 94(2) . . . . ?
O3 C28 C29 F6 -139.5(18) . . . . ?
O4 C26 C27 C28 8(2) . . . . ?
O5 C33 C34 F7 63.5(16) . . . . ?
O5 C33 C34 F8 -54.5(16) . . . . ?
O5 C33 C34 F9 -171.8(11) . . . . ?
O6 C31 C32 C33 8.1(18) . . . . ?
N1 C9 C10 C11 -3.3(18) . . . . ?
N2 C8 C9 N1 10.8(13) . . . . ?
N2 C8 C9 C10 -170.9(10) . . . . ?
N3 C1 C2 C3 -0.9(19) . . . . ?
N3 C5 C6 N2 -1.5(13) . . . . ?
N3 C5 C6 N4 178.6(9) . . . . ?
N4 C7 C14 C15 174.4(10) . . . . ?
N4 C7 C14 N6 -4.7(15) . . . . ?
N5 C7 C14 C15 -8.3(15) . . . . ?
N5 C7 C14 N6 172.5(10) . . . . ?
N5 C8 C9 N1 -166.7(9) . . . . ?
N5 C8 C9 C10 11.5(15) . . . . ?
F4 F5 C29 F6 110(2) . . . . ?
F4 F5 C29 C28 -117(2) . . . . ?
F5 F4 C29 F6 -105(2) . . . . ?
F5 F4 C29 C28 117(2) . . . . ?
C1 N3 C5 C4 -1.9(16) . . . . ?
C1 N3 C5 C6 179.8(10) . . . . ?
C1 C2 C3 C4 1.3(19) . . . . ?
C2 C3 C4 C5 -1.9(19) . . . . ?
C3 C4 C5 N3 2.3(17) . . . . ?
C3 C4 C5 C6 -179.5(11) . . . . ?
C4 C5 C6 N2 -179.8(10) . . . . ?
C4 C5 C6 N4 0.3(15) . . . . ?
C5 N3 C1 C2 1.2(17) . . . . ?
C6 N2 C8 N5 3.5(14) . . . . ?
C6 N2 C8 C9 -173.9(8) . . . . ?
C6 N4 C7 N5 3.0(15) . . . . ?
C6 N4 C7 C14 179.9(9) . . . . ?
C7 N4 C6 N2 1.2(15) . . . . ?
C7 N4 C6 C5 -179.0(9) . . . . ?
C7 N5 C8 N2 -0.1(14) . . . . ?
C7 N5 C8 C9 177.3(9) . . . . ?
C7 C14 C15 C16 179.9(11) . . . . ?
C7 C14 N6 C18 179.2(13) . . . . ?
C8 N2 C6 N4 -4.2(14) . . . . ?
C8 N2 C6 C5 175.9(8) . . . . ?
C8 N5 C7 N4 -3.5(15) . . . . ?
C8 N5 C7 C14 179.5(9) . . . . ?
C8 C9 C10 C11 178.5(10) . . . . ?
C9 N1 C13 C12 -0.9(18) . . . . ?
C9 C10 C11 C12 2.1(19) . . . . ?
C10 C11 C12 C13 -0.5(19) . . . . ?
C11 C12 C13 N1 0(2) . . . . ?
C13 N1 C9 C8 -179.1(10) . . . . ?
C13 N1 C9 C10 2.7(16) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C14 N6 C18 0(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 N6 -2(3) . . . . ?
C17 C18 N6 C14 2(3) . . . . ?
N6 C14 C15 C16 -1.0(19) . . . . ?
C20 C21 C22 C23 179.6(15) . . . . ?
C21 C22 C23 O1 -4(2) . . . . ?
C21 C22 C23 C24 176.4(13) . . . . ?
C22 C23 C24 F1 -124.2(17) . . . . ?
C22 C23 C24 F2 110.6(17) . . . . ?
C22 C23 C24 F3 -10(2) . . . . ?
C25 C26 C27 C28 -170.7(13) . . . . ?
C26 C27 C28 O3 4(2) . . . . ?
C26 C27 C28 C29 -178.1(14) . . . . ?
C27 C28 C29 F4 177.1(17) . . . . ?
C27 C28 C29 F5 -84(2) . . . . ?
C27 C28 C29 F6 43(2) . . . . ?
C30 C31 C32 C33 -173.5(12) . . . . ?
C31 C32 C33 O5 4(2) . . . . ?
C31 C32 C33 C34 -177.2(11) . . . . ?
C32 C33 C34 F7 -115.2(15) . . . . ?
C32 C33 C34 F8 126.8(13) . . . . ?
C32 C33 C34 F9 9.5(18) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.4319
2 -0.4319
