#------------------------------------------------------------------------------
#$Date: 2023-07-12 01:03:05 +0300 (Wed, 12 Jul 2023) $
#$Revision: 285158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131879.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_7131879
loop_
_publ_author_name
'Demakov, Pavel A.'
'Dybtsev, Danil N.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Diastereoselective guest-shape dependent [2+2]-photodimerization of
 2-cyclopenten-1-one trapped within a metal-organic framework.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc02162a
_journal_year                    2023
_chemical_formula_sum            'C69 H69 Eu2 N O20 S6'
_chemical_formula_weight         1728.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-02 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                99.409(2)
_cell_angle_beta                 101.617(2)
_cell_angle_gamma                101.594(2)
_cell_formula_units_Z            1
_cell_length_a                   12.0510(3)
_cell_length_b                   12.0871(4)
_cell_length_c                   12.9978(3)
_cell_measurement_reflns_used    10634
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.64
_cell_volume                     1775.15(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.456
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     1062
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0501P)²+5.8768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5653
_reflns_number_total             6254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02162a2.cif
_cod_data_source_block           dp700-2_auto
_cod_database_code               7131879
_shelx_shelxl_version_number     2018/3
_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_min   0.567
_shelx_estimated_absorpt_t_max   0.841
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.17379(2) 0.51464(2) 0.53758(2) 0.02181(10) Uani 1 1 d . . . . .
O1M O 0.3366(4) 0.5909(4) 0.4623(3) 0.0421(9) Uani 1 1 d . U . . .
C11M C 0.4179(7) 0.6688(7) 0.4664(7) 0.0388(15) Uani 0.8 1 d . U P A 1
C12M C 0.4961(9) 0.6688(8) 0.3889(9) 0.053(2) Uani 0.8 1 d . U P A 1
H12A H 0.450873 0.658628 0.314012 0.063 Uiso 0.8 1 calc R U P A 1
H12B H 0.538913 0.607197 0.393153 0.063 Uiso 0.8 1 calc R U P A 1
C13M C 0.5811(7) 0.7916(8) 0.4297(8) 0.0532(17) Uani 0.8 1 d . U P A 1
H13A H 0.663289 0.785644 0.446783 0.064 Uiso 0.8 1 calc R U P A 1
H13B H 0.571123 0.838718 0.374488 0.064 Uiso 0.8 1 calc R U P A 1
C14M C 0.5492(11) 0.8437(10) 0.5277(9) 0.055(2) Uani 0.8 1 d . U P A 1
C15M C 0.4566(7) 0.7736(7) 0.5465(7) 0.0463(16) Uani 0.8 1 d . U P A 1
H15M H 0.422102 0.791433 0.604813 0.056 Uiso 0.8 1 calc R U P A 1
C16M C 0.6179(9) 0.9601(8) 0.5921(9) 0.075(3) Uani 0.8 1 d . U P A 1
H16A H 0.584963 0.981592 0.653322 0.113 Uiso 0.8 1 calc R U P A 1
H16B H 0.614528 1.017251 0.546818 0.113 Uiso 0.8 1 calc R U P A 1
H16C H 0.699364 0.957636 0.618343 0.113 Uiso 0.8 1 calc R U P A 1
C11' C 0.412(3) 0.703(3) 0.502(3) 0.045(3) Uani 0.2 1 d D U P A 2
H11' H 0.400744 0.748078 0.564179 0.054 Uiso 0.2 1 calc R U P A 2
N11' N 0.4936(18) 0.7479(19) 0.4614(17) 0.049(2) Uani 0.2 1 d D U P A 2
C12' C 0.515(4) 0.697(3) 0.376(3) 0.050(3) Uani 0.2 1 d D U P A 2
H12C H 0.535802 0.625085 0.387234 0.074 Uiso 0.2 1 calc R U P A 2
H12D H 0.580187 0.747780 0.358852 0.074 Uiso 0.2 1 calc R U P A 2
H12E H 0.445646 0.680157 0.316321 0.074 Uiso 0.2 1 calc R U P A 2
C13' C 0.562(4) 0.848(3) 0.502(4) 0.056(3) Uani 0.2 1 d D U P A 2
H13C H 0.547571 0.878242 0.571511 0.085 Uiso 0.2 1 calc R U P A 2
H13D H 0.546975 0.900225 0.453305 0.085 Uiso 0.2 1 calc R U P A 2
H13E H 0.643040 0.842170 0.512031 0.085 Uiso 0.2 1 calc R U P A 2
O2M O 0.2313(4) 0.3519(4) 0.4464(3) 0.0427(10) Uani 1 1 d . U . . .
C21M C 0.2358(10) 0.3069(9) 0.3570(9) 0.0486(19) Uani 0.7 1 d . U P B 1
C22M C 0.3293(10) 0.3538(9) 0.2964(7) 0.0546(19) Uani 0.7 1 d . U P B 1
H22A H 0.324672 0.431338 0.283233 0.066 Uiso 0.7 1 calc R U P B 1
H22B H 0.409276 0.357633 0.337102 0.066 Uiso 0.7 1 calc R U P B 1
C23M C 0.2937(12) 0.2618(13) 0.1893(9) 0.061(2) Uani 0.7 1 d . U P B 1
H23A H 0.268610 0.296587 0.127318 0.073 Uiso 0.7 1 calc R U P B 1
H23B H 0.359609 0.227619 0.178455 0.073 Uiso 0.7 1 calc R U P B 1
C24M C 0.1991(11) 0.1765(10) 0.2013(9) 0.066(2) Uani 0.7 1 d . U P B 1
C25M C 0.1700(12) 0.2000(12) 0.2989(9) 0.065(2) Uani 0.7 1 d . U P B 1
H25M H 0.113367 0.149991 0.322358 0.078 Uiso 0.7 1 calc R U P B 1
C26M C 0.1418(13) 0.0678(12) 0.1170(11) 0.090(4) Uani 0.7 1 d . U P B 1
H26A H 0.067354 0.031398 0.130666 0.135 Uiso 0.7 1 calc R U P B 1
H26B H 0.193053 0.014332 0.119642 0.135 Uiso 0.7 1 calc R U P B 1
H26C H 0.127559 0.086882 0.045814 0.135 Uiso 0.7 1 calc R U P B 1
C21' C 0.277(2) 0.340(2) 0.3684(19) 0.053(3) Uani 0.3 1 d D U P B 2
H21' H 0.345912 0.398067 0.374825 0.064 Uiso 0.3 1 calc R U P B 2
N21' N 0.2474(14) 0.2619(13) 0.2811(12) 0.056(2) Uani 0.3 1 d D U P B 2
C22' C 0.145(2) 0.193(2) 0.256(2) 0.067(3) Uani 0.3 1 d D U P B 2
H22C H 0.150201 0.118990 0.274201 0.101 Uiso 0.3 1 calc R U P B 2
H22D H 0.111992 0.181524 0.178085 0.101 Uiso 0.3 1 calc R U P B 2
H22E H 0.094281 0.227547 0.294864 0.101 Uiso 0.3 1 calc R U P B 2
C23' C 0.319(3) 0.252(3) 0.221(2) 0.065(3) Uani 0.3 1 d D U P B 2
H23C H 0.278424 0.245106 0.145847 0.097 Uiso 0.3 1 calc R U P B 2
H23D H 0.347445 0.182212 0.227594 0.097 Uiso 0.3 1 calc R U P B 2
H23E H 0.384717 0.319769 0.242997 0.097 Uiso 0.3 1 calc R U P B 2
O11 O 0.3442(3) 0.5899(3) 0.6899(3) 0.0322(8) Uani 1 1 d . . . . .
C11 C 0.3269(4) 0.4977(5) 0.7249(4) 0.0281(11) Uani 1 1 d . . . . .
O12 O 0.2535(3) 0.4070(3) 0.6709(3) 0.0333(8) Uani 1 1 d . . . . .
C12 C 0.3944(4) 0.4986(5) 0.8338(4) 0.0294(11) Uani 1 1 d . U . . .
C14 C 0.5218(5) 0.5578(5) 1.0066(4) 0.0345(11) Uani 1 1 d . U . . .
C15 C 0.6022(16) 0.5918(17) 1.1168(19) 0.041(4) Uani 0.474(8) 1 d . U P C 1
H15 H 0.646238 0.668596 1.148744 0.049 Uiso 0.474(8) 1 calc R U P C 1
S11 S 0.4864(6) 0.6242(4) 0.9095(6) 0.0484(15) Uani 0.474(8) 1 d . U P C 1
S12 S 0.6154(4) 0.6286(3) 1.1227(4) 0.0371(11) Uani 0.526(8) 1 d . U P C 2
C13 C 0.4672(18) 0.5917(17) 0.9070(19) 0.038(3) Uani 0.526(8) 1 d . U P C 2
H13 H 0.481287 0.668549 0.895833 0.046 Uiso 0.526(8) 1 calc R U P C 2
O21 O -0.0036(3) 0.3731(3) 0.5031(3) 0.0263(7) Uani 1 1 d . . . . .
C21 C -0.0820(4) 0.2801(4) 0.4747(4) 0.0232(10) Uani 1 1 d . . . . .
O22 O -0.1869(3) 0.2780(3) 0.4415(3) 0.0319(8) Uani 1 1 d . . . . .
C22 C -0.0482(4) 0.1698(4) 0.4820(4) 0.0253(10) Uani 1 1 d . . . . .
C23 C 0.0590(5) 0.1551(4) 0.5265(4) 0.0285(11) Uani 1 1 d . . . . .
H23 H 0.127203 0.216057 0.555782 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0549(4) 0.0365(4) 0.5231(4) 0.0269(10) Uani 1 1 d . . . . .
S22 S 0.15530(11) -0.04106(11) 0.56366(12) 0.0339(3) Uani 1 1 d . . . . .
O31 O 0.0999(3) 0.4934(3) 0.3481(3) 0.0293(8) Uani 1 1 d . . . . .
C31 C 0.0004(5) 0.4725(4) 0.2845(4) 0.0268(11) Uani 1 1 d . . . . .
O32 O -0.0963(3) 0.4481(3) 0.3071(3) 0.0280(8) Uani 1 1 d . . . . .
C32 C -0.0012(5) 0.4791(5) 0.1709(4) 0.0300(11) Uani 1 1 d . U . . .
C34 C -0.0588(5) 0.4981(5) -0.0049(4) 0.0367(12) Uani 1 1 d . U . . .
C33 C -0.1175(11) 0.4758(11) 0.0860(10) 0.038(2) Uani 0.857(7) 1 d . U P D 1
H33 H -0.196626 0.464027 0.090343 0.046 Uiso 0.857(7) 1 calc R U P D 1
S32 S -0.12815(16) 0.50939(18) -0.12903(15) 0.0362(6) Uani 0.857(7) 1 d . U P D
1
S31 S -0.0834(15) 0.4944(18) 0.0981(17) 0.040(3) Uani 0.143(7) 1 d . U P D 2
C35 C -0.092(5) 0.5106(19) -0.133(5) 0.039(5) Uani 0.143(7) 1 d . U P D 2
H35 H -0.167077 0.510260 -0.172852 0.046 Uiso 0.143(7) 1 calc R U P D 2
O1G O 0.4343(8) 0.0525(9) 0.1629(9) 0.152(3) Uani 1 1 d D U . . .
C11G C 0.5295(9) 0.0351(8) 0.1615(10) 0.104(3) Uani 1 1 d D U . . .
C12G C 0.5553(8) -0.0779(7) 0.1248(9) 0.087(2) Uani 1 1 d D U . . .
H1G1 H 0.543896 -0.128578 0.176309 0.105 Uiso 1 1 calc R U . . .
H1G2 H 0.504091 -0.117636 0.053217 0.105 Uiso 1 1 calc R U . . .
C13G C 0.6788(8) -0.0492(7) 0.1195(8) 0.086(2) Uani 1 1 d D U . . .
H1G3 H 0.686019 -0.071199 0.044792 0.104 Uiso 1 1 calc R U . . .
H1G4 H 0.725396 -0.089494 0.165594 0.104 Uiso 1 1 calc R U . . .
C14G C 0.7182(8) 0.0781(7) 0.1595(7) 0.078(2) Uani 1 1 d D U . . .
C15G C 0.6358(8) 0.1234(8) 0.1831(7) 0.082(2) Uani 1 1 d D U . . .
H1G5 H 0.644178 0.203203 0.210600 0.098 Uiso 1 1 calc R U . . .
C16G C 0.8413(9) 0.1374(10) 0.1742(9) 0.106(3) Uani 1 1 d D U . . .
H1G6 H 0.851547 0.220784 0.198546 0.159 Uiso 1 1 calc R U . . .
H1G7 H 0.863676 0.122422 0.105772 0.159 Uiso 1 1 calc R U . . .
H1G8 H 0.890647 0.108632 0.228082 0.159 Uiso 1 1 calc R U . . .
O2G O -0.1551(10) -0.2346(11) 0.0632(10) 0.110(3) Uani 0.664(7) 1 d D U P E 1
C21G C -0.0559(12) -0.2217(17) 0.1132(11) 0.104(3) Uani 0.664(7) 1 d D U P E 1
C22G C -0.0127(14) -0.2132(19) 0.2309(12) 0.111(3) Uani 0.664(7) 1 d D U P E 1
H2G1 H -0.028123 -0.143789 0.272064 0.133 Uiso 0.664(7) 1 calc R U P E 1
H2G2 H -0.053528 -0.282174 0.252291 0.133 Uiso 0.664(7) 1 calc R U P E 1
C23G C 0.1128(14) -0.205(2) 0.2534(12) 0.115(3) Uani 0.664(7) 1 d D U P E 1
H2G3 H 0.157521 -0.129194 0.298495 0.138 Uiso 0.664(7) 1 calc R U P E 1
H2G4 H 0.132489 -0.266832 0.290501 0.138 Uiso 0.664(7) 1 calc R U P E 1
C24G C 0.1371(13) -0.2212(17) 0.1470(13) 0.115(3) Uani 0.664(7) 1 d D U P E 1
C25G C 0.0464(14) -0.2358(16) 0.0685(13) 0.106(3) Uani 0.664(7) 1 d D U P E 1
H2G5 H 0.045284 -0.252720 -0.005783 0.128 Uiso 0.664(7) 1 calc R U P E 1
C26G C 0.2521(13) -0.2279(18) 0.1297(17) 0.128(4) Uani 0.664(7) 1 d D U P E 1
H2G6 H 0.248556 -0.240238 0.052595 0.193 Uiso 0.664(7) 1 calc R U P E 1
H2G7 H 0.275281 -0.292446 0.157876 0.193 Uiso 0.664(7) 1 calc R U P E 1
H2G8 H 0.309337 -0.155600 0.167131 0.193 Uiso 0.664(7) 1 calc R U P E 1
O3G O 0.3424(18) -0.216(2) 0.251(2) 0.128(5) Uani 0.336(7) 1 d D U P E 2
C31G C 0.250(2) -0.209(3) 0.201(2) 0.117(4) Uani 0.336(7) 1 d D U P E 2
C32G C 0.214(2) -0.169(3) 0.099(2) 0.116(4) Uani 0.336(7) 1 d D U P E 2
H3G1 H 0.265816 -0.093737 0.101467 0.139 Uiso 0.336(7) 1 calc R U P E 2
H3G2 H 0.218698 -0.225829 0.036862 0.139 Uiso 0.336(7) 1 calc R U P E 2
C33G C 0.093(2) -0.158(3) 0.089(2) 0.112(4) Uani 0.336(7) 1 d D U P E 2
H3G3 H 0.040562 -0.208146 0.021306 0.134 Uiso 0.336(7) 1 calc R U P E 2
H3G4 H 0.087793 -0.077380 0.090995 0.134 Uiso 0.336(7) 1 calc R U P E 2
C34G C 0.064(2) -0.199(3) 0.186(2) 0.110(3) Uani 0.336(7) 1 d D U P E 2
C35G C 0.154(3) -0.212(4) 0.253(3) 0.113(4) Uani 0.336(7) 1 d D U P E 2
H3G5 H 0.156383 -0.221004 0.324801 0.135 Uiso 0.336(7) 1 calc R U P E 2
C36G C -0.059(2) -0.207(4) 0.195(3) 0.110(4) Uani 0.336(7) 1 d D U P E 2
H3G6 H -0.079424 -0.262224 0.239696 0.164 Uiso 0.336(7) 1 calc R U P E 2
H3G7 H -0.112229 -0.233682 0.122982 0.164 Uiso 0.336(7) 1 calc R U P E 2
H3G8 H -0.067089 -0.130981 0.227466 0.164 Uiso 0.336(7) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O21 Eu1 O31 77.96(12) . . ?
O21 Eu1 O32 73.91(12) . 2_566 ?
O31 Eu1 O32 134.77(12) . 2_566 ?
O21 Eu1 O2M 81.11(14) . . ?
O31 Eu1 O2M 72.13(13) . . ?
O32 Eu1 O2M 135.11(13) 2_566 . ?
O21 Eu1 O22 123.90(11) . 2_566 ?
O31 Eu1 O22 88.54(12) . 2_566 ?
O32 Eu1 O22 78.94(12) 2_566 2_566 ?
O2M Eu1 O22 145.05(13) . 2_566 ?
O21 Eu1 O11 134.82(11) . . ?
O31 Eu1 O11 145.75(12) . . ?
O32 Eu1 O11 74.58(12) 2_566 . ?
O2M Eu1 O11 99.74(14) . . ?
O22 Eu1 O11 79.87(12) 2_566 . ?
O21 Eu1 O1M 144.48(13) . . ?
O31 Eu1 O1M 71.95(13) . . ?
O32 Eu1 O1M 141.53(13) 2_566 . ?
O2M Eu1 O1M 72.12(14) . . ?
O22 Eu1 O1M 74.31(13) 2_566 . ?
O11 Eu1 O1M 73.90(13) . . ?
O21 Eu1 O12 86.21(12) . . ?
O31 Eu1 O12 141.06(12) . . ?
O32 Eu1 O12 71.27(12) 2_566 . ?
O2M Eu1 O12 70.39(12) . . ?
O22 Eu1 O12 129.13(12) 2_566 . ?
O11 Eu1 O12 53.21(12) . . ?
O1M Eu1 O12 105.61(14) . . ?
O21 Eu1 O21 74.36(12) . 2_566 ?
O31 Eu1 O21 68.83(11) . 2_566 ?
O32 Eu1 O21 69.88(11) 2_566 2_566 ?
O2M Eu1 O21 137.20(13) . 2_566 ?
O22 Eu1 O21 50.25(11) 2_566 2_566 ?
O11 Eu1 O21 122.45(11) . 2_566 ?
O1M Eu1 O21 110.51(12) . 2_566 ?
O12 Eu1 O21 140.01(11) . 2_566 ?
O21 Eu1 C11 109.88(14) . . ?
O31 Eu1 C11 156.24(13) . . ?
O32 Eu1 C11 68.36(13) 2_566 . ?
O2M Eu1 C11 86.66(14) . . ?
O22 Eu1 C11 103.91(14) 2_566 . ?
O11 Eu1 C11 26.79(14) . . ?
O1M Eu1 C11 91.75(14) . . ?
O12 Eu1 C11 26.63(14) . . ?
O21 Eu1 C11 134.48(12) 2_566 . ?
O21 Eu1 C21 99.60(13) . 2_566 ?
O31 Eu1 C21 77.30(12) . 2_566 ?
O32 Eu1 C21 73.41(12) 2_566 2_566 ?
O2M Eu1 C21 148.59(13) . 2_566 ?
O22 Eu1 C21 24.77(12) 2_566 2_566 ?
O11 Eu1 C21 101.47(13) . 2_566 ?
O1M Eu1 C21 91.88(14) . 2_566 ?
O12 Eu1 C21 140.96(12) . 2_566 ?
O21 Eu1 C21 25.49(12) 2_566 2_566 ?
C11 Eu1 C21 121.52(14) . 2_566 ?
O21 Eu1 Eu1 39.99(8) . 2_566 ?
O31 Eu1 Eu1 68.70(8) . 2_566 ?
O32 Eu1 Eu1 66.92(8) 2_566 2_566 ?
O2M Eu1 Eu1 113.52(11) . 2_566 ?
O22 Eu1 Eu1 84.27(8) 2_566 2_566 ?
O11 Eu1 Eu1 140.47(9) . 2_566 ?
O1M Eu1 Eu1 135.31(10) . 2_566 ?
O12 Eu1 Eu1 118.20(9) . 2_566 ?
O21 Eu1 Eu1 34.37(7) 2_566 2_566 ?
C11 Eu1 Eu1 131.83(10) . 2_566 ?
C21 Eu1 Eu1 59.69(10) 2_566 2_566 ?
C11M O1M Eu1 148.3(5) . . ?
C11' O1M Eu1 123.9(12) . . ?
O1M C11M C15M 125.1(7) . . ?
O1M C11M C12M 124.8(8) . . ?
C15M C11M C12M 110.1(7) . . ?
C11M C12M C13M 102.3(7) . . ?
C11M C12M H12A 111.3 . . ?
C13M C12M H12A 111.3 . . ?
C11M C12M H12B 111.3 . . ?
C13M C12M H12B 111.3 . . ?
H12A C12M H12B 109.2 . . ?
C14M C13M C12M 105.4(7) . . ?
C14M C13M H13A 110.7 . . ?
C12M C13M H13A 110.7 . . ?
C14M C13M H13B 110.7 . . ?
C12M C13M H13B 110.7 . . ?
H13A C13M H13B 108.8 . . ?
C15M C14M C13M 111.7(9) . . ?
C15M C14M C16M 128.2(10) . . ?
C13M C14M C16M 120.1(9) . . ?
C14M C15M C11M 110.3(8) . . ?
C14M C15M H15M 124.8 . . ?
C11M C15M H15M 124.8 . . ?
C14M C16M H16A 109.5 . . ?
C14M C16M H16B 109.5 . . ?
H16A C16M H16B 109.5 . . ?
C14M C16M H16C 109.5 . . ?
H16A C16M H16C 109.5 . . ?
H16B C16M H16C 109.5 . . ?
N11' C11' O1M 126(2) . . ?
N11' C11' H11' 117.1 . . ?
O1M C11' H11' 117.1 . . ?
C11' N11' C12' 123.1(17) . . ?
C11' N11' C13' 123.6(18) . . ?
C12' N11' C13' 113(3) . . ?
N11' C12' H12C 109.5 . . ?
N11' C12' H12D 109.5 . . ?
H12C C12' H12D 109.5 . . ?
N11' C12' H12E 109.5 . . ?
H12C C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
N11' C13' H13C 109.5 . . ?
N11' C13' H13D 109.5 . . ?
H13C C13' H13D 109.5 . . ?
N11' C13' H13E 109.5 . . ?
H13C C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C21M O2M Eu1 140.7(6) . . ?
C21' O2M Eu1 132.0(13) . . ?
O2M C21M C25M 125.6(11) . . ?
O2M C21M C22M 125.1(9) . . ?
C25M C21M C22M 108.9(9) . . ?
C23M C22M C21M 102.3(9) . . ?
C23M C22M H22A 111.3 . . ?
C21M C22M H22A 111.3 . . ?
C23M C22M H22B 111.3 . . ?
C21M C22M H22B 111.3 . . ?
H22A C22M H22B 109.2 . . ?
C24M C23M C22M 104.7(9) . . ?
C24M C23M H23A 110.8 . . ?
C22M C23M H23A 110.8 . . ?
C24M C23M H23B 110.8 . . ?
C22M C23M H23B 110.8 . . ?
H23A C23M H23B 108.9 . . ?
C25M C24M C23M 114.1(11) . . ?
C25M C24M C26M 123.6(12) . . ?
C23M C24M C26M 122.2(11) . . ?
C21M C25M C24M 109.6(12) . . ?
C21M C25M H25M 125.2 . . ?
C24M C25M H25M 125.2 . . ?
C24M C26M H26A 109.5 . . ?
C24M C26M H26B 109.5 . . ?
H26A C26M H26B 109.5 . . ?
C24M C26M H26C 109.5 . . ?
H26A C26M H26C 109.5 . . ?
H26B C26M H26C 109.5 . . ?
O2M C21' N21' 130.7(19) . . ?
O2M C21' H21' 114.7 . . ?
N21' C21' H21' 114.7 . . ?
C23' N21' C21' 120.7(15) . . ?
C23' N21' C22' 120(2) . . ?
C21' N21' C22' 118.9(14) . . ?
N21' C22' H22C 109.5 . . ?
N21' C22' H22D 109.5 . . ?
H22C C22' H22D 109.5 . . ?
N21' C22' H22E 109.5 . . ?
H22C C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
N21' C23' H23C 109.5 . . ?
N21' C23' H23D 109.5 . . ?
H23C C23' H23D 109.5 . . ?
N21' C23' H23E 109.5 . . ?
H23C C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C11 O11 Eu1 92.6(3) . . ?
O12 C11 O11 122.2(4) . . ?
O12 C11 C12 119.6(5) . . ?
O11 C11 C12 118.2(5) . . ?
O12 C11 Eu1 62.4(2) . . ?
O11 C11 Eu1 60.6(2) . . ?
C12 C11 Eu1 169.9(3) . . ?
C11 O12 Eu1 90.9(3) . . ?
C15 C12 C11 128.2(11) 2_667 . ?
C13 C12 C11 127.2(10) . . ?
C15 C12 S11 112.5(11) 2_667 . ?
C11 C12 S11 119.2(4) . . ?
C15 C12 S12 9.1(11) 2_667 2_667 ?
C11 C12 S12 119.1(4) . 2_667 ?
S11 C12 S12 121.5(4) . 2_667 ?
C14 C14 C13 106.9(10) 2_667 . ?
C14 C14 C15 104.0(10) 2_667 . ?
C14 C14 S11 120.5(6) 2_667 . ?
C15 C14 S11 135.5(9) . . ?
C14 C14 S12 118.3(6) 2_667 . ?
C13 C14 S12 134.8(8) . . ?
C12 C15 C14 113.0(14) 2_667 . ?
C12 C15 H15 123.5 2_667 . ?
C14 C15 H15 123.5 . . ?
C14 S11 C12 89.9(4) . . ?
C14 S12 C12 89.6(3) . 2_667 ?
C12 C13 C14 111.5(14) . . ?
C12 C13 H13 124.3 . . ?
C14 C13 H13 124.3 . . ?
C21 O21 Eu1 164.3(3) . . ?
C21 O21 Eu1 87.7(3) . 2_566 ?
Eu1 O21 Eu1 105.64(12) . 2_566 ?
O22 C21 O21 122.1(4) . . ?
O22 C21 C22 118.9(4) . . ?
O21 C21 C22 118.9(4) . . ?
O22 C21 Eu1 55.4(2) . 2_566 ?
O21 C21 Eu1 66.8(3) . 2_566 ?
C22 C21 Eu1 173.7(3) . 2_566 ?
C21 O22 Eu1 99.8(3) . 2_566 ?
C23 C22 C21 127.7(5) . . ?
C23 C22 S22 113.4(4) . 2_556 ?
C21 C22 S22 118.9(4) . 2_556 ?
C22 C23 C24 110.8(5) . . ?
C22 C23 H23 124.6 . . ?
C24 C23 H23 124.6 . . ?
C24 C24 C23 114.1(5) 2_556 . ?
C24 C24 S22 110.8(5) 2_556 . ?
C23 C24 S22 135.1(4) . . ?
C24 S22 C22 90.9(2) . 2_556 ?
C31 O31 Eu1 136.1(3) . . ?
O32 C31 O31 126.9(4) . . ?
O32 C31 C32 116.8(4) . . ?
O31 C31 C32 116.2(4) . . ?
C31 O32 Eu1 137.2(3) . 2_566 ?
S31 C32 C35 107(3) . 2_565 ?
S31 C32 C31 128.9(10) . . ?
C35 C32 C31 123(3) 2_565 . ?
C31 C32 C33 122.2(6) . . ?
C31 C32 S32 119.2(4) . 2_565 ?
C33 C32 S32 118.6(6) . 2_565 ?
C34 C34 S31 108.2(9) 2_565 . ?
C34 C34 C33 121.3(7) 2_565 . ?
C34 C34 C35 98(2) 2_565 . ?
S31 C34 C35 154(2) . . ?
C34 C34 S32 113.0(5) 2_565 . ?
C33 C34 S32 125.4(6) . . ?
C34 C34 S31 36.6(6) 2_565 2_565 ?
C33 C34 S31 157.0(10) . 2_565 ?
S32 C34 S31 76.5(6) . 2_565 ?
C34 C33 C32 95.9(7) . . ?
C34 C33 H33 132.1 . . ?
C32 C33 H33 132.1 . . ?
C34 S32 C32 90.8(3) . 2_565 ?
C32 S31 C34 116.2(14) . . ?
C32 S31 C35 36.7(18) . 2_565 ?
C34 S31 C35 80(2) . 2_565 ?
C32 S31 C34 81.3(9) . 2_565 ?
C34 S31 C34 35.3(6) . 2_565 ?
C32 C35 C34 110(4) 2_565 . ?
C32 C35 S31 36.4(18) 2_565 2_565 ?
C34 C35 S31 74(2) . 2_565 ?
C32 C35 H35 124.9 2_565 . ?
C34 C35 H35 124.9 . . ?
S31 C35 H35 160.7 2_565 . ?
O1G C11G C15G 125.1(10) . . ?
O1G C11G C12G 126.6(10) . . ?
C15G C11G C12G 107.9(8) . . ?
C13G C12G C11G 105.0(7) . . ?
C13G C12G H1G1 110.7 . . ?
C11G C12G H1G1 110.7 . . ?
C13G C12G H1G2 110.7 . . ?
C11G C12G H1G2 110.7 . . ?
H1G1 C12G H1G2 108.8 . . ?
C12G C13G C14G 104.5(7) . . ?
C12G C13G H1G3 110.9 . . ?
C14G C13G H1G3 110.9 . . ?
C12G C13G H1G4 110.9 . . ?
C14G C13G H1G4 110.9 . . ?
H1G3 C13G H1G4 108.9 . . ?
C15G C14G C16G 127.2(9) . . ?
C15G C14G C13G 112.6(8) . . ?
C16G C14G C13G 120.1(9) . . ?
C14G C15G C11G 109.9(8) . . ?
C14G C15G H1G5 125.1 . . ?
C11G C15G H1G5 125.1 . . ?
C14G C16G H1G6 109.5 . . ?
C14G C16G H1G7 109.5 . . ?
H1G6 C16G H1G7 109.5 . . ?
C14G C16G H1G8 109.5 . . ?
H1G6 C16G H1G8 109.5 . . ?
H1G7 C16G H1G8 109.5 . . ?
O2G C21G C22G 127.9(15) . . ?
O2G C21G C25G 126.9(14) . . ?
C22G C21G C25G 104.1(12) . . ?
C23G C22G C21G 108.1(11) . . ?
C23G C22G H2G1 110.1 . . ?
C21G C22G H2G1 110.1 . . ?
C23G C22G H2G2 110.1 . . ?
C21G C22G H2G2 110.1 . . ?
H2G1 C22G H2G2 108.4 . . ?
C24G C23G C22G 103.7(11) . . ?
C24G C23G H2G3 111.0 . . ?
C22G C23G H2G3 111.0 . . ?
C24G C23G H2G4 111.0 . . ?
C22G C23G H2G4 111.0 . . ?
H2G3 C23G H2G4 109.0 . . ?
C25G C24G C23G 114.3(13) . . ?
C25G C24G C26G 122.7(14) . . ?
C23G C24G C26G 122.9(14) . . ?
C24G C25G C21G 109.2(13) . . ?
C24G C25G H2G5 125.4 . . ?
C21G C25G H2G5 125.4 . . ?
C24G C26G H2G6 109.5 . . ?
C24G C26G H2G7 109.5 . . ?
H2G6 C26G H2G7 109.5 . . ?
C24G C26G H2G8 109.5 . . ?
H2G6 C26G H2G8 109.5 . . ?
H2G7 C26G H2G8 109.5 . . ?
O3G C31G C35G 119(2) . . ?
O3G C31G C32G 133(3) . . ?
C35G C31G C32G 106.6(18) . . ?
C33G C32G C31G 107.5(13) . . ?
C33G C32G H3G1 110.2 . . ?
C31G C32G H3G1 110.2 . . ?
C33G C32G H3G2 110.2 . . ?
C31G C32G H3G2 110.2 . . ?
H3G1 C32G H3G2 108.5 . . ?
C32G C33G C34G 102.2(12) . . ?
C32G C33G H3G3 111.3 . . ?
C34G C33G H3G3 111.3 . . ?
C32G C33G H3G4 111.3 . . ?
C34G C33G H3G4 111.3 . . ?
H3G3 C33G H3G4 109.2 . . ?
C35G C34G C36G 131(2) . . ?
C35G C34G C33G 113(2) . . ?
C36G C34G C33G 115.6(17) . . ?
C34G C35G C31G 109(2) . . ?
C34G C35G H3G5 125.7 . . ?
C31G C35G H3G5 125.7 . . ?
C34G C36G H3G6 109.5 . . ?
C34G C36G H3G7 109.5 . . ?
H3G6 C36G H3G7 109.5 . . ?
C34G C36G H3G8 109.5 . . ?
H3G6 C36G H3G8 109.5 . . ?
H3G7 C36G H3G8 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 O21 2.364(3) . yes
Eu1 O31 2.397(3) . yes
Eu1 O32 2.405(3) 2_566 yes
Eu1 O2M 2.423(4) . yes
Eu1 O22 2.446(3) 2_566 yes
Eu1 O11 2.447(3) . yes
Eu1 O1M 2.449(4) . yes
Eu1 O12 2.488(3) . yes
Eu1 O21 2.692(3) 2_566 yes
Eu1 C11 2.807(5) . no
Eu1 C21 2.927(5) 2_566 no
Eu1 Eu1 4.0334(5) 2_566 no
O1M C11M 1.201(9) . yes
O1M C11' 1.42(3) . yes
C11M C15M 1.429(12) . yes
C11M C12M 1.512(12) . yes
C12M C13M 1.564(12) . yes
C12M H12A 0.9900 . ?
C12M H12B 0.9900 . ?
C13M C14M 1.483(14) . yes
C13M H13A 0.9900 . ?
C13M H13B 0.9900 . ?
C14M C15M 1.349(13) . yes
C14M C16M 1.495(14) . yes
C15M H15M 0.9500 . ?
C16M H16A 0.9800 . ?
C16M H16B 0.9800 . ?
C16M H16C 0.9800 . ?
C11' N11' 1.277(17) . yes
C11' H11' 0.9500 . ?
N11' C12' 1.278(18) . yes
N11' C13' 1.278(18) . yes
C12' H12C 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C13' H13C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
O2M C21M 1.216(11) . yes
O2M C21' 1.25(2) . yes
C21M C25M 1.377(17) . yes
C21M C22M 1.568(15) . yes
C22M C23M 1.556(15) . yes
C22M H22A 0.9900 . ?
C22M H22B 0.9900 . ?
C23M C24M 1.428(19) . yes
C23M H23A 0.9900 . ?
C23M H23B 0.9900 . ?
C24M C25M 1.384(16) . yes
C24M C26M 1.505(16) . yes
C25M H25M 0.9500 . ?
C26M H26A 0.9800 . ?
C26M H26B 0.9800 . ?
C26M H26C 0.9800 . ?
C21' N21' 1.287(17) . yes
C21' H21' 0.9500 . ?
N21' C23' 1.285(17) . yes
N21' C22' 1.287(17) . yes
C22' H22C 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C23' H23C 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
O11 C11 1.266(6) . yes
C11 O12 1.258(7) . yes
C11 C12 1.481(7) . yes
C12 C15 1.36(2) 2_667 yes
C12 C13 1.36(2) . yes
C12 S11 1.703(7) . yes
C12 S12 1.714(7) 2_667 yes
C14 C14 1.360(11) 2_667 yes
C14 C13 1.49(2) . yes
C14 C15 1.50(3) . yes
C14 S11 1.635(8) . yes
C14 S12 1.669(7) . yes
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
O21 C21 1.261(6) . yes
C21 O22 1.245(6) . yes
C21 C22 1.481(7) . yes
C22 C23 1.364(7) . yes
C22 S22 1.738(5) 2_556 yes
C23 C24 1.417(7) . yes
C23 H23 0.9500 . ?
C24 C24 1.388(10) 2_556 yes
C24 S22 1.727(5) . yes
O31 C31 1.263(6) . yes
C31 O32 1.248(6) . yes
C31 C32 1.487(7) . yes
C32 S31 1.29(2) . yes
C32 C35 1.30(6) 2_565 yes
C32 C33 1.589(13) . yes
C32 S32 1.739(5) 2_565 yes
C34 C34 1.388(11) 2_565 yes
C34 S31 1.43(2) . yes
C34 C33 1.527(14) . yes
C34 C35 1.67(6) . yes
C34 S32 1.701(5) . yes
C34 S31 2.29(2) 2_565 yes
C33 H33 0.9500 . ?
S31 C35 2.08(7) 2_565 yes
C35 H35 0.9500 . ?
O1G C11G 1.210(10) . yes
C11G C15G 1.437(11) . yes
C11G C12G 1.487(10) . yes
C12G C13G 1.477(10) . yes
C12G H1G1 0.9900 . ?
C12G H1G2 0.9900 . ?
C13G C14G 1.486(9) . yes
C13G H1G3 0.9900 . ?
C13G H1G4 0.9900 . ?
C14G C15G 1.291(11) . yes
C14G C16G 1.471(10) . yes
C15G H1G5 0.9500 . ?
C16G H1G6 0.9800 . ?
C16G H1G7 0.9800 . ?
C16G H1G8 0.9800 . ?
O2G C21G 1.207(12) . yes
C21G C22G 1.492(13) . yes
C21G C25G 1.492(13) . yes
C22G C23G 1.463(13) . yes
C22G H2G1 0.9900 . ?
C22G H2G2 0.9900 . ?
C23G C24G 1.462(13) . yes
C23G H2G3 0.9900 . ?
C23G H2G4 0.9900 . ?
C24G C25G 1.296(13) . yes
C24G C26G 1.463(12) . yes
C25G H2G5 0.9500 . ?
C26G H2G6 0.9800 . ?
C26G H2G7 0.9800 . ?
C26G H2G8 0.9800 . ?
O3G C31G 1.206(13) . yes
C31G C35G 1.454(15) . yes
C31G C32G 1.490(15) . yes
C32G C33G 1.470(14) . yes
C32G H3G1 0.9900 . ?
C32G H3G2 0.9900 . ?
C33G C34G 1.509(15) . yes
C33G H3G3 0.9900 . ?
C33G H3G4 0.9900 . ?
C34G C35G 1.300(14) . yes
C34G C36G 1.495(14) . yes
C35G H3G5 0.9500 . ?
C36G H3G6 0.9800 . ?
C36G H3G7 0.9800 . ?
C36G H3G8 0.9800 . ?
