# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2365586'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_date             2021-01-02T12:21:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C27 H25 Dy N4 O6'
_chemical_formula_sum            'C27 H25 Dy N4 O6'
_chemical_formula_weight         664.01

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   12.9262(5)
_cell_length_b                   14.8199(5)
_cell_length_c                   13.7408(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.1743(11)
_cell_angle_gamma                90
_cell_volume                     2573.06(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      30.55

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             1316
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71066   12.941   14.825   13.747   90.007  102.197   90.001
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.9103
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.718

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_number            22450
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             5662
_reflns_number_gt                5194
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5662
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.264
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.117

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Dy1 Dy 0.11559(2) 0.26749(2) 0.41684(2) 0.01555(6) Uani 1 1 d . . . . .
O1 O 0.2313(2) 0.14846(16) 0.41648(18) 0.0248(5) Uani 1 1 d . . . . .
O2 O 0.3552(3) 0.0810(2) 0.3518(3) 0.0622(11) Uani 1 1 d . . . . .
O3 O 0.16759(19) 0.22480(14) 0.58317(17) 0.0193(5) Uani 1 1 d . . . . .
O4 O 0.19184(18) 0.39294(14) 0.50059(16) 0.0207(5) Uani 1 1 d . . . . .
O5 O 0.0737(2) 0.21068(16) 0.25367(17) 0.0240(5) Uani 1 1 d . . . . .
O6 O 0.03221(19) 0.38201(15) 0.31851(17) 0.0228(5) Uani 1 1 d . . . . .
N1 N 0.2789(2) 0.30853(19) 0.3503(2) 0.0242(6) Uani 1 1 d . . . . .
N2 N 0.4718(3) 0.3363(3) 0.2975(3) 0.0419(9) Uani 1 1 d . . . . .
N3 N -0.0371(2) 0.30432(17) 0.5017(2) 0.0191(5) Uani 1 1 d . . . . .
N4 N -0.0180(2) 0.14324(17) 0.41593(19) 0.0168(5) Uani 1 1 d . . . . .
C1 C 0.3447(3) 0.2398(2) 0.3463(3) 0.0260(8) Uani 1 1 d . . . . .
C2 C 0.4410(3) 0.2544(3) 0.3190(3) 0.0358(9) Uani 1 1 d . . . . .
H2A H 0.486061 0.204361 0.315598 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4060(4) 0.4034(3) 0.3014(3) 0.0413(11) Uani 1 1 d . . . . .
H3A H 0.425642 0.462768 0.286324 0.05 Uiso 1 1 calc R U . . .
C4 C 0.3085(3) 0.3899(3) 0.3272(3) 0.0361(9) Uani 1 1 d . . . . .
H4A H 0.262546 0.439741 0.328175 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3090(3) 0.1474(3) 0.3738(3) 0.0288(8) Uani 1 1 d . . . . .
C6 C 0.2307(3) 0.2069(3) 0.7561(3) 0.0276(8) Uani 1 1 d . . . . .
H6A H 0.26635 0.243559 0.812614 0.041 Uiso 1 1 calc R U . . .
H6B H 0.162401 0.186052 0.767898 0.041 Uiso 1 1 calc R U . . .
H6C H 0.274857 0.154613 0.748725 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2128(3) 0.2628(2) 0.6623(2) 0.0182(6) Uani 1 1 d . . . . .
C8 C 0.2489(3) 0.3527(2) 0.6696(2) 0.0224(7) Uani 1 1 d . . . . .
H8A H 0.281708 0.37477 0.733588 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2398(3) 0.4112(2) 0.5895(2) 0.0190(6) Uani 1 1 d . . . . .
C10 C 0.2884(3) 0.5043(2) 0.6055(3) 0.0297(8) Uani 1 1 d . . . . .
H10A H 0.323 0.511557 0.675717 0.045 Uiso 1 1 calc R U . . .
H10B H 0.340761 0.511587 0.563925 0.045 Uiso 1 1 calc R U . . .
H10C H 0.232842 0.549947 0.587286 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0000(3) 0.1717(3) 0.0871(3) 0.0321(8) Uani 1 1 d . . . . .
H11A H -0.044742 0.199347 0.028171 0.048 Uiso 1 1 calc R U . . .
H11B H 0.068423 0.155192 0.072242 0.048 Uiso 1 1 calc R U . . .
H11C H -0.034865 0.117404 0.105436 0.048 Uiso 1 1 calc R U . . .
C12 C 0.0171(3) 0.2382(2) 0.1729(3) 0.0209(7) Uani 1 1 d . . . . .
C13 C -0.0286(3) 0.3235(2) 0.1567(3) 0.0273(8) Uani 1 1 d . . . . .
H13A H -0.07002 0.336463 0.09249 0.033 Uiso 1 1 calc R U . . .
C14 C -0.0175(3) 0.3914(2) 0.2291(3) 0.0213(7) Uani 1 1 d . . . . .
C15 C -0.0663(3) 0.4823(2) 0.2008(3) 0.0308(8) Uani 1 1 d . . . . .
H15A H -0.102323 0.481679 0.130458 0.046 Uiso 1 1 calc R U . . .
H15B H -0.117523 0.496019 0.242027 0.046 Uiso 1 1 calc R U . . .
H15C H -0.010751 0.528493 0.21127 0.046 Uiso 1 1 calc R U . . .
C16 C -0.0449(3) 0.3835(2) 0.5458(2) 0.0221(7) Uani 1 1 d . . . . .
H16A H 0.003754 0.429892 0.538958 0.027 Uiso 1 1 calc R U . . .
C17 C -0.1214(3) 0.4014(2) 0.6015(3) 0.0257(7) Uani 1 1 d . . . . .
H17A H -0.123754 0.458466 0.63241 0.031 Uiso 1 1 calc R U . . .
C18 C -0.1926(3) 0.3356(2) 0.6110(3) 0.0245(7) Uani 1 1 d . . . . .
H18A H -0.245828 0.347051 0.647681 0.029 Uiso 1 1 calc R U . . .
C19 C -0.1871(3) 0.2506(2) 0.5662(3) 0.0208(7) Uani 1 1 d . . . . .
C20 C -0.2564(3) 0.1770(2) 0.5749(3) 0.0243(7) Uani 1 1 d . . . . .
H20A H -0.310556 0.185368 0.61125 0.029 Uiso 1 1 calc R U . . .
C21 C -0.2466(3) 0.0961(2) 0.5328(3) 0.0232(7) Uani 1 1 d . . . . .
H21A H -0.29289 0.04818 0.540834 0.028 Uiso 1 1 calc R U . . .
C22 C -0.1667(2) 0.0817(2) 0.4758(2) 0.0179(6) Uani 1 1 d . . . . .
C23 C -0.1521(3) -0.0015(2) 0.4309(2) 0.0196(6) Uani 1 1 d . . . . .
H23A H -0.19688 -0.051153 0.436622 0.023 Uiso 1 1 calc R U . . .
C24 C -0.0731(3) -0.0103(2) 0.3792(2) 0.0187(6) Uani 1 1 d . . . . .
H24A H -0.063234 -0.065646 0.347389 0.022 Uiso 1 1 calc R U . . .
C25 C -0.0071(3) 0.0636(2) 0.3738(2) 0.0187(6) Uani 1 1 d . . . . .
H25A H 0.048132 0.056784 0.338519 0.022 Uiso 1 1 calc R U . . .
C26 C -0.0970(2) 0.1523(2) 0.4660(2) 0.0154(6) Uani 1 1 d . . . . .
C27 C -0.1070(3) 0.2385(2) 0.5122(2) 0.0165(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Dy1 O6 2.292(2) . ?
Dy1 O4 2.297(2) . ?
Dy1 O1 2.314(2) . ?
Dy1 O3 2.330(2) . ?
Dy1 O5 2.349(2) . ?
Dy1 N4 2.523(3) . ?
Dy1 N1 2.545(3) . ?
Dy1 N3 2.554(3) . ?
O1 C5 1.265(4) . ?
O2 C5 1.222(5) . ?
O3 C7 1.255(4) . ?
O4 C9 1.277(4) . ?
O5 C12 1.262(4) . ?
O6 C14 1.268(4) . ?
N1 C4 1.323(5) . ?
N1 C1 1.335(5) . ?
N2 C3 1.317(6) . ?
N2 C2 1.330(5) . ?
N3 C16 1.334(4) . ?
N3 C27 1.358(4) . ?
N4 C25 1.334(4) . ?
N4 C26 1.353(4) . ?
C1 C2 1.391(5) . ?
C1 C5 1.518(5) . ?
C2 H2A 0.95 . ?
C3 C4 1.395(6) . ?
C3 H3A 0.95 . ?
C4 H4A 0.95 . ?
C6 C7 1.508(4) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C8 1.409(4) . ?
C8 C9 1.386(5) . ?
C8 H8A 0.95 . ?
C9 C10 1.512(4) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.517(5) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.393(5) . ?
C13 C14 1.401(5) . ?
C13 H13A 0.95 . ?
C14 C15 1.504(5) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.397(5) . ?
C16 H16A 0.95 . ?
C17 C18 1.366(5) . ?
C17 H17A 0.95 . ?
C18 C19 1.411(5) . ?
C18 H18A 0.95 . ?
C19 C27 1.406(5) . ?
C19 C20 1.432(5) . ?
C20 C21 1.349(5) . ?
C20 H20A 0.95 . ?
C21 C22 1.437(5) . ?
C21 H21A 0.95 . ?
C22 C26 1.405(4) . ?
C22 C23 1.409(4) . ?
C23 C24 1.369(5) . ?
C23 H23A 0.95 . ?
C24 C25 1.400(4) . ?
C24 H24A 0.95 . ?
C25 H25A 0.95 . ?
C26 C27 1.445(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Dy1 O4 78.16(8) . . ?
O6 Dy1 O1 141.92(9) . . ?
O4 Dy1 O1 114.13(9) . . ?
O6 Dy1 O3 141.44(8) . . ?
O4 Dy1 O3 73.96(8) . . ?
O1 Dy1 O3 75.06(8) . . ?
O6 Dy1 O5 73.60(8) . . ?
O4 Dy1 O5 139.17(8) . . ?
O1 Dy1 O5 75.14(9) . . ?
O3 Dy1 O5 143.11(8) . . ?
O6 Dy1 N4 107.53(8) . . ?
O4 Dy1 N4 144.53(8) . . ?
O1 Dy1 N4 83.44(9) . . ?
O3 Dy1 N4 82.08(8) . . ?
O5 Dy1 N4 73.38(8) . . ?
O6 Dy1 N1 86.22(9) . . ?
O4 Dy1 N1 71.67(9) . . ?
O1 Dy1 N1 66.14(9) . . ?
O3 Dy1 N1 109.12(9) . . ?
O5 Dy1 N1 77.56(9) . . ?
N4 Dy1 N1 142.33(9) . . ?
O6 Dy1 N3 78.36(8) . . ?
O4 Dy1 N3 83.66(8) . . ?
O1 Dy1 N3 136.57(8) . . ?
O3 Dy1 N3 72.61(8) . . ?
O5 Dy1 N3 117.88(9) . . ?
N4 Dy1 N3 64.16(9) . . ?
N1 Dy1 N3 153.17(9) . . ?
C5 O1 Dy1 126.0(2) . . ?
C7 O3 Dy1 135.6(2) . . ?
C9 O4 Dy1 136.2(2) . . ?
C12 O5 Dy1 134.3(2) . . ?
C14 O6 Dy1 137.0(2) . . ?
C4 N1 C1 117.8(3) . . ?
C4 N1 Dy1 127.4(3) . . ?
C1 N1 Dy1 114.6(2) . . ?
C3 N2 C2 117.0(3) . . ?
C16 N3 C27 117.9(3) . . ?
C16 N3 Dy1 122.4(2) . . ?
C27 N3 Dy1 119.4(2) . . ?
C25 N4 C26 117.9(3) . . ?
C25 N4 Dy1 120.9(2) . . ?
C26 N4 Dy1 120.95(19) . . ?
N1 C1 C2 120.4(3) . . ?
N1 C1 C5 116.6(3) . . ?
C2 C1 C5 122.9(3) . . ?
N2 C2 C1 121.9(4) . . ?
N2 C2 H2A 119 . . ?
C1 C2 H2A 119 . . ?
N2 C3 C4 121.8(4) . . ?
N2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
N1 C4 C3 121.0(4) . . ?
N1 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
O2 C5 O1 127.1(4) . . ?
O2 C5 C1 118.3(3) . . ?
O1 C5 C1 114.6(3) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 124.9(3) . . ?
O3 C7 C6 116.9(3) . . ?
C8 C7 C6 118.1(3) . . ?
C9 C8 C7 124.3(3) . . ?
C9 C8 H8A 117.8 . . ?
C7 C8 H8A 117.8 . . ?
O4 C9 C8 124.7(3) . . ?
O4 C9 C10 115.8(3) . . ?
C8 C9 C10 119.4(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 C13 125.6(3) . . ?
O5 C12 C11 115.8(3) . . ?
C13 C12 C11 118.6(3) . . ?
C12 C13 C14 124.2(3) . . ?
C12 C13 H13A 117.9 . . ?
C14 C13 H13A 117.9 . . ?
O6 C14 C13 124.4(3) . . ?
O6 C14 C15 116.7(3) . . ?
C13 C14 C15 119.0(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 123.1(3) . . ?
N3 C16 H16A 118.5 . . ?
C17 C16 H16A 118.5 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18A 120 . . ?
C19 C18 H18A 120 . . ?
C27 C19 C18 117.0(3) . . ?
C27 C19 C20 119.4(3) . . ?
C18 C19 C20 123.6(3) . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C26 C22 C23 117.5(3) . . ?
C26 C22 C21 119.4(3) . . ?
C23 C22 C21 123.1(3) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 118.8(3) . . ?
C23 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
N4 C25 C24 123.3(3) . . ?
N4 C25 H25A 118.4 . . ?
C24 C25 H25A 118.4 . . ?
N4 C26 C22 122.9(3) . . ?
N4 C26 C27 117.3(3) . . ?
C22 C26 C27 119.8(3) . . ?
N3 C27 C19 123.1(3) . . ?
N3 C27 C26 117.7(3) . . ?
C19 C27 C26 119.2(3) . . ?



# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2365587'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_date             2021-01-23T11:43:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C27 H25 Ho N4 O6'
_chemical_formula_sum            'C27 H25 Ho N4 O6'
_chemical_formula_weight         666.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   12.9230(6)
_cell_length_b                   14.8501(6)
_cell_length_c                   13.7212(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.1890(10)
_cell_angle_gamma                90
_cell_volume                     2573.84(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9353
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      31.5

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_F_000             1320
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71065   12.924   14.856   13.726   89.968  102.198   90.008
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.2169
_exptl_absorpt_correction_T_max  0.267
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.788

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_number            37448
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         31.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             8533
_reflns_number_gt                7346
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8533
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.058
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.085

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ho1 Ho 0.11491(2) 0.26677(2) 0.41709(2) 0.02033(3) Uani 1 1 d . . . . .
O1 O 0.22951(12) 0.14877(10) 0.41620(11) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.3538(2) 0.08153(14) 0.3519(2) 0.0699(7) Uani 1 1 d . . . . .
O3 O 0.16554(12) 0.22350(9) 0.58341(10) 0.0247(3) Uani 1 1 d . . . . .
O4 O 0.19073(12) 0.39133(10) 0.50076(10) 0.0272(3) Uani 1 1 d . . . . .
O5 O 0.07320(13) 0.21071(11) 0.25370(11) 0.0329(3) Uani 1 1 d . . . . .
O6 O 0.03306(12) 0.38174(10) 0.31962(11) 0.0300(3) Uani 1 1 d . . . . .
N1 N 0.27618(15) 0.30823(13) 0.34971(13) 0.0312(4) Uani 1 1 d . . . . .
N2 N 0.4691(2) 0.33682(18) 0.29557(19) 0.0536(6) Uani 1 1 d . . . . .
N3 N -0.03728(13) 0.30425(11) 0.50046(12) 0.0234(3) Uani 1 1 d . . . . .
N4 N -0.01738(12) 0.14298(11) 0.41557(11) 0.0208(3) Uani 1 1 d . . . . .
C1 C 0.34239(19) 0.24007(16) 0.34568(17) 0.0320(5) Uani 1 1 d . . . . .
C2 C 0.4391(2) 0.2550(2) 0.3177(2) 0.0448(6) Uani 1 1 d . . . . .
H2A H 0.484572 0.205358 0.314343 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4023(3) 0.4031(2) 0.2997(2) 0.0531(8) Uani 1 1 d . . . . .
H3A H 0.421101 0.462357 0.283985 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3051(2) 0.38959(18) 0.3262(2) 0.0444(6) Uani 1 1 d . . . . .
H4A H 0.259053 0.439285 0.327498 0.053 Uiso 1 1 calc R U . . .
C5 C 0.30711(19) 0.14816(17) 0.37332(18) 0.0345(5) Uani 1 1 d . . . . .
C6 C 0.22884(19) 0.20550(18) 0.75647(16) 0.0355(5) Uani 1 1 d . . . . .
H6A H 0.271886 0.239507 0.811681 0.053 Uiso 1 1 calc R U . . .
H6B H 0.265737 0.149819 0.746046 0.053 Uiso 1 1 calc R U . . .
H6C H 0.160449 0.190694 0.772556 0.053 Uiso 1 1 calc R U . . .
C7 C 0.21101(16) 0.26173(14) 0.66267(15) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.24722(17) 0.35114(15) 0.66983(15) 0.0292(4) Uani 1 1 d . . . . .
H8A H 0.279881 0.373168 0.733952 0.035 Uiso 1 1 calc R U . . .
C9 C 0.23846(16) 0.40952(14) 0.58940(15) 0.0260(4) Uani 1 1 d . . . . .
C10 C 0.2873(2) 0.50201(16) 0.60567(18) 0.0425(6) Uani 1 1 d . . . . .
H10A H 0.336737 0.503953 0.670517 0.064 Uiso 1 1 calc R U . . .
H10B H 0.231471 0.546927 0.604319 0.064 Uiso 1 1 calc R U . . .
H10C H 0.325484 0.515243 0.552753 0.064 Uiso 1 1 calc R U . . .
C11 C -0.0008(2) 0.1719(2) 0.08700(17) 0.0439(6) Uani 1 1 d . . . . .
H11A H -0.074053 0.17623 0.049479 0.066 Uiso 1 1 calc R U . . .
H11B H 0.013068 0.11068 0.113037 0.066 Uiso 1 1 calc R U . . .
H11C H 0.047598 0.186099 0.042897 0.066 Uiso 1 1 calc R U . . .
C12 C 0.01644(18) 0.23815(16) 0.17290(16) 0.0305(4) Uani 1 1 d . . . . .
C13 C -0.02759(18) 0.32398(18) 0.15747(16) 0.0357(5) Uani 1 1 d . . . . .
H13A H -0.068407 0.337722 0.093133 0.043 Uiso 1 1 calc R U . . .
C14 C -0.01579(16) 0.39080(15) 0.22985(16) 0.0291(4) Uani 1 1 d . . . . .
C15 C -0.06407(19) 0.48220(17) 0.20174(19) 0.0407(6) Uani 1 1 d . . . . .
H15A H -0.113582 0.478256 0.137071 0.061 Uiso 1 1 calc R U . . .
H15B H -0.007936 0.525416 0.197309 0.061 Uiso 1 1 calc R U . . .
H15C H -0.102022 0.502253 0.252574 0.061 Uiso 1 1 calc R U . . .
C16 C -0.04534(17) 0.38312(14) 0.54422(16) 0.0292(4) Uani 1 1 d . . . . .
H16A H 0.003509 0.429321 0.537474 0.035 Uiso 1 1 calc R U . . .
C17 C -0.12197(17) 0.40142(16) 0.59956(17) 0.0332(5) Uani 1 1 d . . . . .
H17A H -0.124405 0.458595 0.63005 0.04 Uiso 1 1 calc R U . . .
C18 C -0.19370(18) 0.33571(16) 0.60930(16) 0.0321(5) Uani 1 1 d . . . . .
H18A H -0.246996 0.347278 0.645929 0.039 Uiso 1 1 calc R U . . .
C19 C -0.18784(17) 0.25120(14) 0.56476(16) 0.0261(4) Uani 1 1 d . . . . .
C20 C -0.25762(17) 0.17760(16) 0.57321(17) 0.0315(4) Uani 1 1 d . . . . .
H20A H -0.312081 0.185988 0.609259 0.038 Uiso 1 1 calc R U . . .
C21 C -0.24754(16) 0.09712(15) 0.53123(16) 0.0292(4) Uani 1 1 d . . . . .
H21A H -0.294354 0.049489 0.538638 0.035 Uiso 1 1 calc R U . . .
C22 C -0.16707(15) 0.08241(13) 0.47548(14) 0.0226(4) Uani 1 1 d . . . . .
C23 C -0.15270(15) -0.00089(13) 0.43065(14) 0.0247(4) Uani 1 1 d . . . . .
H23A H -0.197771 -0.05037 0.435991 0.03 Uiso 1 1 calc R U . . .
C24 C -0.07287(15) -0.00971(13) 0.37919(14) 0.0239(4) Uani 1 1 d . . . . .
H24A H -0.06276 -0.064944 0.347528 0.029 Uiso 1 1 calc R U . . .
C25 C -0.00667(16) 0.06401(13) 0.37416(14) 0.0242(4) Uani 1 1 d . . . . .
H25A H 0.048881 0.056959 0.339158 0.029 Uiso 1 1 calc R U . . .
C26 C -0.09717(14) 0.15244(13) 0.46554(13) 0.0204(3) Uani 1 1 d . . . . .
C27 C -0.10755(15) 0.23860(13) 0.51113(14) 0.0217(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ho1 O4 2.2857(14) . ?
Ho1 O6 2.2858(15) . ?
Ho1 O1 2.2960(15) . ?
Ho1 O3 2.3277(14) . ?
Ho1 O5 2.3452(15) . ?
Ho1 N4 2.5074(16) . ?
Ho1 N1 2.5281(18) . ?
Ho1 N3 2.5370(17) . ?
O1 C5 1.265(3) . ?
O2 C5 1.227(3) . ?
O3 C7 1.257(2) . ?
O4 C9 1.271(2) . ?
O5 C12 1.261(3) . ?
O6 C14 1.267(2) . ?
N1 C4 1.324(3) . ?
N1 C1 1.334(3) . ?
N2 C3 1.318(4) . ?
N2 C2 1.329(4) . ?
N3 C16 1.330(3) . ?
N3 C27 1.361(3) . ?
N4 C25 1.323(2) . ?
N4 C26 1.361(2) . ?
C1 C2 1.401(3) . ?
C1 C5 1.513(3) . ?
C2 H2A 0.95 . ?
C3 C4 1.395(4) . ?
C3 H3A 0.95 . ?
C4 H4A 0.95 . ?
C6 C7 1.511(3) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C8 1.404(3) . ?
C8 C9 1.389(3) . ?
C8 H8A 0.95 . ?
C9 C10 1.508(3) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.515(3) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.394(4) . ?
C13 C14 1.389(3) . ?
C13 H13A 0.95 . ?
C14 C15 1.509(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.396(3) . ?
C16 H16A 0.95 . ?
C17 C18 1.372(3) . ?
C17 H17A 0.95 . ?
C18 C19 1.405(3) . ?
C18 H18A 0.95 . ?
C19 C27 1.405(3) . ?
C19 C20 1.437(3) . ?
C20 C21 1.345(3) . ?
C20 H20A 0.95 . ?
C21 C22 1.432(3) . ?
C21 H21A 0.95 . ?
C22 C26 1.403(3) . ?
C22 C23 1.411(3) . ?
C23 C24 1.374(3) . ?
C23 H23A 0.95 . ?
C24 C25 1.400(3) . ?
C24 H24A 0.95 . ?
C25 H25A 0.95 . ?
C26 C27 1.443(3) . ?

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 Ho1 O6 77.63(5) . . ?
O4 Ho1 O1 114.31(5) . . ?
O6 Ho1 O1 141.84(6) . . ?
O4 Ho1 O3 74.28(5) . . ?
O6 Ho1 O3 141.20(5) . . ?
O1 Ho1 O3 75.31(5) . . ?
O4 Ho1 O5 139.03(5) . . ?
O6 Ho1 O5 73.81(6) . . ?
O1 Ho1 O5 75.07(6) . . ?
O3 Ho1 O5 143.09(6) . . ?
O4 Ho1 N4 144.75(5) . . ?
O6 Ho1 N4 108.19(5) . . ?
O1 Ho1 N4 83.10(6) . . ?
O3 Ho1 N4 81.71(5) . . ?
O5 Ho1 N4 73.33(5) . . ?
O4 Ho1 N1 71.79(6) . . ?
O6 Ho1 N1 85.38(6) . . ?
O1 Ho1 N1 66.51(6) . . ?
O3 Ho1 N1 110.06(6) . . ?
O5 Ho1 N1 77.15(6) . . ?
N4 Ho1 N1 142.07(6) . . ?
O4 Ho1 N3 83.51(5) . . ?
O6 Ho1 N3 78.05(5) . . ?
O1 Ho1 N3 137.07(5) . . ?
O3 Ho1 N3 72.71(5) . . ?
O5 Ho1 N3 117.73(6) . . ?
N4 Ho1 N3 64.69(5) . . ?
N1 Ho1 N3 152.73(6) . . ?
C5 O1 Ho1 125.69(15) . . ?
C7 O3 Ho1 134.97(13) . . ?
C9 O4 Ho1 136.26(14) . . ?
C12 O5 Ho1 134.38(16) . . ?
C14 O6 Ho1 136.23(15) . . ?
C4 N1 C1 117.8(2) . . ?
C4 N1 Ho1 127.41(18) . . ?
C1 N1 Ho1 114.57(15) . . ?
C3 N2 C2 116.5(2) . . ?
C16 N3 C27 117.67(19) . . ?
C16 N3 Ho1 122.60(14) . . ?
C27 N3 Ho1 119.32(13) . . ?
C25 N4 C26 117.84(17) . . ?
C25 N4 Ho1 121.36(13) . . ?
C26 N4 Ho1 120.53(12) . . ?
N1 C1 C2 120.5(2) . . ?
N1 C1 C5 116.4(2) . . ?
C2 C1 C5 123.1(2) . . ?
N2 C2 C1 121.8(3) . . ?
N2 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
N2 C3 C4 122.6(3) . . ?
N2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
N1 C4 C3 120.7(3) . . ?
N1 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
O2 C5 O1 126.6(2) . . ?
O2 C5 C1 118.6(2) . . ?
O1 C5 C1 114.9(2) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 125.13(19) . . ?
O3 C7 C6 116.54(19) . . ?
C8 C7 C6 118.32(18) . . ?
C9 C8 C7 124.37(18) . . ?
C9 C8 H8A 117.8 . . ?
C7 C8 H8A 117.8 . . ?
O4 C9 C8 124.69(19) . . ?
O4 C9 C10 116.01(19) . . ?
C8 C9 C10 119.30(18) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 C13 124.9(2) . . ?
O5 C12 C11 115.9(2) . . ?
C13 C12 C11 119.2(2) . . ?
C14 C13 C12 124.4(2) . . ?
C14 C13 H13A 117.8 . . ?
C12 C13 H13A 117.8 . . ?
O6 C14 C13 125.2(2) . . ?
O6 C14 C15 116.0(2) . . ?
C13 C14 C15 118.8(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 123.3(2) . . ?
N3 C16 H16A 118.3 . . ?
C17 C16 H16A 118.3 . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C18 C19 C27 117.4(2) . . ?
C18 C19 C20 123.5(2) . . ?
C27 C19 C20 119.08(19) . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 120.7(2) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C26 C22 C23 117.44(18) . . ?
C26 C22 C21 119.60(18) . . ?
C23 C22 C21 122.95(19) . . ?
C24 C23 C22 119.33(18) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C23 C24 C25 118.93(18) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
N4 C25 C24 123.47(19) . . ?
N4 C25 H25A 118.3 . . ?
C24 C25 H25A 118.3 . . ?
N4 C26 C22 122.98(17) . . ?
N4 C26 C27 117.37(17) . . ?
C22 C26 C27 119.63(18) . . ?
N3 C27 C19 122.95(18) . . ?
N3 C27 C26 117.59(18) . . ?
C19 C27 C26 119.45(18) . . ?



# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2365590'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_date             2021-01-02T11:43:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C27 H25 N4 O6 Yb'
_chemical_formula_sum            'C27 H25 N4 O6 Yb'
_chemical_formula_weight         674.55

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   12.9137(3)
_cell_length_b                   14.9039(4)
_cell_length_c                   13.6530(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.4320(10)
_cell_angle_gamma                90
_cell_volume                     2566.10(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9288
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      30.51

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1332
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71071   12.918   14.909   13.666   90.023  102.412   89.980
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.5077
_exptl_absorpt_correction_T_max  0.7461

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_number            26681
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             5649
_reflns_number_gt                5187
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5649
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0523
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.453
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Yb1 Yb 0.11615(2) 0.26580(2) 0.41677(2) 0.01865(4) Uani 1 1 d . . . . .
O1 O 0.22908(17) 0.14897(14) 0.41775(15) 0.0271(4) Uani 1 1 d . . . . .
O2 O 0.3526(3) 0.08097(19) 0.3532(3) 0.0688(10) Uani 1 1 d . . . . .
O3 O 0.16516(15) 0.22209(13) 0.58123(14) 0.0225(4) Uani 1 1 d . . . . .
O4 O 0.19112(16) 0.38853(13) 0.49942(14) 0.0246(4) Uani 1 1 d . . . . .
O5 O 0.07520(17) 0.21015(14) 0.25555(15) 0.0287(5) Uani 1 1 d . . . . .
O6 O 0.03501(17) 0.37910(14) 0.32084(15) 0.0269(4) Uani 1 1 d . . . . .
N1 N 0.2753(2) 0.30701(18) 0.34948(19) 0.0287(6) Uani 1 1 d . . . . .
N2 N 0.4681(3) 0.3355(2) 0.2959(2) 0.0496(8) Uani 1 1 d . . . . .
N3 N -0.03393(18) 0.30465(15) 0.49864(17) 0.0220(5) Uani 1 1 d . . . . .
N4 N -0.01415(18) 0.14351(15) 0.41519(16) 0.0194(5) Uani 1 1 d . . . . .
C1 C 0.3417(3) 0.2389(2) 0.3458(2) 0.0316(7) Uani 1 1 d . . . . .
C2 C 0.4376(3) 0.2539(3) 0.3181(3) 0.0427(9) Uani 1 1 d . . . . .
H2A H 0.482951 0.204347 0.314755 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4008(4) 0.4015(3) 0.2995(3) 0.0507(11) Uani 1 1 d . . . . .
H3A H 0.4196 0.460656 0.283923 0.061 Uiso 1 1 calc R U . . .
C4 C 0.3029(3) 0.3878(2) 0.3255(3) 0.0415(8) Uani 1 1 d . . . . .
H4A H 0.256213 0.43696 0.325859 0.05 Uiso 1 1 calc R U . . .
C5 C 0.3060(3) 0.1473(2) 0.3745(2) 0.0344(7) Uani 1 1 d . . . . .
C6 C 0.2280(3) 0.2029(2) 0.7555(2) 0.0319(7) Uani 1 1 d . . . . .
H6A H 0.276134 0.234247 0.810057 0.048 Uiso 1 1 calc R U . . .
H6B H 0.259055 0.145118 0.743145 0.048 Uiso 1 1 calc R U . . .
H6C H 0.159818 0.192782 0.774223 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2110(2) 0.25938(19) 0.6614(2) 0.0209(5) Uani 1 1 d . . . . .
C8 C 0.2475(2) 0.3485(2) 0.6694(2) 0.0259(6) Uani 1 1 d . . . . .
H8A H 0.280333 0.370143 0.734103 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2386(2) 0.40659(19) 0.5889(2) 0.0227(6) Uani 1 1 d . . . . .
C10 C 0.2880(3) 0.4988(2) 0.6053(2) 0.0369(8) Uani 1 1 d . . . . .
H10A H 0.337227 0.500789 0.670817 0.055 Uiso 1 1 calc R U . . .
H10B H 0.232227 0.543728 0.60322 0.055 Uiso 1 1 calc R U . . .
H10C H 0.326649 0.511558 0.552449 0.055 Uiso 1 1 calc R U . . .
C11 C 0.0017(3) 0.1708(3) 0.0877(2) 0.0389(8) Uani 1 1 d . . . . .
H11A H -0.068496 0.180453 0.044485 0.058 Uiso 1 1 calc R U . . .
H11B H 0.006286 0.109565 0.114302 0.058 Uiso 1 1 calc R U . . .
H11C H 0.056279 0.179578 0.048549 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0189(2) 0.2369(2) 0.1733(2) 0.0268(6) Uani 1 1 d . . . . .
C13 C -0.0263(2) 0.3219(2) 0.1577(2) 0.0325(7) Uani 1 1 d . . . . .
H13A H -0.067731 0.33518 0.092983 0.039 Uiso 1 1 calc R U . . .
C14 C -0.0148(2) 0.3890(2) 0.2305(2) 0.0251(6) Uani 1 1 d . . . . .
C15 C -0.0626(3) 0.4798(2) 0.2026(3) 0.0362(8) Uani 1 1 d . . . . .
H15A H -0.113841 0.475807 0.138392 0.054 Uiso 1 1 calc R U . . .
H15B H -0.006495 0.522364 0.196651 0.054 Uiso 1 1 calc R U . . .
H15C H -0.098765 0.500447 0.254695 0.054 Uiso 1 1 calc R U . . .
C16 C -0.0421(2) 0.38346(19) 0.5418(2) 0.0272(6) Uani 1 1 d . . . . .
H16A H 0.006955 0.429325 0.534993 0.033 Uiso 1 1 calc R U . . .
C17 C -0.1194(3) 0.4024(2) 0.5969(2) 0.0315(7) Uani 1 1 d . . . . .
H17A H -0.122028 0.459662 0.626793 0.038 Uiso 1 1 calc R U . . .
C18 C -0.1905(2) 0.3376(2) 0.6070(2) 0.0295(7) Uani 1 1 d . . . . .
H18A H -0.243872 0.349666 0.643468 0.035 Uiso 1 1 calc R U . . .
C19 C -0.1850(2) 0.25259(19) 0.5633(2) 0.0247(6) Uani 1 1 d . . . . .
C20 C -0.2549(2) 0.1798(2) 0.5718(2) 0.0296(7) Uani 1 1 d . . . . .
H20A H -0.309337 0.188551 0.607864 0.036 Uiso 1 1 calc R U . . .
C21 C -0.2456(2) 0.0990(2) 0.5297(2) 0.0278(6) Uani 1 1 d . . . . .
H21A H -0.292761 0.051791 0.53711 0.033 Uiso 1 1 calc R U . . .
C22 C -0.1649(2) 0.08394(19) 0.4742(2) 0.0217(6) Uani 1 1 d . . . . .
C23 C -0.1505(2) 0.00050(19) 0.4295(2) 0.0231(6) Uani 1 1 d . . . . .
H23A H -0.195661 -0.048738 0.434973 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0707(2) -0.00849(19) 0.3783(2) 0.0230(6) Uani 1 1 d . . . . .
H24A H -0.060939 -0.063597 0.346536 0.028 Uiso 1 1 calc R U . . .
C25 C -0.0038(2) 0.06450(18) 0.3734(2) 0.0221(6) Uani 1 1 d . . . . .
H25A H 0.051812 0.057124 0.338491 0.027 Uiso 1 1 calc R U . . .
C26 C -0.0940(2) 0.15356(18) 0.46455(19) 0.0188(5) Uani 1 1 d . . . . .
C27 C -0.1045(2) 0.23958(18) 0.5098(2) 0.0204(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Yb1 O6 2.252(2) . ?
Yb1 O4 2.2552(19) . ?
Yb1 O1 2.270(2) . ?
Yb1 O3 2.2923(19) . ?
Yb1 O5 2.305(2) . ?
Yb1 N4 2.478(2) . ?
Yb1 N1 2.502(2) . ?
Yb1 N3 2.505(2) . ?
Yb1 C5 3.173(3) . ?
O1 C5 1.260(4) . ?
O2 C5 1.224(4) . ?
O3 C7 1.256(3) . ?
O4 C9 1.272(3) . ?
O5 C12 1.263(4) . ?
O6 C14 1.271(3) . ?
N1 C4 1.317(4) . ?
N1 C1 1.337(4) . ?
N2 C3 1.321(6) . ?
N2 C2 1.334(5) . ?
N3 C16 1.328(4) . ?
N3 C27 1.362(4) . ?
N4 C25 1.328(3) . ?
N4 C26 1.356(4) . ?
C1 C2 1.389(5) . ?
C1 C5 1.519(5) . ?
C2 H2A 0.95 . ?
C3 C4 1.400(5) . ?
C3 H3A 0.95 . ?
C4 H4A 0.95 . ?
C6 C7 1.512(4) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C8 1.405(4) . ?
C8 C9 1.385(4) . ?
C8 H8A 0.95 . ?
C9 C10 1.511(4) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.508(4) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.392(5) . ?
C13 C14 1.395(4) . ?
C13 H13A 0.95 . ?
C14 C15 1.502(4) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.402(4) . ?
C16 H16A 0.95 . ?
C17 C18 1.360(5) . ?
C17 H17A 0.95 . ?
C18 C19 1.409(4) . ?
C18 H18A 0.95 . ?
C19 C27 1.407(4) . ?
C19 C20 1.432(4) . ?
C20 C21 1.351(4) . ?
C20 H20A 0.95 . ?
C21 C22 1.432(4) . ?
C21 H21A 0.95 . ?
C22 C26 1.409(4) . ?
C22 C23 1.414(4) . ?
C23 C24 1.371(4) . ?
C23 H23A 0.95 . ?
C24 C25 1.400(4) . ?
C24 H24A 0.95 . ?
C25 H25A 0.95 . ?
C26 C27 1.442(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Yb1 O4 77.22(7) . . ?
O6 Yb1 O1 142.80(7) . . ?
O4 Yb1 O1 114.41(8) . . ?
O6 Yb1 O3 141.11(7) . . ?
O4 Yb1 O3 75.06(7) . . ?
O1 Yb1 O3 74.61(7) . . ?
O6 Yb1 O5 74.46(7) . . ?
O4 Yb1 O5 139.05(7) . . ?
O1 Yb1 O5 75.20(8) . . ?
O3 Yb1 O5 142.32(7) . . ?
O6 Yb1 N4 108.45(7) . . ?
O4 Yb1 N4 144.95(7) . . ?
O1 Yb1 N4 82.52(8) . . ?
O3 Yb1 N4 80.98(7) . . ?
O5 Yb1 N4 73.21(7) . . ?
O6 Yb1 N1 85.33(8) . . ?
O4 Yb1 N1 71.73(8) . . ?
O1 Yb1 N1 67.22(8) . . ?
O3 Yb1 N1 110.74(8) . . ?
O5 Yb1 N1 77.01(8) . . ?
N4 Yb1 N1 141.95(8) . . ?
O6 Yb1 N3 77.20(8) . . ?
O4 Yb1 N3 83.07(7) . . ?
O1 Yb1 N3 137.11(7) . . ?
O3 Yb1 N3 72.88(7) . . ?
O5 Yb1 N3 117.96(8) . . ?
N4 Yb1 N3 65.46(8) . . ?
N1 Yb1 N3 152.00(8) . . ?
O6 Yb1 C5 126.32(8) . . ?
O4 Yb1 C5 106.09(8) . . ?
O1 Yb1 C5 18.83(8) . . ?
O3 Yb1 C5 87.63(8) . . ?
O5 Yb1 C5 69.72(8) . . ?
N4 Yb1 C5 97.97(8) . . ?
N1 Yb1 C5 48.85(9) . . ?
N3 Yb1 C5 155.78(8) . . ?
C5 O1 Yb1 125.6(2) . . ?
C7 O3 Yb1 134.96(18) . . ?
C9 O4 Yb1 135.92(18) . . ?
C12 O5 Yb1 134.8(2) . . ?
C14 O6 Yb1 136.6(2) . . ?
C4 N1 C1 118.3(3) . . ?
C4 N1 Yb1 127.1(2) . . ?
C1 N1 Yb1 114.3(2) . . ?
C3 N2 C2 116.2(3) . . ?
C16 N3 C27 117.5(3) . . ?
C16 N3 Yb1 123.0(2) . . ?
C27 N3 Yb1 119.09(18) . . ?
C25 N4 C26 118.0(2) . . ?
C25 N4 Yb1 121.69(19) . . ?
C26 N4 Yb1 120.13(17) . . ?
N1 C1 C2 120.3(3) . . ?
N1 C1 C5 116.1(3) . . ?
C2 C1 C5 123.6(3) . . ?
N2 C2 C1 122.3(4) . . ?
N2 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
N2 C3 C4 122.6(4) . . ?
N2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
N1 C4 C3 120.3(4) . . ?
N1 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
O2 C5 O1 127.2(3) . . ?
O2 C5 C1 118.2(3) . . ?
O1 C5 C1 114.6(3) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 125.0(3) . . ?
O3 C7 C6 116.7(3) . . ?
C8 C7 C6 118.3(3) . . ?
C9 C8 C7 124.0(3) . . ?
C9 C8 H8A 118 . . ?
C7 C8 H8A 118 . . ?
O4 C9 C8 124.8(3) . . ?
O4 C9 C10 115.8(3) . . ?
C8 C9 C10 119.4(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 C13 124.4(3) . . ?
O5 C12 C11 116.3(3) . . ?
C13 C12 C11 119.2(3) . . ?
C12 C13 C14 124.5(3) . . ?
C12 C13 H13A 117.7 . . ?
C14 C13 H13A 117.7 . . ?
O6 C14 C13 124.2(3) . . ?
O6 C14 C15 116.4(3) . . ?
C13 C14 C15 119.4(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 123.3(3) . . ?
N3 C16 H16A 118.3 . . ?
C17 C16 H16A 118.3 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18A 120 . . ?
C19 C18 H18A 120 . . ?
C27 C19 C18 117.0(3) . . ?
C27 C19 C20 119.1(3) . . ?
C18 C19 C20 123.8(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C26 C22 C23 117.3(3) . . ?
C26 C22 C21 119.7(3) . . ?
C23 C22 C21 122.9(3) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
N4 C25 C24 123.3(3) . . ?
N4 C25 H25A 118.4 . . ?
C24 C25 H25A 118.4 . . ?
N4 C26 C22 122.9(2) . . ?
N4 C26 C27 117.6(2) . . ?
C22 C26 C27 119.5(3) . . ?
N3 C27 C19 123.2(3) . . ?
N3 C27 C26 117.3(3) . . ?
C19 C27 C26 119.6(3) . . ?



# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2365588'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_date             2021-01-02T11:56:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C27 H25 Er N4 O6'
_chemical_formula_sum            'C27 H25 Er N4 O6'
_chemical_formula_weight         668.77

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   12.9232(5)
_cell_length_b                   14.8811(6)
_cell_length_c                   13.7088(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.2980(12)
_cell_angle_gamma                90
_cell_volume                     2575.86(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      31.45

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             1324
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71080   12.924   14.880   13.712   90.004  102.309   89.990
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.1815
_exptl_absorpt_correction_T_max  0.2671
_shelx_estimated_absorpt_T_min   0.62
_shelx_estimated_absorpt_T_max   0.778

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_number            35036
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             7219
_reflns_number_gt                6017
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7219
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.343
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.106

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.11558(2) 0.26638(2) 0.41698(2) 0.01948(4) Uani 1 1 d . . . . .
O1 O 0.23009(17) 0.14890(15) 0.41717(16) 0.0286(5) Uani 1 1 d . . . . .
O2 O 0.3535(3) 0.0814(2) 0.3523(3) 0.0708(10) Uani 1 1 d . . . . .
O3 O 0.16576(16) 0.22286(13) 0.58302(14) 0.0237(4) Uani 1 1 d . . . . .
O4 O 0.19133(17) 0.39014(14) 0.50010(14) 0.0255(4) Uani 1 1 d . . . . .
O5 O 0.07414(18) 0.21026(15) 0.25445(15) 0.0302(5) Uani 1 1 d . . . . .
O6 O 0.03359(18) 0.38069(14) 0.32003(15) 0.0294(5) Uani 1 1 d . . . . .
N1 N 0.2760(2) 0.30767(19) 0.34953(18) 0.0294(6) Uani 1 1 d . . . . .
N2 N 0.4684(3) 0.3363(3) 0.2952(3) 0.0519(9) Uani 1 1 d . . . . .
N3 N -0.03562(19) 0.30431(17) 0.49972(17) 0.0230(5) Uani 1 1 d . . . . .
N4 N -0.01578(19) 0.14327(16) 0.41561(17) 0.0202(5) Uani 1 1 d . . . . .
C1 C 0.3421(3) 0.2396(2) 0.3457(2) 0.0319(7) Uani 1 1 d . . . . .
C2 C 0.4383(3) 0.2547(3) 0.3176(3) 0.0440(9) Uani 1 1 d . . . . .
H2A H 0.483733 0.205137 0.314316 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4012(4) 0.4025(3) 0.2993(3) 0.0516(11) Uani 1 1 d . . . . .
H3A H 0.419912 0.46171 0.283689 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3043(3) 0.3888(3) 0.3254(3) 0.0425(9) Uani 1 1 d . . . . .
H4A H 0.257783 0.438186 0.325985 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3067(3) 0.1479(2) 0.3736(3) 0.0348(8) Uani 1 1 d . . . . .
C6 C 0.2289(3) 0.2049(2) 0.7564(2) 0.0329(7) Uani 1 1 d . . . . .
H6A H 0.275895 0.236947 0.81081 0.049 Uiso 1 1 calc R U . . .
H6B H 0.26125 0.147454 0.744558 0.049 Uiso 1 1 calc R U . . .
H6C H 0.160721 0.19367 0.774746 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2114(2) 0.2612(2) 0.6625(2) 0.0225(6) Uani 1 1 d . . . . .
C8 C 0.2481(3) 0.3501(2) 0.6694(2) 0.0272(6) Uani 1 1 d . . . . .
H8A H 0.281349 0.371894 0.733537 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2392(2) 0.4086(2) 0.5893(2) 0.0235(6) Uani 1 1 d . . . . .
C10 C 0.2886(3) 0.5007(2) 0.6052(3) 0.0382(8) Uani 1 1 d . . . . .
H10A H 0.338237 0.502686 0.670094 0.057 Uiso 1 1 calc R U . . .
H10B H 0.232917 0.545764 0.603881 0.057 Uiso 1 1 calc R U . . .
H10C H 0.326528 0.513658 0.552116 0.057 Uiso 1 1 calc R U . . .
C11 C 0.0011(3) 0.1718(3) 0.0870(2) 0.0392(8) Uani 1 1 d . . . . .
H11A H -0.069868 0.180157 0.045308 0.059 Uiso 1 1 calc R U . . .
H11B H 0.008182 0.110305 0.11304 0.059 Uiso 1 1 calc R U . . .
H11C H 0.054285 0.182484 0.046894 0.059 Uiso 1 1 calc R U . . .
C12 C 0.0178(2) 0.2377(2) 0.1732(2) 0.0281(6) Uani 1 1 d . . . . .
C13 C -0.0267(3) 0.3228(2) 0.1575(2) 0.0332(7) Uani 1 1 d . . . . .
H13A H -0.067318 0.336334 0.092857 0.04 Uiso 1 1 calc R U . . .
C14 C -0.0158(2) 0.3897(2) 0.2299(2) 0.0269(7) Uani 1 1 d . . . . .
C15 C -0.0642(3) 0.4808(2) 0.2019(3) 0.0370(8) Uani 1 1 d . . . . .
H15A H -0.111044 0.477648 0.135649 0.055 Uiso 1 1 calc R U . . .
H15B H -0.007874 0.524682 0.200986 0.055 Uiso 1 1 calc R U . . .
H15C H -0.105123 0.49928 0.251059 0.055 Uiso 1 1 calc R U . . .
C16 C -0.0436(3) 0.3829(2) 0.5431(2) 0.0277(7) Uani 1 1 d . . . . .
H16A H 0.005469 0.428844 0.536334 0.033 Uiso 1 1 calc R U . . .
C17 C -0.1208(3) 0.4019(2) 0.5987(2) 0.0316(7) Uani 1 1 d . . . . .
H17A H -0.123426 0.459115 0.628816 0.038 Uiso 1 1 calc R U . . .
C18 C -0.1918(3) 0.3364(2) 0.6083(2) 0.0302(7) Uani 1 1 d . . . . .
H18A H -0.244751 0.347979 0.645185 0.036 Uiso 1 1 calc R U . . .
C19 C -0.1868(2) 0.2520(2) 0.5639(2) 0.0250(6) Uani 1 1 d . . . . .
C20 C -0.2563(2) 0.1782(2) 0.5723(2) 0.0298(7) Uani 1 1 d . . . . .
H20A H -0.310779 0.186622 0.608295 0.036 Uiso 1 1 calc R U . . .
C21 C -0.2463(2) 0.0977(2) 0.5308(2) 0.0288(7) Uani 1 1 d . . . . .
H21A H -0.292894 0.050163 0.538625 0.035 Uiso 1 1 calc R U . . .
C22 C -0.1657(2) 0.0829(2) 0.4747(2) 0.0227(6) Uani 1 1 d . . . . .
C23 C -0.1517(2) -0.0004(2) 0.4301(2) 0.0241(6) Uani 1 1 d . . . . .
H23A H -0.196778 -0.049701 0.435484 0.029 Uiso 1 1 calc R U . . .
C24 C -0.0717(2) -0.0091(2) 0.3788(2) 0.0241(6) Uani 1 1 d . . . . .
H24A H -0.061704 -0.064105 0.346923 0.029 Uiso 1 1 calc R U . . .
C25 C -0.0051(2) 0.0642(2) 0.3742(2) 0.0233(6) Uani 1 1 d . . . . .
H25A H 0.050626 0.05699 0.339491 0.028 Uiso 1 1 calc R U . . .
C26 C -0.0955(2) 0.15293(19) 0.4652(2) 0.0203(6) Uani 1 1 d . . . . .
C27 C -0.1061(2) 0.2388(2) 0.5104(2) 0.0204(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Er1 O4 2.274(2) . ?
Er1 O6 2.277(2) . ?
Er1 O1 2.290(2) . ?
Er1 O3 2.3221(19) . ?
Er1 O5 2.333(2) . ?
Er1 N4 2.495(2) . ?
Er1 N1 2.519(3) . ?
Er1 N3 2.523(2) . ?
O1 C5 1.261(4) . ?
O2 C5 1.226(4) . ?
O3 C7 1.260(3) . ?
O4 C9 1.277(3) . ?
O5 C12 1.261(4) . ?
O6 C14 1.272(4) . ?
N1 C4 1.324(4) . ?
N1 C1 1.333(4) . ?
N2 C3 1.322(6) . ?
N2 C2 1.330(5) . ?
N3 C16 1.326(4) . ?
N3 C27 1.363(4) . ?
N4 C25 1.326(4) . ?
N4 C26 1.358(4) . ?
C1 C2 1.396(5) . ?
C1 C5 1.515(5) . ?
C2 H2A 0.95 . ?
C3 C4 1.390(5) . ?
C3 H3A 0.95 . ?
C4 H4A 0.95 . ?
C6 C7 1.512(4) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C8 1.402(4) . ?
C8 C9 1.386(4) . ?
C8 H8A 0.95 . ?
C9 C10 1.509(4) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.515(4) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.390(5) . ?
C13 C14 1.391(5) . ?
C13 H13A 0.95 . ?
C14 C15 1.508(5) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.407(4) . ?
C16 H16A 0.95 . ?
C17 C18 1.364(5) . ?
C17 H17A 0.95 . ?
C18 C19 1.403(4) . ?
C18 H18A 0.95 . ?
C19 C27 1.411(4) . ?
C19 C20 1.438(4) . ?
C20 C21 1.345(5) . ?
C20 H20A 0.95 . ?
C21 C22 1.437(4) . ?
C21 H21A 0.95 . ?
C22 C26 1.405(4) . ?
C22 C23 1.411(4) . ?
C23 C24 1.375(4) . ?
C23 H23A 0.95 . ?
C24 C25 1.398(4) . ?
C24 H24A 0.95 . ?
C25 H25A 0.95 . ?
C26 C27 1.440(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Er1 O6 77.56(7) . . ?
O4 Er1 O1 114.11(8) . . ?
O6 Er1 O1 142.31(8) . . ?
O4 Er1 O3 74.59(7) . . ?
O6 Er1 O3 141.14(7) . . ?
O1 Er1 O3 74.96(7) . . ?
O4 Er1 O5 139.04(8) . . ?
O6 Er1 O5 74.11(8) . . ?
O1 Er1 O5 75.20(8) . . ?
O3 Er1 O5 142.74(7) . . ?
O4 Er1 N4 144.87(7) . . ?
O6 Er1 N4 108.24(8) . . ?
O1 Er1 N4 82.99(8) . . ?
O3 Er1 N4 81.38(7) . . ?
O5 Er1 N4 73.29(8) . . ?
O4 Er1 N1 71.72(8) . . ?
O6 Er1 N1 85.44(9) . . ?
O1 Er1 N1 66.71(8) . . ?
O3 Er1 N1 110.36(8) . . ?
O5 Er1 N1 77.07(8) . . ?
N4 Er1 N1 142.01(8) . . ?
O4 Er1 N3 83.43(8) . . ?
O6 Er1 N3 77.68(8) . . ?
O1 Er1 N3 137.08(8) . . ?
O3 Er1 N3 72.73(7) . . ?
O5 Er1 N3 117.85(8) . . ?
N4 Er1 N3 64.97(8) . . ?
N1 Er1 N3 152.49(8) . . ?
C5 O1 Er1 125.5(2) . . ?
C7 O3 Er1 134.71(19) . . ?
C9 O4 Er1 136.27(19) . . ?
C12 O5 Er1 134.4(2) . . ?
C14 O6 Er1 136.1(2) . . ?
C4 N1 C1 118.0(3) . . ?
C4 N1 Er1 127.3(2) . . ?
C1 N1 Er1 114.4(2) . . ?
C3 N2 C2 116.3(3) . . ?
C16 N3 C27 117.7(3) . . ?
C16 N3 Er1 122.7(2) . . ?
C27 N3 Er1 119.19(19) . . ?
C25 N4 C26 117.9(2) . . ?
C25 N4 Er1 121.46(19) . . ?
C26 N4 Er1 120.41(18) . . ?
N1 C1 C2 120.3(3) . . ?
N1 C1 C5 116.4(3) . . ?
C2 C1 C5 123.3(3) . . ?
N2 C2 C1 122.1(4) . . ?
N2 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
N2 C3 C4 122.5(4) . . ?
N2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
N1 C4 C3 120.7(4) . . ?
N1 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
O2 C5 O1 126.8(3) . . ?
O2 C5 C1 118.4(3) . . ?
O1 C5 C1 114.7(3) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 125.0(3) . . ?
O3 C7 C6 116.3(3) . . ?
C8 C7 C6 118.6(3) . . ?
C9 C8 C7 124.7(3) . . ?
C9 C8 H8A 117.6 . . ?
C7 C8 H8A 117.6 . . ?
O4 C9 C8 124.4(3) . . ?
O4 C9 C10 116.0(3) . . ?
C8 C9 C10 119.6(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 C13 125.0(3) . . ?
O5 C12 C11 116.1(3) . . ?
C13 C12 C11 118.9(3) . . ?
C12 C13 C14 124.5(3) . . ?
C12 C13 H13A 117.8 . . ?
C14 C13 H13A 117.8 . . ?
O6 C14 C13 124.9(3) . . ?
O6 C14 C15 115.9(3) . . ?
C13 C14 C15 119.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 123.5(3) . . ?
N3 C16 H16A 118.3 . . ?
C17 C16 H16A 118.3 . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C18 C19 C27 117.2(3) . . ?
C18 C19 C20 124.2(3) . . ?
C27 C19 C20 118.6(3) . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20A 119 . . ?
C19 C20 H20A 119 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C26 C22 C23 117.8(3) . . ?
C26 C22 C21 119.4(3) . . ?
C23 C22 C21 122.7(3) . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
N4 C25 C24 123.4(3) . . ?
N4 C25 H25A 118.3 . . ?
C24 C25 H25A 118.3 . . ?
N4 C26 C22 122.8(3) . . ?
N4 C26 C27 117.5(3) . . ?
C22 C26 C27 119.7(3) . . ?
N3 C27 C19 122.8(3) . . ?
N3 C27 C26 117.5(3) . . ?
C19 C27 C26 119.7(3) . . ?



# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2365589'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_date             2021-02-06T19:48:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C27 H25 N4 O6 Tm'
_chemical_formula_sum            'C27 H25 N4 O6 Tm'
_chemical_formula_weight         670.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   12.8785(6)
_cell_length_b                   14.8515(6)
_cell_length_c                   13.6469(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.2770(10)
_cell_angle_gamma                90
_cell_volume                     2550.48(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9745
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      33.98

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             1328
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71067   12.886   14.860   13.657   90.006  102.261   90.011
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.5185
_exptl_absorpt_correction_T_max  0.7468
_shelx_estimated_absorpt_T_min   0.539
_shelx_estimated_absorpt_T_max   0.677

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.025
_diffrn_reflns_number            46111
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         34.36
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.9
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.9
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.9
_reflns_Friedel_coverage         0
_reflns_number_total             9636
_reflns_number_gt                8389
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9636
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0465
_refine_ls_wR_factor_gt          0.0444
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.11511(2) 0.26615(2) 0.41657(2) 0.01566(2) Uani 1 1 d . . . . .
O1 O 0.22804(9) 0.14860(8) 0.41615(8) 0.0230(2) Uani 1 1 d . . . . .
O2 O 0.35216(15) 0.08057(11) 0.35087(15) 0.0575(5) Uani 1 1 d . . . . .
O3 O 0.16455(9) 0.22219(7) 0.58179(8) 0.0193(2) Uani 1 1 d . . . . .
O4 O 0.19026(9) 0.38965(7) 0.49980(8) 0.0217(2) Uani 1 1 d . . . . .
O5 O 0.07379(10) 0.21036(8) 0.25426(8) 0.0249(2) Uani 1 1 d . . . . .
O6 O 0.03446(9) 0.38081(8) 0.32034(8) 0.0239(2) Uani 1 1 d . . . . .
N1 N 0.27500(12) 0.30731(10) 0.34921(10) 0.0250(3) Uani 1 1 d . . . . .
N2 N 0.46926(15) 0.33621(13) 0.29587(14) 0.0431(4) Uani 1 1 d . . . . .
N3 N -0.03559(10) 0.30459(8) 0.49937(9) 0.0186(2) Uani 1 1 d . . . . .
N4 N -0.01562(10) 0.14328(8) 0.41550(9) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.34146(14) 0.23910(12) 0.34485(13) 0.0255(3) Uani 1 1 d . . . . .
C2 C 0.43873(17) 0.25434(14) 0.31750(16) 0.0359(4) Uani 1 1 d . . . . .
H2A H 0.484376 0.204676 0.314287 0.043 Uiso 1 1 calc R U . . .
C3 C 0.40172(19) 0.40280(14) 0.29965(16) 0.0416(5) Uani 1 1 d . . . . .
H3A H 0.420766 0.462108 0.284192 0.05 Uiso 1 1 calc R U . . .
C4 C 0.30404(17) 0.38920(13) 0.32536(15) 0.0342(4) Uani 1 1 d . . . . .
H4A H 0.257553 0.438775 0.325931 0.041 Uiso 1 1 calc R U . . .
C5 C 0.30569(14) 0.14705(12) 0.37254(13) 0.0276(3) Uani 1 1 d . . . . .
C6 C 0.22880(15) 0.20313(13) 0.75570(12) 0.0296(4) Uani 1 1 d . . . . .
H6A H 0.276994 0.234702 0.810104 0.044 Uiso 1 1 calc R U . . .
H6B H 0.260316 0.145377 0.742997 0.044 Uiso 1 1 calc R U . . .
H6C H 0.160718 0.192445 0.774907 0.044 Uiso 1 1 calc R U . . .
C7 C 0.21090(13) 0.25985(11) 0.66198(12) 0.0199(3) Uani 1 1 d . . . . .
C8 C 0.24749(13) 0.34904(11) 0.66978(12) 0.0238(3) Uani 1 1 d . . . . .
H8A H 0.280646 0.370678 0.734372 0.029 Uiso 1 1 calc R U . . .
C9 C 0.23840(12) 0.40781(10) 0.58917(11) 0.0205(3) Uani 1 1 d . . . . .
C10 C 0.28787(16) 0.50003(12) 0.60531(14) 0.0337(4) Uani 1 1 d . . . . .
H10A H 0.33659 0.502283 0.671055 0.051 Uiso 1 1 calc R U . . .
H10B H 0.231954 0.545283 0.602601 0.051 Uiso 1 1 calc R U . . .
H10C H 0.327253 0.512495 0.552759 0.051 Uiso 1 1 calc R U . . .
C11 C -0.00117(15) 0.17155(14) 0.08638(13) 0.0336(4) Uani 1 1 d . . . . .
H11A H -0.072614 0.180145 0.045038 0.05 Uiso 1 1 calc R U . . .
H11B H 0.005759 0.109924 0.112619 0.05 Uiso 1 1 calc R U . . .
H11C H 0.051738 0.18184 0.0455 0.05 Uiso 1 1 calc R U . . .
C12 C 0.01680(13) 0.23768(12) 0.17295(12) 0.0234(3) Uani 1 1 d . . . . .
C13 C -0.02811(14) 0.32339(13) 0.15693(13) 0.0288(3) Uani 1 1 d . . . . .
H13A H -0.069557 0.336918 0.092325 0.035 Uiso 1 1 calc R U . . .
C14 C -0.01570(12) 0.39034(11) 0.23021(12) 0.0230(3) Uani 1 1 d . . . . .
C15 C -0.06362(14) 0.48155(12) 0.20223(14) 0.0316(4) Uani 1 1 d . . . . .
H15A H -0.112497 0.478055 0.136648 0.047 Uiso 1 1 calc R U . . .
H15B H -0.007008 0.524842 0.199011 0.047 Uiso 1 1 calc R U . . .
H15C H -0.102573 0.501203 0.252803 0.047 Uiso 1 1 calc R U . . .
C16 C -0.04368(13) 0.38367(11) 0.54300(12) 0.0236(3) Uani 1 1 d . . . . .
H16A H 0.005547 0.429677 0.5362 0.028 Uiso 1 1 calc R U . . .
C17 C -0.12080(13) 0.40260(12) 0.59829(13) 0.0270(3) Uani 1 1 d . . . . .
H17A H -0.123124 0.459941 0.628591 0.032 Uiso 1 1 calc R U . . .
C18 C -0.19285(13) 0.33740(11) 0.60815(12) 0.0256(3) Uani 1 1 d . . . . .
H18A H -0.246403 0.349299 0.644732 0.031 Uiso 1 1 calc R U . . .
C19 C -0.18709(13) 0.25240(11) 0.56364(12) 0.0212(3) Uani 1 1 d . . . . .
C20 C -0.25726(13) 0.17909(11) 0.57279(12) 0.0248(3) Uani 1 1 d . . . . .
H20A H -0.311853 0.187873 0.608947 0.03 Uiso 1 1 calc R U . . .
C21 C -0.24720(12) 0.09792(11) 0.53103(12) 0.0231(3) Uani 1 1 d . . . . .
H21A H -0.294044 0.05033 0.538903 0.028 Uiso 1 1 calc R U . . .
C22 C -0.16630(11) 0.08300(10) 0.47485(11) 0.0183(3) Uani 1 1 d . . . . .
C23 C -0.15217(12) -0.00050(10) 0.43018(11) 0.0195(3) Uani 1 1 d . . . . .
H23A H -0.197511 -0.049874 0.435578 0.023 Uiso 1 1 calc R U . . .
C24 C -0.07196(12) -0.00939(10) 0.37877(11) 0.0190(3) Uani 1 1 d . . . . .
H24A H -0.061987 -0.064656 0.346952 0.023 Uiso 1 1 calc R U . . .
C25 C -0.00504(12) 0.06400(10) 0.37384(11) 0.0194(3) Uani 1 1 d . . . . .
H25A H 0.050805 0.056669 0.338882 0.023 Uiso 1 1 calc R U . . .
C26 C -0.09572(11) 0.15305(9) 0.46507(10) 0.0157(2) Uani 1 1 d . . . . .
C27 C -0.10611(12) 0.23910(10) 0.51056(11) 0.0170(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.2634(11) . ?
Tm1 O4 2.2635(11) . ?
Tm1 O1 2.2730(11) . ?
Tm1 O3 2.3033(11) . ?
Tm1 O5 2.3183(11) . ?
Tm1 N4 2.4808(12) . ?
Tm1 N1 2.5028(14) . ?
Tm1 N3 2.5104(13) . ?
O1 C5 1.268(2) . ?
O2 C5 1.223(2) . ?
O3 C7 1.2605(19) . ?
O4 C9 1.2741(18) . ?
O5 C12 1.260(2) . ?
O6 C14 1.2698(19) . ?
N1 C4 1.333(2) . ?
N1 C1 1.336(2) . ?
N2 C3 1.325(3) . ?
N2 C2 1.330(3) . ?
N3 C16 1.331(2) . ?
N3 C27 1.3613(19) . ?
N4 C25 1.3271(19) . ?
N4 C26 1.3563(18) . ?
C1 C2 1.399(3) . ?
C1 C5 1.516(2) . ?
C2 H2A 0.95 . ?
C3 C4 1.391(3) . ?
C3 H3A 0.95 . ?
C4 H4A 0.95 . ?
C6 C7 1.508(2) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C8 1.402(2) . ?
C8 C9 1.390(2) . ?
C8 H8A 0.95 . ?
C9 C10 1.507(2) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.516(2) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.396(3) . ?
C13 C14 1.395(2) . ?
C13 H13A 0.95 . ?
C14 C15 1.504(2) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.398(2) . ?
C16 H16A 0.95 . ?
C17 C18 1.367(3) . ?
C17 H17A 0.95 . ?
C18 C19 1.410(2) . ?
C18 H18A 0.95 . ?
C19 C27 1.405(2) . ?
C19 C20 1.437(2) . ?
C20 C21 1.351(2) . ?
C20 H20A 0.95 . ?
C21 C22 1.436(2) . ?
C21 H21A 0.95 . ?
C22 C26 1.406(2) . ?
C22 C23 1.411(2) . ?
C23 C24 1.373(2) . ?
C23 H23A 0.95 . ?
C24 C25 1.400(2) . ?
C24 H24A 0.95 . ?
C25 H25A 0.95 . ?
C26 C27 1.439(2) . ?

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 O4 77.06(4) . . ?
O6 Tm1 O1 142.31(4) . . ?
O4 Tm1 O1 114.71(4) . . ?
O6 Tm1 O3 141.12(4) . . ?
O4 Tm1 O3 74.85(4) . . ?
O1 Tm1 O3 74.98(4) . . ?
O6 Tm1 O5 74.38(4) . . ?
O4 Tm1 O5 139.10(4) . . ?
O1 Tm1 O5 74.94(4) . . ?
O3 Tm1 O5 142.52(4) . . ?
O6 Tm1 N4 108.84(4) . . ?
O4 Tm1 N4 144.71(4) . . ?
O1 Tm1 N4 82.46(4) . . ?
O3 Tm1 N4 80.98(4) . . ?
O5 Tm1 N4 73.37(4) . . ?
O6 Tm1 N1 85.13(5) . . ?
O4 Tm1 N1 71.88(4) . . ?
O1 Tm1 N1 67.04(4) . . ?
O3 Tm1 N1 110.55(4) . . ?
O5 Tm1 N1 77.06(4) . . ?
N4 Tm1 N1 141.99(4) . . ?
O6 Tm1 N3 77.69(4) . . ?
O4 Tm1 N3 83.04(4) . . ?
O1 Tm1 N3 137.06(4) . . ?
O3 Tm1 N3 72.73(4) . . ?
O5 Tm1 N3 117.97(4) . . ?
N4 Tm1 N3 65.25(4) . . ?
N1 Tm1 N3 152.25(5) . . ?
C5 O1 Tm1 125.73(11) . . ?
C7 O3 Tm1 134.86(10) . . ?
C9 O4 Tm1 136.15(10) . . ?
C12 O5 Tm1 134.31(11) . . ?
C14 O6 Tm1 136.22(11) . . ?
C4 N1 C1 117.74(16) . . ?
C4 N1 Tm1 127.45(13) . . ?
C1 N1 Tm1 114.59(11) . . ?
C3 N2 C2 116.49(17) . . ?
C16 N3 C27 117.57(14) . . ?
C16 N3 Tm1 122.94(11) . . ?
C27 N3 Tm1 119.08(10) . . ?
C25 N4 C26 117.83(13) . . ?
C25 N4 Tm1 121.58(10) . . ?
C26 N4 Tm1 120.37(9) . . ?
N1 C1 C2 120.50(17) . . ?
N1 C1 C5 116.19(15) . . ?
C2 C1 C5 123.30(17) . . ?
N2 C2 C1 122.0(2) . . ?
N2 C2 H2A 119 . . ?
C1 C2 H2A 119 . . ?
N2 C3 C4 122.54(18) . . ?
N2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
N1 C4 C3 120.66(19) . . ?
N1 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
O2 C5 O1 127.12(17) . . ?
O2 C5 C1 118.52(16) . . ?
O1 C5 C1 114.36(15) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 125.06(14) . . ?
O3 C7 C6 116.57(14) . . ?
C8 C7 C6 118.36(14) . . ?
C9 C8 C7 124.25(14) . . ?
C9 C8 H8A 117.9 . . ?
C7 C8 H8A 117.9 . . ?
O4 C9 C8 124.52(14) . . ?
O4 C9 C10 115.91(14) . . ?
C8 C9 C10 119.57(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 C13 125.15(16) . . ?
O5 C12 C11 116.20(16) . . ?
C13 C12 C11 118.63(15) . . ?
C14 C13 C12 123.86(15) . . ?
C14 C13 H13A 118.1 . . ?
C12 C13 H13A 118.1 . . ?
O6 C14 C13 124.89(16) . . ?
O6 C14 C15 116.30(16) . . ?
C13 C14 C15 118.80(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 123.46(15) . . ?
N3 C16 H16A 118.3 . . ?
C17 C16 H16A 118.3 . . ?
C18 C17 C16 119.06(15) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 119.52(15) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C27 C19 C18 117.46(15) . . ?
C27 C19 C20 119.19(14) . . ?
C18 C19 C20 123.32(15) . . ?
C21 C20 C19 121.39(15) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 120.55(15) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C26 C22 C23 117.64(13) . . ?
C26 C22 C21 119.57(14) . . ?
C23 C22 C21 122.78(14) . . ?
C24 C23 C22 119.06(14) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C23 C24 C25 119.18(14) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
N4 C25 C24 123.35(14) . . ?
N4 C25 H25A 118.3 . . ?
C24 C25 H25A 118.3 . . ?
N4 C26 C22 122.93(13) . . ?
N4 C26 C27 117.41(13) . . ?
C22 C26 C27 119.65(13) . . ?
N3 C27 C19 122.93(14) . . ?
N3 C27 C26 117.43(13) . . ?
C19 C27 C26 119.64(14) . . ?



# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
