#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:54:26 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/64/7716463.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_7716463
loop_
_publ_author_name
'Wang, Xiaole'
'Liu, Weisheng'
_publ_section_title
;
 A novel 2D Eu-MOF as a dual-functional fluorescence sensor for detection
 of benzaldehyde and Fe³.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11850
_journal_page_last               11857
_journal_paper_doi               10.1039/d4dt01512f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H31 Eu N4 O10'
_chemical_formula_sum            'C42 H31 Eu N4 O10'
_chemical_formula_weight         903.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2jfzdc
_audit_creation_date             2023-11-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-03-03 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                98.4420(10)
_cell_angle_beta                 90.8970(10)
_cell_angle_gamma                92.6890(10)
_cell_formula_units_Z            2
_cell_length_a                   9.87340(10)
_cell_length_b                   14.1754(2)
_cell_length_c                   15.9145(2)
_cell_measurement_reflns_used    28579
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      30.9000
_cell_measurement_theta_min      1.7950
_cell_volume                     2200.25(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  77.00   0.50    0.18    --    4.05  77.00 120.00  190
  2  ω     -8.00  67.00   0.50    0.18    --    4.05  37.00  60.00  150
  3  ω     -3.00  66.00   0.50    0.18    --    4.05  57.00 -90.00  138
  4  ω    -17.00  23.00   0.50    0.18    --    4.05 -99.00-150.00   80
  5  ω    -18.00  34.00   0.50    0.18    --    4.05 -99.00 -60.00  104
  6  ω     -2.00  24.00   0.50    0.18    --    4.05 -99.00 120.00   52
  7  ω     41.00  68.00   0.50    0.05    --   -6.24  33.00 -87.14   54
  8  ω    -20.00  38.00   0.50    0.05    --   -6.24  28.00 -42.88  116
  9  ω    -20.00   6.00   0.50    0.05    --   -6.24  33.00-132.01   52
 10  ω     11.00  46.00   0.50    0.05    --   -6.24  33.00-132.01   70
 11  ω    -20.00  68.00   0.50    0.05    --   -6.24  33.00  -9.79  176
 12  ω    -20.00  38.00   0.50    0.05    --   -6.24  33.00 175.05  116
 13  ω    -19.00  68.00   0.50    0.05    --   -6.24  19.00 120.00  174
 14  ω    -19.00  62.00   0.50    0.05    --   -6.24  37.00  30.00  162
 15  ω    -20.00  11.00   0.50    0.05    --   -6.24  33.00 -87.14   62
 16  ω     43.00  68.00   0.50    0.05    --   -6.24  33.00  63.53   50
 17  ω    -20.00   6.00   0.50    0.05    --   -6.24  33.00  63.53   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0113585000
_diffrn_orient_matrix_UB_12      0.0407842000
_diffrn_orient_matrix_UB_13      0.0313423000
_diffrn_orient_matrix_UB_21      0.0066406000
_diffrn_orient_matrix_UB_22      0.0292666000
_diffrn_orient_matrix_UB_23      -0.0323729000
_diffrn_orient_matrix_UB_31      -0.0707241000
_diffrn_orient_matrix_UB_32      0.0067344000
_diffrn_orient_matrix_UB_33      0.0009483000
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70486
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.091
_diffrn_reflns_theta_min         2.462
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         12054
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0296
_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)+(0.0252P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10481
_reflns_number_total             12054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01512f2.cif
_cod_data_source_block           wangxiaole3-lws_1128_auto
_cod_depositor_comments          'Adding full bibliography for 7716463.cif.'
_cod_database_code               7716463
_shelx_shelxl_version_number     2018/1
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C33 \\sim O5-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
4. Others
 Fixed Sof: O5(0.6) O9(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C2(H2A), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13),
  C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C29(H29), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C41(H41A,H41B,H41C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.205
_oxdiff_exptl_absorpt_empirical_full_min 0.864
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.28211(2) -0.00828(2) 0.50711(2) 0.01437(3) Uani 1 1 d . . . . .
O1 O 0.64934(13) 0.17139(10) 0.51579(9) 0.0197(3) Uani 1 1 d . . . . .
O2 O 0.21082(19) -0.36211(16) 0.84232(13) 0.0524(6) Uani 1 1 d . . . . .
O3 O 0.17917(15) 0.08609(12) 0.62282(10) 0.0306(4) Uani 1 1 d . . . . .
O4 O 0.08245(13) -0.09695(10) 0.51941(9) 0.0198(3) Uani 1 1 d . . . . .
O5 O 0.2739(3) 0.4880(3) 0.2847(3) 0.0356(9) Uani 0.6 1 d D U P A 2
O6 O 0.63172(13) 1.01932(10) -0.36932(9) 0.0194(3) Uani 1 1 d . . . . .
O7 O 0.76682(15) 0.76610(13) -0.04370(11) 0.0340(4) Uani 1 1 d . . . . .
O8 O 0.43109(14) 0.12414(10) 0.51605(9) 0.0211(3) Uani 1 1 d . . . . .
O9 O 0.3144(6) 0.4583(4) 0.2492(4) 0.0426(14) Uani 0.4 1 d D U P A 1
O10 O -0.13075(13) -0.08076(11) 0.56233(10) 0.0237(3) Uani 1 1 d . . . . .
O11 O 0.41196(13) 0.97111(10) -0.37079(9) 0.0209(3) Uani 1 1 d . . . . .
N1 N 0.47946(17) 0.56215(12) 0.31306(11) 0.0209(4) Uani 1 1 d . . . . .
H1 H 0.551023 0.568560 0.347453 0.025 Uiso 1 1 calc R U . . .
N2 N 0.54328(18) 0.73931(14) -0.01778(12) 0.0293(4) Uani 1 1 d . . . . .
H2 H 0.460893 0.757621 -0.026344 0.035 Uiso 1 1 calc R U . . .
N3 N 0.01866(17) -0.32231(13) 0.90880(12) 0.0231(4) Uani 1 1 d . . . . .
H3 H -0.054298 -0.288846 0.909784 0.028 Uiso 1 1 calc R U . . .
N4 N 0.11316(18) 0.19408(14) 0.73062(13) 0.0291(4) Uani 1 1 d . . . . .
C1 C 0.52528(19) 0.18279(14) 0.50246(12) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.1244(2) -0.34012(15) 1.04427(14) 0.0238(4) Uani 1 1 d . . . . .
H2A H 0.162703 -0.276823 1.048403 0.029 Uiso 1 1 calc R U . . .
C3 C 0.0659(2) -0.26759(16) 0.77353(14) 0.0246(5) Uani 1 1 d . . . . .
C4 C 0.53042(19) 0.97881(14) -0.33951(13) 0.0170(4) Uani 1 1 d . . . . .
C5 C 0.6334(2) 0.59267(18) 0.01405(15) 0.0308(5) Uani 1 1 d . . . . .
H5 H 0.671541 0.583600 -0.040800 0.037 Uiso 1 1 calc R U . . .
C6 C 0.48819(19) 0.26853(14) 0.46300(13) 0.0172(4) Uani 1 1 d . . . . .
C7 C 0.5935(2) 0.53509(15) 0.14693(14) 0.0242(5) Uani 1 1 d . . . . .
H7 H 0.603902 0.487519 0.182504 0.029 Uiso 1 1 calc R U . . .
C8 C -0.01352(18) -0.10943(14) 0.56841(13) 0.0173(4) Uani 1 1 d . . . . .
C9 C -0.0281(2) 0.1620(2) 0.7202(2) 0.0482(8) Uani 1 1 d . . . . .
H9A H -0.082014 0.214650 0.707485 0.072 Uiso 1 1 calc R U . . .
H9B H -0.059618 0.140644 0.772705 0.072 Uiso 1 1 calc R U . . .
H9C H -0.038378 0.108812 0.673276 0.072 Uiso 1 1 calc R U . . .
C10 C 0.55392(19) 0.93306(15) -0.26130(13) 0.0188(4) Uani 1 1 d . . . . .
C11 C 0.3984(2) 0.71310(15) 0.28552(13) 0.0209(4) Uani 1 1 d . . . . .
H11 H 0.362539 0.722512 0.341020 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6627(2) 0.96227(15) -0.20585(13) 0.0205(4) Uani 1 1 d . . . . .
H12 H 0.719879 1.015843 -0.213910 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5546(2) 0.41526(16) 0.41144(15) 0.0271(5) Uani 1 1 d . . . . .
H13 H 0.620933 0.465309 0.408206 0.032 Uiso 1 1 calc R U . . .
C14 C 0.01376(19) -0.16584(14) 0.63975(13) 0.0186(4) Uani 1 1 d . . . . .
C15 C 0.4960(2) 0.80525(17) -0.18162(15) 0.0272(5) Uani 1 1 d . . . . .
H15 H 0.438796 0.751681 -0.173590 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5835(2) 0.34137(15) 0.45652(14) 0.0234(5) Uani 1 1 d . . . . .
H16 H 0.670111 0.341037 0.483273 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1508(2) -0.39545(16) 1.10865(14) 0.0251(5) Uani 1 1 d . . . . .
H17 H 0.206821 -0.369083 1.156214 0.030 Uiso 1 1 calc R U . . .
C18 C 0.13342(19) -0.21308(15) 0.64289(14) 0.0221(4) Uani 1 1 d . . . . .
H18 H 0.198422 -0.210179 0.599844 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5608(2) 0.67196(16) 0.03906(14) 0.0247(5) Uani 1 1 d . . . . .
C20 C 0.4702(2) 0.85546(16) -0.24808(14) 0.0243(5) Uani 1 1 d . . . . .
H20 H 0.394167 0.836525 -0.285061 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3849(2) 0.78346(15) 0.23226(14) 0.0225(4) Uani 1 1 d . . . . .
H21 H 0.340459 0.840143 0.252334 0.027 Uiso 1 1 calc R U . . .
C22 C 0.6877(2) 0.91283(16) -0.13849(13) 0.0230(4) Uani 1 1 d . . . . .
H22 H 0.761348 0.933462 -0.100070 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4351(2) 0.77103(15) 0.15217(14) 0.0215(4) Uani 1 1 d . . . . .
H23 H 0.424578 0.818877 0.116900 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3607(2) 0.27092(16) 0.42553(16) 0.0301(5) Uani 1 1 d . . . . .
H24 H 0.292899 0.222701 0.431572 0.036 Uiso 1 1 calc R U . . .
C25 C 0.04412(19) -0.37723(15) 0.97624(14) 0.0206(4) Uani 1 1 d . . . . .
C26 C 0.6062(2) 0.83371(16) -0.12672(14) 0.0233(4) Uani 1 1 d . . . . .
C27 C 0.6460(2) 0.77659(16) -0.05922(14) 0.0258(5) Uani 1 1 d . . . . .
C28 C -0.01343(19) -0.47207(15) 0.96745(13) 0.0176(4) Uani 1 1 d . . . . .
C29 C 0.0967(2) -0.48704(16) 1.10345(13) 0.0224(4) Uani 1 1 d . . . . .
H29 H 0.114920 -0.523412 1.147578 0.027 Uiso 1 1 calc R U . . .
C30 C 0.46253(19) 0.63159(14) 0.25772(13) 0.0182(4) Uani 1 1 d . . . . .
C31 C 0.3321(2) 0.34324(18) 0.37950(18) 0.0356(6) Uani 1 1 d . . . . .
H31 H 0.245108 0.343447 0.353142 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4288(2) 0.41587(16) 0.37111(15) 0.0258(5) Uani 1 1 d . . . . .
C33 C 0.3921(2) 0.48819(18) 0.31506(17) 0.0361(6) Uani 1 1 d D . . . .
C34 C 0.5030(2) 0.68730(15) 0.12108(13) 0.0203(4) Uani 1 1 d . . . . .
C35 C -0.0550(2) -0.22177(18) 0.76913(16) 0.0325(6) Uani 1 1 d . . . . .
H35 H -0.120326 -0.224895 0.811982 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2052(2) 0.15371(17) 0.67941(15) 0.0286(5) Uani 1 1 d . . . . .
H36 H 0.296405 0.178356 0.686801 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1051(2) -0.32158(17) 0.84436(15) 0.0288(5) Uani 1 1 d . . . . .
C38 C -0.0809(2) -0.17140(17) 0.70232(15) 0.0277(5) Uani 1 1 d . . . . .
H38 H -0.164023 -0.140668 0.699630 0.033 Uiso 1 1 calc R U . . .
C39 C 0.6515(2) 0.52517(17) 0.06868(15) 0.0292(5) Uani 1 1 d . . . . .
H39 H 0.704634 0.471887 0.051303 0.035 Uiso 1 1 calc R U . . .
C40 C 0.1580(2) -0.26426(16) 0.70854(14) 0.0243(5) Uani 1 1 d . . . . .
H40 H 0.239064 -0.297719 0.709356 0.029 Uiso 1 1 calc R U . . .
C41 C 0.1484(3) 0.2734(2) 0.7986(2) 0.0541(8) Uani 1 1 d . . . . .
H41A H 0.131652 0.252802 0.853882 0.081 Uiso 1 1 calc R U . . .
H41B H 0.092655 0.327373 0.792179 0.081 Uiso 1 1 calc R U . . .
H41C H 0.244470 0.292940 0.795343 0.081 Uiso 1 1 calc R U . . .
C42 C 0.51832(19) 0.61576(14) 0.17500(13) 0.0189(4) Uani 1 1 d . . . . .
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 Eu1 73.99(3) 2_656 2_656 ?
O1 Eu1 C1 20.93(5) 2_656 2_656 ?
O3 Eu1 Eu1 118.39(4) . 2_656 ?
O3 Eu1 O1 133.08(5) . 2_656 ?
O3 Eu1 C1 132.53(5) . 2_656 ?
O4 Eu1 Eu1 149.74(3) . 2_656 ?
O4 Eu1 O1 76.43(5) . 2_656 ?
O4 Eu1 O3 78.41(5) . . ?
O4 Eu1 O6 115.52(5) . 2_665 ?
O4 Eu1 O8 158.85(5) . . ?
O4 Eu1 O10 80.50(5) . 2_556 ?
O4 Eu1 O11 103.78(5) . 1_546 ?
O4 Eu1 C1 95.88(5) . 2_656 ?
O6 Eu1 Eu1 64.49(3) 2_665 2_656 ?
O6 Eu1 O1 78.74(5) 2_665 2_656 ?
O6 Eu1 O3 148.18(5) 2_665 . ?
O6 Eu1 O10 77.13(5) 2_665 2_556 ?
O6 Eu1 O11 124.20(5) 2_665 1_546 ?
O6 Eu1 C1 76.70(5) 2_665 2_656 ?
O8 Eu1 Eu1 50.15(3) . 2_656 ?
O8 Eu1 O1 124.13(5) . 2_656 ?
O8 Eu1 O3 82.71(5) . . ?
O8 Eu1 O6 76.86(5) . 2_665 ?
O8 Eu1 O10 86.17(5) . 2_556 ?
O8 Eu1 O11 80.11(5) . 1_546 ?
O8 Eu1 C1 103.93(5) . 2_656 ?
O10 Eu1 Eu1 125.92(3) 2_556 2_656 ?
O10 Eu1 O1 134.92(5) 2_556 2_656 ?
O10 Eu1 O3 77.40(5) 2_556 . ?
O10 Eu1 O11 150.29(5) 2_556 1_546 ?
O10 Eu1 C1 148.85(5) 2_556 2_656 ?
O11 Eu1 Eu1 61.68(3) 1_546 2_656 ?
O11 Eu1 O1 73.65(5) 1_546 2_656 ?
O11 Eu1 O3 74.81(5) 1_546 . ?
O11 Eu1 C1 60.75(5) 1_546 2_656 ?
C1 Eu1 Eu1 53.97(3) 2_656 2_656 ?
C1 O1 Eu1 115.88(12) . 2_656 ?
C36 O3 Eu1 141.11(14) . . ?
C8 O4 Eu1 143.65(14) . . ?
C4 O6 Eu1 132.34(13) . 2_665 ?
C1 O8 Eu1 163.79(14) . . ?
C8 O10 Eu1 148.02(13) . 2_556 ?
C4 O11 Eu1 143.20(13) . 1_564 ?
C30 N1 H1 118.5 . . ?
C33 N1 H1 118.5 . . ?
C33 N1 C30 123.06(17) . . ?
C19 N2 H2 118.2 . . ?
C27 N2 H2 118.2 . . ?
C27 N2 C19 123.57(18) . . ?
C25 N3 H3 119.6 . . ?
C37 N3 H3 119.6 . . ?
C37 N3 C25 120.79(17) . . ?
C9 N4 C41 117.3(2) . . ?
C36 N4 C9 120.6(2) . . ?
C36 N4 C41 122.2(2) . . ?
O1 C1 Eu1 43.19(9) . 2_656 ?
O1 C1 C6 117.97(17) . . ?
O8 C1 Eu1 86.10(11) . 2_656 ?
O8 C1 O1 123.95(18) . . ?
O8 C1 C6 117.98(16) . . ?
C6 C1 Eu1 145.51(13) . 2_656 ?
C17 C2 H2A 120.0 . . ?
C25 C2 H2A 120.0 . . ?
C25 C2 C17 120.0(2) . . ?
C35 C3 C37 124.43(19) . . ?
C35 C3 C40 118.59(19) . . ?
C40 C3 C37 116.98(18) . . ?
O6 C4 C10 117.38(17) . . ?
O11 C4 O6 125.66(18) . . ?
O11 C4 C10 116.94(17) . . ?
C19 C5 H5 119.7 . . ?
C19 C5 C39 120.6(2) . . ?
C39 C5 H5 119.7 . . ?
C16 C6 C1 120.73(17) . . ?
C16 C6 C24 119.06(19) . . ?
C24 C6 C1 119.94(18) . . ?
C39 C7 H7 119.8 . . ?
C39 C7 C42 120.33(19) . . ?
C42 C7 H7 119.8 . . ?
O4 C8 C14 117.34(16) . . ?
O10 C8 O4 125.80(18) . . ?
O10 C8 C14 116.85(17) . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C4 121.51(18) . . ?
C12 C10 C20 119.52(19) . . ?
C20 C10 C4 118.81(18) . . ?
C21 C11 H11 119.9 . . ?
C30 C11 H11 119.9 . . ?
C30 C11 C21 120.3(2) . . ?
C10 C12 H12 120.1 . . ?
C10 C12 C22 119.70(19) . . ?
C22 C12 H12 120.1 . . ?
C16 C13 H13 120.0 . . ?
C32 C13 H13 120.0 . . ?
C32 C13 C16 119.99(19) . . ?
C18 C14 C8 120.36(18) . . ?
C38 C14 C8 120.16(17) . . ?
C38 C14 C18 119.48(18) . . ?
C20 C15 H15 120.2 . . ?
C20 C15 C26 119.6(2) . . ?
C26 C15 H15 120.2 . . ?
C6 C16 C13 121.04(19) . . ?
C6 C16 H16 119.5 . . ?
C13 C16 H16 119.5 . . ?
C2 C17 H17 119.7 . . ?
C29 C17 C2 120.7(2) . . ?
C29 C17 H17 119.7 . . ?
C14 C18 H18 120.0 . . ?
C40 C18 C14 120.08(19) . . ?
C40 C18 H18 120.0 . . ?
N2 C19 C34 119.77(19) . . ?
C5 C19 N2 119.5(2) . . ?
C5 C19 C34 120.74(19) . . ?
C10 C20 H20 119.6 . . ?
C15 C20 C10 120.8(2) . . ?
C15 C20 H20 119.6 . . ?
C11 C21 H21 119.6 . . ?
C23 C21 C11 120.7(2) . . ?
C23 C21 H21 119.6 . . ?
C12 C22 H22 119.6 . . ?
C26 C22 C12 120.73(19) . . ?
C26 C22 H22 119.6 . . ?
C21 C23 H23 119.7 . . ?
C21 C23 C34 120.63(19) . . ?
C34 C23 H23 119.7 . . ?
C6 C24 H24 119.9 . . ?
C31 C24 C6 120.2(2) . . ?
C31 C24 H24 119.9 . . ?
C2 C25 N3 120.66(19) . . ?
C2 C25 C28 121.52(19) . . ?
C28 C25 N3 117.78(18) . . ?
C15 C26 C27 121.6(2) . . ?
C22 C26 C15 119.54(19) . . ?
C22 C26 C27 118.69(19) . . ?
O7 C27 N2 123.6(2) . . ?
O7 C27 C26 120.39(19) . . ?
N2 C27 C26 116.01(18) . . ?
C25 C28 C28 118.4(2) . 2_547 ?
C29 C28 C25 122.68(18) 2_547 . ?
C29 C28 C28 118.9(2) 2_547 2_547 ?
C17 C29 C28 120.48(19) . 2_547 ?
C17 C29 H29 119.8 . . ?
C28 C29 H29 119.8 2_547 . ?
C11 C30 N1 119.87(19) . . ?
C11 C30 C42 121.16(18) . . ?
C42 C30 N1 118.92(18) . . ?
C24 C31 H31 119.5 . . ?
C24 C31 C32 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C13 C32 C31 118.62(19) . . ?
C13 C32 C33 123.87(19) . . ?
C31 C32 C33 117.45(19) . . ?
O5 C33 N1 120.8(2) . . ?
O5 C33 C32 120.5(2) . . ?
O9 C33 N1 119.3(3) . . ?
O9 C33 C32 117.2(3) . . ?
N1 C33 C32 117.35(19) . . ?
C19 C34 C42 117.93(19) . . ?
C23 C34 C19 122.95(19) . . ?
C23 C34 C42 119.09(19) . . ?
C3 C35 H35 119.8 . . ?
C3 C35 C38 120.4(2) . . ?
C38 C35 H35 119.8 . . ?
O3 C36 N4 123.7(2) . . ?
O3 C36 H36 118.2 . . ?
N4 C36 H36 118.2 . . ?
O2 C37 N3 122.3(2) . . ?
O2 C37 C3 120.5(2) . . ?
N3 C37 C3 117.27(18) . . ?
C14 C38 C35 120.35(19) . . ?
C14 C38 H38 119.8 . . ?
C35 C38 H38 119.8 . . ?
C5 C39 H39 119.6 . . ?
C7 C39 C5 120.7(2) . . ?
C7 C39 H39 119.6 . . ?
C3 C40 H40 119.5 . . ?
C18 C40 C3 121.04(19) . . ?
C18 C40 H40 119.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C7 C42 C30 122.20(18) . . ?
C7 C42 C34 119.60(19) . . ?
C30 C42 C34 118.11(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu1 4.30922(17) 2_656 ?
Eu1 O1 2.4175(14) 2_656 ?
Eu1 O3 2.3825(16) . ?
Eu1 O4 2.3144(13) . ?
Eu1 O6 2.3509(14) 2_665 ?
Eu1 O8 2.3159(13) . ?
Eu1 O10 2.3627(13) 2_556 ?
Eu1 O11 2.3725(13) 1_546 ?
Eu1 C1 3.1779(19) 2_656 ?
O1 C1 1.262(2) . ?
O2 C37 1.214(3) . ?
O3 C36 1.230(3) . ?
O4 C8 1.259(2) . ?
O5 C33 1.255(4) . ?
O6 C4 1.263(2) . ?
O7 C27 1.235(3) . ?
O8 C1 1.261(2) . ?
O9 C33 1.297(6) . ?
O10 C8 1.252(2) . ?
O11 C4 1.258(2) . ?
N1 H1 0.8800 . ?
N1 C30 1.428(2) . ?
N1 C33 1.330(3) . ?
N2 H2 0.8800 . ?
N2 C19 1.423(3) . ?
N2 C27 1.348(3) . ?
N3 H3 0.8800 . ?
N3 C25 1.441(3) . ?
N3 C37 1.345(3) . ?
N4 C9 1.446(3) . ?
N4 C36 1.323(3) . ?
N4 C41 1.467(3) . ?
C1 C6 1.505(3) . ?
C2 H2A 0.9500 . ?
C2 C17 1.407(3) . ?
C2 C25 1.358(3) . ?
C3 C35 1.392(3) . ?
C3 C37 1.508(3) . ?
C3 C40 1.392(3) . ?
C4 C10 1.505(3) . ?
C5 H5 0.9500 . ?
C5 C19 1.374(3) . ?
C5 C39 1.400(3) . ?
C6 C16 1.380(3) . ?
C6 C24 1.389(3) . ?
C7 H7 0.9500 . ?
C7 C39 1.370(3) . ?
C7 C42 1.414(3) . ?
C8 C14 1.509(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.388(3) . ?
C10 C20 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C21 1.410(3) . ?
C11 C30 1.364(3) . ?
C12 H12 0.9500 . ?
C12 C22 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C16 1.391(3) . ?
C13 C32 1.391(3) . ?
C14 C18 1.389(3) . ?
C14 C38 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C20 1.386(3) . ?
C15 C26 1.391(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C29 1.371(3) . ?
C18 H18 0.9500 . ?
C18 C40 1.381(3) . ?
C19 C34 1.424(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C23 1.365(3) . ?
C22 H22 0.9500 . ?
C22 C26 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C34 1.419(3) . ?
C24 H24 0.9500 . ?
C24 C31 1.381(3) . ?
C25 C28 1.421(3) . ?
C26 C27 1.495(3) . ?
C28 C28 1.422(4) 2_547 ?
C28 C29 1.421(3) 2_547 ?
C29 H29 0.9500 . ?
C30 C42 1.426(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C32 C33 1.507(3) . ?
C34 C42 1.433(3) . ?
C35 H35 0.9500 . ?
C35 C38 1.392(3) . ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 O8 33.2(2) 2_656 . . . ?
Eu1 O1 C1 C6 -142.93(14) 2_656 . . . ?
Eu1 O3 C36 N4 173.58(16) . . . . ?
Eu1 O4 C8 O10 103.6(2) . . . . ?
Eu1 O4 C8 C14 -77.9(3) . . . . ?
Eu1 O6 C4 O11 -47.9(3) 2_665 . . . ?
Eu1 O6 C4 C10 130.08(16) 2_665 . . . ?
Eu1 O8 C1 Eu1 -51.0(5) . . . 2_656 ?
Eu1 O8 C1 O1 -73.0(5) . . . . ?
Eu1 O8 C1 C6 103.1(5) . . . . ?
Eu1 O10 C8 O4 -5.5(4) 2_556 . . . ?
Eu1 O10 C8 C14 175.98(18) 2_556 . . . ?
Eu1 O11 C4 O6 10.9(4) 1_564 . . . ?
Eu1 O11 C4 C10 -167.07(15) 1_564 . . . ?
Eu1 C1 C6 C16 -58.8(3) 2_656 . . . ?
Eu1 C1 C6 C24 115.2(2) 2_656 . . . ?
O1 C1 C6 C16 -12.0(3) . . . . ?
O1 C1 C6 C24 162.0(2) . . . . ?
O4 C8 C14 C18 -9.0(3) . . . . ?
O4 C8 C14 C38 171.4(2) . . . . ?
O6 C4 C10 C12 23.7(3) . . . . ?
O6 C4 C10 C20 -151.6(2) . . . . ?
O8 C1 C6 C16 171.6(2) . . . . ?
O8 C1 C6 C24 -14.4(3) . . . . ?
O10 C8 C14 C18 169.6(2) . . . . ?
O10 C8 C14 C38 -9.9(3) . . . . ?
O11 C4 C10 C12 -158.10(19) . . . . ?
O11 C4 C10 C20 26.6(3) . . . . ?
N1 C30 C42 C7 -2.0(3) . . . . ?
N1 C30 C42 C34 -178.59(17) . . . . ?
N2 C19 C34 C23 -4.4(3) . . . . ?
N2 C19 C34 C42 177.49(19) . . . . ?
N3 C25 C28 C28 178.5(2) . . . 2_547 ?
N3 C25 C28 C29 -1.6(3) . . . 2_547 ?
C1 C6 C16 C13 172.4(2) . . . . ?
C1 C6 C24 C31 -171.4(2) . . . . ?
C2 C17 C29 C28 0.4(3) . . . 2_547 ?
C2 C25 C28 C28 0.8(3) . . . 2_547 ?
C2 C25 C28 C29 -179.4(2) . . . 2_547 ?
C3 C35 C38 C14 -0.4(4) . . . . ?
C4 C10 C12 C22 -174.42(19) . . . . ?
C4 C10 C20 C15 173.6(2) . . . . ?
C5 C19 C34 C23 175.6(2) . . . . ?
C5 C19 C34 C42 -2.5(3) . . . . ?
C6 C24 C31 C32 -1.3(4) . . . . ?
C8 C14 C18 C40 179.7(2) . . . . ?
C8 C14 C38 C35 -178.7(2) . . . . ?
C9 N4 C36 O3 -2.4(4) . . . . ?
C10 C12 C22 C26 0.9(3) . . . . ?
C11 C21 C23 C34 -0.5(3) . . . . ?
C11 C30 C42 C7 175.45(19) . . . . ?
C11 C30 C42 C34 -1.1(3) . . . . ?
C12 C10 C20 C15 -1.8(3) . . . . ?
C12 C22 C26 C15 -1.8(3) . . . . ?
C12 C22 C26 C27 173.4(2) . . . . ?
C13 C32 C33 O5 -175.7(3) . . . . ?
C13 C32 C33 O9 143.6(4) . . . . ?
C13 C32 C33 N1 -8.8(4) . . . . ?
C14 C18 C40 C3 -1.6(4) . . . . ?
C15 C26 C27 O7 140.0(2) . . . . ?
C15 C26 C27 N2 -40.3(3) . . . . ?
C16 C6 C24 C31 2.7(4) . . . . ?
C16 C13 C32 C31 2.2(4) . . . . ?
C16 C13 C32 C33 -174.8(2) . . . . ?
C17 C2 C25 N3 -178.52(19) . . . . ?
C17 C2 C25 C28 -0.8(3) . . . . ?
C18 C14 C38 C35 1.7(4) . . . . ?
C19 N2 C27 O7 -10.0(4) . . . . ?
C19 N2 C27 C26 170.4(2) . . . . ?
C19 C5 C39 C7 2.2(4) . . . . ?
C19 C34 C42 C7 2.4(3) . . . . ?
C19 C34 C42 C30 178.99(18) . . . . ?
C20 C10 C12 C22 0.9(3) . . . . ?
C20 C15 C26 C22 0.9(3) . . . . ?
C20 C15 C26 C27 -174.1(2) . . . . ?
C21 C11 C30 N1 177.99(18) . . . . ?
C21 C11 C30 C42 0.5(3) . . . . ?
C21 C23 C34 C19 -178.1(2) . . . . ?
C21 C23 C34 C42 -0.1(3) . . . . ?
C22 C26 C27 O7 -35.1(3) . . . . ?
C22 C26 C27 N2 144.6(2) . . . . ?
C23 C34 C42 C7 -175.79(19) . . . . ?
C23 C34 C42 C30 0.8(3) . . . . ?
C24 C6 C16 C13 -1.6(3) . . . . ?
C24 C31 C32 C13 -1.2(4) . . . . ?
C24 C31 C32 C33 176.1(3) . . . . ?
C25 N3 C37 O2 -4.2(4) . . . . ?
C25 N3 C37 C3 176.0(2) . . . . ?
C25 C2 C17 C29 0.2(3) . . . . ?
C26 C15 C20 C10 0.9(3) . . . . ?
C27 N2 C19 C5 -49.6(3) . . . . ?
C27 N2 C19 C34 130.5(2) . . . . ?
C30 N1 C33 O5 -18.2(4) . . . . ?
C30 N1 C33 O9 23.1(5) . . . . ?
C30 N1 C33 C32 174.8(2) . . . . ?
C30 C11 C21 C23 0.3(3) . . . . ?
C31 C32 C33 O5 7.2(4) . . . . ?
C31 C32 C33 O9 -33.5(5) . . . . ?
C31 C32 C33 N1 174.2(2) . . . . ?
C32 C13 C16 C6 -0.8(4) . . . . ?
C33 N1 C30 C11 93.2(3) . . . . ?
C33 N1 C30 C42 -89.3(3) . . . . ?
C35 C3 C37 O2 177.8(3) . . . . ?
C35 C3 C37 N3 -2.4(4) . . . . ?
C35 C3 C40 C18 2.9(4) . . . . ?
C37 N3 C25 C2 85.6(3) . . . . ?
C37 N3 C25 C28 -92.1(2) . . . . ?
C37 C3 C35 C38 178.3(2) . . . . ?
C37 C3 C40 C18 -177.2(2) . . . . ?
C38 C14 C18 C40 -0.7(3) . . . . ?
C39 C5 C19 N2 -179.7(2) . . . . ?
C39 C5 C19 C34 0.2(4) . . . . ?
C39 C7 C42 C30 -176.5(2) . . . . ?
C39 C7 C42 C34 0.0(3) . . . . ?
C40 C3 C35 C38 -1.9(4) . . . . ?
C40 C3 C37 O2 -2.0(4) . . . . ?
C40 C3 C37 N3 177.8(2) . . . . ?
C41 N4 C36 O3 178.7(3) . . . . ?
C42 C7 C39 C5 -2.3(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.204 0.000 0.000 279.2 77.4 ?
2 0.000 0.500 0.500 261.9 79.6 ?
