# Supplementary Information (SI) for Materials Horizons.
# 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. 
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#######################################################################

data_DZU-500(Eu)-Pyrene
_database_code_depnum_ccdc_archive 'CCDC 2442522'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2025-07-06 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_audit_creation_date             2025-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Eu N4 O7, 0.5(C16 H10)'
_chemical_formula_sum            'C38 H23 Eu N4 O7'
_chemical_formula_weight         799.56
_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 0.0181 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                   9.6484(10)
_cell_length_b                   10.2129(11)
_cell_length_c                   16.1553(18)
_cell_angle_alpha                108.345(5)
_cell_angle_beta                 96.400(5)
_cell_angle_gamma                95.058(6)
_cell_volume                     1488.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.507
_cell_measurement_theta_min      2.913
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.236
_exptl_absorpt_coefficient_mu    15.618
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.7571.
The λ/2 correction factor is Not present.
;
_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    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17806
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.507
_diffrn_reflns_theta_min         2.914
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4726
_reflns_number_total             5364
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.758
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     1112
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.051
_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)+(0.0237P)²+6.8707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C32-C31 = C33-C32 = C34-C33 = C35-C34 = C36-C35 = C37-C36 = C38-C37 = C39-C38
 = C40-C39 = C41-C40 = C46-C41 = C46-C37 = C46-C45 = C45-C34 = C45-C44 = C44-
 C31 = C44-C43 = C43-C42 = C42-C41
 1.395 with sigma of 0.01
 C45-C33 \\sim C33-C31 \\sim C34-C32 \\sim C44-C32 \\sim C45-C31 \\sim C44-C34
 with sigma of 0.01
 C45-C35 \\sim C37-C35 \\sim C36-C34 \\sim C46-C36 \\sim C45-C37 \\sim C46-C34
 with sigma of 0.01
 C41-C37 \\sim C39-C37 \\sim C46-C38 \\sim C40-C38 \\sim C41-C39 \\sim C46-C40
 with sigma of 0.01
 C46-C44 \\sim C45-C41 \\sim C46-C42 \\sim C43-C41 \\sim C44-C42 \\sim C45-C43
 with sigma of 0.01
2. Restrained planarity
 C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46
 with sigma of 0.02
 C36A, C31A, C32A, C44A, C33A, C43A, C45A, C34A, C42A, C46A, C35A, C41A, C37A,
 C40A, C38A, C39A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim
C45A \\sim C46A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Same fragment restrains
{C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A,
C44A, C45A, C46A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46}
5. Others
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=0.5*(1-FVAR(2))
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(C45)=Sof(C46)=0.5*FVAR(2)
6.a Rotating group:
 O7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30),
  C31A(H31A), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A), C38A(H38A),
 C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 -0.26081(3) 0.93044(3) 0.38948(2) 0.01446(10) Uani 1 1 d . . . . .
O1 O -0.2954(4) 1.0928(4) 0.3039(3) 0.0290(9) Uani 1 1 d . . . . .
O2 O -0.4726(4) 1.0417(4) 0.3670(3) 0.0239(9) Uani 1 1 d . . . . .
O3 O -0.4341(4) 1.7580(4) 0.3843(3) 0.0262(9) Uani 1 1 d . . . . .
O4 O -0.6507(4) 1.7135(4) 0.4121(3) 0.0359(11) Uani 1 1 d . . . . .
O5 O -0.1160(4) 0.8055(4) 0.4544(3) 0.0254(9) Uani 1 1 d . . . . .
O6 O 0.0955(4) 0.8728(4) 0.5348(3) 0.0257(9) Uani 1 1 d . . . . .
O7 O -0.3298(4) 1.0190(4) 0.5327(2) 0.0223(8) Uani 1 1 d . . . . .
H7A H -0.410185 0.973597 0.533547 0.033 Uiso 1 1 d R U . . .
H7B H -0.346862 1.104416 0.542208 0.033 Uiso 1 1 d R U . . .
N1 N -0.3439(5) 0.7903(5) 0.2232(3) 0.0235(11) Uani 1 1 d . . . . .
N2 N -0.0699(4) 0.8757(5) 0.2893(3) 0.0185(9) Uani 1 1 d . . . . .
N3 N -0.2283(5) 0.5944(5) -0.0677(3) 0.0266(11) Uani 1 1 d . . . . .
N4 N 0.0601(5) 0.6731(5) 0.0013(3) 0.0238(10) Uani 1 1 d . . . . .
C1 C -0.4810(6) 0.7552(6) 0.1905(4) 0.0274(13) Uani 1 1 d . . . . .
H1 H -0.547583 0.771847 0.230541 0.033 Uiso 1 1 calc R U . . .
C2 C -0.5303(6) 0.6959(7) 0.1012(4) 0.0305(14) Uani 1 1 d . . . . .
H2 H -0.628485 0.675800 0.080533 0.037 Uiso 1 1 calc R U . . .
C3 C -0.4342(6) 0.6667(7) 0.0431(4) 0.0297(14) Uani 1 1 d . . . . .
H3 H -0.465600 0.625507 -0.018346 0.036 Uiso 1 1 calc R U . . .
C4 C -0.2915(6) 0.6976(6) 0.0747(4) 0.0235(12) Uani 1 1 d . . . . .
C5 C -0.2507(6) 0.7626(6) 0.1657(4) 0.0199(11) Uani 1 1 d . . . . .
C6 C -0.1022(5) 0.8076(6) 0.2013(4) 0.0198(11) Uani 1 1 d . . . . .
C7 C 0.0014(5) 0.7821(6) 0.1451(4) 0.0210(12) Uani 1 1 d . . . . .
C8 C 0.1403(6) 0.8322(6) 0.1822(4) 0.0260(13) Uani 1 1 d . . . . .
H8 H 0.212503 0.818439 0.146067 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1735(6) 0.9014(6) 0.2709(4) 0.0264(13) Uani 1 1 d . . . . .
H9 H 0.268227 0.936590 0.297079 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0648(6) 0.9189(6) 0.3218(4) 0.0254(13) Uani 1 1 d . . . . .
H10 H 0.088565 0.964487 0.383570 0.031 Uiso 1 1 calc R U . . .
C11 C -0.1850(6) 0.6643(6) 0.0173(4) 0.0239(12) Uani 1 1 d . . . . .
C12 C -0.0400(6) 0.7037(6) 0.0515(4) 0.0242(13) Uani 1 1 d . . . . .
C13 C -0.1273(6) 0.5649(6) -0.1205(4) 0.0261(13) Uani 1 1 d . . . . .
C14 C -0.1674(7) 0.4913(7) -0.2110(4) 0.0313(14) Uani 1 1 d . . . . .
H14 H -0.264267 0.463824 -0.234399 0.038 Uiso 1 1 calc R U . . .
C15 C -0.0682(7) 0.4597(7) -0.2650(4) 0.0355(16) Uani 1 1 d . . . . .
H15 H -0.096171 0.411593 -0.326204 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0750(7) 0.4974(7) -0.2311(4) 0.0320(14) Uani 1 1 d . . . . .
H16 H 0.142924 0.473112 -0.269734 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1192(6) 0.5682(7) -0.1438(4) 0.0304(14) Uani 1 1 d . . . . .
H17 H 0.216765 0.593412 -0.122007 0.036 Uiso 1 1 calc R U . . .
C18 C 0.0182(6) 0.6036(6) -0.0861(4) 0.0231(12) Uani 1 1 d . . . . .
C19 C -0.4613(6) 1.2546(6) 0.3347(4) 0.0226(12) Uani 1 1 d . . . . .
C20 C -0.5651(6) 1.3044(6) 0.3843(4) 0.0301(14) Uani 1 1 d . . . . .
H20 H -0.615694 1.245922 0.409259 0.036 Uiso 1 1 calc R U . . .
C21 C -0.5956(6) 1.4389(6) 0.3977(4) 0.0299(14) Uani 1 1 d . . . . .
H21 H -0.667899 1.471759 0.431117 0.036 Uiso 1 1 calc R U . . .
C22 C -0.5217(6) 1.5251(6) 0.3627(4) 0.0228(12) Uani 1 1 d . . . . .
C23 C -0.4263(6) 1.4719(7) 0.3066(4) 0.0295(14) Uani 1 1 d . . . . .
H23 H -0.381619 1.528334 0.277900 0.035 Uiso 1 1 calc R U . . .
C24 C -0.3956(6) 1.3375(6) 0.2922(4) 0.0307(14) Uani 1 1 d . . . . .
H24 H -0.330426 1.301558 0.253621 0.037 Uiso 1 1 calc R U . . .
C25 C -0.4091(6) 1.1208(6) 0.3334(4) 0.0214(12) Uani 1 1 d . . . . .
C26 C -0.5386(6) 1.6771(6) 0.3887(4) 0.0222(12) Uani 1 1 d . . . . .
C27 C -0.0079(6) 0.7825(6) 0.4961(4) 0.0202(12) Uani 1 1 d . . . . .
C28 C -0.0032(6) 0.6363(6) 0.4987(3) 0.0197(11) Uani 1 1 d . . . . .
C29 C -0.1210(6) 0.5372(6) 0.4647(4) 0.0263(13) Uani 1 1 d . . . . .
H29 H -0.204632 0.562255 0.440158 0.032 Uiso 1 1 calc R U . . .
C30 C -0.1186(6) 0.4022(6) 0.4659(4) 0.0272(13) Uani 1 1 d . . . . .
H30 H -0.200392 0.335850 0.442439 0.033 Uiso 1 1 calc R U . . .
C31A C -0.217(2) 0.8479(6) -0.1763(7) 0.044(3) Uani 0.272(4) 1 d D U P A -2
H31A H -0.314074 0.820816 -0.197803 0.053 Uiso 0.272(4) 1 calc R U P A -2
C32A C -0.117(2) 0.8148(7) -0.2341(7) 0.046(4) Uani 0.272(4) 1 d D U P A -2
H32A H -0.147540 0.765108 -0.294855 0.056 Uiso 0.272(4) 1 calc R U P A -2
C33A C 0.026(2) 0.8545(9) -0.2026(9) 0.044(4) Uani 0.272(4) 1 d D U P A -2
H33A H 0.092915 0.831928 -0.241907 0.053 Uiso 0.272(4) 1 calc R U P A -2
C34A C 0.071(2) 0.9280(8) -0.1127(8) 0.048(3) Uani 0.272(4) 1 d D U P A -2
C35A C 0.215(2) 0.9676(11) -0.0816(10) 0.052(4) Uani 0.272(4) 1 d D U P A -2
H35A H 0.282000 0.944651 -0.121263 0.063 Uiso 0.272(4) 1 calc R U P A -2
C36A C 0.261(2) 1.0406(12) 0.0076(10) 0.054(3) Uani 0.272(4) 1 d D U P A -2
H36A H 0.358324 1.067400 0.028719 0.065 Uiso 0.272(4) 1 calc R U P A -2
C37A C 0.162(2) 1.0744(11) 0.0662(9) 0.049(3) Uani 0.272(4) 1 d D U P A -2
C38A C 0.209(2) 1.1478(13) 0.1556(10) 0.053(4) Uani 0.272(4) 1 d D U P A -2
H38A H 0.307247 1.174262 0.176202 0.064 Uiso 0.272(4) 1 calc R U P A -2
C39A C 0.110(3) 1.1817(14) 0.2144(9) 0.054(4) Uani 0.272(4) 1 d D U P A -2
H39A H 0.141561 1.231417 0.275079 0.065 Uiso 0.272(4) 1 calc R U P A -2
C40A C -0.032(3) 1.1429(14) 0.1841(9) 0.046(4) Uani 0.272(4) 1 d D U P A -2
H40A H -0.098146 1.166224 0.224176 0.055 Uiso 0.272(4) 1 calc R U P A -2
C41A C -0.081(2) 1.0690(11) 0.0941(9) 0.042(3) Uani 0.272(4) 1 d D U P A -2
C42A C -0.226(2) 1.0287(12) 0.0622(9) 0.042(3) Uani 0.272(4) 1 d D U P A -2
H42A H -0.293166 1.051417 0.101685 0.051 Uiso 0.272(4) 1 calc R U P A -2
C43A C -0.272(2) 0.9554(11) -0.0274(9) 0.046(3) Uani 0.272(4) 1 d D U P A -2
H43A H -0.369110 0.928603 -0.048570 0.055 Uiso 0.272(4) 1 calc R U P A -2
C44A C -0.172(2) 0.9213(8) -0.0864(7) 0.043(3) Uani 0.272(4) 1 d D U P A -2
C45A C -0.028(2) 0.9612(8) -0.0550(7) 0.044(3) Uani 0.272(4) 1 d D U P A -2
C46A C 0.018(2) 1.0353(9) 0.0356(7) 0.045(3) Uani 0.272(4) 1 d D U P A -2
C31 C 0.302(2) 0.9984(15) -0.0300(11) 0.055(4) Uani 0.228(4) 1 d D U P A -1
H31 H 0.356393 0.965922 -0.076118 0.066 Uiso 0.228(4) 1 calc R U P A -1
C32 C 0.369(2) 1.0712(15) 0.0559(11) 0.057(5) Uani 0.228(4) 1 d D U P A -1
H32 H 0.469189 1.088119 0.067870 0.069 Uiso 0.228(4) 1 calc R U P A -1
C33 C 0.290(2) 1.1189(15) 0.1239(11) 0.055(4) Uani 0.228(4) 1 d D U P A -1
H33 H 0.335625 1.167776 0.182142 0.066 Uiso 0.228(4) 1 calc R U P A -1
C34 C 0.143(2) 1.0946(18) 0.1060(10) 0.050(3) Uani 0.228(4) 1 d D U P A -1
C35 C 0.064(2) 1.143(2) 0.1751(10) 0.051(4) Uani 0.228(4) 1 d D U P A -1
H35 H 0.110039 1.192300 0.233125 0.061 Uiso 0.228(4) 1 calc R U P A -1
C36 C -0.083(2) 1.118(2) 0.1584(10) 0.048(3) Uani 0.228(4) 1 d D U P A -1
H36 H -0.136564 1.149626 0.205061 0.057 Uiso 0.228(4) 1 calc R U P A -1
C37 C -0.151(2) 1.045(2) 0.0725(10) 0.041(3) Uani 0.228(4) 1 d D U P A -1
C38 C -0.299(2) 1.022(2) 0.0570(12) 0.046(4) Uani 0.228(4) 1 d D U P A -1
H38 H -0.351305 1.055031 0.103986 0.055 Uiso 0.228(4) 1 calc R U P A -1
C39 C -0.368(2) 0.950(2) -0.0289(12) 0.050(4) Uani 0.228(4) 1 d D U P A -1
H39 H -0.467806 0.933829 -0.040052 0.060 Uiso 0.228(4) 1 calc R U P A -1
C40 C -0.291(2) 0.901(2) -0.0975(11) 0.047(4) Uani 0.228(4) 1 d D U P A -1
H40 H -0.338091 0.851882 -0.155243 0.057 Uiso 0.228(4) 1 calc R U P A -1
C41 C -0.142(2) 0.9236(19) -0.0821(10) 0.043(3) Uani 0.228(4) 1 d D U P A -1
C42 C -0.062(2) 0.875(2) -0.1512(10) 0.047(3) Uani 0.228(4) 1 d D U P A -1
H42 H -0.107878 0.825865 -0.209298 0.056 Uiso 0.228(4) 1 calc R U P A -1
C43 C 0.085(2) 0.900(2) -0.1342(10) 0.050(3) Uani 0.228(4) 1 d D U P A -1
H43 H 0.138771 0.867683 -0.180809 0.060 Uiso 0.228(4) 1 calc R U P A -1
C44 C 0.155(2) 0.9734(18) -0.0479(10) 0.049(3) Uani 0.228(4) 1 d D U P A -1
C45 C 0.075(2) 1.0216(17) 0.0208(9) 0.046(3) Uani 0.228(4) 1 d D U P A -1
C46 C -0.073(2) 0.9970(18) 0.0037(9) 0.041(3) Uani 0.228(4) 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.492(4) . ?
Eu1 O2 2.470(4) . ?
Eu1 O3 2.294(4) 1_545 ?
Eu1 O5 2.347(4) . ?
Eu1 O6 2.352(4) 2_576 ?
Eu1 O7 2.398(4) . ?
Eu1 H7A 2.8111 . ?
Eu1 H7B 2.8091 . ?
Eu1 N1 2.609(5) . ?
Eu1 N2 2.570(4) . ?
O1 C25 1.264(7) . ?
O2 C25 1.259(7) . ?
O3 C26 1.269(7) . ?
O4 C26 1.235(7) . ?
O5 C27 1.258(7) . ?
O6 C27 1.254(7) . ?
O7 H7A 0.8714 . ?
O7 H7B 0.8714 . ?
N1 C1 1.341(7) . ?
N1 C5 1.348(7) . ?
N2 C6 1.357(7) . ?
N2 C10 1.327(7) . ?
N3 C11 1.330(7) . ?
N3 C13 1.358(7) . ?
N4 C12 1.326(7) . ?
N4 C18 1.362(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(8) . ?
C4 C5 1.403(8) . ?
C4 C11 1.452(7) . ?
C5 C6 1.459(7) . ?
C6 C7 1.410(7) . ?
C7 C8 1.388(8) . ?
C7 C12 1.461(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.419(8) . ?
C13 C14 1.408(8) . ?
C13 C18 1.423(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.358(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.415(8) . ?
C19 C20 1.383(8) . ?
C19 C24 1.399(9) . ?
C19 C25 1.493(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(9) . ?
C22 C23 1.389(8) . ?
C22 C26 1.504(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(9) . ?
C24 H24 0.9500 . ?
C27 C28 1.511(8) . ?
C28 C29 1.387(8) . ?
C28 C30 1.392(8) 2_566 ?
C29 H29 0.9500 . ?
C29 C30 1.387(8) . ?
C30 H30 0.9500 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.401(10) . ?
C31A C44A 1.404(9) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.394(11) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.406(10) . ?
C34A C35A 1.408(10) . ?
C34A C45A 1.392(9) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.397(10) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.407(10) . ?
C37A C38A 1.403(10) . ?
C37A C46A 1.396(9) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.411(11) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.387(11) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.413(10) . ?
C41A C42A 1.419(10) . ?
C41A C46A 1.406(9) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.403(10) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.416(10) . ?
C44A C45A 1.406(9) . ?
C45A C46A 1.417(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(8) . ?
C31 C44 1.402(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(8) . ?
C34 C35 1.407(8) . ?
C34 C45 1.395(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.404(8) . ?
C37 C38 1.402(8) . ?
C37 C46 1.397(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.406(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.409(8) . ?
C41 C42 1.417(8) . ?
C41 C46 1.407(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.402(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.413(8) . ?
C44 C45 1.408(7) . ?
C45 C46 1.412(7) . ?

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 H7A 114.8 . . ?
O1 Eu1 H7B 94.6 . . ?
O1 Eu1 N1 69.83(15) . . ?
O1 Eu1 N2 78.85(13) . . ?
O2 Eu1 O1 52.39(13) . . ?
O2 Eu1 H7A 68.8 . . ?
O2 Eu1 H7B 63.7 . . ?
O2 Eu1 N1 81.39(14) . . ?
O2 Eu1 N2 127.60(14) . . ?
O3 Eu1 O1 122.09(14) 1_545 . ?
O3 Eu1 O2 79.45(14) 1_545 . ?
O3 Eu1 O5 83.52(14) 1_545 . ?
O3 Eu1 O6 152.64(14) 1_545 2_576 ?
O3 Eu1 O7 78.60(14) 1_545 . ?
O3 Eu1 H7A 62.3 1_545 . ?
O3 Eu1 H7B 89.6 1_545 . ?
O3 Eu1 N1 73.33(15) 1_545 . ?
O3 Eu1 N2 120.06(14) 1_545 . ?
O5 Eu1 O1 151.12(14) . . ?
O5 Eu1 O2 155.62(14) . . ?
O5 Eu1 O6 86.56(14) . 2_576 ?
O5 Eu1 O7 84.83(13) . . ?
O5 Eu1 H7A 87.9 . . ?
O5 Eu1 H7B 99.0 . . ?
O5 Eu1 N1 110.27(14) . . ?
O5 Eu1 N2 76.25(14) . . ?
O6 Eu1 O1 75.57(14) 2_576 . ?
O6 Eu1 O2 100.74(13) 2_576 . ?
O6 Eu1 O7 75.15(13) 2_576 . ?
O6 Eu1 H7A 92.0 2_576 . ?
O6 Eu1 H7B 66.9 2_576 . ?
O6 Eu1 N1 133.98(15) 2_576 . ?
O6 Eu1 N2 81.80(14) 2_576 . ?
O7 Eu1 O1 111.47(13) . . ?
O7 Eu1 O2 74.82(13) . . ?
O7 Eu1 H7A 17.0 . . ?
O7 Eu1 H7B 17.0 . . ?
O7 Eu1 N1 145.97(13) . . ?
O7 Eu1 N2 150.94(13) . . ?
H7A Eu1 H7B 28.4 . . ?
N1 Eu1 H7A 129.7 . . ?
N1 Eu1 H7B 143.6 . . ?
N2 Eu1 H7A 163.2 . . ?
N2 Eu1 H7B 148.6 . . ?
N2 Eu1 N1 62.73(14) . . ?
C25 O1 Eu1 91.3(3) . . ?
C25 O2 Eu1 92.5(3) . . ?
C26 O3 Eu1 171.4(4) . 1_565 ?
C27 O5 Eu1 157.6(4) . . ?
C27 O6 Eu1 170.1(4) . 2_576 ?
Eu1 O7 H7A 109.5 . . ?
Eu1 O7 H7B 109.3 . . ?
H7A O7 H7B 104.4 . . ?
C1 N1 Eu1 121.3(3) . . ?
C1 N1 C5 117.6(5) . . ?
C5 N1 Eu1 120.8(3) . . ?
C6 N2 Eu1 121.9(3) . . ?
C10 N2 Eu1 120.5(3) . . ?
C10 N2 C6 117.5(5) . . ?
C11 N3 C13 116.9(5) . . ?
C12 N4 C18 117.1(5) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(5) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 C11 122.4(5) . . ?
C5 C4 C11 119.7(5) . . ?
N1 C5 C4 122.8(5) . . ?
N1 C5 C6 117.2(5) . . ?
C4 C5 C6 120.0(5) . . ?
N2 C6 C5 117.2(5) . . ?
N2 C6 C7 122.4(5) . . ?
C7 C6 C5 120.4(5) . . ?
C6 C7 C12 119.6(5) . . ?
C8 C7 C6 117.8(5) . . ?
C8 C7 C12 122.6(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(5) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 124.0(5) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N3 C11 C4 117.7(5) . . ?
N3 C11 C12 121.6(5) . . ?
C12 C11 C4 120.7(5) . . ?
N4 C12 C7 118.4(5) . . ?
N4 C12 C11 122.3(5) . . ?
C11 C12 C7 119.3(5) . . ?
N3 C13 C14 119.2(5) . . ?
N3 C13 C18 121.5(5) . . ?
C14 C13 C18 119.3(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(6) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.5(5) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(6) . . ?
C18 C17 H17 120.4 . . ?
N4 C18 C13 120.5(5) . . ?
N4 C18 C17 120.2(5) . . ?
C17 C18 C13 119.2(5) . . ?
C20 C19 C24 119.2(5) . . ?
C20 C19 C25 120.9(5) . . ?
C24 C19 C25 119.6(5) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(6) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 C26 120.3(5) . . ?
C23 C22 C26 120.2(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
O1 C25 Eu1 62.0(3) . . ?
O1 C25 C19 119.2(5) . . ?
O2 C25 Eu1 61.0(3) . . ?
O2 C25 O1 120.5(5) . . ?
O2 C25 C19 120.1(5) . . ?
C19 C25 Eu1 159.6(4) . . ?
O3 C26 C22 116.1(5) . . ?
O4 C26 O3 125.3(5) . . ?
O4 C26 C22 118.6(5) . . ?
O5 C27 C28 117.5(5) . . ?
O6 C27 O5 124.1(5) . . ?
O6 C27 C28 118.5(5) . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 C30 118.7(5) . 2_566 ?
C30 C28 C27 121.1(5) 2_566 . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 H29 119.4 . . ?
C28 C30 H30 119.9 2_566 . ?
C29 C30 C28 120.2(5) . 2_566 ?
C29 C30 H30 119.9 . . ?
C32A C31A H31A 120.0 . . ?
C32A C31A C44A 120.0(7) . . ?
C44A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.1(6) . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0(7) . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 119.5(7) . . ?
C45A C34A C33A 120.1(6) . . ?
C45A C34A C35A 120.4(6) . . ?
C34A C35A H35A 120.1 . . ?
C36A C35A C34A 119.9(6) . . ?
C36A C35A H35A 120.1 . . ?
C35A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0(6) . . ?
C37A C36A H36A 120.0 . . ?
C38A C37A C36A 119.1(7) . . ?
C46A C37A C36A 120.3(6) . . ?
C46A C37A C38A 120.6(6) . . ?
C37A C38A H38A 120.4 . . ?
C37A C38A C39A 119.2(7) . . ?
C39A C38A H38A 120.4 . . ?
C38A C39A H39A 119.9 . . ?
C40A C39A C38A 120.3(6) . . ?
C40A C39A H39A 119.9 . . ?
C39A C40A H40A 119.7 . . ?
C39A C40A C41A 120.7(7) . . ?
C41A C40A H40A 119.7 . . ?
C40A C41A C42A 121.2(7) . . ?
C46A C41A C40A 119.0(6) . . ?
C46A C41A C42A 119.8(6) . . ?
C41A C42A H42A 119.9 . . ?
C43A C42A C41A 120.1(6) . . ?
C43A C42A H42A 119.9 . . ?
C42A C43A H43A 119.9 . . ?
C42A C43A C44A 120.1(6) . . ?
C44A C43A H43A 119.9 . . ?
C31A C44A C43A 120.5(7) . . ?
C31A C44A C45A 119.7(6) . . ?
C45A C44A C43A 119.8(6) . . ?
C34A C45A C44A 120.1(5) . . ?
C34A C45A C46A 119.8(5) . . ?
C44A C45A C46A 120.1(5) . . ?
C37A C46A C41A 120.3(5) . . ?
C37A C46A C45A 119.7(5) . . ?
C41A C46A C45A 120.0(5) . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C44 120.2(6) . . ?
C44 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(6) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 119.4(7) . . ?
C45 C34 C33 120.2(5) . . ?
C45 C34 C35 120.3(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(6) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(6) . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 119.0(7) . . ?
C46 C37 C36 120.4(5) . . ?
C46 C37 C38 120.6(5) . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.3(6) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(6) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.7(6) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 121.5(7) . . ?
C46 C41 C40 119.1(5) . . ?
C46 C41 C42 119.5(5) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(6) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(6) . . ?
C44 C43 H43 119.8 . . ?
C31 C44 C43 120.9(7) . . ?
C31 C44 C45 119.6(5) . . ?
C45 C44 C43 119.5(5) . . ?
C34 C45 C44 120.0(4) . . ?
C34 C45 C46 119.8(5) . . ?
C44 C45 C46 120.2(5) . . ?
C37 C46 C41 120.1(4) . . ?
C37 C46 C45 119.7(5) . . ?
C41 C46 C45 120.2(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O2 0.87 2.10 2.785(5) 134.7 2_476 yes
O7 H7B O4 0.87 1.78 2.625(6) 164.5 2_486 yes

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 C25 O2 -18.3(5) . . . . ?
Eu1 O1 C25 C19 156.8(4) . . . . ?
Eu1 O2 C25 O1 18.5(5) . . . . ?
Eu1 O2 C25 C19 -156.6(5) . . . . ?
Eu1 O5 C27 O6 7.2(13) . . . . ?
Eu1 O5 C27 C28 -172.3(7) . . . . ?
Eu1 N1 C1 C2 172.0(5) . . . . ?
Eu1 N1 C5 C4 -174.7(4) . . . . ?
Eu1 N1 C5 C6 3.1(7) . . . . ?
Eu1 N2 C6 C5 -1.7(7) . . . . ?
Eu1 N2 C6 C7 177.4(4) . . . . ?
Eu1 N2 C10 C9 -175.7(5) . . . . ?
O5 C27 C28 C29 -7.1(8) . . . . ?
O5 C27 C28 C30 172.3(5) . . . 2_566 ?
O6 C27 C28 C29 173.3(5) . . . . ?
O6 C27 C28 C30 -7.3(8) . . . 2_566 ?
N1 C1 C2 C3 2.4(10) . . . . ?
N1 C5 C6 N2 -0.9(8) . . . . ?
N1 C5 C6 C7 179.9(5) . . . . ?
N2 C6 C7 C8 -1.6(9) . . . . ?
N2 C6 C7 C12 177.8(5) . . . . ?
N3 C11 C12 N4 -0.2(10) . . . . ?
N3 C11 C12 C7 179.1(6) . . . . ?
N3 C13 C14 C15 -179.5(6) . . . . ?
N3 C13 C18 N4 -0.7(9) . . . . ?
N3 C13 C18 C17 178.9(6) . . . . ?
C1 N1 C5 C4 -0.9(9) . . . . ?
C1 N1 C5 C6 176.9(5) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C2 C3 C4 C5 -2.1(10) . . . . ?
C2 C3 C4 C11 177.5(6) . . . . ?
C3 C4 C5 N1 2.8(9) . . . . ?
C3 C4 C5 C6 -174.9(5) . . . . ?
C3 C4 C11 N3 -4.0(9) . . . . ?
C3 C4 C11 C12 176.9(6) . . . . ?
C4 C5 C6 N2 177.0(5) . . . . ?
C4 C5 C6 C7 -2.2(8) . . . . ?
C4 C11 C12 N4 178.9(6) . . . . ?
C4 C11 C12 C7 -1.8(9) . . . . ?
C5 N1 C1 C2 -1.8(9) . . . . ?
C5 C4 C11 N3 175.6(6) . . . . ?
C5 C4 C11 C12 -3.5(9) . . . . ?
C5 C6 C7 C8 177.5(5) . . . . ?
C5 C6 C7 C12 -3.1(8) . . . . ?
C6 N2 C10 C9 1.6(9) . . . . ?
C6 C7 C8 C9 1.3(9) . . . . ?
C6 C7 C12 N4 -175.6(5) . . . . ?
C6 C7 C12 C11 5.1(9) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C8 C7 C12 N4 3.7(9) . . . . ?
C8 C7 C12 C11 -175.7(6) . . . . ?
C8 C9 C10 N2 -1.9(10) . . . . ?
C10 N2 C6 C5 -179.0(5) . . . . ?
C10 N2 C6 C7 0.1(8) . . . . ?
C11 N3 C13 C14 -179.9(6) . . . . ?
C11 N3 C13 C18 1.6(9) . . . . ?
C11 C4 C5 N1 -176.7(5) . . . . ?
C11 C4 C5 C6 5.5(9) . . . . ?
C12 N4 C18 C13 -0.8(8) . . . . ?
C12 N4 C18 C17 179.6(6) . . . . ?
C12 C7 C8 C9 -178.0(6) . . . . ?
C13 N3 C11 C4 179.6(6) . . . . ?
C13 N3 C11 C12 -1.2(9) . . . . ?
C13 C14 C15 C16 1.2(11) . . . . ?
C14 C13 C18 N4 -179.2(6) . . . . ?
C14 C13 C18 C17 0.5(9) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C15 C16 C17 C18 0.4(10) . . . . ?
C16 C17 C18 N4 179.4(6) . . . . ?
C16 C17 C18 C13 -0.2(9) . . . . ?
C18 N4 C12 C7 -178.1(5) . . . . ?
C18 N4 C12 C11 1.2(9) . . . . ?
C18 C13 C14 C15 -1.0(10) . . . . ?
C19 C20 C21 C22 -0.8(10) . . . . ?
C20 C19 C24 C23 5.7(9) . . . . ?
C20 C19 C25 Eu1 -76.9(13) . . . . ?
C20 C19 C25 O1 -164.8(6) . . . . ?
C20 C19 C25 O2 10.3(8) . . . . ?
C20 C21 C22 C23 6.5(9) . . . . ?
C20 C21 C22 C26 -170.4(6) . . . . ?
C21 C22 C23 C24 -6.0(9) . . . . ?
C21 C22 C26 O3 152.8(6) . . . . ?
C21 C22 C26 O4 -27.3(8) . . . . ?
C22 C23 C24 C19 -0.1(9) . . . . ?
C23 C22 C26 O3 -24.0(8) . . . . ?
C23 C22 C26 O4 155.8(6) . . . . ?
C24 C19 C20 C21 -5.3(9) . . . . ?
C24 C19 C25 Eu1 97.0(12) . . . . ?
C24 C19 C25 O1 9.1(8) . . . . ?
C24 C19 C25 O2 -175.8(5) . . . . ?
C25 C19 C20 C21 168.6(6) . . . . ?
C25 C19 C24 C23 -168.2(5) . . . . ?
C26 C22 C23 C24 170.9(6) . . . . ?
C27 C28 C29 C30 179.6(5) . . . . ?
C28 C29 C30 C28 -0.2(10) . . . 2_566 ?
C30 C28 C29 C30 0.2(10) 2_566 . . . ?
C31A C32A C33A C34A 0.01(17) . . . . ?
C31A C44A C45A C34A 0.0(2) . . . . ?
C31A C44A C45A C46A 179.99(13) . . . . ?
C32A C31A C44A C43A 179.99(10) . . . . ?
C32A C31A C44A C45A 0.00(16) . . . . ?
C32A C33A C34A C35A 179.99(13) . . . . ?
C32A C33A C34A C45A 0.0(2) . . . . ?
C33A C34A C35A C36A 179.99(13) . . . . ?
C33A C34A C45A C44A 0.0(2) . . . . ?
C33A C34A C45A C46A -179.99(15) . . . . ?
C34A C35A C36A C37A 0.00(18) . . . . ?
C34A C45A C46A C37A 0.0(2) . . . . ?
C34A C45A C46A C41A 180.00(15) . . . . ?
C35A C34A C45A C44A 180.00(15) . . . . ?
C35A C34A C45A C46A 0.0(2) . . . . ?
C35A C36A C37A C38A -179.99(13) . . . . ?
C35A C36A C37A C46A -0.01(18) . . . . ?
C36A C37A C38A C39A -179.99(13) . . . . ?
C36A C37A C46A C41A 180.00(13) . . . . ?
C36A C37A C46A C45A 0.0(2) . . . . ?
C37A C38A C39A C40A 0.0(2) . . . . ?
C38A C37A C46A C41A 0.0(2) . . . . ?
C38A C37A C46A C45A 180.00(15) . . . . ?
C38A C39A C40A C41A 0.0(2) . . . . ?
C39A C40A C41A C42A -179.99(15) . . . . ?
C39A C40A C41A C46A 0.0(2) . . . . ?
C40A C41A C42A C43A 179.99(15) . . . . ?
C40A C41A C46A C37A 0.0(2) . . . . ?
C40A C41A C46A C45A 179.99(15) . . . . ?
C41A C42A C43A C44A 0.0(2) . . . . ?
C42A C41A C46A C37A -179.99(15) . . . . ?
C42A C41A C46A C45A 0.0(2) . . . . ?
C42A C43A C44A C31A 179.99(13) . . . . ?
C42A C43A C44A C45A 0.0(2) . . . . ?
C43A C44A C45A C34A -179.98(15) . . . . ?
C43A C44A C45A C46A 0.0(2) . . . . ?
C44A C31A C32A C33A -0.01(11) . . . . ?
C44A C45A C46A C37A 180.00(15) . . . . ?
C44A C45A C46A C41A 0.0(2) . . . . ?
C45A C34A C35A C36A 0.0(2) . . . . ?
C46A C37A C38A C39A 0.0(2) . . . . ?
C46A C41A C42A C43A 0.0(2) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C31 C44 C45 C34 0.4(17) . . . . ?
C31 C44 C45 C46 -179.9(9) . . . . ?
C32 C31 C44 C43 180.0(8) . . . . ?
C32 C31 C44 C45 -0.1(13) . . . . ?
C32 C33 C34 C35 179.8(8) . . . . ?
C32 C33 C34 C45 0.7(13) . . . . ?
C33 C34 C35 C36 -179.2(10) . . . . ?
C33 C34 C45 C44 -0.7(17) . . . . ?
C33 C34 C45 C46 179.6(9) . . . . ?
C34 C35 C36 C37 -0.3(18) . . . . ?
C34 C45 C46 C37 -0.5(17) . . . . ?
C34 C45 C46 C41 179.9(12) . . . . ?
C35 C34 C45 C44 -179.8(11) . . . . ?
C35 C34 C45 C46 0.5(18) . . . . ?
C35 C36 C37 C38 -179.4(11) . . . . ?
C35 C36 C37 C46 0.3(18) . . . . ?
C36 C37 C38 C39 179.9(11) . . . . ?
C36 C37 C46 C41 179.6(11) . . . . ?
C36 C37 C46 C45 0.1(17) . . . . ?
C37 C38 C39 C40 0.2(18) . . . . ?
C38 C37 C46 C41 -0.6(18) . . . . ?
C38 C37 C46 C45 179.8(11) . . . . ?
C38 C39 C40 C41 -0.2(18) . . . . ?
C39 C40 C41 C42 -179.8(11) . . . . ?
C39 C40 C41 C46 -0.3(18) . . . . ?
C40 C41 C42 C43 179.6(11) . . . . ?
C40 C41 C46 C37 0.7(18) . . . . ?
C40 C41 C46 C45 -179.7(11) . . . . ?
C41 C42 C43 C44 0.1(18) . . . . ?
C42 C41 C46 C37 -179.9(11) . . . . ?
C42 C41 C46 C45 -0.3(17) . . . . ?
C42 C43 C44 C31 179.7(10) . . . . ?
C42 C43 C44 C45 -0.2(18) . . . . ?
C43 C44 C45 C34 -179.7(11) . . . . ?
C43 C44 C45 C46 0.0(17) . . . . ?
C44 C31 C32 C33 0.1(6) . . . . ?
C44 C45 C46 C37 179.8(12) . . . . ?
C44 C45 C46 C41 0.2(17) . . . . ?
C45 C34 C35 C36 -0.1(18) . . . . ?
C46 C37 C38 C39 0.1(18) . . . . ?
C46 C41 C42 C43 0.1(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZU-500(Sm)-Pyrene
_database_code_depnum_ccdc_archive 'CCDC 2442526'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2025-07-06 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_audit_creation_date             2025-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 N4 O7 Sm, 0.5(C16 H10)'
_chemical_formula_sum            'C38 H23 N4 O7 Sm'
_chemical_formula_weight         797.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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                   9.6604(6)
_cell_length_b                   10.2260(6)
_cell_length_c                   16.1551(10)
_cell_angle_alpha                108.412(2)
_cell_angle_beta                 96.312(2)
_cell_angle_gamma                95.045(2)
_cell_volume                     1492.26(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8054
_cell_measurement_temperature    196(2)
_cell_measurement_theta_max      27.474
_cell_measurement_theta_min      2.354
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.8582.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13842
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.139
_diffrn_ambient_temperature      196(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5961
_reflns_number_total             6806
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         6806
_refine_ls_number_restraints     1112
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      0.960
_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)+(0.0538P)²+2.5410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1144
_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
 C32-C31 = C33-C32 = C34-C33 = C35-C34 = C36-C35 = C37-C36 = C38-C37 = C39-C38
 = C40-C39 = C41-C40 = C46-C41 = C46-C37 = C46-C45 = C45-C34 = C45-C44 = C44-
 C31 = C44-C43 = C43-C42 = C42-C41
 1.395 with sigma of 0.01
 C45-C33 \\sim C33-C31 \\sim C34-C32 \\sim C44-C32 \\sim C45-C31 \\sim C44-C34
 with sigma of 0.01
 C45-C35 \\sim C37-C35 \\sim C36-C34 \\sim C46-C36 \\sim C45-C37 \\sim C46-C34
 with sigma of 0.01
 C41-C37 \\sim C39-C37 \\sim C46-C38 \\sim C40-C38 \\sim C41-C39 \\sim C46-C40
 with sigma of 0.01
 C46-C44 \\sim C45-C41 \\sim C46-C42 \\sim C43-C41 \\sim C44-C42 \\sim C45-C43
 with sigma of 0.01
3. Restrained planarity
 C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46
 with sigma of 0.02
 C36A, C31A, C32A, C44A, C33A, C43A, C45A, C34A, C42A, C46A, C35A, C41A, C37A,
 C40A, C38A, C39A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim
C45A \\sim C46A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Same fragment restrains
{C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A,
C44A, C45A, C46A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46}
6. Others
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=0.5*(1-FVAR(2))
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(C45)=Sof(C46)=0.5*FVAR(2)
7.a Rotating group:
 O7(H7A,H7B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30),
  C31A(H31A), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A), C38A(H38A),
 C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Sm1 Sm 0.76155(2) 0.07050(2) 0.11112(2) 0.01303(9) Uani 1 1 d . . . . .
O1 O 0.6151(4) 0.1937(4) 0.0449(2) 0.0219(8) Uani 1 1 d . . . . .
O2 O 0.4043(4) 0.1270(3) -0.0367(2) 0.0212(7) Uani 1 1 d . . . . .
O3 O 0.9350(4) 0.2435(4) 0.1165(3) 0.0243(8) Uani 1 1 d . . . . .
O4 O 1.1507(4) 0.2873(4) 0.0860(3) 0.0288(9) Uani 1 1 d . . . . .
O5 O 0.7986(4) 0.9097(4) 0.1991(2) 0.0222(8) Uani 1 1 d . . . . .
O6 O 0.9747(3) 0.9594(3) 0.1342(2) 0.0194(7) Uani 1 1 d . . . . .
O7 O 0.8309(3) -0.0191(4) -0.0321(2) 0.0184(7) Uani 1 1 d . . . . .
H7A H 0.900951 0.009883 -0.056501 0.028 Uiso 1 1 d R U . . .
H7B H 0.838024 -0.109485 -0.045263 0.028 Uiso 1 1 d R U . . .
N1 N 0.5695(4) 0.1281(4) 0.2121(3) 0.0160(8) Uani 1 1 d . . . . .
N2 N 0.8449(4) 0.2129(4) 0.2780(3) 0.0206(9) Uani 1 1 d . . . . .
N3 N 0.4395(4) 0.3285(4) 0.5000(3) 0.0198(9) Uani 1 1 d . . . . .
N4 N 0.7275(4) 0.4068(5) 0.5692(3) 0.0216(9) Uani 1 1 d . . . . .
C1 C 0.4340(5) 0.0828(6) 0.1780(3) 0.0208(10) Uani 1 1 d . . . . .
H1 H 0.410528 0.035742 0.116351 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3267(5) 0.1025(6) 0.2300(4) 0.0249(11) Uani 1 1 d . . . . .
H2 H 0.231813 0.068845 0.204038 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3590(5) 0.1703(5) 0.3180(3) 0.0213(10) Uani 1 1 d . . . . .
H3 H 0.286979 0.183028 0.354324 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4989(5) 0.2215(5) 0.3551(3) 0.0181(10) Uani 1 1 d . . . . .
C5 C 0.6019(5) 0.1952(5) 0.2997(3) 0.0164(9) Uani 1 1 d . . . . .
C6 C 0.7499(5) 0.2390(5) 0.3353(3) 0.0151(9) Uani 1 1 d . . . . .
C7 C 0.7906(5) 0.3041(5) 0.4262(3) 0.0199(10) Uani 1 1 d . . . . .
C8 C 0.9344(5) 0.3350(6) 0.4590(4) 0.0243(11) Uani 1 1 d . . . . .
H8 H 0.965462 0.375129 0.520583 0.029 Uiso 1 1 calc R U . . .
C9 C 1.0298(5) 0.3059(6) 0.4003(4) 0.0273(11) Uani 1 1 d . . . . .
H9 H 1.127792 0.325855 0.420794 0.033 Uiso 1 1 calc R U . . .
C10 C 0.9806(5) 0.2471(6) 0.3106(4) 0.0261(11) Uani 1 1 d . . . . .
H10 H 1.047259 0.230414 0.270604 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6844(5) 0.3373(5) 0.4850(3) 0.0183(10) Uani 1 1 d . . . . .
C12 C 0.5390(5) 0.2975(5) 0.4493(3) 0.0187(10) Uani 1 1 d . . . . .
C13 C 0.4811(5) 0.3970(5) 0.5866(3) 0.0198(10) Uani 1 1 d . . . . .
C14 C 0.3805(6) 0.4323(6) 0.6451(4) 0.0254(11) Uani 1 1 d . . . . .
H14 H 0.283060 0.407341 0.623343 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4240(6) 0.5022(6) 0.7327(4) 0.0276(12) Uani 1 1 d . . . . .
H15 H 0.355812 0.525088 0.771236 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5674(6) 0.5412(6) 0.7672(4) 0.0307(12) Uani 1 1 d . . . . .
H16 H 0.595069 0.589704 0.828347 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6662(6) 0.5091(6) 0.7127(4) 0.0275(11) Uani 1 1 d . . . . .
H17 H 0.762946 0.535548 0.736138 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6267(5) 0.4368(5) 0.6215(3) 0.0221(10) Uani 1 1 d . . . . .
C19 C 1.0227(5) 0.4764(5) 0.1383(3) 0.0180(10) Uani 1 1 d . . . . .
C20 C 0.9264(5) 0.5293(5) 0.1940(3) 0.0211(10) Uani 1 1 d . . . . .
H20 H 0.880242 0.472375 0.221769 0.025 Uiso 1 1 calc R U . . .
C21 C 0.8974(5) 0.6644(5) 0.2091(4) 0.0212(10) Uani 1 1 d . . . . .
H21 H 0.833298 0.700798 0.248399 0.025 Uiso 1 1 calc R U . . .
C22 C 0.9623(5) 0.7467(5) 0.1668(3) 0.0179(9) Uani 1 1 d . . . . .
C23 C 1.0667(5) 0.6966(5) 0.1157(3) 0.0197(10) Uani 1 1 d . . . . .
H23 H 1.117097 0.754856 0.090561 0.024 Uiso 1 1 calc R U . . .
C24 C 1.0958(5) 0.5619(5) 0.1019(4) 0.0228(11) Uani 1 1 d . . . . .
H24 H 1.166447 0.527911 0.067317 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0397(5) 0.3235(5) 0.1116(3) 0.0180(9) Uani 1 1 d . . . . .
C26 C 0.9104(5) 0.8805(5) 0.1683(3) 0.0169(9) Uani 1 1 d . . . . .
C27 C 0.5074(5) 0.2163(5) 0.0029(3) 0.0158(9) Uani 1 1 d . . . . .
C28 C 0.5043(5) 0.3639(5) 0.0007(3) 0.0169(9) Uani 1 1 d . . . . .
C29 C 0.6213(5) 0.4622(5) 0.0356(3) 0.0198(10) Uani 1 1 d . . . . .
H29 H 0.704571 0.437253 0.060386 0.024 Uiso 1 1 calc R U . . .
C30 C 0.6180(5) 0.5985(5) 0.0348(4) 0.0219(10) Uani 1 1 d . . . . .
H30 H 0.699163 0.665321 0.058533 0.026 Uiso 1 1 calc R U . . .
C31A C 0.2035(18) 0.0005(6) 0.5345(7) 0.039(4) Uani 0.231(3) 1 d D U P A -2
H31A H 0.149542 0.031810 0.580982 0.046 Uiso 0.231(3) 1 calc R U P A -2
C32A C 0.1355(18) -0.0721(7) 0.4486(7) 0.042(4) Uani 0.231(3) 1 d D U P A -2
H32A H 0.035849 -0.089836 0.437131 0.051 Uiso 0.231(3) 1 calc R U P A -2
C33A C 0.2148(18) -0.1185(8) 0.3800(8) 0.041(3) Uani 0.231(3) 1 d D U P A -2
H33A H 0.169072 -0.167651 0.321767 0.049 Uiso 0.231(3) 1 calc R U P A -2
C34A C 0.3617(17) -0.0921(8) 0.3973(8) 0.034(3) Uani 0.231(3) 1 d D U P A -2
C35A C 0.4404(19) -0.1391(11) 0.3277(8) 0.036(3) Uani 0.231(3) 1 d D U P A -2
H35A H 0.394061 -0.188243 0.269656 0.044 Uiso 0.231(3) 1 calc R U P A -2
C36A C 0.5864(19) -0.1133(11) 0.3444(9) 0.036(3) Uani 0.231(3) 1 d D U P A -2
H36A H 0.639860 -0.144840 0.297690 0.043 Uiso 0.231(3) 1 calc R U P A -2
C37A C 0.6546(17) -0.0409(10) 0.4299(8) 0.031(3) Uani 0.231(3) 1 d D U P A -2
C38A C 0.8006(18) -0.0165(13) 0.4449(10) 0.037(3) Uani 0.231(3) 1 d D U P A -2
H38A H 0.852608 -0.048702 0.397457 0.045 Uiso 0.231(3) 1 calc R U P A -2
C39A C 0.8709(18) 0.0560(14) 0.5302(11) 0.039(3) Uani 0.231(3) 1 d D U P A -2
H39A H 0.970597 0.072874 0.540671 0.047 Uiso 0.231(3) 1 calc R U P A -2
C40A C 0.7940(18) 0.1030(13) 0.5996(10) 0.038(3) Uani 0.231(3) 1 d D U P A -2
H40A H 0.841723 0.152008 0.657266 0.046 Uiso 0.231(3) 1 calc R U P A -2
C41A C 0.6471(17) 0.0786(11) 0.5848(8) 0.033(3) Uani 0.231(3) 1 d D U P A -2
C42A C 0.5669(18) 0.1258(11) 0.6548(8) 0.036(3) Uani 0.231(3) 1 d D U P A -2
H42A H 0.613105 0.174973 0.712826 0.043 Uiso 0.231(3) 1 calc R U P A -2
C43A C 0.4208(18) 0.1002(10) 0.6383(8) 0.035(3) Uani 0.231(3) 1 d D U P A -2
H43A H 0.368044 0.132036 0.685373 0.042 Uiso 0.231(3) 1 calc R U P A -2
C44A C 0.3500(17) 0.0270(7) 0.5521(7) 0.034(3) Uani 0.231(3) 1 d D U P A -2
C45A C 0.4297(16) -0.0199(7) 0.4826(7) 0.031(3) Uani 0.231(3) 1 d D U P A -2
C46A C 0.5769(16) 0.0060(9) 0.4993(7) 0.030(2) Uani 0.231(3) 1 d D U P A -2
C31 C 0.2953(19) -0.1428(14) 0.3422(10) 0.039(3) Uani 0.269(3) 1 d D U P A -1
H31 H 0.197924 -0.169066 0.320798 0.047 Uiso 0.269(3) 1 calc R U P A -1
C32 C 0.394(2) -0.1767(13) 0.2839(9) 0.039(3) Uani 0.269(3) 1 d D U P A -1
H32 H 0.363586 -0.225960 0.223120 0.046 Uiso 0.269(3) 1 calc R U P A -1
C33 C 0.537(2) -0.1376(14) 0.3156(9) 0.032(3) Uani 0.269(3) 1 d D U P A -1
H33 H 0.604293 -0.160750 0.276186 0.039 Uiso 0.269(3) 1 calc R U P A -1
C34 C 0.5826(18) -0.0644(16) 0.4050(9) 0.033(3) Uani 0.269(3) 1 d D U P A -1
C35 C 0.7267(18) -0.0267(17) 0.4365(10) 0.034(3) Uani 0.269(3) 1 d D U P A -1
H35 H 0.793537 -0.050384 0.397062 0.041 Uiso 0.269(3) 1 calc R U P A -1
C36 C 0.7717(18) 0.0457(18) 0.5258(10) 0.036(3) Uani 0.269(3) 1 d D U P A -1
H36 H 0.869257 0.071141 0.547045 0.044 Uiso 0.269(3) 1 calc R U P A -1
C37 C 0.6733(18) 0.0808(17) 0.5840(9) 0.033(3) Uani 0.269(3) 1 d D U P A -1
C38 C 0.7202(19) 0.1529(18) 0.6727(10) 0.038(3) Uani 0.269(3) 1 d D U P A -1
H38 H 0.817941 0.178381 0.693123 0.045 Uiso 0.269(3) 1 calc R U P A -1
C39 C 0.6231(19) 0.1879(18) 0.7322(9) 0.035(3) Uani 0.269(3) 1 d D U P A -1
H39 H 0.654729 0.238215 0.792679 0.042 Uiso 0.269(3) 1 calc R U P A -1
C40 C 0.4801(19) 0.1483(17) 0.7018(9) 0.031(3) Uani 0.269(3) 1 d D U P A -1
H40 H 0.414277 0.170912 0.742050 0.037 Uiso 0.269(3) 1 calc R U P A -1
C41 C 0.4321(17) 0.0758(17) 0.6126(9) 0.033(3) Uani 0.269(3) 1 d D U P A -1
C42 C 0.2866(18) 0.0374(18) 0.5807(10) 0.038(3) Uani 0.269(3) 1 d D U P A -1
H42 H 0.219887 0.061015 0.620214 0.046 Uiso 0.269(3) 1 calc R U P A -1
C43 C 0.2412(18) -0.0347(17) 0.4916(10) 0.038(3) Uani 0.269(3) 1 d D U P A -1
H43 H 0.143517 -0.060029 0.470795 0.046 Uiso 0.269(3) 1 calc R U P A -1
C44 C 0.3395(18) -0.0707(16) 0.4318(9) 0.035(3) Uani 0.269(3) 1 d D U P A -1
C45 C 0.4843(17) -0.0315(16) 0.4635(8) 0.029(3) Uani 0.269(3) 1 d D U P A -1
C46 C 0.5297(17) 0.0423(16) 0.5530(9) 0.031(2) Uani 0.269(3) 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.360(3) . ?
Sm1 O2 2.359(4) 2_655 ?
Sm1 O3 2.301(3) . ?
Sm1 O5 2.514(3) 1_545 ?
Sm1 O6 2.486(3) 1_545 ?
Sm1 O7 2.398(3) . ?
Sm1 N1 2.588(4) . ?
Sm1 N2 2.621(4) . ?
Sm1 C26 2.834(4) 1_545 ?
O1 C27 1.258(6) . ?
O2 C27 1.251(6) . ?
O3 C25 1.269(6) . ?
O4 C25 1.236(6) . ?
O5 C26 1.259(5) . ?
O6 C26 1.268(5) . ?
O7 H7A 0.8937 . ?
O7 H7B 0.8914 . ?
N1 C1 1.344(6) . ?
N1 C5 1.350(6) . ?
N2 C6 1.359(5) . ?
N2 C10 1.330(7) . ?
N3 C12 1.325(6) . ?
N3 C13 1.348(7) . ?
N4 C11 1.319(7) . ?
N4 C18 1.351(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(7) . ?
C4 C5 1.399(6) . ?
C4 C12 1.463(7) . ?
C5 C6 1.456(6) . ?
C6 C7 1.400(7) . ?
C7 C8 1.402(7) . ?
C7 C11 1.464(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.429(7) . ?
C13 C14 1.420(6) . ?
C13 C18 1.429(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.361(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.415(8) . ?
C19 C20 1.389(6) . ?
C19 C24 1.384(6) . ?
C19 C25 1.514(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(6) . ?
C22 C23 1.403(6) . ?
C22 C26 1.492(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(6) . ?
C24 H24 0.9500 . ?
C27 C28 1.524(6) . ?
C28 C29 1.382(7) . ?
C28 C30 1.394(6) 2_665 ?
C29 H29 0.9500 . ?
C29 C30 1.401(6) . ?
C30 H30 0.9500 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.404(9) . ?
C31A C44A 1.397(10) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.400(10) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.401(10) . ?
C34A C35A 1.408(10) . ?
C34A C45A 1.396(9) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.392(10) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.399(10) . ?
C37A C38A 1.391(10) . ?
C37A C46A 1.400(9) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.404(11) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.394(11) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.399(10) . ?
C41A C42A 1.423(10) . ?
C41A C46A 1.407(9) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.393(10) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.418(10) . ?
C44A C45A 1.413(9) . ?
C45A C46A 1.403(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(8) . ?
C31 C44 1.398(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(8) . ?
C34 C35 1.405(8) . ?
C34 C45 1.399(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.400(8) . ?
C37 C38 1.391(8) . ?
C37 C46 1.400(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.403(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(8) . ?
C41 C42 1.418(8) . ?
C41 C46 1.407(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.418(8) . ?
C44 C45 1.411(7) . ?
C45 C46 1.403(6) . ?

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 Sm1 O5 151.28(11) . 1_545 ?
O1 Sm1 O6 155.70(11) . 1_545 ?
O1 Sm1 O7 84.77(11) . . ?
O1 Sm1 N1 75.94(12) . . ?
O1 Sm1 N2 110.47(12) . . ?
O1 Sm1 C26 169.98(14) . 1_545 ?
O2 Sm1 O1 86.35(12) 2_655 . ?
O2 Sm1 O5 75.85(12) 2_655 1_545 ?
O2 Sm1 O6 100.84(11) 2_655 1_545 ?
O2 Sm1 O7 75.61(12) 2_655 . ?
O2 Sm1 N1 81.71(12) 2_655 . ?
O2 Sm1 N2 133.69(12) 2_655 . ?
O2 Sm1 C26 84.02(13) 2_655 1_545 ?
O3 Sm1 O1 83.91(12) . . ?
O3 Sm1 O2 153.33(13) . 2_655 ?
O3 Sm1 O5 121.41(12) . 1_545 ?
O3 Sm1 O6 79.39(11) . 1_545 ?
O3 Sm1 O7 78.81(13) . . ?
O3 Sm1 N1 119.51(13) . . ?
O3 Sm1 N2 72.94(13) . . ?
O3 Sm1 C26 103.61(13) . 1_545 ?
O5 Sm1 N1 79.28(11) 1_545 . ?
O5 Sm1 N2 69.48(13) 1_545 . ?
O5 Sm1 C26 26.37(12) 1_545 1_545 ?
O6 Sm1 O5 52.14(10) 1_545 1_545 ?
O6 Sm1 N1 127.84(11) 1_545 . ?
O6 Sm1 N2 81.35(12) 1_545 . ?
O6 Sm1 C26 26.57(12) 1_545 1_545 ?
O7 Sm1 O5 111.63(11) . 1_545 ?
O7 Sm1 O6 74.80(11) . 1_545 ?
O7 Sm1 N1 151.03(12) . . ?
O7 Sm1 N2 145.82(12) . . ?
O7 Sm1 C26 90.16(12) . 1_545 ?
N1 Sm1 N2 62.72(12) . . ?
N1 Sm1 C26 105.29(12) . 1_545 ?
N2 Sm1 C26 78.41(13) . 1_545 ?
C27 O1 Sm1 158.1(3) . . ?
C27 O2 Sm1 169.7(3) . 2_655 ?
C25 O3 Sm1 170.9(3) . . ?
C26 O5 Sm1 91.1(3) . 1_565 ?
C26 O6 Sm1 92.2(3) . 1_565 ?
Sm1 O7 H7A 132.1 . . ?
Sm1 O7 H7B 110.3 . . ?
H7A O7 H7B 102.1 . . ?
C1 N1 Sm1 119.5(3) . . ?
C1 N1 C5 118.5(4) . . ?
C5 N1 Sm1 121.9(3) . . ?
C6 N2 Sm1 120.0(3) . . ?
C10 N2 Sm1 121.4(3) . . ?
C10 N2 C6 118.1(4) . . ?
C12 N3 C13 117.3(4) . . ?
C11 N4 C18 116.5(4) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(5) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C12 121.9(4) . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 C12 120.1(4) . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 C6 117.4(4) . . ?
C4 C5 C6 120.5(4) . . ?
N2 C6 C5 117.8(4) . . ?
N2 C6 C7 122.1(4) . . ?
C7 C6 C5 120.1(4) . . ?
C6 C7 C8 118.6(4) . . ?
C6 C7 C11 120.2(4) . . ?
C8 C7 C11 121.2(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(5) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 123.3(5) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N4 C11 C7 118.1(4) . . ?
N4 C11 C12 122.5(4) . . ?
C12 C11 C7 119.4(4) . . ?
N3 C12 C4 119.2(4) . . ?
N3 C12 C11 121.3(5) . . ?
C11 C12 C4 119.5(4) . . ?
N3 C13 C14 120.5(5) . . ?
N3 C13 C18 121.0(4) . . ?
C14 C13 C18 118.5(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.7(5) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
N4 C18 C13 121.4(5) . . ?
N4 C18 C17 119.3(5) . . ?
C17 C18 C13 119.4(4) . . ?
C20 C19 C25 120.4(4) . . ?
C24 C19 C20 119.7(4) . . ?
C24 C19 C25 119.7(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 C26 119.8(4) . . ?
C23 C22 C26 120.4(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
O3 C25 C19 115.5(4) . . ?
O4 C25 O3 126.1(4) . . ?
O4 C25 C19 118.4(4) . . ?
O5 C26 Sm1 62.5(2) . 1_565 ?
O5 C26 O6 120.8(4) . . ?
O5 C26 C22 119.3(4) . . ?
O6 C26 Sm1 61.2(2) . 1_565 ?
O6 C26 C22 119.8(4) . . ?
C22 C26 Sm1 159.2(3) . 1_565 ?
O1 C27 C28 116.7(4) . . ?
O2 C27 O1 124.9(4) . . ?
O2 C27 C28 118.4(4) . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 C30 119.5(4) . 2_665 ?
C30 C28 C27 120.1(4) 2_665 . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C30 C29 120.0(5) 2_665 . ?
C28 C30 H30 120.0 2_665 . ?
C29 C30 H30 120.0 . . ?
C32A C31A H31A 119.7 . . ?
C44A C31A H31A 119.7 . . ?
C44A C31A C32A 120.5(6) . . ?
C31A C32A H32A 120.1 . . ?
C33A C32A C31A 119.9(6) . . ?
C33A C32A H32A 120.1 . . ?
C32A C33A H33A 120.1 . . ?
C32A C33A C34A 119.8(6) . . ?
C34A C33A H33A 120.1 . . ?
C33A C34A C35A 119.3(7) . . ?
C45A C34A C33A 120.4(6) . . ?
C45A C34A C35A 120.2(6) . . ?
C34A C35A H35A 120.2 . . ?
C36A C35A C34A 119.6(6) . . ?
C36A C35A H35A 120.2 . . ?
C35A C36A H36A 119.9 . . ?
C35A C36A C37A 120.2(6) . . ?
C37A C36A H36A 119.9 . . ?
C36A C37A C46A 120.4(6) . . ?
C38A C37A C36A 119.1(7) . . ?
C38A C37A C46A 120.6(6) . . ?
C37A C38A H38A 120.1 . . ?
C37A C38A C39A 119.9(6) . . ?
C39A C38A H38A 120.1 . . ?
C38A C39A H39A 120.1 . . ?
C40A C39A C38A 119.8(6) . . ?
C40A C39A H39A 120.1 . . ?
C39A C40A H40A 119.7 . . ?
C39A C40A C41A 120.5(6) . . ?
C41A C40A H40A 119.7 . . ?
C40A C41A C42A 121.3(7) . . ?
C40A C41A C46A 119.6(6) . . ?
C46A C41A C42A 119.1(5) . . ?
C41A C42A H42A 119.9 . . ?
C43A C42A C41A 120.2(6) . . ?
C43A C42A H42A 119.9 . . ?
C42A C43A H43A 119.6 . . ?
C42A C43A C44A 120.7(6) . . ?
C44A C43A H43A 119.6 . . ?
C31A C44A C43A 121.4(7) . . ?
C31A C44A C45A 119.5(6) . . ?
C45A C44A C43A 119.1(5) . . ?
C34A C45A C44A 119.9(5) . . ?
C34A C45A C46A 120.0(5) . . ?
C46A C45A C44A 120.1(5) . . ?
C37A C46A C41A 119.7(5) . . ?
C37A C46A C45A 119.6(5) . . ?
C45A C46A C41A 120.8(5) . . ?
C32 C31 H31 119.8 . . ?
C44 C31 H31 119.8 . . ?
C44 C31 C32 120.4(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 120.0(6) . . ?
C45 C34 C33 120.0(5) . . ?
C45 C34 C35 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(5) . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.3(6) . . ?
C38 C37 C46 120.6(5) . . ?
C46 C37 C36 120.1(5) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(6) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(6) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 121.2(6) . . ?
C40 C41 C46 119.6(5) . . ?
C46 C41 C42 119.2(5) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.5(5) . . ?
C44 C43 H43 119.7 . . ?
C31 C44 C43 121.1(6) . . ?
C31 C44 C45 119.7(5) . . ?
C45 C44 C43 119.2(5) . . ?
C34 C45 C44 119.9(4) . . ?
C34 C45 C46 119.9(4) . . ?
C46 C45 C44 120.2(4) . . ?
C37 C46 C41 119.5(4) . . ?
C37 C46 C45 119.9(4) . . ?
C45 C46 C41 120.6(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O6 0.89 1.91 2.782(4) 166.1 2_765 yes
O7 H7B O4 0.89 1.75 2.631(5) 172.2 2_755 yes

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
Sm1 O1 C27 O2 -8.0(12) . . . . ?
Sm1 O1 C27 C28 172.3(6) . . . . ?
Sm1 O2 C27 O1 -21(2) 2_655 . . . ?
Sm1 O2 C27 C28 158.8(15) 2_655 . . . ?
Sm1 O5 C26 O6 19.6(5) 1_565 . . . ?
Sm1 O5 C26 C22 -156.4(4) 1_565 . . . ?
Sm1 O6 C26 O5 -19.9(5) 1_565 . . . ?
Sm1 O6 C26 C22 156.2(4) 1_565 . . . ?
Sm1 N1 C1 C2 175.7(4) . . . . ?
Sm1 N1 C5 C4 -177.3(3) . . . . ?
Sm1 N1 C5 C6 2.2(5) . . . . ?
Sm1 N2 C6 C5 -4.8(5) . . . . ?
Sm1 N2 C6 C7 174.4(3) . . . . ?
Sm1 N2 C10 C9 -171.1(4) . . . . ?
O1 C27 C28 C29 6.4(7) . . . . ?
O1 C27 C28 C30 -172.0(4) . . . 2_665 ?
O2 C27 C28 C29 -173.3(4) . . . . ?
O2 C27 C28 C30 8.2(7) . . . 2_665 ?
N1 C1 C2 C3 0.4(8) . . . . ?
N1 C5 C6 N2 1.8(6) . . . . ?
N1 C5 C6 C7 -177.4(4) . . . . ?
N2 C6 C7 C8 -4.1(7) . . . . ?
N2 C6 C7 C11 176.5(4) . . . . ?
N3 C13 C14 C15 -179.7(5) . . . . ?
N3 C13 C18 N4 -0.3(7) . . . . ?
N3 C13 C18 C17 179.7(5) . . . . ?
N4 C11 C12 N3 -0.2(7) . . . . ?
N4 C11 C12 C4 179.5(4) . . . . ?
C1 N1 C5 C4 -1.4(7) . . . . ?
C1 N1 C5 C6 178.0(4) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C2 C3 C4 C5 -2.6(7) . . . . ?
C2 C3 C4 C12 178.9(5) . . . . ?
C3 C4 C5 N1 2.8(7) . . . . ?
C3 C4 C5 C6 -176.6(4) . . . . ?
C3 C4 C12 N3 -5.5(7) . . . . ?
C3 C4 C12 C11 174.9(4) . . . . ?
C4 C5 C6 N2 -178.8(4) . . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?
C5 N1 C1 C2 -0.2(7) . . . . ?
C5 C4 C12 N3 176.1(4) . . . . ?
C5 C4 C12 C11 -3.6(6) . . . . ?
C5 C6 C7 C8 175.0(4) . . . . ?
C5 C6 C7 C11 -4.3(6) . . . . ?
C6 N2 C10 C9 1.0(8) . . . . ?
C6 C7 C8 C9 3.0(7) . . . . ?
C6 C7 C11 N4 -175.6(4) . . . . ?
C6 C7 C11 C12 2.6(7) . . . . ?
C7 C8 C9 C10 0.0(8) . . . . ?
C7 C11 C12 N3 -178.3(4) . . . . ?
C7 C11 C12 C4 1.3(6) . . . . ?
C8 C7 C11 N4 5.1(7) . . . . ?
C8 C7 C11 C12 -176.7(4) . . . . ?
C8 C9 C10 N2 -2.1(8) . . . . ?
C10 N2 C6 C5 -177.0(4) . . . . ?
C10 N2 C6 C7 2.1(7) . . . . ?
C11 N4 C18 C13 -1.1(7) . . . . ?
C11 N4 C18 C17 179.0(4) . . . . ?
C11 C7 C8 C9 -177.7(5) . . . . ?
C12 N3 C13 C14 -179.2(4) . . . . ?
C12 N3 C13 C18 1.4(6) . . . . ?
C12 C4 C5 N1 -178.6(4) . . . . ?
C12 C4 C5 C6 2.0(6) . . . . ?
C13 N3 C12 C4 179.2(4) . . . . ?
C13 N3 C12 C11 -1.2(6) . . . . ?
C13 C14 C15 C16 0.2(8) . . . . ?
C14 C13 C18 N4 -179.7(4) . . . . ?
C14 C13 C18 C17 0.3(7) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C16 C17 C18 N4 179.9(5) . . . . ?
C16 C17 C18 C13 -0.1(8) . . . . ?
C18 N4 C11 C7 179.5(4) . . . . ?
C18 N4 C11 C12 1.3(7) . . . . ?
C18 C13 C14 C15 -0.3(7) . . . . ?
C19 C20 C21 C22 1.6(8) . . . . ?
C20 C19 C24 C23 -4.5(8) . . . . ?
C20 C19 C25 O3 23.0(7) . . . . ?
C20 C19 C25 O4 -158.1(5) . . . . ?
C20 C21 C22 C23 -6.1(8) . . . . ?
C20 C21 C22 C26 167.5(5) . . . . ?
C21 C22 C23 C24 5.3(8) . . . . ?
C21 C22 C26 Sm1 -97.3(9) . . . 1_565 ?
C21 C22 C26 O5 -8.0(7) . . . . ?
C21 C22 C26 O6 175.8(5) . . . . ?
C22 C23 C24 C19 0.0(8) . . . . ?
C23 C22 C26 Sm1 76.2(11) . . . 1_565 ?
C23 C22 C26 O5 165.5(5) . . . . ?
C23 C22 C26 O6 -10.6(7) . . . . ?
C24 C19 C20 C21 3.7(8) . . . . ?
C24 C19 C25 O3 -152.1(5) . . . . ?
C24 C19 C25 O4 26.8(7) . . . . ?
C25 C19 C20 C21 -171.4(5) . . . . ?
C25 C19 C24 C23 170.7(5) . . . . ?
C26 C22 C23 C24 -168.3(5) . . . . ?
C27 C28 C29 C30 -179.0(4) . . . . ?
C28 C29 C30 C28 0.6(8) . . . 2_665 ?
C30 C28 C29 C30 -0.6(8) 2_665 . . . ?
C31A C32A C33A C34A 0.00(16) . . . . ?
C31A C44A C45A C34A 0.0(2) . . . . ?
C31A C44A C45A C46A 180.00(13) . . . . ?
C32A C31A C44A C43A -179.99(10) . . . . ?
C32A C31A C44A C45A 0.00(16) . . . . ?
C32A C33A C34A C35A -179.99(13) . . . . ?
C32A C33A C34A C45A 0.0(2) . . . . ?
C33A C34A C35A C36A 180.00(13) . . . . ?
C33A C34A C45A C44A 0.0(2) . . . . ?
C33A C34A C45A C46A 180.00(15) . . . . ?
C34A C35A C36A C37A -0.01(18) . . . . ?
C34A C45A C46A C37A 0.0(2) . . . . ?
C34A C45A C46A C41A 180.00(15) . . . . ?
C35A C34A C45A C44A 179.99(15) . . . . ?
C35A C34A C45A C46A 0.0(2) . . . . ?
C35A C36A C37A C38A 179.99(13) . . . . ?
C35A C36A C37A C46A 0.00(18) . . . . ?
C36A C37A C38A C39A 179.99(13) . . . . ?
C36A C37A C46A C41A 180.00(13) . . . . ?
C36A C37A C46A C45A 0.0(2) . . . . ?
C37A C38A C39A C40A 0.0(2) . . . . ?
C38A C37A C46A C41A 0.0(2) . . . . ?
C38A C37A C46A C45A -179.99(15) . . . . ?
C38A C39A C40A C41A 0.0(2) . . . . ?
C39A C40A C41A C42A 179.99(15) . . . . ?
C39A C40A C41A C46A 0.0(2) . . . . ?
C40A C41A C42A C43A -179.99(15) . . . . ?
C40A C41A C46A C37A 0.0(2) . . . . ?
C40A C41A C46A C45A 179.99(15) . . . . ?
C41A C42A C43A C44A 0.0(2) . . . . ?
C42A C41A C46A C37A -179.99(14) . . . . ?
C42A C41A C46A C45A 0.0(2) . . . . ?
C42A C43A C44A C31A -179.99(13) . . . . ?
C42A C43A C44A C45A 0.0(2) . . . . ?
C43A C44A C45A C34A 179.98(14) . . . . ?
C43A C44A C45A C46A 0.0(2) . . . . ?
C44A C31A C32A C33A 0.01(10) . . . . ?
C44A C45A C46A C37A 180.00(15) . . . . ?
C44A C45A C46A C41A 0.0(2) . . . . ?
C45A C34A C35A C36A 0.0(2) . . . . ?
C46A C37A C38A C39A 0.0(2) . . . . ?
C46A C41A C42A C43A 0.0(2) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C31 C44 C45 C34 0.3(16) . . . . ?
C31 C44 C45 C46 179.3(8) . . . . ?
C32 C31 C44 C43 179.5(8) . . . . ?
C32 C31 C44 C45 0.2(12) . . . . ?
C32 C33 C34 C35 179.4(7) . . . . ?
C32 C33 C34 C45 0.8(12) . . . . ?
C33 C34 C35 C36 -179.7(9) . . . . ?
C33 C34 C45 C44 -0.8(16) . . . . ?
C33 C34 C45 C46 -179.7(8) . . . . ?
C34 C35 C36 C37 -0.1(17) . . . . ?
C34 C45 C46 C37 -1.0(15) . . . . ?
C34 C45 C46 C41 -179.8(11) . . . . ?
C35 C34 C45 C44 -179.4(10) . . . . ?
C35 C34 C45 C46 1.6(16) . . . . ?
C35 C36 C37 C38 179.9(10) . . . . ?
C35 C36 C37 C46 0.7(17) . . . . ?
C36 C37 C38 C39 -179.5(10) . . . . ?
C36 C37 C46 C41 178.7(10) . . . . ?
C36 C37 C46 C45 -0.1(16) . . . . ?
C37 C38 C39 C40 0.9(16) . . . . ?
C38 C37 C46 C41 -0.6(16) . . . . ?
C38 C37 C46 C45 -179.4(10) . . . . ?
C38 C39 C40 C41 -0.8(16) . . . . ?
C39 C40 C41 C42 -178.8(10) . . . . ?
C39 C40 C41 C46 0.1(16) . . . . ?
C40 C41 C42 C43 180.0(10) . . . . ?
C40 C41 C46 C37 0.6(16) . . . . ?
C40 C41 C46 C45 179.4(10) . . . . ?
C41 C42 C43 C44 0.0(17) . . . . ?
C42 C41 C46 C37 179.5(10) . . . . ?
C42 C41 C46 C45 -1.7(15) . . . . ?
C42 C43 C44 C31 -179.9(9) . . . . ?
C42 C43 C44 C45 -0.5(16) . . . . ?
C43 C44 C45 C34 -179.0(10) . . . . ?
C43 C44 C45 C46 -0.1(15) . . . . ?
C44 C31 C32 C33 -0.2(5) . . . . ?
C44 C45 C46 C37 -180.0(11) . . . . ?
C44 C45 C46 C41 1.2(15) . . . . ?
C45 C34 C35 C36 -1.1(16) . . . . ?
C46 C37 C38 C39 -0.2(16) . . . . ?
C46 C41 C42 C43 1.1(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZU-500(Eu)-Pyrene(373K)
_database_code_depnum_ccdc_archive 'CCDC 2442523'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2025-07-06 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_audit_creation_date             2025-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Eu N4 O7, 0.5(C16 H10)'
_chemical_formula_sum            'C38 H23 Eu N4 O7'
_chemical_formula_weight         799.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.683(3)
_cell_length_b                   10.224(3)
_cell_length_c                   16.295(4)
_cell_angle_alpha                71.877(9)
_cell_angle_beta                 80.466(9)
_cell_angle_gamma                84.587(10)
_cell_volume                     1510.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4536
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0890 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.8482.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13825
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.793
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      373(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5359
_reflns_number_total             6988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         6988
_refine_ls_number_restraints     986
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      0.992
_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)+(0.0322P)²+3.0384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1098
_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
 C32-C31 = C33-C32 = C34-C33 = C35-C34 = C36-C35 = C37-C36 = C38-C37 = C39-C38
 = C40-C39 = C41-C40 = C46-C41 = C46-C37 = C46-C45 = C45-C34 = C45-C44 = C44-
 C31 = C44-C43 = C43-C42 = C42-C41
 1.395 with sigma of 0.01
 C45-C33 \\sim C33-C31 \\sim C34-C32 \\sim C44-C32 \\sim C45-C31 \\sim C44-C34
 with sigma of 0.01
 C45-C35 \\sim C37-C35 \\sim C36-C34 \\sim C46-C36 \\sim C45-C37 \\sim C46-C34
 with sigma of 0.01
 C41-C37 \\sim C39-C37 \\sim C46-C38 \\sim C40-C38 \\sim C41-C39 \\sim C46-C40
 with sigma of 0.01
 C46-C44 \\sim C45-C41 \\sim C46-C42 \\sim C43-C41 \\sim C44-C42 \\sim C45-C43
 with sigma of 0.01
3. Restrained planarity
 C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46
 with sigma of 0.02
 C36A, C31A, C32A, C44A, C33A, C43A, C45A, C34A, C42A, C46A, C35A, C41A, C37A,
 C40A, C38A, C39A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim
C45A \\sim C46A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Same fragment restrains
{C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A,
C44A, C45A, C46A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46}
6. Others
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=0.5*(1-FVAR(2))
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(C45)=Sof(C46)=0.5*FVAR(2)
7.a Rotating group:
 O7(H7A,H7B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30),
  C31A(H31A), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A), C38A(H38A),
 C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.75894(3) 0.54132(3) 0.89042(2) 0.02778(9) Uani 1 1 d . . . . .
O1 O 0.9319(5) 0.3756(5) 0.8840(3) 0.0470(12) Uani 1 1 d . . . . .
O2 O 1.1475(5) 0.3069(5) 0.9088(4) 0.0632(15) Uani 1 1 d . . . . .
O3 O 0.7925(5) -0.2123(4) 0.8085(3) 0.0476(12) Uani 1 1 d . . . . .
O4 O 0.9702(5) -0.3242(4) 0.8693(3) 0.0425(11) Uani 1 1 d . . . . .
O5 O 0.5941(5) 0.6604(4) 0.9668(3) 0.0435(11) Uani 1 1 d . . . . .
O6 O 0.3854(4) 0.6480(4) 1.0470(3) 0.0417(11) Uani 1 1 d . . . . .
O7 O 0.8290(4) 0.4852(5) 1.0324(3) 0.0381(10) Uani 1 1 d . . . . .
H7A H 0.846742 0.559061 1.041641 0.057 Uiso 1 1 d R U . . .
H7B H 0.907011 0.438970 1.032991 0.057 Uiso 1 1 d R U . . .
N1 N 0.8426(5) 0.5679(6) 0.7244(3) 0.0379(12) Uani 1 1 d . . . . .
N2 N 0.5704(5) 0.5856(5) 0.7895(3) 0.0359(12) Uani 1 1 d . . . . .
N3 N 0.7292(6) 0.6638(6) 0.4356(3) 0.0454(14) Uani 1 1 d . . . . .
N4 N 0.4408(5) 0.6713(6) 0.5041(3) 0.0406(13) Uani 1 1 d . . . . .
C1 C 0.9767(7) 0.5653(8) 0.6923(5) 0.0505(19) Uani 1 1 d . . . . .
H1 H 1.041854 0.542266 0.731063 0.061 Uiso 1 1 calc R U . . .
C2 C 1.0260(7) 0.5950(9) 0.6039(5) 0.057(2) Uani 1 1 d . . . . .
H2 H 1.121887 0.595200 0.584452 0.069 Uiso 1 1 calc R U . . .
C3 C 0.9334(7) 0.6237(8) 0.5462(4) 0.0483(18) Uani 1 1 d . . . . .
H3 H 0.964618 0.643087 0.486707 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7908(6) 0.6238(7) 0.5773(4) 0.0378(15) Uani 1 1 d . . . . .
C5 C 0.7494(6) 0.5982(6) 0.6673(4) 0.0330(13) Uani 1 1 d . . . . .
C6 C 0.6029(6) 0.6069(6) 0.7023(4) 0.0333(14) Uani 1 1 d . . . . .
C7 C 0.5000(6) 0.6349(7) 0.6465(4) 0.0358(14) Uani 1 1 d . . . . .
C8 C 0.3630(6) 0.6469(8) 0.6834(4) 0.0460(18) Uani 1 1 d . . . . .
H8 H 0.292568 0.668137 0.648194 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3285(7) 0.6282(8) 0.7709(4) 0.0472(18) Uani 1 1 d . . . . .
H9 H 0.235685 0.636651 0.795762 0.057 Uiso 1 1 calc R U . . .
C10 C 0.4358(7) 0.5962(7) 0.8217(4) 0.0456(17) Uani 1 1 d . . . . .
H10 H 0.412350 0.581272 0.881512 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5407(6) 0.6535(7) 0.5532(4) 0.0373(14) Uani 1 1 d . . . . .
C12 C 0.6841(7) 0.6492(7) 0.5191(4) 0.0390(15) Uani 1 1 d . . . . .
C13 C 0.6275(7) 0.6849(7) 0.3841(4) 0.0429(16) Uani 1 1 d . . . . .
C14 C 0.6682(8) 0.7025(8) 0.2934(4) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.762643 0.698402 0.270771 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5690(9) 0.7252(8) 0.2401(5) 0.060(2) Uani 1 1 d . . . . .
H15 H 0.596153 0.739295 0.180604 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4272(9) 0.7277(8) 0.2733(5) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.360789 0.741272 0.235934 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3841(8) 0.7107(8) 0.3597(5) 0.0530(19) Uani 1 1 d . . . . .
H17 H 0.288935 0.714215 0.380652 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4843(7) 0.6875(7) 0.4178(4) 0.0400(15) Uani 1 1 d . . . . .
C19 C 1.0173(6) 0.1657(6) 0.8627(4) 0.0334(13) Uani 1 1 d . . . . .
C20 C 1.0921(7) 0.0454(7) 0.8966(5) 0.0465(17) Uani 1 1 d . . . . .
H20 H 1.163850 0.045924 0.928019 0.056 Uiso 1 1 calc R U . . .
C21 C 1.0622(7) -0.0771(7) 0.8845(5) 0.0465(17) Uani 1 1 d . . . . .
H21 H 1.113261 -0.157901 0.908340 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9572(7) -0.0790(7) 0.8374(4) 0.0383(15) Uani 1 1 d . . . . .
C23 C 0.8924(8) 0.0440(7) 0.7961(5) 0.0493(18) Uani 1 1 d . . . . .
H23 H 0.828622 0.045532 0.758914 0.059 Uiso 1 1 calc R U . . .
C24 C 0.9211(7) 0.1656(7) 0.8093(5) 0.0483(18) Uani 1 1 d . . . . .
H24 H 0.875075 0.247689 0.781900 0.058 Uiso 1 1 calc R U . . .
C25 C 1.0354(7) 0.2919(6) 0.8874(4) 0.0362(14) Uani 1 1 d . . . . .
C26 C 0.9061(7) -0.2132(6) 0.8369(4) 0.0365(14) Uani 1 1 d . . . . .
C27 C 0.4928(6) 0.7117(6) 1.0055(4) 0.0313(13) Uani 1 1 d . . . . .
C28 C 0.4965(6) 0.8615(6) 1.0020(4) 0.0303(13) Uani 1 1 d . . . . .
C29 C 0.3801(7) 0.9291(7) 1.0322(5) 0.0468(18) Uani 1 1 d . . . . .
H29 H 0.297444 0.882764 1.054609 0.056 Uiso 1 1 calc R U . . .
C30 C 0.3830(7) 1.0661(7) 1.0299(5) 0.0508(19) Uani 1 1 d . . . . .
H30 H 0.302041 1.109668 1.050376 0.061 Uiso 1 1 calc R U . . .
C31A C 0.437(2) 0.9801(7) 0.512(2) 0.095(4) Uani 0.180(4) 1 d D U P A -2
H31A H 0.378352 0.985779 0.471340 0.114 Uiso 0.180(4) 1 calc R U P A -2
C32A C 0.381(2) 0.9668(7) 0.598(2) 0.095(4) Uani 0.180(4) 1 d D U P A -2
H32A H 0.284551 0.963541 0.615072 0.115 Uiso 0.180(4) 1 calc R U P A -2
C33A C 0.469(3) 0.9583(10) 0.6596(17) 0.092(4) Uani 0.180(4) 1 d D U P A -2
H33A H 0.431462 0.949347 0.717327 0.110 Uiso 0.180(4) 1 calc R U P A -2
C34A C 0.613(2) 0.9631(9) 0.6342(14) 0.094(5) Uani 0.180(4) 1 d D U P A -2
C35A C 0.701(3) 0.9546(14) 0.6955(14) 0.104(5) Uani 0.180(4) 1 d D U P A -2
H35A H 0.662857 0.945691 0.753122 0.124 Uiso 0.180(4) 1 calc R U P A -2
C36A C 0.845(3) 0.9594(15) 0.6710(16) 0.115(7) Uani 0.180(4) 1 d D U P A -2
H36A H 0.903986 0.953655 0.711976 0.138 Uiso 0.180(4) 1 calc R U P A -2
C37A C 0.902(2) 0.9728(13) 0.5838(16) 0.109(6) Uani 0.180(4) 1 d D U P A -2
C38A C 1.048(2) 0.9776(17) 0.560(2) 0.117(8) Uani 0.180(4) 1 d D U P A -2
H38A H 1.106190 0.971843 0.600626 0.141 Uiso 0.180(4) 1 calc R U P A -2
C39A C 1.104(2) 0.9910(19) 0.473(2) 0.121(8) Uani 0.180(4) 1 d D U P A -2
H39A H 1.200409 0.994228 0.455981 0.145 Uiso 0.180(4) 1 calc R U P A -2
C40A C 1.017(3) 0.9994(19) 0.412(2) 0.116(7) Uani 0.180(4) 1 d D U P A -2
H40A H 1.054965 1.008296 0.354649 0.139 Uiso 0.180(4) 1 calc R U P A -2
C41A C 0.872(3) 0.9947(15) 0.4361(15) 0.101(5) Uani 0.180(4) 1 d D U P A -2
C42A C 0.785(3) 1.0032(17) 0.3751(14) 0.100(5) Uani 0.180(4) 1 d D U P A -2
H42A H 0.823530 1.012131 0.317474 0.120 Uiso 0.180(4) 1 calc R U P A -2
C43A C 0.639(3) 0.9984(14) 0.3997(15) 0.100(4) Uani 0.180(4) 1 d D U P A -2
H43A H 0.580254 1.004133 0.358703 0.120 Uiso 0.180(4) 1 calc R U P A -2
C44A C 0.582(2) 0.9850(8) 0.4866(16) 0.096(4) Uani 0.180(4) 1 d D U P A -2
C45A C 0.670(2) 0.9765(7) 0.5479(14) 0.094(4) Uani 0.180(4) 1 d D U P A -2
C46A C 0.815(2) 0.9812(11) 0.5233(14) 0.099(5) Uani 0.180(4) 1 d D U P A -2
C31 C 0.2703(19) 0.9750(14) 0.6783(12) 0.097(5) Uani 0.320(4) 1 d D U P A -1
H31 H 0.176183 0.976818 0.702044 0.117 Uiso 0.320(4) 1 calc R U P A -1
C32 C 0.374(2) 0.9551(13) 0.7314(11) 0.096(5) Uani 0.320(4) 1 d D U P A -1
H32 H 0.348341 0.943637 0.790764 0.115 Uiso 0.320(4) 1 calc R U P A -1
C33 C 0.515(2) 0.9524(14) 0.6962(12) 0.091(5) Uani 0.320(4) 1 d D U P A -1
H33 H 0.583568 0.939540 0.731893 0.109 Uiso 0.320(4) 1 calc R U P A -1
C34 C 0.5526(16) 0.9689(18) 0.6076(11) 0.091(4) Uani 0.320(4) 1 d D U P A -1
C35 C 0.6939(16) 0.9670(19) 0.5725(13) 0.096(4) Uani 0.320(4) 1 d D U P A -1
H35 H 0.762268 0.954181 0.608497 0.115 Uiso 0.320(4) 1 calc R U P A -1
C36 C 0.7332(15) 0.984(2) 0.4838(13) 0.101(4) Uani 0.320(4) 1 d D U P A -1
H36 H 0.827453 0.983256 0.460298 0.122 Uiso 0.320(4) 1 calc R U P A -1
C37 C 0.6289(15) 1.0032(19) 0.4301(12) 0.099(4) Uani 0.320(4) 1 d D U P A -1
C38 C 0.6681(19) 1.020(2) 0.3410(12) 0.103(5) Uani 0.320(4) 1 d D U P A -1
H38 H 0.762283 1.017655 0.317499 0.124 Uiso 0.320(4) 1 calc R U P A -1
C39 C 0.564(2) 1.041(2) 0.2878(12) 0.098(5) Uani 0.320(4) 1 d D U P A -1
H39 H 0.589165 1.051147 0.228585 0.118 Uiso 0.320(4) 1 calc R U P A -1
C40 C 0.424(2) 1.0458(19) 0.3226(11) 0.088(6) Uani 0.320(4) 1 d D U P A -1
H40 H 0.355990 1.061596 0.286203 0.105 Uiso 0.320(4) 1 calc R U P A -1
C41 C 0.3844(16) 1.0274(18) 0.4112(11) 0.088(5) Uani 0.320(4) 1 d D U P A -1
C42 C 0.2434(17) 1.0284(18) 0.4462(13) 0.090(6) Uani 0.320(4) 1 d D U P A -1
H42 H 0.175086 1.040660 0.410147 0.108 Uiso 0.320(4) 1 calc R U P A -1
C43 C 0.2034(15) 1.0109(18) 0.5359(13) 0.096(6) Uani 0.320(4) 1 d D U P A -1
H43 H 0.109177 1.011600 0.559483 0.115 Uiso 0.320(4) 1 calc R U P A -1
C44 C 0.3078(15) 0.9923(17) 0.5891(11) 0.095(5) Uani 0.320(4) 1 d D U P A -1
C45 C 0.4493(14) 0.9903(17) 0.5541(10) 0.093(4) Uani 0.320(4) 1 d D U P A -1
C46 C 0.4887(14) 1.0069(18) 0.4648(10) 0.095(4) Uani 0.320(4) 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.281(4) . ?
Eu1 O3 2.481(4) 1_565 ?
Eu1 O4 2.490(4) 1_565 ?
Eu1 O5 2.345(4) . ?
Eu1 O6 2.356(4) 2_667 ?
Eu1 O7 2.401(4) . ?
Eu1 H7A 2.7979 . ?
Eu1 H7B 2.8028 . ?
Eu1 N1 2.627(5) . ?
Eu1 N2 2.573(5) . ?
Eu1 C26 2.827(6) 1_565 ?
O1 C25 1.252(7) . ?
O2 C25 1.230(7) . ?
O3 C26 1.261(7) . ?
O4 C26 1.247(7) . ?
O5 C27 1.241(7) . ?
O6 C27 1.258(7) . ?
O7 H7A 0.8523 . ?
O7 H7B 0.8518 . ?
N1 C1 1.319(8) . ?
N1 C5 1.350(7) . ?
N2 C6 1.356(7) . ?
N2 C10 1.330(8) . ?
N3 C12 1.323(8) . ?
N3 C13 1.357(8) . ?
N4 C11 1.319(7) . ?
N4 C18 1.362(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(9) . ?
C4 C5 1.402(8) . ?
C4 C12 1.469(8) . ?
C5 C6 1.444(8) . ?
C6 C7 1.409(8) . ?
C7 C8 1.373(8) . ?
C7 C11 1.463(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.410(9) . ?
C13 C14 1.424(9) . ?
C13 C18 1.405(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.360(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.420(9) . ?
C19 C20 1.373(9) . ?
C19 C24 1.376(8) . ?
C19 C25 1.499(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(9) . ?
C22 C23 1.375(9) . ?
C22 C26 1.504(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(9) . ?
C24 H24 0.9300 . ?
C27 C28 1.518(8) . ?
C28 C29 1.368(8) . ?
C28 C30 1.379(8) 2_677 ?
C29 H29 0.9300 . ?
C29 C30 1.392(8) . ?
C30 H30 0.9300 . ?
C31A H31A 0.9300 . ?
C31A C32A 1.387(11) . ?
C31A C44A 1.398(10) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.397(11) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.390(10) . ?
C34A C35A 1.393(10) . ?
C34A C45A 1.391(9) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.391(11) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.404(10) . ?
C37A C38A 1.400(10) . ?
C37A C46A 1.377(9) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.395(11) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.383(11) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.388(10) . ?
C41A C42A 1.385(10) . ?
C41A C46A 1.404(9) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.410(11) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.400(10) . ?
C44A C45A 1.393(9) . ?
C45A C46A 1.401(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(8) . ?
C31 C44 1.397(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(8) . ?
C34 C35 1.394(8) . ?
C34 C45 1.392(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.405(8) . ?
C37 C38 1.399(8) . ?
C37 C46 1.383(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(8) . ?
C41 C42 1.390(8) . ?
C41 C46 1.401(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.408(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.401(8) . ?
C44 C45 1.395(7) . ?
C45 C46 1.402(7) . ?

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 O3 121.94(17) . 1_565 ?
O1 Eu1 O4 79.57(16) . 1_565 ?
O1 Eu1 O5 152.46(16) . . ?
O1 Eu1 O6 83.79(16) . 2_667 ?
O1 Eu1 O7 78.44(16) . . ?
O1 Eu1 H7A 89.0 . . ?
O1 Eu1 H7B 62.4 . . ?
O1 Eu1 N1 73.07(17) . . ?
O1 Eu1 N2 119.18(16) . . ?
O1 Eu1 C26 103.41(19) . 1_565 ?
O3 Eu1 O4 51.98(14) 1_565 1_565 ?
O3 Eu1 H7A 94.5 1_565 . ?
O3 Eu1 H7B 114.7 1_565 . ?
O3 Eu1 N1 70.25(16) 1_565 . ?
O3 Eu1 N2 79.51(15) 1_565 . ?
O3 Eu1 C26 26.46(16) 1_565 1_565 ?
O4 Eu1 H7A 63.5 1_565 . ?
O4 Eu1 H7B 69.1 1_565 . ?
O4 Eu1 N1 81.49(15) 1_565 . ?
O4 Eu1 N2 127.54(15) 1_565 . ?
O4 Eu1 C26 26.16(16) 1_565 1_565 ?
O5 Eu1 O3 75.71(16) . 1_565 ?
O5 Eu1 O4 100.63(15) . 1_565 ?
O5 Eu1 O6 86.31(15) . 2_667 ?
O5 Eu1 O7 75.15(16) . . ?
O5 Eu1 H7A 67.3 . . ?
O5 Eu1 H7B 91.7 . . ?
O5 Eu1 N1 134.43(16) . . ?
O5 Eu1 N2 82.83(16) . . ?
O5 Eu1 C26 84.39(17) . 1_565 ?
O6 Eu1 O3 151.10(16) 2_667 1_565 ?
O6 Eu1 O4 155.99(15) 2_667 1_565 ?
O6 Eu1 O7 85.14(15) 2_667 . ?
O6 Eu1 H7A 99.2 2_667 . ?
O6 Eu1 H7B 87.9 2_667 . ?
O6 Eu1 N1 110.06(15) 2_667 . ?
O6 Eu1 N2 75.88(16) 2_667 . ?
O6 Eu1 C26 170.35(17) 2_667 1_565 ?
O7 Eu1 O3 111.12(15) . 1_565 ?
O7 Eu1 O4 74.69(14) . 1_565 ?
O7 Eu1 H7A 16.7 . . ?
O7 Eu1 H7B 16.6 . . ?
O7 Eu1 N1 145.61(15) . . ?
O7 Eu1 N2 151.76(15) . . ?
O7 Eu1 C26 89.98(16) . 1_565 ?
H7A Eu1 H7B 27.8 . . ?
N1 Eu1 H7A 143.2 . . ?
N1 Eu1 H7B 129.7 . . ?
N1 Eu1 C26 78.50(17) . 1_565 ?
N2 Eu1 H7A 150.1 . . ?
N2 Eu1 H7B 163.2 . . ?
N2 Eu1 N1 62.15(16) . . ?
N2 Eu1 C26 105.43(18) . 1_565 ?
C26 Eu1 H7A 74.8 1_565 . ?
C26 Eu1 H7B 89.8 1_565 . ?
C25 O1 Eu1 171.4(4) . . ?
C26 O3 Eu1 92.3(4) . 1_545 ?
C26 O4 Eu1 92.2(4) . 1_545 ?
C27 O5 Eu1 170.7(4) . . ?
C27 O6 Eu1 157.3(4) . 2_667 ?
Eu1 O7 H7A 109.1 . . ?
Eu1 O7 H7B 109.5 . . ?
H7A O7 H7B 104.4 . . ?
C1 N1 Eu1 121.7(4) . . ?
C1 N1 C5 117.3(6) . . ?
C5 N1 Eu1 120.7(4) . . ?
C6 N2 Eu1 122.4(4) . . ?
C10 N2 Eu1 119.9(4) . . ?
C10 N2 C6 117.6(5) . . ?
C12 N3 C13 115.4(6) . . ?
C11 N4 C18 116.0(6) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.7(6) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(6) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 C12 122.0(6) . . ?
C5 C4 C12 119.8(6) . . ?
N1 C5 C4 122.4(6) . . ?
N1 C5 C6 117.2(5) . . ?
C4 C5 C6 120.4(5) . . ?
N2 C6 C5 117.4(5) . . ?
N2 C6 C7 122.5(6) . . ?
C7 C6 C5 120.1(5) . . ?
C6 C7 C11 120.2(6) . . ?
C8 C7 C6 117.2(6) . . ?
C8 C7 C11 122.6(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(6) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.1(6) . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 123.5(6) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N4 C11 C7 118.4(6) . . ?
N4 C11 C12 122.3(6) . . ?
C12 C11 C7 119.3(5) . . ?
N3 C12 C4 117.1(6) . . ?
N3 C12 C11 122.9(6) . . ?
C11 C12 C4 120.0(6) . . ?
N3 C13 C14 118.5(6) . . ?
N3 C13 C18 122.1(6) . . ?
C18 C13 C14 119.4(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(7) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(7) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(7) . . ?
C18 C17 H17 120.0 . . ?
N4 C18 C13 121.3(6) . . ?
N4 C18 C17 119.9(6) . . ?
C13 C18 C17 118.8(6) . . ?
C20 C19 C24 118.6(6) . . ?
C20 C19 C25 120.3(6) . . ?
C24 C19 C25 121.1(6) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(6) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(6) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C26 120.8(6) . . ?
C23 C22 C21 118.6(6) . . ?
C23 C22 C26 120.4(6) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(6) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.5(6) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O1 C25 C19 115.7(5) . . ?
O2 C25 O1 124.9(6) . . ?
O2 C25 C19 119.4(6) . . ?
O3 C26 Eu1 61.2(3) . 1_545 ?
O3 C26 C22 118.8(6) . . ?
O4 C26 Eu1 61.6(3) . 1_545 ?
O4 C26 O3 120.5(5) . . ?
O4 C26 C22 120.5(6) . . ?
C22 C26 Eu1 160.4(4) . 1_545 ?
O5 C27 O6 124.2(5) . . ?
O5 C27 C28 118.4(5) . . ?
O6 C27 C28 117.4(5) . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 C30 117.4(6) . 2_677 ?
C30 C28 C27 121.8(6) 2_677 . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(6) . . ?
C30 C29 H29 119.4 . . ?
C28 C30 C29 121.4(6) 2_677 . ?
C28 C30 H30 119.3 2_677 . ?
C29 C30 H30 119.3 . . ?
C32A C31A H31A 120.0 . . ?
C32A C31A C44A 120.0(7) . . ?
C44A C31A H31A 120.0 . . ?
C31A C32A H32A 119.9 . . ?
C31A C32A C33A 120.1(6) . . ?
C33A C32A H32A 119.9 . . ?
C32A C33A H33A 120.1 . . ?
C34A C33A C32A 119.8(7) . . ?
C34A C33A H33A 120.1 . . ?
C33A C34A C35A 119.7(7) . . ?
C33A C34A C45A 120.2(6) . . ?
C45A C34A C35A 120.1(6) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A C34A 120.4(6) . . ?
C36A C35A H35A 119.8 . . ?
C35A C36A H36A 120.3 . . ?
C35A C36A C37A 119.4(6) . . ?
C37A C36A H36A 120.3 . . ?
C38A C37A C36A 119.1(7) . . ?
C46A C37A C36A 120.2(6) . . ?
C46A C37A C38A 120.7(6) . . ?
C37A C38A H38A 120.5 . . ?
C39A C38A C37A 119.0(7) . . ?
C39A C38A H38A 120.5 . . ?
C38A C39A H39A 119.9 . . ?
C40A C39A C38A 120.2(7) . . ?
C40A C39A H39A 119.9 . . ?
C39A C40A H40A 119.6 . . ?
C39A C40A C41A 120.9(7) . . ?
C41A C40A H40A 119.6 . . ?
C40A C41A C46A 119.0(6) . . ?
C42A C41A C40A 120.7(7) . . ?
C42A C41A C46A 120.3(6) . . ?
C41A C42A H42A 119.8 . . ?
C41A C42A C43A 120.4(6) . . ?
C43A C42A H42A 119.8 . . ?
C42A C43A H43A 120.4 . . ?
C44A C43A C42A 119.2(6) . . ?
C44A C43A H43A 120.4 . . ?
C31A C44A C43A 120.0(7) . . ?
C45A C44A C31A 119.7(6) . . ?
C45A C44A C43A 120.3(6) . . ?
C34A C45A C44A 120.1(5) . . ?
C34A C45A C46A 119.5(5) . . ?
C44A C45A C46A 120.3(5) . . ?
C37A C46A C41A 120.2(5) . . ?
C37A C46A C45A 120.4(6) . . ?
C45A C46A C41A 119.4(5) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C44 120.0(6) . . ?
C44 C31 H31 120.0 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(6) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(6) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 119.8(7) . . ?
C33 C34 C45 119.9(5) . . ?
C45 C34 C35 120.3(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.3(6) . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 119.4(7) . . ?
C46 C37 C36 120.4(5) . . ?
C46 C37 C38 120.3(5) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.1(6) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(6) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(6) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 120.5(7) . . ?
C40 C41 C46 118.8(5) . . ?
C42 C41 C46 120.7(5) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(6) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.0(5) . . ?
C44 C43 H43 120.5 . . ?
C31 C44 C43 119.8(7) . . ?
C45 C44 C31 119.5(5) . . ?
C45 C44 C43 120.6(5) . . ?
C34 C45 C44 120.4(5) . . ?
C34 C45 C46 119.4(5) . . ?
C44 C45 C46 120.2(5) . . ?
C37 C46 C41 120.5(5) . . ?
C37 C46 C45 120.3(5) . . ?
C41 C46 C45 119.2(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 O3 C26 O4 17.7(6) 1_545 . . . ?
Eu1 O3 C26 C22 -157.7(5) 1_545 . . . ?
Eu1 O4 C26 O3 -17.6(6) 1_545 . . . ?
Eu1 O4 C26 C22 157.6(5) 1_545 . . . ?
Eu1 O6 C27 O5 5.6(15) 2_667 . . . ?
Eu1 O6 C27 C28 -175.2(7) 2_667 . . . ?
Eu1 N1 C1 C2 -172.1(6) . . . . ?
Eu1 N1 C5 C4 174.9(4) . . . . ?
Eu1 N1 C5 C6 -3.6(7) . . . . ?
Eu1 N2 C6 C5 2.6(7) . . . . ?
Eu1 N2 C6 C7 -178.2(4) . . . . ?
Eu1 N2 C10 C9 175.9(6) . . . . ?
O5 C27 C28 C29 170.3(6) . . . . ?
O5 C27 C28 C30 -10.9(9) . . . 2_677 ?
O6 C27 C28 C29 -9.0(9) . . . . ?
O6 C27 C28 C30 169.8(6) . . . 2_677 ?
N1 C1 C2 C3 -2.5(13) . . . . ?
N1 C5 C6 N2 0.7(9) . . . . ?
N1 C5 C6 C7 -178.5(6) . . . . ?
N2 C6 C7 C8 3.2(10) . . . . ?
N2 C6 C7 C11 -178.4(6) . . . . ?
N3 C13 C14 C15 -179.3(7) . . . . ?
N3 C13 C18 N4 1.2(11) . . . . ?
N3 C13 C18 C17 179.8(7) . . . . ?
N4 C11 C12 N3 0.6(11) . . . . ?
N4 C11 C12 C4 -177.6(6) . . . . ?
C1 N1 C5 C4 1.2(9) . . . . ?
C1 N1 C5 C6 -177.3(6) . . . . ?
C1 C2 C3 C4 0.6(12) . . . . ?
C2 C3 C4 C5 1.9(11) . . . . ?
C2 C3 C4 C12 -177.8(7) . . . . ?
C3 C4 C5 N1 -2.9(10) . . . . ?
C3 C4 C5 C6 175.5(6) . . . . ?
C3 C4 C12 N3 4.1(10) . . . . ?
C3 C4 C12 C11 -177.6(7) . . . . ?
C4 C5 C6 N2 -177.8(6) . . . . ?
C4 C5 C6 C7 3.0(9) . . . . ?
C5 N1 C1 C2 1.6(11) . . . . ?
C5 C4 C12 N3 -175.7(6) . . . . ?
C5 C4 C12 C11 2.7(10) . . . . ?
C5 C6 C7 C8 -177.6(6) . . . . ?
C5 C6 C7 C11 0.8(9) . . . . ?
C6 N2 C10 C9 -0.3(10) . . . . ?
C6 C7 C8 C9 -1.9(11) . . . . ?
C6 C7 C11 N4 176.0(6) . . . . ?
C6 C7 C11 C12 -2.8(9) . . . . ?
C7 C8 C9 C10 -0.2(11) . . . . ?
C7 C11 C12 N3 179.3(6) . . . . ?
C7 C11 C12 C4 1.1(10) . . . . ?
C8 C7 C11 N4 -5.6(10) . . . . ?
C8 C7 C11 C12 175.6(7) . . . . ?
C8 C9 C10 N2 1.4(12) . . . . ?
C10 N2 C6 C5 178.7(6) . . . . ?
C10 N2 C6 C7 -2.1(9) . . . . ?
C11 N4 C18 C13 0.1(10) . . . . ?
C11 N4 C18 C17 -178.4(6) . . . . ?
C11 C7 C8 C9 179.6(7) . . . . ?
C12 N3 C13 C14 179.5(6) . . . . ?
C12 N3 C13 C18 -1.6(10) . . . . ?
C12 C4 C5 N1 176.8(6) . . . . ?
C12 C4 C5 C6 -4.7(9) . . . . ?
C13 N3 C12 C4 179.0(6) . . . . ?
C13 N3 C12 C11 0.7(10) . . . . ?
C13 C14 C15 C16 -1.8(13) . . . . ?
C14 C13 C18 N4 -179.9(6) . . . . ?
C14 C13 C18 C17 -1.3(11) . . . . ?
C14 C15 C16 C17 1.5(13) . . . . ?
C15 C16 C17 C18 -1.1(12) . . . . ?
C16 C17 C18 N4 179.6(7) . . . . ?
C16 C17 C18 C13 1.0(11) . . . . ?
C18 N4 C11 C7 -179.7(6) . . . . ?
C18 N4 C11 C12 -1.0(10) . . . . ?
C18 C13 C14 C15 1.8(11) . . . . ?
C19 C20 C21 C22 0.6(11) . . . . ?
C20 C19 C24 C23 5.3(11) . . . . ?
C20 C19 C25 O1 -152.8(6) . . . . ?
C20 C19 C25 O2 27.5(9) . . . . ?
C20 C21 C22 C23 6.0(11) . . . . ?
C20 C21 C22 C26 -169.1(6) . . . . ?
C21 C22 C23 C24 -7.0(11) . . . . ?
C21 C22 C26 Eu1 80.9(16) . . . 1_545 ?
C21 C22 C26 O3 165.6(6) . . . . ?
C21 C22 C26 O4 -9.7(10) . . . . ?
C22 C23 C24 C19 1.3(12) . . . . ?
C23 C22 C26 Eu1 -94.1(15) . . . 1_545 ?
C23 C22 C26 O3 -9.4(10) . . . . ?
C23 C22 C26 O4 175.3(6) . . . . ?
C24 C19 C20 C21 -6.3(11) . . . . ?
C24 C19 C25 O1 24.1(9) . . . . ?
C24 C19 C25 O2 -155.7(7) . . . . ?
C25 C19 C20 C21 170.7(6) . . . . ?
C25 C19 C24 C23 -171.6(6) . . . . ?
C26 C22 C23 C24 168.1(7) . . . . ?
C27 C28 C29 C30 179.5(6) . . . . ?
C28 C29 C30 C28 -0.6(13) . . . 2_677 ?
C30 C28 C29 C30 0.6(12) 2_677 . . . ?
C31A C32A C33A C34A -0.01(17) . . . . ?
C31A C44A C45A C34A 0.0(2) . . . . ?
C31A C44A C45A C46A 180.00(13) . . . . ?
C32A C31A C44A C43A 180.00(10) . . . . ?
C32A C31A C44A C45A 0.00(17) . . . . ?
C32A C33A C34A C35A 180.00(13) . . . . ?
C32A C33A C34A C45A 0.0(2) . . . . ?
C33A C34A C35A C36A -179.99(13) . . . . ?
C33A C34A C45A C44A 0.0(2) . . . . ?
C33A C34A C45A C46A 179.99(15) . . . . ?
C34A C35A C36A C37A 0.00(18) . . . . ?
C34A C45A C46A C37A 0.0(2) . . . . ?
C34A C45A C46A C41A 180.00(15) . . . . ?
C35A C34A C45A C44A 180.00(15) . . . . ?
C35A C34A C45A C46A 0.0(2) . . . . ?
C35A C36A C37A C38A 179.99(13) . . . . ?
C35A C36A C37A C46A 0.01(18) . . . . ?
C36A C37A C38A C39A -179.99(13) . . . . ?
C36A C37A C46A C41A 179.99(13) . . . . ?
C36A C37A C46A C45A 0.0(2) . . . . ?
C37A C38A C39A C40A 0.0(2) . . . . ?
C38A C37A C46A C41A 0.0(2) . . . . ?
C38A C37A C46A C45A -179.99(15) . . . . ?
C38A C39A C40A C41A 0.0(2) . . . . ?
C39A C40A C41A C42A 180.00(15) . . . . ?
C39A C40A C41A C46A 0.0(2) . . . . ?
C40A C41A C42A C43A 180.00(15) . . . . ?
C40A C41A C46A C37A 0.0(2) . . . . ?
C40A C41A C46A C45A 180.00(15) . . . . ?
C41A C42A C43A C44A 0.0(2) . . . . ?
C42A C41A C46A C37A 179.99(15) . . . . ?
C42A C41A C46A C45A 0.0(2) . . . . ?
C42A C43A C44A C31A 179.99(13) . . . . ?
C42A C43A C44A C45A 0.0(2) . . . . ?
C43A C44A C45A C34A -179.99(15) . . . . ?
C43A C44A C45A C46A 0.0(2) . . . . ?
C44A C31A C32A C33A 0.01(11) . . . . ?
C44A C45A C46A C37A 180.00(15) . . . . ?
C44A C45A C46A C41A 0.0(2) . . . . ?
C45A C34A C35A C36A 0.0(2) . . . . ?
C46A C37A C38A C39A 0.0(2) . . . . ?
C46A C41A C42A C43A 0.0(2) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C31 C44 C45 C34 1.2(17) . . . . ?
C31 C44 C45 C46 179.7(9) . . . . ?
C32 C31 C44 C43 179.3(8) . . . . ?
C32 C31 C44 C45 -0.4(12) . . . . ?
C32 C33 C34 C35 179.6(8) . . . . ?
C32 C33 C34 C45 1.0(13) . . . . ?
C33 C34 C35 C36 -179.6(10) . . . . ?
C33 C34 C45 C44 -1.5(17) . . . . ?
C33 C34 C45 C46 180.0(9) . . . . ?
C34 C35 C36 C37 -0.2(18) . . . . ?
C34 C45 C46 C37 -0.6(17) . . . . ?
C34 C45 C46 C41 179.5(11) . . . . ?
C35 C34 C45 C44 -180.0(11) . . . . ?
C35 C34 C45 C46 1.4(17) . . . . ?
C35 C36 C37 C38 -179.8(11) . . . . ?
C35 C36 C37 C46 1.0(18) . . . . ?
C36 C37 C38 C39 -179.2(11) . . . . ?
C36 C37 C46 C41 179.2(11) . . . . ?
C36 C37 C46 C45 -0.7(18) . . . . ?
C37 C38 C39 C40 0.6(18) . . . . ?
C38 C37 C46 C41 0.1(18) . . . . ?
C38 C37 C46 C45 -179.8(11) . . . . ?
C38 C39 C40 C41 -1.4(18) . . . . ?
C39 C40 C41 C42 -178.0(11) . . . . ?
C39 C40 C41 C46 1.5(17) . . . . ?
C40 C41 C42 C43 -179.5(11) . . . . ?
C40 C41 C46 C37 -0.8(18) . . . . ?
C40 C41 C46 C45 179.1(11) . . . . ?
C41 C42 C43 C44 -0.1(17) . . . . ?
C42 C41 C46 C37 178.7(11) . . . . ?
C42 C41 C46 C45 -1.4(17) . . . . ?
C42 C43 C44 C31 179.9(9) . . . . ?
C42 C43 C44 C45 -0.4(17) . . . . ?
C43 C44 C45 C34 -178.6(11) . . . . ?
C43 C44 C45 C46 -0.1(18) . . . . ?
C44 C31 C32 C33 0.0(6) . . . . ?
C44 C45 C46 C37 -179.2(11) . . . . ?
C44 C45 C46 C41 1.0(17) . . . . ?
C45 C34 C35 C36 -1.1(18) . . . . ?
C46 C37 C38 C39 0.0(18) . . . . ?
C46 C41 C42 C43 1.0(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZU-500(Eu)-Pyrene-2D
_database_code_depnum_ccdc_archive 'CCDC 2442525'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2025-07-06 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_audit_creation_date             2025-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H16 Eu N4 O6, 0.5(C16 H10)'
_chemical_formula_sum            'C38 H21 Eu N4 O6'
_chemical_formula_weight         781.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.612(3)
_cell_length_b                   10.220(3)
_cell_length_c                   15.860(5)
_cell_angle_alpha                72.008(8)
_cell_angle_beta                 78.487(8)
_cell_angle_gamma                79.532(7)
_cell_volume                     1439.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3023
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      24.814
_cell_measurement_theta_min      2.179
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_T_max  0.0262
_exptl_absorpt_correction_T_min  0.0081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.3092.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7220
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        22.997
_diffrn_reflns_theta_max         22.997
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      193.15
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Turbo X-Ray Source (TXS)'
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_target            Mo
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2843
_reflns_number_total             3917
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (Bruker, 2024)'
_computing_data_collection       'APEX6 V2024.9-1 (Bruker, 2024)'
_computing_data_reduction        'SAINT V8.41 (Bruker, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         4.198
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     1124
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0984
_refine_ls_restrained_S_all      0.955
_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)+(0.1533P)²+24.4068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2686
_refine_ls_wR_factor_ref         0.2913
_refine_special_details          
'The  sample was heated before SC-XRD measurement, the heating procedure may lead to twinning of the crystal. In the SC-XRD measurement, the crystal was weakly diffracted, thus the data was cut at around 2theta = 46 degrees in the refinement.'
_olex2_refinement_description    
;
1. Restrained distances
 C13-C12 = C12-C11 = C10-C11 = C3-C4 = C5-C4 = C6-C5 = C16-C15
 1.39 with sigma of 0.01
 C13-C11 = C12-C10 = C3-C5 = C4-C6
 2.4 with sigma of 0.01
 C15-C6 = C3-C16
 2.4 with sigma of 0.01
 C16-C13 = C15-C10
 2.4 with sigma of 0.01
2. Restrained planarity
 C9A, C4A, C5A, C3A, C6A, C2A, C15A, C16A, C7A, C1A, C13A, C10A, C8A, C14A,
 C12A, C11A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C1 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C9A \\sim C4A \\sim C5A \\sim C3A \\sim C6A \\sim C2A \\sim C15A \\sim C16A
\\sim C7A \\sim C1A \\sim C13A \\sim C10A \\sim C8A \\sim C14A \\sim C12A \\sim
C11A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(C6) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C16A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C13A)
\\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C4, C5, C10, C16, C6, C7, C8, C9, C11, C12, C14, C1, C2, C3, C15, C13} sigma
for 1-2: 0.02, 1-3: 0.04
as in
{C4A, C5A, C10A, C16A, C6A, C7A, C8A, C9A, C11A, C12A, C14A, C1A, C2A, C3A,
C15A, C13A}
6. Others
 Fixed Sof: C4A(0.25) H4A(0.25) C5A(0.25) H5A(0.25) C10A(0.25) C16A(0.25)
 C6A(0.25) C7A(0.25) H7A(0.25) C8A(0.25) H8A(0.25) C9A(0.25) H9A(0.25)
 C11A(0.25) H11A(0.25) C12A(0.25) H12A(0.25) C14A(0.25) H14A(0.25) C1A(0.25)
 H1A(0.25) C2A(0.25) H2A(0.25) C3A(0.25) C15A(0.25) C13A(0.25) C4(0.25)
 H4(0.25) C5(0.25) H5(0.25) C10(0.25) C16(0.25) C6(0.25) C7(0.25) H7(0.25)
 C8(0.25) H8(0.25) C9(0.25) H9(0.25) C11(0.25) H11(0.25) C12(0.25) H12(0.25)
 C14(0.25) H14(0.25) C1(0.25) H1(0.25) C2(0.25) H2(0.25) C3(0.25) C15(0.25)
 C13(0.25)
7.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C31(H31), C46(H46), C34(H34), C33(H33), C45(H45), C19(H19),
 C41(H41), C40(H40), C38(H38), C25(H25), C24(H24), C32(H32), C26(H26), C18(H18),
  C17(H17), C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A), C9A(H9A), C11A(H11A),
 C12A(H12A), C14A(H14A), C1A(H1A), C2A(H2A), C4(H4), C5(H5), C7(H7), C8(H8),
 C9(H9), C11(H11), C12(H12), C14(H14), C1(H1), C2(H2)
7.b Fitted hexagon refined as free rotating group:
 C10A(C16A,C6A,C7A,C8A,C9A), C14A(C1A,C2A,C3A,C15A,C13A), C10(C16,C6,C7,C8,C9),
  C14(C1,C2,C3,C15,C13)
;
_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
O6 O 0.1196(13) 0.1589(13) 0.9594(8) 0.052(3) Uani 1 1 d . . . . .
O3 O 0.4973(14) -0.8276(13) 1.1261(8) 0.055(3) Uani 1 1 d . . . . .
O1 O 0.3569(13) -0.1054(14) 1.0394(9) 0.058(3) Uani 1 1 d . . . . .
O5 O -0.1058(13) 0.1574(12) 1.0262(8) 0.053(3) Uani 1 1 d . . . . .
O4 O 0.6862(14) -0.8181(13) 1.1848(10) 0.062(3) Uani 1 1 d . . . . .
O2 O 0.5339(15) -0.1218(14) 1.1150(10) 0.064(4) Uani 1 1 d . . . . .
N1 N 0.0872(16) 0.0761(16) 0.7950(10) 0.053(3) Uani 1 1 d . . . . .
N2 N 0.3672(17) 0.1002(17) 0.7216(10) 0.058(4) Uani 1 1 d . . . . .
N4 N 0.2532(18) 0.1781(17) 0.4271(10) 0.060(4) Uani 1 1 d . . . . .
N3 N -0.0389(19) 0.1669(19) 0.5002(12) 0.067(4) Uani 1 1 d . . . . .
C44 C 0.0046(19) 0.3631(19) 0.9974(13) 0.051(4) Uani 1 1 d . . . . .
C28 C 0.066(2) 0.148(2) 0.5521(12) 0.055(4) Uani 1 1 d . . . . .
C37 C 0.554(2) -0.404(2) 1.1781(14) 0.059(4) Uani 1 1 d . . . . .
H37 H 0.603417 -0.357385 1.203900 0.071 Uiso 1 1 calc R U . . .
C29 C 0.151(2) 0.199(2) 0.3731(13) 0.061(4) Uani 1 1 d . . . . .
C31 C -0.095(2) 0.205(2) 0.3541(14) 0.069(5) Uani 1 1 d . . . . .
H31 H -0.192122 0.195174 0.378267 0.083 Uiso 1 1 calc R U . . .
C43 C 0.0078(19) 0.2143(18) 0.9944(11) 0.045(3) Uani 1 1 d . . . . .
C46 C 0.1231(19) 0.4319(19) 0.9628(14) 0.054(5) Uani 1 1 d . . . . .
H46 H 0.208891 0.386016 0.937634 0.065 Uiso 1 1 calc R U . . .
C30 C 0.004(3) 0.193(2) 0.4123(15) 0.071(5) Uani 1 1 d . . . . .
C36 C 0.457(2) -0.330(2) 1.1216(13) 0.054(4) Uani 1 1 d . . . . .
C34 C 0.193(2) 0.220(3) 0.2810(14) 0.072(6) Uani 1 1 d . . . . .
H34 H 0.291903 0.219775 0.256118 0.086 Uiso 1 1 calc R U . . .
C39 C 0.509(2) -0.616(2) 1.1554(13) 0.056(4) Uani 1 1 d . . . . .
C33 C 0.095(2) 0.240(2) 0.2280(15) 0.071(5) Uani 1 1 d . . . . .
H33 H 0.124001 0.259918 0.164944 0.085 Uiso 1 1 calc R U . . .
C45 C -0.1185(19) 0.4334(19) 1.0358(14) 0.055(4) Uani 1 1 d . . . . .
H45 H -0.200751 0.387119 1.061334 0.066 Uiso 1 1 calc R U . . .
C19 C -0.112(2) 0.114(3) 0.6875(15) 0.074(6) Uani 1 1 d . . . . .
H19 H -0.183394 0.127127 0.650966 0.089 Uiso 1 1 calc R U . . .
C42 C 0.560(2) -0.767(2) 1.1587(14) 0.057(4) Uani 1 1 d . . . . .
C35 C 0.449(2) -0.172(2) 1.0877(14) 0.061(4) Uani 1 1 d . . . . .
C41 C 0.380(2) -0.400(2) 1.0884(13) 0.060(4) Uani 1 1 d . . . . .
H41 H 0.308368 -0.349210 1.052883 0.073 Uiso 1 1 calc R U . . .
C40 C 0.407(2) -0.542(2) 1.1066(13) 0.057(4) Uani 1 1 d . . . . .
H40 H 0.351707 -0.588828 1.084425 0.069 Uiso 1 1 calc R U . . .
C27 C 0.210(2) 0.155(2) 0.5133(13) 0.058(4) Uani 1 1 d . . . . .
C23 C 0.313(2) 0.144(2) 0.5728(13) 0.063(5) Uani 1 1 d . . . . .
C38 C 0.579(2) -0.548(2) 1.1971(14) 0.059(4) Uani 1 1 d . . . . .
H38 H 0.642166 -0.600093 1.237926 0.071 Uiso 1 1 calc R U . . .
C22 C 0.272(2) 0.1153(19) 0.6657(13) 0.053(4) Uani 1 1 d . . . . .
C25 C 0.550(2) 0.140(3) 0.5936(14) 0.072(6) Uani 1 1 d . . . . .
H25 H 0.647678 0.150023 0.570697 0.086 Uiso 1 1 calc R U . . .
C24 C 0.460(2) 0.152(3) 0.5399(14) 0.073(6) Uani 1 1 d . . . . .
H24 H 0.493989 0.166498 0.477611 0.088 Uiso 1 1 calc R U . . .
C21 C 0.124(2) 0.106(2) 0.7067(13) 0.054(4) Uani 1 1 d . . . . .
C32 C -0.051(3) 0.232(2) 0.2629(15) 0.074(5) Uani 1 1 d . . . . .
H32 H -0.119281 0.244996 0.223941 0.088 Uiso 1 1 calc R U . . .
C26 C 0.499(2) 0.112(3) 0.6887(14) 0.071(6) Uani 1 1 d . . . . .
H26 H 0.565665 0.101693 0.728114 0.086 Uiso 1 1 calc R U . . .
C20 C 0.019(2) 0.126(2) 0.6492(13) 0.054(4) Uani 1 1 d . . . . .
C18 C -0.152(2) 0.084(2) 0.7791(14) 0.065(5) Uani 1 1 d . . . . .
H18 H -0.248937 0.076087 0.806368 0.077 Uiso 1 1 calc R U . . .
C17 C -0.044(2) 0.065(2) 0.8290(14) 0.060(5) Uani 1 1 d . . . . .
H17 H -0.069048 0.043542 0.892403 0.072 Uiso 1 1 calc R U . . .
Eu1 Eu 0.28441(11) -0.00817(11) 0.89828(7) 0.0572(5) Uani 1 1 d . . . A 1
C4A C -0.049(5) 0.444(5) 0.703(3) 0.071(7) Uani 0.25 1 d D U P B -2
H4A H -0.118778 0.429325 0.755402 0.085 Uiso 0.25 1 calc R U P B -2
C5A C 0.094(5) 0.441(4) 0.710(3) 0.071(7) Uani 0.25 1 d D U P B -2
H5A H 0.120902 0.424982 0.766789 0.086 Uiso 0.25 1 calc R U P B -2
C10A C 0.256(5) 0.506(6) 0.473(3) 0.077(6) Uani 0.25 1 d DG U P B -2
C16A C 0.155(4) 0.485(5) 0.550(3) 0.075(6) Uani 0.25 1 d DG U P B -2
C6A C 0.196(4) 0.462(4) 0.633(3) 0.074(6) Uani 0.25 1 d DG U P B -2
C7A C 0.339(5) 0.459(5) 0.639(3) 0.079(7) Uani 0.25 1 d DG U P B -2
H7A H 0.368020 0.443147 0.695641 0.095 Uiso 0.25 1 calc R U P B -2
C8A C 0.441(4) 0.480(5) 0.562(3) 0.080(7) Uani 0.25 1 d DG U P B -2
H8A H 0.538297 0.478379 0.565493 0.096 Uiso 0.25 1 calc R U P B -2
C9A C 0.399(5) 0.504(5) 0.479(3) 0.080(7) Uani 0.25 1 d DG U P B -2
H9A H 0.467893 0.517890 0.425807 0.095 Uiso 0.25 1 calc R U P B -2
C11A C 0.217(6) 0.529(8) 0.389(3) 0.077(7) Uani 0.25 1 d D U P B -2
H11A H 0.287619 0.542287 0.336691 0.092 Uiso 0.25 1 calc R U P B -2
C12A C 0.074(6) 0.532(10) 0.382(4) 0.076(7) Uani 0.25 1 d D U P B -2
H12A H 0.045584 0.548899 0.324764 0.091 Uiso 0.25 1 calc R U P B -2
C14A C -0.169(6) 0.514(11) 0.452(4) 0.075(7) Uani 0.25 1 d DG U P B -2
H14A H -0.195082 0.529460 0.395131 0.090 Uiso 0.25 1 calc R U P B -2
C1A C -0.272(5) 0.493(10) 0.529(4) 0.074(7) Uani 0.25 1 d DG U P B -2
H1A H -0.369026 0.494761 0.523476 0.089 Uiso 0.25 1 calc R U P B -2
C2A C -0.233(5) 0.470(8) 0.612(4) 0.074(7) Uani 0.25 1 d DG U P B -2
H2A H -0.303620 0.455458 0.664527 0.089 Uiso 0.25 1 calc R U P B -2
C3A C -0.091(5) 0.467(6) 0.620(4) 0.073(6) Uani 0.25 1 d DG U P B -2
C15A C 0.013(5) 0.487(6) 0.544(4) 0.074(6) Uani 0.25 1 d DG U P B -2
C13A C -0.026(5) 0.511(9) 0.460(4) 0.075(6) Uani 0.25 1 d DG U P B -2
C4 C -0.212(4) 0.512(11) 0.456(3) 0.098(10) Uani 0.25 1 d D U P C -1
H4 H -0.295673 0.533229 0.428539 0.117 Uiso 0.25 1 calc R U P C -1
C5 C -0.220(5) 0.461(10) 0.548(3) 0.099(10) Uani 0.25 1 d D U P C -1
H5 H -0.299714 0.417206 0.583683 0.118 Uiso 0.25 1 calc R U P C -1
C10 C 0.144(4) 0.476(10) 0.577(3) 0.096(9) Uani 0.25 1 d DG U P C -1
C16 C 0.025(4) 0.487(11) 0.537(2) 0.097(9) Uani 0.25 1 d DG U P C -1
C6 C -0.109(4) 0.474(10) 0.589(3) 0.098(9) Uani 0.25 1 d DG U P C -1
C7 C -0.124(5) 0.449(10) 0.681(3) 0.098(10) Uani 0.25 1 d DG U P C -1
H7 H -0.215739 0.439966 0.716518 0.117 Uiso 0.25 1 calc R U P C -1
C8 C -0.005(7) 0.438(10) 0.721(2) 0.097(10) Uani 0.25 1 d DG U P C -1
H8 H -0.015344 0.420703 0.784589 0.116 Uiso 0.25 1 calc R U P C -1
C9 C 0.129(6) 0.451(10) 0.669(3) 0.095(10) Uani 0.25 1 d DG U P C -1
H9 H 0.210562 0.443299 0.697089 0.114 Uiso 0.25 1 calc R U P C -1
C11 C 0.281(4) 0.479(12) 0.527(3) 0.097(10) Uani 0.25 1 d D U P C -1
H11 H 0.362695 0.459474 0.555390 0.116 Uiso 0.25 1 calc R U P C -1
C12 C 0.295(4) 0.512(12) 0.434(3) 0.097(10) Uani 0.25 1 d D U P C -1
H12 H 0.386874 0.523938 0.398042 0.116 Uiso 0.25 1 calc R U P C -1
C14 C 0.193(5) 0.546(9) 0.301(3) 0.097(10) Uani 0.25 1 d DG U P C -1
H14 H 0.285233 0.550983 0.266701 0.116 Uiso 0.25 1 calc R U P C -1
C1 C 0.074(6) 0.557(9) 0.260(3) 0.096(10) Uani 0.25 1 d DG U P C -1
H1 H 0.086280 0.568989 0.197612 0.115 Uiso 0.25 1 calc R U P C -1
C2 C -0.061(6) 0.550(9) 0.311(3) 0.096(10) Uani 0.25 1 d DG U P C -1
H2 H -0.142040 0.557312 0.283074 0.116 Uiso 0.25 1 calc R U P C -1
C3 C -0.079(4) 0.532(9) 0.403(3) 0.096(9) Uani 0.25 1 d DG U P C -1
C15 C 0.039(4) 0.522(9) 0.444(2) 0.097(9) Uani 0.25 1 d DG U P C -1
C13 C 0.175(4) 0.529(10) 0.393(3) 0.097(9) Uani 0.25 1 d DG U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6 C43 1.23(2) . ?
O6 Eu1 2.406(12) . ?
O3 C42 1.22(2) . ?
O3 Eu1 2.483(13) 2_647 ?
O1 C35 1.25(2) . ?
O1 Eu1 2.340(13) . ?
O5 C43 1.27(2) . ?
O5 Eu1 2.390(12) 2_557 ?
O4 C42 1.32(2) . ?
O4 Eu1 2.466(13) 2_647 ?
O2 C35 1.25(2) . ?
O2 Eu1 2.320(13) 2_657 ?
N1 C21 1.33(2) . ?
N1 C17 1.28(2) . ?
N1 Eu1 2.606(15) . ?
N2 C22 1.35(2) . ?
N2 C26 1.29(3) . ?
N2 Eu1 2.687(16) . ?
N4 C29 1.38(3) . ?
N4 C27 1.31(2) . ?
N3 C28 1.37(3) . ?
N3 C30 1.33(3) . ?
C44 C43 1.53(3) . ?
C44 C46 1.38(3) . ?
C44 C45 1.40(3) . ?
C28 C27 1.40(3) . ?
C28 C20 1.47(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.38(3) . ?
C37 C38 1.39(3) . ?
C29 C30 1.42(3) . ?
C29 C34 1.40(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.42(3) . ?
C31 C32 1.38(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.38(3) 2_567 ?
C36 C35 1.53(3) . ?
C36 C41 1.38(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.34(3) . ?
C39 C42 1.52(3) . ?
C39 C40 1.35(3) . ?
C39 C38 1.41(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.41(3) . ?
C45 H45 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.30(3) . ?
C19 C18 1.38(3) . ?
C42 Eu1 2.80(2) 2_647 ?
C41 H41 0.9500 . ?
C41 C40 1.38(3) . ?
C40 H40 0.9500 . ?
C27 C23 1.47(3) . ?
C23 C22 1.40(3) . ?
C23 C24 1.41(3) . ?
C38 H38 0.9500 . ?
C22 C21 1.45(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.29(3) . ?
C25 C26 1.44(3) . ?
C24 H24 0.9500 . ?
C21 C20 1.44(3) . ?
C32 H32 0.9500 . ?
C26 H26 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.38(3) . ?
C17 H17 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.39(2) . ?
C4A C3A 1.39(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.39(2) . ?
C10A C16A 1.3900 . ?
C10A C9A 1.3900 . ?
C10A C11A 1.40(2) . ?
C16A C6A 1.3900 . ?
C16A C15A 1.386(16) . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.39(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.40(2) . ?
C14A H14A 0.9500 . ?
C14A C1A 1.3900 . ?
C14A C13A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A C15A 1.3900 . ?
C15A C13A 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.393(10) . ?
C4 C3 1.390(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(11) . ?
C10 C16 1.3900 . ?
C10 C9 1.3900 . ?
C10 C11 1.392(11) . ?
C16 C6 1.3900 . ?
C16 C15 1.385(6) . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.390(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(10) . ?
C14 H14 0.9500 . ?
C14 C1 1.3900 . ?
C14 C13 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 C15 1.3900 . ?
C15 C13 1.3900 . ?

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
C43 O6 Eu1 160.2(12) . . ?
C42 O3 Eu1 91.8(12) . 2_647 ?
C35 O1 Eu1 151.0(13) . . ?
C43 O5 Eu1 167.4(11) . 2_557 ?
C42 O4 Eu1 90.2(11) . 2_647 ?
C35 O2 Eu1 156.0(14) . 2_657 ?
C21 N1 Eu1 119.7(12) . . ?
C17 N1 C21 119.1(17) . . ?
C17 N1 Eu1 120.0(13) . . ?
C22 N2 Eu1 118.0(12) . . ?
C26 N2 C22 119.2(17) . . ?
C26 N2 Eu1 121.5(13) . . ?
C27 N4 C29 117.4(17) . . ?
C30 N3 C28 116.4(18) . . ?
C46 C44 C43 121.0(16) . . ?
C46 C44 C45 117.8(17) . . ?
C45 C44 C43 121.1(16) . . ?
N3 C28 C27 121.1(17) . . ?
N3 C28 C20 117.2(17) . . ?
C27 C28 C20 121.7(17) . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119(2) . . ?
C38 C37 H37 120.3 . . ?
N4 C29 C30 119.8(18) . . ?
N4 C29 C34 119.0(19) . . ?
C34 C29 C30 121.2(19) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C32 C31 C30 121(2) . . ?
O6 C43 O5 124.4(17) . . ?
O6 C43 C44 117.6(16) . . ?
O5 C43 C44 117.9(16) . . ?
C44 C46 H46 119.7 . . ?
C45 C46 C44 120.6(17) 2_567 . ?
C45 C46 H46 119.7 2_567 . ?
N3 C30 C29 123(2) . . ?
N3 C30 C31 120(2) . . ?
C31 C30 C29 117(2) . . ?
C37 C36 C35 119.3(18) . . ?
C37 C36 C41 119.9(19) . . ?
C41 C36 C35 120.4(18) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 C29 119(2) . . ?
C33 C34 H34 120.3 . . ?
C40 C39 C42 120.9(18) . . ?
C40 C39 C38 119.1(19) . . ?
C38 C39 C42 119.7(18) . . ?
C34 C33 H33 119.0 . . ?
C34 C33 C32 122(2) . . ?
C32 C33 H33 119.0 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.5(16) 2_567 . ?
C46 C45 H45 119.2 2_567 . ?
C20 C19 H19 118.7 . . ?
C20 C19 C18 123(2) . . ?
C18 C19 H19 118.7 . . ?
O3 C42 O4 122.6(18) . . ?
O3 C42 C39 120.2(18) . . ?
O3 C42 Eu1 62.4(11) . 2_647 ?
O4 C42 C39 116.4(17) . . ?
O4 C42 Eu1 61.7(10) . 2_647 ?
C39 C42 Eu1 157.6(13) . 2_647 ?
O1 C35 O2 126.1(19) . . ?
O1 C35 C36 119.0(18) . . ?
O2 C35 C36 114.9(17) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120(2) . . ?
C40 C41 H41 119.9 . . ?
C39 C40 C41 121.1(19) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
N4 C27 C28 122.9(18) . . ?
N4 C27 C23 119.4(18) . . ?
C28 C27 C23 117.7(17) . . ?
C22 C23 C27 121.3(18) . . ?
C22 C23 C24 116.7(18) . . ?
C24 C23 C27 121.9(18) . . ?
C37 C38 C39 119.7(19) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
N2 C22 C23 122.1(18) . . ?
N2 C22 C21 116.4(17) . . ?
C23 C22 C21 121.4(17) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119(2) . . ?
C26 C25 H25 120.4 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 121(2) . . ?
C25 C24 H24 119.6 . . ?
N1 C21 C22 120.9(16) . . ?
N1 C21 C20 120.8(17) . . ?
C20 C21 C22 118.2(17) . . ?
C31 C32 C33 119(2) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
N2 C26 C25 122(2) . . ?
N2 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C19 C20 C28 123.2(19) . . ?
C19 C20 C21 117.1(19) . . ?
C21 C20 C28 119.5(17) . . ?
C19 C18 H18 121.9 . . ?
C19 C18 C17 116.3(19) . . ?
C17 C18 H18 121.9 . . ?
N1 C17 C18 124(2) . . ?
N1 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
O6 Eu1 O3 159.8(4) . 2_647 ?
O6 Eu1 O4 145.9(4) . 2_647 ?
O6 Eu1 N1 75.3(5) . . ?
O6 Eu1 N2 110.5(5) . . ?
O6 Eu1 C42 170.0(5) . 2_647 ?
O3 Eu1 N1 124.6(5) 2_647 . ?
O3 Eu1 N2 80.0(5) 2_647 . ?
O3 Eu1 C42 25.8(5) 2_647 2_647 ?
O1 Eu1 O6 88.2(4) . . ?
O1 Eu1 O3 74.9(4) . 2_647 ?
O1 Eu1 O5 78.7(4) . 2_557 ?
O1 Eu1 O4 111.8(5) . 2_647 ?
O1 Eu1 N1 151.6(5) . . ?
O1 Eu1 N2 146.2(5) . . ?
O1 Eu1 C42 90.2(5) . 2_647 ?
O5 Eu1 O6 83.5(4) 2_557 . ?
O5 Eu1 O3 103.3(4) 2_557 2_647 ?
O5 Eu1 O4 74.2(4) 2_557 2_647 ?
O5 Eu1 N1 76.7(4) 2_557 . ?
O5 Eu1 N2 129.6(5) 2_557 . ?
O5 Eu1 C42 86.5(5) 2_557 2_647 ?
O4 Eu1 O3 53.5(4) 2_647 2_647 ?
O4 Eu1 N1 74.6(5) 2_647 . ?
O4 Eu1 N2 68.1(5) 2_647 . ?
O4 Eu1 C42 28.1(5) 2_647 2_647 ?
O2 Eu1 O6 88.5(5) 2_657 . ?
O2 Eu1 O3 77.8(5) 2_657 2_647 ?
O2 Eu1 O1 79.3(5) 2_657 . ?
O2 Eu1 O5 156.8(5) 2_657 2_557 ?
O2 Eu1 O4 121.4(5) 2_657 2_647 ?
O2 Eu1 N1 122.2(5) 2_657 . ?
O2 Eu1 N2 73.6(5) 2_657 . ?
O2 Eu1 C42 100.9(5) 2_657 2_647 ?
N1 Eu1 N2 62.2(5) . . ?
N1 Eu1 C42 102.1(6) . 2_647 ?
N2 Eu1 C42 75.8(6) . 2_647 ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C3A C4A C5A 121(3) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A C4A 120(3) . . ?
C6A C5A H5A 119.9 . . ?
C16A C10A C9A 120.0 . . ?
C16A C10A C11A 121.2(19) . . ?
C9A C10A C11A 118.8(18) . . ?
C10A C16A C6A 120.0 . . ?
C15A C16A C10A 119.4(16) . . ?
C15A C16A C6A 120.6(16) . . ?
C5A C6A C16A 119.1(19) . . ?
C5A C6A C7A 120.9(19) . . ?
C7A C6A C16A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A C10A 120(3) . . ?
C12A C11A H11A 120.2 . . ?
C11A C12A H12A 120.8 . . ?
C11A C12A C13A 118(2) . . ?
C13A C12A H12A 120.8 . . ?
C1A C14A H14A 120.0 . . ?
C1A C14A C13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C1A H1A 120.0 . . ?
C14A C1A C2A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 121.2(19) . . ?
C4A C3A C15A 118.8(19) . . ?
C15A C3A C2A 120.0 . . ?
C16A C15A C3A 120.6(17) . . ?
C16A C15A C13A 119.4(17) . . ?
C13A C15A C3A 120.0 . . ?
C14A C13A C12A 118.1(19) . . ?
C15A C13A C12A 121.9(19) . . ?
C15A C13A C14A 120.0 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(12) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.1(12) . . ?
C6 C5 H5 120.5 . . ?
C16 C10 C9 120.0 . . ?
C16 C10 C11 120.4(13) . . ?
C9 C10 C11 119.4(10) . . ?
C10 C16 C6 120.0 . . ?
C15 C16 C10 119.7(6) . . ?
C15 C16 C6 120.2(6) . . ?
C16 C6 C5 117.9(18) . . ?
C7 C6 C5 121.0(13) . . ?
C7 C6 C16 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.00(6) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(10) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(10) . . ?
C13 C12 H12 120.3 . . ?
C1 C14 H14 120.0 . . ?
C1 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C1 H1 120.0 . . ?
C2 C1 C14 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.4(15) . . ?
C15 C3 C4 119.4(11) . . ?
C15 C3 C2 120.0 . . ?
C16 C15 C3 120.1(7) . . ?
C16 C15 C13 119.4(7) . . ?
C3 C15 C13 120.0 . . ?
C14 C13 C12 119.1(13) . . ?
C15 C13 C12 120.9(11) . . ?
C15 C13 C14 120.0 . . ?

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
N1 C21 C20 C28 -175.3(18) . . . . ?
N1 C21 C20 C19 0(3) . . . . ?
N2 C22 C21 N1 -3(3) . . . . ?
N2 C22 C21 C20 178.0(18) . . . . ?
N4 C29 C30 N3 -1(3) . . . . ?
N4 C29 C30 C31 -176(2) . . . . ?
N4 C29 C34 C33 -180(2) . . . . ?
N4 C27 C23 C22 -177.9(19) . . . . ?
N4 C27 C23 C24 -3(3) . . . . ?
N3 C28 C27 N4 -1(3) . . . . ?
N3 C28 C27 C23 175.4(19) . . . . ?
N3 C28 C20 C19 5(3) . . . . ?
N3 C28 C20 C21 -179.8(18) . . . . ?
C28 N3 C30 C29 1(3) . . . . ?
C28 N3 C30 C31 176(2) . . . . ?
C28 C27 C23 C22 6(3) . . . . ?
C28 C27 C23 C24 -179(2) . . . . ?
C37 C36 C35 O1 -177.2(18) . . . . ?
C37 C36 C35 O2 0(3) . . . . ?
C37 C36 C41 C40 -4(3) . . . . ?
C29 N4 C27 C28 1(3) . . . . ?
C29 N4 C27 C23 -175.0(18) . . . . ?
C29 C34 C33 C32 -4(4) . . . . ?
C43 C44 C46 C45 178.8(17) . . . 2_567 ?
C43 C44 C45 C46 -178.8(18) . . . 2_567 ?
C46 C44 C43 O6 -1(3) . . . . ?
C46 C44 C43 O5 -178.9(17) . . . . ?
C46 C44 C45 C46 2(3) . . . 2_567 ?
C30 N3 C28 C27 0(3) . . . . ?
C30 N3 C28 C20 177.0(19) . . . . ?
C30 C29 C34 C33 2(4) . . . . ?
C30 C31 C32 C33 3(4) . . . . ?
C36 C37 C38 C39 3(3) . . . . ?
C36 C41 C40 C39 -1(3) . . . . ?
C34 C29 C30 N3 177(2) . . . . ?
C34 C29 C30 C31 2(3) . . . . ?
C34 C33 C32 C31 1(4) . . . . ?
C45 C44 C43 O6 179.8(17) . . . . ?
C45 C44 C43 O5 1(3) . . . . ?
C45 C44 C46 C45 -1(3) . . . 2_567 ?
C19 C18 C17 N1 1(3) . . . . ?
C42 C39 C40 C41 -166.7(18) . . . . ?
C42 C39 C38 C37 166.1(18) . . . . ?
C35 C36 C41 C40 168.4(18) . . . . ?
C41 C36 C35 O1 10(3) . . . . ?
C41 C36 C35 O2 -172.7(19) . . . . ?
C40 C39 C42 O3 -9(3) . . . . ?
C40 C39 C42 O4 160.6(18) . . . . ?
C40 C39 C42 Eu1 81(4) . . . 2_647 ?
C40 C39 C38 C37 -8(3) . . . . ?
C27 N4 C29 C30 -1(3) . . . . ?
C27 N4 C29 C34 -178(2) . . . . ?
C27 C28 C20 C19 -178(2) . . . . ?
C27 C28 C20 C21 -3(3) . . . . ?
C27 C23 C22 N2 177.7(19) . . . . ?
C27 C23 C22 C21 -5(3) . . . . ?
C27 C23 C24 C25 -179(2) . . . . ?
C23 C22 C21 N1 179.0(19) . . . . ?
C23 C22 C21 C20 0(3) . . . . ?
C38 C37 C36 C35 -169.4(19) . . . . ?
C38 C37 C36 C41 4(3) . . . . ?
C38 C39 C42 O3 177.0(18) . . . . ?
C38 C39 C42 O4 -14(3) . . . . ?
C38 C39 C42 Eu1 -93(4) . . . 2_647 ?
C38 C39 C40 C41 7(3) . . . . ?
C22 N2 C26 C25 0(3) . . . . ?
C22 C23 C24 C25 -3(4) . . . . ?
C22 C21 C20 C28 3(3) . . . . ?
C22 C21 C20 C19 179(2) . . . . ?
C24 C23 C22 N2 2(3) . . . . ?
C24 C23 C22 C21 180(2) . . . . ?
C24 C25 C26 N2 -1(4) . . . . ?
C21 N1 C17 C18 0(3) . . . . ?
C32 C31 C30 N3 -180(2) . . . . ?
C32 C31 C30 C29 -5(3) . . . . ?
C26 N2 C22 C23 0(3) . . . . ?
C26 N2 C22 C21 -177.9(19) . . . . ?
C26 C25 C24 C23 3(4) . . . . ?
C20 C28 C27 N4 -178(2) . . . . ?
C20 C28 C27 C23 -2(3) . . . . ?
C20 C19 C18 C17 0(4) . . . . ?
C18 C19 C20 C28 175(2) . . . . ?
C18 C19 C20 C21 0(4) . . . . ?
C17 N1 C21 C22 -178.5(18) . . . . ?
C17 N1 C21 C20 0(3) . . . . ?
Eu1 O6 C43 O5 7(5) . . . . ?
Eu1 O6 C43 C44 -172(2) . . . . ?
Eu1 O3 C42 O4 -14.3(19) 2_647 . . . ?
Eu1 O3 C42 C39 154.5(16) 2_647 . . . ?
Eu1 O1 C35 O2 95(3) . . . . ?
Eu1 O1 C35 C36 -88(3) . . . . ?
Eu1 O5 C43 O6 48(6) 2_557 . . . ?
Eu1 O5 C43 C44 -134(5) 2_557 . . . ?
Eu1 O4 C42 O3 14.4(19) 2_647 . . . ?
Eu1 O4 C42 C39 -154.8(15) 2_647 . . . ?
Eu1 O2 C35 O1 -58(5) 2_657 . . . ?
Eu1 O2 C35 C36 124(3) 2_657 . . . ?
Eu1 N1 C21 C22 -11(2) . . . . ?
Eu1 N1 C21 C20 167.7(14) . . . . ?
Eu1 N1 C17 C18 -168.1(16) . . . . ?
Eu1 N2 C22 C23 -167.1(15) . . . . ?
Eu1 N2 C22 C21 15(2) . . . . ?
Eu1 N2 C26 C25 165.9(18) . . . . ?
C4A C5A C6A C16A 0.1(10) . . . . ?
C4A C5A C6A C7A -179.9(5) . . . . ?
C4A C3A C15A C16A -0.2(14) . . . . ?
C4A C3A C15A C13A 179.9(12) . . . . ?
C5A C4A C3A C2A 180.0(6) . . . . ?
C5A C4A C3A C15A 0.0(11) . . . . ?
C5A C6A C7A C8A 180.0(10) . . . . ?
C10A C16A C6A C5A -180.0(10) . . . . ?
C10A C16A C6A C7A 0.0 . . . . ?
C10A C16A C15A C3A -180.0(7) . . . . ?
C10A C16A C15A C13A -0.1(15) . . . . ?
C10A C11A C12A C13A -1(3) . . . . ?
C16A C10A C9A C8A 0.0 . . . . ?
C16A C10A C11A C12A 1(2) . . . . ?
C16A C6A C7A C8A 0.0 . . . . ?
C16A C15A C13A C12A -0.1(17) . . . . ?
C16A C15A C13A C14A -179.9(14) . . . . ?
C6A C16A C15A C3A 0.3(16) . . . . ?
C6A C16A C15A C13A -179.8(8) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C9A C10A C16A C6A 0.0 . . . . ?
C9A C10A C16A C15A -179.7(14) . . . . ?
C9A C10A C11A C12A -179.8(15) . . . . ?
C11A C10A C16A C6A 179.6(14) . . . . ?
C11A C10A C16A C15A -0.2(14) . . . . ?
C11A C10A C9A C8A -179.6(14) . . . . ?
C11A C12A C13A C14A -179.7(15) . . . . ?
C11A C12A C13A C15A 0(2) . . . . ?
C14A C1A C2A C3A 0.0 . . . . ?
C1A C14A C13A C12A -179.8(16) . . . . ?
C1A C14A C13A C15A 0.0 . . . . ?
C1A C2A C3A C4A -179.9(13) . . . . ?
C1A C2A C3A C15A 0.0 . . . . ?
C2A C3A C15A C16A 179.9(15) . . . . ?
C2A C3A C15A C13A 0.0 . . . . ?
C3A C4A C5A C6A 0.0(10) . . . . ?
C3A C15A C13A C12A 179.8(16) . . . . ?
C3A C15A C13A C14A 0.0 . . . . ?
C15A C16A C6A C5A -0.2(13) . . . . ?
C15A C16A C6A C7A 179.7(14) . . . . ?
C13A C14A C1A C2A 0.0 . . . . ?
C4 C5 C6 C16 -24(8) . . . . ?
C4 C5 C6 C7 168(6) . . . . ?
C4 C3 C15 C16 2(9) . . . . ?
C4 C3 C15 C13 174(8) . . . . ?
C5 C4 C3 C2 164(6) . . . . ?
C5 C4 C3 C15 -10(10) . . . . ?
C5 C6 C7 C8 168(9) . . . . ?
C10 C16 C6 C5 -168(8) . . . . ?
C10 C16 C6 C7 0.0 . . . . ?
C10 C16 C15 C3 180(6) . . . . ?
C10 C16 C15 C13 7(7) . . . . ?
C10 C11 C12 C13 -6(16) . . . . ?
C16 C10 C9 C8 0.0 . . . . ?
C16 C10 C11 C12 8(13) . . . . ?
C16 C6 C7 C8 0.0 . . . . ?
C16 C15 C13 C12 -5(9) . . . . ?
C16 C15 C13 C14 172(6) . . . . ?
C6 C16 C15 C3 -5(8) . . . . ?
C6 C16 C15 C13 -177(6) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C9 C10 C16 C6 0.0 . . . . ?
C9 C10 C16 C15 176(7) . . . . ?
C9 C10 C11 C12 -176(8) . . . . ?
C11 C10 C16 C6 175(9) . . . . ?
C11 C10 C16 C15 -9(8) . . . . ?
C11 C10 C9 C8 -176(9) . . . . ?
C11 C12 C13 C14 -173(8) . . . . ?
C11 C12 C13 C15 5(13) . . . . ?
C14 C1 C2 C3 0.0 . . . . ?
C1 C14 C13 C12 177(9) . . . . ?
C1 C14 C13 C15 0.0 . . . . ?
C1 C2 C3 C4 -174(8) . . . . ?
C1 C2 C3 C15 0.0 . . . . ?
C2 C3 C15 C16 -172(6) . . . . ?
C2 C3 C15 C13 0.0 . . . . ?
C3 C4 C5 C6 21(9) . . . . ?
C3 C15 C13 C12 -177(9) . . . . ?
C3 C15 C13 C14 0.0 . . . . ?
C15 C16 C6 C5 16(8) . . . . ?
C15 C16 C6 C7 -176(7) . . . . ?
C13 C14 C1 C2 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
_vrf_PLAT023_240426lu_lgpz233381_0m 
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.55 Ang-1
RESPONSE: A full set of data was collected, however the very high angle 
data was poor and was omitted. This alert is due to low quality crystal 
that weakly diffracted.
;
_vrf_PLAT088_240426lu_lgpz233381_0m 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.42 Note
RESPONSE: Due to weak diffraction,unaccounted twinning and disorder.
;
_vrf_PLAT342_240426lu_lgpz233381_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03033 Ang.
RESPONSE: Due to weak diffraction,unaccounted twinning and disorder.
;
_vrf_PLAT971_240426lu_lgpz233381_0m 
;
PROBLEM: Check Calcd Resid. Dens.  1.09Ang From Eu1             4.10 eA-3
RESPONSE: There is no chemically sensible species corresponding to this 
residual density peak. As the sample has been heated, such residual density
may caused by unaccounted for twinning.
;
_vrf_PLAT973_240426lu_lgpz233381_0m 
;
PROBLEM: Check Calcd Positive Resid. Density on       Eu1       1.90 eA-3
RESPONSE: There is no chemically sensible species corresponding to this 
residual density peak. As the sample has been heated, such residual density
may caused by unaccounted for twinning.
;
_vrf_THETM01_240426lu_lgpz233381_0m 
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.55 Ang-1
RESPONSE: A full set of data was collected, however the very high angle 
data was poor and was omitted. This alert is due to low quality crystal 
that weakly diffracted.
;
####################################################################### 
# 
# 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_DZU-500(Tb)-Pyrene
_database_code_depnum_ccdc_archive 'CCDC 2442528'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2025-07-06 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_audit_creation_date             2025-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
# start Validation Reply Form
_vrf_PLAT088_250526ha_z2222686_2_zcs_0m 
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.90 Note
RESPONSE: The reflections to parameters ratio is low due to the
 number of refined parameters necessary to describe the disorder
 and the weakly diffracting nature of the crystal at high angle.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 N4 O7 Tb, 0.5(C16 H10)'
_chemical_formula_sum            'C38 H23 N4 O7 Tb'
_chemical_formula_weight         806.52
_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 0.0181 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                   9.6431(15)
_cell_length_b                   10.1993(15)
_cell_length_c                   16.139(3)
_cell_angle_alpha                108.487(6)
_cell_angle_beta                 96.165(7)
_cell_angle_gamma                94.917(6)
_cell_volume                     1484.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.516
_cell_measurement_theta_min      4.609
_shelx_estimated_absorpt_T_max   0.321
_shelx_estimated_absorpt_T_min   0.245
_exptl_absorpt_coefficient_mu    12.253
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0966 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.7788.
The λ/2 correction factor is Not present.
;
_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    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17615
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.572
_diffrn_reflns_theta_min         2.917
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4929
_reflns_number_total             5283
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     1124
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+4.1369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1086
_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
 C32-C31 = C33-C32 = C34-C33 = C35-C34 = C36-C35 = C37-C36 = C38-C37 = C39-C38
 = C40-C39 = C41-C40 = C46-C41 = C46-C37 = C46-C45 = C45-C34 = C45-C44 = C44-
 C31 = C44-C43 = C43-C42 = C42-C41
 1.395 with sigma of 0.01
 C45-C33 \\sim C33-C31 \\sim C34-C32 \\sim C44-C32 \\sim C45-C31 \\sim C44-C34
 with sigma of 0.01
 C45-C35 \\sim C37-C35 \\sim C36-C34 \\sim C46-C36 \\sim C45-C37 \\sim C46-C34
 with sigma of 0.01
 C41-C37 \\sim C39-C37 \\sim C46-C38 \\sim C40-C38 \\sim C41-C39 \\sim C46-C40
 with sigma of 0.01
 C46-C44 \\sim C45-C41 \\sim C46-C42 \\sim C43-C41 \\sim C44-C42 \\sim C45-C43
 with sigma of 0.01
3. Restrained planarity
 C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46
 with sigma of 0.02
 C36A, C31A, C32A, C44A, C33A, C43A, C45A, C34A, C42A, C46A, C35A, C41A, C37A,
 C40A, C38A, C39A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim
C45A \\sim C46A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Same fragment restrains
{C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A,
C44A, C45A, C46A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46}
6. Others
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=0.5*(1-FVAR(2))
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(C45)=Sof(C46)=0.5*FVAR(2)
7.a Rotating group:
 O7(H7A,H7B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30),
  C31A(H31A), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A), C38A(H38A),
 C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.25999(2) 0.56919(3) 0.60963(2) 0.01571(11) Uani 1 1 d . . . . .
O1 O 0.2918(4) 0.4071(4) 0.6942(3) 0.0279(8) Uani 1 1 d . . . . .
O2 O 0.4704(3) 0.4582(4) 0.6316(2) 0.0247(7) Uani 1 1 d . . . . .
O3 O 0.4301(4) -0.2598(4) 0.6141(3) 0.0290(8) Uani 1 1 d . . . . .
O4 O 0.6490(4) -0.2149(4) 0.5894(3) 0.0348(9) Uani 1 1 d . . . . .
O5 O 0.1158(3) 0.6934(4) 0.5460(2) 0.0268(8) Uani 1 1 d . . . . .
O6 O -0.0972(3) 0.6257(4) 0.4657(2) 0.0267(8) Uani 1 1 d . . . . .
O7 O 0.3291(3) 0.4829(4) 0.4683(2) 0.0213(7) Uani 1 1 d . . . . .
H7A H 0.356520 0.400890 0.460702 0.032 Uiso 1 1 d R U . . .
H7B H 0.404033 0.535120 0.465602 0.032 Uiso 1 1 d R U . . .
N1 N 0.0700(4) 0.6226(4) 0.7089(3) 0.0194(8) Uani 1 1 d . . . . .
N2 N 0.3447(4) 0.7085(5) 0.7743(3) 0.0238(9) Uani 1 1 d . . . . .
N3 N -0.0594(4) 0.8258(5) 0.9978(3) 0.0243(9) Uani 1 1 d . . . . .
N4 N 0.2297(4) 0.9043(5) 1.0661(3) 0.0251(9) Uani 1 1 d . . . . .
C1 C -0.0653(5) 0.5790(6) 0.6764(3) 0.0249(11) Uani 1 1 d . . . . .
H1 H -0.089125 0.534034 0.614509 0.030 Uiso 1 1 calc R U . . .
C2 C -0.1728(5) 0.5956(6) 0.7277(3) 0.0276(11) Uani 1 1 d . . . . .
H2 H -0.267080 0.558846 0.701873 0.033 Uiso 1 1 calc R U . . .
C3 C -0.1406(5) 0.6662(6) 0.8168(4) 0.0276(11) Uani 1 1 d . . . . .
H3 H -0.212816 0.680508 0.853231 0.033 Uiso 1 1 calc R U . . .
C4 C -0.0003(5) 0.7167(5) 0.8533(3) 0.0218(10) Uani 1 1 d . . . . .
C5 C 0.1025(5) 0.6911(5) 0.7972(3) 0.0196(9) Uani 1 1 d . . . . .
C6 C 0.2512(5) 0.7343(5) 0.8313(3) 0.0221(10) Uani 1 1 d . . . . .
C7 C 0.2928(5) 0.8010(5) 0.9234(3) 0.0221(10) Uani 1 1 d . . . . .
C8 C 0.4366(5) 0.8319(6) 0.9548(4) 0.0304(12) Uani 1 1 d . . . . .
H8 H 0.468192 0.872007 1.016312 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5313(5) 0.8039(6) 0.8963(4) 0.0311(12) Uani 1 1 d . . . . .
H9 H 0.629461 0.825593 0.916499 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4811(5) 0.7423(6) 0.8057(3) 0.0258(11) Uani 1 1 d . . . . .
H10 H 0.547345 0.724039 0.765175 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0409(5) 0.7945(6) 0.9473(3) 0.0246(11) Uani 1 1 d . . . . .
C12 C 0.1862(5) 0.8342(5) 0.9817(3) 0.0231(10) Uani 1 1 d . . . . .
C13 C -0.0169(5) 0.8963(5) 1.0844(3) 0.0230(10) Uani 1 1 d . . . . .
C14 C -0.1170(6) 0.9319(6) 1.1433(4) 0.0287(11) Uani 1 1 d . . . . .
H14 H -0.214486 0.906432 1.121969 0.034 Uiso 1 1 calc R U . . .
C15 C -0.0739(6) 1.0024(6) 1.2302(4) 0.0324(12) Uani 1 1 d . . . . .
H15 H -0.141893 1.026724 1.269102 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0706(6) 1.0401(6) 1.2638(4) 0.0336(12) Uani 1 1 d . . . . .
H16 H 0.098684 1.088356 1.324965 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1696(6) 1.0080(6) 1.2094(4) 0.0307(12) Uani 1 1 d . . . . .
H17 H 0.266462 1.034492 1.232527 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1293(5) 0.9361(6) 1.1196(3) 0.0264(11) Uani 1 1 d . . . . .
C19 C 0.4591(5) 0.2451(5) 0.6645(3) 0.0240(10) Uani 1 1 d . . . . .
C20 C 0.5643(5) 0.1957(6) 0.6157(4) 0.0282(11) Uani 1 1 d . . . . .
H20 H 0.615905 0.254381 0.591315 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5948(5) 0.0599(6) 0.6023(4) 0.0291(12) Uani 1 1 d . . . . .
H21 H 0.667786 0.026697 0.569155 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5192(5) -0.0266(5) 0.6370(4) 0.0247(11) Uani 1 1 d . . . . .
C23 C 0.4239(5) 0.0279(6) 0.6936(4) 0.0305(12) Uani 1 1 d . . . . .
H23 H 0.379445 -0.027558 0.723068 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3936(6) 0.1623(6) 0.7070(4) 0.0319(12) Uani 1 1 d . . . . .
H24 H 0.327776 0.198704 0.745316 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4061(5) 0.3787(5) 0.6654(3) 0.0225(10) Uani 1 1 d . . . . .
C26 C 0.5362(5) -0.1791(5) 0.6111(3) 0.0207(10) Uani 1 1 d . . . . .
C27 C 0.0068(5) 0.7155(5) 0.5044(3) 0.0201(10) Uani 1 1 d . . . . .
C28 C 0.0026(5) 0.8631(5) 0.5011(3) 0.0194(9) Uani 1 1 d . . . . .
C29 C 0.1214(5) 0.9609(5) 0.5340(4) 0.0260(11) Uani 1 1 d . . . . .
H29 H 0.205190 0.934983 0.557698 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1192(5) 1.0978(6) 0.5326(4) 0.0280(11) Uani 1 1 d . . . . .
H30 H 0.201385 1.163563 0.554837 0.034 Uiso 1 1 calc R U . . .
C31A C -0.301(2) 0.4037(7) 0.9000(7) 0.059(4) Uani 0.221(4) 1 d D U P A -2
H31A H -0.348812 0.354358 0.842320 0.070 Uiso 0.221(4) 1 calc R U P A -2
C32A C -0.378(2) 0.4531(7) 0.9692(8) 0.063(5) Uani 0.221(4) 1 d D U P A -2
H32A H -0.477611 0.437426 0.958562 0.075 Uiso 0.221(4) 1 calc R U P A -2
C33A C -0.308(2) 0.5262(9) 1.0547(9) 0.063(4) Uani 0.221(4) 1 d D U P A -2
H33A H -0.360609 0.560097 1.102007 0.076 Uiso 0.221(4) 1 calc R U P A -2
C34A C -0.161(2) 0.5487(9) 1.0694(8) 0.056(3) Uani 0.221(4) 1 d D U P A -2
C35A C -0.092(2) 0.6218(12) 1.1551(9) 0.056(4) Uani 0.221(4) 1 d D U P A -2
H35A H -0.145449 0.655269 1.202000 0.068 Uiso 0.221(4) 1 calc R U P A -2
C36A C 0.055(2) 0.6453(12) 1.1711(10) 0.055(4) Uani 0.221(4) 1 d D U P A -2
H36A H 0.101969 0.694782 1.228929 0.066 Uiso 0.221(4) 1 calc R U P A -2
C37A C 0.133(2) 0.5954(12) 1.1011(10) 0.055(3) Uani 0.221(4) 1 d D U P A -2
C38A C 0.281(2) 0.6194(15) 1.1177(12) 0.059(4) Uani 0.221(4) 1 d D U P A -2
H38A H 0.327147 0.668925 1.175733 0.070 Uiso 0.221(4) 1 calc R U P A -2
C39A C 0.359(2) 0.5704(16) 1.0490(13) 0.062(4) Uani 0.221(4) 1 d D U P A -2
H39A H 0.458945 0.586512 1.060180 0.075 Uiso 0.221(4) 1 calc R U P A -2
C40A C 0.291(2) 0.4973(16) 0.9634(13) 0.059(4) Uani 0.221(4) 1 d D U P A -2
H40A H 0.344410 0.464027 0.916632 0.071 Uiso 0.221(4) 1 calc R U P A -2
C41A C 0.144(2) 0.4733(12) 0.9467(10) 0.055(3) Uani 0.221(4) 1 d D U P A -2
C42A C 0.073(2) 0.3997(14) 0.8606(10) 0.057(4) Uani 0.221(4) 1 d D U P A -2
H42A H 0.126336 0.366141 0.813550 0.069 Uiso 0.221(4) 1 calc R U P A -2
C43A C -0.074(2) 0.3762(12) 0.8446(9) 0.056(3) Uani 0.221(4) 1 d D U P A -2
H43A H -0.120596 0.326754 0.786714 0.067 Uiso 0.221(4) 1 calc R U P A -2
C44A C -0.153(2) 0.4262(8) 0.9148(8) 0.055(3) Uani 0.221(4) 1 d D U P A -2
C45A C -0.084(2) 0.4992(8) 1.0001(8) 0.053(3) Uani 0.221(4) 1 d D U P A -2
C46A C 0.065(2) 0.5229(10) 1.0162(9) 0.054(3) Uani 0.221(4) 1 d D U P A -2
C31 C -0.016(2) 0.6435(16) 1.1932(15) 0.050(4) Uani 0.279(4) 1 d D U P A -1
H31 H -0.082068 0.667663 1.233263 0.060 Uiso 0.279(4) 1 calc R U P A -1
C32 C 0.127(2) 0.6820(16) 1.2234(14) 0.057(4) Uani 0.279(4) 1 d D U P A -1
H32 H 0.158300 0.732035 1.284058 0.069 Uiso 0.279(4) 1 calc R U P A -1
C33 C 0.226(2) 0.6474(17) 1.1648(15) 0.057(4) Uani 0.279(4) 1 d D U P A -1
H33 H 0.323639 0.673595 1.185529 0.069 Uiso 0.279(4) 1 calc R U P A -1
C34 C 0.180(2) 0.574(2) 1.0753(15) 0.056(3) Uani 0.279(4) 1 d D U P A -1
C35 C 0.279(2) 0.539(2) 1.0172(16) 0.062(4) Uani 0.279(4) 1 d D U P A -1
H35 H 0.376363 0.565053 1.038600 0.074 Uiso 0.279(4) 1 calc R U P A -1
C36 C 0.234(2) 0.465(2) 0.9276(16) 0.059(4) Uani 0.279(4) 1 d D U P A -1
H36 H 0.301360 0.440777 0.888033 0.071 Uiso 0.279(4) 1 calc R U P A -1
C37 C 0.090(2) 0.427(2) 0.8965(15) 0.054(3) Uani 0.279(4) 1 d D U P A -1
C38 C 0.045(2) 0.353(2) 0.8066(15) 0.054(4) Uani 0.279(4) 1 d D U P A -1
H38 H 0.112573 0.330912 0.767024 0.064 Uiso 0.279(4) 1 calc R U P A -1
C39 C -0.098(2) 0.313(2) 0.7754(15) 0.059(4) Uani 0.279(4) 1 d D U P A -1
H39 H -0.127360 0.262902 0.714648 0.071 Uiso 0.279(4) 1 calc R U P A -1
C40 C -0.197(2) 0.347(2) 0.8333(15) 0.057(4) Uani 0.279(4) 1 d D U P A -1
H40 H -0.294548 0.319368 0.811829 0.069 Uiso 0.279(4) 1 calc R U P A -1
C41 C -0.153(2) 0.420(2) 0.9231(15) 0.055(3) Uani 0.279(4) 1 d D U P A -1
C42 C -0.253(2) 0.456(2) 0.9819(15) 0.060(3) Uani 0.279(4) 1 d D U P A -1
H42 H -0.350243 0.430335 0.960669 0.072 Uiso 0.279(4) 1 calc R U P A -1
C43 C -0.208(2) 0.530(2) 1.0716(15) 0.058(4) Uani 0.279(4) 1 d D U P A -1
H43 H -0.275182 0.553432 1.111035 0.070 Uiso 0.279(4) 1 calc R U P A -1
C44 C -0.063(2) 0.5690(19) 1.1034(15) 0.053(3) Uani 0.279(4) 1 d D U P A -1
C45 C 0.036(2) 0.5350(19) 1.0449(14) 0.052(3) Uani 0.279(4) 1 d D U P A -1
C46 C -0.009(2) 0.460(2) 0.9543(14) 0.052(3) Uani 0.279(4) 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.474(3) . ?
Tb1 O2 2.453(3) . ?
Tb1 O3 2.268(3) 1_565 ?
Tb1 O5 2.327(3) . ?
Tb1 O6 2.328(4) 2_566 ?
Tb1 O7 2.361(3) . ?
Tb1 N1 2.543(4) . ?
Tb1 N2 2.587(5) . ?
O1 C25 1.262(6) . ?
O2 C25 1.269(6) . ?
O3 C26 1.271(6) . ?
O4 C26 1.229(6) . ?
O5 C27 1.262(6) . ?
O6 C27 1.257(6) . ?
O7 H7A 0.8747 . ?
O7 H7B 0.8740 . ?
N1 C1 1.335(6) . ?
N1 C5 1.361(6) . ?
N2 C6 1.339(6) . ?
N2 C10 1.332(6) . ?
N3 C11 1.326(6) . ?
N3 C13 1.351(7) . ?
N4 C12 1.324(7) . ?
N4 C18 1.358(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(7) . ?
C4 C5 1.399(7) . ?
C4 C11 1.464(7) . ?
C5 C6 1.456(6) . ?
C6 C7 1.420(7) . ?
C7 C8 1.397(7) . ?
C7 C12 1.456(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.408(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.424(7) . ?
C13 C14 1.416(7) . ?
C13 C18 1.434(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.356(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.413(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.356(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(8) . ?
C19 C20 1.381(7) . ?
C19 C24 1.397(7) . ?
C19 C25 1.492(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(7) . ?
C22 C23 1.391(8) . ?
C22 C26 1.505(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(8) . ?
C24 H24 0.9500 . ?
C27 C28 1.526(6) . ?
C28 C29 1.388(7) . ?
C28 C30 1.384(7) 2_576 ?
C29 H29 0.9500 . ?
C29 C30 1.406(7) . ?
C30 H30 0.9500 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.390(10) . ?
C31A C44A 1.408(10) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.404(11) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.404(10) . ?
C34A C35A 1.403(10) . ?
C34A C45A 1.394(9) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.401(11) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.409(10) . ?
C37A C38A 1.406(10) . ?
C37A C46A 1.391(9) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.395(11) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.402(11) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.402(10) . ?
C41A C42A 1.415(10) . ?
C41A C46A 1.404(9) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.402(11) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.418(10) . ?
C44A C45A 1.402(9) . ?
C45A C46A 1.417(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(8) . ?
C31 C44 1.408(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(8) . ?
C34 C35 1.401(8) . ?
C34 C45 1.395(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.406(8) . ?
C37 C38 1.405(8) . ?
C37 C46 1.394(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.400(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.403(8) . ?
C41 C42 1.412(8) . ?
C41 C46 1.403(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.402(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.415(8) . ?
C44 C45 1.402(7) . ?
C45 C46 1.416(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 N1 78.35(12) . . ?
O1 Tb1 N2 70.08(13) . . ?
O2 Tb1 O1 52.90(11) . . ?
O2 Tb1 N1 127.59(12) . . ?
O2 Tb1 N2 80.87(12) . . ?
O3 Tb1 O1 123.00(12) 1_565 . ?
O3 Tb1 O2 79.77(12) 1_565 . ?
O3 Tb1 O5 83.30(12) 1_565 . ?
O3 Tb1 O6 152.25(13) 1_565 2_566 ?
O3 Tb1 O7 78.18(13) 1_565 . ?
O3 Tb1 N1 120.29(13) 1_565 . ?
O3 Tb1 N2 73.05(13) 1_565 . ?
O5 Tb1 O1 150.38(12) . . ?
O5 Tb1 O2 155.84(12) . . ?
O5 Tb1 O6 86.47(12) . 2_566 ?
O5 Tb1 O7 84.90(12) . . ?
O5 Tb1 N1 76.06(12) . . ?
O5 Tb1 N2 110.47(13) . . ?
O6 Tb1 O1 75.24(12) 2_566 . ?
O6 Tb1 O2 100.71(12) 2_566 . ?
O6 Tb1 O7 75.25(12) 2_566 . ?
O6 Tb1 N1 81.69(13) 2_566 . ?
O6 Tb1 N2 134.66(12) 2_566 . ?
O7 Tb1 O1 111.86(12) . . ?
O7 Tb1 O2 74.89(11) . . ?
O7 Tb1 N1 150.88(12) . . ?
O7 Tb1 N2 145.11(12) . . ?
N1 Tb1 N2 63.62(12) . . ?
C25 O1 Tb1 91.5(3) . . ?
C25 O2 Tb1 92.3(3) . . ?
C26 O3 Tb1 171.2(3) . 1_545 ?
C27 O5 Tb1 157.2(3) . . ?
C27 O6 Tb1 169.6(3) . 2_566 ?
Tb1 O7 H7A 109.7 . . ?
Tb1 O7 H7B 109.5 . . ?
H7A O7 H7B 104.3 . . ?
C1 N1 Tb1 120.8(3) . . ?
C1 N1 C5 117.7(4) . . ?
C5 N1 Tb1 121.5(3) . . ?
C6 N2 Tb1 119.7(3) . . ?
C10 N2 Tb1 121.2(3) . . ?
C10 N2 C6 118.7(4) . . ?
C11 N3 C13 116.6(4) . . ?
C12 N4 C18 117.0(4) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(5) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C11 122.0(4) . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 C11 119.7(4) . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 116.5(4) . . ?
C4 C5 C6 121.2(4) . . ?
N2 C6 C5 118.5(4) . . ?
N2 C6 C7 122.1(4) . . ?
C7 C6 C5 119.4(4) . . ?
C6 C7 C12 119.7(4) . . ?
C8 C7 C6 118.0(4) . . ?
C8 C7 C12 122.3(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(5) . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.8(5) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N3 C11 C4 118.5(4) . . ?
N3 C11 C12 122.1(5) . . ?
C12 C11 C4 119.4(4) . . ?
N4 C12 C7 117.5(4) . . ?
N4 C12 C11 122.1(4) . . ?
C11 C12 C7 120.3(4) . . ?
N3 C13 C14 120.3(5) . . ?
N3 C13 C18 121.6(4) . . ?
C14 C13 C18 118.1(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
N4 C18 C13 120.6(5) . . ?
N4 C18 C17 119.3(5) . . ?
C17 C18 C13 120.1(5) . . ?
C20 C19 C24 119.1(5) . . ?
C20 C19 C25 121.0(4) . . ?
C24 C19 C25 119.7(5) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.2(5) . . ?
C21 C22 C26 120.3(5) . . ?
C23 C22 C26 120.4(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
O1 C25 Tb1 61.8(2) . . ?
O1 C25 O2 120.3(4) . . ?
O1 C25 C19 119.6(4) . . ?
O2 C25 Tb1 60.9(2) . . ?
O2 C25 C19 119.9(4) . . ?
C19 C25 Tb1 160.0(3) . . ?
O3 C26 C22 115.9(4) . . ?
O4 C26 O3 125.8(5) . . ?
O4 C26 C22 118.3(4) . . ?
O5 C27 C28 116.8(4) . . ?
O6 C27 O5 125.0(4) . . ?
O6 C27 C28 118.2(4) . . ?
C29 C28 C27 119.9(4) . . ?
C30 C28 C27 120.9(4) 2_576 . ?
C30 C28 C29 119.2(5) 2_576 . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C30 C29 120.1(5) 2_576 . ?
C28 C30 H30 119.9 2_576 . ?
C29 C30 H30 119.9 . . ?
C32A C31A H31A 119.8 . . ?
C32A C31A C44A 120.5(6) . . ?
C44A C31A H31A 119.8 . . ?
C31A C32A H32A 119.9 . . ?
C31A C32A C33A 120.3(6) . . ?
C33A C32A H32A 119.9 . . ?
C32A C33A H33A 120.4 . . ?
C34A C33A C32A 119.3(7) . . ?
C34A C33A H33A 120.4 . . ?
C35A C34A C33A 118.9(7) . . ?
C45A C34A C33A 120.5(6) . . ?
C45A C34A C35A 120.6(6) . . ?
C34A C35A H35A 120.2 . . ?
C36A C35A C34A 119.7(6) . . ?
C36A C35A H35A 120.2 . . ?
C35A C36A H36A 120.1 . . ?
C35A C36A C37A 119.8(6) . . ?
C37A C36A H36A 120.1 . . ?
C38A C37A C36A 119.5(7) . . ?
C46A C37A C36A 120.5(6) . . ?
C46A C37A C38A 120.0(6) . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 119.9(7) . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C38A C39A C40A 120.1(6) . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0(7) . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A C42A 120.6(7) . . ?
C40A C41A C46A 119.6(6) . . ?
C46A C41A C42A 119.8(6) . . ?
C41A C42A H42A 119.9 . . ?
C43A C42A C41A 120.2(6) . . ?
C43A C42A H42A 119.9 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0(6) . . ?
C44A C43A H43A 120.0 . . ?
C31A C44A C43A 120.9(7) . . ?
C45A C44A C31A 119.3(6) . . ?
C45A C44A C43A 119.8(6) . . ?
C34A C45A C44A 120.2(5) . . ?
C34A C45A C46A 119.7(5) . . ?
C44A C45A C46A 120.1(5) . . ?
C37A C46A C41A 120.3(5) . . ?
C37A C46A C45A 119.6(5) . . ?
C41A C46A C45A 120.1(5) . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C44 120.3(6) . . ?
C44 C31 H31 119.8 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(6) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(6) . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 119.1(7) . . ?
C45 C34 C33 120.2(5) . . ?
C45 C34 C35 120.6(5) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(6) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.7(6) . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 119.6(7) . . ?
C46 C37 C36 120.6(5) . . ?
C46 C37 C38 119.8(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(6) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(6) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(6) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 120.4(7) . . ?
C40 C41 C46 119.7(5) . . ?
C46 C41 C42 119.9(5) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(6) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(6) . . ?
C44 C43 H43 119.9 . . ?
C31 C44 C43 121.0(6) . . ?
C45 C44 C31 119.2(5) . . ?
C45 C44 C43 119.8(5) . . ?
C34 C45 C44 120.4(5) . . ?
C34 C45 C46 119.5(5) . . ?
C44 C45 C46 120.1(5) . . ?
C37 C46 C41 120.3(5) . . ?
C37 C46 C45 119.7(5) . . ?
C41 C46 C45 120.0(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O4 0.87 1.80 2.629(5) 156.3 2_656 yes
O7 H7B O2 0.87 2.10 2.790(4) 135.9 2_666 yes

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 O1 C25 O2 17.7(5) . . . . ?
Tb1 O1 C25 C19 -157.2(4) . . . . ?
Tb1 O2 C25 O1 -17.9(5) . . . . ?
Tb1 O2 C25 C19 157.0(4) . . . . ?
Tb1 O5 C27 O6 -6.9(12) . . . . ?
Tb1 O5 C27 C28 173.3(6) . . . . ?
Tb1 O6 C27 O5 -30(2) 2_566 . . . ?
Tb1 O6 C27 C28 149.4(15) 2_566 . . . ?
Tb1 N1 C1 C2 175.1(4) . . . . ?
Tb1 N1 C5 C4 -177.5(3) . . . . ?
Tb1 N1 C5 C6 1.1(5) . . . . ?
Tb1 N2 C6 C5 -4.3(6) . . . . ?
Tb1 N2 C6 C7 175.2(3) . . . . ?
Tb1 N2 C10 C9 -172.6(4) . . . . ?
O5 C27 C28 C29 7.3(7) . . . . ?
O5 C27 C28 C30 -171.4(5) . . . 2_576 ?
O6 C27 C28 C29 -172.5(5) . . . . ?
O6 C27 C28 C30 8.8(7) . . . 2_576 ?
N1 C1 C2 C3 3.0(8) . . . . ?
N1 C5 C6 N2 2.1(6) . . . . ?
N1 C5 C6 C7 -177.4(4) . . . . ?
N2 C6 C7 C8 -4.1(7) . . . . ?
N2 C6 C7 C12 176.2(4) . . . . ?
N3 C11 C12 N4 0.2(8) . . . . ?
N3 C11 C12 C7 -178.3(5) . . . . ?
N3 C13 C14 C15 179.8(5) . . . . ?
N3 C13 C18 N4 0.4(8) . . . . ?
N3 C13 C18 C17 -179.5(5) . . . . ?
C1 N1 C5 C4 -0.2(7) . . . . ?
C1 N1 C5 C6 178.4(4) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C2 C3 C4 C11 179.1(5) . . . . ?
C3 C4 C5 N1 1.8(7) . . . . ?
C3 C4 C5 C6 -176.8(4) . . . . ?
C3 C4 C11 N3 -4.7(7) . . . . ?
C3 C4 C11 C12 175.4(5) . . . . ?
C4 C5 C6 N2 -179.2(4) . . . . ?
C4 C5 C6 C7 1.3(7) . . . . ?
C4 C11 C12 N4 -179.8(5) . . . . ?
C4 C11 C12 C7 1.6(7) . . . . ?
C5 N1 C1 C2 -2.2(7) . . . . ?
C5 C4 C11 N3 175.3(4) . . . . ?
C5 C4 C11 C12 -4.6(7) . . . . ?
C5 C6 C7 C8 175.4(5) . . . . ?
C5 C6 C7 C12 -4.3(7) . . . . ?
C6 N2 C10 C9 0.1(8) . . . . ?
C6 C7 C8 C9 3.3(8) . . . . ?
C6 C7 C12 N4 -175.8(4) . . . . ?
C6 C7 C12 C11 2.8(7) . . . . ?
C7 C8 C9 C10 -1.0(9) . . . . ?
C8 C7 C12 N4 4.6(8) . . . . ?
C8 C7 C12 C11 -176.8(5) . . . . ?
C8 C9 C10 N2 -0.8(9) . . . . ?
C10 N2 C6 C5 -177.1(4) . . . . ?
C10 N2 C6 C7 2.4(7) . . . . ?
C11 N3 C13 C14 -179.0(5) . . . . ?
C11 N3 C13 C18 0.4(7) . . . . ?
C11 C4 C5 N1 -178.2(4) . . . . ?
C11 C4 C5 C6 3.2(7) . . . . ?
C12 N4 C18 C13 -1.0(7) . . . . ?
C12 N4 C18 C17 179.0(5) . . . . ?
C12 C7 C8 C9 -177.0(5) . . . . ?
C13 N3 C11 C4 179.3(4) . . . . ?
C13 N3 C11 C12 -0.8(7) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C14 C13 C18 N4 179.8(5) . . . . ?
C14 C13 C18 C17 -0.1(8) . . . . ?
C14 C15 C16 C17 0.8(9) . . . . ?
C15 C16 C17 C18 -0.5(9) . . . . ?
C16 C17 C18 N4 -179.8(5) . . . . ?
C16 C17 C18 C13 0.2(8) . . . . ?
C18 N4 C12 C7 179.2(4) . . . . ?
C18 N4 C12 C11 0.7(7) . . . . ?
C18 C13 C14 C15 0.4(8) . . . . ?
C19 C20 C21 C22 0.6(8) . . . . ?
C20 C19 C24 C23 -6.2(8) . . . . ?
C20 C19 C25 Tb1 76.4(11) . . . . ?
C20 C19 C25 O1 165.0(5) . . . . ?
C20 C19 C25 O2 -10.0(7) . . . . ?
C20 C21 C22 C23 -7.2(8) . . . . ?
C20 C21 C22 C26 170.5(5) . . . . ?
C21 C22 C23 C24 7.2(8) . . . . ?
C21 C22 C26 O3 -152.0(5) . . . . ?
C21 C22 C26 O4 28.1(7) . . . . ?
C22 C23 C24 C19 -0.5(8) . . . . ?
C23 C22 C26 O3 25.7(7) . . . . ?
C23 C22 C26 O4 -154.2(5) . . . . ?
C24 C19 C20 C21 6.1(8) . . . . ?
C24 C19 C25 Tb1 -97.9(10) . . . . ?
C24 C19 C25 O1 -9.3(8) . . . . ?
C24 C19 C25 O2 175.7(5) . . . . ?
C25 C19 C20 C21 -168.2(5) . . . . ?
C25 C19 C24 C23 168.2(5) . . . . ?
C26 C22 C23 C24 -170.5(5) . . . . ?
C27 C28 C29 C30 -179.2(5) . . . . ?
C28 C29 C30 C28 0.5(9) . . . 2_576 ?
C30 C28 C29 C30 -0.5(9) 2_576 . . . ?
C31A C32A C33A C34A -0.01(17) . . . . ?
C31A C44A C45A C34A 0.0(2) . . . . ?
C31A C44A C45A C46A 180.00(13) . . . . ?
C32A C31A C44A C43A 180.00(11) . . . . ?
C32A C31A C44A C45A -0.01(17) . . . . ?
C32A C33A C34A C35A -179.99(13) . . . . ?
C32A C33A C34A C45A 0.0(2) . . . . ?
C33A C34A C35A C36A -179.98(13) . . . . ?
C33A C34A C45A C44A 0.0(2) . . . . ?
C33A C34A C45A C46A 179.99(15) . . . . ?
C34A C35A C36A C37A -0.01(18) . . . . ?
C34A C45A C46A C37A 0.0(2) . . . . ?
C34A C45A C46A C41A 180.00(15) . . . . ?
C35A C34A C45A C44A 179.99(15) . . . . ?
C35A C34A C45A C46A 0.0(2) . . . . ?
C35A C36A C37A C38A -179.99(13) . . . . ?
C35A C36A C37A C46A 0.00(19) . . . . ?
C36A C37A C38A C39A 179.98(13) . . . . ?
C36A C37A C46A C41A 180.00(13) . . . . ?
C36A C37A C46A C45A 0.0(2) . . . . ?
C37A C38A C39A C40A 0.0(2) . . . . ?
C38A C37A C46A C41A 0.0(2) . . . . ?
C38A C37A C46A C45A 180.00(15) . . . . ?
C38A C39A C40A C41A 0.0(2) . . . . ?
C39A C40A C41A C42A 180.00(15) . . . . ?
C39A C40A C41A C46A 0.0(2) . . . . ?
C40A C41A C42A C43A 179.99(15) . . . . ?
C40A C41A C46A C37A 0.0(2) . . . . ?
C40A C41A C46A C45A 180.00(15) . . . . ?
C41A C42A C43A C44A 0.0(2) . . . . ?
C42A C41A C46A C37A -179.99(15) . . . . ?
C42A C41A C46A C45A 0.0(2) . . . . ?
C42A C43A C44A C31A 179.99(13) . . . . ?
C42A C43A C44A C45A 0.0(2) . . . . ?
C43A C44A C45A C34A 180.00(15) . . . . ?
C43A C44A C45A C46A 0.0(2) . . . . ?
C44A C31A C32A C33A 0.01(11) . . . . ?
C44A C45A C46A C37A 180.00(15) . . . . ?
C44A C45A C46A C41A 0.0(2) . . . . ?
C45A C34A C35A C36A 0.0(2) . . . . ?
C46A C37A C38A C39A 0.0(2) . . . . ?
C46A C41A C42A C43A 0.0(2) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C31 C44 C45 C34 0.4(16) . . . . ?
C31 C44 C45 C46 -179.9(9) . . . . ?
C32 C31 C44 C43 -179.6(8) . . . . ?
C32 C31 C44 C45 -0.5(12) . . . . ?
C32 C33 C34 C35 -179.6(8) . . . . ?
C32 C33 C34 C45 -0.2(12) . . . . ?
C33 C34 C35 C36 179.9(10) . . . . ?
C33 C34 C45 C44 -0.1(17) . . . . ?
C33 C34 C45 C46 -179.8(9) . . . . ?
C34 C35 C36 C37 0.2(17) . . . . ?
C34 C45 C46 C37 -0.4(16) . . . . ?
C34 C45 C46 C41 179.8(12) . . . . ?
C35 C34 C45 C44 179.3(11) . . . . ?
C35 C34 C45 C46 -0.4(17) . . . . ?
C35 C36 C37 C38 179.8(11) . . . . ?
C35 C36 C37 C46 -0.9(17) . . . . ?
C36 C37 C38 C39 179.0(11) . . . . ?
C36 C37 C46 C41 -179.2(11) . . . . ?
C36 C37 C46 C45 1.0(17) . . . . ?
C37 C38 C39 C40 0.4(17) . . . . ?
C38 C37 C46 C41 0.1(17) . . . . ?
C38 C37 C46 C45 -179.7(10) . . . . ?
C38 C39 C40 C41 -0.2(17) . . . . ?
C39 C40 C41 C42 179.2(11) . . . . ?
C39 C40 C41 C46 0.0(17) . . . . ?
C40 C41 C42 C43 179.9(11) . . . . ?
C40 C41 C46 C37 0.1(17) . . . . ?
C40 C41 C46 C45 179.9(10) . . . . ?
C41 C42 C43 C44 0.2(17) . . . . ?
C42 C41 C46 C37 -179.2(11) . . . . ?
C42 C41 C46 C45 0.6(17) . . . . ?
C42 C43 C44 C31 179.7(10) . . . . ?
C42 C43 C44 C45 0.5(17) . . . . ?
C43 C44 C45 C34 179.6(11) . . . . ?
C43 C44 C45 C46 -0.7(17) . . . . ?
C44 C31 C32 C33 0.2(6) . . . . ?
C44 C45 C46 C37 180.0(12) . . . . ?
C44 C45 C46 C41 0.1(16) . . . . ?
C45 C34 C35 C36 0.4(18) . . . . ?
C46 C37 C38 C39 -0.3(17) . . . . ?
C46 C41 C42 C43 -0.8(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZU-500(Gd)-Pyrene
_database_code_depnum_ccdc_archive 'CCDC 2442527'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2025-07-06 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_audit_creation_date             2025-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Gd N4 O7, 0.5(C16 H10)'
_chemical_formula_sum            'C38 H23 Gd N4 O7'
_chemical_formula_weight         804.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.6322(5)
_cell_length_b                   10.2018(5)
_cell_length_c                   16.1078(9)
_cell_angle_alpha                71.546(2)
_cell_angle_beta                 80.518(2)
_cell_angle_gamma                84.977(2)
_cell_volume                     1479.88(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8260
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.282
_cell_measurement_theta_min      2.362
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.8541.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16132
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.318
_diffrn_reflns_theta_min         2.106
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7016
_reflns_number_total             8022
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8022
_refine_ls_number_restraints     1118
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      0.981
_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)+(0.0218P)²+3.7358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C32-C31 = C33-C32 = C34-C33 = C35-C34 = C36-C35 = C37-C36 = C38-C37 = C39-C38
 = C40-C39 = C41-C40 = C46-C41 = C46-C37 = C46-C45 = C45-C34 = C45-C44 = C44-
 C31 = C44-C43 = C43-C42 = C42-C41
 1.395 with sigma of 0.01
 C45-C33 \\sim C33-C31 \\sim C34-C32 \\sim C44-C32 \\sim C45-C31 \\sim C44-C34
 with sigma of 0.01
 C45-C35 \\sim C37-C35 \\sim C36-C34 \\sim C46-C36 \\sim C45-C37 \\sim C46-C34
 with sigma of 0.01
 C41-C37 \\sim C39-C37 \\sim C46-C38 \\sim C40-C38 \\sim C41-C39 \\sim C46-C40
 with sigma of 0.01
 C46-C44 \\sim C45-C41 \\sim C46-C42 \\sim C43-C41 \\sim C44-C42 \\sim C45-C43
 with sigma of 0.01
2. Restrained planarity
 C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46
 with sigma of 0.02
 C36A, C31A, C32A, C44A, C33A, C43A, C45A, C34A, C42A, C46A, C35A, C41A, C37A,
 C40A, C38A, C39A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim
C45A \\sim C46A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Same fragment restrains
{C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A,
C44A, C45A, C46A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46}
5. Others
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=0.5*(1-FVAR(2))
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(C45)=Sof(C46)=0.5*FVAR(2)
6.a Rotating group:
 O7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30),
  C31A(H31A), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A), C38A(H38A),
 C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Gd1 Gd 0.76037(2) 0.54003(2) 0.88969(2) 0.01310(6) Uani 1 1 d . . . . .
O1 O 0.5971(3) 0.6624(3) 0.96443(19) 0.0201(6) Uani 1 1 d . . . . .
O2 O 0.3849(3) 0.6486(3) 1.04433(19) 0.0199(6) Uani 1 1 d . . . . .
O3 O 0.9302(3) 0.3716(3) 0.8854(2) 0.0227(6) Uani 1 1 d . . . . .
O4 O 1.1478(3) 0.3012(3) 0.9124(2) 0.0294(7) Uani 1 1 d . . . . .
O5 O 0.7944(3) -0.2125(3) 0.80254(19) 0.0211(6) Uani 1 1 d . . . . .
O6 O 0.9717(3) -0.3272(3) 0.86761(19) 0.0192(6) Uani 1 1 d . . . . .
O7 O 0.8298(3) 0.4867(3) 1.03189(17) 0.0171(5) Uani 1 1 d . . . . .
H7A H 0.846084 0.562875 1.041626 0.026 Uiso 1 1 d R U . . .
H7B H 0.910701 0.441242 1.032583 0.026 Uiso 1 1 d R U . . .
N1 N 0.5694(3) 0.5834(3) 0.7902(2) 0.0158(6) Uani 1 1 d . . . . .
N2 N 0.8449(3) 0.5638(3) 0.7246(2) 0.0169(6) Uani 1 1 d . . . . .
N3 N 0.4395(4) 0.6713(4) 0.5010(2) 0.0183(7) Uani 1 1 d . . . . .
N4 N 0.7294(4) 0.6623(4) 0.4319(2) 0.0207(7) Uani 1 1 d . . . . .
C1 C 0.4343(4) 0.5954(5) 0.8229(3) 0.0200(8) Uani 1 1 d . . . . .
H1 H 0.410449 0.580093 0.884802 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3261(4) 0.6291(5) 0.7712(3) 0.0223(8) Uani 1 1 d . . . . .
H2 H 0.231218 0.638099 0.797306 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3589(4) 0.6493(4) 0.6818(3) 0.0191(8) Uani 1 1 d . . . . .
H3 H 0.286997 0.673040 0.645047 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4988(4) 0.6344(4) 0.6457(2) 0.0162(7) Uani 1 1 d . . . . .
C5 C 0.6015(4) 0.6041(4) 0.7018(2) 0.0148(7) Uani 1 1 d . . . . .
C6 C 0.7502(4) 0.5945(4) 0.6667(2) 0.0146(7) Uani 1 1 d . . . . .
C7 C 0.7926(4) 0.6204(4) 0.5757(3) 0.0171(7) Uani 1 1 d . . . . .
C8 C 0.9353(4) 0.6219(5) 0.5435(3) 0.0233(9) Uani 1 1 d . . . . .
H8 H 0.966743 0.643327 0.481832 0.028 Uiso 1 1 calc R U . . .
C9 C 1.0302(5) 0.5921(5) 0.6022(3) 0.0261(9) Uani 1 1 d . . . . .
H9 H 1.128539 0.591766 0.581699 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9810(4) 0.5622(5) 0.6922(3) 0.0228(8) Uani 1 1 d . . . . .
H10 H 1.047849 0.539642 0.732297 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6846(4) 0.6463(4) 0.5169(3) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.5397(4) 0.6516(4) 0.5514(2) 0.0163(7) Uani 1 1 d . . . . .
C13 C 0.4828(4) 0.6891(4) 0.4136(3) 0.0181(8) Uani 1 1 d . . . . .
C14 C 0.3821(5) 0.7130(5) 0.3554(3) 0.0228(8) Uani 1 1 d . . . . .
H14 H 0.284457 0.716484 0.377307 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4253(5) 0.7312(5) 0.2675(3) 0.0261(9) Uani 1 1 d . . . . .
H15 H 0.356997 0.747333 0.228652 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5697(5) 0.7264(5) 0.2333(3) 0.0265(9) Uani 1 1 d . . . . .
H16 H 0.597702 0.740257 0.171850 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6685(5) 0.7022(5) 0.2878(3) 0.0251(9) Uani 1 1 d . . . . .
H17 H 0.765352 0.696782 0.264691 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6279(5) 0.6848(4) 0.3795(3) 0.0206(8) Uani 1 1 d . . . . .
C19 C 1.0205(4) 0.1622(4) 0.8617(3) 0.0167(7) Uani 1 1 d . . . . .
C20 C 1.0950(4) 0.0401(4) 0.8976(3) 0.0212(8) Uani 1 1 d . . . . .
H20 H 1.166468 0.039744 0.931863 0.025 Uiso 1 1 calc R U . . .
C21 C 1.0657(4) -0.0812(4) 0.8839(3) 0.0201(8) Uani 1 1 d . . . . .
H21 H 1.116984 -0.164396 0.908863 0.024 Uiso 1 1 calc R U . . .
C22 C 0.9609(4) -0.0815(4) 0.8335(2) 0.0165(7) Uani 1 1 d . . . . .
C23 C 0.8950(4) 0.0438(4) 0.7908(3) 0.0213(8) Uani 1 1 d . . . . .
H23 H 0.829625 0.046032 0.752165 0.026 Uiso 1 1 calc R U . . .
C24 C 0.9250(4) 0.1648(4) 0.8051(3) 0.0198(8) Uani 1 1 d . . . . .
H24 H 0.880180 0.249897 0.776016 0.024 Uiso 1 1 calc R U . . .
C25 C 0.9085(4) -0.2135(4) 0.8323(2) 0.0154(7) Uani 1 1 d . . . . .
C26 C 1.0363(4) 0.2880(4) 0.8886(2) 0.0156(7) Uani 1 1 d . . . . .
C27 C 0.4938(4) 0.7129(4) 1.0035(2) 0.0142(7) Uani 1 1 d . . . . .
C28 C 0.4974(4) 0.8631(4) 1.0012(2) 0.0145(7) Uani 1 1 d . . . . .
C29 C 0.6187(4) 0.9362(4) 0.9669(3) 0.0206(8) Uani 1 1 d . . . . .
H29 H 0.700659 0.892755 0.943959 0.025 Uiso 1 1 calc R U . . .
C30 C 0.6219(4) 1.0727(4) 0.9657(3) 0.0203(8) Uani 1 1 d . . . . .
H30 H 0.705950 1.122037 0.942110 0.024 Uiso 1 1 calc R U . . .
C31A C 0.1909(15) 1.0358(6) 0.4665(9) 0.034(3) Uani 0.238(3) 1 d D U P A -2
H31A H 0.136946 1.050893 0.419797 0.041 Uiso 0.238(3) 1 calc R U P A -2
C32A C 0.1225(14) 1.0229(6) 0.5523(9) 0.042(4) Uani 0.238(3) 1 d D U P A -2
H32A H 0.022547 1.029230 0.563642 0.050 Uiso 0.238(3) 1 calc R U P A -2
C33A C 0.2018(15) 1.0006(7) 0.6211(8) 0.038(3) Uani 0.238(3) 1 d D U P A -2
H33A H 0.155981 0.991835 0.679416 0.046 Uiso 0.238(3) 1 calc R U P A -2
C34A C 0.3485(14) 0.9914(7) 0.6038(7) 0.030(3) Uani 0.238(3) 1 d D U P A -2
C35A C 0.4275(15) 0.9689(9) 0.6739(8) 0.030(3) Uani 0.238(3) 1 d D U P A -2
H35A H 0.380937 0.960198 0.732083 0.036 Uiso 0.238(3) 1 calc R U P A -2
C36A C 0.5736(15) 0.9596(9) 0.6575(8) 0.028(3) Uani 0.238(3) 1 d D U P A -2
H36A H 0.626815 0.944442 0.704650 0.034 Uiso 0.238(3) 1 calc R U P A -2
C37A C 0.6433(14) 0.9724(9) 0.5717(7) 0.026(2) Uani 0.238(3) 1 d D U P A -2
C38A C 0.7894(15) 0.9628(10) 0.5564(9) 0.030(3) Uani 0.238(3) 1 d D U P A -2
H38A H 0.841751 0.947673 0.603929 0.036 Uiso 0.238(3) 1 calc R U P A -2
C39A C 0.8599(14) 0.9754(11) 0.4711(9) 0.034(3) Uani 0.238(3) 1 d D U P A -2
H39A H 0.959829 0.968813 0.460704 0.041 Uiso 0.238(3) 1 calc R U P A -2
C40A C 0.7829(15) 0.9977(11) 0.4013(8) 0.036(3) Uani 0.238(3) 1 d D U P A -2
H40A H 0.830694 1.006205 0.343446 0.043 Uiso 0.238(3) 1 calc R U P A -2
C41A C 0.6355(14) 1.0074(9) 0.4162(7) 0.029(3) Uani 0.238(3) 1 d D U P A -2
C42A C 0.5548(15) 1.0302(10) 0.3457(7) 0.032(3) Uani 0.238(3) 1 d D U P A -2
H42A H 0.601036 1.038943 0.287489 0.038 Uiso 0.238(3) 1 calc R U P A -2
C43A C 0.4082(15) 1.0395(8) 0.3623(8) 0.032(3) Uani 0.238(3) 1 d D U P A -2
H43A H 0.355118 1.054703 0.315135 0.038 Uiso 0.238(3) 1 calc R U P A -2
C44A C 0.3371(13) 1.0267(6) 0.4490(7) 0.031(3) Uani 0.238(3) 1 d D U P A -2
C45A C 0.4173(13) 1.0042(6) 0.5186(7) 0.025(2) Uani 0.238(3) 1 d D U P A -2
C46A C 0.5652(13) 0.9947(7) 0.5018(7) 0.025(2) Uani 0.238(3) 1 d D U P A -2
C31 C 0.2936(18) 0.9828(13) 0.6591(10) 0.034(3) Uani 0.262(3) 1 d D U P A -1
H31 H 0.195972 0.988954 0.680206 0.041 Uiso 0.262(3) 1 calc R U P A -1
C32 C 0.3920(19) 0.9576(13) 0.7179(10) 0.034(3) Uani 0.262(3) 1 d D U P A -1
H32 H 0.361027 0.946397 0.778752 0.041 Uiso 0.262(3) 1 calc R U P A -1
C33 C 0.5355(18) 0.9491(13) 0.6869(9) 0.030(3) Uani 0.262(3) 1 d D U P A -1
H33 H 0.602336 0.932021 0.726749 0.036 Uiso 0.262(3) 1 calc R U P A -1
C34 C 0.5812(17) 0.9656(16) 0.5974(9) 0.025(2) Uani 0.262(3) 1 d D U P A -1
C35 C 0.7262(17) 0.9574(17) 0.5667(10) 0.029(3) Uani 0.262(3) 1 d D U P A -1
H35 H 0.792630 0.940552 0.606791 0.034 Uiso 0.262(3) 1 calc R U P A -1
C36 C 0.7724(17) 0.9739(17) 0.4776(10) 0.032(3) Uani 0.262(3) 1 d D U P A -1
H36 H 0.870325 0.968156 0.456911 0.038 Uiso 0.262(3) 1 calc R U P A -1
C37 C 0.6745(17) 0.9991(17) 0.4181(9) 0.026(3) Uani 0.262(3) 1 d D U P A -1
C38 C 0.7218(18) 1.0137(17) 0.3293(10) 0.031(3) Uani 0.262(3) 1 d D U P A -1
H38 H 0.819753 1.006513 0.309215 0.037 Uiso 0.262(3) 1 calc R U P A -1
C39 C 0.6249(18) 1.0391(18) 0.2696(10) 0.034(3) Uani 0.262(3) 1 d D U P A -1
H39 H 0.657038 1.048917 0.208995 0.041 Uiso 0.262(3) 1 calc R U P A -1
C40 C 0.4813(18) 1.0499(17) 0.2991(10) 0.031(3) Uani 0.262(3) 1 d D U P A -1
H40 H 0.415960 1.068814 0.258187 0.037 Uiso 0.262(3) 1 calc R U P A -1
C41 C 0.4326(17) 1.0331(17) 0.3885(9) 0.029(3) Uani 0.262(3) 1 d D U P A -1
C42 C 0.2863(18) 1.0411(18) 0.4199(10) 0.035(3) Uani 0.262(3) 1 d D U P A -1
H42 H 0.219835 1.057942 0.379883 0.042 Uiso 0.262(3) 1 calc R U P A -1
C43 C 0.2401(17) 1.0244(17) 0.5092(10) 0.032(3) Uani 0.262(3) 1 d D U P A -1
H43 H 0.142090 1.030020 0.529597 0.039 Uiso 0.262(3) 1 calc R U P A -1
C44 C 0.3382(17) 0.9989(17) 0.5698(10) 0.030(3) Uani 0.262(3) 1 d D U P A -1
C45 C 0.4833(17) 0.9905(16) 0.5386(9) 0.024(2) Uani 0.262(3) 1 d D U P A -1
C46 C 0.5301(17) 1.0071(16) 0.4485(9) 0.024(2) Uani 0.262(3) 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.338(3) . ?
Gd1 O2 2.340(3) 2_667 ?
Gd1 O3 2.276(3) . ?
Gd1 O5 2.490(3) 1_565 ?
Gd1 O6 2.458(3) 1_565 ?
Gd1 O7 2.375(3) . ?
Gd1 N1 2.555(3) . ?
Gd1 N2 2.590(3) . ?
Gd1 C25 2.817(4) 1_565 ?
O1 C27 1.249(4) . ?
O2 C27 1.258(5) . ?
O3 C26 1.269(5) . ?
O4 C26 1.230(5) . ?
O5 C25 1.267(5) . ?
O6 C25 1.270(5) . ?
O7 H7A 0.8717 . ?
O7 H7B 0.8714 . ?
N1 C1 1.332(5) . ?
N1 C5 1.358(5) . ?
N2 C6 1.359(5) . ?
N2 C10 1.330(5) . ?
N3 C12 1.323(5) . ?
N3 C13 1.359(5) . ?
N4 C11 1.328(5) . ?
N4 C18 1.353(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 C5 1.398(5) . ?
C4 C12 1.463(5) . ?
C5 C6 1.458(5) . ?
C6 C7 1.400(5) . ?
C7 C8 1.387(5) . ?
C7 C11 1.472(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.418(5) . ?
C13 C14 1.412(5) . ?
C13 C18 1.417(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.412(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.354(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.422(6) . ?
C19 C20 1.388(5) . ?
C19 C24 1.390(5) . ?
C19 C26 1.506(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(5) . ?
C22 C23 1.398(5) . ?
C22 C25 1.486(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9500 . ?
C27 C28 1.524(5) . ?
C28 C29 1.380(5) . ?
C28 C30 1.386(5) 2_677 ?
C29 H29 0.9500 . ?
C29 C30 1.389(5) . ?
C30 H30 0.9500 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.400(10) . ?
C31A C44A 1.391(9) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.398(10) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.395(9) . ?
C34A C35A 1.413(9) . ?
C34A C45A 1.394(8) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.389(10) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.405(9) . ?
C37A C38A 1.389(9) . ?
C37A C46A 1.403(8) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.401(10) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.395(10) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.400(9) . ?
C41A C42A 1.428(9) . ?
C41A C46A 1.404(8) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.394(10) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.421(9) . ?
C44A C45A 1.413(8) . ?
C45A C46A 1.407(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(8) . ?
C31 C44 1.393(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(8) . ?
C34 C35 1.408(8) . ?
C34 C45 1.397(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.405(7) . ?
C37 C38 1.392(8) . ?
C37 C46 1.401(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.399(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.400(8) . ?
C41 C42 1.421(8) . ?
C41 C46 1.406(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.420(8) . ?
C44 C45 1.410(7) . ?
C45 C46 1.408(6) . ?

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 Gd1 O2 86.61(10) . 2_667 ?
O1 Gd1 O5 75.37(10) . 1_565 ?
O1 Gd1 O6 100.33(10) . 1_565 ?
O1 Gd1 O7 75.27(10) . . ?
O1 Gd1 N1 81.92(10) . . ?
O1 Gd1 N2 134.35(10) . . ?
O1 Gd1 C25 83.84(10) . 1_565 ?
O2 Gd1 O5 150.80(10) 2_667 1_565 ?
O2 Gd1 O6 155.40(10) 2_667 1_565 ?
O2 Gd1 O7 84.73(10) 2_667 . ?
O2 Gd1 N1 75.98(10) 2_667 . ?
O2 Gd1 N2 110.69(10) 2_667 . ?
O2 Gd1 C25 170.09(10) 2_667 1_565 ?
O3 Gd1 O1 152.65(11) . . ?
O3 Gd1 O2 83.05(10) . 2_667 ?
O3 Gd1 O5 122.75(10) . 1_565 ?
O3 Gd1 O6 80.13(10) . 1_565 ?
O3 Gd1 O7 78.62(10) . . ?
O3 Gd1 N1 119.55(11) . . ?
O3 Gd1 N2 72.96(11) . . ?
O3 Gd1 C25 104.40(11) . 1_565 ?
O5 Gd1 N1 78.84(10) 1_565 . ?
O5 Gd1 N2 69.74(10) 1_565 . ?
O5 Gd1 C25 26.73(10) 1_565 1_565 ?
O6 Gd1 O5 52.83(9) 1_565 1_565 ?
O6 Gd1 N1 128.16(10) 1_565 . ?
O6 Gd1 N2 81.29(10) 1_565 . ?
O6 Gd1 C25 26.76(10) 1_565 1_565 ?
O7 Gd1 O5 111.80(9) . 1_565 ?
O7 Gd1 O6 74.47(9) . 1_565 ?
O7 Gd1 N1 150.88(10) . . ?
O7 Gd1 N2 145.27(10) . . ?
O7 Gd1 C25 90.30(10) . 1_565 ?
N1 Gd1 N2 63.44(10) . . ?
N1 Gd1 C25 105.15(11) . 1_565 ?
N2 Gd1 C25 78.11(11) . 1_565 ?
C27 O1 Gd1 169.4(3) . . ?
C27 O2 Gd1 158.0(3) . 2_667 ?
C26 O3 Gd1 170.7(3) . . ?
C25 O5 Gd1 91.2(2) . 1_545 ?
C25 O6 Gd1 92.6(2) . 1_545 ?
Gd1 O7 H7A 109.5 . . ?
Gd1 O7 H7B 109.5 . . ?
H7A O7 H7B 104.4 . . ?
C1 N1 Gd1 120.5(2) . . ?
C1 N1 C5 117.5(3) . . ?
C5 N1 Gd1 121.8(2) . . ?
C6 N2 Gd1 119.9(2) . . ?
C10 N2 Gd1 121.7(3) . . ?
C10 N2 C6 118.0(3) . . ?
C12 N3 C13 116.4(3) . . ?
C11 N4 C18 115.9(4) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(4) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 C12 121.6(4) . . ?
C5 C4 C12 120.0(3) . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C6 116.8(3) . . ?
C4 C5 C6 120.6(3) . . ?
N2 C6 C5 117.9(3) . . ?
N2 C6 C7 121.7(3) . . ?
C7 C6 C5 120.4(3) . . ?
C6 C7 C11 119.1(3) . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 C11 121.9(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 123.1(4) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N4 C11 C7 117.1(3) . . ?
N4 C11 C12 122.5(4) . . ?
C12 C11 C7 120.4(3) . . ?
N3 C12 C4 118.6(3) . . ?
N3 C12 C11 122.2(4) . . ?
C11 C12 C4 119.3(3) . . ?
N3 C13 C14 119.7(4) . . ?
N3 C13 C18 121.1(4) . . ?
C14 C13 C18 119.2(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
N4 C18 C13 122.0(4) . . ?
N4 C18 C17 118.8(4) . . ?
C13 C18 C17 119.2(4) . . ?
C20 C19 C24 119.5(4) . . ?
C20 C19 C26 120.0(4) . . ?
C24 C19 C26 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 C25 120.9(4) . . ?
C23 C22 C25 119.6(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
O5 C25 Gd1 62.1(2) . 1_545 ?
O5 C25 O6 120.4(3) . . ?
O5 C25 C22 119.5(3) . . ?
O6 C25 Gd1 60.7(2) . 1_545 ?
O6 C25 C22 119.8(4) . . ?
C22 C25 Gd1 159.4(3) . 1_545 ?
O3 C26 C19 115.9(3) . . ?
O4 C26 O3 125.5(4) . . ?
O4 C26 C19 118.6(3) . . ?
O1 C27 O2 124.5(3) . . ?
O1 C27 C28 118.5(3) . . ?
O2 C27 C28 117.0(3) . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 C30 119.4(4) . 2_677 ?
C30 C28 C27 119.9(3) 2_677 . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C30 C29 120.1(4) 2_677 . ?
C28 C30 H30 120.0 2_677 . ?
C29 C30 H30 120.0 . . ?
C32A C31A H31A 119.6 . . ?
C44A C31A H31A 119.6 . . ?
C44A C31A C32A 120.7(6) . . ?
C31A C32A H32A 120.2 . . ?
C33A C32A C31A 119.7(6) . . ?
C33A C32A H32A 120.2 . . ?
C32A C33A H33A 120.1 . . ?
C34A C33A C32A 119.8(6) . . ?
C34A C33A H33A 120.1 . . ?
C33A C34A C35A 119.3(7) . . ?
C45A C34A C33A 120.8(6) . . ?
C45A C34A C35A 119.9(5) . . ?
C34A C35A H35A 120.1 . . ?
C36A C35A C34A 119.8(6) . . ?
C36A C35A H35A 120.1 . . ?
C35A C36A H36A 119.8 . . ?
C35A C36A C37A 120.4(6) . . ?
C37A C36A H36A 119.8 . . ?
C38A C37A C36A 119.7(7) . . ?
C38A C37A C46A 120.3(6) . . ?
C46A C37A C36A 120.0(5) . . ?
C37A C38A H38A 119.9 . . ?
C37A C38A C39A 120.1(6) . . ?
C39A C38A H38A 119.9 . . ?
C38A C39A H39A 120.1 . . ?
C40A C39A C38A 119.9(6) . . ?
C40A C39A H39A 120.1 . . ?
C39A C40A H40A 119.9 . . ?
C39A C40A C41A 120.3(6) . . ?
C41A C40A H40A 119.9 . . ?
C40A C41A C42A 121.2(7) . . ?
C40A C41A C46A 119.7(6) . . ?
C46A C41A C42A 119.1(5) . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 120.0(6) . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 119.6 . . ?
C42A C43A C44A 120.8(6) . . ?
C44A C43A H43A 119.6 . . ?
C31A C44A C43A 121.4(7) . . ?
C31A C44A C45A 119.5(6) . . ?
C45A C44A C43A 119.1(5) . . ?
C34A C45A C44A 119.5(5) . . ?
C34A C45A C46A 120.4(5) . . ?
C46A C45A C44A 120.2(5) . . ?
C37A C46A C41A 119.7(5) . . ?
C37A C46A C45A 119.5(5) . . ?
C41A C46A C45A 120.8(5) . . ?
C32 C31 H31 119.8 . . ?
C44 C31 H31 119.8 . . ?
C44 C31 C32 120.4(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 119.8(6) . . ?
C33 C34 C45 120.1(5) . . ?
C45 C34 C35 120.1(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(5) . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.6(6) . . ?
C38 C37 C46 120.4(5) . . ?
C46 C37 C36 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(5) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 121.2(6) . . ?
C40 C41 C46 119.5(5) . . ?
C46 C41 C42 119.4(5) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(5) . . ?
C44 C43 H43 119.8 . . ?
C31 C44 C43 121.2(6) . . ?
C31 C44 C45 119.6(5) . . ?
C45 C44 C43 119.2(5) . . ?
C34 C45 C44 119.9(4) . . ?
C34 C45 C46 119.8(4) . . ?
C46 C45 C44 120.3(4) . . ?
C37 C46 C41 119.7(4) . . ?
C37 C46 C45 119.9(4) . . ?
C41 C46 C45 120.4(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O4 0.87 1.78 2.628(4) 165.4 2_767 yes
O7 H7B O6 0.87 2.10 2.781(4) 134.6 2_757 yes

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
Gd1 O1 C27 O2 24.6(17) . . . . ?
Gd1 O1 C27 C28 -154.7(13) . . . . ?
Gd1 O2 C27 O1 10.6(10) 2_667 . . . ?
Gd1 O2 C27 C28 -170.1(5) 2_667 . . . ?
Gd1 O5 C25 O6 17.6(4) 1_545 . . . ?
Gd1 O5 C25 C22 -156.5(3) 1_545 . . . ?
Gd1 O6 C25 O5 -17.8(4) 1_545 . . . ?
Gd1 O6 C25 C22 156.2(3) 1_545 . . . ?
Gd1 N1 C1 C2 175.1(3) . . . . ?
Gd1 N1 C5 C4 -176.9(3) . . . . ?
Gd1 N1 C5 C6 2.5(5) . . . . ?
Gd1 N2 C6 C5 -4.0(5) . . . . ?
Gd1 N2 C6 C7 174.2(3) . . . . ?
Gd1 N2 C10 C9 -171.6(3) . . . . ?
O1 C27 C28 C29 -8.3(6) . . . . ?
O1 C27 C28 C30 172.1(4) . . . 2_677 ?
O2 C27 C28 C29 172.4(4) . . . . ?
O2 C27 C28 C30 -7.3(5) . . . 2_677 ?
N1 C1 C2 C3 1.1(7) . . . . ?
N1 C5 C6 N2 1.0(5) . . . . ?
N1 C5 C6 C7 -177.2(4) . . . . ?
N2 C6 C7 C8 -3.6(6) . . . . ?
N2 C6 C7 C11 177.0(4) . . . . ?
N3 C13 C14 C15 179.9(4) . . . . ?
N3 C13 C18 N4 0.4(6) . . . . ?
N3 C13 C18 C17 179.2(4) . . . . ?
N4 C11 C12 N3 0.8(6) . . . . ?
N4 C11 C12 C4 -179.4(4) . . . . ?
C1 N1 C5 C4 -1.2(6) . . . . ?
C1 N1 C5 C6 178.3(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 -2.2(6) . . . . ?
C2 C3 C4 C12 178.7(4) . . . . ?
C3 C4 C5 N1 2.6(6) . . . . ?
C3 C4 C5 C6 -176.8(4) . . . . ?
C3 C4 C12 N3 -5.3(6) . . . . ?
C3 C4 C12 C11 175.0(4) . . . . ?
C4 C5 C6 N2 -179.5(4) . . . . ?
C4 C5 C6 C7 2.2(6) . . . . ?
C5 N1 C1 C2 -0.7(6) . . . . ?
C5 C4 C12 N3 175.6(4) . . . . ?
C5 C4 C12 C11 -4.1(6) . . . . ?
C5 C6 C7 C8 174.6(4) . . . . ?
C5 C6 C7 C11 -4.8(6) . . . . ?
C6 N2 C10 C9 0.8(6) . . . . ?
C6 C7 C8 C9 2.9(6) . . . . ?
C6 C7 C11 N4 -176.2(4) . . . . ?
C6 C7 C11 C12 3.0(6) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C7 C11 C12 N3 -178.3(4) . . . . ?
C7 C11 C12 C4 1.4(6) . . . . ?
C8 C7 C11 N4 4.4(6) . . . . ?
C8 C7 C11 C12 -176.4(4) . . . . ?
C8 C9 C10 N2 -1.4(7) . . . . ?
C10 N2 C6 C5 -176.5(4) . . . . ?
C10 N2 C6 C7 1.7(6) . . . . ?
C11 N4 C18 C13 -0.9(6) . . . . ?
C11 N4 C18 C17 -179.7(4) . . . . ?
C11 C7 C8 C9 -177.7(4) . . . . ?
C12 N3 C13 C14 -178.9(4) . . . . ?
C12 N3 C13 C18 0.7(6) . . . . ?
C12 C4 C5 N1 -178.2(4) . . . . ?
C12 C4 C5 C6 2.3(6) . . . . ?
C13 N3 C12 C4 178.9(3) . . . . ?
C13 N3 C12 C11 -1.3(6) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C13 C18 N4 -180.0(4) . . . . ?
C14 C13 C18 C17 -1.1(6) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C15 C16 C17 C18 -1.6(7) . . . . ?
C16 C17 C18 N4 -179.3(4) . . . . ?
C16 C17 C18 C13 1.8(7) . . . . ?
C18 N4 C11 C7 179.5(4) . . . . ?
C18 N4 C11 C12 0.3(6) . . . . ?
C18 C13 C14 C15 0.2(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C20 C19 C24 C23 5.8(6) . . . . ?
C20 C19 C26 O3 -151.2(4) . . . . ?
C20 C19 C26 O4 28.0(6) . . . . ?
C20 C21 C22 C23 5.6(6) . . . . ?
C20 C21 C22 C25 -168.0(4) . . . . ?
C21 C22 C23 C24 -5.6(6) . . . . ?
C21 C22 C25 Gd1 75.9(9) . . . 1_545 ?
C21 C22 C25 O5 164.6(4) . . . . ?
C21 C22 C25 O6 -9.5(6) . . . . ?
C22 C23 C24 C19 0.0(6) . . . . ?
C23 C22 C25 Gd1 -97.6(8) . . . 1_545 ?
C23 C22 C25 O5 -8.9(5) . . . . ?
C23 C22 C25 O6 177.0(4) . . . . ?
C24 C19 C20 C21 -5.8(6) . . . . ?
C24 C19 C26 O3 24.8(5) . . . . ?
C24 C19 C26 O4 -156.0(4) . . . . ?
C25 C22 C23 C24 168.0(4) . . . . ?
C26 C19 C20 C21 170.2(4) . . . . ?
C26 C19 C24 C23 -170.3(4) . . . . ?
C27 C28 C29 C30 -179.5(4) . . . . ?
C28 C29 C30 C28 -0.2(7) . . . 2_677 ?
C30 C28 C29 C30 0.2(7) 2_677 . . . ?
C31A C32A C33A C34A -0.01(16) . . . . ?
C31A C44A C45A C34A 0.0(2) . . . . ?
C31A C44A C45A C46A 180.00(13) . . . . ?
C32A C31A C44A C43A -179.99(10) . . . . ?
C32A C31A C44A C45A -0.01(16) . . . . ?
C32A C33A C34A C35A -179.99(12) . . . . ?
C32A C33A C34A C45A 0.0(2) . . . . ?
C33A C34A C35A C36A 180.00(13) . . . . ?
C33A C34A C45A C44A 0.0(2) . . . . ?
C33A C34A C45A C46A 180.00(15) . . . . ?
C34A C35A C36A C37A 0.00(18) . . . . ?
C34A C45A C46A C37A 0.0(2) . . . . ?
C34A C45A C46A C41A 180.00(15) . . . . ?
C35A C34A C45A C44A 179.99(14) . . . . ?
C35A C34A C45A C46A 0.0(2) . . . . ?
C35A C36A C37A C38A 179.99(13) . . . . ?
C35A C36A C37A C46A 0.00(18) . . . . ?
C36A C37A C38A C39A 179.99(13) . . . . ?
C36A C37A C46A C41A 180.00(13) . . . . ?
C36A C37A C46A C45A 0.0(2) . . . . ?
C37A C38A C39A C40A 0.0(2) . . . . ?
C38A C37A C46A C41A 0.0(2) . . . . ?
C38A C37A C46A C45A -179.99(15) . . . . ?
C38A C39A C40A C41A 0.0(2) . . . . ?
C39A C40A C41A C42A 180.00(15) . . . . ?
C39A C40A C41A C46A 0.0(2) . . . . ?
C40A C41A C42A C43A -179.99(15) . . . . ?
C40A C41A C46A C37A 0.0(2) . . . . ?
C40A C41A C46A C45A 180.00(15) . . . . ?
C41A C42A C43A C44A 0.0(2) . . . . ?
C42A C41A C46A C37A 180.00(14) . . . . ?
C42A C41A C46A C45A 0.0(2) . . . . ?
C42A C43A C44A C31A -179.99(13) . . . . ?
C42A C43A C44A C45A 0.0(2) . . . . ?
C43A C44A C45A C34A 179.99(14) . . . . ?
C43A C44A C45A C46A 0.0(2) . . . . ?
C44A C31A C32A C33A 0.01(10) . . . . ?
C44A C45A C46A C37A -179.99(14) . . . . ?
C44A C45A C46A C41A 0.0(2) . . . . ?
C45A C34A C35A C36A 0.0(2) . . . . ?
C46A C37A C38A C39A 0.0(2) . . . . ?
C46A C41A C42A C43A 0.0(2) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C31 C44 C45 C34 0.2(15) . . . . ?
C31 C44 C45 C46 -179.7(8) . . . . ?
C32 C31 C44 C43 179.9(7) . . . . ?
C32 C31 C44 C45 -0.3(12) . . . . ?
C32 C33 C34 C35 179.7(7) . . . . ?
C32 C33 C34 C45 -0.1(11) . . . . ?
C33 C34 C35 C36 -179.9(9) . . . . ?
C33 C34 C45 C44 0.0(15) . . . . ?
C33 C34 C45 C46 179.9(8) . . . . ?
C34 C35 C36 C37 0.1(16) . . . . ?
C34 C45 C46 C37 -0.2(14) . . . . ?
C34 C45 C46 C41 -179.6(11) . . . . ?
C35 C34 C45 C44 -179.8(10) . . . . ?
C35 C34 C45 C46 0.1(15) . . . . ?
C35 C36 C37 C38 -179.2(10) . . . . ?
C35 C36 C37 C46 -0.2(16) . . . . ?
C36 C37 C38 C39 -179.9(10) . . . . ?
C36 C37 C46 C41 179.7(10) . . . . ?
C36 C37 C46 C45 0.3(15) . . . . ?
C37 C38 C39 C40 0.1(16) . . . . ?
C38 C37 C46 C41 -1.4(16) . . . . ?
C38 C37 C46 C45 179.2(9) . . . . ?
C38 C39 C40 C41 -1.2(16) . . . . ?
C39 C40 C41 C42 -178.7(10) . . . . ?
C39 C40 C41 C46 0.9(16) . . . . ?
C40 C41 C42 C43 -179.9(10) . . . . ?
C40 C41 C46 C37 0.3(16) . . . . ?
C40 C41 C46 C45 179.7(9) . . . . ?
C41 C42 C43 C44 -0.1(16) . . . . ?
C42 C41 C46 C37 -180.0(10) . . . . ?
C42 C41 C46 C45 -0.6(15) . . . . ?
C42 C43 C44 C31 179.6(9) . . . . ?
C42 C43 C44 C45 -0.1(16) . . . . ?
C43 C44 C45 C34 180.0(10) . . . . ?
C43 C44 C45 C46 0.0(15) . . . . ?
C44 C31 C32 C33 0.2(5) . . . . ?
C44 C45 C46 C37 179.8(11) . . . . ?
C44 C45 C46 C41 0.4(14) . . . . ?
C45 C34 C35 C36 -0.1(16) . . . . ?
C46 C37 C38 C39 1.2(16) . . . . ?
C46 C41 C42 C43 0.5(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZU-500(Eu)-Pyrene(423K)
_database_code_depnum_ccdc_archive 'CCDC 2442524'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2025-07-06 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_audit_creation_date             2025-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Eu N4 O7, 0.5(C16 H10)'
_chemical_formula_sum            'C38 H23 Eu N4 O7'
_chemical_formula_weight         799.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.7057(4)
_cell_length_b                   10.2452(5)
_cell_length_c                   16.2891(7)
_cell_angle_alpha                72.1450(10)
_cell_angle_beta                 80.5120(10)
_cell_angle_gamma                84.9320(10)
_cell_volume                     1519.40(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7992
_cell_measurement_temperature    423(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.340
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0737 before and 0.0420 after correction.
The Ratio of minimum to maximum transmission is 0.8533.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13626
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_temperature      423(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6015
_reflns_number_total             6931
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     1052
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+1.2543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0904
_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
 C32-C31 = C33-C32 = C34-C33 = C35-C34 = C36-C35 = C37-C36 = C38-C37 = C39-C38
 = C40-C39 = C41-C40 = C46-C41 = C46-C37 = C46-C45 = C45-C34 = C45-C44 = C44-
 C31 = C44-C43 = C43-C42 = C42-C41
 1.395 with sigma of 0.01
 C45-C33 \\sim C33-C31 \\sim C34-C32 \\sim C44-C32 \\sim C45-C31 \\sim C44-C34
 with sigma of 0.01
 C45-C35 \\sim C37-C35 \\sim C36-C34 \\sim C46-C36 \\sim C45-C37 \\sim C46-C34
 with sigma of 0.01
 C41-C37 \\sim C39-C37 \\sim C46-C38 \\sim C40-C38 \\sim C41-C39 \\sim C46-C40
 with sigma of 0.01
 C46-C44 \\sim C45-C41 \\sim C46-C42 \\sim C43-C41 \\sim C44-C42 \\sim C45-C43
 with sigma of 0.01
3. Restrained planarity
 C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46
 with sigma of 0.02
 C36A, C31A, C32A, C44A, C33A, C43A, C45A, C34A, C42A, C46A, C35A, C41A, C37A,
 C40A, C38A, C39A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim
C45A \\sim C46A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Same fragment restrains
{C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A,
C44A, C45A, C46A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46}
6. Others
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=0.5*(1-FVAR(2))
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(C45)=Sof(C46)=0.5*FVAR(2)
7.a Rotating group:
 O7(H7A,H7B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30),
  C31A(H31A), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A), C38A(H38A),
 C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.24130(2) 0.45874(2) 0.10962(2) 0.02975(7) Uani 1 1 d . . . . .
O1 O 0.4060(3) 0.3399(3) 0.0328(2) 0.0484(8) Uani 1 1 d . . . . .
O2 O 0.6153(3) 0.3506(3) -0.0477(2) 0.0480(8) Uani 1 1 d . . . . .
O3 O 0.0685(3) 0.6226(3) 0.1169(2) 0.0511(8) Uani 1 1 d . . . . .
O4 O -0.1467(4) 0.6923(4) 0.0925(3) 0.0662(11) Uani 1 1 d . . . . .
O5 O 0.2075(4) 1.2132(3) 0.1909(2) 0.0547(9) Uani 1 1 d . . . . .
O6 O 0.0310(3) 1.3232(3) 0.1302(2) 0.0472(8) Uani 1 1 d . . . . .
O7 O 0.1701(3) 0.5156(3) -0.03190(19) 0.0417(7) Uani 1 1 d . . . . .
H7A H 0.088437 0.559714 -0.032618 0.063 Uiso 1 1 d R U . . .
H7B H 0.154596 0.440993 -0.043937 0.063 Uiso 1 1 d R U . . .
N1 N 0.4308(3) 0.4133(4) 0.2108(2) 0.0385(8) Uani 1 1 d . . . . .
N2 N 0.1572(4) 0.4323(4) 0.2751(2) 0.0410(8) Uani 1 1 d . . . . .
N3 N 0.2713(4) 0.3365(4) 0.5639(2) 0.0488(9) Uani 1 1 d . . . . .
N4 N 0.5590(4) 0.3287(4) 0.4957(2) 0.0441(9) Uani 1 1 d . . . . .
C1 C 0.5654(5) 0.4033(5) 0.1783(3) 0.0486(11) Uani 1 1 d . . . . .
H1 H 0.588675 0.419064 0.118478 0.058 Uiso 1 1 calc R U . . .
C2 C 0.6720(5) 0.3710(6) 0.2287(3) 0.0534(13) Uani 1 1 d . . . . .
H2 H 0.764272 0.361961 0.203638 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6388(5) 0.3524(5) 0.3168(3) 0.0487(11) Uani 1 1 d . . . . .
H3 H 0.708690 0.331148 0.352225 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5000(4) 0.3656(4) 0.3525(3) 0.0374(9) Uani 1 1 d . . . . .
C5 C 0.3981(4) 0.3943(4) 0.2973(3) 0.0347(8) Uani 1 1 d . . . . .
C6 C 0.2506(4) 0.4017(4) 0.3329(3) 0.0341(8) Uani 1 1 d . . . . .
C7 C 0.2096(4) 0.3769(5) 0.4218(3) 0.0413(10) Uani 1 1 d . . . . .
C8 C 0.0670(5) 0.3765(6) 0.4535(3) 0.0552(13) Uani 1 1 d . . . . .
H8 H 0.036295 0.356345 0.513060 0.066 Uiso 1 1 calc R U . . .
C9 C -0.0275(5) 0.4063(7) 0.3954(3) 0.0601(14) Uani 1 1 d . . . . .
H9 H -0.123164 0.406992 0.414817 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0229(5) 0.4353(6) 0.3073(3) 0.0549(13) Uani 1 1 d . . . . .
H10 H -0.041749 0.458334 0.268331 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4593(4) 0.3474(4) 0.4458(3) 0.0387(9) Uani 1 1 d . . . . .
C12 C 0.3149(5) 0.3523(5) 0.4799(3) 0.0412(9) Uani 1 1 d . . . . .
C13 C 0.5158(5) 0.3123(5) 0.5818(3) 0.0445(10) Uani 1 1 d . . . . .
C14 C 0.6169(6) 0.2890(6) 0.6394(3) 0.0556(13) Uani 1 1 d . . . . .
H14 H 0.711782 0.285374 0.618305 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5731(7) 0.2720(6) 0.7257(3) 0.0633(15) Uani 1 1 d . . . . .
H15 H 0.639079 0.257880 0.763352 0.076 Uiso 1 1 calc R U . . .
C16 C 0.4305(7) 0.2755(6) 0.7589(3) 0.0671(16) Uani 1 1 d . . . . .
H16 H 0.403301 0.262812 0.818228 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3319(6) 0.2970(6) 0.7057(3) 0.0632(14) Uani 1 1 d . . . . .
H17 H 0.237620 0.299631 0.728444 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3720(5) 0.3152(5) 0.6161(3) 0.0469(11) Uani 1 1 d . . . . .
C19 C -0.0163(4) 0.8347(4) 0.1364(3) 0.0376(9) Uani 1 1 d . . . . .
C20 C 0.0793(5) 0.8356(5) 0.1907(4) 0.0529(12) Uani 1 1 d . . . . .
H20 H 0.123588 0.753633 0.218847 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1097(5) 0.9566(5) 0.2036(4) 0.0535(12) Uani 1 1 d . . . . .
H21 H 0.174813 0.956009 0.239736 0.064 Uiso 1 1 calc R U . . .
C22 C 0.0427(5) 1.0789(4) 0.1624(3) 0.0405(9) Uani 1 1 d . . . . .
C23 C -0.0610(5) 1.0758(5) 0.1158(3) 0.0478(11) Uani 1 1 d . . . . .
H23 H -0.111264 1.156308 0.091862 0.057 Uiso 1 1 calc R U . . .
C24 C -0.0923(5) 0.9542(5) 0.1036(4) 0.0506(12) Uani 1 1 d . . . . .
H24 H -0.165003 0.953259 0.073090 0.061 Uiso 1 1 calc R U . . .
C25 C -0.0344(4) 0.7073(4) 0.1128(3) 0.0382(9) Uani 1 1 d . . . . .
C26 C 0.0954(5) 1.2127(4) 0.1630(3) 0.0399(9) Uani 1 1 d . . . . .
C27 C 0.5076(4) 0.2884(4) -0.0057(3) 0.0356(9) Uani 1 1 d . . . . .
C28 C 0.5034(4) 0.1381(4) -0.0031(3) 0.0348(8) Uani 1 1 d . . . . .
C29 C 0.6208(5) 0.0695(5) -0.0314(4) 0.0538(13) Uani 1 1 d . . . . .
H29 H 0.703796 0.115401 -0.052673 0.065 Uiso 1 1 calc R U . . .
C30 C 0.6180(5) -0.0665(5) -0.0288(4) 0.0566(13) Uani 1 1 d . . . . .
H30 H 0.698788 -0.110397 -0.048729 0.068 Uiso 1 1 calc R U . . .
C31A C 0.412(3) -0.0113(7) 0.5271(18) 0.123(4) Uani 0.138(4) 1 d D U P A -2
H31A H 0.336034 -0.018283 0.570964 0.148 Uiso 0.138(4) 1 calc R U P A -2
C32A C 0.389(3) 0.0038(7) 0.443(2) 0.125(4) Uani 0.138(4) 1 d D U P A -2
H32A H 0.298708 0.006843 0.429944 0.150 Uiso 0.138(4) 1 calc R U P A -2
C33A C 0.505(3) 0.0143(10) 0.3764(16) 0.125(4) Uani 0.138(4) 1 d D U P A -2
H33A H 0.491269 0.024420 0.319529 0.149 Uiso 0.138(4) 1 calc R U P A -2
C34A C 0.639(3) 0.0094(9) 0.3967(14) 0.126(4) Uani 0.138(4) 1 d D U P A -2
C35A C 0.752(3) 0.0199(14) 0.3304(14) 0.131(5) Uani 0.138(4) 1 d D U P A -2
H35A H 0.736584 0.030027 0.273759 0.157 Uiso 0.138(4) 1 calc R U P A -2
C36A C 0.887(3) 0.0153(15) 0.3494(16) 0.130(5) Uani 0.138(4) 1 d D U P A -2
H36A H 0.963057 0.022331 0.305284 0.156 Uiso 0.138(4) 1 calc R U P A -2
C37A C 0.910(2) 0.0003(13) 0.4335(17) 0.124(5) Uani 0.138(4) 1 d D U P A -2
C38A C 1.045(2) -0.0042(17) 0.452(2) 0.128(7) Uani 0.138(4) 1 d D U P A -2
H38A H 1.120540 0.002891 0.407245 0.154 Uiso 0.138(4) 1 calc R U P A -2
C39A C 1.069(3) -0.0192(19) 0.536(2) 0.132(7) Uani 0.138(4) 1 d D U P A -2
H39A H 1.159415 -0.022263 0.548302 0.158 Uiso 0.138(4) 1 calc R U P A -2
C40A C 0.956(3) -0.0298(19) 0.602(2) 0.130(7) Uani 0.138(4) 1 d D U P A -2
H40A H 0.971244 -0.039855 0.658704 0.156 Uiso 0.138(4) 1 calc R U P A -2
C41A C 0.821(3) -0.0253(15) 0.5842(16) 0.123(5) Uani 0.138(4) 1 d D U P A -2
C42A C 0.705(3) -0.0360(17) 0.6513(14) 0.124(5) Uani 0.138(4) 1 d D U P A -2
H42A H 0.719412 -0.046064 0.707919 0.149 Uiso 0.138(4) 1 calc R U P A -2
C43A C 0.570(3) -0.0314(14) 0.6326(14) 0.122(4) Uani 0.138(4) 1 d D U P A -2
H43A H 0.494595 -0.038470 0.676943 0.146 Uiso 0.138(4) 1 calc R U P A -2
C44A C 0.546(2) -0.0161(8) 0.5470(14) 0.124(4) Uani 0.138(4) 1 d D U P A -2
C45A C 0.661(2) -0.0056(7) 0.4809(13) 0.125(4) Uani 0.138(4) 1 d D U P A -2
C46A C 0.797(2) -0.0103(11) 0.4999(15) 0.122(4) Uani 0.138(4) 1 d D U P A -2
C31 C 0.4831(19) 0.0523(12) 0.2978(9) 0.125(5) Uani 0.362(4) 1 d D U P A -1
H31 H 0.413078 0.065472 0.263033 0.151 Uiso 0.362(4) 1 calc R U P A -1
C32 C 0.622(2) 0.0485(12) 0.2608(9) 0.131(5) Uani 0.362(4) 1 d D U P A -1
H32 H 0.644491 0.060375 0.201300 0.157 Uiso 0.362(4) 1 calc R U P A -1
C33 C 0.7286(17) 0.0267(12) 0.3125(10) 0.135(4) Uani 0.362(4) 1 d D U P A -1
H33 H 0.821822 0.024963 0.287481 0.162 Uiso 0.362(4) 1 calc R U P A -1
C34 C 0.6938(13) 0.0078(15) 0.4013(9) 0.125(4) Uani 0.362(4) 1 d D U P A -1
C35 C 0.8016(13) -0.0104(16) 0.4511(11) 0.126(4) Uani 0.362(4) 1 d D U P A -1
H35 H 0.894533 -0.010115 0.425381 0.151 Uiso 0.362(4) 1 calc R U P A -1
C36 C 0.7670(14) -0.0291(16) 0.5410(11) 0.120(4) Uani 0.362(4) 1 d D U P A -1
H36 H 0.837320 -0.042645 0.575544 0.144 Uiso 0.362(4) 1 calc R U P A -1
C37 C 0.6281(13) -0.0274(16) 0.5781(9) 0.121(4) Uani 0.362(4) 1 d D U P A -1
C38 C 0.5944(18) -0.0459(16) 0.6671(9) 0.119(4) Uani 0.362(4) 1 d D U P A -1
H38 H 0.665123 -0.061508 0.701547 0.143 Uiso 0.362(4) 1 calc R U P A -1
C39 C 0.4557(19) -0.0411(17) 0.7047(9) 0.127(5) Uani 0.362(4) 1 d D U P A -1
H39 H 0.433933 -0.054257 0.764408 0.153 Uiso 0.362(4) 1 calc R U P A -1
C40 C 0.3495(17) -0.0170(17) 0.6540(10) 0.136(5) Uani 0.362(4) 1 d D U P A -1
H40 H 0.256842 -0.011320 0.679372 0.164 Uiso 0.362(4) 1 calc R U P A -1
C41 C 0.3812(13) -0.0013(16) 0.5654(9) 0.123(4) Uani 0.362(4) 1 d D U P A -1
C42 C 0.2725(13) 0.0202(17) 0.5135(11) 0.132(5) Uani 0.362(4) 1 d D U P A -1
H42 H 0.179423 0.022941 0.538674 0.159 Uiso 0.362(4) 1 calc R U P A -1
C43 C 0.3067(14) 0.0371(16) 0.4249(11) 0.119(4) Uani 0.362(4) 1 d D U P A -1
H43 H 0.236057 0.048802 0.390714 0.143 Uiso 0.362(4) 1 calc R U P A -1
C44 C 0.4476(14) 0.0367(15) 0.3861(9) 0.123(4) Uani 0.362(4) 1 d D U P A -1
C45 C 0.5548(12) 0.0128(15) 0.4381(8) 0.122(4) Uani 0.362(4) 1 d D U P A -1
C46 C 0.5203(12) -0.0055(15) 0.5274(8) 0.121(4) Uani 0.362(4) 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.353(3) . ?
Eu1 O2 2.362(3) 2_665 ?
Eu1 O3 2.281(3) . ?
Eu1 O5 2.480(3) 1_545 ?
Eu1 O6 2.489(3) 1_545 ?
Eu1 O7 2.400(3) . ?
Eu1 N1 2.587(3) . ?
Eu1 N2 2.621(4) . ?
Eu1 C26 2.828(4) 1_545 ?
O1 C27 1.246(5) . ?
O2 C27 1.257(5) . ?
O3 C25 1.261(5) . ?
O4 C25 1.225(5) . ?
O5 C26 1.248(5) . ?
O6 C26 1.254(5) . ?
O7 H7A 0.8771 . ?
O7 H7B 0.8758 . ?
N1 C1 1.334(6) . ?
N1 C5 1.349(5) . ?
N2 C6 1.362(5) . ?
N2 C10 1.324(6) . ?
N3 C12 1.327(6) . ?
N3 C18 1.360(6) . ?
N4 C11 1.328(5) . ?
N4 C13 1.359(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(6) . ?
C4 C5 1.398(5) . ?
C4 C11 1.464(6) . ?
C5 C6 1.457(5) . ?
C6 C7 1.387(6) . ?
C7 C8 1.396(6) . ?
C7 C12 1.459(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.423(6) . ?
C13 C14 1.422(6) . ?
C13 C18 1.417(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.355(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.404(7) . ?
C19 C20 1.385(6) . ?
C19 C24 1.377(6) . ?
C19 C25 1.501(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(6) . ?
C22 C23 1.365(6) . ?
C22 C26 1.508(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(6) . ?
C24 H24 0.9300 . ?
C27 C28 1.531(5) . ?
C28 C29 1.375(6) . ?
C28 C30 1.383(6) 2_655 ?
C29 H29 0.9300 . ?
C29 C30 1.384(6) . ?
C30 H30 0.9300 . ?
C31A H31A 0.9300 . ?
C31A C32A 1.389(11) . ?
C31A C44A 1.383(10) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.408(11) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.385(10) . ?
C34A C35A 1.393(10) . ?
C34A C45A 1.383(9) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.397(11) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.382(10) . ?
C37A C38A 1.390(10) . ?
C37A C46A 1.393(9) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.391(11) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.389(11) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.386(10) . ?
C41A C42A 1.418(10) . ?
C41A C46A 1.390(9) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.385(11) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.411(10) . ?
C44A C45A 1.405(9) . ?
C45A C46A 1.398(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(8) . ?
C31 C44 1.385(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.400(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(8) . ?
C34 C35 1.393(8) . ?
C34 C45 1.386(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.403(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(8) . ?
C37 C38 1.389(8) . ?
C37 C46 1.398(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(8) . ?
C41 C42 1.420(8) . ?
C41 C46 1.393(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.387(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.409(8) . ?
C44 C45 1.406(7) . ?
C45 C46 1.395(7) . ?

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 O2 86.80(11) . 2_665 ?
O1 Eu1 O5 75.61(12) . 1_545 ?
O1 Eu1 O6 100.34(11) . 1_545 ?
O1 Eu1 O7 75.66(11) . . ?
O1 Eu1 N1 82.44(11) . . ?
O1 Eu1 N2 134.49(11) . . ?
O1 Eu1 C26 84.16(12) . 1_545 ?
O2 Eu1 O5 151.39(11) 2_665 1_545 ?
O2 Eu1 O6 155.90(11) 2_665 1_545 ?
O2 Eu1 O7 85.14(11) 2_665 . ?
O2 Eu1 N1 76.28(11) 2_665 . ?
O2 Eu1 N2 109.90(12) 2_665 . ?
O2 Eu1 C26 170.65(12) 2_665 1_545 ?
O3 Eu1 O1 152.66(13) . . ?
O3 Eu1 O2 83.61(12) . 2_665 ?
O3 Eu1 O5 121.72(12) . 1_545 ?
O3 Eu1 O6 79.61(11) . 1_545 ?
O3 Eu1 O7 78.05(12) . . ?
O3 Eu1 N1 119.63(12) . . ?
O3 Eu1 N2 72.79(12) . . ?
O3 Eu1 C26 103.46(13) . 1_545 ?
O5 Eu1 O6 51.84(10) 1_545 1_545 ?
O5 Eu1 N1 79.14(11) 1_545 . ?
O5 Eu1 N2 70.27(12) 1_545 . ?
O5 Eu1 C26 26.15(11) 1_545 1_545 ?
O6 Eu1 N1 127.26(11) 1_545 . ?
O6 Eu1 N2 81.48(11) 1_545 . ?
O6 Eu1 C26 26.30(11) 1_545 1_545 ?
O7 Eu1 O5 111.34(11) . 1_545 ?
O7 Eu1 O6 74.59(10) . 1_545 ?
O7 Eu1 N1 151.98(11) . . ?
O7 Eu1 N2 145.04(11) . . ?
O7 Eu1 C26 90.31(11) . 1_545 ?
N1 Eu1 N2 62.51(11) . . ?
N1 Eu1 C26 104.79(12) . 1_545 ?
N2 Eu1 C26 78.36(12) . 1_545 ?
C27 O1 Eu1 170.7(3) . . ?
C27 O2 Eu1 155.9(3) . 2_665 ?
C25 O3 Eu1 171.5(3) . . ?
C26 O5 Eu1 92.7(3) . 1_565 ?
C26 O6 Eu1 92.1(3) . 1_565 ?
Eu1 O7 H7A 110.9 . . ?
Eu1 O7 H7B 110.5 . . ?
H7A O7 H7B 103.2 . . ?
C1 N1 Eu1 120.0(3) . . ?
C1 N1 C5 117.9(4) . . ?
C5 N1 Eu1 122.1(3) . . ?
C6 N2 Eu1 120.7(3) . . ?
C10 N2 Eu1 121.8(3) . . ?
C10 N2 C6 117.2(4) . . ?
C12 N3 C18 116.6(4) . . ?
C11 N4 C13 116.4(4) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C11 121.5(4) . . ?
C5 C4 C11 120.1(4) . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 C6 117.7(3) . . ?
C4 C5 C6 120.2(4) . . ?
N2 C6 C5 117.0(4) . . ?
N2 C6 C7 122.5(4) . . ?
C7 C6 C5 120.5(4) . . ?
C6 C7 C8 118.5(4) . . ?
C6 C7 C12 120.0(4) . . ?
C8 C7 C12 121.5(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.5(4) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 124.1(4) . . ?
N2 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N4 C11 C4 118.7(4) . . ?
N4 C11 C12 122.2(4) . . ?
C12 C11 C4 119.1(4) . . ?
N3 C12 C7 118.0(4) . . ?
N3 C12 C11 122.0(4) . . ?
C11 C12 C7 120.0(4) . . ?
N4 C13 C14 119.4(5) . . ?
N4 C13 C18 121.5(4) . . ?
C18 C13 C14 119.1(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
N3 C18 C13 121.3(4) . . ?
N3 C18 C17 119.0(5) . . ?
C17 C18 C13 119.6(4) . . ?
C20 C19 C25 120.6(4) . . ?
C24 C19 C20 118.3(4) . . ?
C24 C19 C25 121.0(4) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C26 119.2(4) . . ?
C23 C22 C21 119.1(4) . . ?
C23 C22 C26 121.4(4) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.4(4) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O3 C25 C19 116.4(4) . . ?
O4 C25 O3 125.1(4) . . ?
O4 C25 C19 118.5(4) . . ?
O5 C26 Eu1 61.2(2) . 1_565 ?
O5 C26 O6 120.5(4) . . ?
O5 C26 C22 119.7(4) . . ?
O6 C26 Eu1 61.6(2) . 1_565 ?
O6 C26 C22 119.7(4) . . ?
C22 C26 Eu1 160.8(3) . 1_565 ?
O1 C27 O2 125.0(4) . . ?
O1 C27 C28 118.6(4) . . ?
O2 C27 C28 116.4(4) . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 C30 117.9(4) . 2_655 ?
C30 C28 C27 121.2(4) 2_655 . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.3(4) . . ?
C30 C29 H29 119.3 . . ?
C28 C30 C29 120.8(4) 2_655 . ?
C28 C30 H30 119.6 2_655 . ?
C29 C30 H30 119.6 . . ?
C32A C31A H31A 119.4 . . ?
C44A C31A H31A 119.4 . . ?
C44A C31A C32A 121.2(7) . . ?
C31A C32A H32A 120.4 . . ?
C31A C32A C33A 119.1(6) . . ?
C33A C32A H32A 120.4 . . ?
C32A C33A H33A 120.2 . . ?
C34A C33A C32A 119.5(7) . . ?
C34A C33A H33A 120.2 . . ?
C33A C34A C35A 118.7(7) . . ?
C45A C34A C33A 121.2(6) . . ?
C45A C34A C35A 120.1(6) . . ?
C34A C35A H35A 120.2 . . ?
C34A C35A C36A 119.6(6) . . ?
C36A C35A H35A 120.2 . . ?
C35A C36A H36A 119.9 . . ?
C37A C36A C35A 120.3(6) . . ?
C37A C36A H36A 119.9 . . ?
C36A C37A C38A 119.7(7) . . ?
C36A C37A C46A 120.2(6) . . ?
C38A C37A C46A 120.0(6) . . ?
C37A C38A H38A 119.9 . . ?
C37A C38A C39A 120.1(7) . . ?
C39A C38A H38A 119.9 . . ?
C38A C39A H39A 120.2 . . ?
C40A C39A C38A 119.7(7) . . ?
C40A C39A H39A 120.2 . . ?
C39A C40A H40A 119.8 . . ?
C41A C40A C39A 120.3(7) . . ?
C41A C40A H40A 119.8 . . ?
C40A C41A C42A 120.7(7) . . ?
C40A C41A C46A 120.1(6) . . ?
C46A C41A C42A 119.2(6) . . ?
C41A C42A H42A 119.9 . . ?
C43A C42A C41A 120.2(6) . . ?
C43A C42A H42A 119.9 . . ?
C42A C43A H43A 119.7 . . ?
C42A C43A C44A 120.6(6) . . ?
C44A C43A H43A 119.7 . . ?
C31A C44A C43A 121.5(7) . . ?
C31A C44A C45A 119.5(6) . . ?
C45A C44A C43A 118.9(6) . . ?
C34A C45A C44A 119.5(5) . . ?
C34A C45A C46A 120.3(5) . . ?
C46A C45A C44A 120.3(5) . . ?
C37A C46A C45A 119.5(5) . . ?
C41A C46A C37A 119.7(5) . . ?
C41A C46A C45A 120.8(5) . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C44 120.6(6) . . ?
C44 C31 H31 119.7 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.3(6) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 118.4(7) . . ?
C45 C34 C33 120.2(5) . . ?
C45 C34 C35 121.4(5) . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.6(5) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(6) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 119.8(7) . . ?
C36 C37 C46 121.1(5) . . ?
C38 C37 C46 119.1(5) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(6) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(6) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(6) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.2(7) . . ?
C40 C41 C46 119.7(5) . . ?
C46 C41 C42 120.1(5) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(5) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(5) . . ?
C44 C43 H43 119.7 . . ?
C31 C44 C43 121.1(7) . . ?
C31 C44 C45 118.9(5) . . ?
C45 C44 C43 119.9(5) . . ?
C34 C45 C44 120.6(5) . . ?
C34 C45 C46 119.9(5) . . ?
C46 C45 C44 119.5(5) . . ?
C41 C46 C37 120.5(5) . . ?
C41 C46 C45 120.7(5) . . ?
C45 C46 C37 118.9(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 O2 C27 O1 -4.3(10) 2_665 . . . ?
Eu1 O2 C27 C28 175.5(5) 2_665 . . . ?
Eu1 O5 C26 O6 -17.3(5) 1_565 . . . ?
Eu1 O5 C26 C22 158.0(4) 1_565 . . . ?
Eu1 O6 C26 O5 17.2(5) 1_565 . . . ?
Eu1 O6 C26 C22 -158.1(4) 1_565 . . . ?
Eu1 N1 C1 C2 -175.9(4) . . . . ?
Eu1 N1 C5 C4 178.0(3) . . . . ?
Eu1 N1 C5 C6 -0.6(5) . . . . ?
Eu1 N2 C6 C5 4.3(5) . . . . ?
Eu1 N2 C6 C7 -175.1(3) . . . . ?
Eu1 N2 C10 C9 172.3(5) . . . . ?
O1 C27 C28 C29 -168.9(5) . . . . ?
O1 C27 C28 C30 10.4(6) . . . 2_655 ?
O2 C27 C28 C29 11.3(6) . . . . ?
O2 C27 C28 C30 -169.5(5) . . . 2_655 ?
N1 C1 C2 C3 -2.3(9) . . . . ?
N1 C5 C6 N2 -2.4(6) . . . . ?
N1 C5 C6 C7 177.0(4) . . . . ?
N2 C6 C7 C8 3.4(7) . . . . ?
N2 C6 C7 C12 -176.5(4) . . . . ?
N4 C11 C12 N3 -1.0(7) . . . . ?
N4 C11 C12 C7 178.3(4) . . . . ?
N4 C13 C14 C15 -179.7(5) . . . . ?
N4 C13 C18 N3 -0.9(7) . . . . ?
N4 C13 C18 C17 179.6(5) . . . . ?
C1 N1 C5 C4 0.2(6) . . . . ?
C1 N1 C5 C6 -178.4(4) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C2 C3 C4 C5 1.5(7) . . . . ?
C2 C3 C4 C11 -179.7(5) . . . . ?
C3 C4 C5 N1 -1.9(7) . . . . ?
C3 C4 C5 C6 176.7(4) . . . . ?
C3 C4 C11 N4 5.4(7) . . . . ?
C3 C4 C11 C12 -175.5(4) . . . . ?
C4 C5 C6 N2 179.0(4) . . . . ?
C4 C5 C6 C7 -1.6(6) . . . . ?
C4 C11 C12 N3 180.0(4) . . . . ?
C4 C11 C12 C7 -0.7(6) . . . . ?
C5 N1 C1 C2 1.9(7) . . . . ?
C5 C4 C11 N4 -175.8(4) . . . . ?
C5 C4 C11 C12 3.2(6) . . . . ?
C5 C6 C7 C8 -176.0(4) . . . . ?
C5 C6 C7 C12 4.2(6) . . . . ?
C6 N2 C10 C9 -1.5(8) . . . . ?
C6 C7 C8 C9 -2.7(8) . . . . ?
C6 C7 C12 N3 176.4(4) . . . . ?
C6 C7 C12 C11 -3.0(7) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C8 C7 C12 N3 -3.4(7) . . . . ?
C8 C7 C12 C11 177.2(5) . . . . ?
C8 C9 C10 N2 2.1(10) . . . . ?
C10 N2 C6 C5 178.1(4) . . . . ?
C10 N2 C6 C7 -1.3(7) . . . . ?
C11 N4 C13 C14 178.7(4) . . . . ?
C11 N4 C13 C18 -0.1(7) . . . . ?
C11 C4 C5 N1 179.3(4) . . . . ?
C11 C4 C5 C6 -2.1(6) . . . . ?
C12 N3 C18 C13 0.9(7) . . . . ?
C12 N3 C18 C17 -179.6(5) . . . . ?
C12 C7 C8 C9 177.1(5) . . . . ?
C13 N4 C11 C4 -180.0(4) . . . . ?
C13 N4 C11 C12 1.0(7) . . . . ?
C13 C14 C15 C16 0.8(9) . . . . ?
C14 C13 C18 N3 -179.7(5) . . . . ?
C14 C13 C18 C17 0.8(8) . . . . ?
C14 C15 C16 C17 -0.5(10) . . . . ?
C15 C16 C17 C18 0.4(10) . . . . ?
C16 C17 C18 N3 179.9(5) . . . . ?
C16 C17 C18 C13 -0.6(9) . . . . ?
C18 N3 C12 C7 -179.3(4) . . . . ?
C18 N3 C12 C11 0.0(7) . . . . ?
C18 C13 C14 C15 -0.9(8) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C20 C19 C24 C23 8.0(8) . . . . ?
C20 C19 C25 O3 -24.6(6) . . . . ?
C20 C19 C25 O4 154.5(5) . . . . ?
C20 C21 C22 C23 5.6(8) . . . . ?
C20 C21 C22 C26 -168.6(5) . . . . ?
C21 C22 C23 C24 -5.1(8) . . . . ?
C21 C22 C26 Eu1 95.6(10) . . . 1_565 ?
C21 C22 C26 O5 8.6(7) . . . . ?
C21 C22 C26 O6 -176.1(5) . . . . ?
C22 C23 C24 C19 -1.8(8) . . . . ?
C23 C22 C26 Eu1 -78.5(10) . . . 1_565 ?
C23 C22 C26 O5 -165.4(5) . . . . ?
C23 C22 C26 O6 9.9(7) . . . . ?
C24 C19 C20 C21 -7.4(8) . . . . ?
C24 C19 C25 O3 154.3(5) . . . . ?
C24 C19 C25 O4 -26.6(7) . . . . ?
C25 C19 C20 C21 171.5(5) . . . . ?
C25 C19 C24 C23 -170.9(5) . . . . ?
C26 C22 C23 C24 169.0(5) . . . . ?
C27 C28 C29 C30 179.7(5) . . . . ?
C28 C29 C30 C28 -0.4(10) . . . 2_655 ?
C30 C28 C29 C30 0.4(9) 2_655 . . . ?
C31A C32A C33A C34A 0.02(16) . . . . ?
C31A C44A C45A C34A 0.0(2) . . . . ?
C31A C44A C45A C46A 180.00(13) . . . . ?
C32A C31A C44A C43A 180.00(11) . . . . ?
C32A C31A C44A C45A 0.01(17) . . . . ?
C32A C33A C34A C35A 179.99(13) . . . . ?
C32A C33A C34A C45A 0.0(2) . . . . ?
C33A C34A C35A C36A 179.98(13) . . . . ?
C33A C34A C45A C44A 0.0(2) . . . . ?
C33A C34A C45A C46A -179.99(15) . . . . ?
C34A C35A C36A C37A 0.01(18) . . . . ?
C34A C45A C46A C37A 0.0(2) . . . . ?
C34A C45A C46A C41A 180.00(15) . . . . ?
C35A C34A C45A C44A 180.00(15) . . . . ?
C35A C34A C45A C46A 0.0(2) . . . . ?
C35A C36A C37A C38A 180.00(13) . . . . ?
C35A C36A C37A C46A -0.01(18) . . . . ?
C36A C37A C38A C39A 180.00(13) . . . . ?
C36A C37A C46A C41A 180.00(13) . . . . ?
C36A C37A C46A C45A 0.0(2) . . . . ?
C37A C38A C39A C40A 0.0(2) . . . . ?
C38A C37A C46A C41A 0.0(2) . . . . ?
C38A C37A C46A C45A 179.99(15) . . . . ?
C38A C39A C40A C41A 0.0(2) . . . . ?
C39A C40A C41A C42A 180.00(15) . . . . ?
C39A C40A C41A C46A 0.0(2) . . . . ?
C40A C41A C42A C43A -179.99(15) . . . . ?
C40A C41A C46A C37A 0.0(2) . . . . ?
C40A C41A C46A C45A 180.00(15) . . . . ?
C41A C42A C43A C44A 0.0(2) . . . . ?
C42A C41A C46A C37A -179.99(15) . . . . ?
C42A C41A C46A C45A 0.0(2) . . . . ?
C42A C43A C44A C31A -179.99(13) . . . . ?
C42A C43A C44A C45A 0.0(2) . . . . ?
C43A C44A C45A C34A 179.99(15) . . . . ?
C43A C44A C45A C46A 0.0(2) . . . . ?
C44A C31A C32A C33A -0.01(11) . . . . ?
C44A C45A C46A C37A 180.00(15) . . . . ?
C44A C45A C46A C41A 0.0(2) . . . . ?
C45A C34A C35A C36A 0.0(2) . . . . ?
C46A C37A C38A C39A 0.0(2) . . . . ?
C46A C41A C42A C43A 0.0(2) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C31 C44 C45 C34 1.4(16) . . . . ?
C31 C44 C45 C46 -178.9(9) . . . . ?
C32 C31 C44 C43 -178.4(8) . . . . ?
C32 C31 C44 C45 -1.9(12) . . . . ?
C32 C33 C34 C35 -178.5(7) . . . . ?
C32 C33 C34 C45 -1.1(12) . . . . ?
C33 C34 C35 C36 179.8(9) . . . . ?
C33 C34 C45 C44 0.1(16) . . . . ?
C33 C34 C45 C46 -179.7(9) . . . . ?
C34 C35 C36 C37 -0.9(17) . . . . ?
C34 C45 C46 C37 0.6(16) . . . . ?
C34 C45 C46 C41 -179.8(11) . . . . ?
C35 C34 C45 C44 177.4(11) . . . . ?
C35 C34 C45 C46 -2.3(17) . . . . ?
C35 C36 C37 C38 -180.0(11) . . . . ?
C35 C36 C37 C46 -0.8(17) . . . . ?
C36 C37 C38 C39 178.5(11) . . . . ?
C36 C37 C46 C41 -178.7(11) . . . . ?
C36 C37 C46 C45 0.9(17) . . . . ?
C37 C38 C39 C40 -0.5(17) . . . . ?
C38 C37 C46 C41 0.5(17) . . . . ?
C38 C37 C46 C45 -179.9(10) . . . . ?
C38 C39 C40 C41 1.8(17) . . . . ?
C39 C40 C41 C42 178.5(10) . . . . ?
C39 C40 C41 C46 -2.0(17) . . . . ?
C40 C41 C42 C43 179.3(11) . . . . ?
C40 C41 C46 C37 0.9(17) . . . . ?
C40 C41 C46 C45 -178.7(10) . . . . ?
C41 C42 C43 C44 -1.7(17) . . . . ?
C42 C41 C46 C37 -179.7(11) . . . . ?
C42 C41 C46 C45 0.8(17) . . . . ?
C42 C43 C44 C31 179.4(9) . . . . ?
C42 C43 C44 C45 2.9(17) . . . . ?
C43 C44 C45 C34 178.0(11) . . . . ?
C43 C44 C45 C46 -2.3(17) . . . . ?
C44 C31 C32 C33 0.9(5) . . . . ?
C44 C45 C46 C37 -179.1(11) . . . . ?
C44 C45 C46 C41 0.4(17) . . . . ?
C45 C34 C35 C36 2.4(17) . . . . ?
C46 C37 C38 C39 -0.7(17) . . . . ?
C46 C41 C42 C43 -0.1(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZU-500(Dy)-Pyrene
_database_code_depnum_ccdc_archive 'CCDC 2442529'
loop_
_audit_author_name
_audit_author_address
'Da-Shuai Zhang'
;College of Chemistry and Chemical Engineering, Dezhou University
China
;
_audit_update_record             
;
2025-07-06 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_audit_creation_date             2025-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Dy N4 O7, 0.5(C16 H10)'
_chemical_formula_sum            'C38 H23 Dy N4 O7'
_chemical_formula_weight         810.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.6303(4)
_cell_length_b                   10.1848(4)
_cell_length_c                   16.0924(7)
_cell_angle_alpha                71.652(2)
_cell_angle_beta                 80.612(2)
_cell_angle_gamma                84.991(2)
_cell_volume                     1476.99(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      60.196
_cell_measurement_theta_min      4.051
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.4808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1391 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.6395.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19123
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.372
_diffrn_reflns_theta_min         1.347
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_target            Mo
_diffrn_source_voltage           69.69
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6032
_reflns_number_total             6423
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.997
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         6423
_refine_ls_number_restraints     1118
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.074
_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)+(0.0234P)²+6.2438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0858
_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
 C32-C31 = C33-C32 = C34-C33 = C35-C34 = C36-C35 = C37-C36 = C38-C37 = C39-C38
 = C40-C39 = C41-C40 = C46-C41 = C46-C37 = C46-C45 = C45-C34 = C45-C44 = C44-
 C31 = C44-C43 = C43-C42 = C42-C41
 1.395 with sigma of 0.01
 C45-C33 \\sim C33-C31 \\sim C34-C32 \\sim C44-C32 \\sim C45-C31 \\sim C44-C34
 with sigma of 0.01
 C45-C35 \\sim C37-C35 \\sim C36-C34 \\sim C46-C36 \\sim C45-C37 \\sim C46-C34
 with sigma of 0.01
 C41-C37 \\sim C39-C37 \\sim C46-C38 \\sim C40-C38 \\sim C41-C39 \\sim C46-C40
 with sigma of 0.01
 C46-C44 \\sim C45-C41 \\sim C46-C42 \\sim C43-C41 \\sim C44-C42 \\sim C45-C43
 with sigma of 0.01
3. Restrained planarity
 C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46
 with sigma of 0.02
 C36A, C31A, C32A, C44A, C33A, C43A, C45A, C34A, C42A, C46A, C35A, C41A, C37A,
 C40A, C38A, C39A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim
C45A \\sim C46A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Same fragment restrains
{C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A,
C44A, C45A, C46A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46}
6. Others
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=0.5*(1-FVAR(2))
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(C45)=Sof(C46)=0.5*FVAR(2)
7.a Rotating group:
 O7(H7A,H7B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30),
  C31A(H31A), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A), C38A(H38A),
 C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.75942(2) 0.53948(2) 0.89053(2) 0.01439(7) Uani 1 1 d . . . . .
O1 O 0.6145(3) 0.3530(3) 0.9551(2) 0.0192(6) Uani 1 1 d . . . . .
O2 O 0.4013(3) 0.3402(3) 1.0346(2) 0.0210(6) Uani 1 1 d . . . . .
O3 O 0.9260(3) 0.3712(3) 0.8864(2) 0.0216(7) Uani 1 1 d . . . . .
O4 O 1.1471(3) 0.3041(3) 0.9110(2) 0.0285(8) Uani 1 1 d . . . . .
O5 O 0.7911(3) -0.2145(3) 0.8049(2) 0.0218(7) Uani 1 1 d . . . . .
O6 O 0.9690(3) -0.3284(3) 0.8687(2) 0.0190(6) Uani 1 1 d . . . . .
O7 O 0.8290(3) 0.4853(3) 1.03162(19) 0.0156(6) Uani 1 1 d . . . . .
H7A H 0.853626 0.560450 1.039813 0.023 Uiso 1 1 d R U . . .
H7B H 0.906002 0.432608 1.033824 0.023 Uiso 1 1 d R U . . .
N1 N 0.5702(4) 0.5845(4) 0.7917(2) 0.0165(7) Uani 1 1 d . . . . .
N2 N 0.8450(3) 0.5631(4) 0.7264(2) 0.0163(7) Uani 1 1 d . . . . .
N3 N 0.4404(4) 0.6719(4) 0.5018(2) 0.0181(7) Uani 1 1 d . . . . .
N4 N 0.7307(4) 0.6614(4) 0.4332(2) 0.0203(8) Uani 1 1 d . . . . .
C1 C 0.4347(4) 0.5957(5) 0.8245(3) 0.0198(9) Uani 1 1 d . . . . .
H1 H 0.410817 0.579329 0.886477 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3266(5) 0.6300(5) 0.7729(3) 0.0220(9) Uani 1 1 d . . . . .
H2 H 0.231844 0.639594 0.798809 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3599(4) 0.6499(5) 0.6832(3) 0.0188(8) Uani 1 1 d . . . . .
H3 H 0.288173 0.673833 0.646300 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5000(4) 0.6345(4) 0.6473(3) 0.0154(8) Uani 1 1 d . . . . .
C5 C 0.6025(4) 0.6037(4) 0.7034(3) 0.0144(8) Uani 1 1 d . . . . .
C6 C 0.7514(4) 0.5951(4) 0.6680(3) 0.0162(8) Uani 1 1 d . . . . .
C7 C 0.7925(4) 0.6199(4) 0.5773(3) 0.0176(8) Uani 1 1 d . . . . .
C8 C 0.9368(5) 0.6205(5) 0.5459(3) 0.0229(9) Uani 1 1 d . . . . .
H8 H 0.968455 0.641735 0.484183 0.027 Uiso 1 1 calc R U . . .
C9 C 1.0325(5) 0.5903(5) 0.6046(3) 0.0261(10) Uani 1 1 d . . . . .
H9 H 1.130831 0.589557 0.584409 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9818(4) 0.5609(5) 0.6946(3) 0.0212(9) Uani 1 1 d . . . . .
H10 H 1.047962 0.538074 0.735265 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5407(4) 0.6513(4) 0.5527(3) 0.0166(8) Uani 1 1 d . . . . .
C12 C 0.6867(4) 0.6461(4) 0.5184(3) 0.0176(8) Uani 1 1 d . . . . .
C13 C 0.6297(5) 0.6838(5) 0.3803(3) 0.0197(9) Uani 1 1 d . . . . .
C14 C 0.4835(4) 0.6890(4) 0.4150(3) 0.0176(8) Uani 1 1 d . . . . .
C15 C 0.3833(5) 0.7120(5) 0.3561(3) 0.0233(9) Uani 1 1 d . . . . .
H15 H 0.285620 0.714797 0.377863 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4266(5) 0.7302(5) 0.2677(3) 0.0266(10) Uani 1 1 d . . . . .
H16 H 0.358546 0.746498 0.228571 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5721(5) 0.7250(5) 0.2342(3) 0.0281(10) Uani 1 1 d . . . . .
H17 H 0.600544 0.737901 0.172859 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6705(5) 0.7018(5) 0.2887(3) 0.0250(10) Uani 1 1 d . . . . .
H18 H 0.767466 0.697497 0.265626 0.030 Uiso 1 1 calc R U . . .
C19 C 1.0182(4) 0.1626(4) 0.8622(3) 0.0173(8) Uani 1 1 d . . . . .
C20 C 1.0939(5) 0.0408(5) 0.8970(3) 0.0222(9) Uani 1 1 d . . . . .
H20 H 1.166897 0.040758 0.930198 0.027 Uiso 1 1 calc R U . . .
C21 C 1.0637(5) -0.0812(4) 0.8835(3) 0.0214(9) Uani 1 1 d . . . . .
H21 H 1.114955 -0.164574 0.908443 0.026 Uiso 1 1 calc R U . . .
C22 C 0.9587(4) -0.0821(4) 0.8336(3) 0.0181(8) Uani 1 1 d . . . . .
C23 C 0.8930(5) 0.0433(5) 0.7908(3) 0.0225(9) Uani 1 1 d . . . . .
H23 H 0.827509 0.045348 0.752183 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9233(5) 0.1650(5) 0.8046(3) 0.0222(9) Uani 1 1 d . . . . .
H24 H 0.879389 0.250246 0.774812 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0339(4) 0.2883(4) 0.8889(3) 0.0170(8) Uani 1 1 d . . . . .
C26 C 0.9048(4) -0.2153(4) 0.8334(3) 0.0176(8) Uani 1 1 d . . . . .
C27 C 0.5058(4) 0.2885(4) 0.9959(3) 0.0160(8) Uani 1 1 d . . . . .
C28 C 0.5024(4) 0.1387(4) 0.9987(3) 0.0147(8) Uani 1 1 d . . . . .
C29 C 0.3796(5) 0.0638(4) 1.0319(3) 0.0230(9) Uani 1 1 d . . . . .
H29 H 0.296474 0.107289 1.053430 0.028 Uiso 1 1 calc R U . . .
C30 C 0.3778(5) -0.0728(4) 1.0337(3) 0.0219(9) Uani 1 1 d . . . . .
H30 H 0.293848 -0.122307 1.057291 0.026 Uiso 1 1 calc R U . . .
C31A C 0.1925(17) 1.0351(6) 0.4660(10) 0.037(4) Uani 0.225(3) 1 d D U P A -2
H31A H 0.138554 1.050155 0.419182 0.045 Uiso 0.225(3) 1 calc R U P A -2
C32A C 0.1245(17) 1.0223(6) 0.5522(10) 0.042(4) Uani 0.225(3) 1 d D U P A -2
H32A H 0.024632 1.028686 0.563588 0.050 Uiso 0.225(3) 1 calc R U P A -2
C33A C 0.2032(18) 1.0003(7) 0.6209(9) 0.039(3) Uani 0.225(3) 1 d D U P A -2
H33A H 0.157033 0.991716 0.679179 0.047 Uiso 0.225(3) 1 calc R U P A -2
C34A C 0.3512(17) 0.9909(7) 0.6041(8) 0.032(3) Uani 0.225(3) 1 d D U P A -2
C35A C 0.4303(18) 0.9686(10) 0.6742(9) 0.033(3) Uani 0.225(3) 1 d D U P A -2
H35A H 0.383907 0.959946 0.732420 0.039 Uiso 0.225(3) 1 calc R U P A -2
C36A C 0.5768(18) 0.9592(10) 0.6576(9) 0.031(3) Uani 0.225(3) 1 d D U P A -2
H36A H 0.630467 0.944179 0.704575 0.037 Uiso 0.225(3) 1 calc R U P A -2
C37A C 0.6455(16) 0.9719(9) 0.5716(8) 0.029(3) Uani 0.225(3) 1 d D U P A -2
C38A C 0.7924(17) 0.9622(11) 0.5566(10) 0.033(3) Uani 0.225(3) 1 d D U P A -2
H38A H 0.845035 0.947170 0.604019 0.040 Uiso 0.225(3) 1 calc R U P A -2
C39A C 0.8618(17) 0.9747(12) 0.4708(10) 0.035(3) Uani 0.225(3) 1 d D U P A -2
H39A H 0.961751 0.968192 0.460165 0.042 Uiso 0.225(3) 1 calc R U P A -2
C40A C 0.7847(17) 0.9968(12) 0.4014(9) 0.035(3) Uani 0.225(3) 1 d D U P A -2
H40A H 0.832352 1.005197 0.343522 0.042 Uiso 0.225(3) 1 calc R U P A -2
C41A C 0.6367(16) 1.0066(9) 0.4163(8) 0.030(3) Uani 0.225(3) 1 d D U P A -2
C42A C 0.5561(17) 1.0291(10) 0.3459(8) 0.034(3) Uani 0.225(3) 1 d D U P A -2
H42A H 0.602132 1.037786 0.287677 0.040 Uiso 0.225(3) 1 calc R U P A -2
C43A C 0.4094(17) 1.0385(9) 0.3627(9) 0.032(3) Uani 0.225(3) 1 d D U P A -2
H43A H 0.355960 1.053538 0.315694 0.039 Uiso 0.225(3) 1 calc R U P A -2
C44A C 0.3395(16) 1.0258(6) 0.4492(8) 0.032(3) Uani 0.225(3) 1 d D U P A -2
C45A C 0.4189(15) 1.0035(6) 0.5188(8) 0.028(3) Uani 0.225(3) 1 d D U P A -2
C46A C 0.5677(15) 0.9940(8) 0.5020(7) 0.028(2) Uani 0.225(3) 1 d D U P A -2
C31 C 0.2930(18) 0.9852(13) 0.6574(10) 0.036(3) Uani 0.275(3) 1 d D U P A -1
H31 H 0.195192 0.990938 0.678080 0.044 Uiso 0.275(3) 1 calc R U P A -1
C32 C 0.3913(18) 0.9603(13) 0.7166(9) 0.035(3) Uani 0.275(3) 1 d D U P A -1
H32 H 0.359941 0.949260 0.777416 0.042 Uiso 0.275(3) 1 calc R U P A -1
C33 C 0.5346(18) 0.9516(13) 0.6864(9) 0.031(3) Uani 0.275(3) 1 d D U P A -1
H33 H 0.600772 0.934739 0.726731 0.038 Uiso 0.275(3) 1 calc R U P A -1
C34 C 0.5819(17) 0.9678(16) 0.5965(9) 0.029(3) Uani 0.275(3) 1 d D U P A -1
C35 C 0.7269(17) 0.9600(17) 0.5661(10) 0.030(3) Uani 0.275(3) 1 d D U P A -1
H35 H 0.793191 0.943897 0.606262 0.037 Uiso 0.275(3) 1 calc R U P A -1
C36 C 0.7736(17) 0.9758(17) 0.4767(10) 0.034(3) Uani 0.275(3) 1 d D U P A -1
H36 H 0.871481 0.970438 0.456170 0.041 Uiso 0.275(3) 1 calc R U P A -1
C37 C 0.6756(16) 0.9998(17) 0.4174(9) 0.030(3) Uani 0.275(3) 1 d D U P A -1
C38 C 0.7239(17) 1.0148(17) 0.3283(10) 0.034(3) Uani 0.275(3) 1 d D U P A -1
H38 H 0.821917 1.007496 0.308499 0.040 Uiso 0.275(3) 1 calc R U P A -1
C39 C 0.6268(18) 1.0407(17) 0.2684(9) 0.036(3) Uani 0.275(3) 1 d D U P A -1
H39 H 0.659121 1.051280 0.207681 0.043 Uiso 0.275(3) 1 calc R U P A -1
C40 C 0.4836(18) 1.0509(17) 0.2975(9) 0.032(3) Uani 0.275(3) 1 d D U P A -1
H40 H 0.418427 1.069608 0.256443 0.038 Uiso 0.275(3) 1 calc R U P A -1
C41 C 0.4342(16) 1.0339(17) 0.3872(9) 0.030(3) Uani 0.275(3) 1 d D U P A -1
C42 C 0.2881(17) 1.0420(17) 0.4181(10) 0.035(3) Uani 0.275(3) 1 d D U P A -1
H42 H 0.221822 1.058276 0.377945 0.042 Uiso 0.275(3) 1 calc R U P A -1
C43 C 0.2415(17) 1.0261(17) 0.5073(10) 0.036(3) Uani 0.275(3) 1 d D U P A -1
H43 H 0.143489 1.031738 0.527601 0.044 Uiso 0.275(3) 1 calc R U P A -1
C44 C 0.3393(17) 1.0015(16) 0.5679(9) 0.034(3) Uani 0.275(3) 1 d D U P A -1
C45 C 0.4842(16) 0.9927(16) 0.5375(9) 0.028(3) Uani 0.275(3) 1 d D U P A -1
C46 C 0.5315(16) 1.0086(16) 0.4472(9) 0.027(2) Uani 0.275(3) 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.320(3) . ?
Dy1 O2 2.311(3) 2_667 ?
Dy1 O3 2.253(3) . ?
Dy1 O5 2.468(3) 1_565 ?
Dy1 O6 2.440(3) 1_565 ?
Dy1 O7 2.356(3) . ?
Dy1 N1 2.530(3) . ?
Dy1 N2 2.576(3) . ?
Dy1 C26 2.791(4) 1_565 ?
O1 C27 1.258(5) . ?
O2 C27 1.260(5) . ?
O3 C25 1.277(5) . ?
O4 C25 1.239(5) . ?
O5 C26 1.253(5) . ?
O6 C26 1.268(5) . ?
O7 H7A 0.8747 . ?
O7 H7B 0.8749 . ?
N1 C1 1.335(5) . ?
N1 C5 1.359(5) . ?
N2 C6 1.354(5) . ?
N2 C10 1.334(5) . ?
N3 C11 1.328(5) . ?
N3 C14 1.351(6) . ?
N4 C12 1.330(5) . ?
N4 C13 1.354(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(6) . ?
C4 C5 1.396(6) . ?
C4 C11 1.467(6) . ?
C5 C6 1.460(5) . ?
C6 C7 1.396(6) . ?
C7 C8 1.399(6) . ?
C7 C12 1.454(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.428(6) . ?
C13 C14 1.430(6) . ?
C13 C18 1.420(6) . ?
C14 C15 1.415(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.420(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.351(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(6) . ?
C19 C24 1.397(6) . ?
C19 C25 1.500(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(6) . ?
C22 C23 1.398(6) . ?
C22 C26 1.496(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C24 H24 0.9500 . ?
C27 C28 1.515(5) . ?
C28 C29 1.400(6) . ?
C28 C30 1.393(6) 2_657 ?
C29 H29 0.9500 . ?
C29 C30 1.384(6) . ?
C30 H30 0.9500 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.405(10) . ?
C31A C44A 1.398(10) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.391(10) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.408(10) . ?
C34A C35A 1.413(10) . ?
C34A C45A 1.391(9) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.393(10) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.404(10) . ?
C37A C38A 1.396(10) . ?
C37A C46A 1.398(9) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.404(10) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.390(10) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.406(10) . ?
C41A C42A 1.425(10) . ?
C41A C46A 1.401(9) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.395(10) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.416(10) . ?
C44A C45A 1.407(9) . ?
C45A C46A 1.415(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(8) . ?
C31 C44 1.398(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.405(8) . ?
C34 C35 1.407(8) . ?
C34 C45 1.397(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.403(8) . ?
C37 C38 1.397(8) . ?
C37 C46 1.397(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.405(8) . ?
C41 C42 1.418(8) . ?
C41 C46 1.404(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.415(8) . ?
C44 C45 1.406(7) . ?
C45 C46 1.412(6) . ?

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 Dy1 O5 150.09(10) . 1_565 ?
O1 Dy1 O6 155.82(11) . 1_565 ?
O1 Dy1 O7 84.88(11) . . ?
O1 Dy1 N1 76.00(11) . . ?
O1 Dy1 N2 110.78(11) . . ?
O1 Dy1 C26 170.00(11) . 1_565 ?
O2 Dy1 O1 86.40(11) 2_667 . ?
O2 Dy1 O5 75.18(11) 2_667 1_565 ?
O2 Dy1 O6 100.25(10) 2_667 1_565 ?
O2 Dy1 O7 75.18(10) 2_667 . ?
O2 Dy1 N1 82.00(11) 2_667 . ?
O2 Dy1 N2 134.95(11) 2_667 . ?
O2 Dy1 C26 83.79(11) 2_667 1_565 ?
O3 Dy1 O1 82.79(11) . . ?
O3 Dy1 O2 152.20(12) . 2_667 ?
O3 Dy1 O5 123.66(11) . 1_565 ?
O3 Dy1 O6 80.68(10) . 1_565 ?
O3 Dy1 O7 78.39(11) . . ?
O3 Dy1 N1 119.62(11) . . ?
O3 Dy1 N2 72.82(11) . . ?
O3 Dy1 C26 105.16(12) . 1_565 ?
O5 Dy1 N1 78.22(11) 1_565 . ?
O5 Dy1 N2 69.97(11) 1_565 . ?
O5 Dy1 C26 26.68(11) 1_565 1_565 ?
O6 Dy1 O5 53.09(10) 1_565 1_565 ?
O6 Dy1 N1 127.76(11) 1_565 . ?
O6 Dy1 N2 80.92(11) 1_565 . ?
O6 Dy1 C26 27.02(11) 1_565 1_565 ?
O7 Dy1 O5 112.06(10) . 1_565 ?
O7 Dy1 O6 74.61(10) . 1_565 ?
O7 Dy1 N1 151.03(11) . . ?
O7 Dy1 N2 144.72(10) . . ?
O7 Dy1 C26 90.74(11) . 1_565 ?
N1 Dy1 N2 63.85(11) . . ?
N1 Dy1 C26 104.44(12) . 1_565 ?
N2 Dy1 C26 77.80(12) . 1_565 ?
C27 O1 Dy1 158.3(3) . . ?
C27 O2 Dy1 169.2(3) . 2_667 ?
C25 O3 Dy1 169.8(3) . . ?
C26 O5 Dy1 91.2(2) . 1_545 ?
C26 O6 Dy1 92.1(2) . 1_545 ?
Dy1 O7 H7A 109.7 . . ?
Dy1 O7 H7B 109.7 . . ?
H7A O7 H7B 104.3 . . ?
C1 N1 Dy1 120.7(3) . . ?
C1 N1 C5 117.7(4) . . ?
C5 N1 Dy1 121.6(3) . . ?
C6 N2 Dy1 120.0(3) . . ?
C10 N2 Dy1 121.6(3) . . ?
C10 N2 C6 118.0(4) . . ?
C11 N3 C14 116.6(4) . . ?
C12 N4 C13 116.5(4) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C11 121.5(4) . . ?
C5 C4 C11 120.0(4) . . ?
N1 C5 C4 122.4(4) . . ?
N1 C5 C6 117.1(4) . . ?
C4 C5 C6 120.5(4) . . ?
N2 C6 C5 117.3(4) . . ?
N2 C6 C7 122.6(4) . . ?
C7 C6 C5 120.1(4) . . ?
C6 C7 C8 117.9(4) . . ?
C6 C7 C12 120.1(4) . . ?
C8 C7 C12 122.0(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.4(4) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 123.3(4) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N3 C11 C4 118.9(4) . . ?
N3 C11 C12 122.2(4) . . ?
C12 C11 C4 119.0(4) . . ?
N4 C12 C7 117.9(4) . . ?
N4 C12 C11 121.9(4) . . ?
C11 C12 C7 120.1(4) . . ?
N4 C13 C14 121.4(4) . . ?
N4 C13 C18 119.0(4) . . ?
C18 C13 C14 119.6(4) . . ?
N3 C14 C13 121.4(4) . . ?
N3 C14 C15 120.1(4) . . ?
C15 C14 C13 118.5(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C24 119.1(4) . . ?
C20 C19 C25 120.3(4) . . ?
C24 C19 C25 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.0(4) . . ?
C21 C22 C26 120.9(4) . . ?
C23 C22 C26 119.7(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
O3 C25 C19 115.6(4) . . ?
O4 C25 O3 125.5(4) . . ?
O4 C25 C19 118.9(4) . . ?
O5 C26 Dy1 62.2(2) . 1_545 ?
O5 C26 O6 120.9(4) . . ?
O5 C26 C22 119.5(4) . . ?
O6 C26 Dy1 60.9(2) . 1_545 ?
O6 C26 C22 119.3(4) . . ?
C22 C26 Dy1 160.1(3) . 1_545 ?
O1 C27 O2 124.2(4) . . ?
O1 C27 C28 117.2(4) . . ?
O2 C27 C28 118.5(4) . . ?
C29 C28 C27 121.5(4) . . ?
C30 C28 C27 120.2(4) 2_657 . ?
C30 C28 C29 118.3(4) 2_657 . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C30 H30 119.6 2_657 . ?
C29 C30 C28 120.8(4) . 2_657 ?
C29 C30 H30 119.6 . . ?
C32A C31A H31A 120.0 . . ?
C44A C31A H31A 120.0 . . ?
C44A C31A C32A 119.9(6) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A C31A 120.2(6) . . ?
C33A C32A H32A 119.9 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 119.9(6) . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 119.6(7) . . ?
C45A C34A C33A 120.1(6) . . ?
C45A C34A C35A 120.3(5) . . ?
C34A C35A H35A 120.2 . . ?
C36A C35A C34A 119.6(6) . . ?
C36A C35A H35A 120.2 . . ?
C35A C36A H36A 119.9 . . ?
C35A C36A C37A 120.2(6) . . ?
C37A C36A H36A 119.9 . . ?
C38A C37A C36A 119.2(7) . . ?
C38A C37A C46A 120.4(6) . . ?
C46A C37A C36A 120.4(5) . . ?
C37A C38A H38A 120.2 . . ?
C37A C38A C39A 119.5(6) . . ?
C39A C38A H38A 120.2 . . ?
C38A C39A H39A 119.9 . . ?
C40A C39A C38A 120.2(6) . . ?
C40A C39A H39A 119.9 . . ?
C39A C40A H40A 119.8 . . ?
C39A C40A C41A 120.4(6) . . ?
C41A C40A H40A 119.8 . . ?
C40A C41A C42A 121.2(7) . . ?
C46A C41A C40A 119.2(6) . . ?
C46A C41A C42A 119.6(5) . . ?
C41A C42A H42A 120.1 . . ?
C43A C42A C41A 119.9(6) . . ?
C43A C42A H42A 120.1 . . ?
C42A C43A H43A 119.7 . . ?
C42A C43A C44A 120.6(6) . . ?
C44A C43A H43A 119.7 . . ?
C31A C44A C43A 120.6(7) . . ?
C31A C44A C45A 119.8(6) . . ?
C45A C44A C43A 119.6(5) . . ?
C34A C45A C44A 120.0(5) . . ?
C34A C45A C46A 120.1(5) . . ?
C44A C45A C46A 119.9(5) . . ?
C37A C46A C41A 120.2(5) . . ?
C37A C46A C45A 119.4(5) . . ?
C41A C46A C45A 120.4(5) . . ?
C32 C31 H31 120.1 . . ?
C44 C31 H31 120.1 . . ?
C44 C31 C32 119.9(6) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(6) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 120.2(6) . . ?
C45 C34 C33 119.6(5) . . ?
C45 C34 C35 120.1(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(5) . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.2(6) . . ?
C38 C37 C46 120.5(5) . . ?
C46 C37 C36 120.3(5) . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(6) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 121.2(6) . . ?
C46 C41 C40 119.3(5) . . ?
C46 C41 C42 119.5(5) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(5) . . ?
C44 C43 H43 119.8 . . ?
C31 C44 C43 120.6(6) . . ?
C31 C44 C45 119.9(5) . . ?
C45 C44 C43 119.5(5) . . ?
C34 C45 C44 120.1(4) . . ?
C34 C45 C46 119.7(4) . . ?
C44 C45 C46 120.1(4) . . ?
C37 C46 C41 119.9(4) . . ?
C37 C46 C45 119.9(4) . . ?
C41 C46 C45 120.2(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O4 0.87 1.79 2.629(4) 159.2 2_767 yes
O7 H7B O6 0.87 2.09 2.787(4) 135.8 2_757 yes

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
Dy1 O1 C27 O2 -9.1(11) . . . . ?
Dy1 O1 C27 C28 171.4(6) . . . . ?
Dy1 O2 C27 O1 -29.9(19) 2_667 . . . ?
Dy1 O2 C27 C28 149.6(14) 2_667 . . . ?
Dy1 O3 C25 O4 0(2) . . . . ?
Dy1 O5 C26 O6 16.9(4) 1_545 . . . ?
Dy1 O5 C26 C22 -157.3(3) 1_545 . . . ?
Dy1 O6 C26 O5 -17.1(4) 1_545 . . . ?
Dy1 O6 C26 C22 157.1(3) 1_545 . . . ?
Dy1 N1 C1 C2 175.3(3) . . . . ?
Dy1 N1 C5 C4 -177.2(3) . . . . ?
Dy1 N1 C5 C6 0.9(5) . . . . ?
Dy1 N2 C6 C5 -4.9(5) . . . . ?
Dy1 N2 C6 C7 174.9(3) . . . . ?
Dy1 N2 C10 C9 -171.8(4) . . . . ?
O1 C27 C28 C29 -171.3(4) . . . . ?
O1 C27 C28 C30 7.5(6) . . . 2_657 ?
O2 C27 C28 C29 9.2(6) . . . . ?
O2 C27 C28 C30 -172.1(4) . . . 2_657 ?
N1 C1 C2 C3 1.9(7) . . . . ?
N1 C5 C6 N2 2.6(5) . . . . ?
N1 C5 C6 C7 -177.1(4) . . . . ?
N2 C6 C7 C8 -4.4(6) . . . . ?
N2 C6 C7 C12 176.5(4) . . . . ?
N3 C11 C12 N4 -0.1(7) . . . . ?
N3 C11 C12 C7 -178.5(4) . . . . ?
N3 C14 C15 C16 179.6(4) . . . . ?
N4 C13 C14 N3 0.1(7) . . . . ?
N4 C13 C14 C15 -179.6(4) . . . . ?
N4 C13 C18 C17 -179.7(4) . . . . ?
C1 N1 C5 C4 0.1(6) . . . . ?
C1 N1 C5 C6 178.3(4) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C2 C3 C4 C11 178.6(4) . . . . ?
C3 C4 C5 N1 1.9(6) . . . . ?
C3 C4 C5 C6 -176.2(4) . . . . ?
C3 C4 C11 N3 -4.8(6) . . . . ?
C3 C4 C11 C12 174.6(4) . . . . ?
C4 C5 C6 N2 -179.2(4) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C4 C11 C12 N4 -179.6(4) . . . . ?
C4 C11 C12 C7 2.0(6) . . . . ?
C5 N1 C1 C2 -2.1(6) . . . . ?
C5 C4 C11 N3 175.8(4) . . . . ?
C5 C4 C11 C12 -4.7(6) . . . . ?
C5 C6 C7 C8 175.4(4) . . . . ?
C5 C6 C7 C12 -3.8(6) . . . . ?
C6 N2 C10 C9 0.3(7) . . . . ?
C6 C7 C8 C9 3.2(7) . . . . ?
C6 C7 C12 N4 -176.3(4) . . . . ?
C6 C7 C12 C11 2.2(6) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C8 C7 C12 N4 4.6(6) . . . . ?
C8 C7 C12 C11 -176.9(4) . . . . ?
C8 C9 C10 N2 -1.3(7) . . . . ?
C10 N2 C6 C5 -177.1(4) . . . . ?
C10 N2 C6 C7 2.6(6) . . . . ?
C11 N3 C14 C13 0.5(6) . . . . ?
C11 N3 C14 C15 -179.8(4) . . . . ?
C11 C4 C5 N1 -178.7(4) . . . . ?
C11 C4 C5 C6 3.2(6) . . . . ?
C12 N4 C13 C14 -0.7(6) . . . . ?
C12 N4 C13 C18 179.6(4) . . . . ?
C12 C7 C8 C9 -177.7(4) . . . . ?
C13 N4 C12 C7 179.2(4) . . . . ?
C13 N4 C12 C11 0.7(6) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 N3 C11 C4 179.0(4) . . . . ?
C14 N3 C11 C12 -0.5(6) . . . . ?
C14 C13 C18 C17 0.6(7) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C15 C16 C17 C18 0.1(8) . . . . ?
C16 C17 C18 C13 -0.7(7) . . . . ?
C18 C13 C14 N3 179.8(4) . . . . ?
C18 C13 C14 C15 0.0(6) . . . . ?
C19 C20 C21 C22 1.1(7) . . . . ?
C20 C19 C24 C23 7.6(7) . . . . ?
C20 C19 C25 O3 -151.3(4) . . . . ?
C20 C19 C25 O4 28.8(6) . . . . ?
C20 C21 C22 C23 5.7(7) . . . . ?
C20 C21 C22 C26 -167.6(4) . . . . ?
C21 C22 C23 C24 -5.8(7) . . . . ?
C21 C22 C26 Dy1 74.9(10) . . . 1_545 ?
C21 C22 C26 O5 164.2(4) . . . . ?
C21 C22 C26 O6 -10.1(6) . . . . ?
C22 C23 C24 C19 -0.8(7) . . . . ?
C23 C22 C26 Dy1 -98.3(9) . . . 1_545 ?
C23 C22 C26 O5 -9.1(6) . . . . ?
C23 C22 C26 O6 176.6(4) . . . . ?
C24 C19 C20 C21 -7.7(7) . . . . ?
C24 C19 C25 O3 26.2(6) . . . . ?
C24 C19 C25 O4 -153.7(4) . . . . ?
C25 C19 C20 C21 169.8(4) . . . . ?
C25 C19 C24 C23 -170.0(4) . . . . ?
C26 C22 C23 C24 167.5(4) . . . . ?
C27 C28 C29 C30 179.7(4) . . . . ?
C28 C29 C30 C28 -1.0(8) . . . 2_657 ?
C30 C28 C29 C30 0.9(8) 2_657 . . . ?
C31A C32A C33A C34A 0.00(16) . . . . ?
C31A C44A C45A C34A 0.0(2) . . . . ?
C31A C44A C45A C46A -179.99(13) . . . . ?
C32A C31A C44A C43A -179.99(10) . . . . ?
C32A C31A C44A C45A -0.01(16) . . . . ?
C32A C33A C34A C35A -179.99(13) . . . . ?
C32A C33A C34A C45A 0.0(2) . . . . ?
C33A C34A C35A C36A 180.00(13) . . . . ?
C33A C34A C45A C44A 0.0(2) . . . . ?
C33A C34A C45A C46A 180.00(15) . . . . ?
C34A C35A C36A C37A -0.01(18) . . . . ?
C34A C45A C46A C37A 0.0(2) . . . . ?
C34A C45A C46A C41A 180.00(15) . . . . ?
C35A C34A C45A C44A 179.99(15) . . . . ?
C35A C34A C45A C46A 0.0(2) . . . . ?
C35A C36A C37A C38A 179.99(13) . . . . ?
C35A C36A C37A C46A 0.00(18) . . . . ?
C36A C37A C38A C39A 179.99(13) . . . . ?
C36A C37A C46A C41A -179.99(13) . . . . ?
C36A C37A C46A C45A 0.0(2) . . . . ?
C37A C38A C39A C40A 0.0(2) . . . . ?
C38A C37A C46A C41A 0.0(2) . . . . ?
C38A C37A C46A C45A 180.00(15) . . . . ?
C38A C39A C40A C41A 0.0(2) . . . . ?
C39A C40A C41A C42A 180.00(15) . . . . ?
C39A C40A C41A C46A 0.0(2) . . . . ?
C40A C41A C42A C43A -179.98(15) . . . . ?
C40A C41A C46A C37A 0.0(2) . . . . ?
C40A C41A C46A C45A 180.00(14) . . . . ?
C41A C42A C43A C44A 0.0(2) . . . . ?
C42A C41A C46A C37A -179.99(15) . . . . ?
C42A C41A C46A C45A 0.0(2) . . . . ?
C42A C43A C44A C31A 180.00(13) . . . . ?
C42A C43A C44A C45A 0.0(2) . . . . ?
C43A C44A C45A C34A 179.97(15) . . . . ?
C43A C44A C45A C46A 0.0(2) . . . . ?
C44A C31A C32A C33A 0.01(10) . . . . ?
C44A C45A C46A C37A 180.00(15) . . . . ?
C44A C45A C46A C41A 0.0(2) . . . . ?
C45A C34A C35A C36A 0.0(2) . . . . ?
C46A C37A C38A C39A 0.0(2) . . . . ?
C46A C41A C42A C43A 0.0(2) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C31 C44 C45 C34 -0.1(16) . . . . ?
C31 C44 C45 C46 179.8(8) . . . . ?
C32 C31 C44 C43 179.7(7) . . . . ?
C32 C31 C44 C45 0.1(12) . . . . ?
C32 C33 C34 C35 179.6(7) . . . . ?
C32 C33 C34 C45 0.0(12) . . . . ?
C33 C34 C35 C36 179.9(9) . . . . ?
C33 C34 C45 C44 0.0(15) . . . . ?
C33 C34 C45 C46 -179.8(8) . . . . ?
C34 C35 C36 C37 0.1(16) . . . . ?
C34 C45 C46 C37 -0.1(14) . . . . ?
C34 C45 C46 C41 -179.9(11) . . . . ?
C35 C34 C45 C44 -179.5(10) . . . . ?
C35 C34 C45 C46 0.6(15) . . . . ?
C35 C36 C37 C38 -179.7(10) . . . . ?
C35 C36 C37 C46 0.4(16) . . . . ?
C36 C37 C38 C39 -179.1(10) . . . . ?
C36 C37 C46 C41 179.4(10) . . . . ?
C36 C37 C46 C45 -0.4(15) . . . . ?
C37 C38 C39 C40 -0.2(16) . . . . ?
C38 C37 C46 C41 -0.5(16) . . . . ?
C38 C37 C46 C45 179.8(9) . . . . ?
C38 C39 C40 C41 -0.7(16) . . . . ?
C39 C40 C41 C42 -179.0(10) . . . . ?
C39 C40 C41 C46 1.0(16) . . . . ?
C40 C41 C42 C43 -179.4(10) . . . . ?
C40 C41 C46 C37 -0.4(16) . . . . ?
C40 C41 C46 C45 179.3(9) . . . . ?
C41 C42 C43 C44 -0.1(16) . . . . ?
C42 C41 C46 C37 179.6(10) . . . . ?
C42 C41 C46 C45 -0.6(15) . . . . ?
C42 C43 C44 C31 -179.9(9) . . . . ?
C42 C43 C44 C45 -0.3(16) . . . . ?
C43 C44 C45 C34 -179.7(10) . . . . ?
C43 C44 C45 C46 0.2(15) . . . . ?
C44 C31 C32 C33 -0.1(5) . . . . ?
C44 C45 C46 C37 180.0(11) . . . . ?
C44 C45 C46 C41 0.3(14) . . . . ?
C45 C34 C35 C36 -0.6(16) . . . . ?
C46 C37 C38 C39 0.8(16) . . . . ?
C46 C41 C42 C43 0.5(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
