#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:45:19 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/88/7718882.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_7718882
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 H15 F9 N6 O6 Sm, C H4 O'
_chemical_formula_sum            'C34 H19 F9 N6 O7 Sm'
_chemical_formula_weight         944.90
_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                107.90(3)
_cell_angle_beta                 101.30(3)
_cell_angle_gamma                91.00(3)
_cell_formula_units_Z            2
_cell_length_a                   11.610(2)
_cell_length_b                   13.170(3)
_cell_length_c                   13.600(3)
_cell_measurement_reflns_used    6113
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3.5
_cell_volume                     1933.7(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      298(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  0.0857
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12310
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.894
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0136(15)
_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   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          2.539
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1257P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3803
_reflns_number_total             5512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00710k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7718882--7718883.cif.'
_cod_database_code               7718882
_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   0.738
_shelx_estimated_absorpt_t_min   0.688
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.44976
 0.55024
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C27(H27), C32(H32)
2.b Idealised Me refined as rotating group:
 C1M(H1M1,H1M2,H1M3)
2.c Idealised tetrahedral OH refined as rotating group:
 O1M(H1M)
;
_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
Sm1 Sm 0.17715(5) 0.75231(5) 0.25885(5) 0.0368(3) Uani 1 1 d . . . . .
F1 F 0.270(2) 0.9946(14) 0.0658(16) 0.254(13) Uani 1 1 d . . . . .
F2 F 0.1622(15) 1.1128(14) 0.1093(17) 0.200(8) Uani 1 1 d . . . . .
F3 F 0.3089(16) 1.1009(14) 0.2124(12) 0.187(8) Uani 1 1 d . . . . .
F4 F 0.0547(16) 0.9124(11) 0.5682(12) 0.174(7) Uani 1 1 d . . . . .
F5 F 0.0790(13) 0.7751(14) 0.6144(9) 0.161(7) Uani 1 1 d . . . . .
F6 F -0.0917(10) 0.8165(10) 0.5665(8) 0.112(4) Uani 1 1 d . . . . .
F7 F 0.5118(13) 0.6479(18) 0.0111(15) 0.235(12) Uani 1 1 d . . . . .
F8 F 0.542(2) 0.795(2) 0.094(3) 0.285(16) Uani 1 1 d . . . . .
F9 F 0.5564(15) 0.701(3) 0.1735(17) 0.290(17) Uani 1 1 d . . . . .
O1 O 0.0153(8) 0.8505(8) 0.2585(8) 0.065(3) Uani 1 1 d . . . . .
O2 O 0.2249(9) 0.9137(8) 0.2243(8) 0.070(3) Uani 1 1 d . . . . .
O3 O -0.0014(8) 0.6352(7) 0.2166(7) 0.057(2) Uani 1 1 d . . . . .
O4 O 0.1209(8) 0.7527(8) 0.4115(7) 0.062(3) Uani 1 1 d . . . . .
O5 O 0.1141(8) 0.7158(7) 0.0774(7) 0.058(2) Uani 1 1 d . . . . .
O6 O 0.3501(8) 0.7372(8) 0.1928(7) 0.061(3) Uani 1 1 d . . . . .
O1M O 0.6287(14) 0.3379(14) 0.2456(14) 0.133(5) Uiso 1 1 d . . . . .
H1M H 0.699819 0.348851 0.251508 0.200 Uiso 1 1 calc R U . . .
N1 N 0.2163(9) 0.5534(8) 0.1856(8) 0.052(3) Uani 1 1 d . . . . .
N2 N 0.3478(9) 0.6838(8) 0.3644(8) 0.052(3) Uani 1 1 d . . . . .
N3 N 0.3018(9) 0.8896(8) 0.4251(8) 0.050(3) Uani 1 1 d . . . . .
N4 N 0.4848(9) 0.5550(9) 0.3678(9) 0.055(3) Uani 1 1 d . . . . .
N5 N 0.5223(9) 0.7241(8) 0.4966(8) 0.050(3) Uani 1 1 d . . . . .
C1 C 0.1498(12) 0.4889(11) 0.0966(10) 0.059(4) Uani 1 1 d . . . . .
H1 H 0.084201 0.515432 0.064547 0.071 Uiso 1 1 calc R U . . .
C1M C 0.605(2) 0.239(2) 0.2572(19) 0.144(9) Uiso 1 1 d . . . . .
H1M1 H 0.651341 0.236274 0.322843 0.216 Uiso 1 1 calc R U . . .
H1M2 H 0.624472 0.183443 0.199700 0.216 Uiso 1 1 calc R U . . .
H1M3 H 0.522834 0.229165 0.256936 0.216 Uiso 1 1 calc R U . . .
C2 C 0.1727(13) 0.3843(12) 0.0486(11) 0.067(4) Uani 1 1 d . . . . .
H2 H 0.120533 0.339856 -0.010663 0.080 Uiso 1 1 calc R U . . .
C3 C 0.2741(13) 0.3487(12) 0.0910(12) 0.065(4) Uani 1 1 d . . . . .
H3 H 0.294908 0.280762 0.057696 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3445(12) 0.4119(10) 0.1813(11) 0.059(4) Uani 1 1 d . . . . .
H4 H 0.412413 0.387335 0.212052 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3135(11) 0.5141(12) 0.2273(10) 0.056(4) Uani 1 1 d . . . . .
C6 C 0.3855(10) 0.5878(10) 0.3236(10) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.5490(11) 0.6237(10) 0.4548(10) 0.047(3) Uani 1 1 d . . . . .
C8 C 0.4249(11) 0.7525(10) 0.4481(10) 0.048(3) Uani 1 1 d . . . . .
C9 C 0.3908(10) 0.8612(10) 0.4902(9) 0.045(3) Uani 1 1 d . . . . .
C10 C 0.4501(12) 0.9291(10) 0.5834(9) 0.050(3) Uani 1 1 d . . . . .
H10 H 0.513016 0.906332 0.622901 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4188(14) 1.0301(12) 0.6197(11) 0.073(5) Uani 1 1 d . . . . .
H11 H 0.458853 1.077085 0.684268 0.087 Uiso 1 1 calc R U . . .
C12 C 0.3229(13) 1.0628(12) 0.5567(12) 0.068(4) Uani 1 1 d . . . . .
H12 H 0.297967 1.131207 0.579431 0.082 Uiso 1 1 calc R U . . .
C13 C 0.2686(13) 0.9910(11) 0.4619(12) 0.065(4) Uani 1 1 d . . . . .
H13 H 0.206092 1.012091 0.420536 0.078 Uiso 1 1 calc R U . . .
C14 C 0.6621(11) 0.5912(12) 0.5061(11) 0.057(4) Uani 1 1 d . . . . .
N6 N 0.6923(11) 0.4944(11) 0.4546(11) 0.081(4) Uani 1 1 d . . . . .
C16 C 0.7926(18) 0.4643(15) 0.5010(15) 0.108(7) Uani 1 1 d . . . . .
H16 H 0.816402 0.397908 0.467097 0.129 Uiso 1 1 calc R U . . .
C17 C 0.8638(17) 0.5260(17) 0.5971(16) 0.096(6) Uani 1 1 d . . . . .
H17 H 0.933373 0.502567 0.626310 0.115 Uiso 1 1 calc R U . . .
C18 C 0.8257(16) 0.6233(17) 0.6462(15) 0.095(6) Uani 1 1 d . . . . .
H18 H 0.869150 0.667020 0.710907 0.114 Uiso 1 1 calc R U . . .
C19 C 0.7236(12) 0.6556(13) 0.5996(11) 0.068(4) Uani 1 1 d . . . . .
H19 H 0.697223 0.721227 0.632239 0.082 Uiso 1 1 calc R U . . .
C20 C -0.1609(14) 0.9195(16) 0.1928(16) 0.102(7) Uani 1 1 d . . . . .
C21 C -0.0292(14) 0.9127(14) 0.2110(12) 0.068(4) Uani 1 1 d . . . . .
C22 C 0.0371(14) 0.9727(13) 0.1719(13) 0.074(5) Uani 1 1 d . . . . .
H22 H -0.001997 1.015507 0.135323 0.089 Uiso 1 1 calc R U . . .
C23 C 0.1565(16) 0.9733(13) 0.1834(12) 0.072(4) Uani 1 1 d . . . . .
C24 C 0.2235(19) 1.0411(16) 0.1422(15) 0.086(5) Uani 1 1 d . . . . .
C25 C 0.0159(18) 0.8094(15) 0.5475(14) 0.082(5) Uani 1 1 d . . . . .
C26 C 0.0198(13) 0.7456(11) 0.4304(11) 0.057(4) Uani 1 1 d . . . . .
C27 C -0.0823(14) 0.6892(12) 0.3647(13) 0.069(4) Uani 1 1 d . . . . .
H27 H -0.150713 0.689770 0.390682 0.082 Uiso 1 1 calc R U . . .
C28 C -0.0838(13) 0.6316(12) 0.2597(12) 0.061(4) Uani 1 1 d . . . . .
C29 C -0.1982(14) 0.5612(17) 0.1944(15) 0.101(7) Uani 1 1 d . . . . .
C30 C 0.0864(15) 0.7195(17) -0.1003(14) 0.094(6) Uani 1 1 d . . . . .
C31 C 0.1644(14) 0.7138(11) 0.0028(11) 0.058(4) Uani 1 1 d . . . . .
C32 C 0.2876(15) 0.7092(13) 0.0086(11) 0.072(5) Uani 1 1 d . . . . .
H32 H 0.316142 0.697728 -0.052875 0.087 Uiso 1 1 calc R U . . .
C33 C 0.3660(11) 0.7212(11) 0.1022(12) 0.058(4) Uani 1 1 d . . . . .
C34 C 0.4864(18) 0.710(3) 0.0911(16) 0.116(9) 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'
Sm Sm -0.1638 3.4418 '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 Sm1 O2 71.1(4) . . ?
O1 Sm1 O3 70.0(3) . . ?
O1 Sm1 O5 81.0(3) . . ?
O1 Sm1 O6 138.7(3) . . ?
O1 Sm1 N1 136.5(3) . . ?
O1 Sm1 N2 148.4(4) . . ?
O1 Sm1 N3 94.2(3) . . ?
O2 Sm1 O3 134.2(3) . . ?
O2 Sm1 N1 135.6(4) . . ?
O2 Sm1 N2 115.1(4) . . ?
O2 Sm1 N3 69.2(3) . . ?
O3 Sm1 N1 68.5(3) . . ?
O3 Sm1 N2 110.7(3) . . ?
O3 Sm1 N3 136.4(3) . . ?
O4 Sm1 O1 77.1(3) . . ?
O4 Sm1 O2 122.4(3) . . ?
O4 Sm1 O3 70.1(3) . . ?
O4 Sm1 O5 144.8(3) . . ?
O4 Sm1 O6 137.8(3) . . ?
O4 Sm1 N1 100.2(4) . . ?
O4 Sm1 N2 73.9(3) . . ?
O4 Sm1 N3 66.8(3) . . ?
O5 Sm1 O2 74.3(3) . . ?
O5 Sm1 O3 76.7(3) . . ?
O5 Sm1 O6 75.0(3) . . ?
O5 Sm1 N1 77.5(3) . . ?
O5 Sm1 N2 130.5(3) . . ?
O5 Sm1 N3 142.6(3) . . ?
O6 Sm1 O2 70.4(4) . . ?
O6 Sm1 O3 133.2(3) . . ?
O6 Sm1 N1 69.6(3) . . ?
O6 Sm1 N2 65.0(3) . . ?
O6 Sm1 N3 85.6(3) . . ?
N2 Sm1 N1 62.3(3) . . ?
N2 Sm1 N3 62.9(3) . . ?
N3 Sm1 N1 125.2(3) . . ?
C21 O1 Sm1 136.7(10) . . ?
C23 O2 Sm1 129.7(10) . . ?
C28 O3 Sm1 134.9(9) . . ?
C26 O4 Sm1 130.3(9) . . ?
C31 O5 Sm1 134.6(9) . . ?
C33 O6 Sm1 131.3(9) . . ?
C1M O1M H1M 109.2 . . ?
C1 N1 Sm1 121.2(8) . . ?
C1 N1 C5 116.5(11) . . ?
C5 N1 Sm1 121.7(8) . . ?
C6 N2 Sm1 121.0(8) . . ?
C6 N2 C8 115.2(10) . . ?
C8 N2 Sm1 121.0(8) . . ?
C9 N3 Sm1 122.2(8) . . ?
C9 N3 C13 116.2(11) . . ?
C13 N3 Sm1 120.7(9) . . ?
C7 N4 C6 117.0(11) . . ?
C8 N5 C7 116.6(11) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(12) . . ?
C2 C1 H1 118.1 . . ?
O1M C1M H1M1 110.8 . . ?
O1M C1M H1M2 110.6 . . ?
O1M C1M H1M3 110.4 . . ?
H1M1 C1M H1M2 108.4 . . ?
H1M1 C1M H1M3 108.3 . . ?
H1M2 C1M H1M3 108.4 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.9(13) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(14) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(13) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.9(12) . . ?
N1 C5 C6 115.0(12) . . ?
C4 C5 C6 122.2(12) . . ?
N2 C6 N4 123.4(11) . . ?
N2 C6 C5 118.4(11) . . ?
N4 C6 C5 118.2(11) . . ?
N4 C7 N5 123.5(11) . . ?
N4 C7 C14 119.0(11) . . ?
N5 C7 C14 117.4(11) . . ?
N2 C8 C9 117.0(10) . . ?
N5 C8 N2 123.7(12) . . ?
N5 C8 C9 119.1(11) . . ?
N3 C9 C8 114.8(10) . . ?
C10 C9 N3 123.6(12) . . ?
C10 C9 C8 121.5(11) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(12) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.3(13) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.3(14) . . ?
C13 C12 H12 120.9 . . ?
N3 C13 H13 118.4 . . ?
C12 C13 N3 123.1(14) . . ?
C12 C13 H13 118.4 . . ?
N6 C14 C7 115.4(12) . . ?
N6 C14 C19 124.4(12) . . ?
C19 C14 C7 120.2(13) . . ?
C16 N6 C14 115.6(14) . . ?
N6 C16 H16 117.8 . . ?
N6 C16 C17 124.4(17) . . ?
C17 C16 H16 117.8 . . ?
C16 C17 H17 121.7 . . ?
C18 C17 C16 116.6(16) . . ?
C18 C17 H17 121.7 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(17) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 119.2(16) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
O1 C21 C20 118.8(16) . . ?
O1 C21 C22 122.4(14) . . ?
C22 C21 C20 118.8(16) . . ?
C21 C22 H22 117.9 . . ?
C23 C22 C21 124.2(15) . . ?
C23 C22 H22 117.9 . . ?
O2 C23 C22 127.0(15) . . ?
O2 C23 C24 111.0(16) . . ?
C22 C23 C24 121.9(16) . . ?
F1 C24 F2 103.6(19) . . ?
F1 C24 F3 105(2) . . ?
F1 C24 C23 117.3(18) . . ?
F2 C24 C23 114.6(19) . . ?
F3 C24 F2 101.6(18) . . ?
F3 C24 C23 113.4(16) . . ?
F4 C25 C26 109.0(15) . . ?
F5 C25 F4 107.3(19) . . ?
F5 C25 F6 108.9(16) . . ?
F5 C25 C26 113.7(15) . . ?
F6 C25 F4 103.1(16) . . ?
F6 C25 C26 114.0(16) . . ?
O4 C26 C25 112.3(13) . . ?
O4 C26 C27 129.5(14) . . ?
C27 C26 C25 118.2(15) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(15) . . ?
C28 C27 H27 119.7 . . ?
O3 C28 C27 123.7(14) . . ?
O3 C28 C29 119.0(14) . . ?
C27 C28 C29 117.3(15) . . ?
O5 C31 C30 117.1(14) . . ?
O5 C31 C32 124.6(13) . . ?
C32 C31 C30 118.3(14) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.2(14) . . ?
C33 C32 H32 118.9 . . ?
O6 C33 C32 131.0(13) . . ?
O6 C33 C34 115.1(14) . . ?
C32 C33 C34 113.8(15) . . ?
F7 C34 F8 99(2) . . ?
F7 C34 F9 109(3) . . ?
F7 C34 C33 122(2) . . ?
F8 C34 F9 94(2) . . ?
F8 C34 C33 115(3) . . ?
F9 C34 C33 114.0(19) . . ?
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
Sm1 O1 2.299(9) . ?
Sm1 O2 2.392(10) . ?
Sm1 O3 2.425(10) . ?
Sm1 O4 2.294(10) . ?
Sm1 O5 2.325(9) . ?
Sm1 O6 2.343(9) . ?
Sm1 N1 2.583(10) . ?
Sm1 N2 2.558(10) . ?
Sm1 N3 2.567(10) . ?
F1 C24 1.26(2) . ?
F2 C24 1.33(2) . ?
F3 C24 1.29(2) . ?
F4 C25 1.35(2) . ?
F5 C25 1.25(2) . ?
F6 C25 1.324(19) . ?
F7 C34 1.23(2) . ?
F8 C34 1.27(3) . ?
F9 C34 1.29(2) . ?
O1 C21 1.251(18) . ?
O2 C23 1.293(18) . ?
O3 C28 1.223(16) . ?
O4 C26 1.257(16) . ?
O5 C31 1.260(16) . ?
O6 C33 1.236(16) . ?
O1M H1M 0.8200 . ?
O1M C1M 1.39(3) . ?
N1 C1 1.327(15) . ?
N1 C5 1.347(16) . ?
N2 C6 1.335(15) . ?
N2 C8 1.362(16) . ?
N3 C9 1.361(15) . ?
N3 C13 1.365(17) . ?
N4 C6 1.335(15) . ?
N4 C7 1.322(16) . ?
N5 C7 1.338(16) . ?
N5 C8 1.315(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(19) . ?
C1M H1M1 0.9705 . ?
C1M H1M2 0.9702 . ?
C1M H1M3 0.9700 . ?
C2 H2 0.9300 . ?
C2 C3 1.36(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.350(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(19) . ?
C5 C6 1.456(17) . ?
C7 C14 1.496(17) . ?
C8 C9 1.462(18) . ?
C9 C10 1.349(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.353(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.42(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(19) . ?
C13 H13 0.9300 . ?
C14 N6 1.343(18) . ?
C14 C19 1.344(19) . ?
N6 C16 1.339(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.40(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.38(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.37(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.51(2) . ?
C21 C22 1.38(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.36(2) . ?
C23 C24 1.47(2) . ?
C25 C26 1.57(2) . ?
C26 C27 1.38(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.39(2) . ?
C28 C29 1.55(2) . ?
C30 C31 1.54(2) . ?
C31 C32 1.42(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.37(2) . ?
C33 C34 1.44(2) . ?
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
Sm1 O1 C21 C20 150.6(12) . . . . ?
Sm1 O1 C21 C22 -27(2) . . . . ?
Sm1 O2 C23 C22 16(2) . . . . ?
Sm1 O2 C23 C24 -159.8(11) . . . . ?
Sm1 O3 C28 C27 -14(2) . . . . ?
Sm1 O3 C28 C29 164.4(12) . . . . ?
Sm1 O4 C26 C25 -148.1(11) . . . . ?
Sm1 O4 C26 C27 34(2) . . . . ?
Sm1 O5 C31 C30 -161.6(11) . . . . ?
Sm1 O5 C31 C32 17(2) . . . . ?
Sm1 O6 C33 C32 2(3) . . . . ?
Sm1 O6 C33 C34 -176.1(17) . . . . ?
Sm1 N1 C1 C2 174.1(12) . . . . ?
Sm1 N1 C5 C4 -171.3(11) . . . . ?
Sm1 N1 C5 C6 7.5(16) . . . . ?
Sm1 N2 C6 N4 169.3(10) . . . . ?
Sm1 N2 C6 C5 -12.2(17) . . . . ?
Sm1 N2 C8 N5 -170.9(10) . . . . ?
Sm1 N2 C8 C9 14.1(16) . . . . ?
Sm1 N3 C9 C8 11.5(15) . . . . ?
Sm1 N3 C9 C10 -173.2(10) . . . . ?
Sm1 N3 C13 C12 171.5(11) . . . . ?
F4 C25 C26 O4 56(2) . . . . ?
F4 C25 C26 C27 -125.1(18) . . . . ?
F5 C25 C26 O4 -63(2) . . . . ?
F5 C25 C26 C27 115.2(19) . . . . ?
F6 C25 C26 O4 170.9(14) . . . . ?
F6 C25 C26 C27 -11(2) . . . . ?
O1 C21 C22 C23 -2(3) . . . . ?
O2 C23 C24 F1 65(3) . . . . ?
O2 C23 C24 F2 -173.0(17) . . . . ?
O2 C23 C24 F3 -57(2) . . . . ?
O4 C26 C27 C28 -2(2) . . . . ?
O5 C31 C32 C33 -9(2) . . . . ?
O6 C33 C34 F7 145(3) . . . . ?
O6 C33 C34 F8 -96(3) . . . . ?
O6 C33 C34 F9 11(4) . . . . ?
N1 C1 C2 C3 -5(2) . . . . ?
N1 C5 C6 N2 3.1(19) . . . . ?
N1 C5 C6 N4 -178.4(13) . . . . ?
N2 C8 C9 N3 -16.4(18) . . . . ?
N2 C8 C9 C10 168.2(13) . . . . ?
N3 C9 C10 C11 3(2) . . . . ?
N4 C7 C14 N6 4(2) . . . . ?
N4 C7 C14 C19 -174.0(14) . . . . ?
N5 C7 C14 N6 -172.4(13) . . . . ?
N5 C7 C14 C19 10(2) . . . . ?
N5 C8 C9 N3 168.5(12) . . . . ?
N5 C8 C9 C10 -7(2) . . . . ?
C1 N1 C5 C4 0(2) . . . . ?
C1 N1 C5 C6 178.7(13) . . . . ?
C1 C2 C3 C4 5(2) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 N1 0(2) . . . . ?
C3 C4 C5 C6 -178.9(13) . . . . ?
C4 C5 C6 N2 -178.2(14) . . . . ?
C4 C5 C6 N4 0(2) . . . . ?
C5 N1 C1 C2 3(2) . . . . ?
C6 N2 C8 N5 -10(2) . . . . ?
C6 N2 C8 C9 175.5(12) . . . . ?
C6 N4 C7 N5 -3(2) . . . . ?
C6 N4 C7 C14 -179.0(12) . . . . ?
C7 N4 C6 N2 -2(2) . . . . ?
C7 N4 C6 C5 179.6(12) . . . . ?
C7 N5 C8 N2 5(2) . . . . ?
C7 N5 C8 C9 179.8(12) . . . . ?
C7 C14 N6 C16 -179.1(15) . . . . ?
C7 C14 C19 C18 178.7(15) . . . . ?
C8 N2 C6 N4 8(2) . . . . ?
C8 N2 C6 C5 -173.6(12) . . . . ?
C8 N5 C7 N4 2(2) . . . . ?
C8 N5 C7 C14 177.5(12) . . . . ?
C8 C9 C10 C11 178.5(14) . . . . ?
C9 N3 C13 C12 2(2) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C11 C12 C13 N3 0(2) . . . . ?
C13 N3 C9 C8 -179.5(12) . . . . ?
C13 N3 C9 C10 -4(2) . . . . ?
C14 N6 C16 C17 1(3) . . . . ?
N6 C14 C19 C18 1(3) . . . . ?
N6 C16 C17 C18 1(3) . . . . ?
C16 C17 C18 C19 -1(3) . . . . ?
C17 C18 C19 C14 0(3) . . . . ?
C19 C14 N6 C16 -2(3) . . . . ?
C20 C21 C22 C23 179.9(17) . . . . ?
C21 C22 C23 O2 6(3) . . . . ?
C21 C22 C23 C24 -178.4(16) . . . . ?
C22 C23 C24 F1 -111(3) . . . . ?
C22 C23 C24 F2 10(3) . . . . ?
C22 C23 C24 F3 127(2) . . . . ?
C25 C26 C27 C28 179.7(14) . . . . ?
C26 C27 C28 O3 -8(2) . . . . ?
C26 C27 C28 C29 173.9(15) . . . . ?
C30 C31 C32 C33 169.4(16) . . . . ?
C31 C32 C33 O6 0(3) . . . . ?
C31 C32 C33 C34 178(2) . . . . ?
C32 C33 C34 F7 -33(4) . . . . ?
C32 C33 C34 F8 86(3) . . . . ?
C32 C33 C34 F9 -168(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.44976
2 0.55024
