#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:35:29 +0300 (Sun, 05 May 2024) $
#$Revision: 291562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/13/1571302.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571302
loop_
_publ_author_name
'Wang, Xinrui'
'Gopalsamy, Karuppasamy'
'Clavier, Gilles'
'Maurin, Guillaume'
'Ding, Bin'
'Tissot, Antoine'
'Serre, Christian'
_publ_section_title
;
 Lanthanide MOF-based luminescent sensor arrays for the detection of
 castration-resistant prostate cancer curing drugs and biomarkers.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              6488
_journal_page_last               6499
_journal_paper_doi               10.1039/d3sc06899d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C49.35 H33.25 Eu2 N9.45 O14'
_chemical_formula_sum            'C49.35 H33.25 Eu2 N9.45 O14'
_chemical_formula_weight         1286.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-18 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.363(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.6951(13)
_cell_length_b                   13.7413(6)
_cell_length_c                   35.681(3)
_cell_measurement_reflns_used    7086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2430
_cell_measurement_theta_min      3.0300
_cell_volume                     10909.4(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5479
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  23.00   1.00   14.15    --  -10.77 -99.00-120.00   29
  2  ω    -55.00  40.00   1.00   14.15    --   11.63 -57.00 -30.00   95
  3  ω     -2.00  75.00   1.00   14.15    --   11.63  38.00 150.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0050171000
_diffrn_orient_matrix_UB_12      -0.0508751000
_diffrn_orient_matrix_UB_13      -0.0007251000
_diffrn_orient_matrix_UB_21      -0.0257949000
_diffrn_orient_matrix_UB_22      -0.0045993000
_diffrn_orient_matrix_UB_23      -0.0147651000
_diffrn_orient_matrix_UB_31      0.0180272000
_diffrn_orient_matrix_UB_32      0.0076085000
_diffrn_orient_matrix_UB_33      -0.0138741000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25053
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.742
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             5068
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.296
_refine_diff_density_min         -2.355
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9600
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0500
_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)+(0.0397P)²+115.8661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7813
_reflns_number_total             9600
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06899d2.cif
_cod_data_source_block           a221012d_sq
_cod_depositor_comments
'Adding full bibliography for 1571301--1571302.cif.'
_cod_original_cell_volume        10909.4(11)
_cod_database_code               1571302
_shelx_shelxl_version_number     2019/2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N7A-C35 = N7-C35
 1.45 with sigma of 0.01
 O13-C49
 1.15 with sigma of 0.01
 C51-C50
 2.2 with sigma of 0.01
 N10-C51 = N10-C50
 1.5 with sigma of 0.01
 N10-C49
 1.32 with sigma of 0.01
 O13-C49 \\sim O13A-C49
 with sigma of 0.02
 Eu2-O13 \\sim Eu2-O13A
 with sigma of 0.02
 C51-C49 \\sim C49-C50
 with sigma of 0.001
3. Restrained planarity
 N10, C49, C50, C51
 with sigma of 0.001
 N7, N8, N9, C33, C34
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
O13 \\sim N10 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C28 \\sim C29 \\sim C30 \\sim C25 \\sim C26 \\sim C27: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(N9A) \\sim Ueq, Uanis(N9) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C34A) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O13) = Uanis(O13A)
Uanis(N7A) = Uanis(N7)
Uanis(N8A) = Uanis(N8)
Uanis(C33A) = Uanis(C33)
Uanis(N9) = Uanis(N9A)
Uanis(C34) = Uanis(C34A)
5. Others
 Sof(N7A)=Sof(C34A)=Sof(H34A)=Sof(N9A)=Sof(C33A)=Sof(H33A)=Sof(N8A)=1-FVAR(1)
 Sof(N7)=Sof(N8)=Sof(C33)=Sof(H33)=Sof(N9)=Sof(C34)=Sof(H34)=FVAR(1)
 Fixed Sof: O13(0.45) N10(0.45) C49(0.45) H49(0.45) C50(0.45) H50A(0.45)
 H50B(0.45) H50C(0.45) C51(0.45) H51A(0.45) H51B(0.45) H51C(0.45) O13A(0.55)
 H13A(0.55) H13B(0.55)
6.a Riding coordinates:
 O14(H14A,H14B), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), O13A(H13A,H13B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C28(H28),
  C30(H30), C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C44(H44),
 C46(H46), C33(H33), C34(H34), C49(H49), C34A(H34A), C33A(H33A)
6.c Fitted pentagon refined as free rotating group:
 N7(N8,C33,N9,C34), N7A(C34A,N9A,C33A,N8A)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.594
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.66951(2) 0.72046(2) 0.75889(2) 0.01973(11) Uani 1 1 d . . . . .
Eu2 Eu 0.77339(2) 0.98816(2) 0.67425(2) 0.01948(11) Uani 1 1 d D . . . .
O1 O 0.5643(2) 0.7363(4) 0.73598(15) 0.0375(13) Uani 1 1 d . . . . .
O2 O 0.6181(2) 0.7822(4) 0.69388(14) 0.0316(12) Uani 1 1 d . . . . .
O3 O 0.3592(2) 0.6107(3) 0.69299(13) 0.0257(11) Uani 1 1 d . . . . .
O4 O 0.3255(2) 0.5887(4) 0.63112(15) 0.0382(13) Uani 1 1 d . . . . .
O5 O 0.7549(3) 0.8200(4) 0.67338(14) 0.0355(13) Uani 1 1 d . . . . .
O6 O 0.7447(2) 0.7323(3) 0.72444(13) 0.0283(11) Uani 1 1 d . . . . .
O7 O 0.8256(3) 0.3959(4) 0.73402(15) 0.0434(15) Uani 1 1 d . . . . .
O8 O 0.8258(3) 0.3135(3) 0.68168(15) 0.0356(13) Uani 1 1 d . . . . .
O9 O 0.7576(2) 0.6488(3) 0.79844(14) 0.0256(11) Uani 1 1 d . . . . .
O10 O 0.7960(2) 0.6199(4) 0.85910(14) 0.0320(12) Uani 1 1 d . . . . .
O11 O 0.8065(2) 0.9577(4) 0.73920(14) 0.0372(13) Uani 1 1 d . . . . .
O12 O 0.8516(3) 1.0764(4) 0.77635(15) 0.0370(13) Uani 1 1 d . . . . .
O14 O 0.6727(3) 0.9636(4) 0.6854(2) 0.0565(18) Uani 1 1 d . . . . .
H14A H 0.665543 0.902415 0.686493 0.085 Uiso 1 1 d R U . . .
H14B H 0.647073 0.993635 0.670393 0.085 Uiso 1 1 d R U . . .
N1 N 0.4645(4) 0.8992(6) 0.4528(2) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.4136(4) 0.9096(8) 0.4271(3) 0.086(3) Uani 1 1 d . . . . .
N3 N 0.4908(5) 0.9479(8) 0.4011(3) 0.089(3) Uani 1 1 d . . . . .
N4 N 0.7897(3) 0.5922(5) 0.45580(17) 0.0344(16) Uani 1 1 d . . . . .
N5 N 0.8299(3) 0.6506(5) 0.44205(18) 0.0413(18) Uani 1 1 d . . . . .
N6 N 0.7687(3) 0.5709(4) 0.39397(16) 0.0295(14) Uani 1 1 d . . . . .
C1 C 0.4317(5) 0.9409(11) 0.3957(3) 0.089(4) Uani 1 1 d . . . . .
H1 H 0.405784 0.956001 0.372890 0.107 Uiso 1 1 calc R U . . .
C2 C 0.5107(5) 0.9234(9) 0.4374(3) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.550749 0.923307 0.449910 0.085 Uiso 1 1 calc R U . . .
C3 C 0.4653(4) 0.8672(7) 0.4912(2) 0.044(2) Uani 1 1 d . . . . .
C4 C 0.4120(4) 0.8649(8) 0.5046(3) 0.065(3) Uani 1 1 d . . . . .
H4 H 0.376344 0.885278 0.489094 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4123(4) 0.8318(8) 0.5416(3) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.376526 0.830444 0.550528 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4648(3) 0.8009(6) 0.5652(2) 0.0360(19) Uani 1 1 d . . . . .
C7 C 0.5174(4) 0.8048(8) 0.5511(3) 0.053(3) Uani 1 1 d . . . . .
H7 H 0.553403 0.785253 0.566560 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5173(4) 0.8378(8) 0.5141(3) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.553033 0.839678 0.505060 0.064 Uiso 1 1 calc R U . . .
C9 C 0.4647(3) 0.7653(6) 0.6043(2) 0.0331(18) Uani 1 1 d . . . . .
C10 C 0.5143(3) 0.7792(6) 0.6340(2) 0.0351(19) Uani 1 1 d . . . . .
H10 H 0.547943 0.811862 0.629183 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5142(3) 0.7452(5) 0.6705(2) 0.0275(17) Uani 1 1 d . . . . .
C12 C 0.4645(3) 0.6983(5) 0.6784(2) 0.0287(17) Uani 1 1 d . . . . .
H12 H 0.464141 0.678007 0.703238 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4152(3) 0.6814(5) 0.6498(2) 0.0272(17) Uani 1 1 d . . . . .
C14 C 0.4151(3) 0.7143(6) 0.6128(2) 0.0308(18) Uani 1 1 d . . . . .
H14 H 0.381915 0.702470 0.593513 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5689(3) 0.7576(5) 0.7019(2) 0.0273(16) Uani 1 1 d . . . . .
C16 C 0.3627(3) 0.6254(5) 0.6579(2) 0.0247(16) Uani 1 1 d . . . . .
C17 C 0.8150(3) 0.6354(6) 0.4051(2) 0.0369(19) Uani 1 1 d . . . . .
H17 H 0.834462 0.666128 0.387769 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7542(4) 0.5476(6) 0.4270(2) 0.0336(18) Uani 1 1 d . . . . .
H18 H 0.723199 0.505547 0.429698 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7905(4) 0.5861(6) 0.4961(2) 0.0336(18) Uani 1 1 d . . . . .
C20 C 0.8110(4) 0.6643(6) 0.5190(2) 0.044(2) Uani 1 1 d . . . . .
H20 H 0.823952 0.720721 0.508708 0.053 Uiso 1 1 calc R U . . .
C21 C 0.8120(4) 0.6571(6) 0.5581(2) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.826236 0.709374 0.573845 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7921(4) 0.5736(5) 0.5743(2) 0.0328(18) Uani 1 1 d . . . . .
C23 C 0.7710(4) 0.4968(6) 0.5496(2) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.756996 0.440493 0.559431 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7704(4) 0.5030(6) 0.5109(2) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.756463 0.451034 0.494879 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7916(3) 0.5700(5) 0.6154(2) 0.0275(8) Uani 1 1 d . U . . .
C26 C 0.8060(3) 0.4852(5) 0.6368(2) 0.0272(8) Uani 1 1 d . U . . .
H26 H 0.816187 0.429056 0.624955 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8051(3) 0.4842(5) 0.67602(19) 0.0264(8) Uani 1 1 d . U . . .
C28 C 0.7893(3) 0.5667(5) 0.6938(2) 0.0258(8) Uani 1 1 d . U . . .
H28 H 0.788253 0.565550 0.719749 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7748(3) 0.6518(5) 0.67270(19) 0.0266(8) Uani 1 1 d . U . . .
C30 C 0.7765(3) 0.6523(5) 0.6344(2) 0.0272(8) Uani 1 1 d . U . . .
H30 H 0.767152 0.709611 0.620570 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7566(3) 0.7417(5) 0.69170(19) 0.0218(15) Uani 1 1 d . . . . .
C32 C 0.8209(3) 0.3925(5) 0.69853(19) 0.0214(15) Uani 1 1 d . . . . .
C35 C 0.9091(4) 1.0172(7) 0.9882(2) 0.047(2) Uani 1 1 d D . . . .
C36 C 0.9191(5) 0.9215(7) 0.9817(3) 0.061(3) Uani 1 1 d . . . . .
H36 H 0.935146 0.880159 1.001715 0.073 Uiso 1 1 calc R U . . .
C37 C 0.9051(5) 0.8876(7) 0.9446(3) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.911817 0.822362 0.939980 0.067 Uiso 1 1 calc R U . . .
C38 C 0.8811(4) 0.9476(6) 0.9140(2) 0.0347(18) Uani 1 1 d . . . . .
C39 C 0.8727(4) 1.0456(6) 0.9227(2) 0.046(2) Uani 1 1 d . . . . .
H39 H 0.857244 1.088433 0.903038 0.055 Uiso 1 1 calc R U . . .
C40 C 0.8869(4) 1.0802(7) 0.9600(3) 0.053(2) Uani 1 1 d . . . . .
H40 H 0.881286 1.145384 0.965370 0.063 Uiso 1 1 calc R U . . .
C41 C 0.8610(3) 0.9082(5) 0.8750(2) 0.0304(17) Uani 1 1 d . . . . .
C42 C 0.8402(3) 0.8128(5) 0.8700(2) 0.0300(17) Uani 1 1 d . . . . .
H42 H 0.841420 0.773672 0.891380 0.036 Uiso 1 1 calc R U . . .
C43 C 0.8176(3) 0.7742(5) 0.83395(19) 0.0233(15) Uani 1 1 d . . . . .
C44 C 0.8176(3) 0.8313(5) 0.8017(2) 0.0238(16) Uani 1 1 d . . . . .
H44 H 0.803813 0.805353 0.777510 0.029 Uiso 1 1 calc R U . . .
C45 C 0.8379(3) 0.9264(5) 0.80557(19) 0.0240(16) Uani 1 1 d . . . . .
C46 C 0.8597(3) 0.9646(5) 0.8420(2) 0.0293(17) Uani 1 1 d . . . . .
H46 H 0.873625 1.028435 0.844387 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7899(3) 0.6752(5) 0.8306(2) 0.0223(15) Uani 1 1 d . . . . .
C48 C 0.8327(3) 0.9904(5) 0.7710(2) 0.0280(17) Uani 1 1 d . . . . .
O13 O 0.8637(10) 0.906(5) 0.6658(17) 0.070(5) Uani 0.45 1 d D U P A 1
N7 N 0.9080(13) 1.058(2) 1.0250(4) 0.046(4) Uani 0.353(10) 1 d DG . P B 1
N8 N 0.9371(17) 1.147(2) 1.0379(7) 0.105(7) Uani 0.353(10) 1 d G . P B 1
C33 C 0.9424(14) 1.1512(19) 1.0782(7) 0.109(6) Uani 0.353(10) 1 d G . P B 1
H33 H 0.959682 1.201697 1.093966 0.131 Uiso 0.353(10) 1 calc R U P B 1
N9 N 0.9165(11) 1.065(2) 1.0901(4) 0.089(5) Uani 0.353(10) 1 d G U P B 1
C34 C 0.8953(11) 1.0076(16) 1.0572(7) 0.072(4) Uani 0.353(10) 1 d G U P B 1
H34 H 0.876423 0.947489 1.056900 0.086 Uiso 0.353(10) 1 calc R U P B 1
N10 N 0.9530(6) 0.8300(11) 0.67821(17) 0.093(5) Uani 0.45 1 d D U P A 1
C49 C 0.9144(7) 0.8998(14) 0.6775(4) 0.082(5) Uani 0.45 1 d D U P A 1
H49 H 0.931404 0.956897 0.688735 0.098 Uiso 0.45 1 calc R U P A 1
C50 C 0.9437(11) 0.7226(11) 0.6727(6) 0.135(10) Uani 0.45 1 d D U P A 1
H50A H 0.942478 0.692650 0.696875 0.202 Uiso 0.45 1 d R U P A 1
H50B H 0.976428 0.695960 0.662665 0.202 Uiso 0.45 1 d R U P A 1
H50C H 0.906568 0.710370 0.655205 0.202 Uiso 0.45 1 d R U P A 1
C51 C 1.0189(6) 0.8274(19) 0.6844(5) 0.133(9) Uani 0.45 1 d D U P A 1
H51A H 1.033799 0.892686 0.684193 0.200 Uiso 0.45 1 d R U P A 1
H51B H 1.031089 0.790446 0.664433 0.200 Uiso 0.45 1 d R U P A 1
H51C H 1.034809 0.797766 0.708683 0.200 Uiso 0.45 1 d R U P A 1
O13A O 0.8664(9) 0.903(4) 0.6728(14) 0.070(5) Uani 0.55 1 d D . P A 2
H13A H 0.880840 0.894821 0.653861 0.105 Uiso 0.55 1 d R U P A 2
H13B H 0.875670 0.856611 0.687671 0.105 Uiso 0.55 1 d R U P A 2
N7A N 0.9275(5) 1.0464(11) 1.0270(2) 0.046(4) Uani 0.647(10) 1 d DG . P B 2
C34A C 0.9559(6) 0.9980(8) 1.0609(3) 0.072(4) Uani 0.647(10) 1 d G U P B 2
H34A H 0.969996 0.934343 1.062617 0.086 Uiso 0.647(10) 1 calc R U P B 2
N9A N 0.9589(6) 1.0640(11) 1.0919(2) 0.089(5) Uani 0.647(10) 1 d G U P B 2
C33A C 0.9324(8) 1.1532(9) 1.0770(4) 0.109(6) Uani 0.647(10) 1 d G . P B 2
H33A H 0.928413 1.208895 1.091127 0.131 Uiso 0.647(10) 1 calc R U P B 2
N8A N 0.9129(8) 1.1422(10) 1.0369(4) 0.105(7) Uani 0.647(10) 1 d G . P B 2
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'
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 Eu2 117.32(13) . 4_646 ?
O1 Eu1 O2 53.36(16) . . ?
O1 Eu1 O3 84.86(17) . 2_656 ?
O1 Eu1 O7 88.1(2) . 4_656 ?
O1 Eu1 O8 96.84(19) . 4_656 ?
O1 Eu1 O9 153.81(17) . . ?
O1 Eu1 C32 94.3(2) . 4_656 ?
O2 Eu1 Eu2 147.41(12) . 4_646 ?
O2 Eu1 C32 100.81(19) . 4_656 ?
O3 Eu1 Eu2 37.29(10) 2_656 4_646 ?
O3 Eu1 O2 134.93(16) 2_656 . ?
O3 Eu1 C32 98.15(17) 2_656 4_656 ?
O6 Eu1 Eu2 100.72(12) . 4_646 ?
O6 Eu1 O1 127.70(17) . . ?
O6 Eu1 O2 75.07(16) . . ?
O6 Eu1 O3 137.85(16) . 2_656 ?
O6 Eu1 O7 87.81(18) . 4_656 ?
O6 Eu1 O8 120.90(17) . 4_656 ?
O6 Eu1 O9 74.03(17) . . ?
O6 Eu1 O12 82.38(18) . 4_646 ?
O6 Eu1 C32 104.15(18) . 4_656 ?
O7 Eu1 Eu2 136.12(14) 4_656 4_646 ?
O7 Eu1 O2 76.44(18) 4_656 . ?
O7 Eu1 O3 123.25(16) 4_656 2_656 ?
O7 Eu1 O8 53.14(17) 4_656 4_656 ?
O7 Eu1 C32 26.53(18) 4_656 4_656 ?
O8 Eu1 Eu2 86.96(12) 4_656 4_646 ?
O8 Eu1 O2 123.39(17) 4_656 . ?
O8 Eu1 O3 71.97(16) 4_656 2_656 ?
O8 Eu1 C32 26.70(17) 4_656 4_656 ?
O9 Eu1 Eu2 37.05(11) . 4_646 ?
O9 Eu1 O2 148.29(16) . . ?
O9 Eu1 O3 69.28(15) . 2_656 ?
O9 Eu1 O7 109.18(18) . 4_656 ?
O9 Eu1 O8 79.51(18) . 4_656 ?
O9 Eu1 C32 93.46(18) . 4_656 ?
O12 Eu1 Eu2 69.96(13) 4_646 4_646 ?
O12 Eu1 O1 78.9(2) 4_646 . ?
O12 Eu1 O2 77.46(17) 4_646 . ?
O12 Eu1 O3 78.63(17) 4_646 2_656 ?
O12 Eu1 O7 153.69(18) 4_646 4_656 ?
O12 Eu1 O8 150.57(17) 4_646 4_656 ?
O12 Eu1 O9 91.54(17) 4_646 . ?
O12 Eu1 C32 172.67(19) 4_646 4_656 ?
C32 Eu1 Eu2 111.42(14) 4_656 4_646 ?
O3 Eu2 O9 65.61(14) 3 4_656 ?
O3 Eu2 N6 125.26(17) 3 7_666 ?
O3 Eu2 C16 26.20(17) 3 3 ?
O3 Eu2 C47 77.17(17) 3 4_656 ?
O4 Eu2 O3 51.46(16) 3 3 ?
O4 Eu2 O9 87.54(16) 3 4_656 ?
O4 Eu2 O10 69.26(17) 3 4_656 ?
O4 Eu2 N6 74.13(18) 3 7_666 ?
O4 Eu2 C16 25.34(18) 3 3 ?
O4 Eu2 C47 76.56(18) 3 4_656 ?
O5 Eu2 O3 140.81(18) . 3 ?
O5 Eu2 O4 129.33(17) . 3 ?
O5 Eu2 O9 142.17(16) . 4_656 ?
O5 Eu2 O10 127.11(18) . 4_656 ?
O5 Eu2 O14 72.10(19) . . ?
O5 Eu2 N6 69.14(18) . 7_666 ?
O5 Eu2 C16 139.87(19) . 3 ?
O5 Eu2 C47 141.04(19) . 4_656 ?
O5 Eu2 O13 72.0(17) . . ?
O5 Eu2 O13A 71.2(13) . . ?
O9 Eu2 C16 76.88(17) 4_656 3 ?
O9 Eu2 C47 25.94(17) 4_656 4_656 ?
O10 Eu2 O3 91.34(16) 4_656 3 ?
O10 Eu2 O9 51.16(15) 4_656 4_656 ?
O10 Eu2 N6 72.55(18) 4_656 7_666 ?
O10 Eu2 C16 80.58(18) 4_656 3 ?
O10 Eu2 C47 25.24(17) 4_656 4_656 ?
O11 Eu2 O3 77.24(17) . 3 ?
O11 Eu2 O4 127.32(18) . 3 ?
O11 Eu2 O5 81.83(18) . . ?
O11 Eu2 O9 80.54(17) . 4_656 ?
O11 Eu2 O10 130.07(18) . 4_656 ?
O11 Eu2 O14 86.6(2) . . ?
O11 Eu2 N6 150.94(19) . 7_666 ?
O11 Eu2 C16 102.43(19) . 3 ?
O11 Eu2 C47 105.9(2) . 4_656 ?
O11 Eu2 O13 85.7(16) . . ?
O11 Eu2 O13A 79.8(13) . . ?
O14 Eu2 O3 137.98(18) . 3 ?
O14 Eu2 O4 138.3(2) . 3 ?
O14 Eu2 O9 73.67(18) . 4_656 ?
O14 Eu2 O10 69.98(18) . 4_656 ?
O14 Eu2 N6 85.7(2) . 7_666 ?
O14 Eu2 C16 147.27(19) . 3 ?
O14 Eu2 C47 70.38(18) . 4_656 ?
O14 Eu2 O13A 142.3(15) . . ?
N6 Eu2 O9 123.62(17) 7_666 4_656 ?
N6 Eu2 C16 99.1(2) 7_666 3 ?
N6 Eu2 C47 97.77(19) 7_666 4_656 ?
C16 Eu2 C47 76.89(19) 3 4_656 ?
O13 Eu2 O3 73.6(14) . 3 ?
O13 Eu2 O4 71(2) . 3 ?
O13 Eu2 O9 138.9(12) . 4_656 ?
O13 Eu2 O10 138(2) . 4_656 ?
O13 Eu2 O14 144.0(18) . . ?
O13 Eu2 N6 84.3(10) . 7_666 ?
O13 Eu2 C16 68.6(19) . 3 ?
O13 Eu2 C47 145(2) . 4_656 ?
O13A Eu2 C47 147.2(15) . 4_656 ?
C15 O1 Eu1 94.8(4) . . ?
C15 O2 Eu1 88.2(4) . . ?
Eu1 O3 Eu2 106.98(16) 2_656 3_445 ?
C16 O3 Eu1 131.0(4) . 2_656 ?
C16 O3 Eu2 92.3(4) . 3_445 ?
C16 O4 Eu2 94.7(4) . 3_445 ?
C31 O5 Eu2 148.1(5) . . ?
C31 O6 Eu1 145.3(5) . . ?
C32 O7 Eu1 93.5(4) . 4_646 ?
C32 O8 Eu1 91.7(4) . 4_646 ?
Eu1 O9 Eu2 108.34(17) . 4_646 ?
C47 O9 Eu1 131.7(4) . . ?
C47 O9 Eu2 93.2(4) . 4_646 ?
C47 O10 Eu2 95.3(4) . 4_646 ?
C48 O11 Eu2 146.8(5) . . ?
C48 O12 Eu1 133.2(5) . 4_656 ?
Eu2 O14 H14A 109.6 . . ?
Eu2 O14 H14B 113.0 . . ?
H14A O14 H14B 114.0 . . ?
N2 N1 C3 122.4(8) . . ?
C2 N1 N2 109.8(8) . . ?
C2 N1 C3 127.8(8) . . ?
N1 N2 C1 104.1(9) . . ?
C1 N3 C2 105.3(9) . . ?
N5 N4 C19 120.9(6) . . ?
C18 N4 N5 109.8(6) . . ?
C18 N4 C19 129.4(7) . . ?
C17 N5 N4 102.0(6) . . ?
C17 N6 Eu2 126.9(5) . 7_666 ?
C18 N6 Eu2 131.1(5) . 7_666 ?
C18 N6 C17 102.0(6) . . ?
N2 C1 H1 124.0 . . ?
N3 C1 N2 111.9(10) . . ?
N3 C1 H1 124.0 . . ?
N1 C2 N3 108.9(9) . . ?
N1 C2 H2 125.6 . . ?
N3 C2 H2 125.6 . . ?
C4 C3 N1 119.3(8) . . ?
C8 C3 N1 120.7(8) . . ?
C8 C3 C4 119.9(8) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(9) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(8) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 117.8(8) . . ?
C5 C6 C9 121.0(7) . . ?
C7 C6 C9 121.1(7) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(8) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 120.3(8) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C6 121.3(7) . . ?
C10 C9 C14 117.6(7) . . ?
C14 C9 C6 121.1(7) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(7) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C15 120.5(6) . . ?
C12 C11 C10 120.4(7) . . ?
C12 C11 C15 119.1(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.8(7) . . ?
C12 C13 C16 120.3(6) . . ?
C14 C13 C16 119.9(7) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(7) . . ?
C13 C14 H14 119.6 . . ?
O1 C15 C11 118.3(6) . . ?
O2 C15 O1 121.7(7) . . ?
O2 C15 C11 119.9(6) . . ?
O3 C16 Eu2 61.5(3) . 3_445 ?
O3 C16 C13 118.3(6) . . ?
O4 C16 Eu2 59.9(4) . 3_445 ?
O4 C16 O3 121.2(6) . . ?
O4 C16 C13 120.3(6) . . ?
C13 C16 Eu2 170.5(5) . 3_445 ?
N5 C17 N6 115.2(7) . . ?
N5 C17 H17 122.4 . . ?
N6 C17 H17 122.4 . . ?
N4 C18 N6 111.0(7) . . ?
N4 C18 H18 124.5 . . ?
N6 C18 H18 124.5 . . ?
C20 C19 N4 119.0(7) . . ?
C24 C19 N4 119.5(7) . . ?
C24 C19 C20 121.5(7) . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.4(8) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(8) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C25 120.5(7) . . ?
C23 C22 C21 117.2(7) . . ?
C23 C22 C25 122.2(7) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.8(8) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C22 121.7(6) . . ?
C26 C25 C30 117.8(6) . . ?
C30 C25 C22 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(6) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C32 119.6(6) . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 C32 120.0(6) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C31 120.0(6) . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 C31 120.5(6) . . ?
C25 C30 H30 118.8 . . ?
C29 C30 C25 122.3(7) . . ?
C29 C30 H30 118.8 . . ?
O5 C31 C29 116.8(6) . . ?
O6 C31 O5 125.6(6) . . ?
O6 C31 C29 117.5(6) . . ?
O7 C32 Eu1 60.0(4) . 4_646 ?
O7 C32 O8 121.3(6) . . ?
O7 C32 C27 118.3(6) . . ?
O8 C32 Eu1 61.6(3) . 4_646 ?
O8 C32 C27 120.3(6) . . ?
C27 C32 Eu1 170.7(5) . 4_646 ?
C36 C35 N7 124.5(14) . . ?
C36 C35 N7A 114.2(10) . . ?
C40 C35 C36 123.0(8) . . ?
C40 C35 N7 111.3(13) . . ?
C40 C35 N7A 122.7(10) . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.4(9) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 118.9 . . ?
C36 C37 C38 122.3(9) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C39 116.3(8) . . ?
C37 C38 C41 121.5(7) . . ?
C39 C38 C41 122.0(7) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(8) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C39 118.5(8) . . ?
C35 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C42 C41 C38 119.9(7) . . ?
C42 C41 C46 117.5(7) . . ?
C46 C41 C38 122.6(7) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 122.1(7) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C47 119.6(6) . . ?
C44 C43 C42 119.3(7) . . ?
C44 C43 C47 121.0(6) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(7) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.8(6) . . ?
C44 C45 C48 120.1(7) . . ?
C46 C45 C48 119.9(7) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.1(7) . . ?
C45 C46 H46 119.5 . . ?
O9 C47 Eu2 60.9(3) . 4_646 ?
O9 C47 C43 119.1(6) . . ?
O10 C47 Eu2 59.5(4) . 4_646 ?
O10 C47 O9 120.3(6) . . ?
O10 C47 C43 120.5(6) . . ?
C43 C47 Eu2 175.1(5) . 4_646 ?
O11 C48 O12 124.0(7) . . ?
O11 C48 C45 118.6(7) . . ?
O12 C48 C45 117.2(7) . . ?
C49 O13 Eu2 144(2) . . ?
N8 N7 C35 123(2) . . ?
N8 N7 C34 108.0 . . ?
C34 N7 C35 127(2) . . ?
N7 N8 C33 108.0 . . ?
N8 C33 H33 126.0 . . ?
N8 C33 N9 108.0 . . ?
N9 C33 H33 126.0 . . ?
C34 N9 C33 108.0 . . ?
N7 C34 H34 126.0 . . ?
N9 C34 N7 108.0 . . ?
N9 C34 H34 126.0 . . ?
C49 N10 C50 130.5(8) . . ?
C49 N10 C51 133.3(8) . . ?
C51 N10 C50 96.2(8) . . ?
O13 C49 N10 134(3) . . ?
O13 C49 H49 113.2 . . ?
N10 C49 H49 113.2 . . ?
N10 C50 H50A 109.5 . . ?
N10 C50 H50B 109.0 . . ?
N10 C50 H50C 109.9 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N10 C51 H51A 109.0 . . ?
N10 C51 H51B 109.6 . . ?
N10 C51 H51C 109.8 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Eu2 O13A H13A 125.4 . . ?
Eu2 O13A H13B 117.9 . . ?
H13A O13A H13B 109.5 . . ?
C34A N7A C35 134.1(11) . . ?
C34A N7A N8A 108.0 . . ?
N8A N7A C35 117.8(11) . . ?
N7A C34A H34A 126.0 . . ?
N7A C34A N9A 108.0 . . ?
N9A C34A H34A 126.0 . . ?
C33A N9A C34A 108.0 . . ?
N9A C33A H33A 126.0 . . ?
N9A C33A N8A 108.0 . . ?
N8A C33A H33A 126.0 . . ?
N7A N8A C33A 108.0 . . ?
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 Eu2 4.0426(5) 4_646 ?
Eu1 O1 2.376(5) . ?
Eu1 O2 2.529(5) . ?
Eu1 O3 2.468(4) 2_656 ?
Eu1 O6 2.297(4) . ?
Eu1 O7 2.424(5) 4_656 ?
Eu1 O8 2.460(5) 4_656 ?
Eu1 O9 2.419(5) . ?
Eu1 O12 2.343(5) 4_646 ?
Eu1 C32 2.795(7) 4_656 ?
Eu2 O3 2.561(5) 3 ?
Eu2 O4 2.528(5) 3 ?
Eu2 O5 2.348(5) . ?
Eu2 O9 2.566(5) 4_656 ?
Eu2 O10 2.537(5) 4_656 ?
Eu2 O11 2.329(5) . ?
Eu2 O14 2.421(5) . ?
Eu2 N6 2.565(6) 7_666 ?
Eu2 C16 2.911(7) 3 ?
Eu2 C47 2.933(7) 4_656 ?
Eu2 O13 2.410(13) . ?
Eu2 O13A 2.424(11) . ?
O1 C15 1.273(8) . ?
O2 C15 1.253(8) . ?
O3 C16 1.286(8) . ?
O4 C16 1.250(9) . ?
O5 C31 1.255(8) . ?
O6 C31 1.256(8) . ?
O7 C32 1.251(8) . ?
O8 C32 1.256(8) . ?
O9 C47 1.285(8) . ?
O10 C47 1.256(8) . ?
O11 C48 1.258(9) . ?
O12 C48 1.258(9) . ?
O14 H14A 0.8578 . ?
O14 H14B 0.8205 . ?
N1 N2 1.332(12) . ?
N1 C2 1.320(11) . ?
N1 C3 1.435(10) . ?
N2 C1 1.337(14) . ?
N3 C1 1.319(14) . ?
N3 C2 1.329(13) . ?
N4 N5 1.375(9) . ?
N4 C18 1.324(10) . ?
N4 C19 1.438(9) . ?
N5 C17 1.310(10) . ?
N6 C17 1.373(10) . ?
N6 C18 1.325(9) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.385(12) . ?
C3 C8 1.359(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(12) . ?
C6 C7 1.386(11) . ?
C6 C9 1.480(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(11) . ?
C9 C14 1.408(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(10) . ?
C11 C12 1.378(10) . ?
C11 C15 1.511(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(10) . ?
C13 C14 1.394(10) . ?
C13 C16 1.494(10) . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.376(11) . ?
C19 C24 1.372(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(11) . ?
C22 C23 1.398(11) . ?
C22 C25 1.470(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(10) . ?
C25 C30 1.396(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.405(9) . ?
C27 C28 1.382(9) . ?
C27 C32 1.500(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(10) . ?
C29 C30 1.376(9) . ?
C29 C31 1.506(9) . ?
C30 H30 0.9300 . ?
C35 C36 1.362(13) . ?
C35 C40 1.347(12) . ?
C35 N7 1.431(10) . ?
C35 N7A 1.424(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(12) . ?
C38 C39 1.404(12) . ?
C38 C41 1.479(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(10) . ?
C41 C46 1.405(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(10) . ?
C43 C44 1.391(9) . ?
C43 C47 1.493(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(10) . ?
C45 C46 1.398(10) . ?
C45 C48 1.499(10) . ?
C46 H46 0.9300 . ?
O13 C49 1.146(10) . ?
N7 N8 1.4200 . ?
N7 C34 1.4200 . ?
N8 C33 1.4200 . ?
C33 H33 0.9300 . ?
C33 N9 1.4200 . ?
N9 C34 1.4200 . ?
C34 H34 0.9300 . ?
N10 C49 1.295(10) . ?
N10 C50 1.498(10) . ?
N10 C51 1.468(10) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9597 . ?
C50 H50B 0.9599 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O13A H13A 0.8129 . ?
O13A H13B 0.8298 . ?
N7A C34A 1.4200 . ?
N7A N8A 1.4200 . ?
C34A H34A 0.9300 . ?
C34A N9A 1.4200 . ?
N9A C33A 1.4200 . ?
C33A H33A 0.9300 . ?
C33A N8A 1.4200 . ?
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 C15 O2 -14.7(8) . . . . ?
Eu1 O1 C15 C11 160.8(6) . . . . ?
Eu1 O2 C15 O1 13.8(7) . . . . ?
Eu1 O2 C15 C11 -161.7(6) . . . . ?
Eu1 O3 C16 Eu2 -115.0(5) 2_656 . . 3_445 ?
Eu1 O3 C16 O4 -108.7(7) 2_656 . . . ?
Eu1 O3 C16 C13 75.9(8) 2_656 . . . ?
Eu1 O6 C31 O5 78.8(11) . . . . ?
Eu1 O6 C31 C29 -101.7(8) . . . . ?
Eu1 O7 C32 O8 -6.5(7) 4_646 . . . ?
Eu1 O7 C32 C27 169.5(5) 4_646 . . . ?
Eu1 O8 C32 O7 6.3(7) 4_646 . . . ?
Eu1 O8 C32 C27 -169.5(6) 4_646 . . . ?
Eu1 O9 C47 Eu2 118.2(5) . . . 4_646 ?
Eu1 O9 C47 O10 120.8(6) . . . . ?
Eu1 O9 C47 C43 -56.3(8) . . . . ?
Eu1 O12 C48 O11 17.8(11) 4_656 . . . ?
Eu1 O12 C48 C45 -157.3(5) 4_656 . . . ?
Eu2 O3 C16 O4 6.3(7) 3_445 . . . ?
Eu2 O3 C16 C13 -169.2(6) 3_445 . . . ?
Eu2 O4 C16 O3 -6.4(7) 3_445 . . . ?
Eu2 O4 C16 C13 169.0(6) 3_445 . . . ?
Eu2 O5 C31 O6 38.5(14) . . . . ?
Eu2 O5 C31 C29 -141.0(7) . . . . ?
Eu2 O9 C47 O10 2.7(6) 4_646 . . . ?
Eu2 O9 C47 C43 -174.4(5) 4_646 . . . ?
Eu2 O10 C47 O9 -2.7(7) 4_646 . . . ?
Eu2 O10 C47 C43 174.4(5) 4_646 . . . ?
Eu2 O11 C48 O12 2.8(14) . . . . ?
Eu2 O11 C48 C45 177.8(6) . . . . ?
Eu2 N6 C17 N5 -177.1(5) 7_666 . . . ?
Eu2 N6 C18 N4 176.8(5) 7_666 . . . ?
Eu2 O13 C49 N10 152(6) . . . . ?
N1 N2 C1 N3 1.3(17) . . . . ?
N1 C3 C4 C5 178.5(10) . . . . ?
N1 C3 C8 C7 -178.6(9) . . . . ?
N2 N1 C2 N3 -1.4(14) . . . . ?
N2 N1 C3 C4 -12.9(15) . . . . ?
N2 N1 C3 C8 166.0(10) . . . . ?
N4 N5 C17 N6 -0.5(9) . . . . ?
N4 C19 C20 C21 -179.5(8) . . . . ?
N4 C19 C24 C23 -179.9(8) . . . . ?
N5 N4 C18 N6 1.4(9) . . . . ?
N5 N4 C19 C20 27.8(11) . . . . ?
N5 N4 C19 C24 -152.7(8) . . . . ?
C1 N3 C2 N1 2.1(15) . . . . ?
C2 N1 N2 C1 0.0(14) . . . . ?
C2 N1 C3 C4 166.3(11) . . . . ?
C2 N1 C3 C8 -14.8(16) . . . . ?
C2 N3 C1 N2 -2.2(17) . . . . ?
C3 N1 N2 C1 179.4(10) . . . . ?
C3 N1 C2 N3 179.3(10) . . . . ?
C3 C4 C5 C6 -0.1(18) . . . . ?
C4 C3 C8 C7 0.3(16) . . . . ?
C4 C5 C6 C7 0.7(16) . . . . ?
C4 C5 C6 C9 -179.7(10) . . . . ?
C5 C6 C7 C8 -0.8(15) . . . . ?
C5 C6 C9 C10 -147.8(9) . . . . ?
C5 C6 C9 C14 33.6(13) . . . . ?
C6 C7 C8 C3 0.3(16) . . . . ?
C6 C9 C10 C11 -179.5(7) . . . . ?
C6 C9 C14 C13 -179.7(7) . . . . ?
C7 C6 C9 C10 31.8(13) . . . . ?
C7 C6 C9 C14 -146.8(9) . . . . ?
C8 C3 C4 C5 -0.4(16) . . . . ?
C9 C6 C7 C8 179.6(9) . . . . ?
C9 C10 C11 C12 -1.2(12) . . . . ?
C9 C10 C11 C15 177.8(7) . . . . ?
C10 C9 C14 C13 1.7(12) . . . . ?
C10 C11 C12 C13 2.6(11) . . . . ?
C10 C11 C15 O1 171.3(7) . . . . ?
C10 C11 C15 O2 -13.1(11) . . . . ?
C11 C12 C13 C14 -1.8(11) . . . . ?
C11 C12 C13 C16 176.4(7) . . . . ?
C12 C11 C15 O1 -9.6(10) . . . . ?
C12 C11 C15 O2 166.0(7) . . . . ?
C12 C13 C14 C9 -0.4(12) . . . . ?
C12 C13 C16 O3 13.7(10) . . . . ?
C12 C13 C16 O4 -161.8(7) . . . . ?
C14 C9 C10 C11 -0.9(12) . . . . ?
C14 C13 C16 O3 -168.1(7) . . . . ?
C14 C13 C16 O4 16.4(11) . . . . ?
C15 C11 C12 C13 -176.5(7) . . . . ?
C16 C13 C14 C9 -178.6(7) . . . . ?
C17 N6 C18 N4 -1.6(9) . . . . ?
C18 N4 N5 C17 -0.5(9) . . . . ?
C18 N4 C19 C20 -152.2(9) . . . . ?
C18 N4 C19 C24 27.3(13) . . . . ?
C18 N6 C17 N5 1.3(9) . . . . ?
C19 N4 N5 C17 179.5(7) . . . . ?
C19 N4 C18 N6 -178.6(7) . . . . ?
C19 C20 C21 C22 -0.8(14) . . . . ?
C20 C19 C24 C23 -0.4(14) . . . . ?
C20 C21 C22 C23 -0.1(13) . . . . ?
C20 C21 C22 C25 -177.6(8) . . . . ?
C21 C22 C23 C24 0.8(13) . . . . ?
C21 C22 C25 C26 -142.9(8) . . . . ?
C21 C22 C25 C30 37.1(11) . . . . ?
C22 C23 C24 C19 -0.5(14) . . . . ?
C22 C25 C26 C27 179.9(7) . . . . ?
C22 C25 C30 C29 179.4(7) . . . . ?
C23 C22 C25 C26 39.8(12) . . . . ?
C23 C22 C25 C30 -140.2(8) . . . . ?
C24 C19 C20 C21 1.0(13) . . . . ?
C25 C22 C23 C24 178.2(8) . . . . ?
C25 C26 C27 C28 0.8(11) . . . . ?
C25 C26 C27 C32 -179.8(7) . . . . ?
C26 C25 C30 C29 -0.6(11) . . . . ?
C26 C27 C28 C29 -0.8(11) . . . . ?
C26 C27 C32 O7 173.1(7) . . . . ?
C26 C27 C32 O8 -11.0(11) . . . . ?
C27 C28 C29 C30 0.1(11) . . . . ?
C27 C28 C29 C31 179.0(6) . . . . ?
C28 C27 C32 O7 -7.6(11) . . . . ?
C28 C27 C32 O8 168.4(7) . . . . ?
C28 C29 C30 C25 0.6(12) . . . . ?
C28 C29 C31 O5 167.3(7) . . . . ?
C28 C29 C31 O6 -12.3(10) . . . . ?
C30 C25 C26 C27 -0.1(11) . . . . ?
C30 C29 C31 O5 -13.8(10) . . . . ?
C30 C29 C31 O6 166.6(7) . . . . ?
C31 C29 C30 C25 -178.3(7) . . . . ?
C32 C27 C28 C29 179.8(7) . . . . ?
C35 C36 C37 C38 0.1(16) . . . . ?
C35 N7 N8 C33 -163(2) . . . . ?
C35 N7 C34 N9 163(3) . . . . ?
C35 N7A C34A N9A -175.9(14) . . . . ?
C35 N7A N8A C33A 176.6(12) . . . . ?
C36 C35 C40 C39 1.2(16) . . . . ?
C36 C35 N7 N8 135.5(19) . . . . ?
C36 C35 N7 C34 -25(3) . . . . ?
C36 C35 N7A C34A 1.9(17) . . . . ?
C36 C35 N7A N8A -173.6(10) . . . . ?
C36 C37 C38 C39 0.8(14) . . . . ?
C36 C37 C38 C41 -174.2(9) . . . . ?
C37 C38 C39 C40 -0.7(13) . . . . ?
C37 C38 C41 C42 28.8(12) . . . . ?
C37 C38 C41 C46 -153.8(8) . . . . ?
C38 C39 C40 C35 -0.3(14) . . . . ?
C38 C41 C42 C43 176.2(7) . . . . ?
C38 C41 C46 C45 -177.0(7) . . . . ?
C39 C38 C41 C42 -146.0(8) . . . . ?
C39 C38 C41 C46 31.5(12) . . . . ?
C40 C35 C36 C37 -1.1(16) . . . . ?
C40 C35 N7 N8 -57(2) . . . . ?
C40 C35 N7 C34 142.8(19) . . . . ?
C40 C35 N7A C34A -174.3(11) . . . . ?
C40 C35 N7A N8A 10.2(15) . . . . ?
C41 C38 C39 C40 174.3(8) . . . . ?
C41 C42 C43 C44 2.2(11) . . . . ?
C41 C42 C43 C47 -173.6(7) . . . . ?
C42 C41 C46 C45 0.5(11) . . . . ?
C42 C43 C44 C45 -2.2(10) . . . . ?
C42 C43 C47 O9 164.7(6) . . . . ?
C42 C43 C47 O10 -12.4(10) . . . . ?
C43 C44 C45 C46 1.4(10) . . . . ?
C43 C44 C45 C48 -174.6(6) . . . . ?
C44 C43 C47 O9 -11.0(10) . . . . ?
C44 C43 C47 O10 171.9(6) . . . . ?
C44 C45 C46 C41 -0.5(11) . . . . ?
C44 C45 C48 O11 4.2(10) . . . . ?
C44 C45 C48 O12 179.5(6) . . . . ?
C46 C41 C42 C43 -1.3(11) . . . . ?
C46 C45 C48 O11 -171.8(7) . . . . ?
C46 C45 C48 O12 3.6(10) . . . . ?
C47 C43 C44 C45 173.5(6) . . . . ?
C48 C45 C46 C41 175.4(7) . . . . ?
N7 C35 C36 C37 164.9(17) . . . . ?
N7 C35 C40 C39 -166.4(15) . . . . ?
N7 N8 C33 N9 0.0 . . . . ?
N8 N7 C34 N9 0.0 . . . . ?
N8 C33 N9 C34 0.0 . . . . ?
C33 N9 C34 N7 0.0 . . . . ?
C34 N7 N8 C33 0.0 . . . . ?
C50 N10 C49 O13 -17(6) . . . . ?
C51 N10 C49 O13 163(6) . . . . ?
N7A C35 C36 C37 -177.3(10) . . . . ?
N7A C35 C40 C39 177.1(10) . . . . ?
N7A C34A N9A C33A 0.0 . . . . ?
C34A N7A N8A C33A 0.0 . . . . ?
C34A N9A C33A N8A 0.0 . . . . ?
N9A C33A N8A N7A 0.0 . . . . ?
N8A N7A C34A N9A 0.0 . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.045 0.250 208 79 ' '
2 0.000 -0.022 0.250 28 -1 ' '
3 0.500 0.045 0.750 208 79 ' '
4 0.000 0.022 0.750 29 -1 ' '
5 0.750 0.250 0.500 114 27 ' '
6 0.250 0.250 1.000 114 27 ' '
7 1.000 0.455 0.250 208 79 ' '
8 1.000 0.545 0.750 208 79 ' '
9 0.500 0.478 0.250 28 -1 ' '
10 0.500 0.522 0.750 29 -1 ' '
11 0.250 0.750 0.500 114 27 ' '
12 0.750 0.750 1.000 114 27 ' '
