# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2528624'
loop_
_audit_author_name
_audit_author_address
'Mikhail Buzoverov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2026-02-04 deposited with the CCDC.	2026-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-07-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H29 N2 O6 Tm'
_chemical_formula_sum            'C27 H29 N2 O6 Tm'
_chemical_formula_weight         646.45
_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'
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'
Tm Tm -0.3139 5.2483 '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                   9.482(3)
_cell_length_b                   21.013(6)
_cell_length_c                   14.641(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.921(18)
_cell_angle_gamma                90
_cell_volume                     2881.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5185
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.476
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_correction_T_min  0.4457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.7925.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light violet'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54804
_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         27.876
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      300(2)
_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                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                5423
_reflns_number_total             6883
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6883
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+3.4507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0641
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C13(H13), C17(H17), C3(H3), C23(H23), C16(H16), C8(H8), C21(H21),
 C20(H20), C24(H24), C18(H18)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Tm1 Tm 0.57803(2) 0.34725(2) 0.34162(2) 0.04241(6) Uani 1 1 d . . . . .
O6 O 0.7402(3) 0.38958(12) 0.45571(18) 0.0546(6) Uani 1 1 d . . . . .
O3 O 0.4434(3) 0.36504(14) 0.20054(19) 0.0658(8) Uani 1 1 d . . . . .
O4 O 0.7313(3) 0.38940(13) 0.24908(19) 0.0637(7) Uani 1 1 d . . . . .
O5 O 0.5201(3) 0.45277(12) 0.34736(19) 0.0597(7) Uani 1 1 d . . . . .
O2 O 0.7512(3) 0.27094(12) 0.34667(19) 0.0583(7) Uani 1 1 d . . . . .
N2 N 0.5532(3) 0.29251(13) 0.49460(19) 0.0456(7) Uani 1 1 d . . . . .
O1 O 0.4627(3) 0.25225(12) 0.30113(19) 0.0630(7) Uani 1 1 d . . . . .
N1 N 0.3343(3) 0.35199(14) 0.38896(19) 0.0450(7) Uani 1 1 d . . . . .
C26 C 0.4212(4) 0.28463(17) 0.5171(2) 0.0464(8) Uani 1 1 d . . . . .
C27 C 0.3046(4) 0.31567(17) 0.4602(2) 0.0460(8) Uani 1 1 d . . . . .
C22 C 0.3961(5) 0.2493(2) 0.5948(3) 0.0673(12) Uani 1 1 d . . . . .
C12 C 0.5810(5) 0.50132(19) 0.3856(3) 0.0593(10) Uani 1 1 d . . . . .
C14 C 0.7703(4) 0.4452(2) 0.4878(3) 0.0581(10) Uani 1 1 d . . . . .
C25 C 0.6619(5) 0.26740(19) 0.5510(3) 0.0618(11) Uani 1 1 d . . . . .
H25 H 0.753497 0.273327 0.537258 0.074 Uiso 1 1 calc R U . . .
C13 C 0.7004(5) 0.4998(2) 0.4524(3) 0.0705(12) Uani 1 1 d . . . . .
H13 H 0.737089 0.538549 0.475597 0.085 Uiso 1 1 calc R U . . .
C19 C 0.1663(4) 0.3087(2) 0.4822(3) 0.0639(11) Uani 1 1 d . . . . .
C17 C 0.0856(5) 0.3771(2) 0.3564(3) 0.0727(14) Uani 1 1 d . . . . .
H17 H 0.012811 0.398789 0.319196 0.087 Uiso 1 1 calc R U . . .
C3 C 0.6339(6) 0.1719(2) 0.3334(4) 0.0832(15) Uani 1 1 d . . . . .
H3 H 0.647725 0.128176 0.338461 0.100 Uiso 1 1 calc R U . . .
C23 C 0.5142(7) 0.2236(2) 0.6510(3) 0.0890(17) Uani 1 1 d . . . . .
H23 H 0.502162 0.200106 0.703057 0.107 Uiso 1 1 calc R U . . .
C16 C 0.2268(4) 0.3823(2) 0.3398(3) 0.0598(10) Uani 1 1 d . . . . .
H16 H 0.245410 0.408423 0.291782 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7517(5) 0.2105(2) 0.3457(3) 0.0697(12) Uani 1 1 d . . . . .
C8 C 0.5784(6) 0.4358(3) 0.1255(4) 0.0979(18) Uani 1 1 d . . . . .
H8 H 0.573875 0.464918 0.077293 0.117 Uiso 1 1 calc R U . . .
C21 C 0.2527(7) 0.2432(3) 0.6134(4) 0.0963(18) Uani 1 1 d . . . . .
H21 H 0.235380 0.219205 0.663839 0.116 Uiso 1 1 calc R U . . .
C20 C 0.1447(6) 0.2710(3) 0.5604(4) 0.0935(17) Uani 1 1 d . . . . .
H20 H 0.052809 0.265976 0.574115 0.112 Uiso 1 1 calc R U . . .
C2 C 0.4935(6) 0.1948(2) 0.3134(3) 0.0712(13) Uani 1 1 d . . . . .
C7 C 0.4539(6) 0.4054(2) 0.1381(3) 0.0786(14) Uani 1 1 d . . . . .
C24 C 0.6462(6) 0.2327(2) 0.6298(3) 0.0809(15) Uani 1 1 d . . . . .
H24 H 0.725716 0.215955 0.667356 0.097 Uiso 1 1 calc R U . . .
C15 C 0.8885(5) 0.4488(2) 0.5691(3) 0.0854(15) Uani 1 1 d . . . . .
H15A H 0.883990 0.412383 0.608090 0.128 Uiso 1 1 calc R U . . .
H15B H 0.877866 0.486890 0.603636 0.128 Uiso 1 1 calc R U . . .
H15C H 0.978956 0.449529 0.547407 0.128 Uiso 1 1 calc R U . . .
C18 C 0.0561(5) 0.3406(2) 0.4263(4) 0.0757(14) Uani 1 1 d . . . . .
H18 H -0.037481 0.336572 0.437349 0.091 Uiso 1 1 calc R U . . .
C6 C 0.3154(7) 0.4209(3) 0.0737(4) 0.126(3) Uani 1 1 d . . . . .
H6A H 0.249268 0.386385 0.074108 0.189 Uiso 1 1 calc R U . . .
H6B H 0.335359 0.427169 0.012008 0.189 Uiso 1 1 calc R U . . .
H6C H 0.274504 0.459079 0.094506 0.189 Uiso 1 1 calc R U . . .
C1 C 0.3680(7) 0.1483(2) 0.3047(5) 0.121(2) Uani 1 1 d . . . . .
H1A H 0.317202 0.153985 0.356000 0.181 Uiso 1 1 calc R U . . .
H1B H 0.403062 0.105451 0.304663 0.181 Uiso 1 1 calc R U . . .
H1C H 0.304812 0.156299 0.248024 0.181 Uiso 1 1 calc R U . . .
C9 C 0.7099(6) 0.4258(3) 0.1800(4) 0.0872(16) Uani 1 1 d . . . . .
C5 C 0.8996(6) 0.1796(3) 0.3596(4) 0.1047(19) Uani 1 1 d . . . . .
H5A H 0.955673 0.197783 0.316938 0.157 Uiso 1 1 calc R U . . .
H5B H 0.889943 0.134621 0.348790 0.157 Uiso 1 1 calc R U . . .
H5C H 0.946076 0.186966 0.421741 0.157 Uiso 1 1 calc R U . . .
C11 C 0.5121(6) 0.5644(2) 0.3559(4) 0.0916(16) Uani 1 1 d . . . . .
H11A H 0.447420 0.558933 0.299116 0.137 Uiso 1 1 calc R U . . .
H11B H 0.584529 0.594640 0.346699 0.137 Uiso 1 1 calc R U . . .
H11C H 0.460523 0.579764 0.402908 0.137 Uiso 1 1 calc R U . . .
C10 C 0.8402(7) 0.4610(4) 0.1564(5) 0.146(3) Uani 1 1 d . U . . .
H10A H 0.886631 0.483134 0.210102 0.218 Uiso 1 1 calc R U . . .
H10B H 0.810739 0.491027 0.107720 0.218 Uiso 1 1 calc R U . . .
H10C H 0.905403 0.430970 0.136383 0.218 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
Tm1 O6 2.269(3) . ?
Tm1 O3 2.284(3) . ?
Tm1 O4 2.311(3) . ?
Tm1 O5 2.289(3) . ?
Tm1 O2 2.288(3) . ?
Tm1 N2 2.561(3) . ?
Tm1 O1 2.309(3) . ?
Tm1 N1 2.515(3) . ?
O6 C14 1.274(4) . ?
O3 C7 1.261(5) . ?
O4 C9 1.260(5) . ?
O5 C12 1.260(5) . ?
O2 C4 1.271(5) . ?
N2 C26 1.353(4) . ?
N2 C25 1.327(4) . ?
O1 C2 1.249(5) . ?
N1 C27 1.357(5) . ?
N1 C16 1.318(4) . ?
C26 C27 1.435(5) . ?
C26 C22 1.409(5) . ?
C27 C19 1.405(5) . ?
C22 C23 1.392(7) . ?
C22 C21 1.433(7) . ?
C12 C13 1.376(6) . ?
C12 C11 1.512(6) . ?
C14 C13 1.385(6) . ?
C14 C15 1.505(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.392(6) . ?
C13 H13 0.9300 . ?
C19 C20 1.433(7) . ?
C19 C18 1.395(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.401(6) . ?
C17 C18 1.343(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(7) . ?
C3 C2 1.402(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.349(7) . ?
C16 H16 0.9300 . ?
C4 C5 1.530(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.380(7) . ?
C8 C9 1.388(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.321(7) . ?
C20 H20 0.9300 . ?
C2 C1 1.530(7) . ?
C7 C6 1.530(7) . ?
C24 H24 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C9 C10 1.525(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
O6 Tm1 O3 145.22(10) . . ?
O6 Tm1 O4 82.26(10) . . ?
O6 Tm1 O5 74.48(9) . . ?
O6 Tm1 O2 81.36(10) . . ?
O6 Tm1 N2 71.10(10) . . ?
O6 Tm1 O1 140.16(10) . . ?
O6 Tm1 N1 109.17(9) . . ?
O3 Tm1 O4 73.81(11) . . ?
O3 Tm1 O5 76.77(10) . . ?
O3 Tm1 O2 116.20(10) . . ?
O3 Tm1 N2 138.59(10) . . ?
O3 Tm1 O1 74.53(10) . . ?
O3 Tm1 N1 80.47(10) . . ?
O4 Tm1 N2 146.74(10) . . ?
O4 Tm1 N1 146.54(10) . . ?
O5 Tm1 O4 80.02(10) . . ?
O5 Tm1 N2 110.35(10) . . ?
O5 Tm1 O1 137.74(10) . . ?
O5 Tm1 N1 73.47(10) . . ?
O2 Tm1 O4 76.95(10) . . ?
O2 Tm1 O5 148.51(10) . . ?
O2 Tm1 N2 79.63(9) . . ?
O2 Tm1 O1 73.23(10) . . ?
O2 Tm1 N1 134.77(10) . . ?
O1 Tm1 O4 119.78(10) . . ?
O1 Tm1 N2 74.46(10) . . ?
O1 Tm1 N1 71.71(10) . . ?
N1 Tm1 N2 64.13(9) . . ?
C14 O6 Tm1 135.9(3) . . ?
C7 O3 Tm1 132.0(3) . . ?
C9 O4 Tm1 131.7(3) . . ?
C12 O5 Tm1 134.8(3) . . ?
C4 O2 Tm1 134.7(3) . . ?
C26 N2 Tm1 118.8(2) . . ?
C25 N2 Tm1 123.7(3) . . ?
C25 N2 C26 117.3(3) . . ?
C2 O1 Tm1 135.1(3) . . ?
C27 N1 Tm1 119.9(2) . . ?
C16 N1 Tm1 122.3(3) . . ?
C16 N1 C27 117.1(3) . . ?
N2 C26 C27 117.5(3) . . ?
N2 C26 C22 122.7(4) . . ?
C22 C26 C27 119.8(4) . . ?
N1 C27 C26 118.0(3) . . ?
N1 C27 C19 123.2(4) . . ?
C19 C27 C26 118.9(4) . . ?
C26 C22 C21 119.0(5) . . ?
C23 C22 C26 117.4(4) . . ?
C23 C22 C21 123.6(5) . . ?
O5 C12 C13 124.5(4) . . ?
O5 C12 C11 115.7(4) . . ?
C13 C12 C11 119.8(4) . . ?
O6 C14 C13 123.7(4) . . ?
O6 C14 C15 115.8(4) . . ?
C13 C14 C15 120.5(4) . . ?
N2 C25 H25 118.2 . . ?
N2 C25 C24 123.5(4) . . ?
C24 C25 H25 118.2 . . ?
C12 C13 C14 125.4(4) . . ?
C12 C13 H13 117.3 . . ?
C14 C13 H13 117.3 . . ?
C27 C19 C20 119.6(4) . . ?
C18 C19 C27 117.2(4) . . ?
C18 C19 C20 123.2(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C16 119.7(4) . . ?
C4 C3 H3 118.2 . . ?
C4 C3 C2 123.6(4) . . ?
C2 C3 H3 118.2 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
N1 C16 C17 123.1(4) . . ?
N1 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
O2 C4 C3 126.1(4) . . ?
O2 C4 C5 115.3(5) . . ?
C3 C4 C5 118.6(4) . . ?
C7 C8 H8 117.8 . . ?
C7 C8 C9 124.3(5) . . ?
C9 C8 H8 117.8 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20 119.3 . . ?
O1 C2 C3 123.7(4) . . ?
O1 C2 C1 116.3(5) . . ?
C3 C2 C1 120.0(4) . . ?
O3 C7 C8 125.0(5) . . ?
O3 C7 C6 115.7(5) . . ?
C8 C7 C6 119.3(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 H24 120.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.7(4) . . ?
C17 C18 H18 120.2 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C9 C8 124.9(5) . . ?
O4 C9 C10 116.2(5) . . ?
C8 C9 C10 119.0(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
Tm1 O6 C14 C13 -1.6(6) . . . . ?
Tm1 O6 C14 C15 178.0(3) . . . . ?
Tm1 O3 C7 C8 23.9(8) . . . . ?
Tm1 O3 C7 C6 -155.4(4) . . . . ?
Tm1 O4 C9 C8 -19.7(9) . . . . ?
Tm1 O4 C9 C10 160.3(4) . . . . ?
Tm1 O5 C12 C13 -12.4(7) . . . . ?
Tm1 O5 C12 C11 169.4(3) . . . . ?
Tm1 O2 C4 C3 5.7(7) . . . . ?
Tm1 O2 C4 C5 -174.6(3) . . . . ?
Tm1 N2 C26 C27 -8.8(4) . . . . ?
Tm1 N2 C26 C22 173.1(3) . . . . ?
Tm1 N2 C25 C24 -173.9(3) . . . . ?
Tm1 O1 C2 C3 -21.6(7) . . . . ?
Tm1 O1 C2 C1 159.0(4) . . . . ?
Tm1 N1 C27 C26 11.4(4) . . . . ?
Tm1 N1 C27 C19 -170.6(3) . . . . ?
Tm1 N1 C16 C17 169.4(3) . . . . ?
O6 C14 C13 C12 7.3(7) . . . . ?
O5 C12 C13 C14 -0.5(8) . . . . ?
N2 C26 C27 N1 -1.5(5) . . . . ?
N2 C26 C27 C19 -179.6(3) . . . . ?
N2 C26 C22 C23 2.0(6) . . . . ?
N2 C26 C22 C21 -179.8(4) . . . . ?
N2 C25 C24 C23 0.0(7) . . . . ?
N1 C27 C19 C20 -178.1(4) . . . . ?
N1 C27 C19 C18 0.8(6) . . . . ?
C26 N2 C25 C24 1.6(6) . . . . ?
C26 C27 C19 C20 -0.1(6) . . . . ?
C26 C27 C19 C18 178.8(4) . . . . ?
C26 C22 C23 C24 -0.4(7) . . . . ?
C26 C22 C21 C20 -1.3(8) . . . . ?
C27 N1 C16 C17 -1.8(6) . . . . ?
C27 C26 C22 C23 -176.0(4) . . . . ?
C27 C26 C22 C21 2.2(6) . . . . ?
C27 C19 C20 C21 1.0(8) . . . . ?
C27 C19 C18 C17 -1.5(6) . . . . ?
C22 C26 C27 N1 176.6(3) . . . . ?
C22 C26 C27 C19 -1.5(5) . . . . ?
C22 C23 C24 C25 -0.6(8) . . . . ?
C22 C21 C20 C19 -0.3(9) . . . . ?
C25 N2 C26 C27 175.5(3) . . . . ?
C25 N2 C26 C22 -2.6(5) . . . . ?
C23 C22 C21 C20 176.8(5) . . . . ?
C16 N1 C27 C26 -177.2(3) . . . . ?
C16 N1 C27 C19 0.8(5) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C4 C3 C2 O1 3.2(8) . . . . ?
C4 C3 C2 C1 -177.4(5) . . . . ?
C21 C22 C23 C24 -178.4(5) . . . . ?
C20 C19 C18 C17 177.4(5) . . . . ?
C2 C3 C4 O2 4.5(8) . . . . ?
C2 C3 C4 C5 -175.2(5) . . . . ?
C7 C8 C9 O4 -2.2(10) . . . . ?
C7 C8 C9 C10 177.9(6) . . . . ?
C15 C14 C13 C12 -172.2(4) . . . . ?
C18 C19 C20 C21 -177.8(5) . . . . ?
C18 C17 C16 N1 1.2(7) . . . . ?
C9 C8 C7 O3 0.3(10) . . . . ?
C9 C8 C7 C6 179.5(6) . . . . ?
C11 C12 C13 C14 177.6(4) . . . . ?

_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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2528619'
loop_
_audit_author_name
_audit_author_address
'Mikhail Buzoverov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2026-02-04 deposited with the CCDC.	2026-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-07-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H29 N2 Nd O6'
_chemical_formula_sum            'C27 H29 N2 Nd O6'
_chemical_formula_weight         621.76
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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                   9.4200(9)
_cell_length_b                   20.973(2)
_cell_length_c                   14.6628(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.810(3)
_cell_angle_gamma                90
_cell_volume                     2862.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5185
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.665
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_correction_T_min  0.4457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.7925.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light violet'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5190
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.942
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                3863
_reflns_number_total             5190
_reflns_special_details          
;
 _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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.2806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95887
 0.04113
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C13(H13), C17(H17), C3(H3), C23(H23), C16(H16), C8(H8), C21(H21),
 C20(H20), C24(H24), C18(H18)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Nd1 Nd 0.59731(4) 0.34770(2) 0.32661(2) 0.02209(11) Uani 1 1 d . . . . .
O6 O 0.7565(4) 0.3958(2) 0.4478(3) 0.0275(11) Uani 1 1 d . . . . .
O3 O 0.4515(4) 0.3658(2) 0.1807(3) 0.0288(11) Uani 1 1 d . . . . .
O4 O 0.7500(4) 0.3868(2) 0.2205(3) 0.0301(11) Uani 1 1 d . . . . .
O5 O 0.5364(5) 0.4592(2) 0.3339(3) 0.0295(11) Uani 1 1 d . . . . .
O2 O 0.7773(4) 0.2659(2) 0.3405(3) 0.0287(11) Uani 1 1 d . . . . .
N2 N 0.5627(5) 0.2927(2) 0.4866(3) 0.0230(12) Uani 1 1 d . . . . .
O1 O 0.4827(5) 0.2454(2) 0.2878(3) 0.0300(11) Uani 1 1 d . . . . .
N1 N 0.3424(5) 0.3518(3) 0.3763(3) 0.0216(11) Uani 1 1 d . . . . .
C26 C 0.4287(7) 0.2872(3) 0.5088(4) 0.0230(14) Uani 1 1 d . . . . .
C27 C 0.3127(7) 0.3185(3) 0.4510(4) 0.0249(15) Uani 1 1 d . . . . .
C22 C 0.4015(7) 0.2558(3) 0.5891(4) 0.0290(16) Uani 1 1 d . . . . .
C12 C 0.5836(7) 0.5063(3) 0.3827(5) 0.0297(16) Uani 1 1 d . . . . .
C14 C 0.7751(7) 0.4497(3) 0.4857(4) 0.0270(15) Uani 1 1 d . . . . .
C25 C 0.6702(7) 0.2674(3) 0.5434(4) 0.0308(17) Uani 1 1 d . . . . .
H25 H 0.764035 0.271264 0.527800 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6969(8) 0.5044(4) 0.4567(5) 0.0413(19) Uani 1 1 d . . . . .
H13 H 0.722180 0.542953 0.489266 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1716(7) 0.3152(3) 0.4730(4) 0.0263(15) Uani 1 1 d . . . . .
C17 C 0.0922(7) 0.3783(4) 0.3407(5) 0.0340(17) Uani 1 1 d . . . . .
H17 H 0.017543 0.398288 0.299647 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6582(8) 0.1665(3) 0.3279(5) 0.0371(18) Uani 1 1 d . . . . .
H3 H 0.671923 0.121775 0.335132 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5187(9) 0.2297(3) 0.6476(5) 0.0377(18) Uani 1 1 d . . . . .
H23 H 0.504402 0.208189 0.702466 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2346(7) 0.3815(3) 0.3248(4) 0.0297(16) Uani 1 1 d . . . . .
H16 H 0.255116 0.406243 0.274155 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7798(7) 0.2051(4) 0.3407(5) 0.0325(17) Uani 1 1 d . . . . .
C8 C 0.5928(7) 0.4240(3) 0.0890(5) 0.0354(18) Uani 1 1 d . . . . .
H8 H 0.589709 0.447611 0.033441 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2576(8) 0.2521(4) 0.6097(5) 0.0401(19) Uani 1 1 d . . . . .
H21 H 0.238680 0.229487 0.662695 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1503(8) 0.2806(4) 0.5546(5) 0.0408(19) Uani 1 1 d . . . . .
H20 H 0.056026 0.277878 0.569818 0.049 Uiso 1 1 calc R U . . .
C2 C 0.5160(8) 0.1889(3) 0.3049(5) 0.0335(17) Uani 1 1 d . . . . .
C7 C 0.4639(7) 0.4005(3) 0.1108(4) 0.0288(16) Uani 1 1 d . . . . .
C24 C 0.6552(8) 0.2354(3) 0.6249(5) 0.0385(19) Uani 1 1 d . . . . .
H24 H 0.736261 0.218115 0.663515 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8918(8) 0.4530(4) 0.5687(5) 0.045(2) Uani 1 1 d . . . . .
H15A H 0.864852 0.426466 0.618335 0.067 Uiso 1 1 calc R U . . .
H15B H 0.904037 0.497226 0.589803 0.067 Uiso 1 1 calc R U . . .
H15C H 0.982181 0.437301 0.551627 0.067 Uiso 1 1 calc R U . . .
C18 C 0.0629(7) 0.3467(4) 0.4150(5) 0.0364(18) Uani 1 1 d . . . . .
H18 H -0.032740 0.345677 0.428147 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3258(8) 0.4165(4) 0.0491(5) 0.042(2) Uani 1 1 d . . . . .
H6A H 0.274222 0.377031 0.029370 0.063 Uiso 1 1 calc R U . . .
H6B H 0.347075 0.439664 -0.005255 0.063 Uiso 1 1 calc R U . . .
H6C H 0.265984 0.443112 0.082878 0.063 Uiso 1 1 calc R U . . .
C1 C 0.3935(8) 0.1421(4) 0.2996(6) 0.052(2) Uani 1 1 d . . . . .
H1A H 0.341641 0.148999 0.351810 0.078 Uiso 1 1 calc R U . . .
H1B H 0.431372 0.098557 0.301810 0.078 Uiso 1 1 calc R U . . .
H1C H 0.327853 0.148469 0.241665 0.078 Uiso 1 1 calc R U . . .
C9 C 0.7267(8) 0.4152(3) 0.1437(5) 0.0363(18) Uani 1 1 d . . . . .
C5 C 0.9284(7) 0.1755(3) 0.3592(5) 0.0399(19) Uani 1 1 d . . . . .
H5A H 0.987425 0.192559 0.315414 0.060 Uiso 1 1 calc R U . . .
H5B H 0.920283 0.129091 0.351860 0.060 Uiso 1 1 calc R U . . .
H5C H 0.973288 0.185547 0.422333 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5075(9) 0.5696(3) 0.3590(5) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.434690 0.564329 0.304165 0.071 Uiso 1 1 calc R U . . .
H11B H 0.577780 0.601703 0.346563 0.071 Uiso 1 1 calc R U . . .
H11C H 0.461198 0.583621 0.411020 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8602(8) 0.4410(4) 0.1085(6) 0.056(3) Uani 1 1 d . . . . .
H10A H 0.902272 0.475435 0.149084 0.084 Uiso 1 1 calc R U . . .
H10B H 0.833278 0.457439 0.045699 0.084 Uiso 1 1 calc R U . . .
H10C H 0.930681 0.406634 0.108266 0.084 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
Nd1 O6 2.368(4) . ?
Nd1 O3 2.389(4) . ?
Nd1 O4 2.419(4) . ?
Nd1 O5 2.414(4) . ?
Nd1 O2 2.399(4) . ?
Nd1 N2 2.678(5) . ?
Nd1 O1 2.429(4) . ?
Nd1 N1 2.616(5) . ?
O6 C14 1.261(7) . ?
O3 C7 1.277(7) . ?
O4 C9 1.263(8) . ?
O5 C12 1.260(8) . ?
O2 C4 1.274(8) . ?
N2 C26 1.356(8) . ?
N2 C25 1.320(8) . ?
O1 C2 1.242(8) . ?
N1 C27 1.364(8) . ?
N1 C16 1.324(8) . ?
C26 C27 1.436(9) . ?
C26 C22 1.406(9) . ?
C27 C19 1.416(9) . ?
C22 C23 1.401(9) . ?
C22 C21 1.436(10) . ?
C12 C13 1.402(9) . ?
C12 C11 1.524(9) . ?
C14 C13 1.394(10) . ?
C14 C15 1.511(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.397(10) . ?
C13 H13 0.9500 . ?
C19 C20 1.439(10) . ?
C19 C18 1.394(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.398(9) . ?
C17 C18 1.339(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(10) . ?
C3 C2 1.411(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(10) . ?
C16 H16 0.9500 . ?
C4 C5 1.517(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.393(9) . ?
C8 C9 1.399(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.334(10) . ?
C20 H20 0.9500 . ?
C2 C1 1.508(10) . ?
C7 C6 1.504(9) . ?
C24 H24 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C9 C10 1.529(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
O6 Nd1 O3 144.64(15) . . ?
O6 Nd1 O4 88.17(15) . . ?
O6 Nd1 O5 71.46(15) . . ?
O6 Nd1 O2 83.28(15) . . ?
O6 Nd1 N2 70.99(15) . . ?
O6 Nd1 O1 139.39(15) . . ?
O6 Nd1 N1 106.23(15) . . ?
O3 Nd1 O4 71.76(14) . . ?
O3 Nd1 O5 77.14(15) . . ?
O3 Nd1 O2 119.45(15) . . ?
O3 Nd1 N2 136.23(15) . . ?
O3 Nd1 O1 75.93(15) . . ?
O3 Nd1 N1 79.50(15) . . ?
O4 Nd1 N2 150.90(15) . . ?
O4 Nd1 O1 115.82(15) . . ?
O4 Nd1 N1 146.10(15) . . ?
O5 Nd1 O4 82.47(15) . . ?
O5 Nd1 N2 108.49(15) . . ?
O5 Nd1 O1 139.94(15) . . ?
O5 Nd1 N1 73.79(16) . . ?
O2 Nd1 O4 79.31(15) . . ?
O2 Nd1 O5 149.19(15) . . ?
O2 Nd1 N2 78.28(15) . . ?
O2 Nd1 O1 70.81(15) . . ?
O2 Nd1 N1 131.86(16) . . ?
O1 Nd1 N2 73.44(15) . . ?
O1 Nd1 N1 72.57(16) . . ?
N1 Nd1 N2 61.97(15) . . ?
C14 O6 Nd1 137.9(4) . . ?
C7 O3 Nd1 134.3(4) . . ?
C9 O4 Nd1 134.0(4) . . ?
C12 O5 Nd1 136.0(4) . . ?
C4 O2 Nd1 136.7(4) . . ?
C26 N2 Nd1 119.4(4) . . ?
C25 N2 Nd1 122.8(4) . . ?
C25 N2 C26 117.8(6) . . ?
C2 O1 Nd1 134.9(4) . . ?
C27 N1 Nd1 121.1(4) . . ?
C16 N1 Nd1 120.9(4) . . ?
C16 N1 C27 117.7(5) . . ?
N2 C26 C27 118.1(6) . . ?
N2 C26 C22 122.5(6) . . ?
C22 C26 C27 119.3(6) . . ?
N1 C27 C26 118.5(5) . . ?
N1 C27 C19 121.6(6) . . ?
C19 C27 C26 119.9(6) . . ?
C26 C22 C21 120.0(6) . . ?
C23 C22 C26 117.9(6) . . ?
C23 C22 C21 122.1(7) . . ?
O5 C12 C13 125.3(6) . . ?
O5 C12 C11 116.2(6) . . ?
C13 C12 C11 118.5(6) . . ?
O6 C14 C13 125.0(6) . . ?
O6 C14 C15 115.5(6) . . ?
C13 C14 C15 119.6(6) . . ?
N2 C25 H25 117.8 . . ?
N2 C25 C24 124.4(7) . . ?
C24 C25 H25 117.8 . . ?
C12 C13 H13 117.9 . . ?
C14 C13 C12 124.3(7) . . ?
C14 C13 H13 117.9 . . ?
C27 C19 C20 118.0(6) . . ?
C18 C19 C27 117.7(6) . . ?
C18 C19 C20 124.3(6) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C18 C17 C16 118.8(6) . . ?
C4 C3 H3 117.6 . . ?
C4 C3 C2 124.7(7) . . ?
C2 C3 H3 117.6 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(7) . . ?
C24 C23 H23 120.2 . . ?
N1 C16 C17 123.7(6) . . ?
N1 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
O2 C4 C3 124.5(6) . . ?
O2 C4 C5 115.3(6) . . ?
C3 C4 C5 120.2(7) . . ?
C7 C8 H8 117.9 . . ?
C7 C8 C9 124.3(7) . . ?
C9 C8 H8 117.9 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(7) . . ?
C20 C21 H21 120.0 . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.7(7) . . ?
C21 C20 H20 118.7 . . ?
O1 C2 C3 124.6(7) . . ?
O1 C2 C1 116.3(6) . . ?
C3 C2 C1 119.1(6) . . ?
O3 C7 C8 125.2(6) . . ?
O3 C7 C6 115.6(6) . . ?
C8 C7 C6 119.2(6) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 C25 117.8(7) . . ?
C23 C24 H24 121.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.5(6) . . ?
C17 C18 H18 119.7 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C9 C8 126.3(7) . . ?
O4 C9 C10 115.3(6) . . ?
C8 C9 C10 118.4(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
Nd1 O6 C14 C13 -4.4(11) . . . . ?
Nd1 O6 C14 C15 175.5(5) . . . . ?
Nd1 O3 C7 C8 21.8(10) . . . . ?
Nd1 O3 C7 C6 -157.9(5) . . . . ?
Nd1 O4 C9 C8 -10.8(12) . . . . ?
Nd1 O4 C9 C10 170.0(5) . . . . ?
Nd1 O5 C12 C13 -2.0(11) . . . . ?
Nd1 O5 C12 C11 179.2(5) . . . . ?
Nd1 O2 C4 C3 2.6(11) . . . . ?
Nd1 O2 C4 C5 -175.6(4) . . . . ?
Nd1 N2 C26 C27 -7.9(7) . . . . ?
Nd1 N2 C26 C22 176.5(5) . . . . ?
Nd1 N2 C25 C24 -176.5(5) . . . . ?
Nd1 O1 C2 C3 -23.6(11) . . . . ?
Nd1 O1 C2 C1 156.7(5) . . . . ?
Nd1 N1 C27 C26 7.5(7) . . . . ?
Nd1 N1 C27 C19 -173.5(4) . . . . ?
Nd1 N1 C16 C17 171.2(5) . . . . ?
O6 C14 C13 C12 2.0(12) . . . . ?
O5 C12 C13 C14 1.1(12) . . . . ?
N2 C26 C27 N1 0.5(9) . . . . ?
N2 C26 C27 C19 -178.5(6) . . . . ?
N2 C26 C22 C23 0.2(10) . . . . ?
N2 C26 C22 C21 179.2(6) . . . . ?
N2 C25 C24 C23 0.1(11) . . . . ?
N1 C27 C19 C20 -178.2(6) . . . . ?
N1 C27 C19 C18 0.7(10) . . . . ?
C26 N2 C25 C24 0.0(10) . . . . ?
C26 C27 C19 C20 0.8(9) . . . . ?
C26 C27 C19 C18 179.7(6) . . . . ?
C26 C22 C23 C24 -0.1(10) . . . . ?
C26 C22 C21 C20 -2.5(11) . . . . ?
C27 N1 C16 C17 -2.6(10) . . . . ?
C27 C26 C22 C23 -175.4(6) . . . . ?
C27 C26 C22 C21 3.6(9) . . . . ?
C27 C19 C20 C21 0.3(11) . . . . ?
C27 C19 C18 C17 0.6(10) . . . . ?
C22 C26 C27 N1 176.2(6) . . . . ?
C22 C26 C27 C19 -2.8(9) . . . . ?
C22 C23 C24 C25 0.0(11) . . . . ?
C22 C21 C20 C19 0.5(11) . . . . ?
C25 N2 C26 C27 175.5(6) . . . . ?
C25 N2 C26 C22 -0.1(9) . . . . ?
C23 C22 C21 C20 176.4(7) . . . . ?
C16 N1 C27 C26 -178.7(6) . . . . ?
C16 N1 C27 C19 0.3(9) . . . . ?
C16 C17 C18 C19 -2.7(11) . . . . ?
C4 C3 C2 O1 4.6(12) . . . . ?
C4 C3 C2 C1 -175.8(7) . . . . ?
C21 C22 C23 C24 -179.1(7) . . . . ?
C20 C19 C18 C17 179.4(7) . . . . ?
C2 C3 C4 O2 5.8(12) . . . . ?
C2 C3 C4 C5 -176.0(7) . . . . ?
C7 C8 C9 O4 -2.1(13) . . . . ?
C7 C8 C9 C10 177.0(7) . . . . ?
C15 C14 C13 C12 -177.9(7) . . . . ?
C18 C19 C20 C21 -178.5(7) . . . . ?
C18 C17 C16 N1 3.9(11) . . . . ?
C9 C8 C7 O3 -3.2(12) . . . . ?
C9 C8 C7 C6 176.5(7) . . . . ?
C11 C12 C13 C14 179.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95887
2 0.04113

_exptl_crystal_preparation       'Magnetic properties,Luminescent'
