# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_q
_database_code_depnum_ccdc_archive 'CCDC 2501735'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-05-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 Ge O'
_chemical_formula_sum            'C26 H22 Ge O'
_chemical_formula_weight         423.02
_chemical_melting_point          ?
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'
Ge Ge 0.1547 1.8001 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   14.3155(4)
_cell_length_b                   9.8397(3)
_cell_length_c                   14.9196(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.4210(10)
_cell_angle_gamma                90
_cell_volume                     2059.96(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.4891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0880 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.7550.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22325
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Photon III detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.9
_diffrn_source_power             0.045
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5228
_reflns_number_total             6278
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+0.7219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C16(H16), C22(H22), C10(H10), C26(H26), C23(H23), C5(H5),
 C24(H24), C19(H19), C6(H6), C25(H25), C20(H20), C17(H17), C14(H14), C11(H11),
 C18(H18), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ge1 Ge 0.32109(2) 0.45824(2) 0.58748(2) 0.01563(5) Uani 1 1 d . . . . .
O1 O 0.33878(10) 0.04141(15) 0.21869(9) 0.0388(3) Uani 1 1 d . . . . .
C9 C 0.19732(11) 0.39194(15) 0.60413(10) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.43999(11) 0.27808(15) 0.49962(10) 0.0190(3) Uani 1 1 d . . . . .
H2 H 0.488758 0.295980 0.551442 0.023 Uiso 1 1 calc R U . . .
C4 C 0.38645(11) 0.15926(15) 0.35756(10) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.35329(10) 0.34581(15) 0.49015(10) 0.0172(3) Uani 1 1 d . . . . .
C21 C 0.41827(11) 0.43404(14) 0.69754(10) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.45656(11) 0.18468(15) 0.43461(10) 0.0199(3) Uani 1 1 d . . . . .
H3 H 0.515808 0.138181 0.442824 0.024 Uiso 1 1 calc R U . . .
C15 C 0.30911(10) 0.64924(15) 0.55320(11) 0.0186(3) Uani 1 1 d . . . . .
C16 C 0.29827(11) 0.69048(16) 0.46217(11) 0.0232(3) Uani 1 1 d . . . . .
H16 H 0.299973 0.624868 0.415811 0.028 Uiso 1 1 calc R U . . .
C22 C 0.40089(11) 0.35714(15) 0.77146(10) 0.0194(3) Uani 1 1 d . . . . .
H22 H 0.340102 0.316682 0.768512 0.023 Uiso 1 1 calc R U . . .
C10 C 0.18062(12) 0.25297(17) 0.61011(11) 0.0250(3) Uani 1 1 d . . . . .
H10 H 0.231382 0.190730 0.610225 0.030 Uiso 1 1 calc R U . . .
C26 C 0.50843(12) 0.49131(17) 0.70366(11) 0.0236(3) Uani 1 1 d . . . . .
H26 H 0.521517 0.544468 0.654433 0.028 Uiso 1 1 calc R U . . .
C23 C 0.47159(12) 0.33927(16) 0.84917(11) 0.0235(3) Uani 1 1 d . . . . .
H23 H 0.458623 0.287948 0.899243 0.028 Uiso 1 1 calc R U . . .
C5 C 0.30112(11) 0.23145(16) 0.34494(10) 0.0208(3) Uani 1 1 d . . . . .
H5 H 0.254265 0.218273 0.290903 0.025 Uiso 1 1 calc R U . . .
C24 C 0.56049(12) 0.39597(17) 0.85361(11) 0.0263(3) Uani 1 1 d . . . . .
H24 H 0.608827 0.383190 0.906579 0.032 Uiso 1 1 calc R U . . .
C19 C 0.29062(13) 0.88409(17) 0.59594(12) 0.0275(3) Uani 1 1 d . . . . .
H19 H 0.287007 0.949906 0.641715 0.033 Uiso 1 1 calc R U . . .
C6 C 0.28432(11) 0.32230(16) 0.41080(10) 0.0206(3) Uani 1 1 d . . . . .
H6 H 0.225264 0.369366 0.402143 0.025 Uiso 1 1 calc R U . . .
C25 C 0.57939(12) 0.47164(18) 0.78082(12) 0.0285(4) Uani 1 1 d . . . . .
H25 H 0.640810 0.510008 0.783697 0.034 Uiso 1 1 calc R U . . .
C7 C 0.39755(12) 0.05177(16) 0.28916(11) 0.0242(3) Uani 1 1 d . . . . .
C20 C 0.30576(12) 0.74773(16) 0.61974(11) 0.0232(3) Uani 1 1 d . . . . .
H20 H 0.313913 0.721522 0.682091 0.028 Uiso 1 1 calc R U . . .
C17 C 0.28497(12) 0.82733(18) 0.43886(12) 0.0286(4) Uani 1 1 d . . . . .
H17 H 0.278707 0.854629 0.376883 0.034 Uiso 1 1 calc R U . . .
C14 C 0.12120(13) 0.47977(17) 0.60355(14) 0.0305(4) Uani 1 1 d . . . . .
H14 H 0.130622 0.574998 0.599710 0.037 Uiso 1 1 calc R U . . .
C11 C 0.09099(14) 0.20398(18) 0.61589(12) 0.0315(4) Uani 1 1 d . . . . .
H11 H 0.081165 0.108948 0.620411 0.038 Uiso 1 1 calc R U . . .
C18 C 0.28086(13) 0.92343(17) 0.50552(13) 0.0291(4) Uani 1 1 d . . . . .
H18 H 0.271331 1.016474 0.489262 0.035 Uiso 1 1 calc R U . . .
C12 C 0.01643(13) 0.2924(2) 0.61512(12) 0.0331(4) Uani 1 1 d . . . . .
H12 H -0.044830 0.258761 0.619092 0.040 Uiso 1 1 calc R U . . .
C13 C 0.03124(14) 0.4301(2) 0.60853(15) 0.0373(4) Uani 1 1 d . . . . .
H13 H -0.020191 0.491467 0.607380 0.045 Uiso 1 1 calc R U . . .
C8 C 0.48008(17) -0.0430(2) 0.30964(14) 0.0417(5) Uani 1 1 d . . . . .
H8A H 0.469709 -0.119166 0.266475 0.063 Uiso 1 1 calc R U . . .
H8B H 0.486445 -0.077604 0.372156 0.063 Uiso 1 1 calc R U . . .
H8C H 0.538422 0.005329 0.303774 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ge1 C9 1.9496(15) . ?
Ge1 C1 1.9520(14) . ?
Ge1 C21 1.9451(15) . ?
Ge1 C15 1.9464(15) . ?
O1 C7 1.214(2) . ?
C9 C10 1.394(2) . ?
C9 C14 1.389(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.391(2) . ?
C2 C3 1.390(2) . ?
C4 C3 1.391(2) . ?
C4 C5 1.393(2) . ?
C4 C7 1.500(2) . ?
C1 C6 1.402(2) . ?
C21 C22 1.400(2) . ?
C21 C26 1.395(2) . ?
C3 H3 0.9500 . ?
C15 C16 1.396(2) . ?
C15 C20 1.395(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(2) . ?
C19 C18 1.384(2) . ?
C6 H6 0.9500 . ?
C25 H25 0.9500 . ?
C7 C8 1.489(3) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.393(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(3) . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C13 H13 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
C9 Ge1 C1 105.05(6) . . ?
C21 Ge1 C9 111.57(6) . . ?
C21 Ge1 C1 108.90(6) . . ?
C21 Ge1 C15 110.55(6) . . ?
C15 Ge1 C9 108.75(6) . . ?
C15 Ge1 C1 111.92(6) . . ?
C10 C9 Ge1 120.53(12) . . ?
C14 C9 Ge1 121.50(12) . . ?
C14 C9 C10 117.80(15) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C3 C2 C1 121.19(14) . . ?
C3 C4 C5 119.33(14) . . ?
C3 C4 C7 122.20(14) . . ?
C5 C4 C7 118.41(14) . . ?
C2 C1 Ge1 122.23(11) . . ?
C2 C1 C6 118.14(13) . . ?
C6 C1 Ge1 119.40(11) . . ?
C22 C21 Ge1 121.48(11) . . ?
C26 C21 Ge1 120.25(11) . . ?
C26 C21 C22 118.26(14) . . ?
C2 C3 C4 120.04(14) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C16 C15 Ge1 121.55(12) . . ?
C20 C15 Ge1 119.83(11) . . ?
C20 C15 C16 118.52(14) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.44(16) . . ?
C17 C16 H16 119.8 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.76(14) . . ?
C23 C22 H22 119.6 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.09(16) . . ?
C11 C10 H10 119.5 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.87(15) . . ?
C25 C26 H26 119.6 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.08(15) . . ?
C24 C23 H23 120.0 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.28(14) . . ?
C6 C5 H5 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.05(15) . . ?
C25 C24 H24 120.0 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.88(16) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.89(14) . . ?
C5 C6 H6 119.6 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 119.97(16) . . ?
C24 C25 H25 120.0 . . ?
O1 C7 C4 119.99(15) . . ?
O1 C7 C8 120.73(15) . . ?
C8 C7 C4 119.27(14) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.86(15) . . ?
C19 C20 H20 119.6 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.30(16) . . ?
C18 C17 H17 119.8 . . ?
C9 C14 H14 119.6 . . ?
C9 C14 C13 120.89(16) . . ?
C13 C14 H14 119.6 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.33(16) . . ?
C12 C11 H11 119.8 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.98(15) . . ?
C17 C18 H18 120.0 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.49(17) . . ?
C13 C12 H12 120.3 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.40(17) . . ?
C12 C13 H13 119.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
Ge1 C9 C10 C11 -175.70(13) . . . . ?
Ge1 C9 C14 C13 175.07(15) . . . . ?
Ge1 C1 C6 C5 -172.90(12) . . . . ?
Ge1 C21 C22 C23 179.11(11) . . . . ?
Ge1 C21 C26 C25 -178.16(13) . . . . ?
Ge1 C15 C16 C17 176.72(12) . . . . ?
Ge1 C15 C20 C19 -175.54(13) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C9 C14 C13 C12 0.7(3) . . . . ?
C2 C1 C6 C5 1.7(2) . . . . ?
C4 C5 C6 C1 1.5(2) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C21 C22 C23 C24 -0.9(2) . . . . ?
C21 C26 C25 C24 -1.0(3) . . . . ?
C3 C2 C1 Ge1 171.41(11) . . . . ?
C3 C2 C1 C6 -3.0(2) . . . . ?
C3 C4 C5 C6 -3.4(2) . . . . ?
C3 C4 C7 O1 -173.12(16) . . . . ?
C3 C4 C7 C8 8.0(2) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C15 C20 C19 0.9(2) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C22 C21 C26 C25 0.5(2) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C10 C9 C14 C13 -0.2(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C26 C21 C22 C23 0.5(2) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C5 C4 C3 C2 2.1(2) . . . . ?
C5 C4 C7 O1 9.7(2) . . . . ?
C5 C4 C7 C8 -169.13(17) . . . . ?
C7 C4 C3 C2 -175.06(14) . . . . ?
C7 C4 C5 C6 173.86(14) . . . . ?
C20 C15 C16 C17 0.4(2) . . . . ?
C20 C19 C18 C17 0.8(3) . . . . ?
C14 C9 C10 C11 -0.4(2) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C18 C19 C20 C15 -1.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2501736'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-05-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 O Si'
_chemical_formula_sum            'C26 H22 O Si'
_chemical_formula_weight         378.52
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   14.2169(4)
_cell_length_b                   9.7795(3)
_cell_length_c                   14.9346(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.6530(10)
_cell_angle_gamma                90
_cell_volume                     2033.62(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4112
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0871 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.9151.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18225
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III Detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.9
_diffrn_source_power             0.045
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3584
_reflns_number_total             4911
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.019
_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)+(0.0328P)²+1.0374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C22(H22), C5(H5), C26(H26), C6(H6), C25(H25), C3(H3),
 C16(H16), C14(H14), C24(H24), C23(H23), C13(H13), C20(H20), C12(H12), C11(H11),
  C18(H18), C17(H17), C19(H19)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si1 Si 0.32043(3) 0.54349(5) 0.58704(3) 0.01487(12) Uani 1 1 d . . . . .
O1 O 0.33688(10) 0.95603(16) 0.22015(10) 0.0367(4) Uani 1 1 d . . . . .
C9 C 0.30949(12) 0.35865(17) 0.55355(12) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.43952(12) 0.71985(17) 0.50198(11) 0.0173(4) Uani 1 1 d . . . . .
H2 H 0.489030 0.701742 0.553628 0.021 Uiso 1 1 calc R U . . .
C1 C 0.35167(12) 0.65187(17) 0.49326(11) 0.0160(3) Uani 1 1 d . . . . .
C10 C 0.29854(12) 0.31578(19) 0.46269(12) 0.0206(4) Uani 1 1 d . . . . .
H10 H 0.301069 0.381329 0.416293 0.025 Uiso 1 1 calc R U . . .
C4 C 0.38531(13) 0.83870(17) 0.35962(11) 0.0177(4) Uani 1 1 d . . . . .
C22 C 0.50538(13) 0.50679(18) 0.70053(12) 0.0212(4) Uani 1 1 d . . . . .
H22 H 0.517999 0.452578 0.651498 0.025 Uiso 1 1 calc R U . . .
C5 C 0.29928(13) 0.76658(18) 0.34780(12) 0.0192(4) Uani 1 1 d . . . . .
H5 H 0.251780 0.779562 0.293799 0.023 Uiso 1 1 calc R U . . .
C21 C 0.41453(12) 0.56579(17) 0.69377(11) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.20057(12) 0.60721(18) 0.60303(11) 0.0172(4) Uani 1 1 d . . . . .
C26 C 0.39854(13) 0.64355(17) 0.76773(11) 0.0180(4) Uani 1 1 d . . . . .
H26 H 0.337703 0.685463 0.764769 0.022 Uiso 1 1 calc R U . . .
C6 C 0.28235(12) 0.67623(18) 0.41397(11) 0.0189(4) Uani 1 1 d . . . . .
H6 H 0.222506 0.629794 0.405453 0.023 Uiso 1 1 calc R U . . .
C25 C 0.46999(13) 0.66084(18) 0.84569(12) 0.0216(4) Uani 1 1 d . . . . .
H25 H 0.457378 0.712893 0.895669 0.026 Uiso 1 1 calc R U . . .
C3 C 0.45603(12) 0.81304(17) 0.43703(11) 0.0174(4) Uani 1 1 d . . . . .
H3 H 0.515797 0.859623 0.445295 0.021 Uiso 1 1 calc R U . . .
C16 C 0.18370(13) 0.74773(19) 0.60903(12) 0.0221(4) Uani 1 1 d . . . . .
H16 H 0.234963 0.809949 0.608789 0.027 Uiso 1 1 calc R U . . .
C14 C 0.30531(13) 0.25890(18) 0.61990(13) 0.0211(4) Uani 1 1 d . . . . .
H14 H 0.313550 0.285088 0.682256 0.025 Uiso 1 1 calc R U . . .
C7 C 0.39649(13) 0.94549(19) 0.29075(12) 0.0212(4) Uani 1 1 d . . . . .
C24 C 0.55952(13) 0.60207(19) 0.85031(12) 0.0233(4) Uani 1 1 d . . . . .
H24 H 0.608474 0.614001 0.903337 0.028 Uiso 1 1 calc R U . . .
C23 C 0.57742(13) 0.5259(2) 0.77738(13) 0.0255(4) Uani 1 1 d . . . . .
H23 H 0.639038 0.486611 0.779973 0.031 Uiso 1 1 calc R U . . .
C13 C 0.28931(14) 0.12223(19) 0.59608(13) 0.0246(4) Uani 1 1 d . . . . .
H13 H 0.285068 0.056279 0.641805 0.030 Uiso 1 1 calc R U . . .
C20 C 0.12324(13) 0.52041(19) 0.60308(13) 0.0256(4) Uani 1 1 d . . . . .
H20 H 0.132179 0.424461 0.599377 0.031 Uiso 1 1 calc R U . . .
C12 C 0.27955(13) 0.08211(19) 0.50567(14) 0.0257(4) Uani 1 1 d . . . . .
H12 H 0.269828 -0.011492 0.489404 0.031 Uiso 1 1 calc R U . . .
C11 C 0.28403(13) 0.1790(2) 0.43928(13) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.277138 0.151807 0.377232 0.031 Uiso 1 1 calc R U . . .
C18 C 0.01853(14) 0.7093(2) 0.61451(13) 0.0295(5) Uani 1 1 d . . . . .
H18 H -0.043114 0.743576 0.618138 0.035 Uiso 1 1 calc R U . . .
C17 C 0.09421(14) 0.7984(2) 0.61531(13) 0.0288(5) Uani 1 1 d . . . . .
H17 H 0.084898 0.894089 0.620151 0.035 Uiso 1 1 calc R U . . .
C19 C 0.03294(14) 0.5707(2) 0.60843(14) 0.0318(5) Uani 1 1 d . . . . .
H19 H -0.018894 0.509247 0.607879 0.038 Uiso 1 1 calc R U . . .
C8 C 0.48034(16) 1.0403(2) 0.31088(14) 0.0353(5) Uani 1 1 d . . . . .
H8A H 0.538705 0.991118 0.304549 0.053 Uiso 1 1 calc R U . . .
H8B H 0.487626 1.074934 0.373481 0.053 Uiso 1 1 calc R U . . .
H8C H 0.469761 1.117060 0.267850 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si1 C9 1.8736(17) . ?
Si1 C1 1.8798(17) . ?
Si1 C21 1.8751(17) . ?
Si1 C15 1.8744(18) . ?
O1 C7 1.216(2) . ?
C9 C10 1.399(2) . ?
C9 C14 1.400(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.397(2) . ?
C2 C3 1.385(2) . ?
C1 C6 1.400(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(2) . ?
C4 C5 1.392(2) . ?
C4 C3 1.393(2) . ?
C4 C7 1.497(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.400(2) . ?
C22 C23 1.388(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(2) . ?
C21 C26 1.397(2) . ?
C15 C16 1.401(2) . ?
C15 C20 1.389(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(2) . ?
C6 H6 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.385(3) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(2) . ?
C7 C8 1.492(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.385(3) . ?
C23 H23 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.383(3) . ?
C18 C19 1.376(3) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
C9 Si1 C1 111.37(8) . . ?
C9 Si1 C21 110.22(8) . . ?
C9 Si1 C15 109.03(8) . . ?
C21 Si1 C1 109.42(7) . . ?
C15 Si1 C1 105.38(8) . . ?
C15 Si1 C21 111.34(8) . . ?
C10 C9 Si1 122.36(13) . . ?
C10 C9 C14 117.74(16) . . ?
C14 C9 Si1 119.76(13) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C3 C2 C1 121.49(16) . . ?
C2 C1 Si1 122.68(13) . . ?
C2 C1 C6 117.47(16) . . ?
C6 C1 Si1 119.63(13) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.02(17) . . ?
C11 C10 H10 119.5 . . ?
C5 C4 C3 118.84(16) . . ?
C5 C4 C7 118.62(15) . . ?
C3 C4 C7 122.48(16) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.36(17) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.57(16) . . ?
C6 C5 H5 119.7 . . ?
C22 C21 Si1 120.19(13) . . ?
C26 C21 Si1 122.23(13) . . ?
C26 C21 C22 117.55(16) . . ?
C16 C15 Si1 120.40(13) . . ?
C20 C15 Si1 122.48(14) . . ?
C20 C15 C16 116.98(17) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.30(16) . . ?
C25 C26 H26 119.3 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.27(16) . . ?
C5 C6 H6 119.4 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 119.94(17) . . ?
C24 C25 H25 120.0 . . ?
C2 C3 C4 120.25(16) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.76(18) . . ?
C17 C16 H16 119.1 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.13(17) . . ?
C13 C14 H14 119.4 . . ?
O1 C7 C4 120.18(17) . . ?
O1 C7 C8 120.70(17) . . ?
C8 C7 C4 119.11(15) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.80(16) . . ?
C23 C24 H24 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.03(17) . . ?
C24 C23 H23 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.03(18) . . ?
C12 C13 H13 120.0 . . ?
C15 C20 H20 119.2 . . ?
C15 C20 C19 121.54(18) . . ?
C19 C20 H20 119.2 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.65(17) . . ?
C11 C12 H12 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.41(18) . . ?
C12 C11 H11 119.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.67(19) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.84(19) . . ?
C18 C17 H17 120.1 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.22(19) . . ?
C18 C19 H19 119.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
Si1 C9 C10 C11 -175.54(14) . . . . ?
Si1 C9 C14 C13 174.67(14) . . . . ?
Si1 C1 C6 C5 173.22(13) . . . . ?
Si1 C21 C26 C25 -178.82(13) . . . . ?
Si1 C15 C16 C17 176.04(14) . . . . ?
Si1 C15 C20 C19 -175.28(15) . . . . ?
C9 Si1 C1 C2 -113.42(15) . . . . ?
C9 Si1 C1 C6 72.15(15) . . . . ?
C9 Si1 C21 C22 49.51(16) . . . . ?
C9 Si1 C21 C26 -132.27(14) . . . . ?
C9 Si1 C15 C16 -166.36(14) . . . . ?
C9 Si1 C15 C20 9.06(17) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C9 C14 C13 C12 1.6(3) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
C1 Si1 C9 C10 -17.02(17) . . . . ?
C1 Si1 C9 C14 167.53(13) . . . . ?
C1 Si1 C21 C22 -73.28(15) . . . . ?
C1 Si1 C21 C26 104.94(15) . . . . ?
C1 Si1 C15 C16 -46.71(16) . . . . ?
C1 Si1 C15 C20 128.71(15) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C10 C9 C14 C13 -1.0(3) . . . . ?
C4 C5 C6 C1 -1.7(3) . . . . ?
C22 C21 C26 C25 -0.6(3) . . . . ?
C5 C4 C3 C2 -1.7(3) . . . . ?
C5 C4 C7 O1 -9.5(3) . . . . ?
C5 C4 C7 C8 169.15(18) . . . . ?
C21 Si1 C9 C10 -138.66(14) . . . . ?
C21 Si1 C9 C14 45.89(16) . . . . ?
C21 Si1 C1 C2 8.68(17) . . . . ?
C21 Si1 C1 C6 -165.74(13) . . . . ?
C21 Si1 C15 C16 71.82(16) . . . . ?
C21 Si1 C15 C20 -112.76(15) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C21 C26 C25 C24 1.0(3) . . . . ?
C15 Si1 C9 C10 98.84(15) . . . . ?
C15 Si1 C9 C14 -76.61(15) . . . . ?
C15 Si1 C1 C2 128.49(14) . . . . ?
C15 Si1 C1 C6 -45.93(15) . . . . ?
C15 Si1 C21 C22 170.64(14) . . . . ?
C15 Si1 C21 C26 -11.14(17) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C15 C20 C19 C18 -0.5(3) . . . . ?
C26 C25 C24 C23 -0.2(3) . . . . ?
C25 C24 C23 C22 -1.0(3) . . . . ?
C3 C2 C1 Si1 -171.41(13) . . . . ?
C3 C2 C1 C6 3.1(2) . . . . ?
C3 C4 C5 C6 3.3(3) . . . . ?
C3 C4 C7 O1 173.33(18) . . . . ?
C3 C4 C7 C8 -8.0(3) . . . . ?
C16 C15 C20 C19 0.3(3) . . . . ?
C14 C9 C10 C11 0.0(3) . . . . ?
C14 C13 C12 C11 -1.2(3) . . . . ?
C7 C4 C5 C6 -173.95(16) . . . . ?
C7 C4 C3 C2 175.45(16) . . . . ?
C23 C22 C21 Si1 177.62(14) . . . . ?
C23 C22 C21 C26 -0.7(3) . . . . ?
C13 C12 C11 C10 0.2(3) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C19 C18 C17 C16 0.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eupg
_database_code_depnum_ccdc_archive 'CCDC 2525837'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2026-01-26 deposited with the CCDC.	2026-05-08 downloaded from the CCDC.
;
_audit_creation_date             2026-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Eu F9 N2 O6'
_chemical_formula_sum            'C42 H26 Eu F9 N2 O6'
_chemical_formula_weight         977.61
_chemical_melting_point          ?
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'
Eu Eu -0.1578 3.6682 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6247(4)
_cell_length_b                   36.7515(14)
_cell_length_c                   10.8511(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.9510(10)
_cell_angle_gamma                90
_cell_volume                     3833.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.7346.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32001
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.662
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6566
_reflns_number_total             7538
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.927
_refine_diff_density_min         -2.497
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.254
_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)+(0.0164P)²+25.3981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9885(5)
 0.0115(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N1) = Uanis(N2)
4.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C16(H16), C13(H13), C26(H26), C38(H38), C30(H30),
 C39(H39), C33(H33), C36(H36), C23(H23), C40(H40), C29(H29), C35(H35), C19(H19),
  C17(H17), C3(H3), C27(H27), C18(H18), C28(H28), C10(H10), C6(H6), C9(H9),
 C20(H20), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.45077(3) 0.62154(2) 0.48170(3) 0.01760(9) Uani 1 1 d . . . . .
F7 F 0.0537(4) 0.71285(14) 0.4349(5) 0.0519(13) Uani 1 1 d . . . . .
O4 O 0.5350(4) 0.59216(12) 0.3071(4) 0.0227(10) Uani 1 1 d . . . . .
O6 O 0.5377(4) 0.66985(11) 0.3622(4) 0.0207(9) Uani 1 1 d . . . . .
O1 O 0.2935(4) 0.59553(12) 0.6161(4) 0.0236(10) Uani 1 1 d . . . . .
O3 O 0.2737(4) 0.62225(13) 0.3232(4) 0.0255(10) Uani 1 1 d . . . . .
O5 O 0.3128(4) 0.67499(12) 0.5118(4) 0.0232(10) Uani 1 1 d . . . . .
F2 F 0.1531(5) 0.60103(13) 0.8239(5) 0.0570(14) Uani 1 1 d . . . . .
O2 O 0.5391(5) 0.56490(12) 0.5506(4) 0.0255(10) Uani 1 1 d . . . . .
F5 F 0.1746(5) 0.65139(16) 0.0271(4) 0.0583(15) Uani 1 1 d . . . . .
F9 F 0.1571(5) 0.72664(14) 0.6065(4) 0.0503(13) Uani 1 1 d . . . . .
F3 F 0.2018(6) 0.54681(15) 0.8764(5) 0.0639(16) Uani 1 1 d . . . . .
N2 N 0.7135(5) 0.62874(13) 0.5331(4) 0.0163(7) Uani 1 1 d . U . . .
N1 N 0.5252(5) 0.64946(14) 0.6970(4) 0.0163(7) Uani 1 1 d . U . . .
F8 F 0.1756(5) 0.76115(13) 0.4501(6) 0.0687(18) Uani 1 1 d . . . . .
F4 F 0.0567(5) 0.61409(17) 0.1271(6) 0.082(2) Uani 1 1 d . . . . .
F6 F 0.1001(6) 0.66631(17) 0.1987(5) 0.077(2) Uani 1 1 d . . . . .
F1 F 0.0678(5) 0.55715(18) 0.7184(5) 0.0730(18) Uani 1 1 d . . . . .
C32 C 0.4694(7) 0.67841(19) 0.8855(6) 0.0271(15) Uani 1 1 d . . . . .
H32 H 0.400925 0.686327 0.936647 0.032 Uiso 1 1 calc R U . . .
C42 C 0.6609(6) 0.65510(16) 0.7276(6) 0.0185(13) Uani 1 1 d . . . . .
C14 C 0.5126(6) 0.59543(17) 0.1922(6) 0.0209(13) Uani 1 1 d . . . . .
C31 C 0.4325(7) 0.66094(18) 0.7746(6) 0.0248(14) Uani 1 1 d . . . . .
H31 H 0.338564 0.657151 0.754075 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4997(6) 0.70068(17) 0.3224(5) 0.0186(13) Uani 1 1 d . . . . .
C41 C 0.7636(6) 0.64421(16) 0.6416(6) 0.0188(13) Uani 1 1 d . . . . .
C16 C 0.6316(8) 0.5884(2) -0.0101(6) 0.0331(17) Uani 1 1 d . . . . .
H16 H 0.565758 0.603783 -0.048220 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3936(7) 0.61268(17) 0.1387(6) 0.0246(14) Uani 1 1 d . . . . .
H13 H 0.388333 0.616670 0.053911 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6223(7) 0.57935(17) 0.1139(6) 0.0226(14) Uani 1 1 d . . . . .
C25 C 0.5951(6) 0.72037(17) 0.2429(6) 0.0196(13) Uani 1 1 d . . . . .
C22 C 0.2957(7) 0.70394(18) 0.4504(6) 0.0232(14) Uani 1 1 d . . . . .
C5 C 0.6313(7) 0.51383(18) 0.6556(6) 0.0259(15) Uani 1 1 d . . . . .
C26 C 0.5519(6) 0.74888(17) 0.1652(5) 0.0197(13) Uani 1 1 d . . . . .
H26 H 0.458792 0.755778 0.159866 0.024 Uiso 1 1 calc R U . . .
C38 C 1.0000(7) 0.6399(2) 0.5819(6) 0.0291(16) Uani 1 1 d . . . . .
H38 H 1.094932 0.643637 0.597236 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7362(7) 0.71091(18) 0.2492(6) 0.0227(14) Uani 1 1 d . . . . .
H30 H 0.766931 0.691759 0.299575 0.027 Uiso 1 1 calc R U . . .
C34 C 0.7086(7) 0.67234(18) 0.8391(6) 0.0237(14) Uani 1 1 d . . . . .
C37 C 0.9051(6) 0.65024(18) 0.6697(6) 0.0236(14) Uani 1 1 d . . . . .
C4 C 0.5229(7) 0.54250(18) 0.6376(6) 0.0252(14) Uani 1 1 d . . . . .
C39 C 0.9515(7) 0.6244(2) 0.4738(7) 0.0313(15) Uani 1 1 d . . . . .
H39 H 1.012779 0.617225 0.414952 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6060(8) 0.68382(19) 0.9186(6) 0.0293(16) Uani 1 1 d . . . . .
H33 H 0.631490 0.695017 0.993219 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3054(7) 0.57017(18) 0.6956(6) 0.0251(15) Uani 1 1 d . . . . .
C36 C 0.9480(7) 0.6673(2) 0.7848(7) 0.0323(17) Uani 1 1 d . . . . .
H36 H 1.042151 0.671258 0.803675 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2837(7) 0.62398(18) 0.2076(6) 0.0250(14) Uani 1 1 d . . . . .
C23 C 0.3750(7) 0.71740(18) 0.3573(6) 0.0241(14) Uani 1 1 d . . . . .
H23 H 0.344886 0.738359 0.316026 0.029 Uiso 1 1 calc R U . . .
C40 C 0.8081(7) 0.6195(2) 0.4529(6) 0.0287(15) Uani 1 1 d . . . . .
H40 H 0.776590 0.609219 0.378315 0.034 Uiso 1 1 calc R U . . .
C29 C 0.8299(7) 0.72965(19) 0.1816(6) 0.0279(15) Uani 1 1 d . . . . .
H29 H 0.923666 0.723435 0.187859 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1711(7) 0.7266(2) 0.4846(7) 0.0306(16) Uani 1 1 d . . . . .
C35 C 0.8541(8) 0.6776(2) 0.8657(7) 0.0329(17) Uani 1 1 d . . . . .
H35 H 0.884412 0.688396 0.939906 0.039 Uiso 1 1 calc R U . . .
C1 C 0.1821(8) 0.5686(2) 0.7790(7) 0.0376(18) Uani 1 1 d . . . . .
C19 C 0.8251(8) 0.5415(2) 0.1011(7) 0.0358(18) Uani 1 1 d . . . . .
H19 H 0.889483 0.525556 0.138098 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7380(8) 0.5746(2) -0.0765(7) 0.0389(19) Uani 1 1 d . . . . .
H17 H 0.744188 0.580969 -0.159010 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4083(7) 0.54487(19) 0.7138(6) 0.0298(16) Uani 1 1 d . . . . .
H3 H 0.402793 0.528542 0.778886 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6472(7) 0.76695(18) 0.0959(6) 0.0253(15) Uani 1 1 d . . . . .
H27 H 0.617202 0.785586 0.042945 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8352(8) 0.5514(2) -0.0214(8) 0.0412(19) Uani 1 1 d . . . . .
H18 H 0.907411 0.542476 -0.066376 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7854(7) 0.75760(19) 0.1046(6) 0.0290(16) Uani 1 1 d . . . . .
H28 H 0.848865 0.770100 0.058592 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7185(8) 0.5066(2) 0.5610(7) 0.0353(17) Uani 1 1 d . . . . .
H10 H 0.706565 0.519304 0.486984 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1528(8) 0.6389(2) 0.1389(6) 0.0333(17) Uani 1 1 d . . . . .
C6 C 0.6530(8) 0.4947(2) 0.7664(7) 0.0364(18) Uani 1 1 d . . . . .
H6 H 0.594506 0.498746 0.830560 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8236(9) 0.4808(2) 0.5750(8) 0.045(2) Uani 1 1 d . . . . .
H9 H 0.879853 0.475719 0.509932 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7189(7) 0.55552(19) 0.1680(7) 0.0304(16) Uani 1 1 d . . . . .
H20 H 0.712318 0.548861 0.250152 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7599(9) 0.4700(2) 0.7814(8) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.775498 0.458247 0.856659 0.054 Uiso 1 1 calc R U . . .
C8 C 0.8440(9) 0.4627(2) 0.6856(9) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.914517 0.445458 0.695621 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Eu1 O4 2.360(4) . ?
Eu1 O6 2.376(4) . ?
Eu1 O1 2.357(4) . ?
Eu1 O3 2.358(4) . ?
Eu1 O5 2.403(4) . ?
Eu1 O2 2.356(4) . ?
Eu1 N2 2.575(5) . ?
Eu1 N1 2.618(5) . ?
F7 C21 1.327(8) . ?
O4 C14 1.259(7) . ?
O6 C24 1.260(7) . ?
O1 C2 1.272(8) . ?
O3 C12 1.265(8) . ?
O5 C22 1.262(8) . ?
F2 C1 1.323(9) . ?
O2 C4 1.269(8) . ?
F5 C11 1.323(8) . ?
F9 C21 1.336(8) . ?
F3 C1 1.332(9) . ?
N2 C41 1.372(8) . ?
N2 C40 1.335(8) . ?
N1 C42 1.347(8) . ?
N1 C31 1.327(8) . ?
F8 C21 1.327(8) . ?
F4 C11 1.301(9) . ?
F6 C11 1.314(9) . ?
F1 C1 1.321(9) . ?
C32 H32 0.9300 . ?
C32 C31 1.394(9) . ?
C32 C33 1.359(10) . ?
C42 C41 1.451(8) . ?
C42 C34 1.421(9) . ?
C14 C13 1.409(9) . ?
C14 C15 1.509(9) . ?
C31 H31 0.9300 . ?
C24 C25 1.481(8) . ?
C24 C23 1.418(9) . ?
C41 C37 1.398(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.394(9) . ?
C16 C17 1.379(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.390(9) . ?
C15 C20 1.386(9) . ?
C25 C26 1.395(9) . ?
C25 C30 1.400(9) . ?
C22 C23 1.388(9) . ?
C22 C21 1.521(9) . ?
C5 C4 1.489(9) . ?
C5 C10 1.384(10) . ?
C5 C6 1.398(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(9) . ?
C38 H38 0.9300 . ?
C38 C37 1.406(9) . ?
C38 C39 1.364(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.376(9) . ?
C34 C33 1.409(9) . ?
C34 C35 1.429(10) . ?
C37 C36 1.439(9) . ?
C4 C3 1.415(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.399(9) . ?
C33 H33 0.9300 . ?
C2 C1 1.530(10) . ?
C2 C3 1.365(10) . ?
C36 H36 0.9300 . ?
C36 C35 1.346(10) . ?
C12 C11 1.532(9) . ?
C23 H23 0.9300 . ?
C40 H40 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.378(10) . ?
C35 H35 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.387(11) . ?
C19 C20 1.382(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(11) . ?
C3 H3 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.372(10) . ?
C18 H18 0.9300 . ?
C28 H28 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.391(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(11) . ?
C9 H9 0.9300 . ?
C9 C8 1.378(12) . ?
C20 H20 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.376(12) . ?
C8 H8 0.9300 . ?

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
O4 Eu1 O6 76.04(15) . . ?
O4 Eu1 O5 134.26(15) . . ?
O4 Eu1 N2 81.20(15) . . ?
O4 Eu1 N1 143.73(14) . . ?
O6 Eu1 O5 71.07(14) . . ?
O6 Eu1 N2 70.84(15) . . ?
O6 Eu1 N1 96.09(15) . . ?
O1 Eu1 O4 124.69(15) . . ?
O1 Eu1 O6 153.61(15) . . ?
O1 Eu1 O3 89.60(15) . . ?
O1 Eu1 O5 82.57(15) . . ?
O1 Eu1 N2 124.20(15) . . ?
O1 Eu1 N1 76.21(15) . . ?
O3 Eu1 O4 71.62(15) . . ?
O3 Eu1 O6 81.68(15) . . ?
O3 Eu1 O5 72.92(15) . . ?
O3 Eu1 N2 145.24(15) . . ?
O3 Eu1 N1 143.21(15) . . ?
O5 Eu1 N2 115.46(15) . . ?
O5 Eu1 N1 71.70(15) . . ?
O2 Eu1 O4 73.57(15) . . ?
O2 Eu1 O6 134.58(14) . . ?
O2 Eu1 O1 71.23(15) . . ?
O2 Eu1 O3 118.47(16) . . ?
O2 Eu1 O5 150.74(14) . . ?
O2 Eu1 N2 71.80(15) . . ?
O2 Eu1 N1 89.18(15) . . ?
N2 Eu1 N1 62.98(15) . . ?
C14 O4 Eu1 134.6(4) . . ?
C24 O6 Eu1 139.0(4) . . ?
C2 O1 Eu1 132.8(4) . . ?
C12 O3 Eu1 129.4(4) . . ?
C22 O5 Eu1 132.5(4) . . ?
C4 O2 Eu1 138.9(4) . . ?
C41 N2 Eu1 121.8(4) . . ?
C40 N2 Eu1 121.8(4) . . ?
C40 N2 C41 116.3(5) . . ?
C42 N1 Eu1 119.9(4) . . ?
C31 N1 Eu1 121.9(4) . . ?
C31 N1 C42 118.0(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.7(6) . . ?
N1 C42 C41 118.9(5) . . ?
N1 C42 C34 123.0(6) . . ?
C34 C42 C41 118.0(6) . . ?
O4 C14 C13 123.0(6) . . ?
O4 C14 C15 115.6(5) . . ?
C13 C14 C15 121.4(6) . . ?
N1 C31 C32 123.0(6) . . ?
N1 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
O6 C24 C25 117.5(5) . . ?
O6 C24 C23 122.2(6) . . ?
C23 C24 C25 120.2(6) . . ?
N2 C41 C42 116.4(5) . . ?
N2 C41 C37 123.3(6) . . ?
C37 C41 C42 120.3(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C17 C16 C15 120.2(7) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 C14 122.5(6) . . ?
C12 C13 H13 118.7 . . ?
C16 C15 C14 122.1(6) . . ?
C20 C15 C14 118.9(6) . . ?
C20 C15 C16 119.0(6) . . ?
C26 C25 C24 123.0(6) . . ?
C26 C25 C30 118.3(6) . . ?
C30 C25 C24 118.6(6) . . ?
O5 C22 C23 128.5(6) . . ?
O5 C22 C21 114.5(6) . . ?
C23 C22 C21 116.9(6) . . ?
C10 C5 C4 119.0(6) . . ?
C10 C5 C6 118.2(7) . . ?
C6 C5 C4 122.8(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C39 C38 C37 119.3(6) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.7(6) . . ?
C29 C30 H30 119.7 . . ?
C42 C34 C35 120.2(6) . . ?
C33 C34 C42 116.7(6) . . ?
C33 C34 C35 123.1(6) . . ?
C41 C37 C38 117.9(6) . . ?
C41 C37 C36 119.5(6) . . ?
C38 C37 C36 122.6(6) . . ?
O2 C4 C5 116.4(6) . . ?
O2 C4 C3 121.7(6) . . ?
C3 C4 C5 121.9(6) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.0(6) . . ?
C40 C39 H39 120.5 . . ?
C32 C33 C34 119.6(6) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
O1 C2 C1 112.5(6) . . ?
O1 C2 C3 129.6(6) . . ?
C3 C2 C1 117.9(6) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 C37 121.1(6) . . ?
C35 C36 H36 119.5 . . ?
O3 C12 C13 128.1(6) . . ?
O3 C12 C11 113.5(6) . . ?
C13 C12 C11 118.3(6) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 C24 123.0(6) . . ?
C22 C23 H23 118.5 . . ?
N2 C40 C39 124.2(6) . . ?
N2 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.3(6) . . ?
C28 C29 H29 119.9 . . ?
F7 C21 F9 106.1(6) . . ?
F7 C21 F8 106.8(6) . . ?
F7 C21 C22 111.0(6) . . ?
F9 C21 C22 111.3(6) . . ?
F8 C21 F9 106.5(6) . . ?
F8 C21 C22 114.7(6) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.5 . . ?
F2 C1 F3 105.9(6) . . ?
F2 C1 C2 111.6(6) . . ?
F3 C1 C2 114.1(6) . . ?
F1 C1 F2 106.6(7) . . ?
F1 C1 F3 106.5(7) . . ?
F1 C1 C2 111.7(6) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.7(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
C4 C3 H3 118.7 . . ?
C2 C3 C4 122.6(6) . . ?
C2 C3 H3 118.7 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 H27 119.7 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 H18 120.0 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.9(6) . . ?
C27 C28 H28 120.1 . . ?
C5 C10 H10 119.5 . . ?
C5 C10 C9 121.0(7) . . ?
C9 C10 H10 119.5 . . ?
F5 C11 C12 113.9(6) . . ?
F4 C11 F5 107.4(6) . . ?
F4 C11 F6 107.2(7) . . ?
F4 C11 C12 111.1(6) . . ?
F6 C11 F5 105.7(7) . . ?
F6 C11 C12 111.2(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(8) . . ?
C7 C6 H6 119.6 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.7(8) . . ?
C8 C9 H9 120.2 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.7(7) . . ?
C19 C20 H20 119.6 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(8) . . ?
C8 C7 H7 119.8 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0(8) . . ?
C7 C8 H8 120.0 . . ?

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
Eu1 O4 C14 C13 -19.3(10) . . . . ?
Eu1 O4 C14 C15 161.0(4) . . . . ?
Eu1 O6 C24 C25 -177.1(4) . . . . ?
Eu1 O6 C24 C23 6.8(10) . . . . ?
Eu1 O1 C2 C1 167.9(4) . . . . ?
Eu1 O1 C2 C3 -13.5(11) . . . . ?
Eu1 O3 C12 C13 26.4(10) . . . . ?
Eu1 O3 C12 C11 -156.8(5) . . . . ?
Eu1 O5 C22 C23 -15.0(10) . . . . ?
Eu1 O5 C22 C21 165.0(4) . . . . ?
Eu1 O2 C4 C5 -165.9(4) . . . . ?
Eu1 O2 C4 C3 13.7(10) . . . . ?
Eu1 N2 C41 C42 2.1(7) . . . . ?
Eu1 N2 C41 C37 -176.6(5) . . . . ?
Eu1 N2 C40 C39 177.0(5) . . . . ?
Eu1 N1 C42 C41 -2.3(7) . . . . ?
Eu1 N1 C42 C34 175.7(4) . . . . ?
Eu1 N1 C31 C32 -175.0(5) . . . . ?
O4 C14 C13 C12 -7.2(10) . . . . ?
O4 C14 C15 C16 -163.6(6) . . . . ?
O4 C14 C15 C20 14.8(9) . . . . ?
O6 C24 C25 C26 161.0(6) . . . . ?
O6 C24 C25 C30 -21.4(8) . . . . ?
O6 C24 C23 C22 9.5(10) . . . . ?
O1 C2 C1 F2 -48.9(9) . . . . ?
O1 C2 C1 F3 -168.8(6) . . . . ?
O1 C2 C1 F1 70.3(8) . . . . ?
O1 C2 C3 C4 -2.3(12) . . . . ?
O3 C12 C11 F5 160.1(6) . . . . ?
O3 C12 C11 F4 -78.5(8) . . . . ?
O3 C12 C11 F6 40.9(9) . . . . ?
O5 C22 C23 C24 -4.9(11) . . . . ?
O5 C22 C21 F7 -78.5(7) . . . . ?
O5 C22 C21 F9 39.4(8) . . . . ?
O5 C22 C21 F8 160.3(6) . . . . ?
O2 C4 C3 C2 2.9(11) . . . . ?
N2 C41 C37 C38 0.1(10) . . . . ?
N2 C41 C37 C36 178.8(6) . . . . ?
N1 C42 C41 N2 0.1(8) . . . . ?
N1 C42 C41 C37 178.9(6) . . . . ?
N1 C42 C34 C33 -0.3(9) . . . . ?
N1 C42 C34 C35 -179.7(6) . . . . ?
C42 N1 C31 C32 0.0(9) . . . . ?
C42 C41 C37 C38 -178.6(6) . . . . ?
C42 C41 C37 C36 0.1(9) . . . . ?
C42 C34 C33 C32 -0.7(10) . . . . ?
C42 C34 C35 C36 1.7(11) . . . . ?
C14 C13 C12 O3 2.9(11) . . . . ?
C14 C13 C12 C11 -173.8(6) . . . . ?
C14 C15 C20 C19 -176.9(6) . . . . ?
C31 N1 C42 C41 -177.3(6) . . . . ?
C31 N1 C42 C34 0.6(9) . . . . ?
C31 C32 C33 C34 1.3(10) . . . . ?
C24 C25 C26 C27 178.0(6) . . . . ?
C24 C25 C30 C29 -176.8(6) . . . . ?
C41 N2 C40 C39 0.6(10) . . . . ?
C41 C42 C34 C33 177.7(6) . . . . ?
C41 C42 C34 C35 -1.7(9) . . . . ?
C41 C37 C36 C35 -0.2(11) . . . . ?
C16 C15 C20 C19 1.5(11) . . . . ?
C16 C17 C18 C19 0.8(12) . . . . ?
C13 C14 C15 C16 16.7(10) . . . . ?
C13 C14 C15 C20 -164.9(6) . . . . ?
C13 C12 C11 F5 -22.7(10) . . . . ?
C13 C12 C11 F4 98.7(8) . . . . ?
C13 C12 C11 F6 -142.0(7) . . . . ?
C15 C14 C13 C12 172.4(6) . . . . ?
C15 C16 C17 C18 0.7(12) . . . . ?
C25 C24 C23 C22 -166.5(6) . . . . ?
C25 C26 C27 C28 -1.4(10) . . . . ?
C25 C30 C29 C28 -1.3(10) . . . . ?
C5 C4 C3 C2 -177.6(6) . . . . ?
C5 C10 C9 C8 -1.7(13) . . . . ?
C5 C6 C7 C8 -2.6(12) . . . . ?
C26 C25 C30 C29 0.9(9) . . . . ?
C26 C27 C28 C29 0.9(10) . . . . ?
C38 C37 C36 C35 178.4(7) . . . . ?
C38 C39 C40 N2 -0.8(11) . . . . ?
C30 C25 C26 C27 0.5(9) . . . . ?
C30 C29 C28 C27 0.4(10) . . . . ?
C34 C42 C41 N2 -177.9(5) . . . . ?
C34 C42 C41 C37 0.9(9) . . . . ?
C37 C38 C39 C40 0.6(11) . . . . ?
C37 C36 C35 C34 -0.7(11) . . . . ?
C4 C5 C10 C9 178.3(7) . . . . ?
C4 C5 C6 C7 -176.0(7) . . . . ?
C39 C38 C37 C41 -0.3(10) . . . . ?
C39 C38 C37 C36 -178.9(7) . . . . ?
C33 C32 C31 N1 -0.9(11) . . . . ?
C33 C34 C35 C36 -177.7(7) . . . . ?
C23 C24 C25 C26 -22.8(9) . . . . ?
C23 C24 C25 C30 154.8(6) . . . . ?
C23 C22 C21 F7 101.5(7) . . . . ?
C23 C22 C21 F9 -140.6(6) . . . . ?
C23 C22 C21 F8 -19.7(9) . . . . ?
C40 N2 C41 C42 178.5(6) . . . . ?
C40 N2 C41 C37 -0.3(9) . . . . ?
C21 C22 C23 C24 175.1(6) . . . . ?
C35 C34 C33 C32 178.7(7) . . . . ?
C1 C2 C3 C4 176.3(7) . . . . ?
C17 C16 C15 C14 176.4(7) . . . . ?
C17 C16 C15 C20 -1.9(11) . . . . ?
C3 C2 C1 F2 132.3(7) . . . . ?
C3 C2 C1 F3 12.3(10) . . . . ?
C3 C2 C1 F1 -108.5(8) . . . . ?
C18 C19 C20 C15 0.0(11) . . . . ?
C10 C5 C4 O2 -17.6(9) . . . . ?
C10 C5 C4 C3 162.8(7) . . . . ?
C10 C5 C6 C7 1.3(11) . . . . ?
C10 C9 C8 C7 0.4(13) . . . . ?
C6 C5 C4 O2 159.7(7) . . . . ?
C6 C5 C4 C3 -19.9(10) . . . . ?
C6 C5 C10 C9 0.9(11) . . . . ?
C6 C7 C8 C9 1.7(13) . . . . ?
C20 C19 C18 C17 -1.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9885(5)
2 0.0115(5)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2525119'
loop_
_audit_author_name
_audit_author_address
'Victoria Gontcharenko'
;MSU
Russia
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-05-08 downloaded from the CCDC.
;
_audit_creation_date             2026-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 O Sn'
_chemical_formula_sum            'C26 H22 O Sn'
_chemical_formula_weight         469.12
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.3550(6)
_cell_length_b                   9.8437(8)
_cell_length_c                   17.7058(14)
_cell_angle_alpha                96.598(3)
_cell_angle_beta                 94.397(3)
_cell_angle_gamma                108.481(3)
_cell_volume                     1035.99(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4349
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1583 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.8699.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16574
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.583
_diffrn_reflns_theta_min         2.205
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Photon III detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.9
_diffrn_source_power             0.045
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5650
_reflns_number_total             6324
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.035
_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)+(0.0315P)²+0.1282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C10(H10), C23(H23), C26(H26), C6(H6), C20(H20), C16(H16), C17(H17),
 C2(H2), C24(H24), C3(H3), C14(H14), C11(H11), C25(H25), C5(H5), C19(H19),
 C13(H13), C18(H18), C12(H12)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sn1 Sn 0.65028(3) 0.74279(2) 0.77610(2) 0.01411(6) Uani 1 1 d . . . . .
O1 O 0.1187(4) 0.9137(2) 0.44867(12) 0.0289(5) Uani 1 1 d . . . . .
C21 C 0.7398(4) 0.5523(3) 0.75097(15) 0.0167(5) Uani 1 1 d . . . . .
C15 C 0.9384(4) 0.9338(3) 0.80109(15) 0.0175(5) Uani 1 1 d . . . . .
C1 C 0.4464(4) 0.7622(3) 0.67871(14) 0.0167(5) Uani 1 1 d . . . . .
C9 C 0.4721(4) 0.7236(3) 0.87393(14) 0.0160(5) Uani 1 1 d . . . . .
C22 C 0.8778(4) 0.5137(3) 0.80314(16) 0.0198(5) Uani 1 1 d . . . . .
H22 H 0.930348 0.571899 0.851786 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4251(4) 0.6004(3) 0.90929(15) 0.0191(5) Uani 1 1 d . . . . .
H10 H 0.475806 0.523573 0.890108 0.023 Uiso 1 1 calc R U . . .
C23 C 0.9405(5) 0.3915(3) 0.78548(17) 0.0223(6) Uani 1 1 d . . . . .
H23 H 1.033787 0.366433 0.822083 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6645(4) 0.4640(3) 0.67999(16) 0.0197(5) Uani 1 1 d . . . . .
H26 H 0.567619 0.486941 0.643775 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5132(4) 0.8851(3) 0.64239(15) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.652925 0.957896 0.660015 0.023 Uiso 1 1 calc R U . . .
C20 C 0.9893(5) 1.0166(3) 0.87363(16) 0.0205(5) Uani 1 1 d . . . . .
H20 H 0.891319 0.990283 0.911367 0.025 Uiso 1 1 calc R U . . .
C16 C 1.0818(5) 0.9767(3) 0.74624(16) 0.0217(5) Uani 1 1 d . . . . .
H16 H 1.048744 0.922371 0.696353 0.026 Uiso 1 1 calc R U . . .
C17 C 1.2732(5) 1.0984(3) 0.76354(18) 0.0251(6) Uani 1 1 d . . . . .
H17 H 1.369389 1.126805 0.725532 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2396(4) 0.6559(3) 0.65131(15) 0.0199(5) Uani 1 1 d . . . . .
H2 H 0.190701 0.571435 0.675086 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1735(4) 0.7968(3) 0.55389(15) 0.0187(5) Uani 1 1 d . . . . .
C24 C 0.8664(5) 0.3062(3) 0.71425(18) 0.0248(6) Uani 1 1 d . . . . .
H24 H 0.909649 0.223134 0.701825 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1052(4) 0.6732(3) 0.58952(16) 0.0210(5) Uani 1 1 d . . . . .
H3 H -0.034005 0.600146 0.571502 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3941(5) 0.8346(3) 0.90328(15) 0.0208(5) Uani 1 1 d . . . . .
H14 H 0.421019 0.919155 0.879404 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3056(5) 0.5867(3) 0.97214(16) 0.0223(6) Uani 1 1 d . . . . .
H11 H 0.273841 0.500846 0.995029 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7294(5) 0.3429(3) 0.66162(18) 0.0249(6) Uani 1 1 d . . . . .
H25 H 0.679281 0.285378 0.612718 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3805(5) 0.9030(3) 0.58151(15) 0.0211(5) Uani 1 1 d . . . . .
H5 H 0.429535 0.987812 0.558020 0.025 Uiso 1 1 calc R U . . .
C19 C 1.1813(5) 1.1370(3) 0.89145(18) 0.0247(6) Uani 1 1 d . . . . .
H19 H 1.215163 1.191137 0.941400 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0369(5) 0.8215(3) 0.48810(16) 0.0225(6) Uani 1 1 d . . . . .
C13 C 0.2780(5) 0.8226(3) 0.96674(16) 0.0239(6) Uani 1 1 d . . . . .
H13 H 0.229068 0.899760 0.986639 0.029 Uiso 1 1 calc R U . . .
C18 C 1.3232(5) 1.1781(3) 0.83658(19) 0.0262(6) Uani 1 1 d . . . . .
H18 H 1.454254 1.260549 0.848749 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2329(5) 0.6985(3) 1.00137(16) 0.0234(6) Uani 1 1 d . . . . .
H12 H 0.152913 0.690243 1.044732 0.028 Uiso 1 1 calc R U . . .
C8 C -0.2071(5) 0.7304(4) 0.47163(19) 0.0320(7) Uani 1 1 d . . . . .
H8A H -0.285545 0.750630 0.514863 0.048 Uiso 1 1 calc R U . . .
H8B H -0.220852 0.627647 0.464226 0.048 Uiso 1 1 calc R U . . .
H8C H -0.273111 0.754010 0.425135 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sn1 C21 2.136(3) . ?
Sn1 C15 2.142(3) . ?
Sn1 C1 2.140(3) . ?
Sn1 C9 2.135(3) . ?
O1 C7 1.218(3) . ?
C21 C22 1.390(4) . ?
C21 C26 1.399(4) . ?
C15 C20 1.395(4) . ?
C15 C16 1.392(4) . ?
C1 C6 1.397(4) . ?
C1 C2 1.403(3) . ?
C9 C10 1.388(3) . ?
C9 C14 1.401(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(4) . ?
C4 C3 1.397(4) . ?
C4 C5 1.405(4) . ?
C4 C7 1.487(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.387(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C25 H25 0.9500 . ?
C5 H5 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.383(4) . ?
C7 C8 1.511(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.389(4) . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
C21 Sn1 C15 111.79(10) . . ?
C21 Sn1 C1 108.68(10) . . ?
C1 Sn1 C15 108.66(10) . . ?
C9 Sn1 C21 108.54(10) . . ?
C9 Sn1 C15 108.45(10) . . ?
C9 Sn1 C1 110.74(10) . . ?
C22 C21 Sn1 121.65(19) . . ?
C22 C21 C26 117.9(2) . . ?
C26 C21 Sn1 120.4(2) . . ?
C20 C15 Sn1 120.50(19) . . ?
C16 C15 Sn1 121.1(2) . . ?
C16 C15 C20 118.4(2) . . ?
C6 C1 Sn1 120.27(19) . . ?
C6 C1 C2 118.1(2) . . ?
C2 C1 Sn1 121.54(19) . . ?
C10 C9 Sn1 121.49(19) . . ?
C10 C9 C14 117.9(2) . . ?
C14 C9 Sn1 120.60(18) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 H6 119.3 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 C7 123.0(2) . . ?
C5 C4 C7 118.4(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
O1 C7 C4 121.0(3) . . ?
O1 C7 C8 120.5(3) . . ?
C4 C7 C8 118.5(3) . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
Sn1 C21 C22 C23 -178.2(2) . . . . ?
Sn1 C21 C26 C25 177.2(2) . . . . ?
Sn1 C15 C20 C19 177.1(2) . . . . ?
Sn1 C15 C16 C17 -177.8(2) . . . . ?
Sn1 C1 C6 C5 -177.3(2) . . . . ?
Sn1 C1 C2 C3 177.6(2) . . . . ?
Sn1 C9 C10 C11 -178.8(2) . . . . ?
Sn1 C9 C14 C13 179.9(2) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C21 C26 C25 C24 1.4(4) . . . . ?
C15 C20 C19 C18 1.2(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C1 C6 C5 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C9 C14 C13 C12 -1.4(4) . . . . ?
C22 C21 C26 C25 -1.3(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C10 C9 C14 C13 1.4(4) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C26 C21 C22 C23 0.3(4) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C20 C15 C16 C17 0.8(4) . . . . ?
C20 C19 C18 C17 -0.1(4) . . . . ?
C16 C15 C20 C19 -1.6(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C7 O1 -164.7(3) . . . . ?
C3 C4 C7 C8 15.9(4) . . . . ?
C14 C9 C10 C11 -0.4(4) . . . . ?
C14 C13 C12 C11 0.2(4) . . . . ?
C5 C4 C3 C2 0.2(4) . . . . ?
C5 C4 C7 O1 15.4(4) . . . . ?
C5 C4 C7 C8 -164.0(3) . . . . ?
C7 C4 C3 C2 -179.7(3) . . . . ?
C7 C4 C5 C6 180.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
