#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:42:10 +0300 (Fri, 05 May 2023) $
#$Revision: 283138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/11/7131112.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_7131112
loop_
_publ_author_name
'Liu, Wei-Dong'
'Li, Guan-Jun'
'Xu, Han'
'Deng, Yong-Kai'
'Du, Ming-Hao'
'Long, La-Sheng'
'Zheng, Lan-Sun'
'Kong, Xiang-Jian'
_publ_section_title
;
 Circularly polarized luminescence and performance modulation of chiral
 europium-titanium (Eu₂Ti₄)-oxo clusters.
;
_journal_issue                   3
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              346
_journal_page_last               349
_journal_paper_doi               10.1039/d2cc05816b
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C84 H126 Eu2 N4 O26 Ti4'
_chemical_formula_sum            'C84 H126 Eu2 N4 O26 Ti4'
_chemical_formula_weight         2103.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.081(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.7869(10)
_cell_length_b                   15.6539(4)
_cell_length_c                   14.6425(6)
_cell_measurement_reflns_used    15145
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1120
_cell_measurement_theta_min      3.4480
_cell_volume                     5024.5(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  72.00   0.50    0.05    --   47.62  57.00 -60.00   76
  2  ω     27.00 118.00   0.50    0.05    --   47.62  77.00-150.00  182
  3  ω     58.00  84.00   0.50    0.05    --   47.62  52.00-179.00   52
  4  ω    -12.00  27.00   0.50    0.05    --   47.62 -19.00 -90.00   78
  5  ω    -25.00  11.00   0.50    0.05    --   47.62 -19.00-120.00   72
  6  ω    -23.00  28.00   0.50    0.05    --   47.62 -52.00  35.00  102
  7  ω     89.00 114.00   0.50    0.15    --  107.42  77.00-120.00   50
  8  ω     99.00 136.00   0.50    0.15    --  107.42  52.00-179.00   74
  9  ω    153.00 178.00   0.50    0.15    --  107.42  52.00-179.00   50
 10  ω     38.00  95.00   0.50    0.15    --  107.42 -77.00 -60.00  114
 11  ω     46.00  73.00   0.50    0.15    --  107.42 -61.00   0.00   54
 12  ω     40.00  73.00   0.50    0.15    --  107.42 -61.00  60.00   66
 13  ω     35.00  60.00   0.50    0.15    --  107.42 -52.00  35.00   50
 14  ω     42.00  67.00   0.50    0.15    --  107.42 -61.00 -60.00   50
 15  ω     42.00  68.00   0.50    0.15    --  107.42 -61.00-120.00   52
 16  ω     80.00 105.00   0.50    0.15    --  107.42 -95.00-150.00   50
 17  ω     35.00  73.00   0.50    0.15    --  107.42 -95.00-150.00   76
 18  ω     37.00 112.00   0.50    0.15    --  107.42-125.00-150.00  150
 19  ω    -77.00 -52.00   0.50    0.05    --  -47.62 -52.00  35.00   50
 20  ω   -118.00 -80.00   0.50    0.05    --  -47.62 -38.00-120.00   76
 21  ω    -48.00 -21.00   0.50    0.05    --  -47.62 125.00   0.00   54
 22  ω    -89.00 -50.00   0.50    0.05    --  -47.62 125.00   0.00   78
 23  ω    -69.00 -28.00   0.50    0.15    --  -99.00  61.00 -60.00   82
 24  ω    -56.00  25.00   0.50    0.05    --  -47.62  52.00-179.00  162
 25  ω    -57.00 -31.00   0.50    0.15    --  -99.00  52.00-179.00   52
 26  ω    -68.00 -28.00   0.50    0.15    --  -99.00  61.00  30.00   80
 27  ω    -65.00 -33.00   0.50    0.15    --  -99.00  61.00  90.00   64
 28  ω    -65.00 -28.00   0.50    0.15    --  -99.00  61.00 120.00   74
 29  ω   -171.00-143.00   0.50    0.15    --  -99.00 -15.00   0.00   56
 30  ω   -170.00-113.00   0.50    0.15    --  -99.00 -77.00   0.00  114
 31  ω   -110.00 -78.00   0.50    0.15    --  -99.00 -77.00   0.00   64
 32  ω   -102.00 -77.00   0.50    0.15    --  -99.00 -77.00 -60.00   50
 33  ω   -124.00 -78.00   0.50    0.15    --  -99.00 -77.00 -30.00   92
 34  ω   -168.00-142.00   0.50    0.15    --  -99.00 -61.00 -30.00   52
 35  ω   -117.00 -85.00   0.50    0.15    --  -99.00 -61.00 -30.00   64
 36  ω   -122.00 -84.00   0.50    0.15    --  -99.00 -61.00 -90.00   76
 37  ω   -121.00 -84.00   0.50    0.15    --  -99.00 -61.00 -60.00   74
 38  ω   -169.00 -86.00   0.50    0.15    --  -99.00 -55.00 -76.35  166
 39  ω   -130.00 -86.00   0.50    0.15    --  -99.00 -56.00 -70.31   88
 40  ω   -166.00 -90.00   0.50    0.15    --  -99.00 -45.00 -60.00  152
 41  ω   -142.00-102.00   0.50    0.15    --  -99.00 -52.00  35.00   80
 42  ω   -115.00 -83.00   0.50    0.15    --  -99.00 -77.00 150.00   64
 43  ω   -170.00 -88.00   0.50    0.15    --  -99.00 -61.00 120.00  164
 44  ω   -158.00-128.00   0.50    0.15    --  -99.00 -45.00 150.00   60
 45  ω   -166.00-136.00   0.50    0.15    --  -99.00 -77.00 150.00   60
 46  ω   -169.00 -94.00   0.50    0.15    --  -99.00 -45.00  90.00  150
 47  ω   -138.00-112.00   0.50    0.15    --  -99.00 -15.00   0.00   52
 48  ω   -172.00-118.00   0.50    0.15    --  -99.00 -30.00-120.00  108
 49  ω   -171.00 -89.00   0.50    0.15    --  -99.00 -30.00-150.00  164
;
_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      -0.0544412000
_diffrn_orient_matrix_UB_12      -0.0186587000
_diffrn_orient_matrix_UB_13      0.0062701000
_diffrn_orient_matrix_UB_21      -0.0405044000
_diffrn_orient_matrix_UB_22      0.0595863000
_diffrn_orient_matrix_UB_23      -0.1003076000
_diffrn_orient_matrix_UB_31      -0.0184079000
_diffrn_orient_matrix_UB_32      -0.0760184000
_diffrn_orient_matrix_UB_33      -0.0802148000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35765
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.979
_diffrn_reflns_theta_min         3.469
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
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    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.491
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.085(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9962
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0908P)²+13.5922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.897
_reflns_number_gt                8424
_reflns_number_total             9962
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05816b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7131110--7131117.cif.'
_cod_original_cell_volume        5024.5(4)
_cod_database_code               7131112
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C88H132Eu2N6O26Ti4
_chemical_oxdiff_usercomment     lwd-(+)-PA-Eu2Ti4
_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.
;
_shelx_estimated_absorpt_t_max   0.716
_shelx_estimated_absorpt_t_min   0.382
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.915(13)
 0.085(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C44-C23 \\sim C44-C23A
 with sigma of 0.02
 C14-C17 \\sim C14-C17A
 with sigma of 0.02
 C32-C11 \\sim C32A-C11A
 with sigma of 0.02
 C44-C33 \\sim C44-C33A
 with sigma of 0.02
 C14-C30 \\sim C14-C30A
 with sigma of 0.02
 C32-C37 \\sim C32A-C37A
 with sigma of 0.02
 C14-C29 \\sim C14-C29A
 with sigma of 0.02
 C44-C21 \\sim C44-C21A
 with sigma of 0.02
 C32-C43 \\sim C32A-C43A
 with sigma of 0.02
 C37-C43 \\sim C37A-C43A
 with sigma of 0.04
 C12-C32 \\sim C12-C32A
 with sigma of 0.02
 C12-C11 \\sim C12-C11A
 with sigma of 0.04
 C12-C37 \\sim C12-C37A
 with sigma of 0.04
 C40-C13 \\sim C40A-C13
 with sigma of 0.02
 C12-C43 \\sim C12-C43A
 with sigma of 0.04
 C11-C37 \\sim C11A-C37A
 with sigma of 0.04
 C11-C43 \\sim C11A-C43A
 with sigma of 0.04
 C13-C40A \\sim C13A-C40B
 with sigma of 0.02
 C40-C13 \\sim C42-C13A
 with sigma of 0.02
 C1-C40 \\sim C1-C42
 with sigma of 0.04
 C1-C41A \\sim C1-C41B
 with sigma of 0.04
 C41A-C40A \\sim C41B-C40B
 with sigma of 0.04
 C1-C40A \\sim C1-C40B
 with sigma of 0.04
 C13-C41A \\sim C13A-C41B
 with sigma of 0.02
 C40-C41A \\sim C42-C41B
 with sigma of 0.04
 C40-C40A \\sim C42-C40B
 with sigma of 0.04
 C1-C13 \\sim C1-C13A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C14 \\sim C29 \\sim C17 \\sim C29A \\sim C17A \\sim C30 \\sim C30A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C14 \\sim C30 \\sim C29 \\sim C17 \\sim C30A \\sim C29A \\sim C17A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C32 \\sim C11 \\sim C37 \\sim C43 \\sim C37A \\sim C32A \\sim C43A \\sim C11A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C44 \\sim C23 \\sim C33 \\sim C21 \\sim C21A \\sim C23A \\sim C33A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C40 \\sim C13 \\sim C41A \\sim C40A \\sim C13A \\sim C41B \\sim C40B \\sim C42:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C27 \\sim C15 \\sim C20A \\sim C25A \\sim C7A \\sim C9A \\sim C19A \\sim C39A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C32A)=Sof(C43A)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(2)
 Sof(C32)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(2)
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(3)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(3)
 Sof(C13A)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C41B)=Sof(H41D)=
 Sof(H41E)=Sof(H41F)=Sof(C40B)=Sof(H40G)=Sof(H40H)=Sof(H40I)=1-FVAR(4)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C13)=Sof(C41A)=Sof(H41A)=Sof(H41B)=
 Sof(H41C)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C7A(H7A), C19A(H19A)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C9A(H9AA,H9AB)
6.c Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C11(H11A,H11B,H11C), C29(H29A,H29B,H29C), C17(H17A,H17B,
 H17C), C37(H37A,H37B,H37C), C43(H43A,H43B,H43C), C37A(H37D,H37E,H37F),
 C43A(H43D,H43E,H43F), C11A(H11D,H11E,H11F), C41A(H41A,H41B,H41C), C30A(H30D,
 H30E,H30F), C29A(H29D,H29E,H29F), C17A(H17D,H17E,H17F), C41B(H41D,H41E,H41F)
6.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C22(H22), C24(H24), C28(H28), C34(H34), C38(H38)
6.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C40(H40A,H40B,H40C), C23(H23A,H23B,H23C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C21(H21A,H21B,H21C),
 C21A(H21D,H21E,H21F), C23A(H23D,H23E,H23F), C33A(H33D,H33E,H33F), C40A(H40D,
 H40E,H40F), C42(H42A,H42B,H42C), C40B(H40G,H40H,H40I), C20A(H20A,H20B,H20C),
 C39A(H39A,H39B,H39C)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 78 electrons were 
found in a volume of 332Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C2H3N], 1[H2O] per Unit Cell 
which account for 76 electrons 
per unit cell.
;
_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 2.413
_oxdiff_exptl_absorpt_empirical_full_min 0.709
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.61862(2) 0.56676(9) 0.73096(4) 0.04648(18) Uani 1 1 d . . . . .
Ti1 Ti 0.53888(11) 0.65845(11) 0.4384(2) 0.0402(6) Uani 1 1 d . . . . .
Ti2 Ti 0.53976(11) 0.47695(12) 0.4401(2) 0.0408(6) Uani 1 1 d . . . . .
O1 O 0.5841(5) 0.6407(6) 0.3621(10) 0.058(3) Uani 1 1 d . . . . .
O4 O 0.6066(5) 0.3897(6) 0.5278(10) 0.057(3) Uani 1 1 d . . . . .
O6 O 0.5861(2) 0.5671(7) 0.5405(4) 0.0445(11) Uani 1 1 d . . . . .
O8 O 0.6461(4) 0.7048(7) 0.7035(9) 0.057(2) Uani 1 1 d . . . . .
O10 O 0.500000 0.6945(9) 0.500000 0.057(3) Uani 1 2 d S T P . .
O12 O 0.4901(5) 0.3957(7) 0.3091(9) 0.059(3) Uani 1 1 d . . . . .
O14 O 0.4868(2) 0.5676(7) 0.3559(5) 0.0460(12) Uani 1 1 d . . . . .
O7 O 0.4047(4) 0.6719(6) 0.1778(9) 0.057(3) Uani 1 1 d . . . . .
O2 O 0.4044(4) 0.4622(7) 0.1800(9) 0.062(3) Uani 1 1 d . . . . .
O9 O 0.4902(4) 0.7404(6) 0.3084(8) 0.054(2) Uani 1 1 d . . . . .
O5 O 0.6474(4) 0.4319(6) 0.7026(9) 0.057(2) Uani 1 1 d . . . . .
N1 N 0.7081(3) 0.5658(11) 0.9412(6) 0.0542(17) Uani 1 1 d . . . . .
C1 C 0.6468(6) 0.3856(10) 0.6337(15) 0.062(4) Uani 1 1 d D . . . .
N4 N 0.7327(3) 0.5709(10) 0.7872(6) 0.0501(16) Uani 1 1 d . . . . .
O11 O 0.500000 0.4422(9) 0.500000 0.059(4) Uani 1 2 d S T P . .
O3 O 0.6064(4) 0.7455(6) 0.5277(8) 0.051(2) Uani 1 1 d . . . . .
C4 C 0.6675(9) 0.9027(10) 0.6521(19) 0.085(6) Uani 1 1 d . . . . .
H4A H 0.635289 0.911147 0.572742 0.128 Uiso 1 1 calc R U . . .
H4B H 0.698689 0.946990 0.677717 0.128 Uiso 1 1 calc R U . . .
H4C H 0.649884 0.906275 0.695049 0.128 Uiso 1 1 calc R U . . .
C6 C 0.7815(3) 0.5682(12) 0.8971(7) 0.0512(19) Uani 1 1 d . . . . .
C8 C 0.4401(6) 0.7318(10) 0.2085(11) 0.052(3) Uani 1 1 d . . . . .
O13 O 0.5853(5) 0.4979(6) 0.3636(10) 0.056(2) Uani 1 1 d . . . . .
C10 C 0.7676(4) 0.5664(12) 0.9809(7) 0.0507(18) Uani 1 1 d . . . . .
C12 C 0.4443(7) 0.4038(10) 0.2139(15) 0.063(4) Uani 1 1 d D . . . .
C14 C 0.6234(4) 0.5696(13) 0.2717(8) 0.058(2) Uani 1 1 d D U . . .
C16 C 0.5962(4) 0.5718(12) 0.3387(8) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.8408(4) 0.5734(12) 0.9259(8) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.874031 0.570135 1.002288 0.065 Uiso 1 1 calc R U . . .
C22 C 0.8131(4) 0.5665(13) 1.0939(8) 0.062(2) Uani 1 1 d . . . . .
H22 H 0.854726 0.566426 1.119510 0.075 Uiso 1 1 calc R U . . .
C24 C 0.7375(6) 0.5669(18) 1.1289(9) 0.076(3) Uani 1 1 d . . . . .
H24 H 0.725706 0.567357 1.179002 0.091 Uiso 1 1 calc R U . . .
C26 C 0.6964(7) 0.8150(10) 0.6691(14) 0.066(4) Uani 1 1 d . . . . .
C28 C 0.6943(5) 0.5661(16) 1.0159(9) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.652469 0.565783 0.989066 0.082 Uiso 1 1 calc R U . . .
C30 C 0.6658(9) 0.4946(13) 0.303(2) 0.070(5) Uani 0.822(15) 1 d D U P A 1
H30A H 0.682230 0.495749 0.257923 0.106 Uiso 0.822(15) 1 calc R U P A 1
H30B H 0.699444 0.498223 0.382201 0.106 Uiso 0.822(15) 1 calc R U P A 1
H30C H 0.643299 0.441315 0.288835 0.106 Uiso 0.822(15) 1 calc R U P A 1
C32 C 0.4312(12) 0.3416(17) 0.120(2) 0.084(6) Uani 0.70(2) 1 d D U P B 1
C34 C 0.7436(4) 0.5785(10) 0.7099(8) 0.053(3) Uani 1 1 d . . . . .
H34 H 0.709735 0.578987 0.633846 0.064 Uiso 1 1 calc R U . . .
C36 C 0.8522(4) 0.5832(7) 0.8467(9) 0.051(3) Uani 1 1 d . . . . .
C38 C 0.7982(5) 0.5669(16) 1.1687(8) 0.068(3) Uani 1 1 d . . . . .
H38 H 0.829160 0.567113 1.246695 0.082 Uiso 1 1 calc R U . . .
C40 C 0.7509(16) 0.355(3) 0.702(4) 0.071(9) Uani 0.30(2) 1 d D U P C 1
H40A H 0.734949 0.390654 0.636110 0.106 Uiso 0.30(2) 1 calc R U P C 1
H40B H 0.776555 0.309494 0.703031 0.106 Uiso 0.30(2) 1 calc R U P C 1
H40C H 0.775200 0.389509 0.769604 0.106 Uiso 0.30(2) 1 calc R U P C 1
C44 C 0.4295(7) 0.8035(10) 0.1283(14) 0.069(4) Uani 1 1 d D U . . .
C11 C 0.4159(11) 0.3823(18) 0.017(2) 0.078(6) Uani 0.70(2) 1 d D U P B 1
H11A H 0.449778 0.418849 0.033478 0.117 Uiso 0.70(2) 1 calc R U P B 1
H11B H 0.408558 0.338336 -0.036850 0.117 Uiso 0.70(2) 1 calc R U P B 1
H11C H 0.379063 0.416990 -0.013780 0.117 Uiso 0.70(2) 1 calc R U P B 1
C23 C 0.3560(16) 0.821(3) 0.059(4) 0.093(13) Uani 0.46(3) 1 d D U P D 1
H23A H 0.333887 0.781065 -0.003073 0.139 Uiso 0.46(3) 1 calc R U P D 1
H23B H 0.347174 0.879966 0.030134 0.139 Uiso 0.46(3) 1 calc R U P D 1
H23C H 0.343056 0.814037 0.109106 0.139 Uiso 0.46(3) 1 calc R U P D 1
C3 C 0.6464(6) 0.7484(9) 0.6329(14) 0.057(4) Uani 1 1 d . . . . .
C13 C 0.6977(14) 0.314(2) 0.698(3) 0.069(8) Uani 0.30(2) 1 d D U P C 1
C27 C 0.8017(5) 0.5857(7) 0.7340(10) 0.057(3) Uani 1 1 d . U . . .
C29 C 0.5679(7) 0.563(2) 0.1498(12) 0.080(4) Uani 0.822(15) 1 d D U P A 1
H29A H 0.541014 0.611980 0.131256 0.120 Uiso 0.822(15) 1 calc R U P A 1
H29B H 0.581704 0.562098 0.100616 0.120 Uiso 0.822(15) 1 calc R U P A 1
H29C H 0.545603 0.510004 0.139617 0.120 Uiso 0.822(15) 1 calc R U P A 1
C15 C 0.9161(5) 0.5898(9) 0.8746(11) 0.069(3) Uani 1 1 d . U . . .
H15A H 0.938873 0.536559 0.911341 0.083 Uiso 1 1 calc R U . . .
H15B H 0.938048 0.637792 0.927105 0.083 Uiso 1 1 calc R U . . .
C31 C 0.7495(8) 0.8040(15) 0.7926(16) 0.088(6) Uani 1 1 d . . . . .
H31A H 0.777710 0.852233 0.816158 0.132 Uiso 1 1 calc R U . . .
H31B H 0.771054 0.750643 0.802076 0.132 Uiso 1 1 calc R U . . .
H31C H 0.733456 0.802295 0.838226 0.132 Uiso 1 1 calc R U . . .
C33 C 0.4556(15) 0.8948(17) 0.202(3) 0.064(7) Uani 0.46(3) 1 d D U P D 1
H33A H 0.433409 0.906889 0.235066 0.096 Uiso 0.46(3) 1 calc R U P D 1
H33B H 0.449517 0.941859 0.152172 0.096 Uiso 0.46(3) 1 calc R U P D 1
H33C H 0.499245 0.888993 0.261102 0.096 Uiso 0.46(3) 1 calc R U P D 1
C17 C 0.6571(9) 0.6534(12) 0.2902(19) 0.062(4) Uani 0.822(15) 1 d D U P A 1
H17A H 0.629061 0.701376 0.269655 0.094 Uiso 0.822(15) 1 calc R U P A 1
H17B H 0.691256 0.658271 0.368989 0.094 Uiso 0.822(15) 1 calc R U P A 1
H17C H 0.672688 0.654207 0.243857 0.094 Uiso 0.822(15) 1 calc R U P A 1
C35 C 0.7213(8) 0.8051(12) 0.5974(16) 0.077(5) Uani 1 1 d . . . . .
H35A H 0.688328 0.814806 0.518738 0.115 Uiso 1 1 calc R U . . .
H35B H 0.737633 0.747313 0.606503 0.115 Uiso 1 1 calc R U . . .
H35C H 0.753867 0.846964 0.621356 0.115 Uiso 1 1 calc R U . . .
C37 C 0.4904(13) 0.285(2) 0.170(3) 0.108(9) Uani 0.70(2) 1 d D U P B 1
H37A H 0.500438 0.258195 0.239100 0.162 Uiso 0.70(2) 1 calc R U P B 1
H37B H 0.483082 0.241333 0.116234 0.162 Uiso 0.70(2) 1 calc R U P B 1
H37C H 0.524400 0.321771 0.186586 0.162 Uiso 0.70(2) 1 calc R U P B 1
C21 C 0.4637(18) 0.791(2) 0.089(3) 0.092(9) Uani 0.46(3) 1 d D U P D 1
H21A H 0.506938 0.790609 0.151286 0.138 Uiso 0.46(3) 1 calc R U P D 1
H21B H 0.455993 0.836847 0.037019 0.138 Uiso 0.46(3) 1 calc R U P D 1
H21C H 0.452916 0.735842 0.050031 0.138 Uiso 0.46(3) 1 calc R U P D 1
C43 C 0.3795(13) 0.2839(17) 0.098(2) 0.089(7) Uani 0.70(2) 1 d D U P B 1
H43A H 0.391038 0.257370 0.168331 0.133 Uiso 0.70(2) 1 calc R U P B 1
H43B H 0.342448 0.317930 0.067624 0.133 Uiso 0.70(2) 1 calc R U P B 1
H43C H 0.371943 0.239276 0.044554 0.133 Uiso 0.70(2) 1 calc R U P B 1
C21A C 0.4747(17) 0.860(2) 0.159(3) 0.099(10) Uani 0.54(3) 1 d D U P D 2
H21D H 0.482225 0.894497 0.221004 0.148 Uiso 0.54(3) 1 calc R U P D 2
H21E H 0.462678 0.896989 0.095182 0.148 Uiso 0.54(3) 1 calc R U P D 2
H21F H 0.511938 0.828737 0.181364 0.148 Uiso 0.54(3) 1 calc R U P D 2
C23A C 0.4108(16) 0.752(2) 0.013(2) 0.070(7) Uani 0.54(3) 1 d D U P D 2
H23D H 0.445621 0.717812 0.028946 0.105 Uiso 0.54(3) 1 calc R U P D 2
H23E H 0.399489 0.793115 -0.045908 0.105 Uiso 0.54(3) 1 calc R U P D 2
H23F H 0.376105 0.713834 -0.011032 0.105 Uiso 0.54(3) 1 calc R U P D 2
C33A C 0.3645(15) 0.848(2) 0.089(3) 0.073(9) Uani 0.54(3) 1 d D U P D 2
H33D H 0.333388 0.803784 0.064087 0.109 Uiso 0.54(3) 1 calc R U P D 2
H33E H 0.351662 0.887696 0.027183 0.109 Uiso 0.54(3) 1 calc R U P D 2
H33F H 0.369693 0.879477 0.151684 0.109 Uiso 0.54(3) 1 calc R U P D 2
C37A C 0.491(2) 0.333(4) 0.129(5) 0.084(10) Uani 0.30(2) 1 d D U P B 2
H37D H 0.529833 0.331195 0.203534 0.126 Uiso 0.30(2) 1 calc R U P B 2
H37E H 0.490025 0.285232 0.084356 0.126 Uiso 0.30(2) 1 calc R U P B 2
H37F H 0.488814 0.387067 0.092536 0.126 Uiso 0.30(2) 1 calc R U P B 2
C32A C 0.436(2) 0.326(2) 0.139(3) 0.086(9) Uani 0.30(2) 1 d D U P B 2
C43A C 0.447(3) 0.242(3) 0.202(5) 0.094(12) Uani 0.30(2) 1 d D U P B 2
H43D H 0.487003 0.243894 0.273613 0.141 Uiso 0.30(2) 1 calc R U P B 2
H43E H 0.415205 0.233934 0.214812 0.141 Uiso 0.30(2) 1 calc R U P B 2
H43F H 0.445790 0.194525 0.157118 0.141 Uiso 0.30(2) 1 calc R U P B 2
C11A C 0.377(2) 0.329(4) 0.032(4) 0.091(11) Uani 0.30(2) 1 d D U P B 2
H11D H 0.372510 0.383506 -0.004099 0.136 Uiso 0.30(2) 1 calc R U P B 2
H11E H 0.375185 0.282140 -0.014903 0.136 Uiso 0.30(2) 1 calc R U P B 2
H11F H 0.344600 0.321549 0.042792 0.136 Uiso 0.30(2) 1 calc R U P B 2
C41A C 0.7157(19) 0.292(3) 0.809(3) 0.084(13) Uani 0.30(2) 1 d D U P C 1
H41A H 0.681045 0.266102 0.804752 0.126 Uiso 0.30(2) 1 calc R U P C 1
H41B H 0.749528 0.250948 0.842529 0.126 Uiso 0.30(2) 1 calc R U P C 1
H41C H 0.728786 0.343444 0.855403 0.126 Uiso 0.30(2) 1 calc R U P C 1
C40A C 0.676(3) 0.237(3) 0.620(5) 0.074(13) Uani 0.30(2) 1 d D U P C 1
H40D H 0.632512 0.226691 0.587159 0.111 Uiso 0.30(2) 1 calc R U P C 1
H40E H 0.699525 0.186388 0.662513 0.111 Uiso 0.30(2) 1 calc R U P C 1
H40F H 0.681388 0.248114 0.560659 0.111 Uiso 0.30(2) 1 calc R U P C 1
C30A C 0.6909(17) 0.580(6) 0.362(5) 0.076(11) Uani 0.178(15) 1 d D U P A 2
H30D H 0.713696 0.579100 0.328816 0.114 Uiso 0.178(15) 1 calc R U P A 2
H30E H 0.697949 0.633854 0.401495 0.114 Uiso 0.178(15) 1 calc R U P A 2
H30F H 0.704681 0.532267 0.415547 0.114 Uiso 0.178(15) 1 calc R U P A 2
C29A C 0.621(4) 0.480(3) 0.224(8) 0.072(11) Uani 0.178(15) 1 d D U P A 2
H29D H 0.578824 0.466449 0.163490 0.107 Uiso 0.178(15) 1 calc R U P A 2
H29E H 0.646248 0.480371 0.195203 0.107 Uiso 0.178(15) 1 calc R U P A 2
H29F H 0.636692 0.437400 0.283288 0.107 Uiso 0.178(15) 1 calc R U P A 2
C17A C 0.604(4) 0.642(4) 0.188(6) 0.074(12) Uani 0.178(15) 1 d D U P A 2
H17D H 0.560643 0.636887 0.127961 0.111 Uiso 0.178(15) 1 calc R U P A 2
H17E H 0.612071 0.697097 0.225326 0.111 Uiso 0.178(15) 1 calc R U P A 2
H17F H 0.627738 0.638383 0.155457 0.111 Uiso 0.178(15) 1 calc R U P A 2
C13A C 0.6979(9) 0.3200(13) 0.658(2) 0.066(5) Uani 0.70(2) 1 d D U P C 2
C42 C 0.7204(11) 0.3417(15) 0.587(2) 0.069(6) Uani 0.70(2) 1 d D U P C 2
H42A H 0.751575 0.300279 0.601352 0.103 Uiso 0.70(2) 1 calc R U P C 2
H42B H 0.738076 0.399223 0.605802 0.103 Uiso 0.70(2) 1 calc R U P C 2
H42C H 0.686215 0.339645 0.508142 0.103 Uiso 0.70(2) 1 calc R U P C 2
C41B C 0.7471(11) 0.3274(18) 0.776(2) 0.084(7) Uani 0.70(2) 1 d D U P C 2
H41D H 0.731720 0.313193 0.820935 0.125 Uiso 0.70(2) 1 calc R U P C 2
H41E H 0.780000 0.287977 0.794275 0.125 Uiso 0.70(2) 1 calc R U P C 2
H41F H 0.762660 0.386094 0.792429 0.125 Uiso 0.70(2) 1 calc R U P C 2
C40B C 0.6677(13) 0.2319(14) 0.626(3) 0.065(6) Uani 0.70(2) 1 d D U P C 2
H40G H 0.643820 0.224494 0.657144 0.098 Uiso 0.70(2) 1 calc R U P C 2
H40H H 0.699199 0.187553 0.656108 0.098 Uiso 0.70(2) 1 calc R U P C 2
H40I H 0.640699 0.227080 0.544704 0.098 Uiso 0.70(2) 1 calc R U P C 2
C20A C 0.8719(10) 0.4485(17) 0.713(3) 0.117(7) Uani 1 1 d . U . . .
H20A H 0.910887 0.422865 0.736459 0.175 Uiso 1 1 calc R U . . .
H20B H 0.838300 0.415206 0.651819 0.175 Uiso 1 1 calc R U . . .
H20C H 0.868467 0.448525 0.776471 0.175 Uiso 1 1 calc R U . . .
C25A C 0.8688(6) 0.5402(10) 0.6747(13) 0.080(3) Uani 1 1 d . U . . .
C7A C 0.9131(6) 0.6045(10) 0.7689(13) 0.076(3) Uani 1 1 d . U . . .
H7A H 0.953184 0.613277 0.780044 0.092 Uiso 1 1 calc R U . . .
C9A C 0.8633(7) 0.6746(12) 0.6970(16) 0.074(4) Uani 1 1 d . U . . .
H9AA H 0.858330 0.717102 0.741271 0.089 Uiso 1 1 calc R U . . .
H9AB H 0.867150 0.702488 0.640693 0.089 Uiso 1 1 calc R U . . .
C19A C 0.8166(6) 0.6005(9) 0.6508(12) 0.071(3) Uani 1 1 d . U . . .
H19A H 0.781078 0.605511 0.570992 0.086 Uiso 1 1 calc R U . . .
C39A C 0.8777(8) 0.5407(15) 0.5795(15) 0.111(7) Uani 1 1 d . U . . .
H39A H 0.898993 0.488513 0.583141 0.167 Uiso 1 1 calc R U . . .
H39B H 0.902078 0.590647 0.587610 0.167 Uiso 1 1 calc R U . . .
H39C H 0.837885 0.543417 0.507459 0.167 Uiso 1 1 calc R U . . .
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'
Ti Ti 0.2191 1.8069 '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
Ti1 Eu1 Ti1 54.47(7) 2_656 . ?
Ti1 Eu1 Ti2 44.61(3) 2_656 2_656 ?
Ti1 Eu1 Ti2 73.03(5) 2_656 . ?
Ti2 Eu1 Ti1 72.62(5) 2_656 . ?
Ti2 Eu1 Ti1 44.06(3) . . ?
Ti2 Eu1 Ti2 54.63(7) 2_656 . ?
O6 Eu1 Ti1 73.16(16) . 2_656 ?
O6 Eu1 Ti1 25.2(2) . . ?
O6 Eu1 Ti2 25.1(2) . . ?
O6 Eu1 Ti2 73.02(16) . 2_656 ?
O6 Eu1 O7 127.2(3) . 2_656 ?
O6 Eu1 N1 148.2(2) . . ?
O6 Eu1 N4 86.8(2) . . ?
O8 Eu1 Ti1 59.8(3) . . ?
O8 Eu1 Ti1 83.1(2) . 2_656 ?
O8 Eu1 Ti2 100.0(3) . . ?
O8 Eu1 Ti2 124.5(2) . 2_656 ?
O8 Eu1 O6 75.1(4) . . ?
O8 Eu1 O7 71.3(4) . 2_656 ?
O8 Eu1 N1 92.3(4) . . ?
O8 Eu1 N4 67.7(4) . . ?
O14 Eu1 Ti1 70.38(18) 2_656 . ?
O14 Eu1 Ti1 24.1(3) 2_656 2_656 ?
O14 Eu1 Ti2 24.3(3) 2_656 2_656 ?
O14 Eu1 Ti2 70.74(17) 2_656 . ?
O14 Eu1 O6 81.32(18) 2_656 . ?
O14 Eu1 O8 107.2(4) 2_656 . ?
O14 Eu1 O7 71.5(3) 2_656 2_656 ?
O14 Eu1 O2 71.9(3) 2_656 2_656 ?
O14 Eu1 O5 108.8(4) 2_656 . ?
O14 Eu1 N1 130.4(2) 2_656 . ?
O14 Eu1 N4 168.0(2) 2_656 . ?
O7 Eu1 Ti1 102.1(3) 2_656 . ?
O7 Eu1 Ti1 63.5(2) 2_656 2_656 ?
O7 Eu1 Ti2 94.1(2) 2_656 2_656 ?
O7 Eu1 Ti2 136.3(2) 2_656 . ?
O7 Eu1 N1 72.8(4) 2_656 . ?
O7 Eu1 N4 115.3(4) 2_656 . ?
O2 Eu1 Ti1 136.1(2) 2_656 . ?
O2 Eu1 Ti1 94.5(2) 2_656 2_656 ?
O2 Eu1 Ti2 102.0(3) 2_656 . ?
O2 Eu1 Ti2 63.8(2) 2_656 2_656 ?
O2 Eu1 O6 127.1(4) 2_656 . ?
O2 Eu1 O8 156.1(4) 2_656 . ?
O2 Eu1 O7 86.3(2) 2_656 2_656 ?
O2 Eu1 N1 72.6(4) 2_656 . ?
O2 Eu1 N4 117.3(4) 2_656 . ?
O5 Eu1 Ti1 125.7(2) . 2_656 ?
O5 Eu1 Ti1 99.7(3) . . ?
O5 Eu1 Ti2 84.6(2) . 2_656 ?
O5 Eu1 Ti2 59.8(3) . . ?
O5 Eu1 O6 74.6(4) . . ?
O5 Eu1 O8 128.0(2) . . ?
O5 Eu1 O7 156.7(4) . 2_656 ?
O5 Eu1 O2 72.3(4) . 2_656 ?
O5 Eu1 N1 91.8(4) . . ?
O5 Eu1 N4 69.2(4) . . ?
N1 Eu1 Ti1 135.2(2) . 2_656 ?
N1 Eu1 Ti1 151.2(3) . . ?
N1 Eu1 Ti2 135.2(2) . 2_656 ?
N1 Eu1 Ti2 150.8(3) . . ?
N1 Eu1 N4 61.4(2) . . ?
N4 Eu1 Ti1 98.1(2) . . ?
N4 Eu1 Ti1 148.2(3) . 2_656 ?
N4 Eu1 Ti2 98.98(19) . . ?
N4 Eu1 Ti2 150.6(3) . 2_656 ?
Eu1 Ti1 Eu1 106.94(6) 2_656 . ?
Ti2 Ti1 Eu1 67.42(10) . . ?
Ti2 Ti1 Eu1 67.82(9) . 2_656 ?
O1 Ti1 Eu1 115.5(3) . . ?
O1 Ti1 Eu1 112.0(3) . 2_656 ?
O1 Ti1 Ti2 82.4(3) . . ?
O6 Ti1 Eu1 31.9(2) . . ?
O6 Ti1 Eu1 102.5(2) . 2_656 ?
O6 Ti1 Ti2 41.6(3) . . ?
O6 Ti1 O1 89.6(4) . . ?
O6 Ti1 O9 168.4(4) . . ?
O6 Ti1 O3 93.1(4) . . ?
O10 Ti1 Eu1 70.7(2) . . ?
O10 Ti1 Eu1 72.4(2) . 2_656 ?
O10 Ti1 Ti2 108.1(5) . . ?
O10 Ti1 O1 169.5(5) . . ?
O10 Ti1 O6 98.8(4) . . ?
O10 Ti1 O14 97.4(4) . . ?
O10 Ti1 O9 91.5(4) . . ?
O10 Ti1 O3 91.4(4) . . ?
O14 Ti1 Eu1 99.7(3) . . ?
O14 Ti1 Eu1 30.7(2) . 2_656 ?
O14 Ti1 Ti2 40.9(3) . . ?
O14 Ti1 O1 90.0(4) . . ?
O14 Ti1 O6 81.4(4) . . ?
O14 Ti1 O9 92.1(4) . . ?
O14 Ti1 O3 170.2(4) . . ?
O9 Ti1 Eu1 159.7(3) . . ?
O9 Ti1 Eu1 75.5(3) . 2_656 ?
O9 Ti1 Ti2 129.7(3) . . ?
O9 Ti1 O1 80.8(4) . . ?
O9 Ti1 O3 92.0(4) . . ?
O3 Ti1 Eu1 79.1(3) . . ?
O3 Ti1 Eu1 158.9(3) . 2_656 ?
O3 Ti1 Ti2 131.7(3) . . ?
O3 Ti1 O1 81.8(4) . . ?
Eu1 Ti2 Eu1 107.41(6) 2_656 . ?
Ti1 Ti2 Eu1 68.53(10) . . ?
Ti1 Ti2 Eu1 67.57(9) . 2_656 ?
O4 Ti2 Eu1 158.2(3) . 2_656 ?
O4 Ti2 Eu1 79.5(3) . . ?
O4 Ti2 Ti1 133.0(3) . . ?
O4 Ti2 O12 92.1(4) . . ?
O4 Ti2 O13 82.5(4) . . ?
O6 Ti2 Eu1 103.0(2) . 2_656 ?
O6 Ti2 Eu1 32.4(2) . . ?
O6 Ti2 Ti1 42.4(3) . . ?
O6 Ti2 O4 93.7(4) . . ?
O6 Ti2 O12 168.2(4) . . ?
O6 Ti2 O13 88.6(4) . . ?
O12 Ti2 Eu1 159.4(3) . . ?
O12 Ti2 Eu1 74.2(3) . 2_656 ?
O12 Ti2 Ti1 128.3(3) . . ?
O12 Ti2 O13 82.0(4) . . ?
O14 Ti2 Eu1 30.7(2) . 2_656 ?
O14 Ti2 Eu1 100.5(3) . . ?
O14 Ti2 Ti1 40.6(3) . . ?
O14 Ti2 O4 170.6(4) . . ?
O14 Ti2 O6 81.8(4) . . ?
O14 Ti2 O12 90.9(4) . . ?
O14 Ti2 O13 89.0(4) . . ?
O11 Ti2 Eu1 71.4(2) . 2_656 ?
O11 Ti2 Eu1 70.6(2) . . ?
O11 Ti2 Ti1 107.5(4) . . ?
O11 Ti2 O4 92.4(4) . . ?
O11 Ti2 O6 98.8(4) . . ?
O11 Ti2 O12 91.2(4) . . ?
O11 Ti2 O14 96.4(4) . . ?
O11 Ti2 O13 171.3(5) . . ?
O13 Ti2 Eu1 111.5(3) . 2_656 ?
O13 Ti2 Eu1 115.1(3) . . ?
O13 Ti2 Ti1 81.0(3) . . ?
C16 O1 Ti1 126.4(9) . . ?
C1 O4 Ti2 128.6(10) . . ?
Ti1 O6 Eu1 122.9(4) . . ?
Ti2 O6 Eu1 122.6(4) . . ?
Ti2 O6 Ti1 96.0(2) . . ?
C3 O8 Eu1 141.8(10) . . ?
Ti1 O10 Ti1 143.8(9) 2_656 . ?
C12 O12 Ti2 133.9(10) . . ?
Ti1 O14 Eu1 125.1(5) . 2_656 ?
Ti1 O14 Ti2 98.5(2) . . ?
Ti2 O14 Eu1 125.0(5) . 2_656 ?
C8 O7 Eu1 135.3(10) . 2_656 ?
C12 O2 Eu1 134.8(11) . 2_656 ?
C8 O9 Ti1 132.7(9) . . ?
C1 O5 Eu1 144.6(10) . . ?
C10 N1 Eu1 124.7(6) . . ?
C28 N1 Eu1 117.9(6) . . ?
C28 N1 C10 117.4(8) . . ?
O4 C1 C13 126(2) . . ?
O4 C1 C13A 109.0(17) . . ?
O5 C1 O4 124.4(13) . . ?
O5 C1 C13 109(2) . . ?
O5 C1 C13A 126.3(16) . . ?
C6 N4 Eu1 120.7(5) . . ?
C34 N4 Eu1 120.9(6) . . ?
C34 N4 C6 118.4(7) . . ?
Ti2 O11 Ti2 145.0(8) 2_656 . ?
C3 O3 Ti1 128.5(9) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C26 C4 H4A 109.5 . . ?
C26 C4 H4B 109.5 . . ?
C26 C4 H4C 109.5 . . ?
N4 C6 C10 116.8(7) . . ?
N4 C6 C18 120.3(8) . . ?
C18 C6 C10 122.7(8) . . ?
O7 C8 O9 125.0(13) . . ?
O7 C8 C44 121.3(12) . . ?
O9 C8 C44 113.7(13) . . ?
C16 O13 Ti2 125.6(8) . . ?
N1 C10 C6 116.4(7) . . ?
N1 C10 C22 122.0(9) . . ?
C22 C10 C6 121.7(8) . . ?
O12 C12 O2 126.0(15) . . ?
O12 C12 C32 120.8(15) . . ?
O12 C12 C32A 111(2) . . ?
O2 C12 C32 113.2(16) . . ?
O2 C12 C32A 122(2) . . ?
C16 C14 C29 104.4(8) . . ?
C16 C14 C17 108.7(14) . . ?
C16 C14 C29A 114(3) . . ?
C16 C14 C17A 116(4) . . ?
C30 C14 C16 112.2(14) . . ?
C30 C14 C29 110.8(18) . . ?
C30 C14 C17 110.4(10) . . ?
C17 C14 C29 110.2(17) . . ?
C30A C14 C16 102(3) . . ?
C30A C14 C29A 102(5) . . ?
C30A C14 C17A 108(5) . . ?
C17A C14 C29A 113(5) . . ?
O1 C16 O13 124.5(8) . . ?
O1 C16 C14 120.0(14) . . ?
O13 C16 C14 115.5(15) . . ?
C6 C18 H18 119.2 . . ?
C36 C18 C6 121.5(9) . . ?
C36 C18 H18 119.2 . . ?
C10 C22 H22 120.1 . . ?
C38 C22 C10 119.8(9) . . ?
C38 C22 H22 120.1 . . ?
C28 C24 H24 120.6 . . ?
C28 C24 C38 118.9(10) . . ?
C38 C24 H24 120.6 . . ?
C4 C26 C3 107.2(13) . . ?
C4 C26 C31 109.4(16) . . ?
C4 C26 C35 110.9(15) . . ?
C3 C26 C31 111.4(14) . . ?
C3 C26 C35 109.3(14) . . ?
C31 C26 C35 108.6(14) . . ?
N1 C28 C24 123.2(10) . . ?
N1 C28 H28 118.4 . . ?
C24 C28 H28 118.4 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C32 C37 106.2(17) . . ?
C11 C32 C12 115(2) . . ?
C11 C32 C37 110(3) . . ?
C11 C32 C43 111(2) . . ?
C43 C32 C12 106(2) . . ?
C43 C32 C37 108(3) . . ?
N4 C34 H34 118.2 . . ?
N4 C34 C27 123.7(9) . . ?
C27 C34 H34 118.2 . . ?
C18 C36 C27 117.6(8) . . ?
C18 C36 C15 123.2(9) . . ?
C27 C36 C15 119.3(10) . . ?
C22 C38 C24 118.7(10) . . ?
C22 C38 H38 120.7 . . ?
C24 C38 H38 120.7 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C13 C40 H40A 109.5 . . ?
C13 C40 H40B 109.5 . . ?
C13 C40 H40C 109.5 . . ?
C8 C44 C23 103(2) . . ?
C8 C44 C33 107.9(16) . . ?
C8 C44 C23A 103.6(16) . . ?
C8 C44 C33A 105.8(19) . . ?
C23 C44 C33 99(2) . . ?
C21 C44 C8 110(2) . . ?
C21 C44 C23 129(3) . . ?
C21 C44 C33 105(2) . . ?
C21A C44 C8 119.5(19) . . ?
C21A C44 C23A 110(3) . . ?
C21A C44 C33A 114(3) . . ?
C33A C44 C23A 102.0(19) . . ?
C32 C11 H11A 109.5 . . ?
C32 C11 H11B 109.5 . . ?
C32 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C44 C23 H23A 109.5 . . ?
C44 C23 H23B 109.5 . . ?
C44 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C3 O3 125.6(13) . . ?
O8 C3 C26 120.6(14) . . ?
O3 C3 C26 113.8(14) . . ?
C40 C13 C1 101(2) . . ?
C40 C13 C40A 108(4) . . ?
C41A C13 C1 117(3) . . ?
C41A C13 C40 111(3) . . ?
C41A C13 C40A 113(3) . . ?
C40A C13 C1 106(3) . . ?
C34 C27 C36 118.5(10) . . ?
C34 C27 C19A 126.1(10) . . ?
C36 C27 C19A 115.4(10) . . ?
C14 C29 H29A 109.5 . . ?
C14 C29 H29B 109.5 . . ?
C14 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C15 H15A 109.6 . . ?
C36 C15 H15B 109.6 . . ?
C36 C15 C7A 110.1(10) . . ?
H15A C15 H15B 108.2 . . ?
C7A C15 H15A 109.6 . . ?
C7A C15 H15B 109.6 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C44 C33 H33A 109.5 . . ?
C44 C33 H33B 109.5 . . ?
C44 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C35 H35A 109.5 . . ?
C26 C35 H35B 109.5 . . ?
C26 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C44 C21 H21A 109.5 . . ?
C44 C21 H21B 109.5 . . ?
C44 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C43 H43A 109.5 . . ?
C32 C43 H43B 109.5 . . ?
C32 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C21A H21D 109.5 . . ?
C44 C21A H21E 109.5 . . ?
C44 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C44 C23A H23D 109.5 . . ?
C44 C23A H23E 109.5 . . ?
C44 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C44 C33A H33D 109.5 . . ?
C44 C33A H33E 109.5 . . ?
C44 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C32A C37A H37D 109.5 . . ?
C32A C37A H37E 109.5 . . ?
C32A C37A H37F 109.5 . . ?
C12 C32A C37A 104(3) . . ?
C43A C32A C12 111(3) . . ?
C43A C32A C37A 104(4) . . ?
C11A C32A C12 112(3) . . ?
C11A C32A C37A 113(4) . . ?
C11A C32A C43A 113(3) . . ?
C32A C43A H43D 109.5 . . ?
C32A C43A H43E 109.5 . . ?
C32A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C32A C11A H11D 109.5 . . ?
C32A C11A H11E 109.5 . . ?
C32A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C13 C41A H41A 109.5 . . ?
C13 C41A H41B 109.5 . . ?
C13 C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C13 C40A H40D 109.5 . . ?
C13 C40A H40E 109.5 . . ?
C13 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C14 C30A H30D 109.5 . . ?
C14 C30A H30E 109.5 . . ?
C14 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C14 C29A H29D 109.5 . . ?
C14 C29A H29E 109.5 . . ?
C14 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C42 C13A C1 109.4(16) . . ?
C42 C13A C40B 110(2) . . ?
C41B C13A C1 107.2(19) . . ?
C41B C13A C42 111(2) . . ?
C41B C13A C40B 113(2) . . ?
C40B C13A C1 106.3(16) . . ?
C13A C42 H42A 109.5 . . ?
C13A C42 H42B 109.5 . . ?
C13A C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13A C41B H41D 109.5 . . ?
C13A C41B H41E 109.5 . . ?
C13A C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C13A C40B H40G 109.5 . . ?
C13A C40B H40H 109.5 . . ?
C13A C40B H40I 109.5 . . ?
H40G C40B H40H 109.5 . . ?
H40G C40B H40I 109.5 . . ?
H40H C40B H40I 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C25A C20A H20A 109.5 . . ?
C25A C20A H20B 109.5 . . ?
C25A C20A H20C 109.5 . . ?
C20A C25A C7A 115.3(16) . . ?
C20A C25A C19A 120.5(13) . . ?
C20A C25A C39A 109.6(16) . . ?
C19A C25A C7A 86.3(11) . . ?
C39A C25A C7A 111.1(13) . . ?
C39A C25A C19A 112.3(13) . . ?
C15 C7A C25A 111.7(11) . . ?
C15 C7A H7A 115.6 . . ?
C15 C7A C9A 108.4(12) . . ?
C25A C7A H7A 115.6 . . ?
C25A C7A C9A 86.4(11) . . ?
C9A C7A H7A 115.6 . . ?
C7A C9A H9AA 114.3 . . ?
C7A C9A H9AB 114.3 . . ?
H9AA C9A H9AB 111.4 . . ?
C19A C9A C7A 86.1(12) . . ?
C19A C9A H9AA 114.3 . . ?
C19A C9A H9AB 114.3 . . ?
C27 C19A C25A 110.4(11) . . ?
C27 C19A C9A 106.6(12) . . ?
C27 C19A H19A 116.1 . . ?
C25A C19A H19A 116.1 . . ?
C9A C19A C25A 87.8(11) . . ?
C9A C19A H19A 116.1 . . ?
C25A C39A H39A 109.5 . . ?
C25A C39A H39B 109.5 . . ?
C25A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
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 Ti1 3.739(2) 2_656 ?
Eu1 Ti1 3.802(3) . ?
Eu1 Ti2 3.773(3) . ?
Eu1 Ti2 3.746(3) 2_656 ?
Eu1 O6 2.396(5) . ?
Eu1 O8 2.390(10) . ?
Eu1 O14 2.337(5) 2_656 ?
Eu1 O7 2.418(10) 2_656 ?
Eu1 O2 2.384(10) 2_656 ?
Eu1 O5 2.363(10) . ?
Eu1 N1 2.596(7) . ?
Eu1 N4 2.671(7) . ?
Ti1 Ti2 2.8412(18) . ?
Ti1 O1 2.086(10) . ?
Ti1 O6 1.925(9) . ?
Ti1 O10 1.816(5) . ?
Ti1 O14 1.869(10) . ?
Ti1 O9 2.029(10) . ?
Ti1 O3 2.030(9) . ?
Ti2 O4 2.018(10) . ?
Ti2 O6 1.897(10) . ?
Ti2 O12 2.034(11) . ?
Ti2 O14 1.880(10) . ?
Ti2 O11 1.809(5) . ?
Ti2 O13 2.103(10) . ?
O1 C16 1.23(2) . ?
O4 C1 1.28(2) . ?
O8 C3 1.24(2) . ?
O12 C12 1.224(19) . ?
O7 C8 1.220(18) . ?
O2 C12 1.270(19) . ?
O9 C8 1.305(16) . ?
O5 C1 1.24(2) . ?
N1 C10 1.346(11) . ?
N1 C28 1.341(12) . ?
C1 C13 1.59(3) . ?
C1 C13A 1.58(2) . ?
N4 C6 1.373(11) . ?
N4 C34 1.325(13) . ?
O3 C3 1.275(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C26 1.52(2) . ?
C6 C10 1.474(13) . ?
C6 C18 1.390(12) . ?
C8 C44 1.53(2) . ?
O13 C16 1.297(19) . ?
C10 C22 1.381(13) . ?
C12 C32 1.56(3) . ?
C12 C32A 1.56(3) . ?
C14 C16 1.521(12) . ?
C14 C30 1.51(3) . ?
C14 C29 1.536(17) . ?
C14 C17 1.52(2) . ?
C14 C30A 1.52(3) . ?
C14 C29A 1.55(3) . ?
C14 C17A 1.53(4) . ?
C18 H18 0.9500 . ?
C18 C36 1.368(15) . ?
C22 H22 0.9500 . ?
C22 C38 1.364(15) . ?
C24 H24 0.9500 . ?
C24 C28 1.370(15) . ?
C24 C38 1.379(16) . ?
C26 C3 1.53(2) . ?
C26 C31 1.54(2) . ?
C26 C35 1.54(3) . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C11 1.45(4) . ?
C32 C37 1.58(3) . ?
C32 C43 1.53(4) . ?
C34 H34 0.9500 . ?
C34 C27 1.388(13) . ?
C36 C27 1.410(15) . ?
C36 C15 1.517(13) . ?
C38 H38 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C13 1.53(3) . ?
C44 C23 1.64(4) . ?
C44 C33 1.68(3) . ?
C44 C21 1.35(3) . ?
C44 C21A 1.35(3) . ?
C44 C23A 1.67(3) . ?
C44 C33A 1.64(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 C41A 1.45(4) . ?
C13 C40A 1.53(3) . ?
C27 C19A 1.503(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C7A 1.52(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C37A C32A 1.59(4) . ?
C32A C43A 1.53(4) . ?
C32A C11A 1.45(4) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C13A C42 1.51(3) . ?
C13A C41B 1.45(4) . ?
C13A C40B 1.53(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C40B H40G 0.9800 . ?
C40B H40H 0.9800 . ?
C40B H40I 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C25A 1.53(3) . ?
C25A C7A 1.56(2) . ?
C25A C19A 1.550(18) . ?
C25A C39A 1.55(2) . ?
C7A H7A 1.0000 . ?
C7A C9A 1.57(2) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C19A 1.55(2) . ?
C19A H19A 1.0000 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 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 Ti1 O10 Ti1 58.18(12) 2_656 . . 2_656 ?
Eu1 Ti1 O10 Ti1 -57.61(13) . . . 2_656 ?
Eu1 Ti1 O14 Eu1 106.9(4) . . . 2_656 ?
Eu1 Ti1 O14 Ti2 -37.6(2) . . . . ?
Eu1 Ti1 O14 Ti2 -144.6(5) 2_656 . . . ?
Eu1 Ti2 O6 Eu1 102.2(3) 2_656 . . . ?
Eu1 Ti2 O6 Ti1 -135.7(4) . . . . ?
Eu1 Ti2 O6 Ti1 -33.6(2) 2_656 . . . ?
Eu1 Ti2 O14 Eu1 -106.6(4) . . . 2_656 ?
Eu1 Ti2 O14 Ti1 144.6(5) 2_656 . . . ?
Eu1 Ti2 O14 Ti1 38.1(2) . . . . ?
Eu1 Ti2 O11 Ti2 -58.59(12) 2_656 . . 2_656 ?
Eu1 Ti2 O11 Ti2 58.35(13) . . . 2_656 ?
Eu1 O8 C3 O3 35(2) . . . . ?
Eu1 O8 C3 C26 -147.8(12) . . . . ?
Eu1 O7 C8 O9 23(2) 2_656 . . . ?
Eu1 O7 C8 C44 -159.5(11) 2_656 . . . ?
Eu1 O2 C12 O12 -13(3) 2_656 . . . ?
Eu1 O2 C12 C32 169.0(16) 2_656 . . . ?
Eu1 O2 C12 C32A 159(2) 2_656 . . . ?
Eu1 O5 C1 O4 -27(3) . . . . ?
Eu1 O5 C1 C13 160.0(18) . . . . ?
Eu1 O5 C1 C13A 145.6(14) . . . . ?
Eu1 N1 C10 C6 0(2) . . . . ?
Eu1 N1 C10 C22 179.4(14) . . . . ?
Eu1 N1 C28 C24 -179(2) . . . . ?
Eu1 N4 C6 C10 -2(2) . . . . ?
Eu1 N4 C6 C18 -177.8(13) . . . . ?
Eu1 N4 C34 C27 176.3(11) . . . . ?
Ti1 Ti2 O6 Eu1 135.7(4) . . . . ?
Ti1 Ti2 O14 Eu1 -144.6(5) . . . 2_656 ?
Ti1 Ti2 O11 Ti2 -0.48(10) . . . 2_656 ?
Ti1 O1 C16 O13 -3.9(15) . . . . ?
Ti1 O1 C16 C14 173.4(8) . . . . ?
Ti1 O9 C8 O7 14(2) . . . . ?
Ti1 O9 C8 C44 -164.3(10) . . . . ?
Ti1 O3 C3 O8 -11(2) . . . . ?
Ti1 O3 C3 C26 170.8(10) . . . . ?
Ti2 Ti1 O10 Ti1 -0.48(10) . . . 2_656 ?
Ti2 Ti1 O14 Eu1 144.6(5) . . . 2_656 ?
Ti2 O4 C1 O5 8(2) . . . . ?
Ti2 O4 C1 C13 179(2) . . . . ?
Ti2 O4 C1 C13A -166.5(10) . . . . ?
Ti2 O12 C12 O2 -22(3) . . . . ?
Ti2 O12 C12 C32 155.9(18) . . . . ?
Ti2 O12 C12 C32A 165(2) . . . . ?
Ti2 O13 C16 O1 4.2(14) . . . . ?
Ti2 O13 C16 C14 -173.3(7) . . . . ?
O1 Ti1 O10 Ti1 175(2) . . . 2_656 ?
O1 Ti1 O14 Eu1 -137.2(5) . . . 2_656 ?
O1 Ti1 O14 Ti2 78.3(4) . . . . ?
O4 Ti2 O6 Eu1 -63.7(5) . . . . ?
O4 Ti2 O6 Ti1 160.6(4) . . . . ?
O4 Ti2 O11 Ti2 136.3(3) . . . 2_656 ?
O4 C1 C13 C40 92(3) . . . . ?
O4 C1 C13 C41A -147(3) . . . . ?
O4 C1 C13 C40A -20(4) . . . . ?
O4 C1 C13A C42 51(2) . . . . ?
O4 C1 C13A C41B 170.9(18) . . . . ?
O4 C1 C13A C40B -68(2) . . . . ?
O6 Ti1 O10 Ti1 -42.3(3) . . . 2_656 ?
O6 Ti1 O14 Eu1 133.2(4) . . . 2_656 ?
O6 Ti1 O14 Ti2 -11.3(2) . . . . ?
O6 Ti2 O14 Eu1 -133.2(4) . . . 2_656 ?
O6 Ti2 O14 Ti1 11.5(2) . . . . ?
O6 Ti2 O11 Ti2 42.2(3) . . . 2_656 ?
O10 Ti1 O14 Eu1 35.4(5) . . . 2_656 ?
O10 Ti1 O14 Ti2 -109.1(4) . . . . ?
O12 Ti2 O6 Eu1 177.0(17) . . . . ?
O12 Ti2 O6 Ti1 41.3(19) . . . . ?
O12 Ti2 O14 Eu1 56.2(5) . . . 2_656 ?
O12 Ti2 O14 Ti1 -159.2(4) . . . . ?
O12 Ti2 O11 Ti2 -131.5(3) . . . 2_656 ?
O12 C12 C32 C11 -131(2) . . . . ?
O12 C12 C32 C37 -9(4) . . . . ?
O12 C12 C32 C43 106(2) . . . . ?
O12 C12 C32A C37A -67(4) . . . . ?
O12 C12 C32A C43A 45(3) . . . . ?
O12 C12 C32A C11A 171(3) . . . . ?
O14 Ti1 O10 Ti1 40.1(3) . . . 2_656 ?
O14 Ti2 O6 Eu1 124.7(4) . . . . ?
O14 Ti2 O6 Ti1 -11.1(2) . . . . ?
O14 Ti2 O11 Ti2 -40.5(3) . . . 2_656 ?
O7 C8 C44 C23 42(3) . . . . ?
O7 C8 C44 C33 146.7(18) . . . . ?
O7 C8 C44 C21 -99(2) . . . . ?
O7 C8 C44 C21A -168(3) . . . . ?
O7 C8 C44 C23A -45(2) . . . . ?
O7 C8 C44 C33A 62(2) . . . . ?
O2 C12 C32 C11 47(3) . . . . ?
O2 C12 C32 C37 169(2) . . . . ?
O2 C12 C32 C43 -76(2) . . . . ?
O2 C12 C32A C37A 120(3) . . . . ?
O2 C12 C32A C43A -129(3) . . . . ?
O2 C12 C32A C11A -2(4) . . . . ?
O9 Ti1 O10 Ti1 132.4(3) . . . 2_656 ?
O9 Ti1 O14 Eu1 -56.4(5) . . . 2_656 ?
O9 Ti1 O14 Ti2 159.1(4) . . . . ?
O9 C8 C44 C23 -140(2) . . . . ?
O9 C8 C44 C33 -35(2) . . . . ?
O9 C8 C44 C21 79(3) . . . . ?
O9 C8 C44 C21A 10(4) . . . . ?
O9 C8 C44 C23A 133.0(17) . . . . ?
O9 C8 C44 C33A -120.0(17) . . . . ?
O5 C1 C13 C40 -96(3) . . . . ?
O5 C1 C13 C41A 25(3) . . . . ?
O5 C1 C13 C40A 152(3) . . . . ?
O5 C1 C13A C42 -123(2) . . . . ?
O5 C1 C13A C41B -3(3) . . . . ?
O5 C1 C13A C40B 119(2) . . . . ?
N1 C10 C22 C38 -1(3) . . . . ?
N4 C6 C10 N1 1(3) . . . . ?
N4 C6 C10 C22 -177.8(16) . . . . ?
N4 C6 C18 C36 1(3) . . . . ?
N4 C34 C27 C36 1(2) . . . . ?
N4 C34 C27 C19A -175.5(15) . . . . ?
O11 Ti2 O6 Eu1 29.4(5) . . . . ?
O11 Ti2 O6 Ti1 -106.4(4) . . . . ?
O11 Ti2 O14 Eu1 -35.1(5) . . . 2_656 ?
O11 Ti2 O14 Ti1 109.5(4) . . . . ?
O3 Ti1 O10 Ti1 -135.6(3) . . . 2_656 ?
C4 C26 C3 O8 -106.5(17) . . . . ?
C4 C26 C3 O3 71.4(18) . . . . ?
C6 N4 C34 C27 -1(3) . . . . ?
C6 C10 C22 C38 178(2) . . . . ?
C6 C18 C36 C27 -2(2) . . . . ?
C6 C18 C36 C15 179.5(15) . . . . ?
O13 Ti2 O6 Eu1 -146.1(4) . . . . ?
O13 Ti2 O6 Ti1 78.2(4) . . . . ?
O13 Ti2 O14 Eu1 138.1(5) . . . 2_656 ?
O13 Ti2 O14 Ti1 -77.3(4) . . . . ?
C10 N1 C28 C24 0(3) . . . . ?
C10 C6 C18 C36 -173.7(17) . . . . ?
C10 C22 C38 C24 0(3) . . . . ?
C18 C6 C10 N1 176.6(17) . . . . ?
C18 C6 C10 C22 -2(3) . . . . ?
C18 C36 C27 C34 0.2(18) . . . . ?
C18 C36 C27 C19A 177.3(13) . . . . ?
C18 C36 C15 C7A -177.3(13) . . . . ?
C28 N1 C10 C6 -178(2) . . . . ?
C28 N1 C10 C22 1(3) . . . . ?
C28 C24 C38 C22 0(4) . . . . ?
C30 C14 C16 O1 148.1(14) . . . . ?
C30 C14 C16 O13 -34.4(16) . . . . ?
C34 N4 C6 C10 175.5(16) . . . . ?
C34 N4 C6 C18 0(3) . . . . ?
C34 C27 C19A C25A -134.9(14) . . . . ?
C34 C27 C19A C9A 131.2(14) . . . . ?
C36 C27 C19A C25A 48.2(15) . . . . ?
C36 C27 C19A C9A -45.7(14) . . . . ?
C36 C15 C7A C25A -48.7(14) . . . . ?
C36 C15 C7A C9A 44.8(15) . . . . ?
C38 C24 C28 N1 0(4) . . . . ?
C27 C36 C15 C7A 3.8(16) . . . . ?
C29 C14 C16 O1 -91.8(19) . . . . ?
C29 C14 C16 O13 85.7(18) . . . . ?
C15 C36 C27 C34 179.2(12) . . . . ?
C15 C36 C27 C19A -3.6(15) . . . . ?
C15 C7A C9A C19A -84.6(13) . . . . ?
C31 C26 C3 O8 13(2) . . . . ?
C31 C26 C3 O3 -169.0(15) . . . . ?
C17 C14 C16 O1 25.7(16) . . . . ?
C17 C14 C16 O13 -156.7(13) . . . . ?
C35 C26 C3 O8 133.2(15) . . . . ?
C35 C26 C3 O3 -48.9(18) . . . . ?
C30A C14 C16 O1 86(4) . . . . ?
C30A C14 C16 O13 -97(4) . . . . ?
C29A C14 C16 O1 -166(4) . . . . ?
C29A C14 C16 O13 12(4) . . . . ?
C17A C14 C16 O1 -31(4) . . . . ?
C17A C14 C16 O13 146(4) . . . . ?
C20A C25A C7A C15 -40.7(17) . . . . ?
C20A C25A C7A C9A -149.2(11) . . . . ?
C20A C25A C19A C27 38(2) . . . . ?
C20A C25A C19A C9A 144.8(16) . . . . ?
C25A C7A C9A C19A 27.1(11) . . . . ?
C7A C25A C19A C27 -79.4(12) . . . . ?
C7A C25A C19A C9A 27.5(11) . . . . ?
C7A C9A C19A C27 83.2(12) . . . . ?
C7A C9A C19A C25A -27.4(11) . . . . ?
C19A C25A C7A C15 81.4(12) . . . . ?
C19A C25A C7A C9A -27.1(10) . . . . ?
C39A C25A C7A C15 -166.1(13) . . . . ?
C39A C25A C7A C9A 85.5(14) . . . . ?
C39A C25A C19A C27 169.3(13) . . . . ?
C39A C25A C19A C9A -83.7(15) . . . . ?
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 0.065 0.500 166 39 '1.5 MeCN,0.5 H2O'
2 1.000 0.565 0.500 166 39 '1.5 MeCN,0.5 H2O'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.915(13)
2 0.085(13)
