# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_DP469-6
_database_code_depnum_ccdc_archive 'CCDC 2024826'
loop_
_audit_author_name
_audit_author_address
'Denis G. Samsonenko'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H46 N4 O12 Y2'
_chemical_formula_weight         1000.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3847(6)
_cell_length_b                   17.5470(10)
_cell_length_c                   12.2030(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.354(5)
_cell_angle_gamma                90
_cell_volume                     2163.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    129.9(3)
_cell_measurement_reflns_used    4488
_cell_measurement_theta_min      3.8630
_cell_measurement_theta_max      29.2970

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.737
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_T_min  0.92173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      129.9(3)
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_number            11750
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.287
_diffrn_reflns_theta_max         29.497
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5117
_reflns_number_gt                4462
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.6
_atom_sites_solution_secondary   difmap
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+0.2468P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5117
_refine_ls_number_parameters     280
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Y1 Y 0.48129(2) 0.43592(2) 0.36740(2) 0.00826(6) Uani 1 1 d . . . . .
C1 C 0.45654(16) 0.37838(10) 0.62334(14) 0.0116(4) Uani 1 1 d . . . . .
O1 O 0.46284(11) 0.36455(7) 0.52380(10) 0.0136(3) Uani 1 1 d . . . . .
O2 O 0.50673(12) 0.43611(7) 0.68001(10) 0.0134(3) Uani 1 1 d . . . . .
C2 C 0.37979(17) 0.32340(11) 0.68058(14) 0.0138(4) Uani 1 1 d . . . . .
H2 H 0.323172 0.354812 0.719234 0.017 Uiso 1 1 calc R U . . .
O3 O 0.15901(11) 0.15899(7) 0.88953(10) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.47041(17) 0.27488(11) 0.77132(15) 0.0176(4) Uani 1 1 d . . . . .
H3A H 0.526872 0.242029 0.735891 0.021 Uiso 1 1 calc R U . . .
H3AB H 0.528937 0.308632 0.826162 0.021 Uiso 1 1 calc R U . . .
O6 O 0.75797(11) 0.55243(7) 0.65287(10) 0.0164(3) Uani 1 1 d . . . . .
C6 C 0.20244(17) 0.22463(11) 0.65786(15) 0.0165(4) Uani 1 1 d . . . . .
H6A H 0.143336 0.191082 0.603108 0.020 Uiso 1 1 calc R U . . .
H6AB H 0.146423 0.259080 0.691305 0.020 Uiso 1 1 calc R U . . .
O5 O 0.63798(10) 0.48950(7) 0.51108(10) 0.0109(3) Uani 1 1 d . . . . .
C5 C 0.28880(16) 0.17573(11) 0.75123(14) 0.0132(4) Uani 1 1 d . . . . .
H5 H 0.338977 0.138344 0.715275 0.016 Uiso 1 1 calc R U . . .
O4 O 0.14718(12) 0.06975(7) 0.76141(10) 0.0159(3) Uani 1 1 d . . . . .
C4 C 0.38843(17) 0.22515(11) 0.83270(15) 0.0172(4) Uani 1 1 d . . . . .
H4A H 0.448514 0.191881 0.887149 0.021 Uiso 1 1 calc R U . . .
H4AB H 0.340438 0.258255 0.875589 0.021 Uiso 1 1 calc R U . . .
C8 C 0.19540(16) 0.13198(11) 0.80622(14) 0.0124(4) Uani 1 1 d . . . . .
C7 C 0.28732(17) 0.27149(11) 0.59727(15) 0.0159(4) Uani 1 1 d . . . . .
H7A H 0.229829 0.302753 0.538060 0.019 Uiso 1 1 calc R U . . .
H7AB H 0.340185 0.237102 0.560533 0.019 Uiso 1 1 calc R U . . .
C9 C 0.75099(16) 0.51127(10) 0.56849(14) 0.0112(4) Uani 1 1 d . . . . .
C10 C 0.87158(16) 0.48659(11) 0.52845(14) 0.0116(4) Uani 1 1 d . . . . .
H10 H 0.858271 0.432334 0.503313 0.014 Uiso 1 1 calc R U . . .
C11 C 0.99925(16) 0.49081(11) 0.62033(14) 0.0146(4) Uani 1 1 d . . . . .
H11A H 1.013618 0.543780 0.648422 0.018 Uiso 1 1 calc R U . . .
H11B H 0.991578 0.457710 0.684213 0.018 Uiso 1 1 calc R U . . .
C12 C 0.88315(16) 0.53484(11) 0.42605(15) 0.0138(4) Uani 1 1 d . . . . .
H12A H 0.800730 0.530030 0.366530 0.017 Uiso 1 1 calc R U . . .
H12B H 0.894260 0.589126 0.448324 0.017 Uiso 1 1 calc R U . . .
N1 N 0.38715(14) 0.31103(9) 0.27879(13) 0.0162(3) Uani 1 1 d . U . . .
C13 C 0.40635(18) 0.24743(12) 0.34116(17) 0.0210(4) Uani 1 1 d . U . . .
H13 H 0.458352 0.250540 0.416084 0.025 Uiso 1 1 calc R U . . .
C14 C 0.35399(19) 0.17726(12) 0.3016(2) 0.0274(5) Uani 1 1 d . U . . .
H14 H 0.369161 0.133423 0.348530 0.033 Uiso 1 1 calc R U . . .
C15 C 0.27954(19) 0.17268(13) 0.1928(2) 0.0307(5) Uani 1 1 d . U . . .
H15 H 0.241574 0.125543 0.163514 0.037 Uiso 1 1 calc R U . . .
C16 C 0.26077(19) 0.23712(13) 0.12710(19) 0.0284(5) Uani 1 1 d . U . . .
H16 H 0.210646 0.234627 0.051480 0.034 Uiso 1 1 calc R U . . .
C17 C 0.31543(17) 0.30614(12) 0.17161(16) 0.0192(4) Uani 1 1 d . U . . .
C18 C 0.30381(17) 0.37705(12) 0.10431(16) 0.0211(4) Uani 1 1 d . U . . .
C19 C 0.2357(2) 0.37944(15) -0.00870(18) 0.0341(6) Uani 1 1 d . U . . .
H19 H 0.187935 0.336108 -0.042905 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2382(2) 0.44454(16) -0.06966(19) 0.0420(7) Uani 1 1 d . U . . .
H20 H 0.192706 0.446679 -0.146654 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3072(2) 0.50700(15) -0.01866(19) 0.0395(6) Uani 1 1 d . U . . .
H21 H 0.312548 0.552262 -0.060109 0.047 Uiso 1 1 calc R U . . .
C22 C 0.3688(2) 0.50212(13) 0.09479(17) 0.0284(5) Uani 1 1 d . U . . .
H22 H 0.413870 0.545718 0.130841 0.034 Uiso 1 1 calc R U . . .
N2 N 0.36776(15) 0.43867(9) 0.15603(13) 0.0179(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O5 2.2995(11) . ?
Y1 O1 2.3273(12) . ?
Y1 O2 2.3293(12) 3_666 ?
Y1 O4 2.3832(12) 4_665 ?
Y1 O6 2.4479(12) 3_666 ?
Y1 O3 2.4540(12) 4_665 ?
Y1 O5 2.5089(12) 3_666 ?
Y1 N1 2.5375(16) . ?
Y1 N2 2.5770(15) . ?
Y1 C8 2.7726(17) 4_665 ?
Y1 C9 2.8568(17) 3_666 ?
Y1 Y1 3.8860(4) 3_666 ?
C1 O1 1.255(2) . ?
C1 O2 1.269(2) . ?
C1 C2 1.520(2) . ?
C2 C7 1.528(2) . ?
C2 C3 1.535(2) . ?
C2 H2 1.0000 . ?
O3 C8 1.256(2) . ?
C3 C4 1.530(3) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
O6 C9 1.246(2) . ?
C6 C7 1.517(3) . ?
C6 C5 1.538(2) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
O5 C9 1.278(2) . ?
C5 C8 1.510(2) . ?
C5 C4 1.528(2) . ?
C5 H5 1.0000 . ?
O4 C8 1.271(2) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C9 C10 1.509(2) . ?
C10 C11 1.528(2) . ?
C10 C12 1.537(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.528(2) 3_766 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N1 C13 1.340(3) . ?
N1 C17 1.350(2) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.480(3) . ?
C18 N2 1.347(2) . ?
C18 C19 1.398(3) . ?
C19 C20 1.367(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 N2 1.342(3) . ?
C22 H22 0.9500 . ?

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
O5 Y1 O1 76.85(4) . . ?
O5 Y1 O2 74.11(4) . 3_666 ?
O1 Y1 O2 137.87(4) . 3_666 ?
O5 Y1 O4 87.59(4) . 4_665 ?
O1 Y1 O4 129.00(4) . 4_665 ?
O2 Y1 O4 79.55(4) 3_666 4_665 ?
O5 Y1 O6 124.46(4) . 3_666 ?
O1 Y1 O6 81.60(4) . 3_666 ?
O2 Y1 O6 90.32(4) 3_666 3_666 ?
O4 Y1 O6 142.44(4) 4_665 3_666 ?
O5 Y1 O3 79.15(4) . 4_665 ?
O1 Y1 O3 75.34(4) . 4_665 ?
O2 Y1 O3 126.84(4) 3_666 4_665 ?
O4 Y1 O3 53.98(4) 4_665 4_665 ?
O6 Y1 O3 141.98(4) 3_666 4_665 ?
O5 Y1 O5 72.24(4) . 3_666 ?
O1 Y1 O5 69.55(4) . 3_666 ?
O2 Y1 O5 72.90(4) 3_666 3_666 ?
O4 Y1 O5 149.31(4) 4_665 3_666 ?
O6 Y1 O5 52.27(4) 3_666 3_666 ?
O3 Y1 O5 138.62(4) 4_665 3_666 ?
O5 Y1 N1 144.40(5) . . ?
O1 Y1 N1 77.77(5) . . ?
O2 Y1 N1 139.83(5) 3_666 . ?
O4 Y1 N1 89.33(5) 4_665 . ?
O6 Y1 N1 75.34(4) 3_666 . ?
O3 Y1 N1 70.54(4) 4_665 . ?
O5 Y1 N1 120.54(4) 3_666 . ?
O5 Y1 N2 146.63(5) . . ?
O1 Y1 N2 136.52(5) . . ?
O2 Y1 N2 76.80(5) 3_666 . ?
O4 Y1 N2 71.25(4) 4_665 . ?
O6 Y1 N2 71.23(4) 3_666 . ?
O3 Y1 N2 106.35(5) 4_665 . ?
O5 Y1 N2 114.06(4) 3_666 . ?
N1 Y1 N2 63.09(5) . . ?
O5 Y1 C8 84.88(5) . 4_665 ?
O1 Y1 C8 102.28(5) . 4_665 ?
O2 Y1 C8 104.78(5) 3_666 4_665 ?
O4 Y1 C8 27.22(5) 4_665 4_665 ?
O6 Y1 C8 150.12(5) 3_666 4_665 ?
O3 Y1 C8 26.94(5) 4_665 4_665 ?
O5 Y1 C8 156.84(4) 3_666 4_665 ?
N1 Y1 C8 76.59(5) . 4_665 ?
N2 Y1 C8 87.04(5) . 4_665 ?
O5 Y1 C9 98.75(5) . 3_666 ?
O1 Y1 C9 73.46(5) . 3_666 ?
O2 Y1 C9 81.50(5) 3_666 3_666 ?
O4 Y1 C9 157.53(5) 4_665 3_666 ?
O6 Y1 C9 25.72(4) 3_666 3_666 ?
O3 Y1 C9 148.33(5) 4_665 3_666 ?
O5 Y1 C9 26.57(4) 3_666 3_666 ?
N1 Y1 C9 97.48(5) . 3_666 ?
N2 Y1 C9 92.75(5) . 3_666 ?
C8 Y1 C9 173.46(5) 4_665 3_666 ?
O5 Y1 Y1 37.94(3) . 3_666 ?
O1 Y1 Y1 68.89(3) . 3_666 ?
O2 Y1 Y1 69.40(3) 3_666 3_666 ?
O4 Y1 Y1 122.03(3) 4_665 3_666 ?
O6 Y1 Y1 86.54(3) 3_666 3_666 ?
O3 Y1 Y1 111.90(3) 4_665 3_666 ?
O5 Y1 Y1 34.30(2) 3_666 3_666 ?
N1 Y1 Y1 144.02(4) . 3_666 ?
N2 Y1 Y1 139.23(4) . 3_666 ?
C8 Y1 Y1 122.74(3) 4_665 3_666 ?
C9 Y1 Y1 60.83(3) 3_666 3_666 ?
O1 C1 O2 125.12(16) . . ?
O1 C1 C2 118.17(15) . . ?
O2 C1 C2 116.69(15) . . ?
C1 O1 Y1 136.24(12) . . ?
C1 O2 Y1 132.30(11) . 3_666 ?
C1 C2 C7 112.84(15) . . ?
C1 C2 C3 112.60(14) . . ?
C7 C2 C3 109.62(15) . . ?
C1 C2 H2 107.1 . . ?
C7 C2 H2 107.1 . . ?
C3 C2 H2 107.1 . . ?
C8 O3 Y1 90.81(10) . 4_566 ?
C4 C3 C2 110.59(14) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3AB 109.5 . . ?
C2 C3 H3AB 109.5 . . ?
H3A C3 H3AB 108.1 . . ?
C9 O6 Y1 95.80(10) . 3_666 ?
C7 C6 C5 111.00(14) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6AB 109.4 . . ?
C5 C6 H6AB 109.4 . . ?
H6A C6 H6AB 108.0 . . ?
C9 O5 Y1 159.79(11) . . ?
C9 O5 Y1 92.07(10) . 3_666 ?
Y1 O5 Y1 107.75(4) . 3_666 ?
C8 C5 C4 114.02(15) . . ?
C8 C5 C6 106.75(14) . . ?
C4 C5 C6 110.90(15) . . ?
C8 C5 H5 108.3 . . ?
C4 C5 H5 108.3 . . ?
C6 C5 H5 108.3 . . ?
C8 O4 Y1 93.71(10) . 4_566 ?
C5 C4 C3 112.00(15) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4AB 109.2 . . ?
C3 C4 H4AB 109.2 . . ?
H4A C4 H4AB 107.9 . . ?
O3 C8 O4 120.66(16) . . ?
O3 C8 C5 120.79(16) . . ?
O4 C8 C5 118.37(16) . . ?
O3 C8 Y1 62.25(9) . 4_566 ?
O4 C8 Y1 59.07(9) . 4_566 ?
C5 C8 Y1 167.24(11) . 4_566 ?
C6 C7 C2 110.21(15) . . ?
C6 C7 H7A 109.6 . . ?
C2 C7 H7A 109.6 . . ?
C6 C7 H7AB 109.6 . . ?
C2 C7 H7AB 109.6 . . ?
H7A C7 H7AB 108.1 . . ?
O6 C9 O5 119.80(16) . . ?
O6 C9 C10 122.66(15) . . ?
O5 C9 C10 117.53(15) . . ?
O6 C9 Y1 58.49(9) . 3_666 ?
O5 C9 Y1 61.36(9) . 3_666 ?
C10 C9 Y1 176.48(12) . 3_666 ?
C9 C10 C11 113.13(15) . . ?
C9 C10 C12 109.38(14) . . ?
C11 C10 C12 110.64(14) . . ?
C9 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C12 C11 C10 110.27(14) 3_766 . ?
C12 C11 H11A 109.6 3_766 . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 3_766 . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C10 111.00(14) 3_766 . ?
C11 C12 H12A 109.4 3_766 . ?
C10 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 3_766 . ?
C10 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 N1 C17 118.29(17) . . ?
C13 N1 Y1 119.03(12) . . ?
C17 N1 Y1 122.66(13) . . ?
N1 C13 C14 123.17(19) . . ?
N1 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C15 C14 C13 118.4(2) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N1 C17 C16 121.1(2) . . ?
N1 C17 C18 116.11(17) . . ?
C16 C17 C18 122.72(18) . . ?
N2 C18 C19 121.4(2) . . ?
N2 C18 C17 116.52(16) . . ?
C19 C18 C17 122.03(19) . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 119.5(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 118.3(2) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
N2 C22 C21 123.1(2) . . ?
N2 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C22 N2 C18 118.13(17) . . ?
C22 N2 Y1 120.80(12) . . ?
C18 N2 Y1 121.06(13) . . ?

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.068


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_va21-3
_database_code_depnum_ccdc_archive 'CCDC 2024829'
loop_
_audit_author_name
_audit_author_address
'Denis G. Samsonenko'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49.5 H49.5 N4.5 O12.5 Y2'
_chemical_formula_weight         1085.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0046 0.0022 'Calculated with ShelXle (H\"ubschle, 2011)'
H H 0.0000 0.0000 'Calculated with ShelXle (H\"ubschle, 2011)'
N N 0.0087 0.0044 'Calculated with ShelXle (H\"ubschle, 2011)'
O O 0.0147 0.0080 'Calculated with ShelXle (H\"ubschle, 2011)'
Y Y -2.0668 0.6272 'Calculated with ShelXle (H\"ubschle, 2011)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.334(4)
_cell_length_b                   17.831(3)
_cell_length_c                   12.7530(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.75(5)
_cell_angle_gamma                90
_cell_volume                     2322.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10829
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      31.0

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.629
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?

_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79272
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_detector_area_resol_mean 12.4
_diffrn_reflns_number            26174
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.933
_diffrn_reflns_theta_max         31.017
_diffrn_reflns_theta_full        28.500
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5306
_reflns_number_gt                3475
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1127P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5306
_refine_ls_number_parameters     598
_refine_ls_number_restraints     1901
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1806
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      0.894
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Y1 Y 0.48794(4) 0.55384(2) 0.36763(4) 0.0437(2) Uani 1 1 d . . . . .
O11 O 0.5155(4) 0.4272(2) 0.3426(4) 0.0566(10) Uani 1 1 d . . . . .
C11 C 0.5636(5) 0.3723(3) 0.4004(5) 0.0557(14) Uani 1 1 d . . . . .
O12 O 0.5594(4) 0.36473(19) 0.4989(3) 0.0555(10) Uani 1 1 d . . . . .
C12 C 0.6365(5) 0.3134(3) 0.3440(6) 0.0665(18) Uani 1 1 d . . . . .
H12 H 0.688474 0.341250 0.296550 0.080 Uiso 1 1 calc R U . . .
O13 O 0.8479(4) 0.1513(2) 0.1323(4) 0.0712(13) Uani 1 1 d . . . . .
C13 C 0.5414(6) 0.2629(4) 0.2731(7) 0.083(2) Uani 1 1 d . . . . .
H13A H 0.479329 0.294243 0.225025 0.099 Uiso 1 1 calc R U . . .
H13B H 0.490289 0.232781 0.317577 0.099 Uiso 1 1 calc R U . . .
C14 C 0.6147(7) 0.2100(4) 0.2068(7) 0.088(3) Uani 1 1 d . . . . .
H14A H 0.551162 0.174838 0.166865 0.106 Uiso 1 1 calc R U . . .
H14B H 0.654362 0.239944 0.154563 0.106 Uiso 1 1 calc R U . . .
O14 O 0.8366(5) 0.0559(2) 0.2370(5) 0.0795(14) Uani 1 1 d . . . . .
C15 C 0.7189(7) 0.1663(4) 0.2730(7) 0.085(2) Uani 1 1 d . . . . .
H15 H 0.675159 0.130961 0.317488 0.102 Uiso 1 1 calc R U . . .
C16 C 0.8116(7) 0.2179(3) 0.3498(7) 0.076(2) Uani 1 1 d . . . . .
H16A H 0.874798 0.186688 0.397158 0.091 Uiso 1 1 calc R U . . .
H16B H 0.861668 0.250984 0.308274 0.091 Uiso 1 1 calc R U . . .
C17 C 0.7318(7) 0.2655(3) 0.4163(6) 0.0692(18) Uani 1 1 d . . . . .
H17A H 0.683432 0.232526 0.459350 0.083 Uiso 1 1 calc R U . . .
H17B H 0.791010 0.297859 0.465136 0.083 Uiso 1 1 calc R U . . .
C18 C 0.8057(5) 0.1179(3) 0.2068(5) 0.0477(12) Uani 1 1 d . . . . .
O21 O 0.6359(3) 0.51507(18) 0.5095(3) 0.0467(8) Uani 1 1 d . . . . .
C21 C 0.7450(4) 0.4995(3) 0.5663(5) 0.0460(11) Uani 1 1 d . . . . .
C22 C 0.8696(4) 0.5192(3) 0.5233(5) 0.0482(11) Uani 1 1 d . . . . .
H22 H 0.858283 0.569826 0.489411 0.058 Uiso 1 1 calc R U . . .
O22 O 0.7464(3) 0.4662(2) 0.6519(3) 0.0548(9) Uani 1 1 d . . . . .
C23 C 0.9891(5) 0.5215(3) 0.6095(5) 0.0547(14) Uani 1 1 d . . . . .
H23A H 0.976855 0.560773 0.661987 0.066 Uiso 1 1 calc R U . . .
H23B H 0.998798 0.472699 0.646764 0.066 Uiso 1 1 calc R U . . .
C24 C 1.1116(5) 0.5381(3) 0.5619(5) 0.0520(13) Uani 1 1 d . . . . .
H24A H 1.188574 0.537079 0.618518 0.062 Uiso 1 1 calc R U . . .
H24B H 1.105147 0.588930 0.530388 0.062 Uiso 1 1 calc R U . . .
N31 N 0.3988(19) 0.5293(7) 0.1725(15) 0.057(2) Uani 0.3333 1 d D U P A 1
N32 N 0.383(3) 0.6665(11) 0.2634(15) 0.049(2) Uani 0.3333 1 d D U P A 1
C31 C 0.414(2) 0.4631(10) 0.1238(14) 0.065(3) Uani 0.3333 1 d D U P A 1
H31 H 0.463148 0.424761 0.163778 0.077 Uiso 0.3333 1 calc R U P A 1
C32 C 0.363(2) 0.4478(11) 0.0179(13) 0.070(2) Uani 0.3333 1 d D U P A 1
H32 H 0.365336 0.399298 -0.012463 0.084 Uiso 0.3333 1 calc R U P A 1
C33 C 0.308(2) 0.5099(9) -0.0397(16) 0.070(2) Uani 0.3333 1 d D U P A 1
H33 H 0.279545 0.504146 -0.113724 0.084 Uiso 0.3333 1 calc R U P A 1
C34 C 0.292(2) 0.5798(9) 0.0063(12) 0.066(2) Uani 0.3333 1 d D U P A 1
C35 C 0.222(2) 0.6381(9) -0.0509(16) 0.066(2) Uani 0.3333 1 d D U P A 1
H35 H 0.181903 0.629754 -0.121874 0.080 Uiso 0.3333 1 calc R U P A 1
C36 C 0.213(2) 0.7085(10) -0.0042(13) 0.063(2) Uani 0.3333 1 d D U P A 1
H36 H 0.168231 0.748676 -0.043273 0.076 Uiso 0.3333 1 calc R U P A 1
C37 C 0.270(2) 0.7179(8) 0.1014(13) 0.056(2) Uani 0.3333 1 d D U P A 1
C38 C 0.268(2) 0.7888(8) 0.1476(14) 0.056(2) Uani 0.3333 1 d D U P A 1
H38 H 0.228011 0.829889 0.107625 0.067 Uiso 0.3333 1 calc R U P A 1
C39 C 0.325(2) 0.7987(11) 0.2528(14) 0.055(2) Uani 0.3333 1 d D U P A 1
H39 H 0.327416 0.846421 0.286083 0.066 Uiso 0.3333 1 calc R U P A 1
C3A C 0.379(3) 0.7351(10) 0.3072(17) 0.054(2) Uani 0.3333 1 d D U P A 1
H3A H 0.415040 0.740648 0.379868 0.065 Uiso 0.3333 1 calc R U P A 1
C3B C 0.329(2) 0.6577(7) 0.1608(14) 0.054(2) Uani 0.3333 1 d D U P A 1
C3C C 0.342(2) 0.5874(7) 0.1143(12) 0.057(2) Uani 0.3333 1 d D U P A 1
N41 N 0.4215(15) 0.5519(7) 0.1715(13) 0.056(2) Uani 0.3333 1 d D U P A 2
N42 N 0.396(3) 0.6757(11) 0.2847(14) 0.050(2) Uani 0.3333 1 d D U P A 2
C41 C 0.4433(19) 0.4896(9) 0.1154(12) 0.062(2) Uani 0.3333 1 d D U P A 2
H41 H 0.494498 0.450107 0.150267 0.074 Uiso 0.3333 1 calc R U P A 2
C42 C 0.3925(19) 0.4819(9) 0.0077(13) 0.066(2) Uani 0.3333 1 d D U P A 2
H42 H 0.401622 0.436746 -0.029992 0.079 Uiso 0.3333 1 calc R U P A 2
C43 C 0.3275(19) 0.5445(8) -0.0412(15) 0.065(2) Uani 0.3333 1 d D U P A 2
H43 H 0.295687 0.541881 -0.115050 0.078 Uiso 0.3333 1 calc R U P A 2
C44 C 0.3069(18) 0.6107(8) 0.0129(12) 0.0627(19) Uani 0.3333 1 d D U P A 2
C45 C 0.2388(19) 0.6724(8) -0.0364(15) 0.062(2) Uani 0.3333 1 d D U P A 2
H45 H 0.198482 0.669668 -0.108380 0.074 Uiso 0.3333 1 calc R U P A 2
C46 C 0.2312(18) 0.7381(9) 0.0225(12) 0.060(2) Uani 0.3333 1 d D U P A 2
H46 H 0.188127 0.781024 -0.010283 0.073 Uiso 0.3333 1 calc R U P A 2
C47 C 0.2867(19) 0.7407(9) 0.1295(12) 0.055(2) Uani 0.3333 1 d D U P A 2
C48 C 0.2799(19) 0.8062(9) 0.1884(13) 0.055(2) Uani 0.3333 1 d D U P A 2
H48 H 0.237396 0.849607 0.156569 0.065 Uiso 0.3333 1 calc R U P A 2
C49 C 0.3368(19) 0.8068(10) 0.2950(13) 0.057(2) Uani 0.3333 1 d D U P A 2
H49 H 0.333438 0.850343 0.337376 0.069 Uiso 0.3333 1 calc R U P A 2
C4A C 0.399(2) 0.7414(9) 0.3377(16) 0.055(2) Uani 0.3333 1 d D U P A 2
H4A H 0.446068 0.743454 0.407687 0.065 Uiso 0.3333 1 calc R U P A 2
C4B C 0.3457(19) 0.6762(9) 0.1806(14) 0.0530(19) Uani 0.3333 1 d D U P A 2
C4C C 0.3583(19) 0.6113(7) 0.1211(12) 0.0565(19) Uani 0.3333 1 d D U P A 2
N51 N 0.3780(18) 0.5120(7) 0.1743(14) 0.057(2) Uani 0.3333 1 d D U P A 3
N52 N 0.375(2) 0.6516(9) 0.2461(14) 0.051(2) Uani 0.3333 1 d D U P A 3
C51 C 0.385(2) 0.4411(8) 0.1386(13) 0.063(2) Uani 0.3333 1 d D U P A 3
H51 H 0.432916 0.404037 0.182097 0.075 Uiso 0.3333 1 calc R U P A 3
C52 C 0.322(2) 0.4227(9) 0.0370(13) 0.067(2) Uani 0.3333 1 d D U P A 3
H52 H 0.317362 0.371495 0.015975 0.081 Uiso 0.3333 1 calc R U P A 3
C53 C 0.265(2) 0.4769(7) -0.0347(15) 0.069(2) Uani 0.3333 1 d D U P A 3
H53 H 0.233333 0.464701 -0.106448 0.082 Uiso 0.3333 1 calc R U P A 3
C54 C 0.2573(19) 0.5500(7) 0.0037(12) 0.064(2) Uani 0.3333 1 d D U P A 3
C55 C 0.1975(19) 0.6075(8) -0.0615(15) 0.066(2) Uani 0.3333 1 d D U P A 3
H55 H 0.160218 0.596691 -0.132705 0.080 Uiso 0.3333 1 calc R U P A 3
C56 C 0.1923(19) 0.6803(9) -0.0226(13) 0.061(2) Uani 0.3333 1 d D U P A 3
H56 H 0.144664 0.718385 -0.064052 0.073 Uiso 0.3333 1 calc R U P A 3
C57 C 0.259(2) 0.6960(7) 0.0789(13) 0.0579(19) Uani 0.3333 1 d D U P A 3
C58 C 0.257(2) 0.7700(9) 0.1145(13) 0.056(2) Uani 0.3333 1 d D U P A 3
H58 H 0.216890 0.809200 0.070561 0.067 Uiso 0.3333 1 calc R U P A 3
C59 C 0.317(2) 0.7830(10) 0.2183(13) 0.054(2) Uani 0.3333 1 d D U P A 3
H59 H 0.319913 0.832219 0.247148 0.065 Uiso 0.3333 1 calc R U P A 3
C5A C 0.374(2) 0.7231(9) 0.2795(15) 0.053(2) Uani 0.3333 1 d D U P A 3
H5A H 0.414327 0.733628 0.349926 0.063 Uiso 0.3333 1 calc R U P A 3
C5B C 0.316(2) 0.6386(7) 0.1456(14) 0.0553(19) Uani 0.3333 1 d D U P A 3
C5C C 0.3172(19) 0.5647(7) 0.1076(12) 0.0589(19) Uani 0.3333 1 d D U P A 3
N1G N 0.011(6) 0.5005(18) 0.009(2) 0.081(4) Uani 0.25 1 d D U P B -1
O1G O -0.078(3) 0.6206(15) -0.036(2) 0.109(6) Uani 0.25 1 d . U P B -1
C1G C -0.007(4) 0.5746(17) 0.040(3) 0.095(5) Uani 0.25 1 d D U P B -1
H1G H 0.026786 0.592413 0.108719 0.114 Uiso 0.25 1 calc R U P B -1
C2G C -0.018(3) 0.4772(19) -0.097(2) 0.081(5) Uani 0.25 1 d D U P B -1
H2G1 H -0.099850 0.500866 -0.129698 0.122 Uiso 0.25 1 calc R U P B -1
H2G2 H -0.028395 0.422528 -0.099106 0.122 Uiso 0.25 1 calc R U P B -1
H2G3 H 0.053024 0.491741 -0.135225 0.122 Uiso 0.25 1 calc R U P B -1
C3G C 0.088(3) 0.4533(16) 0.081(2) 0.082(5) Uani 0.25 1 d D U P B -1
H3G1 H 0.102101 0.476584 0.151175 0.123 Uiso 0.25 1 calc R U P B -1
H3G2 H 0.172899 0.444935 0.057070 0.123 Uiso 0.25 1 calc R U P B -1
H3G3 H 0.043303 0.405116 0.084395 0.123 Uiso 0.25 1 calc R U P B -1


_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
Y1 O11 2.304(4) . ?
Y1 O12 2.345(4) 3_666 ?
Y1 O13 2.428(4) 2_655 ?
Y1 O14 2.409(4) 2_655 ?
Y1 O21 2.291(4) . ?
Y1 O21 2.492(3) 3_666 ?
Y1 O22 2.423(4) 3_666 ?
Y1 N31 2.556(19) . ?
Y1 N32 2.56(2) . ?
Y1 N41 2.492(17) . ?
Y1 N42 2.54(2) . ?
Y1 N52 2.499(19) . ?
O11 C11 1.280(7) . ?
C11 O12 1.271(7) . ?
C11 C12 1.533(7) . ?
C12 H12 1.0000 . ?
C12 C13 1.525(9) . ?
C12 C17 1.507(10) . ?
O13 C18 1.254(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.541(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.485(12) . ?
O14 C18 1.199(7) . ?
C15 H15 1.0000 . ?
C15 C16 1.562(10) . ?
C15 C18 1.578(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.527(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O21 C21 1.274(6) . ?
C21 C22 1.516(6) . ?
C21 O22 1.241(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.524(8) . ?
C22 C24 1.525(7) 3_766 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N31 C31 1.355(9) . ?
N31 C3C 1.357(8) . ?
N32 C3A 1.348(8) . ?
N32 C3B 1.350(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(8) . ?
C34 C35 1.402(8) . ?
C34 C3C 1.402(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(8) . ?
C37 C38 1.396(8) . ?
C37 C3B 1.400(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(8) . ?
C39 H39 0.9500 . ?
C39 C3A 1.400(8) . ?
C3A H3A 0.9500 . ?
C3B C3C 1.402(8) . ?
N41 C41 1.358(8) . ?
N41 C4C 1.354(8) . ?
N42 C4A 1.351(8) . ?
N42 C4B 1.350(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.400(8) . ?
C44 C45 1.402(8) . ?
C44 C4C 1.402(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.400(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.398(8) . ?
C47 C48 1.396(8) . ?
C47 C4B 1.41(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(8) . ?
C49 H49 0.9500 . ?
C49 C4A 1.401(8) . ?
C4A H4A 0.9500 . ?
C4B C4C 1.400(8) . ?
N51 C51 1.350(8) . ?
N51 C5C 1.356(8) . ?
N52 C5A 1.345(8) . ?
N52 C5B 1.353(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.399(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.397(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.399(8) . ?
C54 C55 1.403(8) . ?
C54 C5C 1.400(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.395(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.400(8) . ?
C57 C58 1.396(7) . ?
C57 C5B 1.404(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.394(8) . ?
C59 H59 0.9500 . ?
C59 C5A 1.399(8) . ?
C5A H5A 0.9500 . ?
C5B C5C 1.404(7) . ?
N1G C1G 1.40(2) . ?
N1G C2G 1.40(2) . ?
N1G C3G 1.40(2) . ?
O1G C1G 1.39(4) . ?
C1G H1G 0.9500 . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Y1 O12 138.68(14) . 3_666 ?
O11 Y1 O13 126.90(14) . 2_655 ?
O11 Y1 O14 79.57(14) . 2_655 ?
O11 Y1 O21 71.92(13) . 3_666 ?
O11 Y1 O22 89.07(14) . 3_666 ?
O11 Y1 N31 74.4(3) . . ?
O11 Y1 N32 138.5(3) . . ?
O11 Y1 N41 82.4(3) . . ?
O11 Y1 N42 145.9(3) . . ?
O11 Y1 N52 130.8(3) . . ?
O12 Y1 O13 77.27(14) 3_666 2_655 ?
O12 Y1 O14 130.58(15) 3_666 2_655 ?
O12 Y1 O21 70.44(12) 3_666 3_666 ?
O12 Y1 O22 81.38(14) 3_666 3_666 ?
O12 Y1 N31 136.8(4) 3_666 . ?
O12 Y1 N32 76.8(5) 3_666 . ?
O12 Y1 N41 132.9(3) 3_666 . ?
O12 Y1 N42 70.5(4) 3_666 . ?
O12 Y1 N52 83.7(4) 3_666 . ?
O13 Y1 O21 141.09(15) 2_655 3_666 ?
O13 Y1 N31 105.7(4) 2_655 . ?
O13 Y1 N32 71.4(7) 2_655 . ?
O13 Y1 N41 95.5(4) 2_655 . ?
O13 Y1 N42 66.7(6) 2_655 . ?
O13 Y1 N52 76.1(5) 2_655 . ?
O14 Y1 O13 53.48(16) 2_655 2_655 ?
O14 Y1 O21 148.98(13) 2_655 3_666 ?
O14 Y1 O22 140.35(18) 2_655 3_666 ?
O14 Y1 N31 69.7(5) 2_655 . ?
O14 Y1 N32 89.8(8) 2_655 . ?
O14 Y1 N41 63.9(4) 2_655 . ?
O14 Y1 N42 91.3(6) 2_655 . ?
O14 Y1 N52 88.0(6) 2_655 . ?
O21 Y1 O11 74.46(14) . . ?
O21 Y1 O12 78.54(13) . 3_666 ?
O21 Y1 O13 80.42(15) . 2_655 ?
O21 Y1 O14 88.51(16) . 2_655 ?
O21 Y1 O21 72.50(12) . 3_666 ?
O21 Y1 O22 124.96(13) . 3_666 ?
O21 Y1 N31 112.6(4) 3_666 . ?
O21 Y1 N31 144.6(4) . . ?
O21 Y1 N32 145.8(4) . . ?
O21 Y1 N32 119.7(8) 3_666 . ?
O21 Y1 N41 122.3(4) 3_666 . ?
O21 Y1 N41 146.9(3) . . ?
O21 Y1 N42 138.6(4) . . ?
O21 Y1 N42 119.3(6) 3_666 . ?
O21 Y1 N52 119.9(6) 3_666 . ?
O21 Y1 N52 153.2(4) . . ?
O22 Y1 O13 142.45(14) 3_666 2_655 ?
O22 Y1 O21 52.50(13) 3_666 3_666 ?
O22 Y1 N31 70.6(5) 3_666 . ?
O22 Y1 N32 73.9(8) 3_666 . ?
O22 Y1 N41 77.1(4) 3_666 . ?
O22 Y1 N42 77.2(6) 3_666 . ?
O22 Y1 N52 71.1(6) 3_666 . ?
N31 Y1 N32 64.3(4) . . ?
N41 Y1 N42 64.2(4) . . ?
C11 O11 Y1 135.7(4) . . ?
O11 C11 C12 115.5(6) . . ?
O12 C11 O11 125.5(5) . . ?
O12 C11 C12 119.0(5) . . ?
C11 O12 Y1 134.0(3) . 3_666 ?
C11 C12 H12 106.9 . . ?
C13 C12 C11 111.3(4) . . ?
C13 C12 H12 106.9 . . ?
C17 C12 C11 115.0(6) . . ?
C17 C12 H12 106.9 . . ?
C17 C12 C13 109.3(5) . . ?
C18 O13 Y1 89.1(3) . 2_645 ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.2(5) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.5(7) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C18 O14 Y1 91.3(3) . 2_645 ?
C14 C15 H15 107.6 . . ?
C14 C15 C16 111.7(5) . . ?
C14 C15 C18 113.8(7) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C18 108.2(5) . . ?
C18 C15 H15 107.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 C15 110.1(6) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C12 C17 C16 109.5(6) . . ?
C12 C17 H17A 109.8 . . ?
C12 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
O13 C18 Y1 63.4(3) . 2_645 ?
O13 C18 C15 116.0(5) . . ?
O14 C18 Y1 62.5(3) . 2_645 ?
O14 C18 O13 125.0(5) . . ?
O14 C18 C15 118.6(5) . . ?
C15 C18 Y1 163.2(4) . 2_645 ?
Y1 O21 Y1 107.50(12) . 3_666 ?
C21 O21 Y1 91.7(3) . 3_666 ?
C21 O21 Y1 160.2(3) . . ?
O21 C21 Y1 61.6(2) . 3_666 ?
O21 C21 C22 118.1(5) . . ?
C22 C21 Y1 173.0(3) . 3_666 ?
O22 C21 Y1 58.3(2) . 3_666 ?
O22 C21 O21 119.7(4) . . ?
O22 C21 C22 122.1(5) . . ?
C21 C22 H22 108.4 . . ?
C21 C22 C23 112.7(5) . . ?
C21 C22 C24 108.0(4) . 3_766 ?
C23 C22 H22 108.4 . . ?
C23 C22 C24 110.8(4) . 3_766 ?
C24 C22 H22 108.4 3_766 . ?
C21 O22 Y1 95.8(3) . 3_666 ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.6(5) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C24 H24A 109.4 3_766 . ?
C22 C24 H24B 109.4 3_766 . ?
C23 C24 C22 111.1(4) . 3_766 ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C31 N31 Y1 123.0(12) . . ?
C31 N31 C3C 119.1(18) . . ?
C3C N31 Y1 117.7(11) . . ?
C3A N32 Y1 122.3(13) . . ?
C3A N32 C3B 118.2(18) . . ?
C3B N32 Y1 119.5(11) . . ?
N31 C31 H31 118.1 . . ?
N31 C31 C32 123.8(19) . . ?
C32 C31 H31 118.1 . . ?
C31 C32 H32 122.7 . . ?
C33 C32 C31 114.7(18) . . ?
C33 C32 H32 122.7 . . ?
C32 C33 H33 118.4 . . ?
C34 C33 C32 123.3(18) . . ?
C34 C33 H33 118.4 . . ?
C33 C34 C35 121.7(14) . . ?
C33 C34 C3C 116.7(14) . . ?
C3C C34 C35 121.5(15) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(17) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 121.0 . . ?
C37 C36 C35 118.1(16) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 C3B 121.1(14) . . ?
C38 C37 C36 119.0(13) . . ?
C38 C37 C3B 119.9(14) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(15) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 121.5 . . ?
C38 C39 C3A 117.0(17) . . ?
C3A C39 H39 121.5 . . ?
N32 C3A C39 124.3(19) . . ?
N32 C3A H3A 117.8 . . ?
C39 C3A H3A 117.8 . . ?
N32 C3B C37 121.2(15) . . ?
N32 C3B C3C 117.5(13) . . ?
C37 C3B C3C 121.2(14) . . ?
N31 C3C C34 121.9(14) . . ?
N31 C3C C3B 120.9(13) . . ?
C34 C3C C3B 117.2(13) . . ?
C41 N41 Y1 119.8(11) . . ?
C4C N41 Y1 120.3(10) . . ?
C4C N41 C41 119.8(15) . . ?
C4A N42 Y1 123.8(12) . . ?
C4B N42 Y1 118.7(11) . . ?
C4B N42 C4A 117.5(16) . . ?
N41 C41 H41 119.0 . . ?
N41 C41 C42 121.9(17) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 121.9 . . ?
C43 C42 C41 116.2(17) . . ?
C43 C42 H42 121.9 . . ?
C42 C43 H43 118.3 . . ?
C42 C43 C44 123.5(16) . . ?
C44 C43 H43 118.3 . . ?
C43 C44 C45 123.0(13) . . ?
C43 C44 C4C 115.4(14) . . ?
C4C C44 C45 121.6(14) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.8(16) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(15) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C4B 120.5(14) . . ?
C48 C47 C46 120.4(15) . . ?
C48 C47 C4B 119.1(14) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.8(15) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 120.9 . . ?
C48 C49 C4A 118.2(17) . . ?
C4A C49 H49 120.9 . . ?
N42 C4A C49 123.6(18) . . ?
N42 C4A H4A 118.2 . . ?
C49 C4A H4A 118.2 . . ?
N42 C4B C47 122.2(14) . . ?
N42 C4B C4C 118.2(14) . . ?
C4C C4B C47 119.4(14) . . ?
N41 C4C C44 122.9(13) . . ?
N41 C4C C4B 117.9(13) . . ?
C4B C4C C44 119.2(13) . . ?
C51 N51 Y1 122.5(11) . . ?
C51 N51 C5C 118.9(16) . . ?
C5C N51 Y1 118.6(10) . . ?
C5A N52 Y1 119.4(11) . . ?
C5A N52 C5B 115.9(16) . . ?
C5B N52 Y1 124.6(10) . . ?
N51 C51 H51 120.4 . . ?
N51 C51 C52 119.3(17) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.3(16) . . ?
C53 C52 H52 118.9 . . ?
C52 C53 H53 121.4 . . ?
C52 C53 C54 117.2(16) . . ?
C54 C53 H53 121.4 . . ?
C53 C54 C55 121.2(13) . . ?
C53 C54 C5C 117.7(13) . . ?
C5C C54 C55 121.1(13) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(16) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.8 . . ?
C55 C56 C57 118.4(16) . . ?
C57 C56 H56 120.8 . . ?
C56 C57 C5B 121.2(13) . . ?
C58 C57 C56 117.4(12) . . ?
C58 C57 C5B 121.2(14) . . ?
C57 C58 H58 122.0 . . ?
C59 C58 C57 116.0(15) . . ?
C59 C58 H58 122.0 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C5A 119.5(16) . . ?
C5A C59 H59 120.3 . . ?
N52 C5A C59 124.9(18) . . ?
N52 C5A H5A 117.6 . . ?
C59 C5A H5A 117.6 . . ?
N52 C5B C57 122.5(14) . . ?
N52 C5B C5C 117.5(12) . . ?
C5C C5B C57 120.0(13) . . ?
N51 C5C C54 124.0(13) . . ?
N51 C5C C5B 117.4(12) . . ?
C54 C5C C5B 118.6(12) . . ?
C2G N1G C1G 122(3) . . ?
C2G N1G C3G 118.0(16) . . ?
C3G N1G C1G 118.2(16) . . ?
N1G C1G H1G 121.9 . . ?
O1G C1G N1G 116(3) . . ?
O1G C1G H1G 121.9 . . ?
N1G C2G H2G1 109.5 . . ?
N1G C2G H2G2 109.5 . . ?
N1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
N1G C3G H3G1 109.5 . . ?
N1G C3G H3G2 109.5 . . ?
N1G C3G H3G3 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.095


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_dp474
_database_code_depnum_ccdc_archive 'CCDC 2024831'
loop_
_audit_author_name
_audit_author_address
'Denis G. Samsonenko'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49.5 H49.5 N4.5 O12.5 Tb2'
_chemical_formula_weight         1225.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0022 'Calculated with ShelXle (H\"ubschle, 2011)'
H H 0.0000 0.0000 'Calculated with ShelXle (H\"ubschle, 2011)'
N N 0.0087 0.0044 'Calculated with ShelXle (H\"ubschle, 2011)'
O O 0.0147 0.0080 'Calculated with ShelXle (H\"ubschle, 2011)'
Tb Tb -0.1360 5.0669 'Calculated with ShelXle (H\"ubschle, 2011)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.411(2)
_cell_length_b                   17.893(3)
_cell_length_c                   12.831(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.908(3)
_cell_angle_gamma                90
_cell_volume                     2361.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6780
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      31.0

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.046
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?

_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79475
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_detector_area_resol_mean 12.4
_diffrn_reflns_number            19162
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         31.015
_diffrn_reflns_theta_full        28.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5388
_reflns_number_gt                3922
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+1.1711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0076(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5388
_refine_ls_number_parameters     598
_refine_ls_number_restraints     1895
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      0.892
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Tb1 Tb 0.48781(3) 0.55398(2) 0.36712(2) 0.03524(13) Uani 1 1 d . . . . .
O11 O 0.5137(5) 0.4266(2) 0.3427(4) 0.0464(10) Uani 1 1 d . . . . .
C11 C 0.5618(7) 0.3712(3) 0.3995(6) 0.0486(16) Uani 1 1 d . . . . .
O12 O 0.5579(4) 0.3635(2) 0.4975(4) 0.0498(11) Uani 1 1 d . . . . .
C12 C 0.6351(7) 0.3133(4) 0.3436(6) 0.0556(18) Uani 1 1 d . . . . .
H12 H 0.685054 0.341609 0.295911 0.067 Uiso 1 1 calc R U . . .
O13 O 0.8474(5) 0.1507(3) 0.1344(5) 0.0630(14) Uani 1 1 d . . . . .
C13 C 0.5406(7) 0.2623(4) 0.2732(8) 0.073(3) Uani 1 1 d . . . . .
H13A H 0.478051 0.293255 0.225649 0.088 Uiso 1 1 calc R U . . .
H13B H 0.490875 0.232020 0.317738 0.088 Uiso 1 1 calc R U . . .
C14 C 0.6131(8) 0.2100(4) 0.2069(8) 0.074(3) Uani 1 1 d . . . . .
H14A H 0.550096 0.175042 0.166933 0.089 Uiso 1 1 calc R U . . .
H14B H 0.652401 0.240103 0.155239 0.089 Uiso 1 1 calc R U . . .
O14 O 0.8342(6) 0.0556(3) 0.2369(5) 0.0702(16) Uani 1 1 d . . . . .
C15 C 0.7179(8) 0.1659(4) 0.2736(8) 0.076(3) Uani 1 1 d . . . . .
H15 H 0.675205 0.131004 0.318505 0.091 Uiso 1 1 calc R U . . .
C16 C 0.8102(8) 0.2178(4) 0.3478(7) 0.066(2) Uani 1 1 d . . . . .
H16A H 0.873619 0.187121 0.395032 0.079 Uiso 1 1 calc R U . . .
H16B H 0.859069 0.250272 0.305358 0.079 Uiso 1 1 calc R U . . .
C17 C 0.7319(8) 0.2665(4) 0.4144(7) 0.060(2) Uani 1 1 d . . . . .
H17A H 0.685721 0.234070 0.459028 0.072 Uiso 1 1 calc R U . . .
H17B H 0.791702 0.299309 0.461320 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8037(6) 0.1179(3) 0.2077(5) 0.0400(14) Uani 1 1 d . . . . .
O21 O 0.6379(4) 0.5144(2) 0.5099(3) 0.0388(9) Uani 1 1 d . . . . .
C21 C 0.7463(5) 0.4988(3) 0.5655(5) 0.0380(13) Uani 1 1 d . . . . .
C22 C 0.8697(5) 0.5188(3) 0.5234(5) 0.0382(13) Uani 1 1 d . . . . .
H22 H 0.858010 0.569229 0.489557 0.046 Uiso 1 1 calc R U . . .
O22 O 0.7479(4) 0.4663(3) 0.6522(4) 0.0480(11) Uani 1 1 d . . . . .
C23 C 0.9893(5) 0.5214(4) 0.6093(5) 0.0427(14) Uani 1 1 d . . . . .
H23A H 0.999696 0.472605 0.646009 0.051 Uiso 1 1 calc R U . . .
H23B H 0.976658 0.560132 0.661922 0.051 Uiso 1 1 calc R U . . .
C24 C 1.1122(6) 0.5390(3) 0.5621(5) 0.0416(14) Uani 1 1 d . . . . .
H24A H 1.188800 0.538130 0.618492 0.050 Uiso 1 1 calc R U . . .
H24B H 1.105255 0.589713 0.530835 0.050 Uiso 1 1 calc R U . . .
O1G O -0.081(3) 0.616(2) -0.038(3) 0.113(10) Uani 0.25 1 d . U P A -1
C1G C -0.006(4) 0.5749(19) 0.041(4) 0.093(12) Uani 0.25 1 d D U P A -1
H1G H 0.026573 0.594697 0.108981 0.111 Uiso 0.25 1 calc R U P A -1
N1G N 0.017(5) 0.5017(17) 0.0110(19) 0.057(5) Uani 0.25 1 d D U P A -1
C2G C -0.020(3) 0.480(2) -0.0943(18) 0.061(6) Uani 0.25 1 d D U P A -1
H2G1 H -0.103588 0.503074 -0.122246 0.092 Uiso 0.25 1 calc R U P A -1
H2G2 H -0.027305 0.425779 -0.098580 0.092 Uiso 0.25 1 calc R U P A -1
H2G3 H 0.046278 0.497157 -0.135908 0.092 Uiso 0.25 1 calc R U P A -1
C3G C 0.088(3) 0.4527(17) 0.0825(19) 0.058(6) Uani 0.25 1 d D U P A -1
H3G1 H 0.115247 0.478567 0.149658 0.087 Uiso 0.25 1 calc R U P A -1
H3G2 H 0.165401 0.435775 0.054084 0.087 Uiso 0.25 1 calc R U P A -1
H3G3 H 0.034275 0.409541 0.093904 0.087 Uiso 0.25 1 calc R U P A -1
N31 N 0.401(2) 0.5297(8) 0.1728(17) 0.046(2) Uani 0.3333 1 d D U P B 1
N32 N 0.384(4) 0.6660(13) 0.2609(18) 0.040(2) Uani 0.3333 1 d D U P B 1
C31 C 0.417(2) 0.4633(11) 0.1256(15) 0.050(3) Uani 0.3333 1 d D U P B 1
H31 H 0.469137 0.426179 0.164673 0.060 Uiso 0.3333 1 calc R U P B 1
C32 C 0.360(2) 0.4468(12) 0.0213(14) 0.056(2) Uani 0.3333 1 d D U P B 1
H32 H 0.358273 0.397367 -0.005868 0.067 Uiso 0.3333 1 calc R U P B 1
C33 C 0.305(2) 0.5071(10) -0.0410(16) 0.057(2) Uani 0.3333 1 d D U P B 1
H33 H 0.274707 0.499971 -0.113988 0.068 Uiso 0.3333 1 calc R U P B 1
C34 C 0.295(2) 0.5780(10) 0.0050(13) 0.054(2) Uani 0.3333 1 d D U P B 1
C35 C 0.225(2) 0.6351(10) -0.0545(17) 0.054(2) Uani 0.3333 1 d D U P B 1
H35 H 0.187336 0.626369 -0.125740 0.064 Uiso 0.3333 1 calc R U P B 1
C36 C 0.211(2) 0.7052(12) -0.0077(14) 0.052(2) Uani 0.3333 1 d D U P B 1
H36 H 0.163259 0.743995 -0.046620 0.062 Uiso 0.3333 1 calc R U P B 1
C37 C 0.270(3) 0.7172(9) 0.0976(14) 0.048(2) Uani 0.3333 1 d D U P B 1
C38 C 0.266(2) 0.7880(10) 0.1446(15) 0.047(2) Uani 0.3333 1 d D U P B 1
H38 H 0.222182 0.828558 0.106982 0.056 Uiso 0.3333 1 calc R U P B 1
C39 C 0.330(3) 0.7973(13) 0.2484(16) 0.046(2) Uani 0.3333 1 d D U P B 1
H39 H 0.340361 0.845649 0.279048 0.055 Uiso 0.3333 1 calc R U P B 1
C3A C 0.378(4) 0.7338(12) 0.3063(17) 0.043(2) Uani 0.3333 1 d D U P B 1
H3A H 0.407933 0.738771 0.379861 0.051 Uiso 0.3333 1 calc R U P B 1
C3B C 0.328(3) 0.6574(8) 0.1592(16) 0.043(2) Uani 0.3333 1 d D U P B 1
C3C C 0.343(2) 0.5868(8) 0.1134(13) 0.047(2) Uani 0.3333 1 d D U P B 1
N41 N 0.4181(18) 0.5515(8) 0.1697(15) 0.045(2) Uani 0.3333 1 d D U P B 2
N42 N 0.393(3) 0.6778(11) 0.2825(14) 0.040(2) Uani 0.3333 1 d D U P B 2
C41 C 0.442(2) 0.4895(10) 0.1145(13) 0.048(2) Uani 0.3333 1 d D U P B 2
H41 H 0.495289 0.451025 0.149149 0.058 Uiso 0.3333 1 calc R U P B 2
C42 C 0.390(2) 0.4808(10) 0.0072(13) 0.053(2) Uani 0.3333 1 d D U P B 2
H42 H 0.397664 0.435418 -0.029680 0.064 Uiso 0.3333 1 calc R U P B 2
C43 C 0.325(2) 0.5436(9) -0.0422(16) 0.053(2) Uani 0.3333 1 d D U P B 2
H43 H 0.292563 0.541256 -0.115558 0.063 Uiso 0.3333 1 calc R U P B 2
C44 C 0.306(2) 0.6100(9) 0.0132(12) 0.0507(19) Uani 0.3333 1 d D U P B 2
C45 C 0.241(2) 0.6722(9) -0.0387(16) 0.051(2) Uani 0.3333 1 d D U P B 2
H45 H 0.207120 0.670066 -0.111749 0.062 Uiso 0.3333 1 calc R U P B 2
C46 C 0.227(2) 0.7375(11) 0.0203(13) 0.052(2) Uani 0.3333 1 d D U P B 2
H46 H 0.182144 0.779565 -0.012076 0.062 Uiso 0.3333 1 calc R U P B 2
C47 C 0.282(2) 0.7394(10) 0.1277(13) 0.046(2) Uani 0.3333 1 d D U P B 2
C48 C 0.277(2) 0.8061(10) 0.1850(14) 0.044(2) Uani 0.3333 1 d D U P B 2
H48 H 0.236448 0.849030 0.151215 0.053 Uiso 0.3333 1 calc R U P B 2
C49 C 0.3324(19) 0.8094(11) 0.2921(14) 0.045(2) Uani 0.3333 1 d D U P B 2
H49 H 0.328802 0.853348 0.333137 0.054 Uiso 0.3333 1 calc R U P B 2
C4A C 0.393(3) 0.7436(10) 0.3346(17) 0.043(2) Uani 0.3333 1 d D U P B 2
H4A H 0.438152 0.745464 0.404930 0.052 Uiso 0.3333 1 calc R U P B 2
C4B C 0.344(2) 0.6781(9) 0.1787(14) 0.043(2) Uani 0.3333 1 d D U P B 2
C4C C 0.357(2) 0.6119(8) 0.1218(12) 0.046(2) Uani 0.3333 1 d D U P B 2
N51 N 0.3737(18) 0.5130(8) 0.1746(15) 0.045(2) Uani 0.3333 1 d D U P B 3
N52 N 0.374(3) 0.6546(12) 0.2451(17) 0.041(2) Uani 0.3333 1 d D U P B 3
C51 C 0.382(2) 0.4432(10) 0.1353(14) 0.049(2) Uani 0.3333 1 d D U P B 3
H51 H 0.432736 0.407048 0.177342 0.059 Uiso 0.3333 1 calc R U P B 3
C52 C 0.318(2) 0.4220(11) 0.0348(14) 0.056(3) Uani 0.3333 1 d D U P B 3
H52 H 0.314781 0.371005 0.014161 0.067 Uiso 0.3333 1 calc R U P B 3
C53 C 0.260(2) 0.4775(8) -0.0344(16) 0.055(2) Uani 0.3333 1 d D U P B 3
H53 H 0.225044 0.465647 -0.105240 0.066 Uiso 0.3333 1 calc R U P B 3
C54 C 0.256(2) 0.5510(8) 0.0039(13) 0.053(2) Uani 0.3333 1 d D U P B 3
C55 C 0.197(2) 0.6056(9) -0.0673(16) 0.055(2) Uani 0.3333 1 d D U P B 3
H55 H 0.160975 0.593578 -0.138038 0.066 Uiso 0.3333 1 calc R U P B 3
C56 C 0.193(2) 0.6787(10) -0.0277(15) 0.051(2) Uani 0.3333 1 d D U P B 3
H56 H 0.149371 0.716949 -0.070565 0.061 Uiso 0.3333 1 calc R U P B 3
C57 C 0.255(2) 0.6956(9) 0.0752(14) 0.048(2) Uani 0.3333 1 d D U P B 3
C58 C 0.258(2) 0.7695(10) 0.1124(14) 0.047(2) Uani 0.3333 1 d D U P B 3
H58 H 0.221157 0.808740 0.067361 0.057 Uiso 0.3333 1 calc R U P B 3
C59 C 0.314(3) 0.7850(12) 0.2167(14) 0.045(2) Uani 0.3333 1 d D U P B 3
H59 H 0.313525 0.834248 0.244350 0.054 Uiso 0.3333 1 calc R U P B 3
C5A C 0.372(3) 0.7259(11) 0.2791(17) 0.043(2) Uani 0.3333 1 d D U P B 3
H5A H 0.412595 0.736671 0.349044 0.051 Uiso 0.3333 1 calc R U P B 3
C5B C 0.315(3) 0.6406(8) 0.1452(15) 0.044(2) Uani 0.3333 1 d D U P B 3
C5C C 0.316(2) 0.5663(8) 0.1080(13) 0.048(2) Uani 0.3333 1 d D U P B 3


_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
Tb1 O11 2.321(4) . ?
Tb1 O12 2.383(4) 3_666 ?
Tb1 O13 2.439(5) 2_655 ?
Tb1 O14 2.445(5) 2_655 ?
Tb1 O21 2.326(4) . ?
Tb1 O21 2.518(4) 3_666 ?
Tb1 O22 2.455(4) 3_666 ?
Tb1 N31 2.55(2) . ?
Tb1 N32 2.57(3) . ?
Tb1 N41 2.525(19) . ?
Tb1 N42 2.60(2) . ?
Tb1 N52 2.55(2) . ?
O11 C11 1.285(8) . ?
C11 O12 1.272(8) . ?
C11 C12 1.529(8) . ?
C12 H12 1.0000 . ?
C12 C13 1.530(10) . ?
C12 C17 1.503(11) . ?
O13 C18 1.252(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.539(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.502(13) . ?
O14 C18 1.204(8) . ?
C15 H15 1.0000 . ?
C15 C16 1.552(12) . ?
C15 C18 1.576(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.539(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O21 C21 1.270(7) . ?
C21 C22 1.511(7) . ?
C21 O22 1.252(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.531(9) . ?
C22 C24 1.542(8) 3_766 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.531(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O1G C1G 1.39(5) . ?
C1G H1G 0.9500 . ?
C1G N1G 1.40(2) . ?
N1G C2G 1.40(2) . ?
N1G C3G 1.40(2) . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
N31 C31 1.356(9) . ?
N31 C3C 1.359(8) . ?
N32 C3A 1.351(9) . ?
N32 C3B 1.354(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.410(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.409(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.409(8) . ?
C34 C35 1.410(8) . ?
C34 C3C 1.412(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.408(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.410(8) . ?
C37 C38 1.406(8) . ?
C37 C3B 1.410(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(8) . ?
C39 H39 0.9500 . ?
C39 C3A 1.408(8) . ?
C3A H3A 0.9500 . ?
C3B C3C 1.412(8) . ?
N41 C41 1.360(9) . ?
N41 C4C 1.355(9) . ?
N42 C4A 1.353(9) . ?
N42 C4B 1.351(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.408(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.410(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.414(8) . ?
C44 C45 1.414(8) . ?
C44 C4C 1.412(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.410(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.408(8) . ?
C47 C48 1.405(8) . ?
C47 C4B 1.38(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.406(8) . ?
C49 H49 0.9500 . ?
C49 C4A 1.407(8) . ?
C4A H4A 0.9500 . ?
C4B C4C 1.409(8) . ?
N51 C51 1.353(9) . ?
N51 C5C 1.359(9) . ?
N52 C5A 1.348(9) . ?
N52 C5B 1.356(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.406(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.404(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.407(8) . ?
C54 C55 1.412(8) . ?
C54 C5C 1.412(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.406(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.409(8) . ?
C57 C58 1.406(8) . ?
C57 C5B 1.410(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.403(8) . ?
C59 H59 0.9500 . ?
C59 C5A 1.406(8) . ?
C5A H5A 0.9500 . ?
C5B C5C 1.414(8) . ?

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
O11 Tb1 O12 138.30(15) . 3_666 ?
O11 Tb1 O13 126.78(16) . 2_655 ?
O11 Tb1 O14 79.89(17) . 2_655 ?
O11 Tb1 O21 71.94(14) . 3_666 ?
O11 Tb1 O21 74.30(16) . . ?
O11 Tb1 O22 88.63(16) . 3_666 ?
O11 Tb1 N31 74.5(3) . . ?
O11 Tb1 N32 138.0(4) . . ?
O11 Tb1 N41 82.5(3) . . ?
O11 Tb1 N42 145.7(4) . . ?
O11 Tb1 N52 131.5(4) . . ?
O12 Tb1 O13 77.66(16) 3_666 2_655 ?
O12 Tb1 O14 130.10(18) 3_666 2_655 ?
O12 Tb1 O21 70.26(14) 3_666 3_666 ?
O12 Tb1 O22 81.72(16) 3_666 3_666 ?
O12 Tb1 N31 137.4(4) 3_666 . ?
O12 Tb1 N32 77.8(5) 3_666 . ?
O12 Tb1 N41 133.1(3) 3_666 . ?
O12 Tb1 N42 70.7(4) 3_666 . ?
O12 Tb1 N52 83.4(5) 3_666 . ?
O13 Tb1 O14 52.70(18) 2_655 2_655 ?
O13 Tb1 O21 141.64(16) 2_655 3_666 ?
O13 Tb1 O22 142.92(16) 2_655 3_666 ?
O13 Tb1 N31 104.9(4) 2_655 . ?
O13 Tb1 N32 71.3(9) 2_655 . ?
O13 Tb1 N41 95.6(4) 2_655 . ?
O13 Tb1 N42 67.3(6) 2_655 . ?
O13 Tb1 N52 75.8(7) 2_655 . ?
O14 Tb1 O21 149.20(16) 2_655 3_666 ?
O14 Tb1 O22 141.0(2) 2_655 3_666 ?
O14 Tb1 N31 69.7(5) 2_655 . ?
O14 Tb1 N32 89.5(10) 2_655 . ?
O14 Tb1 N41 65.0(4) 2_655 . ?
O14 Tb1 N42 92.0(7) 2_655 . ?
O14 Tb1 N52 88.6(8) 2_655 . ?
O21 Tb1 O12 78.46(15) . 3_666 ?
O21 Tb1 O13 80.48(17) . 2_655 ?
O21 Tb1 O14 87.71(19) . 2_655 ?
O21 Tb1 O21 73.10(14) . 3_666 ?
O21 Tb1 O22 124.97(14) . 3_666 ?
O21 Tb1 N31 112.9(4) 3_666 . ?
O21 Tb1 N31 144.1(4) . . ?
O21 Tb1 N32 146.3(5) . . ?
O21 Tb1 N32 119.8(10) 3_666 . ?
O21 Tb1 N41 121.6(4) 3_666 . ?
O21 Tb1 N41 146.9(4) . . ?
O21 Tb1 N42 118.4(7) 3_666 . ?
O21 Tb1 N42 139.1(4) . . ?
O21 Tb1 N52 152.7(5) . . ?
O21 Tb1 N52 119.3(8) 3_666 . ?
O22 Tb1 O21 51.89(15) 3_666 3_666 ?
O22 Tb1 N31 71.3(5) 3_666 . ?
O22 Tb1 N32 74.4(10) 3_666 . ?
O22 Tb1 N41 76.6(4) 3_666 . ?
O22 Tb1 N42 76.9(7) 3_666 . ?
O22 Tb1 N52 71.4(8) 3_666 . ?
N31 Tb1 N32 63.8(5) . . ?
N41 Tb1 N42 64.1(4) . . ?
C11 O11 Tb1 136.4(4) . . ?
O11 C11 C12 115.9(6) . . ?
O12 C11 O11 125.0(6) . . ?
O12 C11 C12 119.0(6) . . ?
C11 O12 Tb1 134.0(4) . 3_666 ?
C11 C12 H12 106.8 . . ?
C11 C12 C13 111.1(6) . . ?
C13 C12 H12 106.8 . . ?
C17 C12 C11 115.5(6) . . ?
C17 C12 H12 106.8 . . ?
C17 C12 C13 109.5(6) . . ?
C18 O13 Tb1 90.7(4) . 2_645 ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.3(6) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.3(8) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C18 O14 Tb1 91.6(4) . 2_645 ?
C14 C15 H15 107.9 . . ?
C14 C15 C16 111.2(7) . . ?
C14 C15 C18 113.7(8) . . ?
C16 C15 H15 107.9 . . ?
C16 C15 C18 107.9(6) . . ?
C18 C15 H15 107.9 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.4(6) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C12 C17 C16 110.1(7) . . ?
C12 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
O13 C18 Tb1 62.3(3) . 2_645 ?
O13 C18 C15 116.7(6) . . ?
O14 C18 Tb1 62.6(3) . 2_645 ?
O14 C18 O13 123.9(5) . . ?
O14 C18 C15 118.9(6) . . ?
C15 C18 Tb1 163.0(5) . 2_645 ?
Tb1 O21 Tb1 106.90(14) . 3_666 ?
C21 O21 Tb1 92.5(3) . 3_666 ?
C21 O21 Tb1 160.0(4) . . ?
O21 C21 Tb1 61.2(3) . 3_666 ?
O21 C21 C22 118.5(5) . . ?
C22 C21 Tb1 173.8(4) . 3_666 ?
O22 C21 Tb1 58.3(3) . 3_666 ?
O22 C21 O21 119.3(5) . . ?
O22 C21 C22 122.1(6) . . ?
C21 C22 H22 108.4 . . ?
C21 C22 C23 113.0(5) . . ?
C21 C22 C24 107.5(5) . 3_766 ?
C23 C22 H22 108.4 . . ?
C23 C22 C24 110.9(5) . 3_766 ?
C24 C22 H22 108.4 3_766 . ?
C21 O22 Tb1 95.9(4) . 3_666 ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.0(5) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C24 H24A 109.6 3_766 . ?
C22 C24 H24B 109.6 3_766 . ?
C23 C24 C22 110.2(5) . 3_766 ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O1G C1G H1G 123.5 . . ?
O1G C1G N1G 113(4) . . ?
N1G C1G H1G 123.5 . . ?
C1G N1G C2G 120(3) . . ?
C3G N1G C1G 120.0(16) . . ?
C3G N1G C2G 120.1(16) . . ?
N1G C2G H2G1 109.5 . . ?
N1G C2G H2G2 109.5 . . ?
N1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
N1G C3G H3G1 109.5 . . ?
N1G C3G H3G2 109.5 . . ?
N1G C3G H3G3 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
C31 N31 Tb1 122.3(13) . . ?
C31 N31 C3C 119(2) . . ?
C3C N31 Tb1 118.6(12) . . ?
C3A N32 Tb1 121.0(14) . . ?
C3A N32 C3B 118(2) . . ?
C3B N32 Tb1 120.5(13) . . ?
N31 C31 H31 118.5 . . ?
N31 C31 C32 123(2) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 H32 121.6 . . ?
C33 C32 C31 117(2) . . ?
C33 C32 H32 121.6 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(18) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 119.4(15) . . ?
C33 C34 C3C 118.4(15) . . ?
C35 C34 C3C 121.7(16) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(19) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.1(18) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C3B 120.4(15) . . ?
C38 C37 C36 120.8(15) . . ?
C38 C37 C3B 118.7(15) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.3(18) . . ?
C39 C38 H38 120.8 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C3A 119(2) . . ?
C3A C39 H39 120.5 . . ?
N32 C3A C39 122(2) . . ?
N32 C3A H3A 118.9 . . ?
C39 C3A H3A 118.9 . . ?
N32 C3B C37 122.6(17) . . ?
N32 C3B C3C 116.3(15) . . ?
C37 C3B C3C 120.7(16) . . ?
N31 C3C C34 121.7(16) . . ?
N31 C3C C3B 120.5(15) . . ?
C34 C3C C3B 117.8(15) . . ?
C41 N41 Tb1 119.3(12) . . ?
C4C N41 Tb1 118.9(11) . . ?
C4C N41 C41 121.8(17) . . ?
C4A N42 Tb1 124.3(13) . . ?
C4B N42 Tb1 118.6(12) . . ?
C4B N42 C4A 117.1(18) . . ?
N41 C41 H41 119.2 . . ?
N41 C41 C42 121.7(19) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 122.0 . . ?
C41 C42 C43 115.9(18) . . ?
C43 C42 H42 122.0 . . ?
C42 C43 H43 118.7 . . ?
C42 C43 C44 122.5(18) . . ?
C44 C43 H43 118.7 . . ?
C43 C44 C45 121.2(14) . . ?
C4C C44 C43 117.2(15) . . ?
C4C C44 C45 121.6(15) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 C44 118.6(18) . . ?
C46 C45 H45 120.7 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(18) . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 119.5(17) . . ?
C4B C47 C46 122.0(16) . . ?
C4B C47 C48 118.5(15) . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(17) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 122.1 . . ?
C48 C49 C4A 115.7(18) . . ?
C4A C49 H49 122.1 . . ?
N42 C4A C49 125(2) . . ?
N42 C4A H4A 117.7 . . ?
C49 C4A H4A 117.7 . . ?
N42 C4B C47 123.2(15) . . ?
N42 C4B C4C 117.1(15) . . ?
C47 C4B C4C 119.7(15) . . ?
N41 C4C C44 120.4(15) . . ?
N41 C4C C4B 120.8(15) . . ?
C4B C4C C44 118.7(14) . . ?
C51 N51 Tb1 123.6(12) . . ?
C51 N51 C5C 117.4(17) . . ?
C5C N51 Tb1 118.6(11) . . ?
C5A N52 Tb1 119.7(13) . . ?
C5A N52 C5B 117.0(19) . . ?
C5B N52 Tb1 123.3(13) . . ?
N51 C51 H51 118.6 . . ?
N51 C51 C52 122.9(19) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 120.5 . . ?
C53 C52 C51 119.0(18) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 120.8 . . ?
C52 C53 C54 118.3(17) . . ?
C54 C53 H53 120.8 . . ?
C53 C54 C55 117.1(14) . . ?
C53 C54 C5C 118.5(15) . . ?
C5C C54 C55 124.2(15) . . ?
C54 C55 H55 121.9 . . ?
C56 C55 C54 116.3(18) . . ?
C56 C55 H55 121.9 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.3(18) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C5B 122.7(15) . . ?
C58 C57 C56 120.1(14) . . ?
C58 C57 C5B 117.2(15) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.5(18) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 120.9 . . ?
C58 C59 C5A 118.3(19) . . ?
C5A C59 H59 120.9 . . ?
N52 C5A C59 124(2) . . ?
N52 C5A H5A 118.2 . . ?
C59 C5A H5A 118.2 . . ?
N52 C5B C57 124.4(16) . . ?
N52 C5B C5C 117.9(14) . . ?
C57 C5B C5C 117.7(14) . . ?
N51 C5C C54 123.2(15) . . ?
N51 C5C C5B 118.3(13) . . ?
C54 C5C C5B 118.5(14) . . ?

_refine_diff_density_max         0.907
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.139



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_DP437-6
_database_code_depnum_ccdc_archive 'CCDC 2024828'
loop_
_audit_author_name
_audit_author_address
'Denis G. Samsonenko'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H47 N4 O12.5 Tb2'
_chemical_formula_weight         1149.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4023(5)
_cell_length_b                   17.5671(8)
_cell_length_c                   12.2985(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.709(6)
_cell_angle_gamma                90
_cell_volume                     2183.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5814
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      29.30

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             1138
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.281
_shelx_estimated_absorpt_T_min   0.546
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            12350
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.410
_diffrn_reflns_theta_max         29.601
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5212
_reflns_number_gt                4452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+0.2190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5212
_refine_ls_number_parameters     291
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0433
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Tb1 Tb 0.48223(2) 0.43562(2) 0.36668(2) 0.00690(4) Uani 1 1 d . . . . .
O1 O 0.46642(16) 0.36311(10) 0.52433(14) 0.0134(4) Uani 1 1 d . . . . .
O2 O 0.50819(16) 0.43442(10) 0.68031(14) 0.0130(4) Uani 1 1 d . . . . .
O3 O 0.16344(16) 0.15875(10) 0.88848(14) 0.0137(4) Uani 1 1 d . . . . .
C1 C 0.4590(2) 0.37701(15) 0.6236(2) 0.0126(5) Uani 1 1 d . . . . .
C2 C 0.3828(2) 0.32118(15) 0.6797(2) 0.0166(6) Uani 1 1 d . . . . .
H2 H 0.326603 0.352462 0.718250 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4733(2) 0.27335(16) 0.7701(2) 0.0209(6) Uani 1 1 d . . . . .
H3A H 0.531123 0.307436 0.824748 0.025 Uiso 1 1 calc R U . . .
H3AB H 0.530542 0.240997 0.735421 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3931(2) 0.22281(16) 0.8312(2) 0.0171(6) Uani 1 1 d . . . . .
H4A H 0.454031 0.188934 0.883778 0.021 Uiso 1 1 calc R U . . .
H4AB H 0.346573 0.255267 0.875444 0.021 Uiso 1 1 calc R U . . .
C5 C 0.2917(2) 0.17445(15) 0.7497(2) 0.0134(5) Uani 1 1 d . . . . .
H5 H 0.340618 0.136919 0.713405 0.016 Uiso 1 1 calc R U . . .
C6 C 0.2044(2) 0.22358(16) 0.6575(2) 0.0171(6) Uani 1 1 d . . . . .
H6A H 0.144475 0.190284 0.603144 0.021 Uiso 1 1 calc R U . . .
H6AB H 0.149376 0.258080 0.691208 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2891(2) 0.27045(15) 0.5968(2) 0.0154(6) Uani 1 1 d . . . . .
H7A H 0.340687 0.236043 0.559497 0.018 Uiso 1 1 calc R U . . .
H7AB H 0.231396 0.302220 0.538617 0.018 Uiso 1 1 calc R U . . .
C8 C 0.1984(2) 0.13085(15) 0.8051(2) 0.0118(5) Uani 1 1 d . . . . .
O4 O 0.15061(16) 0.06843(10) 0.76174(15) 0.0151(4) Uani 1 1 d . . . . .
O5 O 0.63951(14) 0.49104(10) 0.51271(14) 0.0102(4) Uani 1 1 d . . . . .
O6 O 0.76180(16) 0.55212(11) 0.65544(15) 0.0170(4) Uani 1 1 d . . . . .
C9 C 0.7532(2) 0.51192(14) 0.5699(2) 0.0102(5) Uani 1 1 d . . . . .
C10 C 0.8729(2) 0.48742(15) 0.5291(2) 0.0109(5) Uani 1 1 d . . . . .
H10 H 0.857753 0.433684 0.502244 0.013 Uiso 1 1 calc R U . . .
C11 C 1.0021(2) 0.48906(16) 0.6198(2) 0.0130(5) Uani 1 1 d . . . . .
H11A H 1.018831 0.541360 0.649809 0.016 Uiso 1 1 calc R U . . .
H11B H 0.994472 0.455029 0.682145 0.016 Uiso 1 1 calc R U . . .
C12 C 0.8830(2) 0.53667(15) 0.4281(2) 0.0121(5) Uani 1 1 d . . . . .
H12A H 0.799490 0.532934 0.369638 0.015 Uiso 1 1 calc R U . . .
H12B H 0.895837 0.590588 0.451609 0.015 Uiso 1 1 calc R U . . .
N1 N 0.38914(19) 0.30936(13) 0.27826(18) 0.0167(5) Uani 1 1 d . . . . .
C13 C 0.4078(3) 0.24613(16) 0.3406(3) 0.0215(6) Uani 1 1 d . . . . .
H13 H 0.458900 0.249537 0.415483 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3563(3) 0.17595(17) 0.3014(3) 0.0299(8) Uani 1 1 d . . . . .
H14 H 0.371353 0.132322 0.348327 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2827(3) 0.17096(19) 0.1928(3) 0.0335(8) Uani 1 1 d . . . . .
H15 H 0.244814 0.123796 0.163799 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2648(3) 0.2349(2) 0.1269(3) 0.0305(8) Uani 1 1 d . . . . .
H16 H 0.215572 0.232033 0.051310 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3189(2) 0.30390(17) 0.1708(2) 0.0202(6) Uani 1 1 d . . . . .
C18 C 0.3075(2) 0.37462(18) 0.1026(2) 0.0231(7) Uani 1 1 d . . . . .
C19 C 0.2421(3) 0.3767(2) -0.0104(3) 0.0393(9) Uani 1 1 d . . . . .
H19 H 0.196750 0.332817 -0.045092 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2433(3) 0.4423(3) -0.0716(3) 0.0466(10) Uani 1 1 d . . . . .
H20 H 0.198913 0.444229 -0.148533 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3093(3) 0.5046(2) -0.0197(3) 0.0419(9) Uani 1 1 d . . . . .
H21 H 0.314345 0.550012 -0.060491 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3689(3) 0.5002(2) 0.0938(2) 0.0302(7) Uani 1 1 d . . . . .
H22 H 0.411592 0.544294 0.130196 0.036 Uiso 1 1 calc R U . . .
N2 N 0.3691(2) 0.43694(14) 0.15441(18) 0.0187(5) Uani 1 1 d . . . . .
O1W O 0.9624(7) 0.5340(7) 0.8737(7) 0.046(3) Uani 0.25 1 d . U P . .


_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
Tb1 Tb1 3.9282(3) 3_666 ?
Tb1 O1 2.3579(17) . ?
Tb1 O2 2.3628(17) 3_666 ?
Tb1 O3 2.4767(16) 4_665 ?
Tb1 C8 2.793(2) 4_665 ?
Tb1 O4 2.4104(16) 4_665 ?
Tb1 O5 2.5208(15) 3_666 ?
Tb1 O5 2.3361(16) . ?
Tb1 O6 2.4974(16) 3_666 ?
Tb1 C9 2.891(2) 3_666 ?
Tb1 N1 2.558(2) . ?
Tb1 N2 2.597(2) . ?
O1 C1 1.265(3) . ?
O2 C1 1.263(3) . ?
O3 C8 1.265(3) . ?
C1 C2 1.525(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.527(4) . ?
C2 C7 1.521(4) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 C4 1.532(3) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 C5 1.529(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.539(3) . ?
C5 C8 1.519(3) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 C7 1.524(3) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 O4 1.268(3) . ?
O5 C9 1.278(3) . ?
O6 C9 1.252(3) . ?
C9 C10 1.512(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.531(3) . ?
C10 C12 1.537(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(3) 3_766 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N1 C13 1.337(4) . ?
N1 C17 1.353(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(4) . ?
C17 C18 1.488(4) . ?
C18 C19 1.395(4) . ?
C18 N2 1.350(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(4) . ?
C22 H22 0.9500 . ?
C22 N2 1.338(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 Tb1 68.64(4) . 3_666 ?
O1 Tb1 O2 137.58(6) . 3_666 ?
O1 Tb1 O3 75.46(5) . 4_665 ?
O1 Tb1 C8 102.39(7) . 4_665 ?
O1 Tb1 O4 128.72(6) . 4_665 ?
O1 Tb1 O5 69.49(6) . 3_666 ?
O1 Tb1 O6 82.47(6) . 3_666 ?
O1 Tb1 C9 73.86(6) . 3_666 ?
O1 Tb1 N1 77.76(7) . . ?
O1 Tb1 N2 136.72(7) . . ?
O2 Tb1 Tb1 69.31(4) 3_666 3_666 ?
O2 Tb1 O3 126.73(5) 3_666 4_665 ?
O2 Tb1 C8 104.74(7) 3_666 4_665 ?
O2 Tb1 O4 79.60(6) 3_666 4_665 ?
O2 Tb1 O5 72.92(5) 3_666 3_666 ?
O2 Tb1 O6 89.47(6) 3_666 3_666 ?
O2 Tb1 C9 81.11(6) 3_666 3_666 ?
O2 Tb1 N1 140.14(7) 3_666 . ?
O2 Tb1 N2 77.34(7) 3_666 . ?
O3 Tb1 Tb1 112.11(4) 4_665 3_666 ?
O3 Tb1 C8 26.93(6) 4_665 4_665 ?
O3 Tb1 O5 138.94(5) 4_665 3_666 ?
O3 Tb1 O6 142.88(6) 4_665 3_666 ?
O3 Tb1 C9 148.85(6) 4_665 3_666 ?
O3 Tb1 N1 70.56(6) 4_665 . ?
O3 Tb1 N2 105.47(6) 4_665 . ?
C8 Tb1 Tb1 123.00(5) 4_665 3_666 ?
C8 Tb1 C9 173.83(7) 4_665 3_666 ?
O4 Tb1 Tb1 121.83(4) 4_665 3_666 ?
O4 Tb1 O3 53.65(6) 4_665 4_665 ?
O4 Tb1 C8 26.95(7) 4_665 4_665 ?
O4 Tb1 O5 149.35(6) 4_665 3_666 ?
O4 Tb1 O6 142.47(6) 4_665 3_666 ?
O4 Tb1 C9 157.39(6) 4_665 3_666 ?
O4 Tb1 N1 89.81(6) 4_665 . ?
O4 Tb1 N2 71.08(6) 4_665 . ?
O5 Tb1 Tb1 34.46(4) 3_666 3_666 ?
O5 Tb1 Tb1 37.64(4) . 3_666 ?
O5 Tb1 O1 76.44(6) . . ?
O5 Tb1 O2 73.92(6) . 3_666 ?
O5 Tb1 O3 79.59(6) . 4_665 ?
O5 Tb1 C8 85.44(6) . 4_665 ?
O5 Tb1 C8 157.27(6) 3_666 4_665 ?
O5 Tb1 O4 87.62(6) . 4_665 ?
O5 Tb1 O5 72.10(5) . 3_666 ?
O5 Tb1 O6 123.81(5) . 3_666 ?
O5 Tb1 C9 26.19(6) 3_666 3_666 ?
O5 Tb1 C9 98.25(6) . 3_666 ?
O5 Tb1 N1 120.07(6) 3_666 . ?
O5 Tb1 N1 144.48(7) . . ?
O5 Tb1 N2 114.56(6) 3_666 . ?
O5 Tb1 N2 146.83(7) . . ?
O6 Tb1 Tb1 86.18(4) 3_666 3_666 ?
O6 Tb1 C8 150.39(6) 3_666 4_665 ?
O6 Tb1 O5 51.73(5) 3_666 3_666 ?
O6 Tb1 C9 25.56(6) 3_666 3_666 ?
O6 Tb1 N1 75.87(6) 3_666 . ?
O6 Tb1 N2 71.51(6) 3_666 . ?
C9 Tb1 Tb1 60.63(5) 3_666 3_666 ?
N1 Tb1 Tb1 143.66(5) . 3_666 ?
N1 Tb1 C8 76.71(7) . 4_665 ?
N1 Tb1 C9 97.56(7) . 3_666 ?
N1 Tb1 N2 62.91(8) . . ?
N2 Tb1 Tb1 139.87(5) . 3_666 ?
N2 Tb1 C8 86.18(7) . 4_665 ?
N2 Tb1 C9 93.27(7) . 3_666 ?
C1 O1 Tb1 136.16(16) . . ?
C1 O2 Tb1 132.17(16) . 3_666 ?
C8 O3 Tb1 90.59(14) . 4_566 ?
O1 C1 C2 118.0(2) . . ?
O2 C1 O1 125.3(2) . . ?
O2 C1 C2 116.7(2) . . ?
C1 C2 H2 106.6 . . ?
C1 C2 C3 112.7(2) . . ?
C3 C2 H2 106.6 . . ?
C7 C2 C1 113.1(2) . . ?
C7 C2 H2 106.6 . . ?
C7 C2 C3 110.6(2) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3AB 109.4 . . ?
C2 C3 C4 111.3(2) . . ?
H3A C3 H3AB 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3AB 109.4 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4AB 109.3 . . ?
H4A C4 H4AB 107.9 . . ?
C5 C4 C3 111.8(2) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4AB 109.3 . . ?
C4 C5 H5 108.3 . . ?
C4 C5 C6 111.5(2) . . ?
C6 C5 H5 108.3 . . ?
C8 C5 C4 113.6(2) . . ?
C8 C5 H5 108.3 . . ?
C8 C5 C6 106.56(19) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6AB 109.5 . . ?
H6A C6 H6AB 108.1 . . ?
C7 C6 C5 110.8(2) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6AB 109.5 . . ?
C2 C7 C6 109.9(2) . . ?
C2 C7 H7A 109.7 . . ?
C2 C7 H7AB 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7AB 109.7 . . ?
H7A C7 H7AB 108.2 . . ?
O3 C8 Tb1 62.47(12) . 4_566 ?
O3 C8 C5 120.3(2) . . ?
O3 C8 O4 121.1(2) . . ?
C5 C8 Tb1 166.86(16) . 4_566 ?
O4 C8 Tb1 59.48(12) . 4_566 ?
O4 C8 C5 118.4(2) . . ?
C8 O4 Tb1 93.57(14) . 4_566 ?
Tb1 O5 Tb1 107.90(5) . 3_666 ?
C9 O5 Tb1 93.29(14) . 3_666 ?
C9 O5 Tb1 158.59(15) . . ?
C9 O6 Tb1 95.07(13) . 3_666 ?
O5 C9 Tb1 60.52(11) . 3_666 ?
O5 C9 C10 117.6(2) . . ?
O6 C9 Tb1 59.38(11) . 3_666 ?
O6 C9 O5 119.8(2) . . ?
O6 C9 C10 122.6(2) . . ?
C10 C9 Tb1 175.96(17) . 3_666 ?
C9 C10 H10 107.5 . . ?
C9 C10 C11 113.7(2) . . ?
C9 C10 C12 109.13(19) . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 111.22(19) . . ?
C12 C10 H10 107.5 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.3(2) 3_766 . ?
C12 C11 H11A 109.6 3_766 . ?
C12 C11 H11B 109.6 3_766 . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C11 C12 C10 110.9(2) 3_766 . ?
C11 C12 H12A 109.5 3_766 . ?
C11 C12 H12B 109.5 3_766 . ?
H12A C12 H12B 108.1 . . ?
C13 N1 Tb1 119.19(17) . . ?
C13 N1 C17 118.2(2) . . ?
C17 N1 Tb1 122.62(19) . . ?
N1 C13 H13 118.4 . . ?
N1 C13 C14 123.2(3) . . ?
C14 C13 H13 118.4 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
N1 C17 C16 121.1(3) . . ?
N1 C17 C18 116.3(2) . . ?
C16 C17 C18 122.5(3) . . ?
C19 C18 C17 122.5(3) . . ?
N2 C18 C17 116.5(2) . . ?
N2 C18 C19 121.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.7(4) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 118.4 . . ?
N2 C22 C21 123.2(3) . . ?
N2 C22 H22 118.4 . . ?
C18 N2 Tb1 121.25(19) . . ?
C22 N2 Tb1 120.51(19) . . ?
C22 N2 C18 118.2(2) . . ?

_refine_diff_density_max         0.640
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.107


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_DP-469-78
_database_code_depnum_ccdc_archive 'CCDC 2024827'
loop_
_audit_author_name
_audit_author_address
'Denis G. Samsonenko'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H46 Eu2 N4 O12'
_chemical_formula_weight         1126.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4401(3)
_cell_length_b                   17.6295(5)
_cell_length_c                   12.3060(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.832(3)
_cell_angle_gamma                90
_cell_volume                     2199.28(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5722
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.71

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.892
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            11086
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.059
_diffrn_reflns_theta_max         28.984
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4836
_reflns_number_gt                4139
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4836
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.48145(2) 0.43554(2) 0.36619(2) 0.00831(4) Uani 1 1 d . . . . .
O1 O 0.46722(17) 0.36275(11) 0.52563(15) 0.0155(4) Uani 1 1 d . . . . .
O2 O 0.50836(17) 0.43395(12) 0.68122(15) 0.0155(4) Uani 1 1 d . . . . .
C1 C 0.4594(2) 0.37692(18) 0.6243(2) 0.0150(6) Uani 1 1 d . . . . .
C2 C 0.3823(3) 0.32203(18) 0.6803(2) 0.0176(7) Uani 1 1 d . . . . .
H2 H 0.326010 0.353427 0.718182 0.021 Uiso 1 1 calc R U . . .
C3 C 0.4715(3) 0.27404(19) 0.7706(2) 0.0236(7) Uani 1 1 d . . . . .
H3A H 0.528291 0.241599 0.736045 0.028 Uiso 1 1 calc R U . . .
H3AB H 0.529413 0.307734 0.825533 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3910(3) 0.22423(18) 0.8307(2) 0.0198(7) Uani 1 1 d . . . . .
H4A H 0.343728 0.256867 0.873713 0.024 Uiso 1 1 calc R U . . .
H4AB H 0.451534 0.190994 0.884472 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2910(2) 0.17510(17) 0.7496(2) 0.0152(6) Uani 1 1 d . . . . .
H5 H 0.340556 0.137874 0.713891 0.018 Uiso 1 1 calc R U . . .
C6 C 0.2051(3) 0.22413(18) 0.6569(2) 0.0193(7) Uani 1 1 d . . . . .
H6A H 0.145722 0.190983 0.602172 0.023 Uiso 1 1 calc R U . . .
H6AB H 0.149730 0.258464 0.690123 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2898(3) 0.27085(18) 0.5972(2) 0.0184(7) Uani 1 1 d . . . . .
H7A H 0.232438 0.302180 0.538405 0.022 Uiso 1 1 calc R U . . .
H7AB H 0.342025 0.236607 0.560766 0.022 Uiso 1 1 calc R U . . .
C8 C 0.1984(2) 0.13150(18) 0.8042(2) 0.0131(6) Uani 1 1 d . . . . .
O3 O 0.16201(16) 0.15931(12) 0.88618(15) 0.0159(5) Uani 1 1 d . . . . .
O4 O 0.15134(17) 0.06957(12) 0.76034(16) 0.0186(5) Uani 1 1 d . . . . .
O5 O 0.64069(15) 0.49133(11) 0.51231(15) 0.0116(4) Uani 1 1 d . . . . .
O6 O 0.76257(16) 0.55281(13) 0.65382(16) 0.0198(5) Uani 1 1 d . . . . .
C9 C 0.7540(2) 0.51230(17) 0.5696(2) 0.0119(6) Uani 1 1 d . . . . .
C10 C 0.8733(2) 0.48763(17) 0.5290(2) 0.0121(6) Uani 1 1 d . . . . .
H10 H 0.858448 0.433929 0.502888 0.015 Uiso 1 1 calc R U . . .
C11 C 1.0014(2) 0.48988(18) 0.6193(2) 0.0157(6) Uani 1 1 d . . . . .
H11A H 0.993820 0.456459 0.682140 0.019 Uiso 1 1 calc R U . . .
H11B H 1.017783 0.542217 0.648469 0.019 Uiso 1 1 calc R U . . .
C12 C 0.8838(2) 0.53614(18) 0.4278(2) 0.0153(6) Uani 1 1 d . . . . .
H12A H 0.800739 0.532205 0.369042 0.018 Uiso 1 1 calc R U . . .
H12B H 0.896562 0.589976 0.450719 0.018 Uiso 1 1 calc R U . . .
N1 N 0.3861(2) 0.30939(15) 0.27602(19) 0.0179(6) Uani 1 1 d . . . . .
C13 C 0.4040(3) 0.24681(19) 0.3373(3) 0.0241(7) Uani 1 1 d . . . . .
H13 H 0.454800 0.250247 0.412333 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3531(3) 0.1767(2) 0.2986(3) 0.0321(8) Uani 1 1 d . . . . .
H14 H 0.367783 0.133246 0.345688 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2807(3) 0.1721(2) 0.1899(3) 0.0390(10) Uani 1 1 d . . . . .
H15 H 0.243499 0.125044 0.160358 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2626(3) 0.2357(2) 0.1247(3) 0.0341(9) Uani 1 1 d . . . . .
H16 H 0.213574 0.232874 0.049055 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3158(2) 0.3043(2) 0.1687(2) 0.0228(8) Uani 1 1 d . . . . .
C18 C 0.3047(3) 0.3745(2) 0.1015(2) 0.0242(8) Uani 1 1 d . . . . .
C19 C 0.2383(3) 0.3769(3) -0.0113(3) 0.0419(11) Uani 1 1 d . . . . .
H19 H 0.191764 0.333555 -0.046070 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2406(4) 0.4422(3) -0.0718(3) 0.0515(12) Uani 1 1 d . . . . .
H20 H 0.196194 0.444320 -0.148666 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3071(4) 0.5039(3) -0.0206(3) 0.0472(11) Uani 1 1 d . . . . .
H21 H 0.312331 0.549019 -0.061486 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3668(3) 0.4993(2) 0.0923(3) 0.0338(9) Uani 1 1 d . . . . .
H22 H 0.409991 0.543031 0.128663 0.041 Uiso 1 1 calc R U . . .
N2 N 0.3669(2) 0.43634(17) 0.15274(19) 0.0217(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu1 3.9437(3) 3_666 ?
Eu1 O1 2.3785(19) . ?
Eu1 O2 2.382(2) 3_666 ?
Eu1 C8 2.817(3) 4_665 ?
Eu1 O3 2.4875(18) 4_665 ?
Eu1 O4 2.4404(18) 4_665 ?
Eu1 O5 2.3528(16) . ?
Eu1 O5 2.5367(18) 3_666 ?
Eu1 O6 2.5085(17) 3_666 ?
Eu1 C9 2.906(3) 3_666 ?
Eu1 N1 2.577(2) . ?
Eu1 N2 2.613(2) . ?
O1 C1 1.262(3) . ?
O2 C1 1.261(3) . ?
C1 C2 1.524(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.524(4) . ?
C2 C7 1.523(4) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 C4 1.523(4) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 C5 1.529(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.537(4) . ?
C5 C8 1.513(4) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 C7 1.520(4) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 O3 1.259(3) . ?
C8 O4 1.264(3) . ?
O5 C9 1.279(3) . ?
O6 C9 1.244(3) . ?
C9 C10 1.512(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.521(3) . ?
C10 C12 1.537(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(4) 3_766 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N1 C13 1.324(4) . ?
N1 C17 1.352(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 C18 1.479(5) . ?
C18 C19 1.395(4) . ?
C18 N2 1.346(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.360(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C22 N2 1.336(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 Eu1 68.60(5) . 3_666 ?
O1 Eu1 O2 137.58(6) . 3_666 ?
O1 Eu1 C8 102.11(8) . 4_665 ?
O1 Eu1 O3 75.59(6) . 4_665 ?
O1 Eu1 O4 128.11(6) . 4_665 ?
O1 Eu1 O5 69.43(6) . 3_666 ?
O1 Eu1 O6 82.12(6) . 3_666 ?
O1 Eu1 C9 73.91(7) . 3_666 ?
O1 Eu1 N1 78.22(7) . . ?
O1 Eu1 N2 136.74(7) . . ?
O2 Eu1 Eu1 69.31(4) 3_666 3_666 ?
O2 Eu1 C8 104.66(8) 3_666 4_665 ?
O2 Eu1 O3 126.60(6) 3_666 4_665 ?
O2 Eu1 O4 79.87(7) 3_666 4_665 ?
O2 Eu1 O5 73.24(6) 3_666 3_666 ?
O2 Eu1 O6 90.04(7) 3_666 3_666 ?
O2 Eu1 C9 81.44(7) 3_666 3_666 ?
O2 Eu1 N1 139.76(7) 3_666 . ?
O2 Eu1 N2 77.59(8) 3_666 . ?
C8 Eu1 Eu1 122.90(5) 4_665 3_666 ?
C8 Eu1 C9 173.61(8) 4_665 3_666 ?
O3 Eu1 Eu1 112.58(4) 4_665 3_666 ?
O3 Eu1 C8 26.54(7) 4_665 4_665 ?
O3 Eu1 O5 139.39(6) 4_665 3_666 ?
O3 Eu1 O6 142.42(7) 4_665 3_666 ?
O3 Eu1 C9 148.90(7) 4_665 3_666 ?
O3 Eu1 N1 70.61(7) 4_665 . ?
O3 Eu1 N2 104.90(7) 4_665 . ?
O4 Eu1 Eu1 121.88(5) 4_665 3_666 ?
O4 Eu1 C8 26.61(7) 4_665 4_665 ?
O4 Eu1 O3 52.97(6) 4_665 4_665 ?
O4 Eu1 O5 149.91(7) 4_665 3_666 ?
O4 Eu1 O6 143.25(6) 4_665 3_666 ?
O4 Eu1 C9 157.96(7) 4_665 3_666 ?
O4 Eu1 N1 89.63(7) 4_665 . ?
O4 Eu1 N2 71.35(7) 4_665 . ?
O5 Eu1 Eu1 34.69(4) 3_666 3_666 ?
O5 Eu1 Eu1 37.85(4) . 3_666 ?
O5 Eu1 O1 76.53(6) . . ?
O5 Eu1 O2 73.66(6) . 3_666 ?
O5 Eu1 C8 85.15(7) . 4_665 ?
O5 Eu1 C8 157.35(6) 3_666 4_665 ?
O5 Eu1 O3 79.93(6) . 4_665 ?
O5 Eu1 O4 87.27(6) . 4_665 ?
O5 Eu1 O5 72.54(6) . 3_666 ?
O5 Eu1 O6 123.80(6) . 3_666 ?
O5 Eu1 C9 26.07(6) 3_666 3_666 ?
O5 Eu1 C9 98.58(7) . 3_666 ?
O5 Eu1 N1 119.71(6) 3_666 . ?
O5 Eu1 N1 145.04(7) . . ?
O5 Eu1 N2 114.57(7) 3_666 . ?
O5 Eu1 N2 146.72(8) . . ?
O6 Eu1 Eu1 85.96(4) 3_666 3_666 ?
O6 Eu1 C8 150.60(7) 3_666 4_665 ?
O6 Eu1 O5 51.28(6) 3_666 3_666 ?
O6 Eu1 C9 25.22(6) 3_666 3_666 ?
O6 Eu1 N1 75.51(7) 3_666 . ?
O6 Eu1 N2 71.99(7) 3_666 . ?
C9 Eu1 Eu1 60.74(5) 3_666 3_666 ?
N1 Eu1 Eu1 143.88(5) . 3_666 ?
N1 Eu1 C8 76.94(7) . 4_665 ?
N1 Eu1 C9 97.20(7) . 3_666 ?
N1 Eu1 N2 62.29(8) . . ?
N2 Eu1 Eu1 140.02(6) . 3_666 ?
N2 Eu1 C8 86.25(7) . 4_665 ?
N2 Eu1 C9 93.31(7) . 3_666 ?
C1 O1 Eu1 135.94(19) . . ?
C1 O2 Eu1 132.06(17) . 3_666 ?
O1 C1 C2 118.2(3) . . ?
O2 C1 O1 125.5(3) . . ?
O2 C1 C2 116.3(3) . . ?
C1 C2 H2 107.0 . . ?
C3 C2 C1 112.6(2) . . ?
C3 C2 H2 107.0 . . ?
C7 C2 C1 113.1(2) . . ?
C7 C2 H2 107.0 . . ?
C7 C2 C3 109.8(3) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3AB 109.4 . . ?
H3A C3 H3AB 108.0 . . ?
C4 C3 C2 111.2(2) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3AB 109.4 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4AB 109.1 . . ?
C3 C4 C5 112.3(2) . . ?
H4A C4 H4AB 107.9 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4AB 109.1 . . ?
C4 C5 H5 108.3 . . ?
C4 C5 C6 110.6(2) . . ?
C6 C5 H5 108.3 . . ?
C8 C5 C4 114.0(2) . . ?
C8 C5 H5 108.3 . . ?
C8 C5 C6 107.1(2) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6AB 109.4 . . ?
H6A C6 H6AB 108.0 . . ?
C7 C6 C5 111.1(2) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6AB 109.4 . . ?
C2 C7 H7A 109.6 . . ?
C2 C7 H7AB 109.6 . . ?
C6 C7 C2 110.2(2) . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7AB 109.6 . . ?
H7A C7 H7AB 108.1 . . ?
C5 C8 Eu1 166.98(17) . 4_566 ?
O3 C8 Eu1 61.98(13) . 4_566 ?
O3 C8 C5 120.4(3) . . ?
O3 C8 O4 121.2(2) . . ?
O4 C8 Eu1 59.85(14) . 4_566 ?
O4 C8 C5 118.3(3) . . ?
C8 O3 Eu1 91.47(16) . 4_566 ?
C8 O4 Eu1 93.54(16) . 4_566 ?
Eu1 O5 Eu1 107.46(6) . 3_666 ?
C9 O5 Eu1 93.28(15) . 3_666 ?
C9 O5 Eu1 159.07(17) . . ?
C9 O6 Eu1 95.54(14) . 3_666 ?
O5 C9 Eu1 60.65(13) . 3_666 ?
O5 C9 C10 117.5(2) . . ?
O6 C9 Eu1 59.24(13) . 3_666 ?
O6 C9 O5 119.9(2) . . ?
O6 C9 C10 122.7(2) . . ?
C10 C9 Eu1 176.31(19) . 3_666 ?
C9 C10 H10 107.6 . . ?
C9 C10 C11 113.6(2) . . ?
C9 C10 C12 109.4(2) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 110.9(2) . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C12 110.4(2) . 3_766 ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 3_766 . ?
C12 C11 H11B 109.6 3_766 . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C11 C12 C10 110.9(2) 3_766 . ?
C11 C12 H12A 109.5 3_766 . ?
C11 C12 H12B 109.5 3_766 . ?
H12A C12 H12B 108.1 . . ?
C13 N1 Eu1 119.10(19) . . ?
C13 N1 C17 118.1(3) . . ?
C17 N1 Eu1 122.8(2) . . ?
N1 C13 H13 118.1 . . ?
N1 C13 C14 123.9(3) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.7(4) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
N1 C17 C16 120.9(3) . . ?
N1 C17 C18 116.2(3) . . ?
C16 C17 C18 122.8(3) . . ?
C19 C18 C17 122.3(3) . . ?
N2 C18 C17 116.8(3) . . ?
N2 C18 C19 120.8(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.4(4) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 118.4 . . ?
N2 C22 C21 123.3(4) . . ?
N2 C22 H22 118.4 . . ?
C18 N2 Eu1 121.4(2) . . ?
C22 N2 Eu1 120.2(2) . . ?
C22 N2 C18 118.4(3) . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.108


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_va21-2
_database_code_depnum_ccdc_archive 'CCDC 2024830'
loop_
_audit_author_name
_audit_author_address
'Denis G. Samsonenko'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49.5 H49.5 Eu2 N4.5 O12.5'
_chemical_formula_weight         1211.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0046 0.0022 'Calculated with ShelXle (H\"ubschle, 2011)'
H H 0.0000 0.0000 'Calculated with ShelXle (H\"ubschle, 2011)'
N N 0.0087 0.0044 'Calculated with ShelXle (H\"ubschle, 2011)'
O O 0.0147 0.0080 'Calculated with ShelXle (H\"ubschle, 2011)'
Eu Eu -0.0670 4.4658 'Calculated with ShelXle (H\"ubschle, 2011)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.423(10)
_cell_length_b                   17.902(9)
_cell_length_c                   12.892(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.11(4)
_cell_angle_gamma                90
_cell_volume                     2375(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9440
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.552
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7769
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?

_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79272
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_detector_area_resol_mean 12.4
_diffrn_reflns_number            12044
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.304
_diffrn_reflns_theta_max         30.977
_diffrn_reflns_theta_full        28.500
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             5239
_reflns_number_gt                4611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+8.3260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0201(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5239
_refine_ls_number_parameters     598
_refine_ls_number_restraints     1889
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.48769(3) 0.55415(2) 0.36687(2) 0.03557(16) Uani 1 1 d . . . . .
O11 O 0.5133(5) 0.4246(2) 0.3443(4) 0.0476(10) Uani 1 1 d . . . . .
C11 C 0.5620(6) 0.3700(3) 0.4005(5) 0.0460(14) Uani 1 1 d . . . . .
O12 O 0.5568(5) 0.3619(2) 0.4972(4) 0.0517(11) Uani 1 1 d . . . . .
C12 C 0.6340(7) 0.3130(4) 0.3438(6) 0.0548(17) Uani 1 1 d . . . . .
H12 H 0.683716 0.341566 0.296591 0.066 Uiso 1 1 calc R U . . .
O13 O 0.8451(5) 0.1510(3) 0.1347(5) 0.0637(14) Uani 1 1 d . . . . .
C13 C 0.5406(8) 0.2617(4) 0.2741(8) 0.074(3) Uani 1 1 d . . . . .
H13A H 0.478304 0.292347 0.225906 0.089 Uiso 1 1 calc R U . . .
H13B H 0.490616 0.231819 0.318424 0.089 Uiso 1 1 calc R U . . .
C14 C 0.6132(8) 0.2091(5) 0.2095(8) 0.074(2) Uani 1 1 d . . . . .
H14A H 0.550210 0.174045 0.169801 0.089 Uiso 1 1 calc R U . . .
H14B H 0.652725 0.238811 0.158043 0.089 Uiso 1 1 calc R U . . .
O14 O 0.8338(7) 0.0551(3) 0.2375(5) 0.0690(16) Uani 1 1 d . . . . .
C15 C 0.7175(8) 0.1652(4) 0.2765(8) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.675447 0.130312 0.321578 0.086 Uiso 1 1 calc R U . . .
C16 C 0.8095(8) 0.2175(4) 0.3487(8) 0.067(2) Uani 1 1 d . . . . .
H16A H 0.874494 0.187474 0.395298 0.080 Uiso 1 1 calc R U . . .
H16B H 0.856551 0.250256 0.305492 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7317(8) 0.2658(4) 0.4157(7) 0.0618(19) Uani 1 1 d . . . . .
H17A H 0.685680 0.233319 0.459930 0.074 Uiso 1 1 calc R U . . .
H17B H 0.791510 0.298662 0.462629 0.074 Uiso 1 1 calc R U . . .
C18 C 0.8023(6) 0.1173(3) 0.2084(5) 0.0441(14) Uani 1 1 d . . . . .
O21 O 0.6390(4) 0.5142(2) 0.5099(3) 0.0397(9) Uani 1 1 d . . . . .
C21 C 0.7488(5) 0.4994(3) 0.5671(4) 0.0356(11) Uani 1 1 d . . . . .
C22 C 0.8708(5) 0.5187(3) 0.5243(5) 0.0401(12) Uani 1 1 d . . . . .
H22 H 0.858850 0.568983 0.490396 0.048 Uiso 1 1 calc R U . . .
O22 O 0.7505(4) 0.4661(3) 0.6530(4) 0.0473(10) Uani 1 1 d . . . . .
C23 C 0.9900(6) 0.5216(4) 0.6079(5) 0.0432(13) Uani 1 1 d . . . . .
H23A H 1.001000 0.472912 0.644702 0.052 Uiso 1 1 calc R U . . .
H23B H 0.977945 0.560387 0.660227 0.052 Uiso 1 1 calc R U . . .
C24 C 1.1114(6) 0.5390(4) 0.5609(5) 0.0433(13) Uani 1 1 d . . . . .
H24A H 1.188300 0.538146 0.616913 0.052 Uiso 1 1 calc R U . . .
H24B H 1.104202 0.589677 0.529772 0.052 Uiso 1 1 calc R U . . .
N31 N 0.400(2) 0.5280(11) 0.170(2) 0.052(2) Uani 0.3333 1 d D U P A 1
N32 N 0.381(4) 0.6659(15) 0.2561(19) 0.045(2) Uani 0.3333 1 d D U P A 1
C31 C 0.418(3) 0.4578(14) 0.1350(16) 0.055(2) Uani 0.3333 1 d D U P A 1
H31 H 0.455938 0.421244 0.184072 0.066 Uiso 0.3333 1 calc R U P A 1
C32 C 0.384(3) 0.4368(13) 0.0290(14) 0.063(3) Uani 0.3333 1 d D U P A 1
H32 H 0.401935 0.389299 0.001953 0.075 Uiso 0.3333 1 calc R U P A 1
C33 C 0.318(3) 0.4946(11) -0.0323(17) 0.063(3) Uani 0.3333 1 d D U P A 1
H33 H 0.283199 0.483032 -0.103038 0.075 Uiso 0.3333 1 calc R U P A 1
C34 C 0.301(3) 0.5681(11) 0.0024(15) 0.059(2) Uani 0.3333 1 d D U P A 1
C35 C 0.241(3) 0.6292(12) -0.0555(18) 0.061(2) Uani 0.3333 1 d D U P A 1
H35 H 0.211454 0.621737 -0.128197 0.073 Uiso 0.3333 1 calc R U P A 1
C36 C 0.223(3) 0.7006(13) -0.0139(15) 0.058(2) Uani 0.3333 1 d D U P A 1
H36 H 0.180454 0.738632 -0.057865 0.070 Uiso 0.3333 1 calc R U P A 1
C37 C 0.267(3) 0.7151(10) 0.0931(15) 0.053(2) Uani 0.3333 1 d D U P A 1
C38 C 0.264(3) 0.7854(11) 0.1414(15) 0.050(2) Uani 0.3333 1 d D U P A 1
H38 H 0.223307 0.825970 0.101664 0.060 Uiso 0.3333 1 calc R U P A 1
C39 C 0.320(3) 0.7975(14) 0.2465(15) 0.050(2) Uani 0.3333 1 d D U P A 1
H39 H 0.319912 0.845227 0.278859 0.060 Uiso 0.3333 1 calc R U P A 1
C3A C 0.375(4) 0.7341(13) 0.3006(16) 0.047(2) Uani 0.3333 1 d D U P A 1
H3A H 0.409825 0.739403 0.372840 0.056 Uiso 0.3333 1 calc R U P A 1
C3B C 0.329(3) 0.6558(10) 0.1537(18) 0.050(2) Uani 0.3333 1 d D U P A 1
C3C C 0.344(3) 0.5847(10) 0.1092(15) 0.053(2) Uani 0.3333 1 d D U P A 1
N41 N 0.419(2) 0.5510(9) 0.1697(15) 0.051(2) Uani 0.3333 1 d D U P A 2
N42 N 0.393(3) 0.6760(11) 0.2808(13) 0.043(2) Uani 0.3333 1 d D U P A 2
C41 C 0.441(2) 0.4882(12) 0.1156(13) 0.055(2) Uani 0.3333 1 d D U P A 2
H41 H 0.489198 0.448550 0.151618 0.066 Uiso 0.3333 1 calc R U P A 2
C42 C 0.393(2) 0.4803(12) 0.0078(13) 0.058(2) Uani 0.3333 1 d D U P A 2
H42 H 0.408656 0.436546 -0.029975 0.070 Uiso 0.3333 1 calc R U P A 2
C43 C 0.321(2) 0.5407(10) -0.0410(16) 0.059(2) Uani 0.3333 1 d D U P A 2
H43 H 0.284876 0.536878 -0.113318 0.071 Uiso 0.3333 1 calc R U P A 2
C44 C 0.300(2) 0.6067(10) 0.0135(12) 0.0554(19) Uani 0.3333 1 d D U P A 2
C45 C 0.236(2) 0.6687(11) -0.0392(16) 0.056(2) Uani 0.3333 1 d D U P A 2
H45 H 0.202578 0.666303 -0.112082 0.067 Uiso 0.3333 1 calc R U P A 2
C46 C 0.224(2) 0.7343(12) 0.0189(13) 0.055(2) Uani 0.3333 1 d D U P A 2
H46 H 0.175365 0.775597 -0.012604 0.066 Uiso 0.3333 1 calc R U P A 2
C47 C 0.285(2) 0.7375(11) 0.1245(13) 0.051(2) Uani 0.3333 1 d D U P A 2
C48 C 0.278(2) 0.8036(11) 0.1823(14) 0.049(2) Uani 0.3333 1 d D U P A 2
H48 H 0.236341 0.846168 0.148439 0.059 Uiso 0.3333 1 calc R U P A 2
C49 C 0.332(2) 0.8078(11) 0.2893(14) 0.049(2) Uani 0.3333 1 d D U P A 2
H49 H 0.328972 0.852112 0.329342 0.059 Uiso 0.3333 1 calc R U P A 2
C4A C 0.392(2) 0.7419(10) 0.3328(15) 0.046(2) Uani 0.3333 1 d D U P A 2
H4A H 0.435209 0.743706 0.403546 0.056 Uiso 0.3333 1 calc R U P A 2
C4B C 0.343(2) 0.6768(10) 0.1772(13) 0.047(2) Uani 0.3333 1 d D U P A 2
C4C C 0.357(2) 0.6111(9) 0.1199(12) 0.0513(19) Uani 0.3333 1 d D U P A 2
N51 N 0.376(2) 0.5163(10) 0.1715(19) 0.052(2) Uani 0.3333 1 d D U P A 3
N52 N 0.372(4) 0.6565(14) 0.2427(18) 0.046(2) Uani 0.3333 1 d D U P A 3
C51 C 0.381(2) 0.4482(13) 0.1263(16) 0.056(2) Uani 0.3333 1 d D U P A 3
H51 H 0.437861 0.411840 0.162269 0.067 Uiso 0.3333 1 calc R U P A 3
C52 C 0.307(2) 0.4282(12) 0.0288(15) 0.060(3) Uani 0.3333 1 d D U P A 3
H52 H 0.294473 0.376962 0.010691 0.072 Uiso 0.3333 1 calc R U P A 3
C53 C 0.252(3) 0.4838(9) -0.0414(16) 0.062(3) Uani 0.3333 1 d D U P A 3
H53 H 0.218708 0.473778 -0.112841 0.074 Uiso 0.3333 1 calc R U P A 3
C54 C 0.251(3) 0.5555(9) 0.0026(14) 0.059(2) Uani 0.3333 1 d D U P A 3
C55 C 0.194(2) 0.6114(10) -0.0663(17) 0.061(2) Uani 0.3333 1 d D U P A 3
H55 H 0.159375 0.599637 -0.137156 0.073 Uiso 0.3333 1 calc R U P A 3
C56 C 0.188(2) 0.6847(12) -0.0287(16) 0.058(2) Uani 0.3333 1 d D U P A 3
H56 H 0.139886 0.722808 -0.068882 0.070 Uiso 0.3333 1 calc R U P A 3
C57 C 0.258(3) 0.6983(10) 0.0721(15) 0.053(2) Uani 0.3333 1 d D U P A 3
C58 C 0.260(3) 0.7715(11) 0.1119(14) 0.052(2) Uani 0.3333 1 d D U P A 3
H58 H 0.222998 0.810786 0.067482 0.063 Uiso 0.3333 1 calc R U P A 3
C59 C 0.315(3) 0.7877(13) 0.2160(13) 0.048(2) Uani 0.3333 1 d D U P A 3
H59 H 0.316364 0.837113 0.243111 0.058 Uiso 0.3333 1 calc R U P A 3
C5A C 0.369(3) 0.7276(13) 0.2781(16) 0.047(2) Uani 0.3333 1 d D U P A 3
H5A H 0.405977 0.737392 0.349040 0.056 Uiso 0.3333 1 calc R U P A 3
C5B C 0.314(3) 0.6429(10) 0.1426(18) 0.050(2) Uani 0.3333 1 d D U P A 3
C5C C 0.316(2) 0.5690(10) 0.1051(15) 0.053(2) Uani 0.3333 1 d D U P A 3
N1G N 0.015(6) 0.5024(18) 0.007(2) 0.073(5) Uani 0.25 1 d D U P B -1
O1G O -0.081(3) 0.6180(16) -0.039(3) 0.098(6) Uani 0.25 1 d . U P B -1
C1G C -0.013(4) 0.5749(19) 0.038(4) 0.086(6) Uani 0.25 1 d D U P B -1
H1G H 0.014322 0.592813 0.107201 0.103 Uiso 0.25 1 calc R U P B -1
C2G C -0.020(3) 0.4799(18) -0.098(2) 0.067(6) Uani 0.25 1 d D U P B -1
H2GA H -0.089837 0.512084 -0.132604 0.101 Uiso 0.25 1 calc R U P B -1
H2GB H -0.050347 0.427965 -0.099784 0.101 Uiso 0.25 1 calc R U P B -1
H2GC H 0.055555 0.483758 -0.133767 0.101 Uiso 0.25 1 calc R U P B -1
C3G C 0.080(4) 0.4527(17) 0.081(3) 0.074(6) Uani 0.25 1 d D U P B -1
H3GA H 0.026189 0.408454 0.085820 0.111 Uiso 0.25 1 calc R U P B -1
H3GB H 0.098074 0.477260 0.149676 0.111 Uiso 0.25 1 calc R U P B -1
H3GC H 0.162310 0.437717 0.059079 0.111 Uiso 0.25 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O11 2.358(5) . ?
Eu1 O12 2.409(5) 3_666 ?
Eu1 O13 2.461(5) 2_655 ?
Eu1 O14 2.463(6) 2_655 ?
Eu1 O21 2.341(4) . ?
Eu1 O21 2.535(4) 3_666 ?
Eu1 O22 2.482(5) 3_666 ?
Eu1 N31 2.60(3) . ?
Eu1 N32 2.60(3) . ?
Eu1 N41 2.530(19) . ?
Eu1 N42 2.57(2) . ?
Eu1 N52 2.60(3) . ?
O11 C11 1.273(8) . ?
C11 O12 1.264(8) . ?
C11 C12 1.521(8) . ?
C12 H12 1.0000 . ?
C12 C13 1.523(11) . ?
C12 C17 1.521(12) . ?
O13 C18 1.265(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.534(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.500(14) . ?
O14 C18 1.203(8) . ?
C15 H15 1.0000 . ?
C15 C16 1.543(12) . ?
C15 C18 1.592(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.541(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O21 C21 1.287(7) . ?
C21 C22 1.504(7) . ?
C21 O22 1.256(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.511(9) . ?
C22 C24 1.540(8) 3_766 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.519(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N31 C31 1.361(9) . ?
N31 C3C 1.360(9) . ?
N32 C3A 1.355(9) . ?
N32 C3B 1.359(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.409(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.409(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.411(8) . ?
C34 C35 1.412(8) . ?
C34 C3C 1.410(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.410(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.408(8) . ?
C37 C38 1.407(8) . ?
C37 C3B 1.411(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.403(8) . ?
C39 H39 0.9500 . ?
C39 C3A 1.407(8) . ?
C3A H3A 0.9500 . ?
C3B C3C 1.415(8) . ?
N41 C41 1.361(9) . ?
N41 C4C 1.361(9) . ?
N42 C4A 1.358(9) . ?
N42 C4B 1.355(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.406(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.408(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.409(8) . ?
C44 C45 1.411(8) . ?
C44 C4C 1.409(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.409(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.410(8) . ?
C47 C48 1.405(8) . ?
C47 C4B 1.37(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.408(8) . ?
C49 H49 0.9500 . ?
C49 C4A 1.410(8) . ?
C4A H4A 0.9500 . ?
C4B C4C 1.409(8) . ?
N51 C51 1.356(9) . ?
N51 C5C 1.356(9) . ?
N52 C5A 1.354(9) . ?
N52 C5B 1.358(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.412(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.405(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.404(8) . ?
C54 C55 1.408(8) . ?
C54 C5C 1.407(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.404(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.406(8) . ?
C57 C58 1.406(8) . ?
C57 C5B 1.408(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.405(8) . ?
C59 H59 0.9500 . ?
C59 C5A 1.404(8) . ?
C5A H5A 0.9500 . ?
C5B C5C 1.410(8) . ?
N1G C1G 1.40(2) . ?
N1G C2G 1.40(2) . ?
N1G C3G 1.40(2) . ?
O1G C1G 1.36(5) . ?
C1G H1G 0.9500 . ?
C2G H2GA 0.9800 . ?
C2G H2GB 0.9800 . ?
C2G H2GC 0.9800 . ?
C3G H3GA 0.9800 . ?
C3G H3GB 0.9800 . ?
C3G H3GC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Eu1 O12 137.91(16) . 3_666 ?
O11 Eu1 O13 126.70(17) . 2_655 ?
O11 Eu1 O14 80.18(16) . 2_655 ?
O11 Eu1 O21 71.53(15) . 3_666 ?
O11 Eu1 O22 88.54(16) . 3_666 ?
O11 Eu1 N31 74.4(4) . . ?
O11 Eu1 N32 137.3(4) . . ?
O11 Eu1 N41 82.8(4) . . ?
O11 Eu1 N42 145.5(4) . . ?
O11 Eu1 N52 131.9(4) . . ?
O12 Eu1 O13 77.57(17) 3_666 2_655 ?
O12 Eu1 O14 129.96(18) 3_666 2_655 ?
O12 Eu1 O21 70.47(15) 3_666 3_666 ?
O12 Eu1 O22 82.05(17) 3_666 3_666 ?
O12 Eu1 N31 138.1(5) 3_666 . ?
O12 Eu1 N32 78.8(6) 3_666 . ?
O12 Eu1 N41 133.5(4) 3_666 . ?
O12 Eu1 N42 71.4(4) 3_666 . ?
O12 Eu1 N52 83.3(5) 3_666 . ?
O13 Eu1 O14 52.63(18) 2_655 2_655 ?
O13 Eu1 O21 141.71(17) 2_655 3_666 ?
O13 Eu1 O22 143.17(17) 2_655 3_666 ?
O13 Eu1 N31 105.0(5) 2_655 . ?
O13 Eu1 N32 72.2(10) 2_655 . ?
O13 Eu1 N41 95.5(5) 2_655 . ?
O13 Eu1 N42 67.8(6) 2_655 . ?
O13 Eu1 N52 76.1(8) 2_655 . ?
O14 Eu1 O21 149.23(15) 2_655 3_666 ?
O14 Eu1 O22 140.8(2) 2_655 3_666 ?
O14 Eu1 N31 69.3(6) 2_655 . ?
O14 Eu1 N32 89.3(11) 2_655 . ?
O14 Eu1 N41 64.5(5) 2_655 . ?
O14 Eu1 N42 91.7(6) 2_655 . ?
O14 Eu1 N52 88.6(9) 2_655 . ?
O21 Eu1 O11 73.81(15) . . ?
O21 Eu1 O12 78.50(16) . 3_666 ?
O21 Eu1 O13 80.34(18) . 2_655 ?
O21 Eu1 O14 87.7(2) . 2_655 ?
O21 Eu1 O21 73.22(16) . 3_666 ?
O21 Eu1 O22 125.08(14) . 3_666 ?
O21 Eu1 N31 112.8(5) 3_666 . ?
O21 Eu1 N31 143.4(5) . . ?
O21 Eu1 N32 147.5(6) . . ?
O21 Eu1 N32 119.7(11) 3_666 . ?
O21 Eu1 N41 146.4(4) . . ?
O21 Eu1 N42 118.5(6) 3_666 . ?
O21 Eu1 N42 139.8(4) . . ?
O21 Eu1 N52 152.8(5) . . ?
O21 Eu1 N52 119.2(9) 3_666 . ?
O22 Eu1 O21 51.87(14) 3_666 3_666 ?
O22 Eu1 N31 71.4(6) 3_666 . ?
O22 Eu1 N32 73.9(11) 3_666 . ?
O22 Eu1 N41 76.9(5) 3_666 . ?
O22 Eu1 N42 76.7(6) 3_666 . ?
O22 Eu1 N52 71.3(9) 3_666 . ?
N31 Eu1 N32 63.2(5) . . ?
N41 Eu1 N42 63.7(4) . . ?
C11 O11 Eu1 136.6(4) . . ?
O11 C11 C12 115.0(6) . . ?
O12 C11 O11 125.1(5) . . ?
O12 C11 C12 119.9(6) . . ?
C11 O12 Eu1 133.5(4) . 3_666 ?
C11 C12 H12 107.0 . . ?
C11 C12 C13 111.8(6) . . ?
C13 C12 H12 107.0 . . ?
C17 C12 C11 114.4(6) . . ?
C17 C12 H12 107.0 . . ?
C17 C12 C13 109.2(6) . . ?
C18 O13 Eu1 90.2(4) . 2_645 ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.5(6) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.6(8) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C18 O14 Eu1 91.6(4) . 2_645 ?
C14 C15 H15 108.5 . . ?
C14 C15 C16 110.7(6) . . ?
C14 C15 C18 112.3(7) . . ?
C16 C15 H15 108.5 . . ?
C16 C15 C18 108.3(6) . . ?
C18 C15 H15 108.5 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.3(7) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C12 C17 C16 109.3(7) . . ?
C12 C17 H17A 109.8 . . ?
C12 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
O13 C18 Eu1 62.6(3) . 2_645 ?
O13 C18 C15 116.7(6) . . ?
O14 C18 Eu1 62.7(4) . 2_645 ?
O14 C18 O13 124.4(6) . . ?
O14 C18 C15 118.3(6) . . ?
C15 C18 Eu1 162.0(5) . 2_645 ?
Eu1 O21 Eu1 106.78(16) . 3_666 ?
C21 O21 Eu1 92.7(3) . 3_666 ?
C21 O21 Eu1 160.2(4) . . ?
O21 C21 Eu1 61.0(3) . 3_666 ?
O21 C21 C22 118.0(5) . . ?
C22 C21 Eu1 172.9(4) . 3_666 ?
O22 C21 Eu1 58.5(3) . 3_666 ?
O22 C21 O21 119.3(5) . . ?
O22 C21 C22 122.5(5) . . ?
C21 C22 H22 108.2 . . ?
C21 C22 C23 113.2(5) . . ?
C21 C22 C24 108.1(5) . 3_766 ?
C23 C22 H22 108.2 . . ?
C23 C22 C24 110.7(5) . 3_766 ?
C24 C22 H22 108.2 3_766 . ?
C21 O22 Eu1 96.0(3) . 3_666 ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C22 C23 C24 111.4(5) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C24 H24A 109.6 3_766 . ?
C22 C24 H24B 109.6 3_766 . ?
C23 C24 C22 110.4(5) . 3_766 ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C31 N31 Eu1 116.5(15) . . ?
C3C N31 Eu1 119.0(14) . . ?
C3C N31 C31 124(2) . . ?
C3A N32 Eu1 120.4(14) . . ?
C3A N32 C3B 119(2) . . ?
C3B N32 Eu1 120.1(15) . . ?
N31 C31 H31 118.6 . . ?
N31 C31 C32 123(2) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 124.0 . . ?
C33 C32 C31 112(2) . . ?
C33 C32 H32 124.0 . . ?
C32 C33 H33 117.2 . . ?
C32 C33 C34 125.6(19) . . ?
C34 C33 H33 117.2 . . ?
C33 C34 C35 128.6(17) . . ?
C3C C34 C33 118.0(17) . . ?
C3C C34 C35 113.4(17) . . ?
C34 C35 H35 117.4 . . ?
C36 C35 C34 125(2) . . ?
C36 C35 H35 117.4 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 120(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C3B 116.9(17) . . ?
C38 C37 C36 124.9(16) . . ?
C38 C37 C3B 117.9(16) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.1(18) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 122.4 . . ?
C38 C39 C3A 115(2) . . ?
C3A C39 H39 122.4 . . ?
N32 C3A C39 124(2) . . ?
N32 C3A H3A 117.9 . . ?
C39 C3A H3A 117.9 . . ?
N32 C3B C37 121.0(19) . . ?
N32 C3B C3C 117.4(16) . . ?
C37 C3B C3C 121.5(17) . . ?
N31 C3C C34 116.7(18) . . ?
N31 C3C C3B 120.1(17) . . ?
C34 C3C C3B 123.2(17) . . ?
C41 N41 Eu1 119.3(12) . . ?
C4C N41 Eu1 119.6(11) . . ?
C4C N41 C41 121.0(18) . . ?
C4A N42 Eu1 123.7(11) . . ?
C4B N42 Eu1 119.8(12) . . ?
C4B N42 C4A 116.5(16) . . ?
N41 C41 H41 119.0 . . ?
N41 C41 C42 121.9(19) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 121.8 . . ?
C41 C42 C43 116.4(19) . . ?
C43 C42 H42 121.8 . . ?
C42 C43 H43 118.8 . . ?
C42 C43 C44 122.3(18) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C45 121.1(15) . . ?
C43 C44 C4C 117.3(15) . . ?
C4C C44 C45 121.3(15) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 C44 118.3(18) . . ?
C46 C45 H45 120.8 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.8(18) . . ?
C47 C46 H46 120.6 . . ?
C48 C47 C46 119.6(17) . . ?
C4B C47 C46 122.9(17) . . ?
C4B C47 C48 117.4(15) . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.3(17) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 122.3 . . ?
C48 C49 C4A 115.4(18) . . ?
C4A C49 H49 122.3 . . ?
N42 C4A C49 124.6(18) . . ?
N42 C4A H4A 117.7 . . ?
C49 C4A H4A 117.7 . . ?
N42 C4B C47 124.7(16) . . ?
N42 C4B C4C 116.8(15) . . ?
C47 C4B C4C 118.5(15) . . ?
N41 C4C C44 120.7(15) . . ?
N41 C4C C4B 119.5(14) . . ?
C44 C4C C4B 119.6(14) . . ?
C51 N51 Eu1 126.0(14) . . ?
C51 N51 C5C 113(2) . . ?
C5C N51 Eu1 120.2(13) . . ?
C5A N52 Eu1 119.1(14) . . ?
C5A N52 C5B 117(2) . . ?
C5B N52 Eu1 123.5(14) . . ?
N51 C51 H51 118.0 . . ?
N51 C51 C52 124(2) . . ?
C52 C51 H51 118.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120(2) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 122.7 . . ?
C54 C53 C52 114.6(18) . . ?
C54 C53 H53 122.7 . . ?
C53 C54 C55 115.1(15) . . ?
C53 C54 C5C 120.2(16) . . ?
C5C C54 C55 124.4(17) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 C54 118.9(19) . . ?
C56 C55 H55 120.6 . . ?
C55 C56 H56 122.1 . . ?
C55 C56 C57 115.9(19) . . ?
C57 C56 H56 122.1 . . ?
C56 C57 C5B 125.1(17) . . ?
C58 C57 C56 118.4(15) . . ?
C58 C57 C5B 116.1(16) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.5(19) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 121.5 . . ?
C5A C59 C58 117(2) . . ?
C5A C59 H59 121.5 . . ?
N52 C5A C59 124(2) . . ?
N52 C5A H5A 118.1 . . ?
C59 C5A H5A 118.1 . . ?
N52 C5B C57 124.3(18) . . ?
N52 C5B C5C 117.7(16) . . ?
C57 C5B C5C 117.9(17) . . ?
N51 C5C C54 125.3(18) . . ?
N51 C5C C5B 117.9(15) . . ?
C54 C5C C5B 116.7(16) . . ?
C1G N1G C3G 119.7(17) . . ?
C2G N1G C1G 121(3) . . ?
C2G N1G C3G 119.8(17) . . ?
N1G C1G H1G 122.4 . . ?
O1G C1G N1G 115(4) . . ?
O1G C1G H1G 122.4 . . ?
N1G C2G H2GA 109.5 . . ?
N1G C2G H2GB 109.5 . . ?
N1G C2G H2GC 109.5 . . ?
H2GA C2G H2GB 109.5 . . ?
H2GA C2G H2GC 109.5 . . ?
H2GB C2G H2GC 109.5 . . ?
N1G C3G H3GA 109.5 . . ?
N1G C3G H3GB 109.5 . . ?
N1G C3G H3GC 109.5 . . ?
H3GA C3G H3GB 109.5 . . ?
H3GA C3G H3GC 109.5 . . ?
H3GB C3G H3GC 109.5 . . ?

_refine_diff_density_max         1.139
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.151


_exptl_crystal_preparation       Luminescent
