#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:42:10 +0300 (Fri, 05 May 2023) $
#$Revision: 283138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/11/7131113.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_7131113
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                 125.433(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.861(3)
_cell_length_b                   15.6451(9)
_cell_length_c                   14.6838(17)
_cell_measurement_reflns_used    11656
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.0990
_cell_measurement_theta_min      3.4730
_cell_volume                     5027.9(13)
_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      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_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  44.00   0.50    0.20    --   42.11  77.00   0.00   52
  2  ω     21.00 114.00   0.50    0.20    --   42.11  57.00 -30.00  186
  3  ω     67.00 111.00   0.50    0.20    --   42.11  57.00  30.00   88
  4  ω     16.00  52.00   0.50    0.20    --   42.11  77.00  60.00   72
  5  ω     24.00  49.00   0.50    0.20    --   42.11  57.00  90.00   50
  6  ω     26.00  62.00   0.50    0.20    --   42.11  57.00  30.00   72
  7  ω     12.00  85.00   0.50    0.20    --   42.11  21.00 -78.00  146
  8  ω     20.00  73.00   0.50    0.20    --   42.11  38.00 -60.00  106
  9  ω     78.00 112.00   0.50    0.20    --   42.11  38.00 -60.00   68
 10  ω      2.00  39.00   0.50    0.20    --  -42.11  19.00 -30.00   74
 11  ω    -49.00 -24.00   0.50    0.50    --  -99.00  45.00  60.00   50
 12  ω    -60.00 -25.00   0.50    0.50    --  -99.00  61.00  60.00   70
 13  ω    -49.00 -24.00   0.50    0.50    --  -99.00  45.00  30.00   50
 14  ω    -49.00 -24.00   0.50    0.50    --  -99.00  45.00   0.00   50
 15  ω    -18.00   7.00   0.50    0.20    --  -42.11  21.00 -78.00   50
 16  ω    119.00 153.00   0.50    0.50    --  108.55  21.00 -78.00   68
 17  ω    146.00 178.00   0.50    0.50    --  108.55  77.00 -30.00   64
 18  ω    115.00 141.00   0.50    0.50    --  108.55  77.00 -30.00   52
 19  ω     80.00 107.00   0.50    0.50    --  108.55  77.00 -30.00   54
 20  ω     80.00 116.00   0.50    0.50    --  108.55  21.00 -78.00   72
 21  ω     56.00 106.00   0.50    0.50    --  108.55 -77.00 -60.00  100
 22  ω     36.00  65.00   0.50    0.50    --  108.55 -61.00-150.00   58
 23  ω     38.00  71.00   0.50    0.50    --  108.55 -61.00 -90.00   66
 24  ω     34.00  84.00   0.50    0.50    --  108.55 -77.00 -30.00  100
 25  ω     35.00  60.00   0.50    0.50    --  108.55 -61.00 -30.00   50
 26  ω    -27.00  30.00   0.50    0.20    --   42.11 -21.00 114.00  114
 27  ω     37.00  73.00   0.50    0.50    --  108.55 -61.00 150.00   72
 28  ω     19.00  94.00   0.50    0.20    --   42.11-125.00  30.00  150
 29  ω     70.00  96.00   0.50    0.50    --  108.55-125.00  60.00   52
 30  ω     41.00  66.00   0.50    0.50    --  108.55-125.00  60.00   50
 31  ω     39.00  91.00   0.50    0.50    --  108.55-125.00 -60.00  104
 32  ω   -111.00 -41.00   0.50    0.50    --  -99.00 125.00  30.00  140
 33  ω    -96.00 -70.00   0.50    0.50    --  -99.00 -77.00  60.00   52
 34  ω   -111.00 -70.00   0.50    0.50    --  -99.00 -77.00  30.00   82
 35  ω    -95.00 -70.00   0.50    0.50    --  -99.00 -77.00   0.00   50
 36  ω    -96.00 -70.00   0.50    0.50    --  -99.00 -77.00 -30.00   52
 37  ω   -169.00-127.00   0.50    0.50    --  -99.00 -77.00  30.00   84
 38  ω   -159.00-133.00   0.50    0.50    --  -99.00 -77.00 -30.00   52
 39  ω   -172.00-104.00   0.50    0.50    --  -99.00 -76.00  20.59  136
 40  ω    -95.00 -70.00   0.50    0.50    --  -99.00 -76.00  20.59   50
 41  ω    -97.00 -72.00   0.50    0.50    --  -99.00 -73.00 -18.50   50
 42  ω    -95.00 -70.00   0.50    0.50    --  -99.00 -77.00  43.49   50
 43  ω    -96.00 -71.00   0.50    0.50    --  -99.00 -75.00  62.84   50
 44  ω    -95.00 -70.00   0.50    0.50    --  -99.00 -77.00  90.00   50
 45  ω   -100.00 -74.00   0.50    0.50    --  -99.00 -68.00  64.12   52
 46  ω   -116.00 -72.00   0.50    0.50    --  -99.00 -72.00  42.73   88
 47  ω   -163.00-137.00   0.50    0.50    --  -99.00 -77.00  90.00   52
 48  ω   -172.00-125.00   0.50    0.50    --  -99.00 -73.00 -18.50   94
 49  ω    -99.00 -74.00   0.50    0.50    --  -99.00 -66.00 -21.30   50
 50  ω   -102.00 -77.00   0.50    0.50    --  -99.00 -62.00 -10.38   50
 51  ω   -103.00 -76.00   0.50    0.50    --  -99.00 -61.00 -30.00   54
 52  ω   -108.00 -75.00   0.50    0.50    --  -99.00 -61.00 -44.57   66
 53  ω   -100.00 -75.00   0.50    0.50    --  -99.00 -61.00 -60.00   50
 54  ω   -173.00-115.00   0.50    0.50    --  -99.00 -61.00 -44.57  116
 55  ω   -162.00-136.00   0.50    0.50    --  -99.00 -61.00 -60.00   52
 56  ω   -104.00 -78.00   0.50    0.50    --  -99.00 -57.00  -9.89   52
 57  ω   -100.00 -75.00   0.50    0.50    --  -99.00 -61.00  30.00   50
 58  ω   -172.00 -75.00   0.50    0.50    --  -99.00 -61.00  60.00  194
 59  ω   -173.00 -75.00   0.50    0.50    --  -99.00 -61.00  90.00  196
 60  ω   -101.00 -76.00   0.50    0.50    --  -99.00 -57.00  71.68   50
 61  ω   -124.00 -77.00   0.50    0.50    --  -99.00 -46.00  14.50   94
 62  ω   -101.00 -76.00   0.50    0.50    --  -99.00 -57.00 -15.63   50
 63  ω   -147.00 -78.00   0.50    0.50    --  -99.00 -52.00 -20.20  138
 64  ω   -172.00-146.00   0.50    0.50    --  -99.00 -57.00  -9.89   52
 65  ω   -151.00 -77.00   0.50    0.50    --  -99.00 -45.00  60.00  148
 66  ω   -102.00 -77.00   0.50    0.50    --  -99.00 -56.00   6.05   50
 67  ω    -92.00 -67.00   0.50    0.20    --  -42.11 -21.00 114.00   50
 68  ω   -124.00 -99.00   0.50    0.50    --  -99.00 -21.00 114.00   50
;
_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      -0.0049242000
_diffrn_orient_matrix_UB_12      -0.0246811000
_diffrn_orient_matrix_UB_13      0.0959663000
_diffrn_orient_matrix_UB_21      -0.0698612000
_diffrn_orient_matrix_UB_22      -0.0079839000
_diffrn_orient_matrix_UB_23      -0.0839977000
_diffrn_orient_matrix_UB_31      0.0072424000
_diffrn_orient_matrix_UB_32      -0.0949501000
_diffrn_orient_matrix_UB_33      -0.0182604000
_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  0.0784
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37152
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.003
_diffrn_reflns_theta_min         3.473
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64435
_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    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.069(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         9428
_refine_ls_number_restraints     657
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1296P)²+2.2112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2042
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.843
_reflns_number_gt                7098
_reflns_number_total             9428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05816b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7131110--7131117.cif.'
_cod_original_cell_volume        5027.9(11)
_cod_database_code               7131113
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C82Eu2N4O26Ti4
_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   0.587
_shelx_estimated_absorpt_t_min   0.382
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.931(12)
 0.069(12)
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
 C13A-C15A
 2.51 with sigma of 0.04
 C15A-C34A
 2.51 with sigma of 0.04
 C34A-C13A
 2.51 with sigma of 0.04
 C41A-C35A
 2.51 with sigma of 0.04
 C35A-C22A
 2.51 with sigma of 0.04
 C22A-C41A
 2.51 with sigma of 0.04
 C1-C24 \\sim C1-C24A
 with sigma of 0.02
 C26-C13A \\sim C26-C15A \\sim C34A-C26
 with sigma of 0.01
 C24-C44 \\sim C24A-C44A
 with sigma of 0.02
 C36-C23 \\sim C36-C23A
 with sigma of 0.02
 C24-C39 \\sim C24A-C39A
 with sigma of 0.02
 C24-C45 \\sim C24A-C45A
 with sigma of 0.02
 C36-C29 \\sim C36-C29A
 with sigma of 0.04
 C23-C37 \\sim C23A-C37A
 with sigma of 0.02
 C1-C39 \\sim C1-C39A
 with sigma of 0.04
 C1-C45 \\sim C1-C45A
 with sigma of 0.04
 C36-C43 \\sim C36-C43A
 with sigma of 0.04
 C29-C37 \\sim C29A-C37A
 with sigma of 0.04
 C44-C39 \\sim C44A-C39A
 with sigma of 0.04
 C44-C45 \\sim C44A-C45A
 with sigma of 0.04
 C1-C44 \\sim C1-C44A
 with sigma of 0.04
 C39-C45 \\sim C39A-C45A
 with sigma of 0.04
 C23-C29 \\sim C23A-C29A
 with sigma of 0.02
 C23-C43 \\sim C23A-C43A
 with sigma of 0.02
 C36-C37 \\sim C36-C37A
 with sigma of 0.04
 C29-C43 \\sim C29A-C43A
 with sigma of 0.04
 C37-C43 \\sim C37A-C43A
 with sigma of 0.04
 C41A-C32 \\sim C35A-C32 \\sim C32-C22A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5. Others
 Sof(C24A)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(C24)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(1)
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(2)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(2)
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(3)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(3)
 Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C23A)=Sof(C37A)=Sof(H37D)=
 Sof(H37E)=Sof(H37F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(4)
 Sof(C23)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C3(H3A,H3B)
6.c Me refined with riding coordinates:
 C34(H34A,H34B,H34C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C13A(H13D,H13E,
 H13F), C15A(H15D,H15E,H15F), C34A(H34D,H34E,H34F)
6.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C18(H18), C20(H20), C30(H30), C38(H38)
6.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C25(H25A,H25B,
 H25C), C29(H29A,H29B,H29C), C9(H9A,H9B,H9C), C33(H33A,H33B,H33C), C17(H17A,
 H17B,H17C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C45A(H45D,H45E,
 H45F), C39A(H39D,H39E,H39F), C44A(H44D,H44E,H44F), C35A(H35D,H35E,H35F),
 C41A(H41D,H41E,H41F), C22A(H22D,H22E,H22F), C43A(H43D,H43E,H43F), C37A(H37D,
 H37E,H37F), C29A(H29D,H29E,H29F)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 348Å³ in 1 void per unit cell. 
3[C2H3N], 2[H2O] per Unit Cell 
which account for 86 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 2.166
_oxdiff_exptl_absorpt_empirical_full_min 0.390
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 0.38138(2) 0.69534(11) 0.26940(5) 0.0612(2) Uani 1 1 d . . . . .
Ti1 Ti 0.46125(13) 0.60248(14) 0.5608(3) 0.0566(7) Uani 1 1 d . U . . .
Ti2 Ti 0.46046(13) 0.78391(14) 0.5602(3) 0.0536(7) Uani 1 1 d . U . . .
O1 O 0.4150(5) 0.7644(8) 0.6361(11) 0.071(3) Uani 1 1 d . U . . .
O4 O 0.5958(5) 0.7986(9) 0.8207(10) 0.082(3) Uani 1 1 d . U . . .
O6 O 0.3522(5) 0.8296(8) 0.2965(11) 0.074(3) Uani 1 1 d . U . . .
O8 O 0.3934(5) 0.8719(7) 0.4709(10) 0.070(3) Uani 1 1 d . U . . .
O10 O 0.500000 0.5640(10) 0.500000 0.072(4) Uani 1 2 d S TU P . .
O12 O 0.4142(3) 0.6923(8) 0.4598(6) 0.0611(15) Uani 1 1 d . U . . .
O14 O 0.5106(5) 0.5207(7) 0.6916(10) 0.073(3) Uani 1 1 d . U . . .
O7 O 0.5139(3) 0.6937(8) 0.6452(6) 0.0586(14) Uani 1 1 d . U . . .
C1 C 0.3533(8) 0.8749(12) 0.3649(17) 0.075(4) Uani 1 1 d D U . . .
O2 O 0.3934(5) 0.5172(7) 0.4723(10) 0.073(3) Uani 1 1 d . U . . .
C4 C 0.3326(10) 0.3586(12) 0.348(2) 0.102(6) Uani 1 1 d . U . . .
H4A H 0.360457 0.347922 0.428821 0.153 Uiso 1 1 calc R U . . .
H4B H 0.355469 0.357141 0.315243 0.153 Uiso 1 1 calc R U . . .
H4C H 0.300785 0.314518 0.313569 0.153 Uiso 1 1 calc R U . . .
O9 O 0.5100(5) 0.8647(7) 0.6908(9) 0.068(3) Uani 1 1 d . U . . .
N1 N 0.2673(3) 0.6920(11) 0.2120(7) 0.0620(19) Uani 1 1 d . U . . .
O5 O 0.4168(5) 0.6214(7) 0.6386(10) 0.068(3) Uani 1 1 d . U . . .
N3 N 0.2922(4) 0.6938(12) 0.0583(8) 0.069(2) Uani 1 1 d . U . . .
O11 O 0.3542(5) 0.5551(8) 0.2967(11) 0.073(3) Uani 1 1 d . U . . .
O3 O 0.500000 0.8165(10) 0.500000 0.067(3) Uani 1 2 d S TU P . .
C6 C 0.5568(8) 0.8588(12) 0.7865(16) 0.075(4) Uani 1 1 d . U . . .
C8 C 0.2195(4) 0.6931(13) 0.1021(9) 0.066(2) Uani 1 1 d . U . . .
C10 C 0.2329(5) 0.6920(14) 0.0194(9) 0.066(2) Uani 1 1 d . U . . .
O13 O 0.5964(5) 0.5888(8) 0.8242(11) 0.081(3) Uani 1 1 d . U . . .
C12 C 0.1593(5) 0.6904(14) 0.0718(10) 0.071(3) Uani 1 1 d . U . . .
H12 H 0.126094 0.695325 -0.004763 0.085 Uiso 1 1 calc R U . . .
C14 C 0.1868(5) 0.6928(14) -0.0952(10) 0.075(3) Uani 1 1 d . U . . .
H14 H 0.145083 0.692900 -0.121517 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4050(5) 0.6921(16) 0.6615(10) 0.070(2) Uani 1 1 d . U . . .
C18 C 0.2636(6) 0.6936(18) -0.1295(11) 0.086(3) Uani 1 1 d . U . . .
H18 H 0.275446 0.693621 -0.179207 0.103 Uiso 1 1 calc R U . . .
C20 C 0.3061(6) 0.6939(17) -0.0166(11) 0.083(3) Uani 1 1 d . U . . .
H20 H 0.348033 0.694156 0.011050 0.100 Uiso 1 1 calc R U . . .
C22 C 0.5832(13) 0.879(2) 0.982(2) 0.096(7) Uani 0.73(2) 1 d . U P A 1
H22A H 0.550867 0.838050 0.962281 0.144 Uiso 0.73(2) 1 calc R U P A 1
H22B H 0.586954 0.920873 1.035160 0.144 Uiso 0.73(2) 1 calc R U P A 1
H22C H 0.622018 0.848780 1.015369 0.144 Uiso 0.73(2) 1 calc R U P A 1
C24 C 0.3036(10) 0.9425(16) 0.347(2) 0.075(5) Uani 0.69(2) 1 d D U P B 1
C26 C 0.3771(5) 0.6929(14) 0.7277(10) 0.074(2) Uani 1 1 d D U . . .
C28 C 0.1368(9) 0.5865(14) 0.304(2) 0.095(4) Uani 1 1 d . U . . .
H28A H 0.132285 0.560445 0.360024 0.114 Uiso 1 1 calc R U . . .
H28B H 0.142257 0.542476 0.261724 0.114 Uiso 1 1 calc R U . . .
C30 C 0.2563(5) 0.6854(13) 0.2887(10) 0.070(3) Uani 1 1 d . U . . .
H30 H 0.290115 0.687010 0.365080 0.084 Uiso 1 1 calc R U . . .
C32 C 0.5661(9) 0.9283(14) 0.8695(18) 0.098(5) Uani 1 1 d D U . . .
C34 C 0.3415(11) 0.6097(16) 0.708(2) 0.090(6) Uani 0.841(16) 1 d . U P C 1
H34A H 0.368638 0.560600 0.727496 0.135 Uiso 0.841(16) 1 calc R U P C 1
H34B H 0.326009 0.609629 0.753785 0.135 Uiso 0.841(16) 1 calc R U P C 1
H34C H 0.307087 0.605863 0.628519 0.135 Uiso 0.841(16) 1 calc R U P C 1
C36 C 0.5589(8) 0.5287(11) 0.7909(16) 0.075(4) Uani 1 1 d D U . . .
C38 C 0.2022(6) 0.6934(17) -0.1697(11) 0.083(3) Uani 1 1 d . U . . .
H38 H 0.171280 0.693609 -0.247832 0.100 Uiso 1 1 calc R U . . .
C40 C 0.1476(5) 0.6807(11) 0.1506(11) 0.072(3) Uani 1 1 d . U . . .
C42 C 0.3031(8) 0.4460(12) 0.3285(18) 0.084(4) Uani 1 1 d . U . . .
C44 C 0.2544(13) 0.936(2) 0.225(2) 0.101(8) Uani 0.69(2) 1 d D U P B 1
H44A H 0.271322 0.947945 0.182905 0.151 Uiso 0.69(2) 1 calc R U P B 1
H44B H 0.222275 0.977611 0.205285 0.151 Uiso 0.69(2) 1 calc R U P B 1
H44C H 0.237183 0.878216 0.208094 0.151 Uiso 0.69(2) 1 calc R U P B 1
C11 C 0.1983(5) 0.6764(10) 0.2637(11) 0.072(3) Uani 1 1 d . U . . .
C23 C 0.5735(19) 0.467(2) 0.882(3) 0.084(7) Uani 0.48(2) 1 d D U P D 1
C3 C 0.0838(6) 0.6719(10) 0.1230(13) 0.083(4) Uani 1 1 d . U . . .
H3A H 0.059992 0.724359 0.084878 0.099 Uiso 1 1 calc R U . . .
H3B H 0.062561 0.623085 0.071585 0.099 Uiso 1 1 calc R U . . .
C25 C 0.2786(9) 0.4565(14) 0.401(2) 0.097(6) Uani 1 1 d . U . . .
H25A H 0.245773 0.415063 0.376862 0.145 Uiso 1 1 calc R U . . .
H25B H 0.262721 0.514537 0.392227 0.145 Uiso 1 1 calc R U . . .
H25C H 0.311829 0.446386 0.479634 0.145 Uiso 1 1 calc R U . . .
C13 C 0.4324(8) 0.693(2) 0.8492(14) 0.097(4) Uani 0.841(16) 1 d . U P C 1
H13A H 0.457337 0.642143 0.863605 0.145 Uiso 0.841(16) 1 calc R U P C 1
H13B H 0.456761 0.744423 0.864194 0.145 Uiso 0.841(16) 1 calc R U P C 1
H13C H 0.418631 0.692084 0.898174 0.145 Uiso 0.841(16) 1 calc R U P C 1
C7 C 0.0871(7) 0.6580(11) 0.2274(16) 0.092(4) Uani 1 1 d . U . . .
H7 H 0.046590 0.649806 0.214882 0.111 Uiso 1 1 calc R U . . .
C29 C 0.630(2) 0.409(3) 0.908(4) 0.096(10) Uani 0.48(2) 1 d D U P D 1
H29A H 0.615839 0.368543 0.846266 0.144 Uiso 0.48(2) 1 calc R U P D 1
H29B H 0.646633 0.376406 0.977419 0.144 Uiso 0.48(2) 1 calc R U P D 1
H29C H 0.662156 0.445156 0.916571 0.144 Uiso 0.48(2) 1 calc R U P D 1
C15 C 0.3360(11) 0.7683(16) 0.697(2) 0.087(5) Uani 0.841(16) 1 d . U P C 1
H15A H 0.301465 0.764499 0.618558 0.131 Uiso 0.841(16) 1 calc R U P C 1
H15B H 0.320726 0.768651 0.744029 0.131 Uiso 0.841(16) 1 calc R U P C 1
H15C H 0.358856 0.820990 0.710049 0.131 Uiso 0.841(16) 1 calc R U P C 1
C31 C 0.1302(7) 0.7228(12) 0.3216(15) 0.094(4) Uani 1 1 d . U . . .
C9 C 0.2498(9) 0.4570(15) 0.2061(16) 0.097(6) Uani 1 1 d . U . . .
H9A H 0.265103 0.456679 0.159660 0.145 Uiso 1 1 calc R U . . .
H9B H 0.229217 0.511452 0.196510 0.145 Uiso 1 1 calc R U . . .
H9C H 0.220761 0.409918 0.183539 0.145 Uiso 1 1 calc R U . . .
C33 C 0.1276(11) 0.8132(17) 0.282(2) 0.121(7) Uani 1 1 d . U . . .
H33A H 0.148406 0.815312 0.244522 0.182 Uiso 1 1 calc R U . . .
H33B H 0.147860 0.852273 0.345563 0.182 Uiso 1 1 calc R U . . .
H33C H 0.084854 0.830480 0.228545 0.182 Uiso 1 1 calc R U . . .
C17 C 0.1230(9) 0.7240(17) 0.4170(17) 0.125(7) Uani 1 1 d . U . . .
H17A H 0.093118 0.767821 0.402421 0.187 Uiso 1 1 calc R U . . .
H17B H 0.162449 0.737060 0.487121 0.187 Uiso 1 1 calc R U . . .
H17C H 0.108762 0.667963 0.422790 0.187 Uiso 1 1 calc R U . . .
C35 C 0.6240(16) 0.973(2) 0.905(3) 0.115(9) Uani 0.73(2) 1 d . U P A 1
H35A H 0.657173 0.930850 0.935988 0.172 Uiso 0.73(2) 1 calc R U P A 1
H35B H 0.634128 1.015655 0.961885 0.172 Uiso 0.73(2) 1 calc R U P A 1
H35C H 0.618638 1.000802 0.840127 0.172 Uiso 0.73(2) 1 calc R U P A 1
C37 C 0.523(2) 0.410(3) 0.840(4) 0.111(11) Uani 0.48(2) 1 d D U P D 1
H37A H 0.484824 0.442813 0.796383 0.167 Uiso 0.48(2) 1 calc R U P D 1
H37B H 0.526189 0.381800 0.902307 0.167 Uiso 0.48(2) 1 calc R U P D 1
H37C H 0.523656 0.367552 0.791763 0.167 Uiso 0.48(2) 1 calc R U P D 1
C19 C 0.1841(7) 0.6625(10) 0.3493(15) 0.086(3) Uani 1 1 d . U . . .
H19 H 0.219936 0.659266 0.429467 0.103 Uiso 1 1 calc R U . . .
C39 C 0.3349(14) 1.0321(19) 0.378(4) 0.076(7) Uani 0.69(2) 1 d D U P B 1
H39A H 0.359875 1.039201 0.459623 0.115 Uiso 0.69(2) 1 calc R U P B 1
H39B H 0.303522 1.076735 0.343083 0.115 Uiso 0.69(2) 1 calc R U P B 1
H39C H 0.360965 1.036629 0.351839 0.115 Uiso 0.69(2) 1 calc R U P B 1
C5 C 0.3531(7) 0.5114(11) 0.3666(17) 0.073(4) Uani 1 1 d . U . . .
C41 C 0.5125(16) 0.983(2) 0.828(3) 0.129(11) Uani 0.73(2) 1 d . U P A 1
H41A H 0.495269 1.000201 0.750783 0.193 Uiso 0.73(2) 1 calc R U P A 1
H41B H 0.524816 1.034101 0.875038 0.193 Uiso 0.73(2) 1 calc R U P A 1
H41C H 0.481735 0.951453 0.830097 0.193 Uiso 0.73(2) 1 calc R U P A 1
C43 C 0.5922(18) 0.511(2) 0.988(3) 0.081(8) Uani 0.48(2) 1 d D U P D 1
H43A H 0.627249 0.548335 1.012936 0.121 Uiso 0.48(2) 1 calc R U P D 1
H43B H 0.603542 0.468213 1.045602 0.121 Uiso 0.48(2) 1 calc R U P D 1
H43C H 0.558062 0.545429 0.974690 0.121 Uiso 0.48(2) 1 calc R U P D 1
C45 C 0.2801(13) 0.9223(19) 0.411(3) 0.086(7) Uani 0.69(2) 1 d D U P B 1
H45A H 0.263432 0.864103 0.393184 0.129 Uiso 0.69(2) 1 calc R U P B 1
H45B H 0.247686 0.962832 0.392667 0.129 Uiso 0.69(2) 1 calc R U P B 1
H45C H 0.313110 0.926087 0.490967 0.129 Uiso 0.69(2) 1 calc R U P B 1
C24A C 0.3030(17) 0.949(2) 0.304(4) 0.083(8) Uani 0.31(2) 1 d D U P B 2
C45A C 0.323(3) 1.022(4) 0.378(7) 0.080(14) Uani 0.31(2) 1 d D U P B 2
H45D H 0.316168 1.010489 0.435674 0.120 Uiso 0.31(2) 1 calc R U P B 2
H45E H 0.298773 1.072355 0.334395 0.120 Uiso 0.31(2) 1 calc R U P B 2
H45F H 0.366047 1.032782 0.412502 0.120 Uiso 0.31(2) 1 calc R U P B 2
C39A C 0.287(2) 0.973(3) 0.187(3) 0.088(12) Uani 0.31(2) 1 d D U P B 2
H39D H 0.323920 0.972138 0.189380 0.132 Uiso 0.31(2) 1 calc R U P B 2
H39E H 0.268661 1.030093 0.166567 0.132 Uiso 0.31(2) 1 calc R U P B 2
H39F H 0.257444 0.931310 0.131848 0.132 Uiso 0.31(2) 1 calc R U P B 2
C44A C 0.2504(18) 0.908(3) 0.294(5) 0.088(10) Uani 0.31(2) 1 d D U P B 2
H44D H 0.230541 0.867692 0.231504 0.132 Uiso 0.31(2) 1 calc R U P B 2
H44E H 0.220988 0.951619 0.282028 0.132 Uiso 0.31(2) 1 calc R U P B 2
H44F H 0.264867 0.876716 0.363657 0.132 Uiso 0.31(2) 1 calc R U P B 2
C13A C 0.399(4) 0.621(4) 0.816(6) 0.087(13) Uani 0.159(16) 1 d D U P C 2
H13D H 0.378572 0.627496 0.853291 0.131 Uiso 0.159(16) 1 calc R U P C 2
H13E H 0.388943 0.565502 0.778989 0.131 Uiso 0.159(16) 1 calc R U P C 2
H13F H 0.443295 0.625717 0.871257 0.131 Uiso 0.159(16) 1 calc R U P C 2
C15A C 0.383(4) 0.781(3) 0.782(6) 0.074(10) Uani 0.159(16) 1 d D U P C 2
H15D H 0.364327 0.777094 0.823194 0.111 Uiso 0.159(16) 1 calc R U P C 2
H15E H 0.426199 0.795624 0.834188 0.111 Uiso 0.159(16) 1 calc R U P C 2
H15F H 0.361922 0.824406 0.724081 0.111 Uiso 0.159(16) 1 calc R U P C 2
C34A C 0.3085(15) 0.679(5) 0.634(4) 0.077(10) Uani 0.159(16) 1 d D U P C 2
H34D H 0.285353 0.678055 0.666588 0.115 Uiso 0.159(16) 1 calc R U P C 2
H34E H 0.293557 0.725233 0.579364 0.115 Uiso 0.159(16) 1 calc R U P C 2
H34F H 0.303231 0.624073 0.596894 0.115 Uiso 0.159(16) 1 calc R U P C 2
C35A C 0.562(3) 1.015(3) 0.813(5) 0.120(15) Uani 0.27(2) 1 d D U P A 2
H35D H 0.597965 1.049604 0.865770 0.180 Uiso 0.27(2) 1 calc R U P A 2
H35E H 0.524979 1.045325 0.793123 0.180 Uiso 0.27(2) 1 calc R U P A 2
H35F H 0.560361 1.004016 0.746032 0.180 Uiso 0.27(2) 1 calc R U P A 2
C41A C 0.5086(19) 0.929(4) 0.870(5) 0.088(10) Uani 0.27(2) 1 d D U P A 2
H41D H 0.472002 0.935801 0.793603 0.131 Uiso 0.27(2) 1 calc R U P A 2
H41E H 0.511297 0.977169 0.915930 0.131 Uiso 0.27(2) 1 calc R U P A 2
H41F H 0.506155 0.875471 0.901621 0.131 Uiso 0.27(2) 1 calc R U P A 2
C22A C 0.6272(19) 0.929(4) 0.987(3) 0.104(13) Uani 0.27(2) 1 d D U P A 2
H22D H 0.661088 0.921326 0.979771 0.157 Uiso 0.27(2) 1 calc R U P A 2
H22E H 0.627555 0.881828 1.031437 0.157 Uiso 0.27(2) 1 calc R U P A 2
H22F H 0.631918 0.983291 1.023862 0.157 Uiso 0.27(2) 1 calc R U P A 2
C43A C 0.6427(16) 0.438(2) 0.942(4) 0.110(11) Uani 0.52(2) 1 d D U P D 2
H43D H 0.659803 0.436651 0.898296 0.165 Uiso 0.52(2) 1 calc R U P D 2
H43E H 0.650962 0.383378 0.981021 0.165 Uiso 0.52(2) 1 calc R U P D 2
H43F H 0.661516 0.484521 0.996395 0.165 Uiso 0.52(2) 1 calc R U P D 2
C23A C 0.5751(17) 0.452(2) 0.865(3) 0.089(6) Uani 0.52(2) 1 d D U P D 2
C37A C 0.5462(19) 0.470(2) 0.919(3) 0.112(10) Uani 0.52(2) 1 d D U P D 2
H37D H 0.562777 0.522702 0.962216 0.169 Uiso 0.52(2) 1 calc R U P D 2
H37E H 0.553739 0.422452 0.969588 0.169 Uiso 0.52(2) 1 calc R U P D 2
H37F H 0.502070 0.476028 0.862940 0.169 Uiso 0.52(2) 1 calc R U P D 2
C29A C 0.5445(14) 0.3644(18) 0.796(3) 0.077(7) Uani 0.52(2) 1 d D U P D 2
H29D H 0.500431 0.372842 0.741647 0.115 Uiso 0.52(2) 1 calc R U P D 2
H29E H 0.551693 0.318678 0.848066 0.115 Uiso 0.52(2) 1 calc R U P D 2
H29F H 0.562772 0.348700 0.756945 0.115 Uiso 0.52(2) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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 54.37(9) 2_656 . ?
Ti1 Eu1 Ti2 73.15(6) 2_656 . ?
Ti2 Eu1 Ti1 44.68(4) 2_656 2_656 ?
Ti2 Eu1 Ti1 44.14(4) . . ?
Ti2 Eu1 Ti1 72.91(6) 2_656 . ?
Ti2 Eu1 Ti2 55.08(8) 2_656 . ?
O4 Eu1 Ti1 94.5(3) 2_656 2_656 ?
O4 Eu1 Ti1 136.6(3) 2_656 . ?
O4 Eu1 Ti2 102.9(3) 2_656 . ?
O4 Eu1 Ti2 63.9(3) 2_656 2_656 ?
O4 Eu1 O12 128.5(4) 2_656 . ?
O4 Eu1 N1 117.2(4) 2_656 . ?
O4 Eu1 N3 72.5(4) 2_656 . ?
O4 Eu1 O11 155.1(5) 2_656 . ?
O4 Eu1 O13 85.7(3) 2_656 2_656 ?
O6 Eu1 Ti1 100.2(3) . . ?
O6 Eu1 Ti1 126.3(3) . 2_656 ?
O6 Eu1 Ti2 85.2(3) . 2_656 ?
O6 Eu1 Ti2 60.2(3) . . ?
O6 Eu1 O4 73.0(5) . 2_656 ?
O6 Eu1 O12 75.7(4) . . ?
O6 Eu1 N1 68.7(5) . . ?
O6 Eu1 N3 92.5(5) . . ?
O6 Eu1 O11 128.2(3) . . ?
O6 Eu1 O13 156.5(5) . 2_656 ?
O12 Eu1 Ti1 24.6(3) . . ?
O12 Eu1 Ti1 72.88(19) . 2_656 ?
O12 Eu1 Ti2 73.69(19) . 2_656 ?
O12 Eu1 Ti2 25.7(3) . . ?
O12 Eu1 N1 86.9(2) . . ?
O12 Eu1 N3 148.6(2) . . ?
O12 Eu1 O11 74.4(4) . . ?
O12 Eu1 O13 126.7(4) . 2_656 ?
O7 Eu1 Ti1 24.3(3) 2_656 2_656 ?
O7 Eu1 Ti1 70.8(2) 2_656 . ?
O7 Eu1 Ti2 24.5(3) 2_656 2_656 ?
O7 Eu1 Ti2 71.4(2) 2_656 . ?
O7 Eu1 O4 71.7(4) 2_656 2_656 ?
O7 Eu1 O6 109.6(4) 2_656 . ?
O7 Eu1 O12 81.9(2) 2_656 . ?
O7 Eu1 N1 168.7(3) 2_656 . ?
O7 Eu1 N3 129.4(3) 2_656 . ?
O7 Eu1 O11 106.7(4) 2_656 . ?
O7 Eu1 O13 71.5(4) 2_656 2_656 ?
N1 Eu1 Ti1 98.3(2) . . ?
N1 Eu1 Ti1 148.3(3) . 2_656 ?
N1 Eu1 Ti2 150.8(3) . 2_656 ?
N1 Eu1 Ti2 98.9(2) . . ?
N3 Eu1 Ti1 134.2(3) . 2_656 ?
N3 Eu1 Ti1 150.6(4) . . ?
N3 Eu1 Ti2 151.9(4) . . ?
N3 Eu1 Ti2 135.1(3) . 2_656 ?
N3 Eu1 N1 61.7(3) . . ?
O11 Eu1 Ti1 59.5(3) . . ?
O11 Eu1 Ti1 82.5(3) . 2_656 ?
O11 Eu1 Ti2 124.2(3) . 2_656 ?
O11 Eu1 Ti2 99.9(3) . . ?
O11 Eu1 N1 68.4(4) . . ?
O11 Eu1 N3 91.8(5) . . ?
O11 Eu1 O13 70.7(4) . 2_656 ?
O13 Eu1 Ti1 102.1(3) 2_656 . ?
O13 Eu1 Ti1 63.9(3) 2_656 2_656 ?
O13 Eu1 Ti2 94.4(3) 2_656 2_656 ?
O13 Eu1 Ti2 136.7(3) 2_656 . ?
O13 Eu1 N1 114.8(4) 2_656 . ?
O13 Eu1 N3 71.3(4) 2_656 . ?
Eu1 Ti1 Eu1 106.55(7) 2_656 . ?
Ti2 Ti1 Eu1 67.35(11) . . ?
Ti2 Ti1 Eu1 67.48(10) . 2_656 ?
O10 Ti1 Eu1 71.5(3) . . ?
O10 Ti1 Eu1 73.1(3) . 2_656 ?
O10 Ti1 Ti2 109.5(5) . . ?
O10 Ti1 O12 99.9(5) . . ?
O10 Ti1 O14 90.5(5) . . ?
O10 Ti1 O7 98.5(4) . . ?
O10 Ti1 O2 91.5(5) . . ?
O10 Ti1 O5 168.7(6) . . ?
O12 Ti1 Eu1 31.7(3) . . ?
O12 Ti1 Eu1 102.5(3) . 2_656 ?
O12 Ti1 Ti2 42.0(3) . . ?
O12 Ti1 O14 168.3(5) . . ?
O12 Ti1 O2 92.4(5) . . ?
O12 Ti1 O5 89.4(4) . . ?
O14 Ti1 Eu1 160.0(4) . . ?
O14 Ti1 Eu1 75.4(3) . 2_656 ?
O14 Ti1 Ti2 129.2(4) . . ?
O14 Ti1 O5 80.8(5) . . ?
O7 Ti1 Eu1 30.5(3) . 2_656 ?
O7 Ti1 Eu1 99.8(3) . . ?
O7 Ti1 Ti2 41.0(3) . . ?
O7 Ti1 O12 81.9(5) . . ?
O7 Ti1 O14 91.5(4) . . ?
O7 Ti1 O2 169.2(4) . . ?
O7 Ti1 O5 89.0(4) . . ?
O2 Ti1 Eu1 79.5(4) . . ?
O2 Ti1 Eu1 160.0(4) . 2_656 ?
O2 Ti1 Ti2 131.2(4) . . ?
O2 Ti1 O14 92.5(5) . . ?
O2 Ti1 O5 81.8(5) . . ?
O5 Ti1 Eu1 111.3(4) . 2_656 ?
O5 Ti1 Eu1 115.6(3) . . ?
O5 Ti1 Ti2 81.7(3) . . ?
Eu1 Ti2 Eu1 107.38(7) 2_656 . ?
Ti1 Ti2 Eu1 68.50(11) . . ?
Ti1 Ti2 Eu1 67.84(10) . 2_656 ?
O1 Ti2 Eu1 112.1(4) . 2_656 ?
O1 Ti2 Eu1 115.5(4) . . ?
O1 Ti2 Ti1 81.8(3) . . ?
O8 Ti2 Eu1 79.1(4) . . ?
O8 Ti2 Eu1 157.6(3) . 2_656 ?
O8 Ti2 Ti1 133.0(4) . . ?
O8 Ti2 O1 82.6(5) . . ?
O12 Ti2 Eu1 102.6(3) . 2_656 ?
O12 Ti2 Eu1 32.9(2) . . ?
O12 Ti2 Ti1 41.6(3) . . ?
O12 Ti2 O1 89.0(4) . . ?
O12 Ti2 O8 94.2(5) . . ?
O12 Ti2 O9 167.8(4) . . ?
O7 Ti2 Eu1 100.8(3) . . ?
O7 Ti2 Eu1 30.8(3) . 2_656 ?
O7 Ti2 Ti1 41.0(3) . . ?
O7 Ti2 O1 89.6(4) . . ?
O7 Ti2 O8 171.2(4) . . ?
O7 Ti2 O12 81.6(4) . . ?
O7 Ti2 O9 90.6(4) . . ?
O9 Ti2 Eu1 74.2(3) . 2_656 ?
O9 Ti2 Eu1 159.3(3) . . ?
O9 Ti2 Ti1 128.5(4) . . ?
O9 Ti2 O1 81.5(5) . . ?
O9 Ti2 O8 92.2(5) . . ?
O3 Ti2 Eu1 69.7(3) . . ?
O3 Ti2 Eu1 70.6(3) . 2_656 ?
O3 Ti2 Ti1 106.2(5) . . ?
O3 Ti2 O1 171.9(6) . . ?
O3 Ti2 O8 92.6(5) . . ?
O3 Ti2 O12 97.9(4) . . ?
O3 Ti2 O7 95.6(4) . . ?
O3 Ti2 O9 92.1(5) . . ?
C16 O1 Ti2 125.0(10) . . ?
C6 O4 Eu1 134.4(12) . 2_656 ?
C1 O6 Eu1 144.0(12) . . ?
C1 O8 Ti2 128.0(12) . . ?
Ti1 O10 Ti1 141.5(10) . 2_656 ?
Ti1 O12 Eu1 123.7(5) . . ?
Ti1 O12 Ti2 96.4(3) . . ?
Ti2 O12 Eu1 121.4(5) . . ?
C36 O14 Ti1 133.7(11) . . ?
Ti1 O7 Eu1 125.2(5) . 2_656 ?
Ti2 O7 Eu1 124.7(5) . 2_656 ?
Ti2 O7 Ti1 98.0(3) . . ?
O6 C1 O8 125.7(16) . . ?
O6 C1 C24 129.0(18) . . ?
O6 C1 C24A 111(2) . . ?
O8 C1 C24 105.0(17) . . ?
O8 C1 C24A 123(2) . . ?
C5 O2 Ti1 130.0(11) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C42 C4 H4A 109.5 . . ?
C42 C4 H4B 109.5 . . ?
C42 C4 H4C 109.5 . . ?
C6 O9 Ti2 135.3(12) . . ?
C8 N1 Eu1 119.8(7) . . ?
C30 N1 Eu1 121.0(6) . . ?
C30 N1 C8 119.2(9) . . ?
C16 O5 Ti1 125.8(10) . . ?
C10 N3 Eu1 123.6(7) . . ?
C10 N3 C20 118.2(10) . . ?
C20 N3 Eu1 118.2(7) . . ?
C5 O11 Eu1 141.9(12) . . ?
Ti2 O3 Ti2 147.2(9) . 2_656 ?
O4 C6 C32 119.4(16) . . ?
O9 C6 O4 124.5(16) . . ?
O9 C6 C32 116.1(16) . . ?
N1 C8 C10 118.0(9) . . ?
N1 C8 C12 119.8(10) . . ?
C12 C8 C10 122.1(10) . . ?
N3 C10 C8 116.8(9) . . ?
N3 C10 C14 121.1(11) . . ?
C14 C10 C8 122.0(10) . . ?
C36 O13 Eu1 134.2(12) . 2_656 ?
C8 C12 H12 119.3 . . ?
C40 C12 C8 121.3(11) . . ?
C40 C12 H12 119.3 . . ?
C10 C14 H14 120.3 . . ?
C38 C14 C10 119.5(11) . . ?
C38 C14 H14 120.3 . . ?
O1 C16 C26 116.4(18) . . ?
O5 C16 O1 125.5(9) . . ?
O5 C16 C26 118.2(18) . . ?
C20 C18 H18 121.1 . . ?
C20 C18 C38 117.8(12) . . ?
C38 C18 H18 121.1 . . ?
N3 C20 C18 123.9(12) . . ?
N3 C20 H20 118.0 . . ?
C18 C20 H20 118.0 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C22 H22A 109.5 . . ?
C32 C22 H22B 109.5 . . ?
C32 C22 H22C 109.5 . . ?
C44 C24 C1 103.3(19) . . ?
C44 C24 C39 112(3) . . ?
C39 C24 C1 107(2) . . ?
C45 C24 C1 113(2) . . ?
C45 C24 C44 110(2) . . ?
C45 C24 C39 112(3) . . ?
C16 C26 C34 110.4(18) . . ?
C16 C26 C13A 116(4) . . ?
C16 C26 C15A 113(3) . . ?
C16 C26 C34A 102(3) . . ?
C13 C26 C16 103.9(10) . . ?
C13 C26 C34 107(2) . . ?
C15 C26 C16 111.5(16) . . ?
C15 C26 C34 109.9(12) . . ?
C15 C26 C13 114(2) . . ?
C13A C26 C15A 109(3) . . ?
C13A C26 C34A 109(3) . . ?
C34A C26 C15A 107(3) . . ?
H28A C28 H28B 111.6 . . ?
C7 C28 H28A 114.5 . . ?
C7 C28 H28B 114.5 . . ?
C19 C28 H28A 114.5 . . ?
C19 C28 H28B 114.5 . . ?
C19 C28 C7 84.8(14) . . ?
N1 C30 H30 118.2 . . ?
N1 C30 C11 123.7(11) . . ?
C11 C30 H30 118.2 . . ?
C6 C32 C22 106.7(19) . . ?
C6 C32 C35A 105(3) . . ?
C6 C32 C41A 108(2) . . ?
C6 C32 C22A 118(3) . . ?
C35 C32 C6 105.2(18) . . ?
C35 C32 C22 104(2) . . ?
C41 C32 C6 114.3(19) . . ?
C41 C32 C22 109(2) . . ?
C41 C32 C35 116(3) . . ?
C41A C32 C35A 103(3) . . ?
C22A C32 C35A 107(3) . . ?
C22A C32 C41A 114(3) . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O14 C36 C23 121.5(19) . . ?
O14 C36 C23A 115(2) . . ?
O13 C36 O14 125.0(17) . . ?
O13 C36 C23 113.4(19) . . ?
O13 C36 C23A 119(2) . . ?
C14 C38 C18 119.5(12) . . ?
C14 C38 H38 120.3 . . ?
C18 C38 H38 120.3 . . ?
C12 C40 C11 117.4(10) . . ?
C12 C40 C3 124.0(11) . . ?
C11 C40 C3 118.6(12) . . ?
C4 C42 C25 110.1(18) . . ?
C4 C42 C9 110.8(18) . . ?
C9 C42 C25 108.4(17) . . ?
C5 C42 C4 106.5(15) . . ?
C5 C42 C25 108.3(17) . . ?
C5 C42 C9 112.7(16) . . ?
C24 C44 H44A 109.5 . . ?
C24 C44 H44B 109.5 . . ?
C24 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C11 C40 118.4(12) . . ?
C30 C11 C19 125.2(12) . . ?
C40 C11 C19 116.4(11) . . ?
C36 C23 C29 107(3) . . ?
C37 C23 C36 109(3) . . ?
C37 C23 C29 106(3) . . ?
C37 C23 C43 114(4) . . ?
C43 C23 C36 113(3) . . ?
C43 C23 C29 108(3) . . ?
C40 C3 H3A 109.5 . . ?
C40 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C7 C3 C40 110.6(12) . . ?
C7 C3 H3A 109.5 . . ?
C7 C3 H3B 109.5 . . ?
C42 C25 H25A 109.5 . . ?
C42 C25 H25B 109.5 . . ?
C42 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C13 H13A 109.5 . . ?
C26 C13 H13B 109.5 . . ?
C26 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C28 C7 H7 114.6 . . ?
C3 C7 C28 110.3(14) . . ?
C3 C7 H7 114.6 . . ?
C3 C7 C31 112.7(13) . . ?
C31 C7 C28 86.8(13) . . ?
C31 C7 H7 114.6 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C15 H15A 109.5 . . ?
C26 C15 H15B 109.5 . . ?
C26 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C31 C19 86.5(12) . . ?
C33 C31 C7 114.8(17) . . ?
C33 C31 C17 110.1(18) . . ?
C33 C31 C19 119.1(14) . . ?
C17 C31 C7 113.6(15) . . ?
C17 C31 C19 111.1(16) . . ?
C42 C9 H9A 109.5 . . ?
C42 C9 H9B 109.5 . . ?
C42 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C17 H17A 109.5 . . ?
C31 C17 H17B 109.5 . . ?
C31 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C37 H37A 109.5 . . ?
C23 C37 H37B 109.5 . . ?
C23 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C19 H19 116.6 . . ?
C11 C19 C28 106.4(14) . . ?
C11 C19 C31 109.6(13) . . ?
C11 C19 H19 116.6 . . ?
C31 C19 C28 87.0(12) . . ?
C31 C19 H19 116.6 . . ?
C24 C39 H39A 109.5 . . ?
C24 C39 H39B 109.5 . . ?
C24 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 C5 C42 116.1(17) . . ?
O11 C5 O2 123.5(15) . . ?
O11 C5 C42 120.3(17) . . ?
C32 C41 H41A 109.5 . . ?
C32 C41 H41B 109.5 . . ?
C32 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C43 H43A 109.5 . . ?
C23 C43 H43B 109.5 . . ?
C23 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C24 C45 H45A 109.5 . . ?
C24 C45 H45B 109.5 . . ?
C24 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C45A C24A C1 109(3) . . ?
C45A C24A C39A 113(4) . . ?
C45A C24A C44A 109(4) . . ?
C39A C24A C1 113(3) . . ?
C44A C24A C1 101(2) . . ?
C44A C24A C39A 111(4) . . ?
C24A C45A H45D 109.5 . . ?
C24A C45A H45E 109.5 . . ?
C24A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C24A C39A H39D 109.5 . . ?
C24A C39A H39E 109.5 . . ?
C24A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C24A C44A H44D 109.5 . . ?
C24A C44A H44E 109.5 . . ?
C24A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C26 C13A H13D 109.5 . . ?
C26 C13A H13E 109.5 . . ?
C26 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C26 C15A H15D 109.5 . . ?
C26 C15A H15E 109.5 . . ?
C26 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C26 C34A H34D 109.5 . . ?
C26 C34A H34E 109.5 . . ?
C26 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32 C35A H35D 109.5 . . ?
C32 C35A H35E 109.5 . . ?
C32 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C32 C41A H41D 109.5 . . ?
C32 C41A H41E 109.5 . . ?
C32 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C32 C22A H22D 109.5 . . ?
C32 C22A H22E 109.5 . . ?
C32 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C23A C43A H43D 109.5 . . ?
C23A C43A H43E 109.5 . . ?
C23A C43A H43F 109.5 . . ?
C36 C23A C29A 113(3) . . ?
C43A C23A C36 112(3) . . ?
C43A C23A C29A 108(3) . . ?
C37A C23A C36 103(2) . . ?
C37A C23A C43A 115(4) . . ?
C37A C23A C29A 106(3) . . ?
C23A C37A H37D 109.5 . . ?
C23A C37A H37E 109.5 . . ?
C23A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C23A C29A H29D 109.5 . . ?
C23A C29A H29E 109.5 . . ?
C23A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 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 3.738(3) 2_656 ?
Eu1 Ti1 3.792(3) . ?
Eu1 Ti2 3.762(3) . ?
Eu1 Ti2 3.729(3) 2_656 ?
Eu1 O4 2.383(13) 2_656 ?
Eu1 O6 2.355(13) . ?
Eu1 O12 2.395(7) . ?
Eu1 O7 2.324(6) 2_656 ?
Eu1 N1 2.665(8) . ?
Eu1 N3 2.596(9) . ?
Eu1 O11 2.419(12) . ?
Eu1 O13 2.444(12) 2_656 ?
Ti1 Ti2 2.839(2) . ?
Ti1 O10 1.823(6) . ?
Ti1 O12 1.898(10) . ?
Ti1 O14 2.032(11) . ?
Ti1 O7 1.881(11) . ?
Ti1 O2 2.011(11) . ?
Ti1 O5 2.096(12) . ?
Ti2 O1 2.098(12) . ?
Ti2 O8 2.029(11) . ?
Ti2 O12 1.910(12) . ?
Ti2 O7 1.880(11) . ?
Ti2 O9 2.021(12) . ?
Ti2 O3 1.805(5) . ?
O1 C16 1.27(2) . ?
O4 C6 1.27(2) . ?
O6 C1 1.21(2) . ?
O8 C1 1.28(2) . ?
O14 C36 1.28(2) . ?
C1 C24 1.60(3) . ?
C1 C24A 1.60(3) . ?
O2 C5 1.28(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C42 1.52(3) . ?
O9 C6 1.23(2) . ?
N1 C8 1.361(13) . ?
N1 C30 1.323(15) . ?
O5 C16 1.25(2) . ?
N3 C10 1.345(13) . ?
N3 C20 1.352(15) . ?
O11 C5 1.25(2) . ?
C6 C32 1.54(3) . ?
C8 C10 1.453(16) . ?
C8 C12 1.407(14) . ?
C10 C14 1.396(16) . ?
O13 C36 1.25(2) . ?
C12 H12 0.9500 . ?
C12 C40 1.373(18) . ?
C14 H14 0.9500 . ?
C14 C38 1.377(18) . ?
C16 C26 1.534(15) . ?
C18 H18 0.9500 . ?
C18 C20 1.363(18) . ?
C18 C38 1.392(19) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C32 1.62(4) . ?
C24 C44 1.48(3) . ?
C24 C39 1.56(4) . ?
C24 C45 1.44(4) . ?
C26 C34 1.54(3) . ?
C26 C13 1.52(2) . ?
C26 C15 1.50(3) . ?
C26 C13A 1.55(2) . ?
C26 C15A 1.55(2) . ?
C26 C34A 1.55(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C7 1.60(3) . ?
C28 C19 1.58(3) . ?
C30 H30 0.9500 . ?
C30 C11 1.386(16) . ?
C32 C35 1.50(4) . ?
C32 C41 1.47(3) . ?
C32 C35A 1.55(2) . ?
C32 C41A 1.55(2) . ?
C32 C22A 1.54(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C23 1.50(3) . ?
C36 C23A 1.51(3) . ?
C38 H38 0.9500 . ?
C40 C11 1.413(18) . ?
C40 C3 1.521(16) . ?
C42 C25 1.55(3) . ?
C42 C9 1.52(3) . ?
C42 C5 1.51(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C11 C19 1.52(2) . ?
C23 C29 1.62(5) . ?
C23 C37 1.43(4) . ?
C23 C43 1.49(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C7 1.50(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C31 1.56(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 C33 1.52(3) . ?
C31 C17 1.52(2) . ?
C31 C19 1.57(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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 . ?
C19 H19 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C24A C45A 1.45(5) . ?
C24A C39A 1.55(4) . ?
C24A C44A 1.48(4) . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C43A C23A 1.50(4) . ?
C23A C37A 1.43(4) . ?
C23A C29A 1.61(4) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 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 -57.54(13) 2_656 . . 2_656 ?
Eu1 Ti1 O10 Ti1 57.01(14) . . . 2_656 ?
Eu1 Ti1 O12 Eu1 101.3(4) 2_656 . . . ?
Eu1 Ti1 O12 Ti2 -134.8(5) . . . . ?
Eu1 Ti1 O12 Ti2 -33.5(3) 2_656 . . . ?
Eu1 Ti1 O7 Eu1 -106.1(4) . . . 2_656 ?
Eu1 Ti1 O7 Ti2 37.4(3) . . . . ?
Eu1 Ti1 O7 Ti2 143.4(6) 2_656 . . . ?
Eu1 Ti2 O7 Eu1 105.8(4) . . . 2_656 ?
Eu1 Ti2 O7 Ti1 -37.9(3) . . . . ?
Eu1 Ti2 O7 Ti1 -143.7(6) 2_656 . . . ?
Eu1 Ti2 O3 Ti2 59.06(14) 2_656 . . 2_656 ?
Eu1 Ti2 O3 Ti2 -58.79(15) . . . 2_656 ?
Eu1 O4 C6 O9 18(3) 2_656 . . . ?
Eu1 O4 C6 C32 -163.9(13) 2_656 . . . ?
Eu1 O6 C1 O8 27(3) . . . . ?
Eu1 O6 C1 C24 -146.2(18) . . . . ?
Eu1 O6 C1 C24A -161.4(19) . . . . ?
Eu1 N1 C8 C10 3(3) . . . . ?
Eu1 N1 C8 C12 179.3(15) . . . . ?
Eu1 N1 C30 C11 -174.6(13) . . . . ?
Eu1 N3 C10 C8 2(3) . . . . ?
Eu1 N3 C10 C14 178.8(15) . . . . ?
Eu1 N3 C20 C18 -180(2) . . . . ?
Eu1 O11 C5 O2 -35(3) . . . . ?
Eu1 O11 C5 C42 146.3(14) . . . . ?
Eu1 O13 C36 O14 -18(3) 2_656 . . . ?
Eu1 O13 C36 C23 165(2) 2_656 . . . ?
Eu1 O13 C36 C23A 151.0(19) 2_656 . . . ?
Ti1 Ti2 O7 Eu1 143.7(6) . . . 2_656 ?
Ti1 Ti2 O3 Ti2 0.28(12) . . . 2_656 ?
Ti1 O14 C36 O13 -18(3) . . . . ?
Ti1 O14 C36 C23 158(2) . . . . ?
Ti1 O14 C36 C23A 172.7(18) . . . . ?
Ti1 O2 C5 O11 9(3) . . . . ?
Ti1 O2 C5 C42 -172.1(12) . . . . ?
Ti1 O5 C16 O1 4.1(18) . . . . ?
Ti1 O5 C16 C26 -174.8(9) . . . . ?
Ti2 Ti1 O10 Ti1 0.29(12) . . . 2_656 ?
Ti2 Ti1 O12 Eu1 134.8(5) . . . . ?
Ti2 Ti1 O7 Eu1 -143.4(6) . . . 2_656 ?
Ti2 O1 C16 O5 -5.3(18) . . . . ?
Ti2 O1 C16 C26 173.7(9) . . . . ?
Ti2 O8 C1 O6 -8(3) . . . . ?
Ti2 O8 C1 C24 166.0(13) . . . . ?
Ti2 O8 C1 C24A -179.2(19) . . . . ?
Ti2 O9 C6 O4 18(3) . . . . ?
Ti2 O9 C6 C32 -160.2(13) . . . . ?
O1 Ti2 O7 Eu1 -138.3(5) . . . 2_656 ?
O1 Ti2 O7 Ti1 78.0(4) . . . . ?
O1 C16 C26 C34 154.4(16) . . . . ?
O1 C16 C26 C13 -91(2) . . . . ?
O1 C16 C26 C15 32(2) . . . . ?
O1 C16 C26 C13A -144(4) . . . . ?
O1 C16 C26 C15A -17(4) . . . . ?
O1 C16 C26 C34A 98(3) . . . . ?
O4 C6 C32 C22 -47(2) . . . . ?
O4 C6 C32 C35 64(3) . . . . ?
O4 C6 C32 C41 -168(3) . . . . ?
O4 C6 C32 C35A 127(3) . . . . ?
O4 C6 C32 C41A -123(3) . . . . ?
O4 C6 C32 C22A 8(4) . . . . ?
O6 C1 C24 C44 1(3) . . . . ?
O6 C1 C24 C39 -117(3) . . . . ?
O6 C1 C24 C45 120(3) . . . . ?
O6 C1 C24A C45A -153(4) . . . . ?
O6 C1 C24A C39A -26(4) . . . . ?
O6 C1 C24A C44A 92(4) . . . . ?
O8 Ti2 O3 Ti2 -136.1(4) . . . 2_656 ?
O8 C1 C24 C44 -173(2) . . . . ?
O8 C1 C24 C39 69(3) . . . . ?
O8 C1 C24 C45 -54(3) . . . . ?
O8 C1 C24A C45A 19(5) . . . . ?
O8 C1 C24A C39A 146(3) . . . . ?
O8 C1 C24A C44A -96(4) . . . . ?
O10 Ti1 O12 Eu1 26.6(6) . . . . ?
O10 Ti1 O12 Ti2 -108.2(4) . . . . ?
O10 Ti1 O7 Eu1 -33.4(6) . . . 2_656 ?
O10 Ti1 O7 Ti2 110.0(4) . . . . ?
O12 Ti1 O10 Ti1 42.6(3) . . . 2_656 ?
O12 Ti1 O7 Eu1 -132.3(5) . . . 2_656 ?
O12 Ti1 O7 Ti2 11.1(3) . . . . ?
O12 Ti2 O7 Eu1 132.7(5) . . . 2_656 ?
O12 Ti2 O7 Ti1 -11.1(3) . . . . ?
O12 Ti2 O3 Ti2 -41.5(3) . . . 2_656 ?
O14 Ti1 O10 Ti1 -132.1(3) . . . 2_656 ?
O14 Ti1 O12 Eu1 180(100) . . . . ?
O14 Ti1 O12 Ti2 45(2) . . . . ?
O14 Ti1 O7 Eu1 57.3(6) . . . 2_656 ?
O14 Ti1 O7 Ti2 -159.2(4) . . . . ?
O14 C36 C23 C29 108(3) . . . . ?
O14 C36 C23 C37 -6(4) . . . . ?
O14 C36 C23 C43 -133(3) . . . . ?
O14 C36 C23A C43A 143(3) . . . . ?
O14 C36 C23A C37A -93(3) . . . . ?
O14 C36 C23A C29A 21(3) . . . . ?
O7 Ti1 O10 Ti1 -40.5(3) . . . 2_656 ?
O7 Ti1 O12 Eu1 123.9(5) . . . . ?
O7 Ti1 O12 Ti2 -10.9(3) . . . . ?
O7 Ti2 O3 Ti2 40.7(3) . . . 2_656 ?
O2 Ti1 O10 Ti1 135.4(4) . . . 2_656 ?
O2 Ti1 O12 Eu1 -65.3(6) . . . . ?
O2 Ti1 O12 Ti2 159.9(4) . . . . ?
O2 Ti1 O7 Eu1 169(2) . . . 2_656 ?
O2 Ti1 O7 Ti2 -48(3) . . . . ?
C4 C42 C5 O2 -71(2) . . . . ?
C4 C42 C5 O11 107(2) . . . . ?
O9 Ti2 O7 Eu1 -56.8(5) . . . 2_656 ?
O9 Ti2 O7 Ti1 159.5(4) . . . . ?
O9 Ti2 O3 Ti2 131.5(3) . . . 2_656 ?
O9 C6 C32 C22 131.3(19) . . . . ?
O9 C6 C32 C35 -119(2) . . . . ?
O9 C6 C32 C41 10(3) . . . . ?
O9 C6 C32 C35A -55(3) . . . . ?
O9 C6 C32 C41A 55(3) . . . . ?
O9 C6 C32 C22A -174(3) . . . . ?
N1 C8 C10 N3 -3(3) . . . . ?
N1 C8 C10 C14 179.8(19) . . . . ?
N1 C8 C12 C40 -5(3) . . . . ?
N1 C30 C11 C40 -5(3) . . . . ?
N1 C30 C11 C19 175.6(18) . . . . ?
O5 Ti1 O10 Ti1 -172(2) . . . 2_656 ?
O5 Ti1 O12 Eu1 -147.0(5) . . . . ?
O5 Ti1 O12 Ti2 78.2(4) . . . . ?
O5 Ti1 O7 Eu1 138.1(5) . . . 2_656 ?
O5 Ti1 O7 Ti2 -78.4(4) . . . . ?
O5 C16 C26 C34 -26.6(19) . . . . ?
O5 C16 C26 C13 88(2) . . . . ?
O5 C16 C26 C15 -149.0(17) . . . . ?
O5 C16 C26 C13A 35(4) . . . . ?
O5 C16 C26 C15A 162(3) . . . . ?
O5 C16 C26 C34A -83(3) . . . . ?
N3 C10 C14 C38 2(3) . . . . ?
O3 Ti2 O7 Eu1 35.4(5) . . . 2_656 ?
O3 Ti2 O7 Ti1 -108.3(4) . . . . ?
C8 N1 C30 C11 2(3) . . . . ?
C8 C10 C14 C38 179(2) . . . . ?
C8 C12 C40 C11 2(3) . . . . ?
C8 C12 C40 C3 -176.2(17) . . . . ?
C10 N3 C20 C18 1(4) . . . . ?
C10 C8 C12 C40 172(2) . . . . ?
C10 C14 C38 C18 0(4) . . . . ?
O13 C36 C23 C29 -76(3) . . . . ?
O13 C36 C23 C37 170(3) . . . . ?
O13 C36 C23 C43 43(4) . . . . ?
O13 C36 C23A C43A -27(4) . . . . ?
O13 C36 C23A C37A 97(3) . . . . ?
O13 C36 C23A C29A -149(2) . . . . ?
C12 C8 C10 N3 -179.3(19) . . . . ?
C12 C8 C10 C14 3(3) . . . . ?
C12 C40 C11 C30 2(2) . . . . ?
C12 C40 C11 C19 -178.0(16) . . . . ?
C12 C40 C3 C7 177.2(17) . . . . ?
C20 N3 C10 C8 -179(2) . . . . ?
C20 N3 C10 C14 -2(3) . . . . ?
C20 C18 C38 C14 0(4) . . . . ?
C28 C7 C31 C33 149.2(13) . . . . ?
C28 C7 C31 C17 -82.9(17) . . . . ?
C28 C7 C31 C19 28.6(13) . . . . ?
C30 N1 C8 C10 -174.2(19) . . . . ?
C30 N1 C8 C12 2(3) . . . . ?
C30 C11 C19 C28 -132.7(18) . . . . ?
C30 C11 C19 C31 134.6(17) . . . . ?
C38 C18 C20 N3 0(4) . . . . ?
C40 C11 C19 C28 47.7(18) . . . . ?
C40 C11 C19 C31 -44.9(18) . . . . ?
C40 C3 C7 C28 -46.8(18) . . . . ?
C40 C3 C7 C31 48.4(18) . . . . ?
C11 C40 C3 C7 -1(2) . . . . ?
C3 C40 C11 C30 -179.2(16) . . . . ?
C3 C40 C11 C19 0(2) . . . . ?
C3 C7 C31 C33 38.5(19) . . . . ?
C3 C7 C31 C17 166.4(15) . . . . ?
C3 C7 C31 C19 -82.1(14) . . . . ?
C25 C42 C5 O2 47(2) . . . . ?
C25 C42 C5 O11 -134.1(19) . . . . ?
C7 C28 C19 C11 -81.3(14) . . . . ?
C7 C28 C19 C31 28.2(13) . . . . ?
C7 C31 C19 C28 -29.0(14) . . . . ?
C7 C31 C19 C11 77.3(14) . . . . ?
C9 C42 C5 O2 166.9(17) . . . . ?
C9 C42 C5 O11 -14(3) . . . . ?
C33 C31 C19 C28 -145.5(17) . . . . ?
C33 C31 C19 C11 -39(2) . . . . ?
C17 C31 C19 C28 84.9(18) . . . . ?
C17 C31 C19 C11 -168.7(15) . . . . ?
C19 C28 C7 C3 84.5(15) . . . . ?
C19 C28 C7 C31 -28.5(13) . . . . ?
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 0.187 0.500 174 42 '1.5 MeCN,1 H2O'
2 1.000 0.687 0.500 174 42 '1.5 MeCN,1 H2O'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.931(12)
2 0.069(12)
