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

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

data_NKM-567-Eu
_database_code_depnum_ccdc_archive 'CCDC 2448456'
loop_
_audit_author_name
_audit_author_address
'Jinli Zhang'
;Nankai University
China
;
_audit_update_record             
;
2025-05-03 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_audit_creation_date             2025-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H84 Eu2 N2 O20'
_chemical_formula_sum            'C108 H84 Eu2 N2 O20'
_chemical_formula_weight         2033.69
_chemical_melting_point          '100 K'
_chemical_oxdiff_formula         'C H O N Eu'
_chemical_oxdiff_usercomment     'C H O N Eu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8861(4)
_cell_length_b                   15.3328(5)
_cell_length_c                   19.6363(3)
_cell_angle_alpha                91.069(2)
_cell_angle_beta                 94.535(2)
_cell_angle_gamma                103.539(3)
_cell_volume                     3465.77(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15087
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5110
_cell_measurement_theta_min      2.2650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    0.974
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45269
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.223
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -38.00   0.50    1.00    --  -47.65 -56.00   2.00  162
  2  ω    -29.00  25.00   0.50    1.00    --  -47.65  56.00 144.00  108
  3  ω     46.00 116.00   0.50    1.00    --   47.65  56.00 144.00  140
  4  ω    -24.00  60.00   0.50    1.00    --   47.65 -56.00   2.00  168
  5  ω   -173.00-113.00   0.50    9.50    -- -104.50 -56.00   2.00  120
  6  ω    -60.00 -34.00   0.50    9.50    -- -104.50  56.00 144.00   52
  7  ω    100.00 178.00   0.50    9.50    --  106.54  56.00 144.00  156
  8  ω     34.00  67.00   0.50    9.50    --  106.54 -56.00   2.00   66
  9  ω     -6.00  20.00   0.50    1.00    --  -47.65  77.00-120.00   52
 10  ω    -67.00 -32.00   0.50    1.00    --  -47.65  77.00-120.00   70
 11  ω    -23.00   6.00   0.50    1.00    --  -47.65  19.00 150.00   58
 12  ω    -15.00  22.00   0.50    1.00    --  -47.65  19.00  90.00   74
 13  ω     -3.00  27.00   0.50    1.00    --  -47.65  19.00 -60.00   60
 14  ω     28.00  86.00   0.50    1.00    --   47.65-125.00-120.00  116
 15  ω   -129.00-103.00   0.50    9.50    -- -104.50 149.00-169.13   52
 16  ω   -167.00-131.00   0.50    9.50    -- -104.50 -15.00 -30.00   72
 17  ω    -63.00 -34.00   0.50    9.50    -- -104.50  61.00-120.00   58
 18  ω   -105.00 -78.00   0.50    9.50    -- -104.50 125.00 150.00   54
 19  ω    -70.00 -35.00   0.50    9.50    -- -104.50 125.00 150.00   70
 20  ω   -144.00 -92.00   0.50    9.50    -- -104.50 -45.00-120.00  104
 21  ω    -66.00 -39.00   0.50    9.50    -- -104.50  61.00 -60.00   54
 22  ω    -71.00 -32.00   0.50    9.50    -- -104.50 149.00-169.13   78
 23  ω    -61.00 -34.00   0.50    9.50    -- -104.50  77.00-180.00   54
 24  ω    -99.00 -32.00   0.50    9.50    -- -104.50  77.00 -60.00  134
 25  ω   -119.00 -93.00   0.50    9.50    -- -104.50 136.00  13.05   52
 26  ω    -98.00 -71.00   0.50    9.50    -- -104.50  77.00-180.00   54
 27  ω   -173.00-111.00   0.50    9.50    -- -104.50 -45.00  60.00  124
 28  ω    -96.00 -40.00   0.50    9.50    -- -104.50  77.00  30.00  112
 29  ω   -126.00 -32.00   0.50    9.50    -- -104.50 145.00  36.06  188
 30  ω   -107.00 -76.00   0.50    9.50    -- -104.50 109.00 -63.22   62
 31  ω   -118.00 -93.00   0.50    9.50    -- -104.50 -15.00 -30.00   50
 32  ω     60.00 105.00   0.50    9.50    --  106.54-125.00  60.00   90
 33  ω     77.00 108.00   0.50    9.50    --  106.54-109.00-161.68   62
 34  ω    132.00 167.00   0.50    9.50    --  106.54  61.00  60.00   70
 35  ω     68.00 104.00   0.50    9.50    --  106.54 -77.00 120.00   72
 36  ω     34.00  63.00   0.50    9.50    --  106.54 -77.00 120.00   58
 37  ω     81.00 174.00   0.50    9.50    --  106.54 125.00  60.00  186
 38  ω     67.00 104.00   0.50    9.50    --  106.54 -95.00 120.00   74
 39  ω    150.00 178.00   0.50    9.50    --  106.54  45.00-150.00   56
 40  ω    107.00 143.00   0.50    9.50    --  106.54  45.00-150.00   72
 41  ω     37.00 111.00   0.50    9.50    --  106.54-125.00  90.00  148
 42  ω     59.00  98.00   0.50    9.50    --  106.54 -95.00-120.00   78
 43  ω     39.00  85.00   0.50    9.50    --  106.54 -77.00 -30.00   92
 44  ω     50.00  75.00   0.50    9.50    --  106.54 -61.00-180.00   50
 45  ω     37.00  62.00   0.50    9.50    --  106.54 -95.00 -30.00   50
 46  ω     99.00 126.00   0.50    9.50    --  106.54  61.00  60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0256880000
_diffrn_orient_matrix_UB_12      0.0918350000
_diffrn_orient_matrix_UB_13      -0.0156760000
_diffrn_orient_matrix_UB_21      -0.1025744000
_diffrn_orient_matrix_UB_22      -0.0463529000
_diffrn_orient_matrix_UB_23      -0.0511198000
_diffrn_orient_matrix_UB_31      -0.0819964000
_diffrn_orient_matrix_UB_32      -0.0106765000
_diffrn_orient_matrix_UB_33      0.0578275000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9745
_reflns_number_total             14016
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.008
_refine_diff_density_min         -2.570
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         14016
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.1121
_refine_ls_restrained_S_all      1.239
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3030
_refine_ls_wR_factor_ref         0.3299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C46-O9
 1.44 with sigma of 0.02
 C46-C47
 1.5 with sigma of 0.02
 C47-C48
 1.5 with sigma of 0.02
 C48-C49
 1.5 with sigma of 0.02
 C44-C46
 2.4 with sigma of 0.02
 O9-C47
 2.4 with sigma of 0.02
 C46-C48
 2.5 with sigma of 0.02
 C47-C49
 2.5 with sigma of 0.02
 C53-N1
 1.45 with sigma of 0.02
 N1-C51
 1.45 with sigma of 0.02
 C53-C54
 1.5 with sigma of 0.02
 C51-C52
 1.5 with sigma of 0.02
 C54-N1
 2.53 with sigma of 0.02
 N1-C52
 2.53 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C49) = Uanis(C48) = Uanis(C47) = Uanis(C46) = Uanis(O9) = Uanis(C44) =
Uanis(C45) = Uanis(C43)
Uanis(C52) = Uanis(C51) = Uanis(N1) = Uanis(C50) = Uanis(C53) = Uanis(C54) =
Uanis(O10)
Uanis(O6) = Uanis(C39) = Uanis(O5)
3.a Ternary CH refined with riding coordinates:
 C42(H42), C21(H21)
3.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C51(H51A,H51B), C53(H53A,H53B), C48(H48A,H48B), C47(H47A,H47B)
3.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C17(H17), C24(H24), C4(H4), C7(H7), C27(H27), C3(H3), C6(H6),
 C33(H33), C34(H34), C11(H11), C30(H30), C12(H12), C15(H15), C29(H29), C36(H36),
  C41(H41), C14(H14), C37(H37), C40(H40), C50(H50)
3.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C49(H49A,H49B,H49C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu -0.04985(4) 0.11425(3) 0.01998(2) 0.0535(2) Uani 1 1 d . . . . .
O9 O 0.7438(7) 0.5383(6) 0.5122(4) 0.0834(10) Uani 1 1 d D . . . .
O1 O 0.0884(6) 0.0388(5) 0.0676(3) 0.0668(16) Uani 1 1 d . . . . .
O4 O 0.0768(6) 0.1307(5) 0.9292(3) 0.0716(17) Uani 1 1 d . . . . .
O3 O 0.1630(7) 0.0155(5) 0.9325(4) 0.0738(18) Uani 1 1 d . . . . .
O2 O 0.1998(7) -0.0575(5) 0.0723(4) 0.0775(19) Uani 1 1 d . . . . .
O6 O 0.9117(11) 0.2431(8) 0.9614(5) 0.116(2) Uani 1 1 d . . . . .
C45 C 0.5651(11) 0.5890(9) 0.4966(6) 0.0834(10) Uani 1 1 d . . . . .
O10 O 0.1119(11) 0.2413(8) 0.0554(7) 0.136(2) Uani 1 1 d . . . . .
C44 C 0.6224(10) 0.5190(9) 0.5067(6) 0.0834(10) Uani 1 1 d D . . . .
C18 C 0.5528(8) 0.2866(6) 0.4582(4) 0.0548(18) Uani 1 1 d . . . . .
C43 C 0.5578(11) 0.4313(9) 0.5102(6) 0.0834(10) Uani 1 1 d . . . . .
O7 O 0.9329(9) 0.1519(8) 0.1449(5) 0.115(3) Uani 1 1 d . . . . .
C20 C 0.3705(8) 0.2188(6) 0.3939(4) 0.0573(19) Uani 1 1 d . . . . .
H20 H 0.287999 0.204188 0.389447 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6126(8) 0.2585(6) 0.4082(4) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.695015 0.271395 0.413450 0.071 Uiso 1 1 calc R U . . .
C19 C 0.4309(8) 0.2683(6) 0.4511(4) 0.0544(18) Uani 1 1 d . . . . .
C23 C 0.5500(8) 0.3056(6) 0.5822(4) 0.0553(18) Uani 1 1 d . . . . .
C42 C 0.6071(8) 0.3480(5) 0.5195(4) 0.0537(18) Uani 1 1 d . . . . .
H42 H 0.693844 0.361505 0.524624 0.064 Uiso 1 1 calc R U . . .
O8 O 0.7888(14) 0.1593(10) 0.0698(6) 0.146(5) Uani 1 1 d . . . . .
C21 C 0.3800(8) 0.3127(6) 0.5069(4) 0.0542(18) Uani 1 1 d . . . . .
H21 H 0.293177 0.298750 0.501843 0.065 Uiso 1 1 calc R U . . .
C9 C 0.5526(9) 0.2110(6) 0.3498(4) 0.061(2) Uani 1 1 d . . . . .
C8 C 0.4316(9) 0.1905(6) 0.3427(4) 0.060(2) Uani 1 1 d . . . . .
C26 C 0.4237(9) 0.2363(6) 0.6908(4) 0.063(2) Uani 1 1 d . . . . .
C31 C 0.2211(9) 0.1296(6) 0.8530(4) 0.064(2) Uani 1 1 d . . . . .
C10 C 0.6234(9) 0.1972(6) 0.2927(5) 0.066(2) Uani 1 1 d . . . . .
C2 C 0.2382(9) 0.0566(7) 0.1607(4) 0.065(2) Uani 1 1 d . . . . .
C24 C 0.6102(10) 0.2930(6) 0.6429(4) 0.061(2) Uani 1 1 d . . . . .
H24 H 0.692721 0.307208 0.647523 0.074 Uiso 1 1 calc R U . . .
C28 C 0.3535(10) 0.1985(6) 0.7474(4) 0.068(2) Uani 1 1 d . . . . .
C22 C 0.4289(8) 0.2863(6) 0.5750(4) 0.0558(19) Uani 1 1 d . . . . .
C4 C 0.3858(9) 0.0649(6) 0.2530(5) 0.066(2) Uani 1 1 d . . . . .
H4 H 0.445199 0.040968 0.275230 0.079 Uiso 1 1 calc R U . . .
C7 C 0.2106(9) 0.1310(7) 0.1891(5) 0.069(2) Uani 1 1 d . . . . .
H7 H 0.148498 0.152757 0.167759 0.083 Uiso 1 1 calc R U . . .
C27 C 0.3660(9) 0.2513(6) 0.6279(4) 0.060(2) Uani 1 1 d . . . . .
H27 H 0.283564 0.237141 0.622343 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3609(8) 0.1424(6) 0.2798(4) 0.059(2) Uani 1 1 d . . . . .
C3 C 0.3230(10) 0.0222(6) 0.1932(5) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.339613 -0.030950 0.175202 0.082 Uiso 1 1 calc R U . . .
C25 C 0.5451(10) 0.2578(6) 0.6986(5) 0.067(2) Uani 1 1 d . . . . .
C6 C 0.2714(10) 0.1750(7) 0.2481(4) 0.068(2) Uani 1 1 d . . . . .
H6 H 0.251867 0.226728 0.266487 0.082 Uiso 1 1 calc R U . . .
C32 C 0.1480(10) 0.0891(7) 0.9092(4) 0.065(2) Uani 1 1 d . . . . .
C33 C 0.2979(10) 0.0844(6) 0.8298(5) 0.067(2) Uani 1 1 d . . . . .
H33 H 0.305812 0.029663 0.849251 0.080 Uiso 1 1 calc R U . . .
C1 C 0.1705(9) 0.0104(6) 0.0962(4) 0.066(2) Uani 1 1 d . . . . .
C34 C 0.3646(10) 0.1202(7) 0.7770(5) 0.068(2) Uani 1 1 d . . . . .
H34 H 0.418980 0.089567 0.761123 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7185(11) 0.1585(8) 0.3071(6) 0.081(3) Uani 1 1 d . . . . .
H11 H 0.736106 0.140431 0.351898 0.098 Uiso 1 1 calc R U . . .
C30 C 0.2068(11) 0.2075(7) 0.8259(6) 0.081(3) Uani 1 1 d . . . . .
H30 H 0.153144 0.237859 0.842895 0.097 Uiso 1 1 calc R U . . .
C12 C 0.7872(11) 0.1471(8) 0.2539(6) 0.083(3) Uani 1 1 d . . . . .
H12 H 0.850123 0.119162 0.262168 0.099 Uiso 1 1 calc R U . . .
C16 C 0.8343(15) 0.1638(9) 0.1323(8) 0.096(4) Uani 1 1 d . . . . .
C15 C 0.6067(12) 0.2269(8) 0.2284(5) 0.082(3) Uani 1 1 d . . . . .
H15 H 0.546440 0.257272 0.219038 0.098 Uiso 1 1 calc R U . . .
C35 C 0.6160(11) 0.2599(7) 0.7672(5) 0.076(3) Uani 1 1 d . . . . .
C38 C 0.7525(13) 0.2737(8) 0.8900(6) 0.088(3) Uani 1 1 d . . . . .
C13 C 0.7629(13) 0.1765(8) 0.1900(6) 0.088(3) Uani 1 1 d . . . . .
C29 C 0.2737(11) 0.2426(7) 0.7715(5) 0.078(3) Uani 1 1 d . . . . .
H29 H 0.263901 0.296548 0.751407 0.093 Uiso 1 1 calc R U . . .
C36 C 0.7106(11) 0.2206(7) 0.7742(6) 0.079(3) Uani 1 1 d . . . . .
H36 H 0.730674 0.189391 0.736489 0.095 Uiso 1 1 calc R U . . .
C41 C 0.5878(11) 0.3047(8) 0.8233(5) 0.078(3) Uani 1 1 d . . . . .
H41 H 0.522827 0.331060 0.819602 0.094 Uiso 1 1 calc R U . . .
C14 C 0.6741(14) 0.2145(9) 0.1762(6) 0.095(4) Uani 1 1 d . . . . .
H14 H 0.657313 0.232742 0.131345 0.114 Uiso 1 1 calc R U . . .
C37 C 0.7739(12) 0.2276(8) 0.8357(6) 0.085(3) Uani 1 1 d . . . . .
H37 H 0.836139 0.198371 0.840434 0.101 Uiso 1 1 calc R U . . .
C40 C 0.6563(14) 0.3106(9) 0.8853(6) 0.097(4) Uani 1 1 d . . . . .
H40 H 0.636978 0.339992 0.924192 0.116 Uiso 1 1 calc R U . . .
C39 C 0.8304(18) 0.2825(12) 0.9570(8) 0.116(2) Uani 1 1 d . . . . .
N1 N 0.2677(13) 0.3454(9) 0.0252(8) 0.136(2) Uani 1 1 d D . . . .
C46 C 0.7952(8) 0.5593(9) 0.5811(5) 0.0834(10) Uani 1 1 d D . . . .
H46A H 0.775944 0.505894 0.609334 0.100 Uiso 1 1 calc R U . . .
H46B H 0.765940 0.608111 0.601841 0.100 Uiso 1 1 calc R U . . .
O5 O 0.8120(11) 0.3407(8) 1.0031(5) 0.116(2) Uani 1 1 d . . . . .
C50 C 0.1604(18) 0.2969(13) 0.0177(11) 0.136(2) Uani 1 1 d . . . . .
H50 H 0.115163 0.306501 -0.022328 0.163 Uiso 1 1 calc R U . . .
C51 C 0.3147(15) 0.4089(12) -0.0263(10) 0.136(2) Uani 1 1 d D . . . .
H51A H 0.324034 0.374037 -0.067552 0.163 Uiso 1 1 calc R U . . .
H51B H 0.393021 0.443156 -0.008297 0.163 Uiso 1 1 calc R U . . .
C53 C 0.3410(16) 0.3255(11) 0.0842(9) 0.136(2) Uani 1 1 d D . . . .
H53A H 0.295077 0.313629 0.124361 0.163 Uiso 1 1 calc R U . . .
H53B H 0.407035 0.377774 0.095942 0.163 Uiso 1 1 calc R U . . .
C52 C 0.2434(16) 0.4752(11) -0.0477(10) 0.136(2) Uani 1 1 d D . . . .
H52A H 0.214166 0.463332 -0.095887 0.204 Uiso 1 1 calc R U . . .
H52B H 0.292048 0.536427 -0.041651 0.204 Uiso 1 1 calc R U . . .
H52C H 0.177735 0.468829 -0.019475 0.204 Uiso 1 1 calc R U . . .
C48 C 0.9586(9) 0.6663(8) 0.5336(6) 0.0834(10) Uani 1 1 d D . . . .
H48A H 0.940618 0.719974 0.554828 0.100 Uiso 1 1 calc R U . . .
H48B H 0.914441 0.654281 0.488147 0.100 Uiso 1 1 calc R U . . .
C49 C 1.0864(9) 0.6849(9) 0.5249(6) 0.0834(10) Uani 1 1 d D . . . .
H49A H 1.098482 0.688071 0.476101 0.125 Uiso 1 1 calc R U . . .
H49B H 1.118279 0.636591 0.544542 0.125 Uiso 1 1 calc R U . . .
H49C H 1.125815 0.742179 0.548304 0.125 Uiso 1 1 calc R U . . .
C47 C 0.9216(8) 0.5879(8) 0.5771(5) 0.0834(10) Uani 1 1 d D . . . .
H47A H 0.949289 0.536734 0.558868 0.100 Uiso 1 1 calc R U . . .
H47B H 0.959599 0.603211 0.623919 0.100 Uiso 1 1 calc R U . . .
C54 C 0.3870(15) 0.2425(11) 0.0660(10) 0.136(2) Uani 1 1 d D . . . .
H54A H 0.404618 0.244044 0.018079 0.204 Uiso 1 1 calc R U . . .
H54B H 0.327833 0.187797 0.072988 0.204 Uiso 1 1 calc R U . . .
H54C H 0.457707 0.243028 0.095459 0.204 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu1 4.0353(10) 2 ?
Eu1 O1 2.366(7) . ?
Eu1 O1 2.810(7) 2 ?
Eu1 O4 2.403(7) 1_554 ?
Eu1 O3 2.377(6) 2_556 ?
Eu1 O2 2.433(6) 2 ?
Eu1 O6 2.421(10) 1_454 ?
Eu1 O10 2.441(12) . ?
Eu1 O7 2.545(9) 1_455 ?
Eu1 O8 2.450(10) 1_455 ?
Eu1 C1 2.992(9) 2 ?
Eu1 C16 2.871(12) 1_455 ?
O9 C44 1.398(14) . ?
O9 C46 1.438(11) . ?
O1 C1 1.257(12) . ?
O4 C32 1.254(12) . ?
O3 C32 1.271(12) . ?
O2 C1 1.266(12) . ?
O6 C39 1.25(2) . ?
C45 C44 1.409(18) . ?
C45 C43 1.416(17) 2_666 ?
C45 C21 1.501(16) 2_666 ?
O10 C50 1.21(2) . ?
C44 C43 1.390(19) . ?
C18 C17 1.375(12) . ?
C18 C19 1.405(13) . ?
C18 C42 1.517(12) . ?
C43 C42 1.532(15) . ?
O7 C16 1.234(18) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(12) . ?
C20 C8 1.404(12) . ?
C17 H17 0.9500 . ?
C17 C9 1.396(12) . ?
C19 C21 1.516(11) . ?
C23 C42 1.534(11) . ?
C23 C24 1.382(12) . ?
C23 C22 1.395(13) . ?
C42 H42 1.0000 . ?
O8 C16 1.30(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.515(11) . ?
C9 C8 1.394(14) . ?
C9 C10 1.496(13) . ?
C8 C5 1.513(12) . ?
C26 C28 1.487(13) . ?
C26 C27 1.413(13) . ?
C26 C25 1.397(15) . ?
C31 C32 1.511(13) . ?
C31 C33 1.368(14) . ?
C31 C30 1.358(15) . ?
C10 C11 1.407(16) . ?
C10 C15 1.365(14) . ?
C2 C7 1.379(14) . ?
C2 C3 1.364(14) . ?
C2 C1 1.514(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.430(13) . ?
C28 C34 1.373(13) . ?
C28 C29 1.394(15) . ?
C22 C27 1.372(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(12) . ?
C4 C3 1.403(13) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(13) . ?
C27 H27 0.9500 . ?
C5 C6 1.387(13) . ?
C3 H3 0.9500 . ?
C25 C35 1.528(14) . ?
C6 H6 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.398(13) . ?
C34 H34 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.408(16) . ?
C30 H30 0.9500 . ?
C30 C29 1.421(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(17) . ?
C16 C13 1.504(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(17) . ?
C35 C36 1.394(17) . ?
C35 C41 1.392(16) . ?
C38 C37 1.343(17) . ?
C38 C40 1.387(19) . ?
C38 C39 1.531(19) . ?
C13 C14 1.332(19) . ?
C29 H29 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.359(16) . ?
C41 H41 0.9500 . ?
C41 C40 1.399(16) . ?
C14 H14 0.9500 . ?
C37 H37 0.9500 . ?
C40 H40 0.9500 . ?
C39 O5 1.33(2) . ?
N1 C50 1.31(2) . ?
N1 C51 1.467(15) . ?
N1 C53 1.474(15) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.472(12) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.514(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.545(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.503(12) . ?
C48 C47 1.491(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
O1 Eu1 Eu1 42.92(16) . 2 ?
O1 Eu1 Eu1 34.97(13) 2 2 ?
O1 Eu1 O1 77.9(2) . 2 ?
O1 Eu1 O4 80.9(2) . 1_554 ?
O1 Eu1 O3 75.6(2) . 2_556 ?
O1 Eu1 O2 126.4(2) . 2 ?
O1 Eu1 O6 148.3(4) . 1_454 ?
O1 Eu1 O10 79.2(4) . . ?
O1 Eu1 O7 82.8(3) . 1_455 ?
O1 Eu1 O8 130.9(3) . 1_455 ?
O1 Eu1 C1 24.8(2) 2 2 ?
O1 Eu1 C1 102.6(3) . 2 ?
O1 Eu1 C16 134.0(3) 2 1_455 ?
O1 Eu1 C16 106.2(4) . 1_455 ?
O4 Eu1 Eu1 68.13(17) 1_554 2 ?
O4 Eu1 O1 66.4(2) 1_554 2 ?
O4 Eu1 O2 83.3(3) 1_554 2 ?
O4 Eu1 O6 76.7(3) 1_554 1_454 ?
O4 Eu1 O10 74.2(4) 1_554 . ?
O4 Eu1 O7 145.5(3) 1_554 1_455 ?
O4 Eu1 O8 147.3(3) 1_554 1_455 ?
O4 Eu1 C1 72.2(3) 1_554 2 ?
O4 Eu1 C16 159.0(4) 1_554 1_455 ?
O3 Eu1 Eu1 65.66(19) 2_556 2 ?
O3 Eu1 O1 67.5(2) 2_556 2 ?
O3 Eu1 O4 131.4(3) 2_556 1_554 ?
O3 Eu1 O2 77.8(3) 2_556 2 ?
O3 Eu1 O6 136.1(4) 2_556 1_454 ?
O3 Eu1 O10 139.0(4) 2_556 . ?
O3 Eu1 O7 72.1(3) 2_556 1_455 ?
O3 Eu1 O8 72.9(4) 2_556 1_455 ?
O3 Eu1 C1 72.4(3) 2_556 2 ?
O3 Eu1 C16 69.4(3) 2_556 1_455 ?
O2 Eu1 Eu1 83.76(18) 2 2 ?
O2 Eu1 O1 49.0(2) 2 2 ?
O2 Eu1 O10 142.7(4) 2 . ?
O2 Eu1 O7 130.3(3) 2 1_455 ?
O2 Eu1 O8 81.8(4) 2 1_455 ?
O2 Eu1 C1 24.3(3) 2 2 ?
O2 Eu1 C16 106.6(4) 2 1_455 ?
O6 Eu1 Eu1 139.7(3) 1_454 2 ?
O6 Eu1 O1 112.3(3) 1_454 2 ?
O6 Eu1 O2 72.9(3) 1_454 2 ?
O6 Eu1 O10 73.3(4) 1_454 . ?
O6 Eu1 O7 103.5(4) 1_454 1_455 ?
O6 Eu1 O8 71.1(4) 1_454 1_455 ?
O6 Eu1 C1 91.6(3) 1_454 2 ?
O6 Eu1 C16 88.3(4) 1_454 1_455 ?
O10 Eu1 Eu1 113.5(4) . 2 ?
O10 Eu1 O1 136.8(4) . 2 ?
O10 Eu1 O7 73.0(4) . 1_455 ?
O10 Eu1 O8 101.5(5) . 1_455 ?
O10 Eu1 C1 145.5(4) . 2 ?
O10 Eu1 C16 87.5(5) . 1_455 ?
O7 Eu1 Eu1 116.6(3) 1_455 2 ?
O7 Eu1 O1 138.4(3) 1_455 2 ?
O7 Eu1 C1 141.4(3) 1_455 2 ?
O7 Eu1 C16 25.4(4) 1_455 1_455 ?
O8 Eu1 Eu1 138.1(3) 1_455 2 ?
O8 Eu1 O1 121.2(4) 1_455 2 ?
O8 Eu1 O7 52.1(4) 1_455 1_455 ?
O8 Eu1 C1 102.6(5) 1_455 2 ?
O8 Eu1 C16 26.7(5) 1_455 1_455 ?
C1 Eu1 Eu1 59.7(2) 2 2 ?
C16 Eu1 Eu1 130.3(3) 1_455 2 ?
C16 Eu1 C1 123.6(4) 1_455 2 ?
C44 O9 C46 113.6(8) . . ?
Eu1 O1 Eu1 102.1(2) . 2 ?
C1 O1 Eu1 85.7(6) . 2 ?
C1 O1 Eu1 171.3(6) . . ?
C32 O4 Eu1 135.1(6) . 1_556 ?
C32 O3 Eu1 137.7(7) . 2_556 ?
C1 O2 Eu1 103.4(6) . 2 ?
C39 O6 Eu1 135.8(12) . 1_656 ?
C44 C45 C43 119.4(12) . 2_666 ?
C44 C45 C21 127.2(11) . 2_666 ?
C43 C45 C21 113.5(11) 2_666 2_666 ?
C50 O10 Eu1 125.1(13) . . ?
O9 C44 C45 119.7(11) . . ?
C43 C44 O9 120.6(12) . . ?
C43 C44 C45 119.7(11) . . ?
C17 C18 C19 120.5(8) . . ?
C17 C18 C42 125.5(8) . . ?
C19 C18 C42 113.6(7) . . ?
C45 C43 C42 113.1(11) 2_666 . ?
C44 C43 C45 120.9(12) . 2_666 ?
C44 C43 C42 126.0(11) . . ?
C16 O7 Eu1 92.3(9) . 1_655 ?
C19 C20 H20 120.0 . . ?
C19 C20 C8 120.0(8) . . ?
C8 C20 H20 120.0 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C9 120.3(9) . . ?
C9 C17 H17 119.9 . . ?
C18 C19 C21 113.5(7) . . ?
C20 C19 C18 119.4(8) . . ?
C20 C19 C21 126.9(8) . . ?
C24 C23 C42 124.4(9) . . ?
C24 C23 C22 121.5(8) . . ?
C22 C23 C42 113.9(7) . . ?
C18 C42 C43 104.4(7) . . ?
C18 C42 C23 106.9(7) . . ?
C18 C42 H42 113.8 . . ?
C43 C42 C23 103.0(7) . . ?
C43 C42 H42 113.8 . . ?
C23 C42 H42 113.8 . . ?
C16 O8 Eu1 95.1(9) . 1_655 ?
C45 C21 C19 104.7(7) 2_666 . ?
C45 C21 H21 113.1 2_666 . ?
C45 C21 C22 104.4(8) 2_666 . ?
C19 C21 H21 113.1 . . ?
C22 C21 C19 107.6(7) . . ?
C22 C21 H21 113.1 . . ?
C17 C9 C10 116.8(9) . . ?
C8 C9 C17 119.9(8) . . ?
C8 C9 C10 122.5(8) . . ?
C20 C8 C5 117.2(8) . . ?
C9 C8 C20 119.8(8) . . ?
C9 C8 C5 122.9(8) . . ?
C27 C26 C28 119.0(9) . . ?
C25 C26 C28 121.5(8) . . ?
C25 C26 C27 119.5(8) . . ?
C33 C31 C32 118.2(8) . . ?
C30 C31 C32 119.7(9) . . ?
C30 C31 C33 122.1(9) . . ?
C11 C10 C9 118.4(9) . . ?
C15 C10 C9 123.4(9) . . ?
C15 C10 C11 117.9(10) . . ?
C7 C2 C1 120.3(9) . . ?
C3 C2 C7 119.4(8) . . ?
C3 C2 C1 120.2(9) . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.2(10) . . ?
C25 C24 H24 120.9 . . ?
C34 C28 C26 121.7(9) . . ?
C34 C28 C29 118.3(9) . . ?
C29 C28 C26 120.0(8) . . ?
C23 C22 C21 113.3(7) . . ?
C27 C22 C23 120.4(8) . . ?
C27 C22 C21 126.2(9) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0(9) . . ?
C3 C4 H4 120.0 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.6(9) . . ?
C6 C7 H7 119.2 . . ?
C26 C27 H27 119.9 . . ?
C22 C27 C26 120.1(9) . . ?
C22 C27 H27 119.9 . . ?
C4 C5 C8 120.0(8) . . ?
C6 C5 C8 120.6(8) . . ?
C6 C5 C4 119.5(8) . . ?
C2 C3 C4 120.3(9) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C26 C25 C24 120.2(8) . . ?
C26 C25 C35 123.7(9) . . ?
C24 C25 C35 115.5(10) . . ?
C7 C6 C5 119.2(9) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
O4 C32 O3 125.0(9) . . ?
O4 C32 C31 117.3(8) . . ?
O3 C32 C31 117.7(9) . . ?
C31 C33 H33 120.6 . . ?
C31 C33 C34 118.9(9) . . ?
C34 C33 H33 120.6 . . ?
O1 C1 Eu1 69.5(5) . 2 ?
O1 C1 O2 121.4(8) . . ?
O1 C1 C2 120.9(9) . . ?
O2 C1 Eu1 52.3(5) . 2 ?
O2 C1 C2 117.6(9) . . ?
C2 C1 Eu1 168.3(7) . 2 ?
C28 C34 C33 121.6(10) . . ?
C28 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(11) . . ?
C12 C11 H11 120.6 . . ?
C31 C30 H30 120.7 . . ?
C31 C30 C29 118.7(11) . . ?
C29 C30 H30 120.7 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(11) . . ?
C13 C12 H12 120.1 . . ?
O7 C16 Eu1 62.3(7) . 1_655 ?
O7 C16 O8 120.4(12) . . ?
O7 C16 C13 119.9(14) . . ?
O8 C16 Eu1 58.2(7) . 1_655 ?
O8 C16 C13 119.6(14) . . ?
C13 C16 Eu1 171.8(10) . 1_655 ?
C10 C15 H15 118.7 . . ?
C10 C15 C14 122.7(12) . . ?
C14 C15 H15 118.7 . . ?
C36 C35 C25 121.4(10) . . ?
C36 C35 C41 119.4(10) . . ?
C41 C35 C25 119.2(10) . . ?
C37 C38 C40 118.9(11) . . ?
C37 C38 C39 120.5(13) . . ?
C40 C38 C39 120.6(12) . . ?
C12 C13 C16 120.5(12) . . ?
C14 C13 C12 121.8(11) . . ?
C14 C13 C16 117.7(12) . . ?
C28 C29 C30 120.4(9) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.1(11) . . ?
C37 C36 H36 120.4 . . ?
C35 C41 H41 120.4 . . ?
C40 C41 C35 119.2(11) . . ?
C40 C41 H41 120.4 . . ?
C15 C14 H14 120.5 . . ?
C13 C14 C15 118.9(12) . . ?
C13 C14 H14 120.5 . . ?
C38 C37 C36 123.1(13) . . ?
C38 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
C38 C40 C41 120.1(12) . . ?
C38 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
O6 C39 C38 119.3(14) . . ?
O6 C39 O5 125.4(15) . . ?
O5 C39 C38 114.9(14) . . ?
C50 N1 C51 121.5(15) . . ?
C50 N1 C53 116.1(14) . . ?
C51 N1 C53 122.1(14) . . ?
O9 C46 H46A 110.4 . . ?
O9 C46 H46B 110.4 . . ?
O9 C46 C47 106.8(8) . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 H46A 110.4 . . ?
C47 C46 H46B 110.4 . . ?
O10 C50 N1 128.0(19) . . ?
O10 C50 H50 116.0 . . ?
N1 C50 H50 116.0 . . ?
N1 C51 H51A 108.2 . . ?
N1 C51 H51B 108.2 . . ?
N1 C51 C52 116.2(14) . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
N1 C53 H53A 109.8 . . ?
N1 C53 H53B 109.8 . . ?
N1 C53 C54 109.2(13) . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C47 C48 C49 111.4(9) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C47 C48 114.2(9) . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 O2 6.0(9) 2 . . . ?
Eu1 O1 C1 C2 -174.1(9) 2 . . . ?
Eu1 O4 C32 O3 7.0(16) 1_556 . . . ?
Eu1 O4 C32 C31 -173.2(6) 1_556 . . . ?
Eu1 O3 C32 O4 30.9(16) 2_556 . . . ?
Eu1 O3 C32 C31 -148.8(8) 2_556 . . . ?
Eu1 O2 C1 O1 -7.1(11) 2 . . . ?
Eu1 O2 C1 C2 173.0(7) 2 . . . ?
Eu1 O6 C39 C38 -108.1(16) 1_656 . . . ?
Eu1 O6 C39 O5 80(2) 1_656 . . . ?
Eu1 O10 C50 N1 -153.3(18) . . . . ?
Eu1 O7 C16 O8 -4.1(15) 1_655 . . . ?
Eu1 O7 C16 C13 171.0(11) 1_655 . . . ?
Eu1 O8 C16 O7 4.3(16) 1_655 . . . ?
Eu1 O8 C16 C13 -170.9(11) 1_655 . . . ?
O9 C44 C43 C45 -178.9(10) . . . 2_666 ?
O9 C44 C43 C42 -0.4(17) . . . . ?
O9 C46 C47 C48 58.1(13) . . . . ?
C45 C44 C43 C45 0.2(19) . . . 2_666 ?
C45 C44 C43 C42 178.7(10) . . . . ?
C45 C43 C42 C18 55.7(11) 2_666 . . . ?
C45 C43 C42 C23 -55.9(11) 2_666 . . . ?
C45 C21 C22 C23 -56.6(10) 2_666 . . . ?
C45 C21 C22 C27 120.0(10) 2_666 . . . ?
C44 O9 C46 C47 -173.6(10) . . . . ?
C44 C43 C42 C18 -123.0(12) . . . . ?
C44 C43 C42 C23 125.5(11) . . . . ?
C18 C17 C9 C8 -1.3(14) . . . . ?
C18 C17 C9 C10 169.4(8) . . . . ?
C18 C19 C21 C45 57.1(10) . . . 2_666 ?
C18 C19 C21 C22 -53.6(9) . . . . ?
C43 C45 C44 O9 178.9(10) 2_666 . . . ?
C43 C45 C44 C43 -0.2(18) 2_666 . . . ?
O7 C16 C13 C12 -21(2) . . . . ?
O7 C16 C13 C14 160.7(14) . . . . ?
C20 C19 C21 C45 -118.2(10) . . . 2_666 ?
C20 C19 C21 C22 131.1(9) . . . . ?
C20 C8 C5 C4 -135.3(10) . . . . ?
C20 C8 C5 C6 45.0(13) . . . . ?
C17 C18 C19 C20 1.9(13) . . . . ?
C17 C18 C19 C21 -173.7(8) . . . . ?
C17 C18 C42 C43 117.5(10) . . . . ?
C17 C18 C42 C23 -133.8(9) . . . . ?
C17 C9 C8 C20 0.9(13) . . . . ?
C17 C9 C8 C5 177.6(8) . . . . ?
C17 C9 C10 C11 53.5(13) . . . . ?
C17 C9 C10 C15 -120.9(12) . . . . ?
C19 C18 C17 C9 -0.2(13) . . . . ?
C19 C18 C42 C43 -55.0(10) . . . . ?
C19 C18 C42 C23 53.7(9) . . . . ?
C19 C20 C8 C9 0.9(13) . . . . ?
C19 C20 C8 C5 -176.0(8) . . . . ?
C19 C21 C22 C23 54.3(9) . . . . ?
C19 C21 C22 C27 -129.1(9) . . . . ?
C23 C24 C25 C26 0.6(13) . . . . ?
C23 C24 C25 C35 -170.4(8) . . . . ?
C23 C22 C27 C26 1.3(13) . . . . ?
C42 C18 C17 C9 -172.1(8) . . . . ?
C42 C18 C19 C20 174.8(8) . . . . ?
C42 C18 C19 C21 -0.8(10) . . . . ?
C42 C23 C24 C25 176.1(8) . . . . ?
C42 C23 C22 C21 -0.8(10) . . . . ?
C42 C23 C22 C27 -177.6(7) . . . . ?
O8 C16 C13 C12 154.0(14) . . . . ?
O8 C16 C13 C14 -24(2) . . . . ?
C21 C45 C44 O9 -2.5(17) 2_666 . . . ?
C21 C45 C44 C43 178.5(10) 2_666 . . . ?
C21 C22 C27 C26 -175.0(8) . . . . ?
C9 C8 C5 C4 48.0(13) . . . . ?
C9 C8 C5 C6 -131.8(10) . . . . ?
C9 C10 C11 C12 -178.6(10) . . . . ?
C9 C10 C15 C14 179.2(12) . . . . ?
C8 C20 C19 C18 -2.3(13) . . . . ?
C8 C20 C19 C21 172.7(8) . . . . ?
C8 C9 C10 C11 -136.1(10) . . . . ?
C8 C9 C10 C15 49.5(15) . . . . ?
C8 C5 C6 C7 177.9(9) . . . . ?
C26 C28 C34 C33 -179.5(10) . . . . ?
C26 C28 C29 C30 -179.5(10) . . . . ?
C26 C25 C35 C36 134.6(11) . . . . ?
C26 C25 C35 C41 -47.8(14) . . . . ?
C31 C33 C34 C28 -1.0(16) . . . . ?
C31 C30 C29 C28 -1.0(18) . . . . ?
C10 C9 C8 C20 -169.2(9) . . . . ?
C10 C9 C8 C5 7.5(14) . . . . ?
C10 C11 C12 C13 2.2(18) . . . . ?
C10 C15 C14 C13 -4(2) . . . . ?
C2 C7 C6 C5 -1.0(16) . . . . ?
C24 C23 C42 C18 131.5(9) . . . . ?
C24 C23 C42 C43 -118.8(10) . . . . ?
C24 C23 C22 C21 174.8(8) . . . . ?
C24 C23 C22 C27 -2.0(13) . . . . ?
C24 C25 C35 C36 -54.8(13) . . . . ?
C24 C25 C35 C41 122.9(11) . . . . ?
C28 C26 C27 C22 179.9(8) . . . . ?
C28 C26 C25 C24 179.2(9) . . . . ?
C28 C26 C25 C35 -10.6(14) . . . . ?
C22 C23 C42 C18 -53.1(9) . . . . ?
C22 C23 C42 C43 56.6(10) . . . . ?
C22 C23 C24 C25 1.0(13) . . . . ?
C4 C5 C6 C7 -1.9(15) . . . . ?
C7 C2 C3 C4 -3.4(16) . . . . ?
C7 C2 C1 Eu1 -152(3) . . . 2 ?
C7 C2 C1 O1 -0.1(15) . . . . ?
C7 C2 C1 O2 179.8(10) . . . . ?
C27 C26 C28 C34 122.5(11) . . . . ?
C27 C26 C28 C29 -57.3(14) . . . . ?
C27 C26 C25 C24 -1.3(14) . . . . ?
C27 C26 C25 C35 168.9(9) . . . . ?
C5 C4 C3 C2 0.5(16) . . . . ?
C3 C2 C7 C6 3.6(16) . . . . ?
C3 C2 C1 Eu1 25(4) . . . 2 ?
C3 C2 C1 O1 176.5(9) . . . . ?
C3 C2 C1 O2 -3.6(14) . . . . ?
C3 C4 C5 C8 -177.6(9) . . . . ?
C3 C4 C5 C6 2.1(15) . . . . ?
C25 C26 C28 C34 -58.0(14) . . . . ?
C25 C26 C28 C29 122.3(12) . . . . ?
C25 C26 C27 C22 0.3(14) . . . . ?
C25 C35 C36 C37 177.2(10) . . . . ?
C25 C35 C41 C40 -176.7(11) . . . . ?
C32 C31 C33 C34 178.9(9) . . . . ?
C32 C31 C30 C29 -177.9(10) . . . . ?
C33 C31 C32 O4 -179.0(9) . . . . ?
C33 C31 C32 O3 0.8(14) . . . . ?
C33 C31 C30 C29 0.3(17) . . . . ?
C1 C2 C7 C6 -179.8(9) . . . . ?
C1 C2 C3 C4 -179.9(9) . . . . ?
C34 C28 C29 C30 0.7(17) . . . . ?
C11 C10 C15 C14 4.8(19) . . . . ?
C11 C12 C13 C16 -179.2(12) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C30 C31 C32 O4 -0.7(15) . . . . ?
C30 C31 C32 O3 179.0(10) . . . . ?
C30 C31 C33 C34 0.7(16) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C16 C13 C14 C15 179.9(13) . . . . ?
C15 C10 C11 C12 -3.9(17) . . . . ?
C35 C36 C37 C38 -2.7(19) . . . . ?
C35 C41 C40 C38 1(2) . . . . ?
C29 C28 C34 C33 0.2(17) . . . . ?
C36 C35 C41 C40 1.0(18) . . . . ?
C41 C35 C36 C37 -0.4(17) . . . . ?
C37 C38 C40 C41 -4(2) . . . . ?
C37 C38 C39 O6 -3(2) . . . . ?
C37 C38 C39 O5 170.0(15) . . . . ?
C40 C38 C37 C36 5(2) . . . . ?
C40 C38 C39 O6 174.9(16) . . . . ?
C40 C38 C39 O5 -12(2) . . . . ?
C39 C38 C37 C36 -177.2(13) . . . . ?
C39 C38 C40 C41 178.0(14) . . . . ?
C46 O9 C44 C45 89.4(13) . . . . ?
C46 O9 C44 C43 -91.5(13) . . . . ?
C50 N1 C51 C52 52(3) . . . . ?
C50 N1 C53 C54 81(2) . . . . ?
C51 N1 C50 O10 179(2) . . . . ?
C51 N1 C53 C54 -92.9(19) . . . . ?
C53 N1 C50 O10 5(3) . . . . ?
C53 N1 C51 C52 -135.0(18) . . . . ?
C49 C48 C47 C46 -173.1(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.817 -0.396 0.721 1483.4 277.4 ?
2 0.500 0.000 0.000 133.0 32.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.247
_oxdiff_exptl_absorpt_empirical_full_min 0.485
####################################################################### 
# 
# 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_NKM-567-Ce
_database_code_depnum_ccdc_archive 'CCDC 2448457'
loop_
_audit_author_name
_audit_author_address
'Jinli Zhang'
;Nankai University
China
;
_audit_update_record             
;
2025-05-03 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C107 H81 Ce2 N2 O20'
_chemical_formula_sum            'C107 H81 Ce2 N2 O20'
_chemical_formula_weight         1994.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Ce'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0155(3)
_cell_length_b                   15.2802(2)
_cell_length_c                   19.6685(3)
_cell_angle_alpha                91.6820(10)
_cell_angle_beta                 94.913(2)
_cell_angle_gamma                102.427(2)
_cell_volume                     3509.32(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    39192
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7890
_cell_measurement_theta_min      2.9790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    0.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1013
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.837
_diffrn_reflns_theta_min         2.257
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  93.00   0.50    0.05    --   47.66-125.00  90.00  148
  2  ω     36.00 107.00   0.50    0.13    --  105.90-125.00 120.00  142
  3  ω     69.00 102.00   0.50    0.13    --  105.90 -95.00  90.00   66
  4  ω     39.00 104.00   0.50    0.13    --  105.90 -95.00 150.00  130
  5  ω     71.00 103.00   0.50    0.13    --  105.90 -95.00   0.00   64
  6  ω     86.00 112.00   0.50    0.13    --  105.90-125.00 -60.00   52
  7  ω     40.00  90.00   0.50    0.13    --  105.90 -95.00-120.00  100
  8  ω     42.00  75.00   0.50    0.13    --  105.90 -61.00 -30.00   66
  9  ω     44.00  73.00   0.50    0.13    --  105.90 -61.00 -90.00   58
 10  ω     39.00  65.00   0.50    0.13    --  105.90 -61.00  30.00   52
 11  ω    -24.00  70.00   0.50    0.05    --   47.66 -77.00 132.00  188
 12  ω     33.00 108.00   0.50    0.13    --  105.90 -77.00 132.00  150
 13  ω     33.00  75.00   0.50    0.13    --  105.90 -61.00  90.00   84
 14  ω    109.00 135.00   0.50    0.13    --  105.90  15.00 120.00   52
 15  ω    145.00 170.00   0.50    0.13    --  105.90  15.00 120.00   50
 16  ω     83.00 178.00   0.50    0.13    --  105.90  77.00-101.00  190
 17  ω     93.00 178.00   0.50    0.13    --  105.90  45.00-150.00  170
 18  ω     93.00 157.00   0.50    0.13    --  105.90  30.00-180.00  128
 19  ω     25.00 119.00   0.50    0.05    --   47.66  77.00-101.00  188
 20  ω    -70.00  25.00   0.50    0.05    --  -47.66  77.00-101.00  190
 21  ω    -23.00  28.00   0.50    0.05    --  -47.66  19.00 -90.00  102
 22  ω    -39.00  25.00   0.50    0.05    --  -47.66  38.00-120.00  128
 23  ω    -23.00  28.00   0.50    0.05    --  -47.66  19.00-150.00  102
 24  ω    -23.00  28.00   0.50    0.05    --  -47.66  19.00 -30.00  102
 25  ω    -23.00  28.00   0.50    0.05    --  -47.66  19.00  60.00  102
 26  ω   -108.00 -35.00   0.50    0.13    -- -104.50 110.00  69.40  146
 27  ω   -123.00 -32.00   0.50    0.13    -- -104.50 140.00 135.44  182
 28  ω   -111.00 -35.00   0.50    0.13    -- -104.50 125.00 -60.00  152
 29  ω   -111.00 -35.00   0.50    0.13    -- -104.50 125.00 -90.00  152
 30  ω   -111.00 -35.00   0.50    0.13    -- -104.50 125.00-150.00  152
 31  ω   -123.00 -32.00   0.50    0.13    -- -104.50 140.00-104.33  182
 32  ω   -111.00 -35.00   0.50    0.13    -- -104.50 125.00   0.00  152
 33  ω    -68.00 -32.00   0.50    0.13    -- -104.50  61.00  30.00   72
 34  ω    -68.00 -32.00   0.50    0.13    -- -104.50  61.00  90.00   72
 35  ω    -68.00 -32.00   0.50    0.13    -- -104.50  61.00 150.00   72
 36  ω   -101.00 -32.00   0.50    0.13    -- -104.50  77.00   0.00  138
 37  ω   -101.00 -32.00   0.50    0.13    -- -104.50  77.00 -30.00  138
 38  ω   -101.00 -32.00   0.50    0.13    -- -104.50  77.00-101.00  138
 39  ω   -174.00 -91.00   0.50    0.13    -- -104.50 -51.00-148.29  166
 40  ω   -174.00 -89.00   0.50    0.13    -- -104.50 -58.00-109.28  170
 41  ω   -174.00 -90.00   0.50    0.13    -- -104.50 -56.00-119.65  168
 42  ω   -174.00 -90.00   0.50    0.13    -- -104.50 -56.00-179.84  168
 43  ω   -119.00 -25.00   0.50    0.05    --  -47.66 -77.00 132.00  188
 44  ω   -174.00 -82.00   0.50    0.13    -- -104.50 -77.00 132.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0741273000
_diffrn_orient_matrix_UB_12      0.0483512000
_diffrn_orient_matrix_UB_13      0.0635444000
_diffrn_orient_matrix_UB_21      -0.0983709000
_diffrn_orient_matrix_UB_22      0.0443903000
_diffrn_orient_matrix_UB_23      0.0173083000
_diffrn_orient_matrix_UB_31      -0.0471152000
_diffrn_orient_matrix_UB_32      -0.0798483000
_diffrn_orient_matrix_UB_33      0.0431005000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13362
_reflns_number_total             14357
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.693
_refine_diff_density_min         -3.616
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         14357
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0873
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1632P)²+14.4404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.2558
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C23-O5
 1.37 with sigma of 0.02
 O5-C25
 1.44 with sigma of 0.02
 C25-C26
 1.5 with sigma of 0.02
 C26-C27
 1.5 with sigma of 0.02
 C27-C28
 1.5 with sigma of 0.02
 C23-C25
 2.4 with sigma of 0.02
 O5-C26
 2.4 with sigma of 0.02
 C25-C27
 2.5 with sigma of 0.02
 C26-C28
 2.55 with sigma of 0.02
 O10-C50
 1.26 with sigma of 0.02
 C50-N1
 1.33 with sigma of 0.02
 C51-N1
 1.48 with sigma of 0.02
 N1-C53
 1.48 with sigma of 0.02
 C51-C52
 1.5 with sigma of 0.02
 C53-C54
 1.5 with sigma of 0.02
 C52-N1
 2.5 with sigma of 0.02
 N1-C54
 2.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(O5) = Uanis(C23) =
Uanis(C24) = Uanis(C22)
Uanis(O6) = Uanis(C38) = Uanis(O7)
Uanis(O3) = Uanis(C14) = Uanis(O4) = Uanis(C13)
Uanis(C52) = Uanis(C51) = Uanis(N1) = Uanis(C53) = Uanis(C54) = Uanis(C50) =
Uanis(O10)
3. Others
 Fixed Sof: C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
4.a Ternary CH refined with riding coordinates:
 C29(H29), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C51(H51A,H51B), C53(H53A,H53B), C27(H27A,H27B)
4.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C20(H20), C32(H32), C42(H42), C40(H40), C7(H7), C3(H3), C4(H4),
 C6(H6), C44(H44), C12(H12), C48(H48), C45(H45), C39(H39), C11(H11), C35(H35),
 C36(H36), C49(H49), C16(H16), C15(H15), C50(H50)
4.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C54(H54A,H54B,H54C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce -0.05561(2) 0.11551(2) 0.02422(2) 0.02855(14) Uani 1 1 d . . . . .
O5 O 0.7396(4) 0.5309(4) 0.5124(3) 0.0507(6) Uani 1 1 d D . . . .
O2 O 0.0861(4) 0.0365(4) 0.0711(2) 0.0437(11) Uani 1 1 d . . . . .
O9 O 0.0751(5) 0.1383(4) 0.9317(3) 0.0511(13) Uani 1 1 d . . . . .
O10 O 0.1077(6) 0.2457(5) 0.0594(4) 0.0797(11) Uani 1 1 d D . . . .
O6 O 0.8974(6) 0.2515(6) 0.9672(3) 0.0753(13) Uani 1 1 d . . . . .
O4 O 0.9256(7) 0.1420(6) 0.1534(4) 0.0778(12) Uani 1 1 d . . . . .
O1 O 0.1985(6) -0.0603(4) 0.0750(3) 0.0656(18) Uani 1 1 d . . . . .
O8 O 0.1640(5) 0.0232(4) 0.9343(3) 0.0553(14) Uani 1 1 d . . . . .
C19 C 0.5458(5) 0.2835(4) 0.4628(3) 0.0287(11) Uani 1 1 d . . . . .
C24 C 0.5655(6) 0.5854(6) 0.4955(4) 0.0507(6) Uani 1 1 d . . . . .
C17 C 0.3657(5) 0.2180(4) 0.3968(3) 0.0311(12) Uani 1 1 d . . . . .
H17 H 0.284346 0.205280 0.392158 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5543(6) 0.4306(6) 0.5125(4) 0.0507(6) Uani 1 1 d . . . . .
C9 C 0.5444(6) 0.2063(4) 0.3541(3) 0.0328(12) Uani 1 1 d . . . . .
C8 C 0.4249(5) 0.1881(4) 0.3464(3) 0.0322(12) Uani 1 1 d . . . . .
C23 C 0.6212(6) 0.5156(6) 0.5072(4) 0.0507(6) Uani 1 1 d D . . . .
C20 C 0.6046(5) 0.2519(4) 0.4136(3) 0.0317(12) Uani 1 1 d . . . . .
H20 H 0.685592 0.260996 0.419935 0.038 Uiso 1 1 calc R U . . .
C29 C 0.3757(5) 0.3154(4) 0.5101(3) 0.0307(12) Uani 1 1 d . . . . .
H29 H 0.290219 0.303965 0.504228 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5995(5) 0.3460(4) 0.5244(3) 0.0294(12) Uani 1 1 d . . . . .
H21 H 0.684958 0.357168 0.530175 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4269(5) 0.2672(4) 0.4547(3) 0.0292(11) Uani 1 1 d . . . . .
C31 C 0.5430(5) 0.3057(4) 0.5862(3) 0.0303(12) Uani 1 1 d . . . . .
C43 C 0.3463(6) 0.2040(5) 0.7503(3) 0.0385(14) Uani 1 1 d . . . . .
C30 C 0.4227(5) 0.2892(4) 0.5783(3) 0.0316(12) Uani 1 1 d . . . . .
C46 C 0.2139(6) 0.1336(5) 0.8558(3) 0.0395(14) Uani 1 1 d . . . . .
C41 C 0.4163(6) 0.2422(4) 0.6950(3) 0.0368(13) Uani 1 1 d . . . . .
C32 C 0.5996(6) 0.2927(4) 0.6482(3) 0.0345(13) Uani 1 1 d . . . . .
H32 H 0.680889 0.303993 0.653250 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3570(6) 0.1402(4) 0.2840(3) 0.0364(13) Uani 1 1 d . . . . .
C42 C 0.3605(5) 0.2565(4) 0.6318(3) 0.0328(12) Uani 1 1 d . . . . .
H42 H 0.279205 0.243541 0.625722 0.039 Uiso 1 1 calc R U . . .
C40 C 0.5740(7) 0.3063(5) 0.8293(4) 0.0456(16) Uani 1 1 d . . . . .
H40 H 0.507254 0.330362 0.826251 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6169(6) 0.1914(5) 0.2986(3) 0.0375(14) Uani 1 1 d . . . . .
C7 C 0.2066(6) 0.1306(5) 0.1927(4) 0.0430(15) Uani 1 1 d . . . . .
H7 H 0.146026 0.154155 0.171462 0.052 Uiso 1 1 calc R U . . .
C2 C 0.2313(6) 0.0545(5) 0.1647(3) 0.0395(14) Uani 1 1 d . . . . .
C3 C 0.3187(6) 0.0190(5) 0.1973(3) 0.0413(15) Uani 1 1 d . . . . .
H3 H 0.335348 -0.034454 0.179067 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3809(6) 0.0616(5) 0.2561(3) 0.0402(15) Uani 1 1 d . . . . .
H4 H 0.440393 0.037187 0.277756 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2686(6) 0.1735(5) 0.2511(4) 0.0422(15) Uani 1 1 d . . . . .
H6 H 0.250630 0.226553 0.269267 0.051 Uiso 1 1 calc R U . . .
C44 C 0.2667(7) 0.2481(5) 0.7737(4) 0.0421(15) Uani 1 1 d . . . . .
H44 H 0.256056 0.301984 0.753856 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7805(7) 0.1425(5) 0.2600(4) 0.0457(16) Uani 1 1 d . . . . .
H12 H 0.842177 0.113378 0.268909 0.055 Uiso 1 1 calc R U . . .
C34 C 0.6040(6) 0.2638(4) 0.7715(3) 0.0388(14) Uani 1 1 d . . . . .
C47 C 0.1451(7) 0.0955(5) 0.9117(4) 0.0456(16) Uani 1 1 d . . . . .
C48 C 0.2953(7) 0.0896(5) 0.8317(4) 0.0443(16) Uani 1 1 d . . . . .
H48 H 0.306232 0.035463 0.850978 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2016(6) 0.2133(5) 0.8264(4) 0.0432(15) Uani 1 1 d . . . . .
H45 H 0.147983 0.244675 0.842443 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6422(8) 0.3135(6) 0.8915(4) 0.0508(18) Uani 1 1 d . . . . .
H39 H 0.622724 0.343660 0.930128 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7096(6) 0.1508(5) 0.3106(4) 0.0442(16) Uani 1 1 d . . . . .
H11 H 0.724402 0.128498 0.354214 0.053 Uiso 1 1 calc R U . . .
C1 C 0.1682(7) 0.0071(5) 0.0992(3) 0.0442(16) Uani 1 1 d . . . . .
C33 C 0.5378(6) 0.2629(4) 0.7037(3) 0.0366(13) Uani 1 1 d . . . . .
C35 C 0.7017(7) 0.2269(5) 0.7785(4) 0.0447(16) Uani 1 1 d . . . . .
H35 H 0.722423 0.197162 0.740040 0.054 Uiso 1 1 calc R U . . .
C36 C 0.7676(7) 0.2329(5) 0.8394(4) 0.0462(16) Uani 1 1 d . . . . .
H36 H 0.833361 0.207593 0.842886 0.055 Uiso 1 1 calc R U . . .
C49 C 0.3599(7) 0.1253(5) 0.7796(4) 0.0454(16) Uani 1 1 d . . . . .
H49 H 0.414597 0.094871 0.763719 0.054 Uiso 1 1 calc R U . . .
C37 C 0.7382(7) 0.2764(5) 0.8966(4) 0.0486(17) Uani 1 1 d . . . . .
C13 C 0.7619(10) 0.1763(9) 0.1968(5) 0.0778(12) Uani 1 1 d . . . . .
C16 C 0.5992(8) 0.2246(6) 0.2334(4) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.536702 0.252648 0.223593 0.065 Uiso 1 1 calc R U . . .
C25 C 0.7914(6) 0.5504(6) 0.5809(4) 0.0507(6) Uani 1 1 d D . . . .
H25A H 0.768416 0.497959 0.608944 0.061 Uiso 1 1 calc R U . . .
H25B H 0.766585 0.602061 0.601490 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8381(11) 0.1668(9) 0.1423(5) 0.0778(12) Uani 1 1 d . . . . .
N1 N 0.2637(7) 0.3442(6) 0.0297(5) 0.0797(11) Uani 1 1 d D . . . .
O3 O 0.7810(7) 0.1620(6) 0.0758(4) 0.0778(12) Uani 1 1 d . . . . .
C15 C 0.6715(11) 0.2170(7) 0.1836(4) 0.076(3) Uani 1 1 d . . . . .
H15 H 0.658624 0.240045 0.139976 0.092 Uiso 1 1 calc R U . . .
C38 C 0.8102(10) 0.2832(9) 0.9618(5) 0.0753(13) Uani 1 1 d . . . . .
C50 C 0.1579(9) 0.3002(8) 0.0201(6) 0.0797(11) Uani 1 1 d D . . . .
H50 H 0.114848 0.310412 -0.020586 0.096 Uiso 1 1 calc R U . . .
O7 O 0.7705(6) 0.3234(6) 1.0120(3) 0.0753(13) Uani 1 1 d . . . . .
C26 C 0.9172(6) 0.5718(6) 0.5784(4) 0.0507(6) Uani 1 1 d D . . . .
H26A H 0.940290 0.518928 0.558442 0.061 Uiso 1 1 calc R U . . .
H26B H 0.954374 0.583162 0.625691 0.061 Uiso 1 1 calc R U . . .
C51 C 0.3376(9) 0.3193(7) 0.0861(6) 0.0797(11) Uani 1 1 d D . . . .
H51A H 0.293855 0.307113 0.126522 0.096 Uiso 1 1 calc R U . . .
H51B H 0.403465 0.370047 0.098755 0.096 Uiso 1 1 calc R U . . .
C53 C 0.3198(10) 0.4037(7) -0.0225(6) 0.0797(11) Uani 1 1 d D . . . .
H53A H 0.392212 0.386446 -0.031493 0.096 Uiso 1 1 calc R U . . .
H53B H 0.269178 0.393751 -0.065731 0.096 Uiso 1 1 calc R U . . .
C27 C 0.9594(6) 0.6505(6) 0.5382(4) 0.0507(6) Uani 1 1 d D . . . .
H27A H 0.927155 0.701196 0.553919 0.061 Uiso 1 1 calc R U . . .
H27B H 0.931057 0.635869 0.489569 0.061 Uiso 1 1 calc R U . . .
C28 C 1.0888(6) 0.6799(6) 0.5439(4) 0.0507(6) Uani 1 1 d D . . . .
H28A H 1.113188 0.704673 0.500886 0.076 Uiso 1 1 calc R U . . .
H28B H 1.122612 0.628117 0.553523 0.076 Uiso 1 1 calc R U . . .
H28C H 1.114176 0.725821 0.581136 0.076 Uiso 1 1 calc R U . . .
C54 C 0.3447(19) 0.4991(10) -0.0018(12) 0.0797(11) Uani 0.5 1 d D . P . .
H54A H 0.383605 0.534028 -0.037286 0.120 Uiso 0.5 1 calc R U P . .
H54B H 0.394121 0.509570 0.041227 0.120 Uiso 0.5 1 calc R U P . .
H54C H 0.272945 0.517721 0.004472 0.120 Uiso 0.5 1 calc R U P . .
C52 C 0.3818(9) 0.2354(7) 0.0658(6) 0.0797(11) Uani 1 1 d D . . . .
H52A H 0.442655 0.252161 0.035369 0.120 Uiso 1 1 calc R U . . .
H52B H 0.318763 0.190380 0.042108 0.120 Uiso 1 1 calc R U . . .
H52C H 0.412139 0.210428 0.106904 0.120 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Ce1 4.1479(6) 2 ?
Ce1 O2 2.426(5) . ?
Ce1 O2 2.882(5) 2 ?
Ce1 O9 2.488(5) 1_554 ?
Ce1 O10 2.508(7) . ?
Ce1 O6 2.536(7) 1_454 ?
Ce1 O4 2.598(7) 1_455 ?
Ce1 O1 2.485(5) 2 ?
Ce1 O8 2.439(5) 2_556 ?
Ce1 C1 3.051(7) 2 ?
Ce1 C14 2.910(9) 1_455 ?
Ce1 O3 2.508(7) 1_455 ?
O5 C23 1.385(8) . ?
O5 C25 1.429(8) . ?
O2 C1 1.262(9) . ?
O9 C47 1.252(10) . ?
O10 C50 1.248(11) . ?
O6 C38 1.244(13) . ?
O4 C14 1.197(14) . ?
O1 C1 1.257(10) . ?
O8 C47 1.262(10) . ?
C19 C20 1.381(8) . ?
C19 C21 1.525(8) . ?
C19 C18 1.390(8) . ?
C24 C22 1.401(10) 2_666 ?
C24 C23 1.390(12) . ?
C24 C29 1.539(11) 2_666 ?
C17 H17 0.9500 . ?
C17 C8 1.390(9) . ?
C17 C18 1.404(8) . ?
C22 C23 1.384(12) . ?
C22 C21 1.524(11) . ?
C9 C8 1.397(9) . ?
C9 C20 1.401(8) . ?
C9 C10 1.496(9) . ?
C8 C5 1.493(8) . ?
C20 H20 0.9500 . ?
C29 H29 1.0000 . ?
C29 C18 1.540(8) . ?
C29 C30 1.508(9) . ?
C21 H21 1.0000 . ?
C21 C31 1.524(8) . ?
C31 C30 1.408(8) . ?
C31 C32 1.386(9) . ?
C43 C41 1.487(9) . ?
C43 C44 1.383(10) . ?
C43 C49 1.384(10) . ?
C30 C42 1.386(9) . ?
C46 C47 1.489(9) . ?
C46 C48 1.406(11) . ?
C46 C45 1.394(10) . ?
C41 C42 1.407(9) . ?
C41 C33 1.420(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.405(9) . ?
C5 C4 1.401(9) . ?
C5 C6 1.393(9) . ?
C42 H42 0.9500 . ?
C40 H40 0.9500 . ?
C40 C34 1.404(10) . ?
C40 C39 1.399(11) . ?
C10 C11 1.394(10) . ?
C10 C16 1.408(10) . ?
C7 H7 0.9500 . ?
C7 C2 1.371(10) . ?
C7 C6 1.381(10) . ?
C2 C3 1.399(10) . ?
C2 C1 1.517(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(9) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.401(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(10) . ?
C12 C13 1.380(14) . ?
C34 C33 1.492(9) . ?
C34 C35 1.405(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(10) . ?
C45 H45 0.9500 . ?
C39 H39 0.9500 . ?
C39 C37 1.388(12) . ?
C11 H11 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.368(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(11) . ?
C49 H49 0.9500 . ?
C37 C38 1.471(12) . ?
C13 C14 1.492(13) . ?
C13 C15 1.373(15) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.481(9) . ?
C14 O3 1.415(14) . ?
N1 C50 1.299(11) . ?
N1 C51 1.471(11) . ?
N1 C53 1.498(12) . ?
C15 H15 0.9500 . ?
C38 O7 1.323(13) . ?
C50 H50 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.481(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.545(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.462(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O2 Ce1 Ce1 34.84(10) 2 2 ?
O2 Ce1 Ce1 42.74(12) . 2 ?
O2 Ce1 O2 77.57(15) . 2 ?
O2 Ce1 O9 81.20(19) . 1_554 ?
O2 Ce1 O10 79.8(2) . . ?
O2 Ce1 O6 149.5(2) . 1_454 ?
O2 Ce1 O4 81.0(2) . 1_455 ?
O2 Ce1 O1 125.12(18) . 2 ?
O2 Ce1 O8 74.31(19) . 2_556 ?
O2 Ce1 C1 101.86(19) . 2 ?
O2 Ce1 C1 24.35(18) 2 2 ?
O2 Ce1 C14 104.6(3) . 1_455 ?
O2 Ce1 C14 137.8(3) 2 1_455 ?
O2 Ce1 O3 131.2(2) . 1_455 ?
O9 Ce1 Ce1 68.08(13) 1_554 2 ?
O9 Ce1 O2 65.89(16) 1_554 2 ?
O9 Ce1 O10 71.2(2) 1_554 . ?
O9 Ce1 O6 77.1(2) 1_554 1_454 ?
O9 Ce1 O4 145.7(2) 1_554 1_455 ?
O9 Ce1 C1 71.47(19) 1_554 2 ?
O9 Ce1 C14 156.1(3) 1_554 1_455 ?
O9 Ce1 O3 146.3(2) 1_554 1_455 ?
O10 Ce1 Ce1 112.2(2) . 2 ?
O10 Ce1 O2 133.8(2) . 2 ?
O10 Ce1 O6 73.0(3) . 1_454 ?
O10 Ce1 O4 76.9(3) . 1_455 ?
O10 Ce1 C1 141.9(2) . 2 ?
O10 Ce1 C14 86.8(3) . 1_455 ?
O10 Ce1 O3 102.1(3) . 1_455 ?
O6 Ce1 Ce1 139.71(17) 1_454 2 ?
O6 Ce1 O2 111.88(19) 1_454 2 ?
O6 Ce1 O4 105.6(2) 1_454 1_455 ?
O6 Ce1 C1 91.4(2) 1_454 2 ?
O6 Ce1 C14 87.8(3) 1_454 1_455 ?
O4 Ce1 Ce1 114.52(18) 1_455 2 ?
O4 Ce1 O2 136.9(2) 1_455 2 ?
O4 Ce1 C1 141.2(2) 1_455 2 ?
O4 Ce1 C14 24.3(3) 1_455 1_455 ?
O1 Ce1 Ce1 82.53(15) 2 2 ?
O1 Ce1 O2 47.84(18) 2 2 ?
O1 Ce1 O9 81.2(2) 2 1_554 ?
O1 Ce1 O10 139.6(2) 2 . ?
O1 Ce1 O6 72.4(2) 2 1_454 ?
O1 Ce1 O4 132.8(3) 2 1_455 ?
O1 Ce1 C1 23.5(2) 2 2 ?
O1 Ce1 C14 112.0(3) 2 1_455 ?
O1 Ce1 O3 84.6(3) 2 1_455 ?
O8 Ce1 Ce1 64.16(15) 2_556 2 ?
O8 Ce1 O2 66.44(17) 2_556 2 ?
O8 Ce1 O9 129.84(19) 2_556 1_554 ?
O8 Ce1 O10 142.0(2) 2_556 . ?
O8 Ce1 O6 136.2(2) 2_556 1_454 ?
O8 Ce1 O4 71.9(2) 2_556 1_455 ?
O8 Ce1 O1 78.4(2) 2_556 2 ?
O8 Ce1 C1 71.76(19) 2_556 2 ?
O8 Ce1 C14 73.6(3) 2_556 1_455 ?
O8 Ce1 O3 76.0(2) 2_556 1_455 ?
C1 Ce1 Ce1 59.15(15) 2 2 ?
C14 Ce1 Ce1 131.4(3) 1_455 2 ?
C14 Ce1 C1 128.1(3) 1_455 2 ?
O3 Ce1 Ce1 139.8(2) 1_455 2 ?
O3 Ce1 O2 123.0(2) 1_455 2 ?
O3 Ce1 O6 69.4(3) 1_455 1_454 ?
O3 Ce1 O4 53.3(2) 1_455 1_455 ?
O3 Ce1 C1 104.4(2) 1_455 2 ?
O3 Ce1 C14 29.1(3) 1_455 1_455 ?
C23 O5 C25 113.6(6) . . ?
Ce1 O2 Ce1 102.43(15) . 2 ?
C1 O2 Ce1 85.4(4) . 2 ?
C1 O2 Ce1 171.2(5) . . ?
C47 O9 Ce1 132.9(5) . 1_556 ?
C50 O10 Ce1 125.5(7) . . ?
C38 O6 Ce1 133.2(8) . 1_656 ?
C14 O4 Ce1 92.6(6) . 1_655 ?
C1 O1 Ce1 104.4(5) . 2 ?
C47 O8 Ce1 138.1(5) . 2_556 ?
C20 C19 C21 125.8(6) . . ?
C20 C19 C18 120.1(5) . . ?
C18 C19 C21 113.7(5) . . ?
C22 C24 C29 113.5(7) 2_666 2_666 ?
C23 C24 C22 120.9(8) . 2_666 ?
C23 C24 C29 125.6(7) . 2_666 ?
C8 C17 H17 120.3 . . ?
C8 C17 C18 119.5(6) . . ?
C18 C17 H17 120.3 . . ?
C24 C22 C21 113.2(7) 2_666 . ?
C23 C22 C24 121.5(8) . 2_666 ?
C23 C22 C21 125.3(7) . . ?
C8 C9 C20 120.2(6) . . ?
C8 C9 C10 124.2(6) . . ?
C20 C9 C10 115.2(6) . . ?
C17 C8 C9 119.9(5) . . ?
C17 C8 C5 117.9(6) . . ?
C9 C8 C5 122.2(6) . . ?
O5 C23 C24 120.8(8) . . ?
C22 C23 O5 121.5(8) . . ?
C22 C23 C24 117.7(7) . . ?
C19 C20 C9 119.9(6) . . ?
C19 C20 H20 120.1 . . ?
C9 C20 H20 120.1 . . ?
C24 C29 H29 113.5 2_666 . ?
C18 C29 C24 103.0(5) . 2_666 ?
C18 C29 H29 113.5 . . ?
C30 C29 C24 105.4(5) . 2_666 ?
C30 C29 H29 113.5 . . ?
C30 C29 C18 106.9(5) . . ?
C19 C21 C22 104.0(5) . . ?
C19 C21 H21 113.5 . . ?
C19 C21 C31 106.6(5) . . ?
C22 C21 H21 113.5 . . ?
C22 C21 C31 105.0(5) . . ?
C31 C21 H21 113.5 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 C29 113.5(5) . . ?
C17 C18 C29 125.8(5) . . ?
C30 C31 C21 113.8(5) . . ?
C32 C31 C21 125.8(6) . . ?
C32 C31 C30 120.2(6) . . ?
C44 C43 C41 119.8(6) . . ?
C44 C43 C49 119.0(6) . . ?
C49 C43 C41 121.2(6) . . ?
C31 C30 C29 113.2(5) . . ?
C42 C30 C29 126.8(6) . . ?
C42 C30 C31 119.9(6) . . ?
C48 C46 C47 120.0(7) . . ?
C45 C46 C47 122.0(7) . . ?
C45 C46 C48 118.0(6) . . ?
C42 C41 C43 119.0(6) . . ?
C42 C41 C33 119.1(6) . . ?
C33 C41 C43 121.9(6) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(6) . . ?
C33 C32 H32 119.8 . . ?
C4 C5 C8 121.4(6) . . ?
C6 C5 C8 120.6(6) . . ?
C6 C5 C4 118.0(6) . . ?
C30 C42 C41 120.8(6) . . ?
C30 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C34 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C34 120.3(7) . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 C16 117.5(6) . . ?
C16 C10 C9 120.8(6) . . ?
C2 C7 H7 119.5 . . ?
C2 C7 C6 120.9(7) . . ?
C6 C7 H7 119.5 . . ?
C7 C2 C3 119.1(6) . . ?
C7 C2 C1 122.7(6) . . ?
C3 C2 C1 118.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(7) . . ?
C7 C6 H6 119.5 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(7) . . ?
C45 C44 H44 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.3(8) . . ?
C40 C34 C33 120.6(6) . . ?
C40 C34 C35 118.2(7) . . ?
C35 C34 C33 121.0(6) . . ?
O9 C47 O8 126.6(7) . . ?
O9 C47 C46 117.2(7) . . ?
O8 C47 C46 116.2(7) . . ?
C46 C48 H48 120.0 . . ?
C49 C48 C46 120.1(7) . . ?
C49 C48 H48 120.0 . . ?
C46 C45 C44 121.3(6) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C40 C39 H39 120.0 . . ?
C37 C39 C40 120.0(7) . . ?
C37 C39 H39 120.0 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(7) . . ?
C12 C11 H11 119.4 . . ?
O2 C1 Ce1 70.3(4) . 2 ?
O2 C1 C2 118.5(7) . . ?
O1 C1 Ce1 52.1(4) . 2 ?
O1 C1 O2 122.3(6) . . ?
O1 C1 C2 119.2(7) . . ?
C2 C1 Ce1 170.4(5) . 2 ?
C41 C33 C34 122.7(6) . . ?
C32 C33 C41 119.5(6) . . ?
C32 C33 C34 117.5(6) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.5(7) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(7) . . ?
C37 C36 H36 120.0 . . ?
C43 C49 C48 121.5(7) . . ?
C43 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C39 C37 C36 119.9(7) . . ?
C39 C37 C38 120.5(8) . . ?
C36 C37 C38 119.6(8) . . ?
C12 C13 C14 120.2(10) . . ?
C15 C13 C12 119.8(8) . . ?
C15 C13 C14 120.0(10) . . ?
C10 C16 H16 119.6 . . ?
C15 C16 C10 120.9(8) . . ?
C15 C16 H16 119.6 . . ?
O5 C25 H25A 110.1 . . ?
O5 C25 H25B 110.1 . . ?
O5 C25 C26 107.9(6) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
O4 C14 Ce1 63.1(5) . 1_655 ?
O4 C14 C13 122.4(10) . . ?
O4 C14 O3 122.2(9) . . ?
C13 C14 Ce1 167.2(9) . 1_655 ?
O3 C14 Ce1 59.5(4) . 1_655 ?
O3 C14 C13 112.5(10) . . ?
C50 N1 C51 118.2(9) . . ?
C50 N1 C53 122.4(9) . . ?
C51 N1 C53 117.9(8) . . ?
C14 O3 Ce1 91.4(6) . 1_655 ?
C13 C15 C16 120.4(8) . . ?
C13 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
O6 C38 C37 121.4(10) . . ?
O6 C38 O7 125.3(9) . . ?
O7 C38 C37 113.2(9) . . ?
O10 C50 N1 125.9(10) . . ?
O10 C50 H50 117.0 . . ?
N1 C50 H50 117.0 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C25 C26 C27 113.8(7) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
N1 C51 H51A 109.4 . . ?
N1 C51 H51B 109.4 . . ?
N1 C51 C52 111.1(9) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
N1 C53 H53A 108.9 . . ?
N1 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 N1 113.6(12) . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C26 C27 C28 113.5(7) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O2 C1 O1 3.5(8) 2 . . . ?
Ce1 O2 C1 C2 -175.8(6) 2 . . . ?
Ce1 O9 C47 O8 2.7(12) 1_556 . . . ?
Ce1 O9 C47 C46 -176.7(5) 1_556 . . . ?
Ce1 O10 C50 N1 -151.7(10) . . . . ?
Ce1 O6 C38 C37 -107.1(11) 1_656 . . . ?
Ce1 O6 C38 O7 71.2(17) 1_656 . . . ?
Ce1 O4 C14 C13 166.6(12) 1_655 . . . ?
Ce1 O4 C14 O3 7.1(13) 1_655 . . . ?
Ce1 O1 C1 O2 -4.2(9) 2 . . . ?
Ce1 O1 C1 C2 175.1(5) 2 . . . ?
Ce1 O8 C47 O9 37.6(12) 2_556 . . . ?
Ce1 O8 C47 C46 -142.9(6) 2_556 . . . ?
O5 C25 C26 C27 60.7(9) . . . . ?
O4 C14 O3 Ce1 -7.4(13) . . . 1_655 ?
C19 C21 C31 C30 -54.0(7) . . . . ?
C19 C21 C31 C32 131.8(6) . . . . ?
C24 C22 C23 O5 -177.4(7) 2_666 . . . ?
C24 C22 C23 C24 1.8(13) 2_666 . . . ?
C24 C22 C21 C19 56.3(8) 2_666 . . . ?
C24 C22 C21 C31 -55.5(8) 2_666 . . . ?
C24 C29 C18 C19 56.6(7) 2_666 . . . ?
C24 C29 C18 C17 -117.4(7) 2_666 . . . ?
C24 C29 C30 C31 -55.0(7) 2_666 . . . ?
C24 C29 C30 C42 121.6(7) 2_666 . . . ?
C17 C8 C5 C4 -135.6(7) . . . . ?
C17 C8 C5 C6 45.3(9) . . . . ?
C22 C24 C23 O5 177.5(7) 2_666 . . . ?
C22 C24 C23 C22 -1.8(13) 2_666 . . . ?
C22 C21 C31 C30 56.0(7) . . . . ?
C22 C21 C31 C32 -118.2(7) . . . . ?
C9 C8 C5 C4 46.9(10) . . . . ?
C9 C8 C5 C6 -132.2(7) . . . . ?
C9 C10 C11 C12 -175.9(7) . . . . ?
C9 C10 C16 C15 175.0(9) . . . . ?
C8 C17 C18 C19 -2.1(9) . . . . ?
C8 C17 C18 C29 171.5(6) . . . . ?
C8 C9 C20 C19 -3.8(9) . . . . ?
C8 C9 C10 C11 -135.2(7) . . . . ?
C8 C9 C10 C16 50.0(10) . . . . ?
C8 C5 C4 C3 -178.6(7) . . . . ?
C8 C5 C6 C7 178.8(7) . . . . ?
C23 O5 C25 C26 -175.9(7) . . . . ?
C23 C22 C21 C19 -121.3(8) . . . . ?
C23 C22 C21 C31 126.9(8) . . . . ?
C20 C19 C21 C22 116.3(7) . . . . ?
C20 C19 C21 C31 -133.0(6) . . . . ?
C20 C19 C18 C17 0.5(9) . . . . ?
C20 C19 C18 C29 -173.8(5) . . . . ?
C20 C9 C8 C17 2.2(9) . . . . ?
C20 C9 C8 C5 179.7(6) . . . . ?
C20 C9 C10 C11 53.2(9) . . . . ?
C20 C9 C10 C16 -121.7(8) . . . . ?
C29 C24 C23 O5 -2.4(12) 2_666 . . . ?
C29 C24 C23 C22 178.3(7) 2_666 . . . ?
C29 C30 C42 C41 -174.3(6) . . . . ?
C21 C19 C20 C9 -170.1(6) . . . . ?
C21 C19 C18 C17 173.9(5) . . . . ?
C21 C19 C18 C29 -0.4(7) . . . . ?
C21 C22 C23 O5 0.0(12) . . . . ?
C21 C22 C23 C24 179.3(7) . . . . ?
C21 C31 C30 C29 -0.2(7) . . . . ?
C21 C31 C30 C42 -177.1(5) . . . . ?
C21 C31 C32 C33 173.9(6) . . . . ?
C18 C19 C20 C9 2.4(9) . . . . ?
C18 C19 C21 C22 -56.6(7) . . . . ?
C18 C19 C21 C31 54.0(7) . . . . ?
C18 C17 C8 C9 0.7(9) . . . . ?
C18 C17 C8 C5 -176.9(6) . . . . ?
C18 C29 C30 C31 54.1(7) . . . . ?
C18 C29 C30 C42 -129.3(6) . . . . ?
C31 C30 C42 C41 2.1(9) . . . . ?
C31 C32 C33 C41 2.8(10) . . . . ?
C31 C32 C33 C34 -170.8(6) . . . . ?
C43 C41 C42 C30 -178.0(6) . . . . ?
C43 C41 C33 C32 175.5(6) . . . . ?
C43 C41 C33 C34 -11.2(10) . . . . ?
C43 C44 C45 C46 -1.0(12) . . . . ?
C30 C29 C18 C19 -54.2(7) . . . . ?
C30 C29 C18 C17 131.8(6) . . . . ?
C30 C31 C32 C33 0.0(9) . . . . ?
C46 C48 C49 C43 0.0(12) . . . . ?
C41 C43 C44 C45 -179.1(7) . . . . ?
C41 C43 C49 C48 179.5(7) . . . . ?
C32 C31 C30 C29 174.3(6) . . . . ?
C32 C31 C30 C42 -2.5(9) . . . . ?
C42 C41 C33 C32 -3.3(9) . . . . ?
C42 C41 C33 C34 170.0(6) . . . . ?
C40 C34 C33 C41 -45.9(10) . . . . ?
C40 C34 C33 C32 127.5(7) . . . . ?
C40 C34 C35 C36 -0.9(11) . . . . ?
C40 C39 C37 C36 0.8(12) . . . . ?
C40 C39 C37 C38 -179.8(9) . . . . ?
C10 C9 C8 C17 -169.1(6) . . . . ?
C10 C9 C8 C5 8.4(10) . . . . ?
C10 C9 C20 C19 168.2(6) . . . . ?
C10 C16 C15 C13 0.3(18) . . . . ?
C7 C2 C3 C4 -1.5(11) . . . . ?
C7 C2 C1 O2 -3.5(11) . . . . ?
C7 C2 C1 O1 177.1(8) . . . . ?
C2 C7 C6 C5 -0.8(12) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C3 C2 C1 O2 177.0(7) . . . . ?
C3 C2 C1 O1 -2.3(11) . . . . ?
C4 C5 C6 C7 -0.3(11) . . . . ?
C6 C5 C4 C3 0.5(11) . . . . ?
C6 C7 C2 C3 1.7(12) . . . . ?
C6 C7 C2 C1 -177.8(7) . . . . ?
C44 C43 C41 C42 -58.3(9) . . . . ?
C44 C43 C41 C33 123.0(8) . . . . ?
C44 C43 C49 C48 0.1(12) . . . . ?
C12 C13 C14 Ce1 101(4) . . . 1_655 ?
C12 C13 C14 O4 -11(2) . . . . ?
C12 C13 C14 O3 150.5(11) . . . . ?
C12 C13 C15 C16 0.3(19) . . . . ?
C34 C40 C39 C37 -1.6(12) . . . . ?
C34 C35 C36 C37 0.1(12) . . . . ?
C47 C46 C48 C49 -179.9(7) . . . . ?
C47 C46 C45 C44 -179.7(7) . . . . ?
C48 C46 C47 O9 179.0(7) . . . . ?
C48 C46 C47 O8 -0.6(10) . . . . ?
C48 C46 C45 C44 1.0(11) . . . . ?
C45 C46 C47 O9 -0.3(11) . . . . ?
C45 C46 C47 O8 -179.8(7) . . . . ?
C45 C46 C48 C49 -0.6(11) . . . . ?
C39 C40 C34 C33 -174.6(7) . . . . ?
C39 C40 C34 C35 1.7(11) . . . . ?
C39 C37 C38 O6 -179.0(10) . . . . ?
C39 C37 C38 O7 2.6(15) . . . . ?
C11 C10 C16 C15 0.0(13) . . . . ?
C11 C12 C13 C14 -179.7(10) . . . . ?
C11 C12 C13 C15 -1.1(17) . . . . ?
C1 C2 C3 C4 178.0(7) . . . . ?
C33 C41 C42 C30 0.8(9) . . . . ?
C33 C34 C35 C36 175.4(7) . . . . ?
C35 C34 C33 C41 137.9(7) . . . . ?
C35 C34 C33 C32 -48.7(9) . . . . ?
C35 C36 C37 C39 0.0(12) . . . . ?
C35 C36 C37 C38 -179.5(9) . . . . ?
C36 C37 C38 O6 0.4(16) . . . . ?
C36 C37 C38 O7 -178.0(9) . . . . ?
C49 C43 C41 C42 122.3(8) . . . . ?
C49 C43 C41 C33 -56.5(10) . . . . ?
C49 C43 C44 C45 0.4(11) . . . . ?
C13 C12 C11 C10 1.5(13) . . . . ?
C13 C14 O3 Ce1 -168.7(10) . . . 1_655 ?
C16 C10 C11 C12 -0.8(11) . . . . ?
C25 O5 C23 C24 91.9(9) . . . . ?
C25 O5 C23 C22 -88.9(9) . . . . ?
C25 C26 C27 C28 172.0(7) . . . . ?
C14 C13 C15 C16 178.8(11) . . . . ?
C15 C13 C14 Ce1 -77(4) . . . 1_655 ?
C15 C13 C14 O4 170.7(13) . . . . ?
C15 C13 C14 O3 -28.0(17) . . . . ?
C50 N1 C51 C52 80.2(14) . . . . ?
C50 N1 C53 C54 110.8(16) . . . . ?
C51 N1 C50 O10 10(2) . . . . ?
C51 N1 C53 C54 -83.1(16) . . . . ?
C53 N1 C50 O10 175.7(12) . . . . ?
C53 N1 C51 C52 -86.5(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.722 -0.919 -0.446 1533.4 281.2 ?
2 0.500 0.000 0.000 133.8 29.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.050
_oxdiff_exptl_absorpt_empirical_full_min 0.415
####################################################################### 
# 
# 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_NKM-567-Tb
_database_code_depnum_ccdc_archive 'CCDC 2448458'
loop_
_audit_author_name
_audit_author_address
'Jinli Zhang'
;Nankai University
China
;
_audit_update_record             
;
2025-05-03 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C105.1 H75.9 N2 O19.6 Tb2'
_chemical_formula_sum            'C105.10 H75.90 N2 O19.60 Tb2'
_chemical_formula_weight         1998.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Tb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7036(5)
_cell_length_b                   15.2043(7)
_cell_length_c                   19.7918(7)
_cell_angle_alpha                91.859(3)
_cell_angle_beta                 94.475(3)
_cell_angle_gamma                103.284(4)
_cell_volume                     3412.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10645
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3240
_cell_measurement_theta_min      2.9900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1007
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65840
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  68.00   0.50    0.21    --   47.66 -71.00 113.00  184
  2  ω     73.00  99.00   0.50    0.83    --  106.53 -77.00 -90.00   52
  3  ω     36.00  72.00   0.50    0.83    --  106.53 -77.00 -90.00   72
  4  ω     35.00  74.00   0.50    0.83    --  106.53 -61.00 -90.00   78
  5  ω     21.00  46.00   0.50    0.21    --   47.66 -38.00 -90.00   50
  6  ω     28.00 119.00   0.50    0.21    --   47.66  71.00-115.00  182
  7  ω    132.00 159.00   0.50    0.83    --  106.53  71.00-115.00   54
  8  ω    150.00 177.00   0.50    0.83    --  106.53  15.00-180.00   54
  9  ω     94.00 127.00   0.50    0.83    --  106.53  15.00-180.00   66
 10  ω     47.00  88.00   0.50    0.83    --  106.53 -95.00  30.00   82
 11  ω      0.00  27.00   0.50    0.21    --  -47.66  19.00-120.00   54
 12  ω    -68.00  25.00   0.50    0.21    --  -47.66  71.00-115.00  186
 13  ω    -21.00  20.00   0.50    0.21    --  -47.66  19.00  60.00   82
 14  ω    -66.00 -41.00   0.50    0.83    -- -104.50  61.00  30.00   50
 15  ω    -80.00 -43.00   0.50    0.83    -- -104.50  71.00-115.00   74
 16  ω    -58.00 -33.00   0.50    0.83    -- -104.50  61.00-120.00   50
 17  ω   -174.00 -87.00   0.50    0.83    -- -104.50 -71.00 113.00  174
 18  ω   -123.00 -98.00   0.50    0.83    -- -104.50 -15.00 150.00   50
 19  ω   -173.00-140.00   0.50    0.83    -- -104.50 -15.00 150.00   66
 20  ω     73.00 100.00   0.50    0.86    --  106.53 -77.00 -90.00   54
 21  ω     43.00  72.00   0.50    0.86    --  106.53 -77.00 -90.00   58
 22  ω     34.00  73.00   0.50    0.86    --  106.53 -61.00 -90.00   78
 23  ω    -12.00  16.00   0.50    0.22    --   47.66 -71.00 113.00   56
 24  ω     39.00  64.00   0.50    0.86    --  106.53 -71.00 113.00   50
 25  ω      1.00  26.00   0.50    0.22    --   47.66 -38.00 -90.00   50
 26  ω     55.00 119.00   0.50    0.22    --   47.66  71.00-115.00  128
 27  ω     88.00 171.00   0.50    0.86    --  106.53  71.00-115.00  166
 28  ω    153.00 178.00   0.50    0.86    --  106.53  15.00-180.00   50
 29  ω     96.00 122.00   0.50    0.86    --  106.53  15.00-180.00   52
 30  ω     50.00  84.00   0.50    0.86    --  106.53 -95.00  30.00   68
 31  ω    -20.00  21.00   0.50    0.22    --  -47.66  19.00  60.00   82
 32  ω    -34.00   8.00   0.50    0.22    --  -47.66  71.00-115.00   84
 33  ω     -2.00  23.00   0.50    0.22    --  -47.66  19.00-120.00   50
 34  ω    -69.00 -38.00   0.50    0.86    -- -104.50  71.00-115.00   62
 35  ω    -67.00 -32.00   0.50    0.86    -- -104.50  61.00-120.00   70
 36  ω    -65.00 -40.00   0.50    0.86    -- -104.50  61.00  30.00   50
 37  ω   -116.00 -91.00   0.50    0.86    -- -104.50 -15.00 150.00   50
 38  ω   -173.00-131.00   0.50    0.86    -- -104.50 -15.00 150.00   84
 39  ω   -169.00-142.00   0.50    0.86    -- -104.50 -71.00 113.00   54
 40  ω    -61.00 -32.00   0.50    0.87    -- -104.50  61.00  60.00   58
 41  ω    -65.00 -39.00   0.50    0.87    -- -104.50  61.00  30.00   52
 42  ω    -58.00 -32.00   0.50    0.87    -- -104.50  61.00   0.00   52
 43  ω    -22.00  28.00   0.50    0.22    --  -47.66  17.00  94.00  100
 44  ω    -68.00 -36.00   0.50    0.87    -- -104.50  61.00 -60.00   64
 45  ω    -67.00 -41.00   0.50    0.87    -- -104.50  61.00 -90.00   52
 46  ω   -119.00 -91.00   0.50    0.87    -- -104.50 -17.00 -73.00   56
 47  ω   -122.00 -34.00   0.50    0.22    --  -47.66 -17.00 -73.00  176
 48  ω     55.00 102.00   0.50    0.22    --   47.66  17.00  94.00   94
 49  ω     95.00 178.00   0.50    0.87    --  106.53  17.00  94.00  166
 50  ω     35.00 106.00   0.50    0.87    --  106.53 -77.00 -30.00  142
 51  ω     34.00  59.00   0.50    0.87    --  106.53 -61.00 -30.00   50
 52  ω    -26.00  29.00   0.50    0.22    --   47.66 -17.00 -73.00  110
 53  ω     58.00 101.00   0.50    0.87    --  106.53 -77.00-180.00   86
 54  ω     39.00  95.00   0.50    0.87    --  106.53-125.00-180.00  112
 55  ω     56.00 107.00   0.50    0.87    --  106.53-125.00-150.00  102
 56  ω     20.00  90.00   0.50    0.22    --   47.66-125.00-180.00  140
 57  ω    -68.00 -43.00   0.50    1.04    -- -104.50  61.00-120.00   50
 58  ω    -66.00 -38.00   0.50    1.04    -- -104.50  61.00 -90.00   56
 59  ω    -67.00 -37.00   0.50    1.04    -- -104.50  61.00 -60.00   60
 60  ω    -58.00 -32.00   0.50    1.04    -- -104.50  61.00   0.00   52
 61  ω    -22.00  28.00   0.50    0.26    --  -47.66  17.00  95.00  100
 62  ω    -64.00 -38.00   0.50    1.04    -- -104.50  61.00  30.00   52
 63  ω   -173.00 -96.00   0.50    1.04    -- -104.50 -17.00 -73.00  154
 64  ω   -122.00 -34.00   0.50    0.26    --  -47.66 -17.00 -73.00  176
 65  ω     20.00  89.00   0.50    0.26    --   47.66-125.00-180.00  138
 66  ω     37.00  63.00   0.50    1.04    --  106.53-125.00-180.00   52
 67  ω     84.00 111.00   0.50    1.04    --  106.53-125.00-180.00   54
 68  ω     80.00 105.00   0.50    1.04    --  106.53 -95.00-150.00   50
 69  ω     34.00  61.00   0.50    1.04    --  106.53 -95.00-150.00   54
 70  ω    -27.00  29.00   0.50    0.26    --   47.66 -17.00 -73.00  112
 71  ω     38.00  64.00   0.50    1.04    --  106.53 -61.00 -30.00   52
 72  ω     34.00  66.00   0.50    1.04    --  106.53 -77.00 120.00   64
 73  ω     68.00  94.00   0.50    1.04    --  106.53 -77.00 120.00   52
 74  ω    111.00 136.00   0.50    1.04    --  106.53  17.00  95.00   50
 75  ω    150.00 176.00   0.50    1.04    --  106.53 125.00 -90.00   52
 76  ω     80.00 106.00   0.50    1.04    --  106.53 125.00 -90.00   52
 77  ω     35.00 118.00   0.50    0.26    --   47.66  17.00  95.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0701350000
_diffrn_orient_matrix_UB_12      0.0452855000
_diffrn_orient_matrix_UB_13      -0.0573660000
_diffrn_orient_matrix_UB_21      0.0736755000
_diffrn_orient_matrix_UB_22      -0.0719575000
_diffrn_orient_matrix_UB_23      0.0025020000
_diffrn_orient_matrix_UB_31      -0.0899324000
_diffrn_orient_matrix_UB_32      -0.0603278000
_diffrn_orient_matrix_UB_33      -0.0530595000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10923
_reflns_number_total             11720
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.295
_refine_diff_density_min         -4.810
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         11720
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1576P)²+38.7992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O10-C50
 1.26 with sigma of 0.02
 C50-N1
 1.33 with sigma of 0.02
 N1-C51
 1.48 with sigma of 0.02
 N1-C53
 1.48 with sigma of 0.02
 C51-C52
 1.5 with sigma of 0.02
 C53-C54
 1.5 with sigma of 0.02
 C52-N1
 2.5 with sigma of 0.02
 N1-C54
 2.5 with sigma of 0.02
 C24-O5
 1.37 with sigma of 0.02
 C25-O5
 1.44 with sigma of 0.02
 C25-C26
 1.5 with sigma of 0.02
 C26-C27
 1.5 with sigma of 0.02
 C27-C28
 1.5 with sigma of 0.02
 C24-C25
 2.4 with sigma of 0.02
 O5-C26
 2.4 with sigma of 0.02
 C25-C27
 2.5 with sigma of 0.02
 C26-C28
 2.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(O5) = Uanis(C24) =
Uanis(C23) = Uanis(C22)
Uanis(O7) = Uanis(C40) = Uanis(O6) = Uanis(C39)
Uanis(O4) = Uanis(C14) = Uanis(O3) = Uanis(C13)
Uanis(C52) = Uanis(C51) = Uanis(N1) = Uanis(C53) = Uanis(C54) = Uanis(C50) =
Uanis(O10)
3. Others
 Fixed Sof: O7(0.8) C26(0.7) H26A(0.7) H26B(0.7) C54(0.6) H54C(0.6) H54A(0.6)
 H54B(0.6) C52(0.25) H52A(0.25) H52B(0.25) H52C(0.25)
4.a Ternary CH refined with riding coordinates:
 C21(H21), C29(H29)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C51(H51A,H51B), C53(H53B,H53A), C26(H26A,H26B), C27(H27A,H27B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C3(H3), C17(H17), C35(H35), C4(H4), C32(H32), C7(H7), C49(H49),
 C6(H6), C11(H11), C44(H44), C42(H42), C48(H48), C45(H45), C37(H37), C12(H12),
 C16(H16), C15(H15), C38(H38), C41(H41), C50(H50)
4.d Idealised Me refined as rotating group:
 C54(H54C,H54A,H54B), C52(H52A,H52B,H52C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.05062(4) 0.88660(3) 0.97916(2) 0.02017(18) Uani 1 1 d . . . . .
O5 O 0.2545(6) 0.4635(5) 0.4882(3) 0.0468(9) Uani 1 1 d D . . . .
O8 O 0.8388(5) 0.9842(4) 0.0691(3) 0.0284(12) Uani 1 1 d . . . . .
O2 O 0.7935(5) 1.0545(4) 0.9324(3) 0.0290(12) Uani 1 1 d . . . . .
O9 O 0.9285(5) 0.8708(4) 0.0704(3) 0.0308(13) Uani 1 1 d . . . . .
O1 O 0.9114(5) 0.9604(4) 0.9349(3) 0.0258(12) Uani 1 1 d . . . . .
O10 O 0.8893(7) 0.7608(5) 0.9461(4) 0.0528(11) Uani 1 1 d D . . . .
O6 O 0.0930(8) 0.7605(6) 0.0388(4) 0.0561(13) Uani 1 1 d . . . . .
O4 O 0.0629(7) 0.8489(6) 0.8562(4) 0.0563(12) Uani 1 1 d . . . . .
C24 C 0.3761(8) 0.4812(8) 0.4933(5) 0.0468(9) Uani 1 1 d D . . . .
C20 C 0.6341(7) 0.7836(5) 0.6050(4) 0.0236(16) Uani 1 1 d . . . . .
H20 H 0.717815 0.798283 0.608818 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4424(9) 0.5683(8) 0.4896(5) 0.0468(9) Uani 1 1 d . . . . .
O3 O 0.2141(7) 0.8411(6) 0.9293(4) 0.0563(12) Uani 1 1 d . . . . .
C19 C 0.5706(7) 0.7339(5) 0.5481(4) 0.0230(16) Uani 1 1 d . . . . .
C8 C 0.5713(8) 0.8118(5) 0.6571(4) 0.0250(16) Uani 1 1 d . . . . .
C18 C 0.4485(7) 0.7155(5) 0.5402(4) 0.0223(16) Uani 1 1 d . . . . .
C22 C 0.5658(9) 0.5875(8) 0.4966(5) 0.0468(9) Uani 1 1 d . . . . .
C3 C 0.7911(7) 0.8669(5) 0.8126(4) 0.0262(16) Uani 1 1 d . . . . .
H3 H 0.851810 0.842960 0.834242 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3868(8) 0.7444(5) 0.5903(4) 0.0267(17) Uani 1 1 d . . . . .
H17 H 0.303243 0.732948 0.584300 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6229(7) 0.6874(5) 0.4922(4) 0.0222(15) Uani 1 1 d . . . . .
H21 H 0.710951 0.700769 0.497763 0.027 Uiso 1 1 calc R U . . .
C35 C 0.3924(7) 0.7066(5) 0.3554(4) 0.0249(16) Uani 1 1 d . . . . .
H35 H 0.308672 0.693084 0.350305 0.030 Uiso 1 1 calc R U . . .
C47 C 0.8578(7) 0.9124(5) 0.0913(4) 0.0231(16) Uani 1 1 d . . . . .
C43 C 0.6510(7) 0.7996(5) 0.2527(4) 0.0246(16) Uani 1 1 d . . . . .
C5 C 0.6402(8) 0.8603(5) 0.7194(4) 0.0272(17) Uani 1 1 d . . . . .
C9 C 0.4473(8) 0.7904(5) 0.6496(4) 0.0258(17) Uani 1 1 d . . . . .
C30 C 0.4508(7) 0.6935(5) 0.4169(4) 0.0234(16) Uani 1 1 d . . . . .
C4 C 0.7306(8) 0.8259(5) 0.7521(4) 0.0279(17) Uani 1 1 d . . . . .
H4 H 0.750652 0.774117 0.732645 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7846(7) 0.8725(6) 0.1473(4) 0.0265(17) Uani 1 1 d . . . . .
C29 C 0.3942(7) 0.6526(5) 0.4786(4) 0.0240(16) Uani 1 1 d . . . . .
H29 H 0.306125 0.639354 0.473307 0.029 Uiso 1 1 calc R U . . .
C33 C 0.5805(8) 0.7618(5) 0.3086(4) 0.0251(16) Uani 1 1 d . . . . .
C2 C 0.7622(7) 0.9433(6) 0.8413(4) 0.0291(18) Uani 1 1 d . . . . .
C34 C 0.4560(8) 0.7394(5) 0.3013(4) 0.0258(17) Uani 1 1 d . . . . .
C32 C 0.6370(7) 0.7474(5) 0.3706(4) 0.0234(16) Uani 1 1 d . . . . .
H32 H 0.720639 0.761252 0.376093 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6755(8) 0.9788(6) 0.8088(4) 0.0299(18) Uani 1 1 d . . . . .
H7 H 0.657183 1.031670 0.827609 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3750(8) 0.8059(6) 0.7060(4) 0.0293(18) Uani 1 1 d . . . . .
C49 C 0.7338(8) 0.7575(6) 0.2275(4) 0.0322(19) Uani 1 1 d . . . . .
H49 H 0.746074 0.703627 0.246755 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6143(8) 0.9369(6) 0.7480(4) 0.0280(17) Uani 1 1 d . . . . .
H6 H 0.554314 0.961485 0.726238 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3969(9) 0.7742(6) 0.7698(4) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.458840 0.743759 0.776989 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6377(8) 0.8804(6) 0.2249(4) 0.0289(18) Uani 1 1 d . . . . .
H44 H 0.582636 0.910930 0.241720 0.035 Uiso 1 1 calc R U . . .
C42 C 0.4139(9) 0.6931(6) 0.1768(4) 0.037(2) Uani 1 1 d . . . . .
H42 H 0.478981 0.665436 0.180239 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5749(7) 0.7138(5) 0.4239(4) 0.0229(16) Uani 1 1 d . . . . .
C36 C 0.3871(8) 0.7389(5) 0.2336(4) 0.0284(18) Uani 1 1 d . . . . .
C39 C 0.2509(12) 0.7276(9) 0.1101(5) 0.0561(13) Uani 1 1 d . . . . .
C48 C 0.7986(8) 0.7926(6) 0.1750(4) 0.0337(19) Uani 1 1 d . . . . .
H48 H 0.853098 0.761758 0.157818 0.040 Uiso 1 1 calc R U . . .
C45 C 0.7044(8) 0.9167(5) 0.1728(4) 0.0277(17) Uani 1 1 d . . . . .
H45 H 0.695042 0.971964 0.154594 0.033 Uiso 1 1 calc R U . . .
C37 C 0.2911(8) 0.7798(6) 0.2264(4) 0.0330(19) Uani 1 1 d . . . . .
H37 H 0.271938 0.811811 0.264339 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3308(10) 0.7858(7) 0.8231(5) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.350509 0.768063 0.867235 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2789(8) 0.8446(6) 0.6935(4) 0.0332(19) Uani 1 1 d . . . . .
H16 H 0.261355 0.864749 0.649831 0.040 Uiso 1 1 calc R U . . .
C1 C 0.8255(7) 0.9879(6) 0.9071(4) 0.0262(17) Uani 1 1 d . . . . .
C13 C 0.2354(11) 0.8239(9) 0.8100(6) 0.0563(12) Uani 1 1 d . . . . .
C15 C 0.2095(9) 0.8534(7) 0.7457(5) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.143772 0.879657 0.737719 0.050 Uiso 1 1 calc R U . . .
N1 N 0.7363(7) 0.6528(6) 0.9752(4) 0.0528(11) Uani 1 1 d D . . . .
C38 C 0.2246(9) 0.7742(6) 0.1658(5) 0.036(2) Uani 1 1 d . . . . .
H38 H 0.160086 0.802413 0.161904 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1635(11) 0.8366(9) 0.8681(6) 0.0563(12) Uani 1 1 d . . . . .
C41 C 0.3470(11) 0.6879(8) 0.1160(5) 0.048(3) Uani 1 1 d . . . . .
H41 H 0.366447 0.656999 0.077580 0.057 Uiso 1 1 calc R U . . .
C50 C 0.8438(9) 0.7025(7) 0.9852(5) 0.0528(11) Uani 1 1 d D . . . .
H50 H 0.890391 0.693727 1.024745 0.063 Uiso 1 1 calc R U . . .
C40 C 0.1787(12) 0.7220(9) 0.0440(5) 0.0561(13) Uani 1 1 d . . . . .
C25 C 0.2007(8) 0.4438(8) 0.4200(4) 0.0468(9) Uani 1 1 d D . . . .
H25A H 0.222113 0.390019 0.399835 0.056 Uiso 1 1 calc R U . . .
H25B H 0.228081 0.495736 0.391675 0.056 Uiso 1 1 calc R U . . .
C51 C 0.6585(10) 0.6667(8) 0.9153(5) 0.0528(11) Uani 1 1 d D . . . .
H51A H 0.596367 0.610952 0.903394 0.063 Uiso 1 1 calc R U . . .
H51B H 0.705016 0.681304 0.875795 0.063 Uiso 1 1 calc R U . . .
O7 O 0.1998(10) 0.6657(7) -0.0030(4) 0.0561(13) Uani 0.8 1 d . . P . .
C53 C 0.6875(10) 0.5880(7) 1.0251(5) 0.0528(11) Uani 1 1 d D . . . .
H53B H 0.745499 0.596191 1.065297 0.063 Uiso 1 1 calc R U . . .
H53A H 0.615755 0.604133 1.039953 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0697(9) 0.4263(10) 0.4230(7) 0.0468(9) Uani 0.7 1 d D . P . .
H26A H 0.051083 0.478339 0.447432 0.056 Uiso 0.7 1 calc R U P . .
H26B H 0.031671 0.422090 0.376159 0.056 Uiso 0.7 1 calc R U P . .
C54 C 0.6570(17) 0.4929(9) 1.0035(9) 0.0528(11) Uani 0.6 1 d D . P . .
H54C H 0.600889 0.483316 0.963011 0.079 Uiso 0.6 1 calc R U P . .
H54A H 0.621279 0.457199 1.039976 0.079 Uiso 0.6 1 calc R U P . .
H54B H 0.728390 0.473861 0.992762 0.079 Uiso 0.6 1 calc R U P . .
C52 C 0.602(3) 0.746(2) 0.9343(18) 0.0528(11) Uani 0.25 1 d D . P . .
H52A H 0.579785 0.774023 0.892839 0.079 Uiso 0.25 1 calc R U P . .
H52B H 0.659051 0.791322 0.963766 0.079 Uiso 0.25 1 calc R U P . .
H52C H 0.531840 0.723137 0.958116 0.079 Uiso 0.25 1 calc R U P . .
C27 C 0.0210(8) 0.3458(7) 0.4556(5) 0.0468(9) Uani 1 1 d D . . . .
H27A H 0.073922 0.347613 0.497393 0.056 Uiso 1 1 calc R U . . .
H27B H 0.033930 0.295996 0.425875 0.056 Uiso 1 1 calc R U . . .
C28 C -0.0958(8) 0.3139(8) 0.4761(5) 0.0468(9) Uani 1 1 d D . . . .
H28A H -0.135288 0.258502 0.449117 0.070 Uiso 1 1 calc R U . . .
H28B H -0.140632 0.360306 0.468824 0.070 Uiso 1 1 calc R U . . .
H28C H -0.091057 0.300948 0.524273 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.9775(9) 2_777 ?
Tb1 O8 2.365(5) 2_776 ?
Tb1 O2 2.418(6) 2_777 ?
Tb1 O9 2.374(5) 1_556 ?
Tb1 O1 2.766(5) 2_777 ?
Tb1 O1 2.316(6) . ?
Tb1 O10 2.391(7) . ?
Tb1 O6 2.410(7) 1_656 ?
Tb1 O4 2.505(7) 1_655 ?
Tb1 O3 2.444(7) 1_655 ?
Tb1 C1 2.957(8) 2_777 ?
Tb1 C14 2.821(10) 1_655 ?
O5 C24 1.381(10) . ?
O5 C25 1.435(10) . ?
O8 C47 1.249(10) . ?
O2 C1 1.258(10) . ?
O9 C47 1.238(10) . ?
O1 C1 1.269(10) . ?
O10 C50 1.248(11) . ?
O6 C40 1.272(14) . ?
O4 C14 1.240(15) . ?
C24 C23 1.380(16) . ?
C24 C22 1.383(16) 2_666 ?
C20 H20 0.9500 . ?
C20 C19 1.395(11) . ?
C20 C8 1.422(11) . ?
C23 C22 1.401(15) . ?
C23 C29 1.530(14) . ?
O3 C14 1.298(15) . ?
C19 C18 1.387(12) . ?
C19 C21 1.534(10) . ?
C8 C5 1.492(11) . ?
C8 C9 1.407(12) . ?
C18 C17 1.388(11) . ?
C18 C29 1.526(10) . ?
C22 C21 1.521(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(11) . ?
C3 C2 1.398(12) . ?
C17 H17 0.9500 . ?
C17 C9 1.399(11) . ?
C21 H21 1.0000 . ?
C21 C31 1.524(10) . ?
C35 H35 0.9500 . ?
C35 C30 1.392(11) . ?
C35 C34 1.391(11) . ?
C47 C46 1.511(11) . ?
C43 C33 1.484(11) . ?
C43 C49 1.392(12) . ?
C43 C44 1.398(11) . ?
C5 C4 1.407(12) . ?
C5 C6 1.384(12) . ?
C9 C10 1.497(11) . ?
C30 C29 1.518(10) . ?
C30 C31 1.408(12) . ?
C4 H4 0.9500 . ?
C46 C48 1.387(12) . ?
C46 C45 1.389(12) . ?
C29 H29 1.0000 . ?
C33 C34 1.413(12) . ?
C33 C32 1.395(11) . ?
C2 C7 1.381(12) . ?
C2 C1 1.507(11) . ?
C34 C36 1.509(11) . ?
C32 H32 0.9500 . ?
C32 C31 1.373(11) . ?
C7 H7 0.9500 . ?
C7 C6 1.404(11) . ?
C10 C11 1.393(13) . ?
C10 C16 1.393(13) . ?
C49 H49 0.9500 . ?
C49 C48 1.383(12) . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.385(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(11) . ?
C42 H42 0.9500 . ?
C42 C36 1.397(12) . ?
C42 C41 1.374(13) . ?
C36 C37 1.404(13) . ?
C39 C38 1.383(15) . ?
C39 C41 1.392(15) . ?
C39 C40 1.490(15) . ?
C48 H48 0.9500 . ?
C45 H45 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.367(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(16) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(13) . ?
C13 C15 1.398(16) . ?
C13 C14 1.509(14) . ?
C15 H15 0.9500 . ?
N1 C50 1.307(11) . ?
N1 C51 1.487(11) . ?
N1 C53 1.472(11) . ?
C38 H38 0.9500 . ?
C41 H41 0.9500 . ?
C50 H50 0.9500 . ?
C40 O7 1.320(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.500(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.553(18) . ?
C53 H53B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 C54 1.449(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.423(13) . ?
C54 H54C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.436(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
O8 Tb1 Tb1 65.89(14) 2_776 2_777 ?
O8 Tb1 O2 77.5(2) 2_776 2_777 ?
O8 Tb1 O9 131.8(2) 2_776 1_556 ?
O8 Tb1 O1 67.99(18) 2_776 2_777 ?
O8 Tb1 O10 138.7(2) 2_776 . ?
O8 Tb1 O6 136.3(3) 2_776 1_656 ?
O8 Tb1 O4 71.5(2) 2_776 1_655 ?
O8 Tb1 O3 73.0(3) 2_776 1_655 ?
O8 Tb1 C1 73.0(2) 2_776 2_777 ?
O8 Tb1 C14 69.1(3) 2_776 1_655 ?
O2 Tb1 Tb1 84.06(13) 2_777 2_777 ?
O2 Tb1 O1 49.73(18) 2_777 2_777 ?
O2 Tb1 O4 129.8(2) 2_777 1_655 ?
O2 Tb1 O3 80.4(2) 2_777 1_655 ?
O2 Tb1 C1 24.5(2) 2_777 2_777 ?
O2 Tb1 C14 105.6(3) 2_777 1_655 ?
O9 Tb1 Tb1 68.33(15) 1_556 2_777 ?
O9 Tb1 O2 83.7(2) 1_556 2_777 ?
O9 Tb1 O1 66.01(18) 1_556 2_777 ?
O9 Tb1 O10 74.2(2) 1_556 . ?
O9 Tb1 O6 75.2(2) 1_556 1_656 ?
O9 Tb1 O4 145.8(2) 1_556 1_655 ?
O9 Tb1 O3 146.2(3) 1_556 1_655 ?
O9 Tb1 C1 71.8(2) 1_556 2_777 ?
O9 Tb1 C14 159.1(3) 1_556 1_655 ?
O1 Tb1 Tb1 42.74(14) . 2_777 ?
O1 Tb1 Tb1 34.62(12) 2_777 2_777 ?
O1 Tb1 O8 75.3(2) . 2_776 ?
O1 Tb1 O2 126.46(19) . 2_777 ?
O1 Tb1 O9 81.5(2) . 1_556 ?
O1 Tb1 O1 77.4(2) . 2_777 ?
O1 Tb1 O10 79.2(2) . . ?
O1 Tb1 O6 148.4(3) . 1_656 ?
O1 Tb1 O4 82.3(2) . 1_655 ?
O1 Tb1 O3 131.6(2) . 1_655 ?
O1 Tb1 C1 102.6(2) . 2_777 ?
O1 Tb1 C1 25.3(2) 2_777 2_777 ?
O1 Tb1 C14 106.3(3) . 1_655 ?
O1 Tb1 C14 134.2(3) 2_777 1_655 ?
O10 Tb1 Tb1 113.1(2) . 2_777 ?
O10 Tb1 O2 143.3(2) . 2_777 ?
O10 Tb1 O1 136.1(2) . 2_777 ?
O10 Tb1 O6 74.1(3) . 1_656 ?
O10 Tb1 O4 73.3(3) . 1_655 ?
O10 Tb1 O3 102.1(3) . 1_655 ?
O10 Tb1 C1 145.2(2) . 2_777 ?
O10 Tb1 C14 88.0(3) . 1_655 ?
O6 Tb1 Tb1 138.17(18) 1_656 2_777 ?
O6 Tb1 O2 72.1(2) 1_656 2_777 ?
O6 Tb1 O1 111.0(2) 1_656 2_777 ?
O6 Tb1 O4 105.6(3) 1_656 1_655 ?
O6 Tb1 O3 71.6(3) 1_656 1_655 ?
O6 Tb1 C1 90.1(2) 1_656 2_777 ?
O6 Tb1 C14 89.6(3) 1_656 1_655 ?
O4 Tb1 Tb1 116.0(2) 1_655 2_777 ?
O4 Tb1 O1 138.0(2) 1_655 2_777 ?
O4 Tb1 C1 141.4(2) 1_655 2_777 ?
O4 Tb1 C14 26.1(3) 1_655 1_655 ?
O3 Tb1 Tb1 138.3(2) 1_655 2_777 ?
O3 Tb1 O1 121.1(2) 1_655 2_777 ?
O3 Tb1 O4 53.4(3) 1_655 1_655 ?
O3 Tb1 C1 101.9(3) 1_655 2_777 ?
O3 Tb1 C14 27.4(3) 1_655 1_655 ?
C1 Tb1 Tb1 59.90(17) 2_777 2_777 ?
C14 Tb1 Tb1 130.4(3) 1_655 2_777 ?
C14 Tb1 C1 123.4(3) 1_655 2_777 ?
C24 O5 C25 114.1(7) . . ?
C47 O8 Tb1 136.4(5) . 2_776 ?
C1 O2 Tb1 102.5(5) . 2_777 ?
C47 O9 Tb1 134.7(5) . 1_554 ?
Tb1 O1 Tb1 102.64(19) . 2_777 ?
C1 O1 Tb1 170.6(5) . . ?
C1 O1 Tb1 85.8(5) . 2_777 ?
C50 O10 Tb1 124.5(7) . . ?
C40 O6 Tb1 135.5(8) . 1_454 ?
C14 O4 Tb1 91.4(7) . 1_455 ?
C23 C24 O5 120.6(10) . . ?
C23 C24 C22 118.5(9) . 2_666 ?
C22 C24 O5 120.9(10) 2_666 . ?
C19 C20 H20 120.6 . . ?
C19 C20 C8 118.9(8) . . ?
C8 C20 H20 120.6 . . ?
C24 C23 C22 121.2(11) . . ?
C24 C23 C29 126.0(9) . . ?
C22 C23 C29 112.8(10) . . ?
C14 O3 Tb1 92.7(6) . 1_455 ?
C20 C19 C21 125.6(7) . . ?
C18 C19 C20 121.3(7) . . ?
C18 C19 C21 112.9(7) . . ?
C20 C8 C5 118.3(7) . . ?
C9 C8 C20 119.4(7) . . ?
C9 C8 C5 122.3(7) . . ?
C19 C18 C17 120.0(7) . . ?
C19 C18 C29 113.7(7) . . ?
C17 C18 C29 125.7(7) . . ?
C24 C22 C23 120.3(10) 2_666 . ?
C24 C22 C21 126.3(9) 2_666 . ?
C23 C22 C21 113.4(10) . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.8(8) . . ?
C2 C3 H3 120.1 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C9 120.2(8) . . ?
C9 C17 H17 119.9 . . ?
C19 C21 H21 113.0 . . ?
C22 C21 C19 103.8(6) . . ?
C22 C21 H21 113.0 . . ?
C22 C21 C31 105.5(7) . . ?
C31 C21 C19 108.0(6) . . ?
C31 C21 H21 113.0 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C30 120.3(8) . . ?
O8 C47 C46 116.2(7) . . ?
O9 C47 O8 125.9(7) . . ?
O9 C47 C46 117.9(7) . . ?
C49 C43 C33 121.5(7) . . ?
C49 C43 C44 118.0(7) . . ?
C44 C43 C33 120.5(7) . . ?
C4 C5 C8 119.9(7) . . ?
C6 C5 C8 121.6(7) . . ?
C6 C5 C4 118.5(7) . . ?
C8 C9 C10 122.5(7) . . ?
C17 C9 C8 120.1(7) . . ?
C17 C9 C10 117.1(8) . . ?
C35 C30 C29 126.4(7) . . ?
C35 C30 C31 119.4(7) . . ?
C31 C30 C29 114.0(7) . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C48 C46 C47 120.6(7) . . ?
C48 C46 C45 119.2(7) . . ?
C45 C46 C47 120.2(7) . . ?
C23 C29 H29 113.3 . . ?
C18 C29 C23 103.9(7) . . ?
C18 C29 H29 113.3 . . ?
C30 C29 C23 104.6(7) . . ?
C30 C29 C18 107.6(6) . . ?
C30 C29 H29 113.3 . . ?
C34 C33 C43 121.9(7) . . ?
C32 C33 C43 120.0(7) . . ?
C32 C33 C34 118.1(7) . . ?
C3 C2 C1 120.7(8) . . ?
C7 C2 C3 119.9(8) . . ?
C7 C2 C1 119.5(8) . . ?
C35 C34 C33 120.5(7) . . ?
C35 C34 C36 117.1(8) . . ?
C33 C34 C36 122.0(7) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.8(8) . . ?
C31 C32 H32 119.1 . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.1(8) . . ?
C6 C7 H7 120.0 . . ?
C11 C10 C9 119.9(8) . . ?
C11 C10 C16 119.5(8) . . ?
C16 C10 C9 120.4(8) . . ?
C43 C49 H49 119.3 . . ?
C48 C49 C43 121.3(8) . . ?
C48 C49 H49 119.3 . . ?
C5 C6 C7 120.9(8) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(9) . . ?
C12 C11 H11 119.1 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(8) . . ?
C45 C44 H44 119.6 . . ?
C36 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C36 120.5(8) . . ?
C30 C31 C21 112.0(6) . . ?
C32 C31 C21 128.0(7) . . ?
C32 C31 C30 119.8(7) . . ?
C42 C36 C34 120.3(8) . . ?
C42 C36 C37 118.2(8) . . ?
C37 C36 C34 121.4(7) . . ?
C38 C39 C41 119.5(10) . . ?
C38 C39 C40 120.2(10) . . ?
C41 C39 C40 120.3(10) . . ?
C46 C48 H48 119.8 . . ?
C49 C48 C46 120.4(8) . . ?
C49 C48 H48 119.8 . . ?
C46 C45 C44 120.3(8) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(8) . . ?
C38 C37 H37 119.5 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118.0(9) . . ?
C13 C12 H12 121.0 . . ?
C10 C16 H16 120.4 . . ?
C15 C16 C10 119.1(9) . . ?
C15 C16 H16 120.4 . . ?
O2 C1 Tb1 53.0(4) . 2_777 ?
O2 C1 O1 121.3(7) . . ?
O2 C1 C2 118.4(7) . . ?
O1 C1 Tb1 68.9(4) . 2_777 ?
O1 C1 C2 120.2(7) . . ?
C2 C1 Tb1 167.1(6) . 2_777 ?
C12 C13 C15 120.9(9) . . ?
C12 C13 C14 118.0(11) . . ?
C15 C13 C14 121.0(11) . . ?
C16 C15 C13 120.5(10) . . ?
C16 C15 H15 119.8 . . ?
C13 C15 H15 119.8 . . ?
C50 N1 C51 119.8(8) . . ?
C50 N1 C53 121.0(9) . . ?
C53 N1 C51 119.1(8) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.3(9) . . ?
C37 C38 H38 119.9 . . ?
O4 C14 Tb1 62.6(5) . 1_455 ?
O4 C14 O3 122.4(9) . . ?
O4 C14 C13 119.8(11) . . ?
O3 C14 Tb1 59.9(5) . 1_455 ?
O3 C14 C13 117.6(11) . . ?
C13 C14 Tb1 171.5(9) . 1_455 ?
C42 C41 C39 120.5(9) . . ?
C42 C41 H41 119.8 . . ?
C39 C41 H41 119.8 . . ?
O10 C50 N1 124.3(10) . . ?
O10 C50 H50 117.9 . . ?
N1 C50 H50 117.9 . . ?
O6 C40 C39 119.8(10) . . ?
O6 C40 O7 124.0(10) . . ?
O7 C40 C39 115.5(10) . . ?
O5 C25 H25A 110.2 . . ?
O5 C25 H25B 110.2 . . ?
O5 C25 C26 107.6(8) . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
N1 C51 H51A 110.1 . . ?
N1 C51 H51B 110.1 . . ?
N1 C51 C52 107.8(13) . . ?
H51A C51 H51B 108.5 . . ?
C52 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
N1 C53 H53B 108.0 . . ?
N1 C53 H53A 108.0 . . ?
H53B C53 H53A 107.2 . . ?
C54 C53 N1 117.2(11) . . ?
C54 C53 H53B 108.0 . . ?
C54 C53 H53A 108.0 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.8(10) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C53 C54 H54C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54C C54 H54A 109.5 . . ?
H54C C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C26 C27 H27A 104.9 . . ?
C26 C27 H27B 104.9 . . ?
C26 C27 C28 129.5(10) . . ?
H27A C27 H27B 105.8 . . ?
C28 C27 H27A 104.9 . . ?
C28 C27 H27B 104.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O8 C47 O9 -31.7(13) 2_776 . . . ?
Tb1 O8 C47 C46 150.1(6) 2_776 . . . ?
Tb1 O2 C1 O1 9.1(8) 2_777 . . . ?
Tb1 O2 C1 C2 -168.7(6) 2_777 . . . ?
Tb1 O9 C47 O8 -6.0(13) 1_554 . . . ?
Tb1 O9 C47 C46 172.2(5) 1_554 . . . ?
Tb1 O1 C1 O2 -7.8(7) 2_777 . . . ?
Tb1 O1 C1 C2 169.9(7) 2_777 . . . ?
Tb1 O10 C50 N1 156.5(10) . . . . ?
Tb1 O6 C40 C39 112.6(12) 1_454 . . . ?
Tb1 O6 C40 O7 -77.2(18) 1_454 . . . ?
Tb1 O4 C14 O3 3.9(13) 1_455 . . . ?
Tb1 O4 C14 C13 -170.7(11) 1_455 . . . ?
Tb1 O3 C14 O4 -4.0(13) 1_455 . . . ?
Tb1 O3 C14 C13 170.7(10) 1_455 . . . ?
O5 C24 C23 C22 178.2(9) . . . . ?
O5 C24 C23 C29 -1.2(15) . . . . ?
O5 C25 C26 C27 -67.3(13) . . . . ?
O8 C47 C46 C48 179.6(8) . . . . ?
O8 C47 C46 C45 -2.0(11) . . . . ?
O9 C47 C46 C48 1.2(12) . . . . ?
O9 C47 C46 C45 179.6(8) . . . . ?
C24 O5 C25 C26 180.0(10) . . . . ?
C24 C23 C22 C24 0.7(17) . . . 2_666 ?
C24 C23 C22 C21 -179.0(9) . . . . ?
C24 C23 C29 C18 122.5(10) . . . . ?
C24 C23 C29 C30 -124.8(10) . . . . ?
C24 C22 C21 C19 -123.1(10) 2_666 . . . ?
C24 C22 C21 C31 123.5(10) 2_666 . . . ?
C20 C19 C18 C17 -1.9(11) . . . . ?
C20 C19 C18 C29 -174.2(7) . . . . ?
C20 C19 C21 C22 117.3(8) . . . . ?
C20 C19 C21 C31 -131.0(8) . . . . ?
C20 C8 C5 C4 -47.2(11) . . . . ?
C20 C8 C5 C6 135.5(8) . . . . ?
C20 C8 C9 C17 -2.0(11) . . . . ?
C20 C8 C9 C10 171.1(7) . . . . ?
C23 C22 C21 C19 56.7(10) . . . . ?
C23 C22 C21 C31 -56.8(10) . . . . ?
C19 C20 C8 C5 176.6(7) . . . . ?
C19 C20 C8 C9 -1.2(11) . . . . ?
C19 C18 C17 C9 -1.4(11) . . . . ?
C19 C18 C29 C23 56.3(8) . . . . ?
C19 C18 C29 C30 -54.3(8) . . . . ?
C19 C21 C31 C30 -55.1(8) . . . . ?
C19 C21 C31 C32 129.5(8) . . . . ?
C8 C20 C19 C18 3.1(11) . . . . ?
C8 C20 C19 C21 -171.2(7) . . . . ?
C8 C5 C4 C3 -176.0(8) . . . . ?
C8 C5 C6 C7 176.3(8) . . . . ?
C8 C9 C10 C11 -50.3(12) . . . . ?
C8 C9 C10 C16 135.4(9) . . . . ?
C18 C19 C21 C22 -57.5(8) . . . . ?
C18 C19 C21 C31 54.2(8) . . . . ?
C18 C17 C9 C8 3.3(12) . . . . ?
C18 C17 C9 C10 -170.1(7) . . . . ?
C22 C24 C23 C22 -0.7(16) 2_666 . . . ?
C22 C24 C23 C29 179.9(9) 2_666 . . . ?
C22 C23 C29 C18 -56.9(10) . . . . ?
C22 C23 C29 C30 55.8(10) . . . . ?
C22 C21 C31 C30 55.5(8) . . . . ?
C22 C21 C31 C32 -119.9(9) . . . . ?
C3 C2 C7 C6 1.7(13) . . . . ?
C3 C2 C1 Tb1 138(2) . . . 2_777 ?
C3 C2 C1 O2 -177.3(7) . . . . ?
C3 C2 C1 O1 4.9(11) . . . . ?
C17 C18 C29 C23 -115.5(8) . . . . ?
C17 C18 C29 C30 133.9(8) . . . . ?
C17 C9 C10 C11 123.0(9) . . . . ?
C17 C9 C10 C16 -51.3(11) . . . . ?
C21 C19 C18 C17 173.2(7) . . . . ?
C21 C19 C18 C29 0.8(9) . . . . ?
C35 C30 C29 C23 118.9(9) . . . . ?
C35 C30 C29 C18 -131.0(8) . . . . ?
C35 C30 C31 C21 -174.9(7) . . . . ?
C35 C30 C31 C32 0.9(11) . . . . ?
C35 C34 C36 C42 -122.9(9) . . . . ?
C35 C34 C36 C37 53.7(11) . . . . ?
C47 C46 C48 C49 178.2(8) . . . . ?
C47 C46 C45 C44 -179.4(8) . . . . ?
C43 C33 C34 C35 -178.1(7) . . . . ?
C43 C33 C34 C36 9.6(11) . . . . ?
C43 C33 C32 C31 179.0(7) . . . . ?
C43 C49 C48 C46 1.7(14) . . . . ?
C43 C44 C45 C46 0.5(13) . . . . ?
C5 C8 C9 C17 -179.7(7) . . . . ?
C5 C8 C9 C10 -6.6(12) . . . . ?
C9 C8 C5 C4 130.5(9) . . . . ?
C9 C8 C5 C6 -46.8(11) . . . . ?
C9 C10 C11 C12 -179.0(9) . . . . ?
C9 C10 C16 C15 176.3(8) . . . . ?
C30 C35 C34 C33 -1.4(11) . . . . ?
C30 C35 C34 C36 171.3(7) . . . . ?
C4 C3 C2 C7 -1.3(12) . . . . ?
C4 C3 C2 C1 179.2(7) . . . . ?
C4 C5 C6 C7 -1.0(12) . . . . ?
C29 C23 C22 C24 -179.8(8) . . . 2_666 ?
C29 C23 C22 C21 0.4(11) . . . . ?
C29 C18 C17 C9 169.9(7) . . . . ?
C29 C30 C31 C21 1.3(9) . . . . ?
C29 C30 C31 C32 177.1(7) . . . . ?
C33 C43 C49 C48 179.4(8) . . . . ?
C33 C43 C44 C45 179.4(8) . . . . ?
C33 C34 C36 C42 49.7(12) . . . . ?
C33 C34 C36 C37 -133.7(8) . . . . ?
C33 C32 C31 C21 174.6(7) . . . . ?
C33 C32 C31 C30 -0.5(11) . . . . ?
C2 C3 C4 C5 -0.2(13) . . . . ?
C2 C7 C6 C5 -0.5(13) . . . . ?
C34 C35 C30 C29 -175.7(7) . . . . ?
C34 C35 C30 C31 0.1(11) . . . . ?
C34 C33 C32 C31 -0.9(11) . . . . ?
C34 C36 C37 C38 -175.9(8) . . . . ?
C32 C33 C34 C35 1.8(11) . . . . ?
C32 C33 C34 C36 -170.5(7) . . . . ?
C7 C2 C1 Tb1 -42(3) . . . 2_777 ?
C7 C2 C1 O2 3.2(11) . . . . ?
C7 C2 C1 O1 -174.6(7) . . . . ?
C10 C11 C12 C13 4.9(16) . . . . ?
C10 C16 C15 C13 0.1(15) . . . . ?
C49 C43 C33 C34 -122.9(9) . . . . ?
C49 C43 C33 C32 57.2(11) . . . . ?
C49 C43 C44 C45 1.0(13) . . . . ?
C6 C5 C4 C3 1.3(13) . . . . ?
C11 C10 C16 C15 2.1(13) . . . . ?
C11 C12 C13 C15 -2.7(17) . . . . ?
C11 C12 C13 C14 -180.0(10) . . . . ?
C44 C43 C33 C34 58.7(11) . . . . ?
C44 C43 C33 C32 -121.2(9) . . . . ?
C44 C43 C49 C48 -2.1(13) . . . . ?
C42 C36 C37 C38 0.7(13) . . . . ?
C31 C30 C29 C23 -57.0(9) . . . . ?
C31 C30 C29 C18 53.0(9) . . . . ?
C36 C42 C41 C39 -0.5(18) . . . . ?
C36 C37 C38 C39 0.2(15) . . . . ?
C48 C46 C45 C44 -1.0(13) . . . . ?
C45 C46 C48 C49 -0.2(13) . . . . ?
C12 C13 C15 C16 0.3(17) . . . . ?
C12 C13 C14 O4 -162.1(12) . . . . ?
C12 C13 C14 O3 23.1(18) . . . . ?
C16 C10 C11 C12 -4.7(14) . . . . ?
C1 C2 C7 C6 -178.8(7) . . . . ?
C15 C13 C14 O4 20.6(19) . . . . ?
C15 C13 C14 O3 -154.2(12) . . . . ?
C38 C39 C41 C42 1.4(19) . . . . ?
C38 C39 C40 O6 0(2) . . . . ?
C38 C39 C40 O7 -170.7(12) . . . . ?
C14 C13 C15 C16 177.4(10) . . . . ?
C41 C42 C36 C34 176.1(9) . . . . ?
C41 C42 C36 C37 -0.6(14) . . . . ?
C41 C39 C38 C37 -1.3(18) . . . . ?
C41 C39 C40 O6 -178.1(12) . . . . ?
C41 C39 C40 O7 10.9(19) . . . . ?
C50 N1 C51 C52 -84(2) . . . . ?
C50 N1 C53 C54 -116.0(15) . . . . ?
C40 C39 C38 C37 -179.7(11) . . . . ?
C40 C39 C41 C42 179.8(12) . . . . ?
C25 O5 C24 C23 89.7(12) . . . . ?
C25 O5 C24 C22 -91.4(11) . . . 2_666 ?
C25 C26 C27 C28 170.4(11) . . . . ?
C51 N1 C50 O10 -2(2) . . . . ?
C51 N1 C53 C54 68.9(16) . . . . ?
C53 N1 C50 O10 -177.5(12) . . . . ?
C53 N1 C51 C52 92(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.026 -0.200 0.949 1455.5 242.3 ?
2 0.500 0.000 0.000 127.1 34.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.419
_oxdiff_exptl_absorpt_empirical_full_min 0.245
