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

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

data_LnOF-1
_database_code_depnum_ccdc_archive 'CCDC 2108315'
loop_
_audit_author_name
_audit_author_address
'Qi Gu'
;Fujian Institute of Research on the Structure of Matter (CAS)
China
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            '[Tb(bmb)3]H2O'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H27 N6 O6 Tb, H2 O'
_chemical_formula_sum            'C42 H29 N6 O7 Tb'
_chemical_formula_weight         888.64
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H O N Tb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -4.4782 11.8047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.6637(2)
_cell_length_b                   22.0021(2)
_cell_length_c                   9.57190(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.4590(10)
_cell_angle_gamma                90
_cell_volume                     3708.75(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25670
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.7740
_cell_measurement_theta_min      2.2200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            46785
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.604
_diffrn_reflns_theta_min         2.794
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  22.00   0.50    0.11    --   72.03 -19.00   0.00   50
  2  ω     27.00 106.00   0.50    0.11    --   72.03 -99.00 -30.00  158
  3  ω     33.00 106.00   0.50    0.11    --   72.03-125.00 -30.00  146
  4  ω     36.00  64.00   0.50    0.11    --   72.03 -57.00 120.00   56
  5  ω    -96.00 -33.00   0.50    0.11    --  -75.46 125.00-150.00  126
  6  ω    -59.00 -28.00   0.50    0.11    --  -75.46  57.00-120.00   62
  7  ω    -97.00 -39.00   0.50    0.11    --  -75.46 125.00  90.00  116
  8  ω   -107.00 -21.00   0.50    0.11    --  -75.46 125.00 120.00  172
  9  ω    -89.00  -2.00   0.50    0.11    --  -75.46  77.00  90.00  174
 10  ω    -65.00  -3.00   0.50    0.11    --  -75.46  57.00  90.00  124
 11  ω    -42.00  -5.00   0.50    0.11    --  -75.46  38.00 150.00   74
 12  ω    -13.00  70.00   0.50    0.60    --   -1.72  38.00 120.00  166
 13  ω    -57.00  -5.00   0.50    0.11    --  -75.46  57.00  30.00  104
 14  ω    -31.00  -4.00   0.50    0.11    --  -75.46  38.00   0.00   54
 15  ω    -43.00  -3.00   0.50    0.11    --  -75.46  38.00  30.00   80
 16  ω    -26.00  -1.00   0.50    0.11    --  -75.46  19.00   0.00   50
 17  ω    -26.00  -1.00   0.50    0.11    --  -75.46  19.00 -90.00   50
 18  ω    -42.00  -6.00   0.50    0.11    --  -75.46  38.00-120.00   72
 19  ω    -37.00 -10.00   0.50    0.11    --  -75.46  38.00-150.00   54
 20  ω    -25.00   0.00   0.50    0.11    --  -75.46  19.00-150.00   50
 21  ω   -123.00  -2.00   0.50    0.11    --  -75.46   0.00-180.00  242
 22  ω    -72.00  15.00   0.50    0.60    --   -1.72 -57.00 -30.00  174
 23  ω    -60.00 -34.00   0.50    0.60    --   -1.72 -38.00 150.00   52
 24  ω    -24.00   7.00   0.50    0.60    --   -1.72 -38.00 150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0530073000
_diffrn_orient_matrix_UB_12      0.0388805000
_diffrn_orient_matrix_UB_13      -0.0532331000
_diffrn_orient_matrix_UB_21      -0.0415767000
_diffrn_orient_matrix_UB_22      -0.0467112000
_diffrn_orient_matrix_UB_23      -0.0527252000
_diffrn_orient_matrix_UB_31      -0.0352602000
_diffrn_orient_matrix_UB_32      -0.0033817000
_diffrn_orient_matrix_UB_33      0.1186735000
_diffrn_oxdiff_digest_frames     
;
012b79df8ddd20844afc8fd1478abb370200038de23
;
_diffrn_oxdiff_digest_hkl        
;
011858c4278286b431ea2c905491bf5ef5861c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7264
_reflns_number_total             8420
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.164
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+1.9532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O56(H56a,H56b)
2.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C31(H31), C15(H15), C27(H27), C40(H40), C46(H46), C36(H36),
 C42(H42), C11(H11), C34(H34), C8(H8), C29(H29), C43(H43), C35(H35), C28(H28),
 C13(H13), C49(H49), C44(H44), C7(H7), C2(H2), C12(H12), C6(H6), C5(H5),
 C55(H55), C51(H51), C52(H52), C50(H50)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.54934(2) 0.76164(2) 0.46902(2) 0.02961(5) Uani 1 1 d . . . . .
O22 O 0.46274(12) 0.79139(11) 0.6157(2) 0.0462(5) Uani 1 1 d . . . . .
O20 O 0.44911(12) 0.79044(11) 0.8433(2) 0.0476(5) Uani 1 1 d . . . . .
O19 O 0.66596(13) 0.74018(10) 0.1085(2) 0.0444(5) Uani 1 1 d . . . . .
O17 O 0.63022(12) 0.72404(11) 0.3217(2) 0.0462(5) Uani 1 1 d . . . . .
O25 O 0.50257(15) 0.67160(10) 0.7976(2) 0.0540(6) Uani 1 1 d . . . . .
O23 O 0.53796(13) 0.67051(9) 0.5801(2) 0.0476(5) Uani 1 1 d . . . . .
N32 N 0.40194(15) 0.45630(11) 0.8473(3) 0.0438(6) Uani 1 1 d . . . . .
N39 N 0.40934(15) 0.36938(11) 0.9668(3) 0.0439(6) Uani 1 1 d . . . . .
C38 C 0.36674(17) 0.41069(14) 1.0383(3) 0.0394(6) Uani 1 1 d . . . . .
C21 C 0.42286(16) 0.79482(13) 0.7183(3) 0.0350(6) Uani 1 1 d . . . . .
C26 C 0.46183(17) 0.59052(13) 0.6510(3) 0.0366(6) Uani 1 1 d . . . . .
N1 N 0.86068(16) 0.62681(16) 0.5834(3) 0.0613(8) Uani 1 1 d . . . . .
C33 C 0.36212(18) 0.46558(14) 0.9652(3) 0.0422(7) Uani 1 1 d . . . . .
C10 C 0.74902(16) 0.68560(15) 0.2682(3) 0.0399(7) Uani 1 1 d . . . . .
C37 C 0.33014(18) 0.40346(16) 1.1611(3) 0.0492(8) Uani 1 1 d . . . . .
H37 H 0.332771 0.367113 1.210827 0.059 Uiso 1 1 calc R . . . .
C31 C 0.44728(17) 0.55263(13) 0.7619(3) 0.0397(6) Uani 1 1 d . . . . .
H31 H 0.460726 0.564498 0.853693 0.048 Uiso 1 1 calc R . . . .
C18 C 0.67735(16) 0.71946(14) 0.2302(3) 0.0356(6) Uani 1 1 d . . . . .
C15 C 0.77047(17) 0.67171(16) 0.4076(3) 0.0456(7) Uani 1 1 d . . . . .
H15 H 0.740175 0.683683 0.477891 0.055 Uiso 1 1 calc R . . . .
C27 C 0.43986(18) 0.57281(15) 0.5148(3) 0.0452(7) Uani 1 1 d . . . . .
H27 H 0.449155 0.598156 0.440312 0.054 Uiso 1 1 calc R . . . .
C30 C 0.41275(18) 0.49733(13) 0.7345(3) 0.0410(7) Uani 1 1 d . . . . .
C24 C 0.50391(17) 0.64884(13) 0.6783(3) 0.0396(6) Uani 1 1 d . . . . .
C40 C 0.42784(18) 0.39869(14) 0.8552(3) 0.0444(7) Uani 1 1 d . . . . .
H40 H 0.456223 0.381333 0.787723 0.053 Uiso 1 1 calc R . . . .
C46 C 0.29369(18) 0.81101(15) 0.8003(4) 0.0492(8) Uani 1 1 d . . . . .
H46 H 0.314111 0.807929 0.892560 0.059 Uiso 1 1 calc R . . . .
C41 C 0.34017(17) 0.80673(14) 0.6900(3) 0.0402(6) Uani 1 1 d . . . . .
C45 C 0.2163(2) 0.81995(18) 0.7706(5) 0.0635(10) Uani 1 1 d . . . . .
C36 C 0.2901(2) 0.4522(2) 1.2052(4) 0.0602(9) Uani 1 1 d . . . . .
H36 H 0.264472 0.448489 1.286033 0.072 Uiso 1 1 calc R . . . .
C9 C 0.88747(19) 0.57180(19) 0.6399(4) 0.0578(9) Uani 1 1 d . . . . .
C4 C 0.9005(2) 0.5821(2) 0.7819(4) 0.0637(10) Uani 1 1 d . . . . .
C42 C 0.3088(2) 0.81111(17) 0.5525(4) 0.0551(9) Uani 1 1 d . . . . .
H42 H 0.339796 0.808149 0.478579 0.066 Uiso 1 1 calc R . . . .
C14 C 0.83701(19) 0.64005(19) 0.4409(4) 0.0561(9) Uani 1 1 d . . . . .
N47 N 0.16711(18) 0.82313(18) 0.8813(5) 0.0807(11) Uani 1 1 d . . . . .
N3 N 0.8836(2) 0.6418(2) 0.8138(4) 0.0845(11) Uani 1 1 d . . . . .
C11 C 0.7935(2) 0.6661(2) 0.1636(4) 0.0625(10) Uani 1 1 d . . . . .
H11 H 0.779295 0.674698 0.070131 0.075 Uiso 1 1 calc R . . . .
C34 C 0.3226(2) 0.51521(17) 1.0113(4) 0.0592(9) Uani 1 1 d . . . . .
H34 H 0.320418 0.551875 0.962802 0.071 Uiso 1 1 calc R . . . .
C8 C 0.8985(2) 0.5152(2) 0.5816(5) 0.0749(12) Uani 1 1 d . . . . .
H8 H 0.888955 0.508134 0.486031 0.090 Uiso 1 1 calc R . . . .
C29 C 0.3905(2) 0.47946(15) 0.5989(3) 0.0522(8) Uani 1 1 d . . . . .
H29 H 0.366668 0.442222 0.581775 0.063 Uiso 1 1 calc R . . . .
C43 C 0.2322(2) 0.8198(2) 0.5260(5) 0.0764(12) Uani 1 1 d . . . . .
H43 H 0.211420 0.822485 0.433871 0.092 Uiso 1 1 calc R . . . .
C35 C 0.2867(2) 0.5074(2) 1.1325(4) 0.0673(11) Uani 1 1 d . . . . .
H35 H 0.259578 0.539531 1.167002 0.081 Uiso 1 1 calc R . . . .
C28 C 0.4042(2) 0.51764(16) 0.4897(3) 0.0557(9) Uani 1 1 d . . . . .
H28 H 0.389331 0.506133 0.398186 0.067 Uiso 1 1 calc R . . . .
N54 N 0.0623(2) 0.8051(3) 0.9908(6) 0.1169(19) Uani 1 1 d . . . . .
C48 C 0.1757(2) 0.8554(2) 1.0021(6) 0.0784(13) Uani 1 1 d . . . . .
C13 C 0.8815(2) 0.6213(3) 0.3376(5) 0.0844(16) Uani 1 1 d . . . . .
H13 H 0.926422 0.600385 0.360679 0.101 Uiso 1 1 calc R . . . .
C49 C 0.2290(3) 0.8947(3) 1.0532(5) 0.0898(16) Uani 1 1 d . . . . .
H49 H 0.272735 0.901370 1.007222 0.108 Uiso 1 1 calc R . . . .
C44 C 0.1862(2) 0.8245(2) 0.6329(6) 0.0819(14) Uani 1 1 d . . . . .
H44 H 0.134351 0.830741 0.613545 0.098 Uiso 1 1 calc R . . . .
C53 C 0.1100(3) 0.8432(3) 1.0722(6) 0.0857(15) Uani 1 1 d . . . . .
C7 C 0.9243(2) 0.4701(2) 0.6721(6) 0.0893(15) Uani 1 1 d . . . . .
H7 H 0.932990 0.431587 0.636432 0.107 Uiso 1 1 calc R . . . .
C2 C 0.8604(3) 0.6659(2) 0.6932(4) 0.0788(13) Uani 1 1 d . . . . .
H2 H 0.845015 0.706192 0.683381 0.095 Uiso 1 1 calc R . . . .
C12 C 0.8591(3) 0.6338(3) 0.1999(5) 0.0918(17) Uani 1 1 d . . . . .
H12 H 0.888686 0.620168 0.129886 0.110 Uiso 1 1 calc R . . . .
C6 C 0.9375(3) 0.4797(3) 0.8128(6) 0.0921(15) Uani 1 1 d . . . . .
H6 H 0.955156 0.447723 0.870082 0.111 Uiso 1 1 calc R . . . .
C5 C 0.9255(3) 0.5350(2) 0.8712(5) 0.0846(14) Uani 1 1 d . . . . .
H5 H 0.933698 0.541109 0.967342 0.102 Uiso 1 1 calc R . . . .
O56 O 0.9924(5) 0.6889(4) 1.0300(8) 0.235(4) Uani 1 1 d . . . . .
H56A H 1.000174 0.726332 1.014692 0.353 Uiso 1 1 d G . . . .
H56B H 0.953794 0.679949 0.975265 0.353 Uiso 1 1 d G . . . .
C55 C 0.0984(3) 0.7936(3) 0.8856(8) 0.115(2) Uani 1 1 d . . . . .
H55 H 0.079909 0.767091 0.815403 0.138 Uiso 1 1 calc R . . . .
C51 C 0.1525(4) 0.9145(4) 1.2470(6) 0.119(2) Uani 1 1 d . . . . .
H51 H 0.145658 0.935351 1.329695 0.143 Uiso 1 1 calc R . . . .
C52 C 0.0976(3) 0.8729(3) 1.1944(6) 0.111(2) Uani 1 1 d . . . . .
H52 H 0.054094 0.865632 1.240728 0.133 Uiso 1 1 calc R . . . .
C50 C 0.2170(3) 0.9250(4) 1.1769(5) 0.115(2) Uani 1 1 d . . . . .
H50 H 0.252912 0.952817 1.213253 0.138 Uiso 1 1 calc R . . . .


_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 O22 2.2527(19) . ?
Tb1 O20 2.359(2) 4_575 ?
Tb1 O19 2.366(2) 4_576 ?
Tb1 O17 2.242(2) . ?
Tb1 O25 2.307(2) 4_575 ?
Tb1 O23 2.286(2) . ?
Tb1 N39 2.542(3) 2_656 ?
O22 C21 1.254(3) . ?
O20 C21 1.253(3) . ?
O19 C18 1.253(3) . ?
O17 C18 1.258(3) . ?
O25 C24 1.249(3) . ?
O23 C24 1.250(3) . ?
N32 C33 1.390(4) . ?
N32 C30 1.431(4) . ?
N32 C40 1.348(4) . ?
N39 C38 1.393(4) . ?
N39 C40 1.310(4) . ?
C38 C33 1.395(4) . ?
C38 C37 1.394(4) . ?
C21 C41 1.488(4) . ?
C26 C31 1.389(4) . ?
C26 C27 1.387(4) . ?
C26 C24 1.495(4) . ?
N1 C9 1.393(5) . ?
N1 C14 1.425(4) . ?
N1 C2 1.358(5) . ?
C33 C34 1.387(4) . ?
C10 C18 1.489(4) . ?
C10 C15 1.392(4) . ?
C10 C11 1.388(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.369(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.377(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C30 C29 1.384(4) . ?
C40 H40 0.9300 . ?
C46 H46 0.9300 . ?
C46 C41 1.390(4) . ?
C46 C45 1.389(5) . ?
C41 C42 1.391(4) . ?
C45 N47 1.423(5) . ?
C45 C44 1.386(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.398(6) . ?
C9 C4 1.380(5) . ?
C9 C8 1.385(6) . ?
C4 N3 1.387(6) . ?
C4 C5 1.393(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.371(5) . ?
C14 C13 1.373(5) . ?
N47 C48 1.355(6) . ?
N47 C55 1.380(6) . ?
N3 C2 1.307(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.373(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.377(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.359(6) . ?
C35 H35 0.9300 . ?
C28 H28 0.9300 . ?
N54 C53 1.385(7) . ?
N54 C55 1.257(7) . ?
C48 C49 1.342(7) . ?
C48 C53 1.411(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.374(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.389(7) . ?
C44 H44 0.9300 . ?
C53 C52 1.373(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.365(7) . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.364(7) . ?
C5 H5 0.9300 . ?
O56 H56A 0.8501 . ?
O56 H56B 0.8500 . ?
C55 H55 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.399(9) . ?
C51 C50 1.386(8) . ?
C52 H52 0.9300 . ?
C50 H50 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O22 Tb1 O20 86.57(8) . 4_575 ?
O22 Tb1 O19 104.88(8) . 4_576 ?
O22 Tb1 O25 92.03(8) . 4_575 ?
O22 Tb1 O23 82.91(8) . . ?
O22 Tb1 N39 76.96(8) . 2_656 ?
O20 Tb1 O19 149.94(8) 4_575 4_576 ?
O20 Tb1 N39 140.03(9) 4_575 2_656 ?
O19 Tb1 N39 70.02(8) 4_576 2_656 ?
O17 Tb1 O22 174.91(8) . . ?
O17 Tb1 O20 89.40(8) . 4_575 ?
O17 Tb1 O19 77.25(8) . 4_576 ?
O17 Tb1 O25 89.89(8) . 4_575 ?
O17 Tb1 O23 92.99(8) . . ?
O17 Tb1 N39 108.13(9) . 2_656 ?
O25 Tb1 O20 74.53(8) 4_575 4_575 ?
O25 Tb1 O19 131.30(9) 4_575 4_576 ?
O25 Tb1 N39 70.02(8) 4_575 2_656 ?
O23 Tb1 O20 73.83(8) . 4_575 ?
O23 Tb1 O19 80.04(8) . 4_576 ?
O23 Tb1 O25 148.19(8) . 4_575 ?
O23 Tb1 N39 137.71(8) . 2_656 ?
C21 O22 Tb1 162.8(2) . . ?
C21 O20 Tb1 137.06(18) . 4_576 ?
C18 O19 Tb1 126.04(19) . 4_575 ?
C18 O17 Tb1 162.9(2) . . ?
C24 O25 Tb1 151.0(2) . 4_576 ?
C24 O23 Tb1 138.6(2) . . ?
C33 N32 C30 128.7(3) . . ?
C40 N32 C33 106.5(2) . . ?
C40 N32 C30 124.8(3) . . ?
C38 N39 Tb1 130.20(19) . 2_646 ?
C40 N39 Tb1 124.8(2) . 2_646 ?
C40 N39 C38 104.9(3) . . ?
N39 C38 C33 109.3(3) . . ?
C37 C38 N39 130.1(3) . . ?
C37 C38 C33 120.6(3) . . ?
O22 C21 C41 118.1(2) . . ?
O20 C21 O22 123.6(3) . . ?
O20 C21 C41 118.2(2) . . ?
C31 C26 C24 120.1(2) . . ?
C27 C26 C31 119.6(3) . . ?
C27 C26 C24 120.3(3) . . ?
C9 N1 C14 127.9(3) . . ?
C2 N1 C9 105.8(3) . . ?
C2 N1 C14 126.3(3) . . ?
N32 C33 C38 105.5(3) . . ?
C34 C33 N32 132.3(3) . . ?
C34 C33 C38 122.2(3) . . ?
C15 C10 C18 120.4(3) . . ?
C11 C10 C18 119.8(3) . . ?
C11 C10 C15 119.7(3) . . ?
C38 C37 H37 121.5 . . ?
C36 C37 C38 117.1(3) . . ?
C36 C37 H37 121.5 . . ?
C26 C31 H31 120.3 . . ?
C30 C31 C26 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
O19 C18 O17 123.4(3) . . ?
O19 C18 C10 118.7(3) . . ?
O17 C18 C10 117.8(3) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 C10 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C31 C30 N32 119.8(3) . . ?
C31 C30 C29 121.2(3) . . ?
C29 C30 N32 118.9(3) . . ?
O25 C24 C26 117.3(3) . . ?
O23 C24 O25 125.4(3) . . ?
O23 C24 C26 117.2(3) . . ?
N32 C40 H40 123.1 . . ?
N39 C40 N32 113.8(3) . . ?
N39 C40 H40 123.1 . . ?
C41 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C41 119.0(3) . . ?
C46 C41 C21 120.2(3) . . ?
C42 C41 C21 119.8(3) . . ?
C42 C41 C46 119.9(3) . . ?
C46 C45 N47 120.2(4) . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 N47 119.6(4) . . ?
C37 C36 H36 119.0 . . ?
C37 C36 C35 122.0(3) . . ?
C35 C36 H36 119.0 . . ?
C4 C9 N1 105.4(3) . . ?
C4 C9 C8 121.8(4) . . ?
C8 C9 N1 132.8(4) . . ?
C9 C4 N3 110.5(4) . . ?
C9 C4 C5 120.3(4) . . ?
N3 C4 C5 129.3(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C15 C14 N1 120.3(3) . . ?
C13 C14 N1 119.1(3) . . ?
C13 C14 C15 120.5(3) . . ?
C48 N47 C45 128.8(4) . . ?
C48 N47 C55 105.1(4) . . ?
C55 N47 C45 126.0(5) . . ?
C2 N3 C4 104.3(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
C33 C34 H34 121.8 . . ?
C35 C34 C33 116.5(3) . . ?
C35 C34 H34 121.8 . . ?
C9 C8 H8 121.7 . . ?
C7 C8 C9 116.5(4) . . ?
C7 C8 H8 121.7 . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 119.0(3) . . ?
C28 C29 H29 120.5 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.6 . . ?
C36 C35 H35 119.2 . . ?
C34 C35 C36 121.6(4) . . ?
C34 C35 H35 119.2 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C55 N54 C53 104.4(5) . . ?
N47 C48 C53 105.3(5) . . ?
C49 C48 N47 132.6(4) . . ?
C49 C48 C53 121.9(6) . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C48 C49 H49 121.0 . . ?
C48 C49 C50 118.0(5) . . ?
C50 C49 H49 121.0 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
N54 C53 C48 109.5(5) . . ?
C52 C53 N54 129.6(5) . . ?
C52 C53 C48 120.4(6) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 C8 122.3(5) . . ?
C6 C7 H7 118.9 . . ?
N1 C2 H2 123.0 . . ?
N3 C2 N1 114.0(4) . . ?
N3 C2 H2 123.0 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.5 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.5(5) . . ?
C5 C6 H6 119.2 . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 H5 121.2 . . ?
H56A O56 H56B 104.5 . . ?
N47 C55 H55 122.2 . . ?
N54 C55 N47 115.5(6) . . ?
N54 C55 H55 122.2 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(6) . . ?
C53 C52 C51 117.8(5) . . ?
C53 C52 H52 121.1 . . ?
C51 C52 H52 121.1 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.3(7) . . ?
C51 C50 H50 119.4 . . ?

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 O22 C21 O20 44.6(9) . . . . ?
Tb1 O22 C21 C41 -137.4(6) . . . . ?
Tb1 O20 C21 O22 -32.1(5) 4_576 . . . ?
Tb1 O20 C21 C41 149.9(2) 4_576 . . . ?
Tb1 O19 C18 O17 -39.0(4) 4_575 . . . ?
Tb1 O19 C18 C10 138.7(2) 4_575 . . . ?
Tb1 O17 C18 O19 -55.3(8) . . . . ?
Tb1 O17 C18 C10 126.9(6) . . . . ?
Tb1 O25 C24 O23 -15.2(7) 4_576 . . . ?
Tb1 O25 C24 C26 164.2(3) 4_576 . . . ?
Tb1 O23 C24 O25 -49.2(5) . . . . ?
Tb1 O23 C24 C26 131.4(3) . . . . ?
Tb1 N39 C38 C33 176.8(2) 2_646 . . . ?
Tb1 N39 C38 C37 -4.9(5) 2_646 . . . ?
Tb1 N39 C40 N32 -177.1(2) 2_646 . . . ?
O22 C21 C41 C46 -179.9(3) . . . . ?
O22 C21 C41 C42 2.7(4) . . . . ?
O20 C21 C41 C46 -1.8(4) . . . . ?
O20 C21 C41 C42 -179.2(3) . . . . ?
N32 C33 C34 C35 177.4(4) . . . . ?
N32 C30 C29 C28 -176.9(3) . . . . ?
N39 C38 C33 N32 0.7(3) . . . . ?
N39 C38 C33 C34 179.6(3) . . . . ?
N39 C38 C37 C36 -178.1(3) . . . . ?
C38 N39 C40 N32 0.8(4) . . . . ?
C38 C33 C34 C35 -1.0(5) . . . . ?
C38 C37 C36 C35 -1.0(5) . . . . ?
C21 C41 C42 C43 177.5(3) . . . . ?
C26 C31 C30 N32 176.0(3) . . . . ?
C26 C31 C30 C29 -1.7(5) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
N1 C9 C4 N3 -0.9(5) . . . . ?
N1 C9 C4 C5 177.8(4) . . . . ?
N1 C9 C8 C7 -178.0(4) . . . . ?
N1 C14 C13 C12 179.9(5) . . . . ?
C33 N32 C30 C31 58.9(4) . . . . ?
C33 N32 C30 C29 -123.4(4) . . . . ?
C33 N32 C40 N39 -0.3(4) . . . . ?
C33 C38 C37 C36 0.0(5) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C10 C15 C14 N1 178.4(3) . . . . ?
C10 C15 C14 C13 -1.1(6) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C37 C38 C33 N32 -177.8(3) . . . . ?
C37 C38 C33 C34 1.0(5) . . . . ?
C37 C36 C35 C34 1.0(6) . . . . ?
C31 C26 C27 C28 -0.5(5) . . . . ?
C31 C26 C24 O25 -23.5(4) . . . . ?
C31 C26 C24 O23 156.0(3) . . . . ?
C31 C30 C29 C28 0.8(5) . . . . ?
C18 C10 C15 C14 179.7(3) . . . . ?
C18 C10 C11 C12 -178.8(4) . . . . ?
C15 C10 C18 O19 168.1(3) . . . . ?
C15 C10 C18 O17 -14.1(4) . . . . ?
C15 C10 C11 C12 -0.8(6) . . . . ?
C15 C14 C13 C12 -0.6(8) . . . . ?
C27 C26 C31 C30 1.5(5) . . . . ?
C27 C26 C24 O25 159.2(3) . . . . ?
C27 C26 C24 O23 -21.4(4) . . . . ?
C30 N32 C33 C38 177.7(3) . . . . ?
C30 N32 C33 C34 -0.9(6) . . . . ?
C30 N32 C40 N39 -178.4(3) . . . . ?
C30 C29 C28 C27 0.2(6) . . . . ?
C24 C26 C31 C30 -175.9(3) . . . . ?
C24 C26 C27 C28 176.9(3) . . . . ?
C40 N32 C33 C38 -0.3(3) . . . . ?
C40 N32 C33 C34 -178.9(4) . . . . ?
C40 N32 C30 C31 -123.5(4) . . . . ?
C40 N32 C30 C29 54.2(5) . . . . ?
C40 N39 C38 C33 -0.9(3) . . . . ?
C40 N39 C38 C37 177.4(3) . . . . ?
C46 C41 C42 C43 0.2(5) . . . . ?
C46 C45 N47 C48 47.1(6) . . . . ?
C46 C45 N47 C55 -134.1(5) . . . . ?
C46 C45 C44 C43 0.4(7) . . . . ?
C41 C46 C45 N47 178.6(3) . . . . ?
C41 C46 C45 C44 0.0(6) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C45 C46 C41 C21 -177.7(3) . . . . ?
C45 C46 C41 C42 -0.3(5) . . . . ?
C45 N47 C48 C49 2.5(9) . . . . ?
C45 N47 C48 C53 178.7(4) . . . . ?
C45 N47 C55 N54 -176.8(5) . . . . ?
C9 N1 C14 C15 134.1(4) . . . . ?
C9 N1 C14 C13 -46.3(6) . . . . ?
C9 N1 C2 N3 -0.4(5) . . . . ?
C9 C4 N3 C2 0.7(5) . . . . ?
C9 C4 C5 C6 1.0(7) . . . . ?
C9 C8 C7 C6 0.9(7) . . . . ?
C4 C9 C8 C7 -1.1(6) . . . . ?
C4 N3 C2 N1 -0.2(6) . . . . ?
C42 C43 C44 C45 -0.6(7) . . . . ?
C14 N1 C9 C4 -178.3(3) . . . . ?
C14 N1 C9 C8 -0.9(7) . . . . ?
C14 N1 C2 N3 178.7(4) . . . . ?
C14 C13 C12 C11 1.6(9) . . . . ?
N47 C45 C44 C43 -178.1(4) . . . . ?
N47 C48 C49 C50 173.8(5) . . . . ?
N47 C48 C53 N54 -1.5(6) . . . . ?
N47 C48 C53 C52 -174.8(5) . . . . ?
N3 C4 C5 C6 179.5(5) . . . . ?
C11 C10 C18 O19 -14.0(5) . . . . ?
C11 C10 C18 O17 163.8(3) . . . . ?
C11 C10 C15 C14 1.8(5) . . . . ?
C8 C9 C4 N3 -178.6(4) . . . . ?
C8 C9 C4 C5 0.1(6) . . . . ?
C8 C7 C6 C5 0.3(8) . . . . ?
N54 C53 C52 C51 -172.7(6) . . . . ?
C48 N47 C55 N54 2.3(7) . . . . ?
C48 C49 C50 C51 1.0(9) . . . . ?
C48 C53 C52 C51 -0.9(8) . . . . ?
C49 C48 C53 N54 175.2(5) . . . . ?
C49 C48 C53 C52 1.9(8) . . . . ?
C44 C45 N47 C48 -134.3(5) . . . . ?
C44 C45 N47 C55 44.5(6) . . . . ?
C53 N54 C55 N47 -3.1(7) . . . . ?
C53 C48 C49 C50 -1.9(8) . . . . ?
C7 C6 C5 C4 -1.2(8) . . . . ?
C2 N1 C9 C4 0.8(4) . . . . ?
C2 N1 C9 C8 178.1(5) . . . . ?
C2 N1 C14 C15 -44.7(6) . . . . ?
C2 N1 C14 C13 134.8(5) . . . . ?
C5 C4 N3 C2 -177.9(5) . . . . ?
C55 N47 C48 C49 -176.5(6) . . . . ?
C55 N47 C48 C53 -0.3(5) . . . . ?
C55 N54 C53 C48 2.8(6) . . . . ?
C55 N54 C53 C52 175.2(6) . . . . ?
C52 C51 C50 C49 0.0(10) . . . . ?
C50 C51 C52 C53 0.0(9) . . . . ?

_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 2.485
_oxdiff_exptl_absorpt_empirical_full_min 0.624
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
####################################################################### 
# 
# 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_LnOF-2
_database_code_depnum_ccdc_archive 'CCDC 2108316'
loop_
_audit_author_name
_audit_author_address
'Qi Gu'
;Fujian Institute of Research on the Structure of Matter (CAS)
China
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            '[Eu(bmb)3]H2O'
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H27 Eu N6 O6, H2 O'
_chemical_formula_sum            'C42 H29 Eu N6 O7'
_chemical_formula_weight         881.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 -2.6997 10.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.6275(11)
_cell_length_b                   22.0660(10)
_cell_length_c                   9.6033(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.622(5)
_cell_angle_gamma                90
_cell_volume                     3723.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.4280
_cell_measurement_theta_min      2.7790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            47746
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.496
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      293(2)
_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 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 107.00   0.50    0.12    --   63.75-125.00 -90.00  172
  2  ω     20.00 111.00   0.50    0.12    --   63.75-125.00  60.00  182
  3  ω     24.00  92.00   0.50    0.12    --   63.75 -89.00  35.00  136
  4  ω     -8.00  43.00   0.50    0.12    --   63.75 -38.00-150.00  102
  5  ω     48.00 125.00   0.50    0.12    --   63.75  57.00-180.00  154
  6  ω     83.00 118.00   0.50    0.12    --   63.75  89.00 150.00   70
  7  ω   -133.00-107.00   0.50    0.12    --  -66.87 -89.00  35.00   52
  8  ω   -137.00 -88.00   0.50    0.12    --  -66.87 -99.00 -60.00   98
  9  ω    -31.00  -4.00   0.50    0.05    --   -1.56 -89.00  35.00   54
 10  ω      3.00  28.00   0.50    0.05    --   -1.56 -89.00  35.00   50
 11  ω    -26.00   9.00   0.50    0.12    --  -66.87  19.00  60.00   70
 12  ω    -50.00  -9.00   0.50    0.12    --  -66.87  57.00  90.00   82
 13  ω    -66.00   5.00   0.50    0.12    --  -66.87  77.00 -30.00  142
 14  ω     12.00  70.00   0.50    0.05    --   -1.56  77.00-180.00  116
 15  ω    -22.00   4.00   0.50    0.12    --  -66.87  57.00-120.00   52
 16  ω     34.00  63.00   0.50    0.05    --   -1.56  38.00 -60.00   58
 17  ω    -26.00   9.00   0.50    0.12    --  -66.87  19.00 -30.00   70
 18  ω    -65.00  -2.00   0.50    0.12    --  -66.87  57.00 -30.00  126
 19  ω    -26.00  -1.00   0.50    0.12    --  -66.87  19.00  90.00   50
 20  ω    -18.00   8.00   0.50    0.12    --  -66.87  19.00 120.00   52
 21  ω    -52.00   6.00   0.50    0.12    --  -66.87  57.00 150.00  116
 22  ω    -65.00   4.00   0.50    0.12    --  -66.87  57.00 120.00  138
 23  ω    -33.00  -7.00   0.50    0.12    --  -66.87  89.00 150.00   52
 24  ω    -80.00 -54.00   0.50    0.12    --  -66.87  89.00 150.00   52
 25  ω   -110.00 -24.00   0.50    0.12    --  -66.87 125.00 150.00  172
 26  ω    -31.00  18.00   0.50    0.05    --   -1.56  89.00 150.00   98
 27  ω    -82.00 -33.00   0.50    0.12    --  -66.87 125.00-120.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0757515000
_diffrn_orient_matrix_UB_12      0.0037592000
_diffrn_orient_matrix_UB_13      0.0025084000
_diffrn_orient_matrix_UB_21      -0.0011395000
_diffrn_orient_matrix_UB_22      -0.0550672000
_diffrn_orient_matrix_UB_23      0.0585643000
_diffrn_orient_matrix_UB_31      0.0087912000
_diffrn_orient_matrix_UB_32      0.0252623000
_diffrn_orient_matrix_UB_33      0.1269100000
_diffrn_oxdiff_digest_frames     
;
018a5b2230250feb1a16405777227e68b500039e8ba
;
_diffrn_oxdiff_digest_hkl        
;
0180f28bd440e492b95c893ed72aea9852a6dc
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6094
_reflns_number_total             7387
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     53.78
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7387
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+1.4737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O56-H56A = O56-H56B
 0.85 with sigma of 0.02
 H56A-H56B
 1.34 with sigma of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C27(H27), C31(H31), C15(H15), C40(H40), C44(H44), C36(H36),
 C42(H42), C29(H29), C11(H11), C35(H35), C28(H28), C34(H34), C41(H41), C46(H46),
  C8(H8), C7(H7), C6(H6), C49(H49), C2(H2), C13(H13), C5(H5), C12(H12),
 C55(H55), C51(H51), C52(H52), C50(H50)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu16 Eu 0.44912(2) 0.76148(2) 0.53164(2) 0.03326(8) Uani 1 1 d . . . . .
O22 O 0.53737(15) 0.79127(12) 0.3852(2) 0.0503(6) Uani 1 1 d . . . . .
O20 O 0.55093(15) 0.79122(13) 0.1585(2) 0.0519(7) Uani 1 1 d . . . . .
O19 O 0.33013(16) 0.74022(11) 0.8924(3) 0.0466(6) Uani 1 1 d . . . . .
O17 O 0.36790(15) 0.72443(12) 0.6822(2) 0.0501(7) Uani 1 1 d . . . . .
O25 O 0.46068(17) 0.66963(11) 0.4201(3) 0.0529(7) Uani 1 1 d . . . . .
O23 O 0.49654(19) 0.67103(11) 0.2035(2) 0.0592(8) Uani 1 1 d . . . . .
N39 N 0.59161(19) 0.36995(13) 0.0347(3) 0.0469(8) Uani 1 1 d . . . . .
N32 N 0.59826(19) 0.45666(13) 0.1539(3) 0.0459(7) Uani 1 1 d . . . . .
C21 C 0.5771(2) 0.79530(15) 0.2825(3) 0.0396(8) Uani 1 1 d . . . . .
C26 C 0.5378(2) 0.59002(15) 0.3495(3) 0.0394(8) Uani 1 1 d . . . . .
C10 C 0.2488(2) 0.68496(17) 0.7316(4) 0.0455(9) Uani 1 1 d . . . . .
C38 C 0.6337(2) 0.41176(16) -0.0355(4) 0.0438(8) Uani 1 1 d . . . . .
N1 N 0.1390(2) 0.62621(18) 0.4155(3) 0.0648(10) Uani 1 1 d . . . . .
C37 C 0.6707(2) 0.40505(19) -0.1580(4) 0.0523(10) Uani 1 1 d . . . . .
H37 H 0.668859 0.368757 -0.207361 0.063 Uiso 1 1 calc R . . . .
C33 C 0.6377(2) 0.46627(16) 0.0368(4) 0.0446(9) Uani 1 1 d . . . . .
C43 C 0.6603(2) 0.80599(16) 0.3117(4) 0.0424(8) Uani 1 1 d . . . . .
C18 C 0.3200(2) 0.71934(16) 0.7713(3) 0.0386(8) Uani 1 1 d . . . . .
C27 C 0.5602(2) 0.57262(18) 0.4850(4) 0.0486(10) Uani 1 1 d . . . . .
H27 H 0.551139 0.597944 0.559247 0.058 Uiso 1 1 calc R . . . .
C31 C 0.5521(2) 0.55236(15) 0.2394(3) 0.0430(8) Uani 1 1 d . . . . .
H31 H 0.538041 0.564042 0.147879 0.052 Uiso 1 1 calc R . . . .
C15 C 0.2282(2) 0.67116(18) 0.5930(4) 0.0494(9) Uani 1 1 d . . . . .
H15 H 0.258741 0.683485 0.523690 0.059 Uiso 1 1 calc R . . . .
C40 C 0.5730(2) 0.39886(16) 0.1465(4) 0.0462(9) Uani 1 1 d . . . . .
H40 H 0.545178 0.381233 0.214038 0.055 Uiso 1 1 calc R . . . .
C24 C 0.4958(2) 0.64811(16) 0.3219(4) 0.0439(8) Uani 1 1 d . . . . .
C44 C 0.7071(2) 0.81066(18) 0.2020(4) 0.0516(9) Uani 1 1 d . . . . .
H44 H 0.686617 0.807909 0.109885 0.062 Uiso 1 1 calc R . . . .
C30 C 0.5875(2) 0.49725(15) 0.2665(4) 0.0442(9) Uani 1 1 d . . . . .
C9 C 0.1128(2) 0.5714(2) 0.3585(5) 0.0605(11) Uani 1 1 d . . . . .
C36 C 0.7097(3) 0.4542(2) -0.2021(4) 0.0632(12) Uani 1 1 d . . . . .
H36 H 0.734850 0.451025 -0.283283 0.076 Uiso 1 1 calc R . . . .
C4 C 0.0996(3) 0.5820(2) 0.2171(5) 0.0673(12) Uani 1 1 d . . . . .
C45 C 0.7842(3) 0.8194(2) 0.2314(6) 0.0657(12) Uani 1 1 d . . . . .
C42 C 0.6921(3) 0.8103(2) 0.4482(4) 0.0594(11) Uani 1 1 d . . . . .
H42 H 0.661112 0.807266 0.521834 0.071 Uiso 1 1 calc R . . . .
N47 N 0.8332(2) 0.8227(2) 0.1210(5) 0.0836(13) Uani 1 1 d . . . . .
C29 C 0.6098(3) 0.47954(17) 0.4016(4) 0.0539(10) Uani 1 1 d . . . . .
H29 H 0.633615 0.442404 0.418979 0.065 Uiso 1 1 calc R . . . .
N3 N 0.1164(3) 0.6416(2) 0.1863(4) 0.0866(14) Uani 1 1 d . . . . .
C14 C 0.1621(2) 0.6391(2) 0.5579(4) 0.0592(11) Uani 1 1 d . . . . .
C11 C 0.2038(3) 0.6653(2) 0.8352(4) 0.0657(12) Uani 1 1 d . . . . .
H11 H 0.217401 0.674129 0.928549 0.079 Uiso 1 1 calc R . . . .
C35 C 0.7129(3) 0.5089(2) -0.1291(5) 0.0683(13) Uani 1 1 d . . . . .
H35 H 0.740190 0.541079 -0.162787 0.082 Uiso 1 1 calc R . . . .
C28 C 0.5961(3) 0.51776(18) 0.5098(4) 0.0573(11) Uani 1 1 d . . . . .
H28 H 0.611244 0.506413 0.601063 0.069 Uiso 1 1 calc R . . . .
C34 C 0.6767(3) 0.51654(19) -0.0080(4) 0.0619(11) Uani 1 1 d . . . . .
H34 H 0.678359 0.553034 0.040621 0.074 Uiso 1 1 calc R . . . .
C41 C 0.7690(3) 0.8192(2) 0.4753(6) 0.0790(15) Uani 1 1 d . . . . .
H41 H 0.789916 0.822095 0.567114 0.095 Uiso 1 1 calc R . . . .
C46 C 0.8146(3) 0.8237(2) 0.3685(7) 0.0835(16) Uani 1 1 d . . . . .
H46 H 0.866665 0.829700 0.387530 0.100 Uiso 1 1 calc R . . . .
N54 N 0.9386(3) 0.8051(3) 0.0128(7) 0.115(2) Uani 1 1 d . . . . .
C8 C 0.1019(3) 0.5151(2) 0.4152(5) 0.0765(14) Uani 1 1 d . . . . .
H8 H 0.110921 0.508008 0.510521 0.092 Uiso 1 1 calc R . . . .
C53 C 0.8904(3) 0.8427(3) -0.0698(7) 0.0873(17) Uani 1 1 d . . . . .
C48 C 0.8246(3) 0.8547(3) 0.0006(7) 0.0807(15) Uani 1 1 d . . . . .
C7 C 0.0769(3) 0.4697(3) 0.3240(7) 0.0922(18) Uani 1 1 d . . . . .
H7 H 0.068743 0.431172 0.359256 0.111 Uiso 1 1 calc R . . . .
C6 C 0.0638(3) 0.4794(3) 0.1842(7) 0.0970(18) Uani 1 1 d . . . . .
H6 H 0.046741 0.447572 0.126375 0.116 Uiso 1 1 calc R . . . .
C49 C 0.7709(3) 0.8935(3) -0.0508(6) 0.0899(18) Uani 1 1 d . . . . .
H49 H 0.727171 0.900136 -0.004915 0.108 Uiso 1 1 calc R . . . .
C2 C 0.1393(3) 0.6657(3) 0.3075(5) 0.0819(16) Uani 1 1 d . . . . .
H2 H 0.154201 0.705929 0.318211 0.098 Uiso 1 1 calc R . . . .
C13 C 0.1169(3) 0.6201(3) 0.6594(5) 0.0881(18) Uani 1 1 d . . . . .
H13 H 0.072100 0.598970 0.635136 0.106 Uiso 1 1 calc R . . . .
C5 C 0.0751(3) 0.5349(3) 0.1274(6) 0.0881(17) Uani 1 1 d . . . . .
H5 H 0.066766 0.541264 0.031668 0.106 Uiso 1 1 calc R . . . .
C12 C 0.1386(3) 0.6325(3) 0.7972(5) 0.097(2) Uani 1 1 d . . . . .
H12 H 0.108767 0.618565 0.866141 0.116 Uiso 1 1 calc R . . . .
C55 C 0.9027(4) 0.7933(3) 0.1180(9) 0.117(2) Uani 1 1 d . . . . .
H55 H 0.921371 0.766970 0.188162 0.140 Uiso 1 1 calc R . . . .
O56 O 1.0093(6) 0.6895(5) -0.0283(7) 0.237(5) Uani 1 1 d D . . . .
H56A H 1.002(12) 0.728(3) -0.005(19) 0.355 Uiso 1 1 d DR . . . .
H56B H 1.042(8) 0.680(7) 0.042(11) 0.355 Uiso 1 1 d DR . . . .
C51 C 0.8472(5) 0.9132(4) -0.2444(7) 0.123(3) Uani 1 1 d . . . . .
H51 H 0.853668 0.933742 -0.327168 0.147 Uiso 1 1 calc R . . . .
C52 C 0.9025(4) 0.8719(4) -0.1909(7) 0.114(3) Uani 1 1 d . . . . .
H52 H 0.946189 0.864706 -0.236647 0.136 Uiso 1 1 calc R . . . .
C50 C 0.7822(4) 0.9234(4) -0.1736(6) 0.115(2) Uani 1 1 d . . . . .
H50 H 0.745896 0.950931 -0.209910 0.138 Uiso 1 1 calc R . . . .


_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
Eu16 O22 2.277(2) . ?
Eu16 O20 2.388(3) 4_576 ?
Eu16 O19 2.395(3) 4_575 ?
Eu16 O17 2.267(2) . ?
Eu16 O25 2.309(2) . ?
Eu16 O23 2.327(2) 4_576 ?
Eu16 N39 2.565(3) 2_655 ?
Eu16 C18 3.270(3) 4_575 ?
O22 C21 1.257(4) . ?
O20 C21 1.246(4) . ?
O19 C18 1.251(4) . ?
O17 C18 1.255(4) . ?
O25 C24 1.261(4) . ?
O23 C24 1.246(4) . ?
N39 C38 1.392(5) . ?
N39 C40 1.312(4) . ?
N32 C33 1.385(5) . ?
N32 C40 1.351(5) . ?
N32 C30 1.429(4) . ?
C21 C43 1.490(5) . ?
C26 C27 1.384(4) . ?
C26 C31 1.384(4) . ?
C26 C24 1.493(5) . ?
C10 C18 1.490(5) . ?
C10 C15 1.386(5) . ?
C10 C11 1.389(5) . ?
C38 C37 1.397(5) . ?
C38 C33 1.388(5) . ?
N1 C9 1.391(6) . ?
N1 C14 1.423(5) . ?
N1 C2 1.355(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.370(6) . ?
C33 C34 1.392(5) . ?
C43 C44 1.393(5) . ?
C43 C42 1.387(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.382(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.381(5) . ?
C40 H40 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.378(6) . ?
C30 C29 1.381(5) . ?
C9 C4 1.379(6) . ?
C9 C8 1.376(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.394(7) . ?
C4 N3 1.385(6) . ?
C4 C5 1.396(7) . ?
C45 N47 1.422(6) . ?
C45 C46 1.385(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.375(6) . ?
N47 C48 1.353(7) . ?
N47 C55 1.389(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.375(5) . ?
N3 C2 1.313(6) . ?
C14 C13 1.373(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.381(6) . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C41 H41 0.9300 . ?
C41 C46 1.356(7) . ?
C46 H46 0.9300 . ?
N54 C53 1.390(8) . ?
N54 C55 1.262(8) . ?
C8 H8 0.9300 . ?
C8 C7 1.379(7) . ?
C53 C48 1.413(7) . ?
C53 C52 1.362(9) . ?
C48 C49 1.341(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.361(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.362(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(8) . ?
C2 H2 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.375(7) . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C55 H55 0.9300 . ?
O56 H56A 0.88(2) . ?
O56 H56B 0.87(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.402(10) . ?
C51 C50 1.396(9) . ?
C52 H52 0.9300 . ?
C50 H50 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O22 Eu16 O20 86.15(10) . 4_576 ?
O22 Eu16 O19 105.72(9) . 4_575 ?
O22 Eu16 O25 82.91(10) . . ?
O22 Eu16 O23 91.66(10) . 4_576 ?
O22 Eu16 N39 76.62(10) . 2_655 ?
O22 Eu16 C18 87.62(9) . 4_575 ?
O20 Eu16 O19 149.91(9) 4_576 4_575 ?
O20 Eu16 N39 139.90(10) 4_576 2_655 ?
O20 Eu16 C18 154.29(9) 4_576 4_575 ?
O19 Eu16 N39 70.18(9) 4_575 2_655 ?
O19 Eu16 C18 18.37(9) 4_575 4_575 ?
O17 Eu16 O22 174.85(10) . . ?
O17 Eu16 O20 89.22(10) . 4_576 ?
O17 Eu16 O19 77.33(9) . 4_575 ?
O17 Eu16 O25 93.62(10) . . ?
O17 Eu16 O23 89.31(10) . 4_576 ?
O17 Eu16 N39 108.45(10) . 2_655 ?
O17 Eu16 C18 95.61(9) . 4_575 ?
O25 Eu16 O20 73.65(9) . 4_576 ?
O25 Eu16 O19 80.41(9) . 4_575 ?
O25 Eu16 O23 148.26(10) . 4_576 ?
O25 Eu16 N39 137.50(9) . 2_655 ?
O25 Eu16 C18 80.85(9) . 4_575 ?
O23 Eu16 O20 74.80(10) 4_576 4_576 ?
O23 Eu16 O19 130.86(10) 4_576 4_575 ?
O23 Eu16 N39 69.90(10) 4_576 2_655 ?
O23 Eu16 C18 130.34(10) 4_576 4_575 ?
N39 Eu16 C18 61.68(9) 2_655 4_575 ?
C21 O22 Eu16 163.0(2) . . ?
C21 O20 Eu16 136.7(2) . 4_575 ?
C18 O19 Eu16 124.5(2) . 4_576 ?
C18 O17 Eu16 164.0(3) . . ?
C24 O25 Eu16 138.1(2) . . ?
C24 O23 Eu16 151.3(3) . 4_575 ?
C38 N39 Eu16 130.4(2) . 2_645 ?
C40 N39 Eu16 125.0(2) . 2_645 ?
C40 N39 C38 104.6(3) . . ?
C33 N32 C30 128.7(3) . . ?
C40 N32 C33 106.6(3) . . ?
C40 N32 C30 124.7(3) . . ?
O22 C21 C43 117.8(3) . . ?
O20 C21 O22 123.9(3) . . ?
O20 C21 C43 118.3(3) . . ?
C27 C26 C24 120.3(3) . . ?
C31 C26 C27 119.7(3) . . ?
C31 C26 C24 119.9(3) . . ?
C15 C10 C18 120.5(3) . . ?
C15 C10 C11 119.9(4) . . ?
C11 C10 C18 119.5(3) . . ?
N39 C38 C37 129.8(3) . . ?
C33 C38 N39 109.8(3) . . ?
C33 C38 C37 120.3(4) . . ?
C9 N1 C14 127.7(4) . . ?
C2 N1 C9 106.2(4) . . ?
C2 N1 C14 126.1(4) . . ?
C38 C37 H37 121.4 . . ?
C36 C37 C38 117.1(4) . . ?
C36 C37 H37 121.4 . . ?
N32 C33 C38 105.4(3) . . ?
N32 C33 C34 131.8(4) . . ?
C38 C33 C34 122.8(4) . . ?
C44 C43 C21 120.2(3) . . ?
C42 C43 C21 120.3(3) . . ?
C42 C43 C44 119.4(4) . . ?
O19 C18 Eu16 37.13(17) . 4_576 ?
O19 C18 O17 123.2(3) . . ?
O19 C18 C10 118.7(3) . . ?
O17 C18 Eu16 92.6(2) . 4_576 ?
O17 C18 C10 118.1(3) . . ?
C10 C18 Eu16 141.4(2) . 4_576 ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C31 H31 120.3 . . ?
C30 C31 C26 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
N39 C40 N32 113.5(3) . . ?
N39 C40 H40 123.2 . . ?
N32 C40 H40 123.2 . . ?
O25 C24 C26 117.2(3) . . ?
O23 C24 O25 124.8(3) . . ?
O23 C24 C26 118.0(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.3(4) . . ?
C45 C44 H44 120.4 . . ?
C31 C30 N32 119.6(3) . . ?
C29 C30 N32 119.2(3) . . ?
C29 C30 C31 121.1(3) . . ?
C4 C9 N1 105.3(4) . . ?
C8 C9 N1 133.0(4) . . ?
C8 C9 C4 121.7(4) . . ?
C37 C36 H36 119.0 . . ?
C37 C36 C35 122.1(4) . . ?
C35 C36 H36 119.0 . . ?
C9 C4 N3 110.5(4) . . ?
C9 C4 C5 120.0(5) . . ?
N3 C4 C5 129.5(5) . . ?
C44 C45 N47 120.1(5) . . ?
C44 C45 C46 120.3(4) . . ?
C46 C45 N47 119.5(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C48 N47 C45 129.2(5) . . ?
C48 N47 C55 105.3(5) . . ?
C55 N47 C45 125.5(6) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 C30 118.8(3) . . ?
C28 C29 H29 120.6 . . ?
C2 N3 C4 104.5(4) . . ?
C15 C14 N1 120.5(4) . . ?
C13 C14 N1 118.9(4) . . ?
C13 C14 C15 120.6(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C36 C35 H35 119.1 . . ?
C34 C35 C36 121.8(4) . . ?
C34 C35 H35 119.1 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C33 C34 H34 122.1 . . ?
C35 C34 C33 115.9(4) . . ?
C35 C34 H34 122.1 . . ?
C42 C41 H41 119.9 . . ?
C46 C41 C42 120.2(5) . . ?
C46 C41 H41 119.9 . . ?
C45 C46 H46 119.8 . . ?
C41 C46 C45 120.4(5) . . ?
C41 C46 H46 119.8 . . ?
C55 N54 C53 104.9(6) . . ?
C9 C8 H8 121.5 . . ?
C9 C8 C7 116.9(5) . . ?
C7 C8 H8 121.5 . . ?
N54 C53 C48 109.1(6) . . ?
C52 C53 N54 129.7(6) . . ?
C52 C53 C48 120.7(7) . . ?
N47 C48 C53 105.8(6) . . ?
C49 C48 N47 132.4(5) . . ?
C49 C48 C53 121.7(6) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 C8 122.1(5) . . ?
C6 C7 H7 118.9 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C48 C49 H49 120.9 . . ?
C48 C49 C50 118.3(6) . . ?
C50 C49 H49 120.9 . . ?
N1 C2 H2 123.2 . . ?
N3 C2 N1 113.5(5) . . ?
N3 C2 H2 123.2 . . ?
C14 C13 H13 120.3 . . ?
C14 C13 C12 119.4(5) . . ?
C12 C13 H13 120.3 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.1(5) . . ?
C6 C5 H5 121.0 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
N47 C55 H55 122.5 . . ?
N54 C55 N47 114.9(7) . . ?
N54 C55 H55 122.5 . . ?
H56A O56 H56B 97(4) . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0(7) . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 117.9(7) . . ?
C53 C52 H52 121.0 . . ?
C51 C52 H52 121.0 . . ?
C49 C50 C51 121.3(8) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?

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
Eu16 O22 C21 O20 41.4(11) . . . . ?
Eu16 O22 C21 C43 -139.0(7) . . . . ?
Eu16 O20 C21 O22 -31.7(6) 4_575 . . . ?
Eu16 O20 C21 C43 148.7(3) 4_575 . . . ?
Eu16 O19 C18 O17 -39.1(5) 4_576 . . . ?
Eu16 O19 C18 C10 138.9(3) 4_576 . . . ?
Eu16 O17 C18 Eu16 -81.9(8) . . . 4_576 ?
Eu16 O17 C18 O19 -59.6(10) . . . . ?
Eu16 O17 C18 C10 122.5(8) . . . . ?
Eu16 O25 C24 O23 -50.3(6) . . . . ?
Eu16 O25 C24 C26 131.3(3) . . . . ?
Eu16 O23 C24 O25 -13.9(8) 4_575 . . . ?
Eu16 O23 C24 C26 164.4(4) 4_575 . . . ?
Eu16 N39 C38 C37 -5.2(6) 2_645 . . . ?
Eu16 N39 C38 C33 176.4(2) 2_645 . . . ?
Eu16 N39 C40 N32 -176.7(2) 2_645 . . . ?
O22 C21 C43 C44 179.8(3) . . . . ?
O22 C21 C43 C42 0.9(5) . . . . ?
O20 C21 C43 C44 -0.6(5) . . . . ?
O20 C21 C43 C42 -179.5(4) . . . . ?
N39 C38 C37 C36 -178.6(4) . . . . ?
N39 C38 C33 N32 1.0(4) . . . . ?
N39 C38 C33 C34 179.5(4) . . . . ?
N32 C33 C34 C35 177.1(4) . . . . ?
N32 C30 C29 C28 -177.1(4) . . . . ?
C21 C43 C44 C45 -178.8(4) . . . . ?
C21 C43 C42 C41 178.9(4) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C26 C31 C30 N32 176.3(3) . . . . ?
C26 C31 C30 C29 -1.0(6) . . . . ?
C10 C15 C14 N1 178.0(4) . . . . ?
C10 C15 C14 C13 -0.7(7) . . . . ?
C10 C11 C12 C13 -1.2(10) . . . . ?
C38 N39 C40 N32 1.2(4) . . . . ?
C38 C37 C36 C35 0.0(7) . . . . ?
C38 C33 C34 C35 -1.0(7) . . . . ?
N1 C9 C4 N3 -0.4(6) . . . . ?
N1 C9 C4 C5 177.8(5) . . . . ?
N1 C9 C8 C7 -177.9(5) . . . . ?
N1 C14 C13 C12 -179.7(6) . . . . ?
C37 C38 C33 N32 -177.6(3) . . . . ?
C37 C38 C33 C34 1.0(6) . . . . ?
C37 C36 C35 C34 -0.1(7) . . . . ?
C33 N32 C40 N39 -0.7(5) . . . . ?
C33 N32 C30 C31 59.1(5) . . . . ?
C33 N32 C30 C29 -123.6(4) . . . . ?
C33 C38 C37 C36 -0.4(6) . . . . ?
C43 C44 C45 N47 178.4(4) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
C43 C42 C41 C46 0.0(8) . . . . ?
C18 C10 C15 C14 179.7(4) . . . . ?
C18 C10 C11 C12 -178.8(5) . . . . ?
C27 C26 C31 C30 1.2(6) . . . . ?
C27 C26 C24 O25 -22.7(5) . . . . ?
C27 C26 C24 O23 158.9(4) . . . . ?
C31 C26 C27 C28 -0.6(6) . . . . ?
C31 C26 C24 O25 155.2(4) . . . . ?
C31 C26 C24 O23 -23.3(5) . . . . ?
C31 C30 C29 C28 0.1(6) . . . . ?
C15 C10 C18 Eu16 -153.0(3) . . . 4_576 ?
C15 C10 C18 O19 167.5(4) . . . . ?
C15 C10 C18 O17 -14.4(5) . . . . ?
C15 C10 C11 C12 -0.5(7) . . . . ?
C15 C14 C13 C12 -0.9(9) . . . . ?
C40 N39 C38 C37 177.0(4) . . . . ?
C40 N39 C38 C33 -1.3(4) . . . . ?
C40 N32 C33 C38 -0.2(4) . . . . ?
C40 N32 C33 C34 -178.6(4) . . . . ?
C40 N32 C30 C31 -123.8(4) . . . . ?
C40 N32 C30 C29 53.5(6) . . . . ?
C24 C26 C27 C28 177.3(4) . . . . ?
C24 C26 C31 C30 -176.6(4) . . . . ?
C44 C43 C42 C41 0.0(6) . . . . ?
C44 C45 N47 C48 46.7(7) . . . . ?
C44 C45 N47 C55 -134.7(6) . . . . ?
C44 C45 C46 C41 0.2(8) . . . . ?
C30 N32 C33 C38 177.3(3) . . . . ?
C30 N32 C33 C34 -1.1(7) . . . . ?
C30 N32 C40 N39 -178.3(3) . . . . ?
C30 C29 C28 C27 0.5(7) . . . . ?
C9 N1 C14 C15 134.5(5) . . . . ?
C9 N1 C14 C13 -46.8(7) . . . . ?
C9 N1 C2 N3 -0.4(6) . . . . ?
C9 C4 N3 C2 0.2(6) . . . . ?
C9 C4 C5 C6 1.0(9) . . . . ?
C9 C8 C7 C6 0.3(9) . . . . ?
C36 C35 C34 C33 0.6(7) . . . . ?
C4 C9 C8 C7 -0.1(8) . . . . ?
C4 N3 C2 N1 0.2(7) . . . . ?
C45 N47 C48 C53 178.9(5) . . . . ?
C45 N47 C48 C49 2.3(10) . . . . ?
C45 N47 C55 N54 -176.6(6) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C42 C41 C46 C45 0.0(8) . . . . ?
N47 C45 C46 C41 -178.5(5) . . . . ?
N47 C48 C49 C50 174.1(6) . . . . ?
N3 C4 C5 C6 178.8(6) . . . . ?
C14 N1 C9 C4 -178.7(4) . . . . ?
C14 N1 C9 C8 -0.6(9) . . . . ?
C14 N1 C2 N3 178.7(5) . . . . ?
C14 C13 C12 C11 1.9(11) . . . . ?
C11 C10 C18 Eu16 25.3(6) . . . 4_576 ?
C11 C10 C18 O19 -14.1(6) . . . . ?
C11 C10 C18 O17 163.9(4) . . . . ?
C11 C10 C15 C14 1.4(6) . . . . ?
C46 C45 N47 C48 -134.7(6) . . . . ?
C46 C45 N47 C55 43.9(7) . . . . ?
N54 C53 C48 N47 -2.1(6) . . . . ?
N54 C53 C48 C49 174.9(6) . . . . ?
N54 C53 C52 C51 -172.3(7) . . . . ?
C8 C9 C4 N3 -178.7(5) . . . . ?
C8 C9 C4 C5 -0.5(8) . . . . ?
C8 C7 C6 C5 0.3(10) . . . . ?
C53 N54 C55 N47 -3.5(8) . . . . ?
C53 C48 C49 C50 -1.9(9) . . . . ?
C48 N47 C55 N54 2.3(8) . . . . ?
C48 C53 C52 C51 -1.2(9) . . . . ?
C48 C49 C50 C51 0.9(10) . . . . ?
C7 C6 C5 C4 -0.9(10) . . . . ?
C2 N1 C9 C4 0.5(5) . . . . ?
C2 N1 C9 C8 178.5(6) . . . . ?
C2 N1 C14 C15 -44.5(7) . . . . ?
C2 N1 C14 C13 134.2(6) . . . . ?
C5 C4 N3 C2 -177.8(6) . . . . ?
C55 N47 C48 C53 0.0(6) . . . . ?
C55 N47 C48 C49 -176.5(6) . . . . ?
C55 N54 C53 C48 3.4(7) . . . . ?
C55 N54 C53 C52 175.3(7) . . . . ?
C52 C53 C48 N47 -174.8(5) . . . . ?
C52 C53 C48 C49 2.2(9) . . . . ?
C52 C51 C50 C49 -0.1(11) . . . . ?
C50 C51 C52 C53 0.3(11) . . . . ?

_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 1.877
_oxdiff_exptl_absorpt_empirical_full_min 0.433
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
