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#$Date: 2023-07-12 01:03:05 +0300 (Wed, 12 Jul 2023) $
#$Revision: 285158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131877.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_7131877
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            'C63 H67 Eu2 N3 O20 S6'
_chemical_formula_weight         1682.47
_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                99.461(2)
_cell_angle_beta                 101.729(2)
_cell_angle_gamma                105.724(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8850(3)
_cell_length_b                   12.0883(3)
_cell_length_c                   13.0418(2)
_cell_measurement_reflns_used    16495
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.68
_cell_volume                     1717.39(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0305
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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            24706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86540
_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    1.627
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     1114
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0343
_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)+(0.0346P)²+7.3983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5822
_reflns_number_total             6292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02162a2.cif
_cod_data_source_block           dp700-1_auto
_cod_database_code               7131877
_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   0.419
_shelx_estimated_absorpt_t_max   0.747
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 0.67791(2) 0.52941(2) 0.54267(2) 0.01688(8) Uani 1 1 d . . . . .
O1M O 0.8531(3) 0.6276(3) 0.4817(3) 0.0370(8) Uani 1 1 d D U . . .
C11M C 0.934(2) 0.7215(19) 0.5088(17) 0.054(3) Uani 0.5 1 d . U P A 1
H11M H 0.937168 0.765191 0.577425 0.064 Uiso 0.5 1 calc R U P A 1
N11M N 1.0103(16) 0.7728(18) 0.4723(14) 0.062(2) Uani 0.5 1 d . U P A 1
C12M C 1.1184(14) 0.8783(14) 0.5491(13) 0.064(3) Uani 0.5 1 d . U P A 1
H12A H 1.194292 0.873878 0.532993 0.096 Uiso 0.5 1 calc R U P A 1
H12B H 1.122036 0.874075 0.624009 0.096 Uiso 0.5 1 calc R U P A 1
H12C H 1.106437 0.953085 0.538228 0.096 Uiso 0.5 1 calc R U P A 1
C13M C 1.0126(17) 0.6941(17) 0.3679(16) 0.062(3) Uani 0.5 1 d . U P A 1
H13A H 0.929462 0.651350 0.325023 0.094 Uiso 0.5 1 calc R U P A 1
H13B H 1.054425 0.637429 0.385651 0.094 Uiso 0.5 1 calc R U P A 1
H13C H 1.055449 0.743526 0.326490 0.094 Uiso 0.5 1 calc R U P A 1
C21M C 0.9246(19) 0.7252(15) 0.5287(15) 0.050(3) Uani 0.5 1 d D U P A 2
C22M C 1.0277(19) 0.776(2) 0.4886(16) 0.061(3) Uani 0.5 1 d D U P A 2
C23M C 1.0418(17) 0.7303(16) 0.3810(15) 0.062(3) Uani 0.5 1 d D U P A 2
H23A H 0.971577 0.661297 0.342249 0.092 Uiso 0.5 1 calc R U P A 2
H23B H 1.115619 0.707497 0.389268 0.092 Uiso 0.5 1 calc R U P A 2
H23C H 1.047469 0.791956 0.340148 0.092 Uiso 0.5 1 calc R U P A 2
C24M C 1.0885(16) 0.8833(15) 0.5038(13) 0.076(3) Uani 0.5 1 d D U P A 2
H24M H 1.132680 0.922843 0.460185 0.091 Uiso 0.5 1 calc R U P A 2
C25M C 1.0705(15) 0.9298(16) 0.6112(13) 0.090(3) Uani 0.5 1 d D U P A 2
H25A H 1.138180 0.932208 0.670946 0.108 Uiso 0.5 1 calc R U P A 2
H25B H 1.062369 1.009795 0.616885 0.108 Uiso 0.5 1 calc R U P A 2
C26M C 0.9553(13) 0.8413(12) 0.6108(13) 0.078(3) Uani 0.5 1 d D U P A 2
H26A H 0.888363 0.875155 0.595074 0.094 Uiso 0.5 1 calc R U P A 2
H26B H 0.961681 0.825247 0.683496 0.094 Uiso 0.5 1 calc R U P A 2
O2M O 0.7410(4) 0.3757(3) 0.4526(3) 0.0435(9) Uani 1 1 d . U . . .
C4M C 0.7893(6) 0.3652(5) 0.3775(5) 0.0481(14) Uani 1 1 d . U . . .
H4M H 0.863262 0.424546 0.383878 0.058 Uiso 1 1 calc R U . . .
N2M N 0.7493(5) 0.2824(5) 0.2927(4) 0.0573(14) Uani 1 1 d . U . . .
C5M C 0.8126(7) 0.2774(8) 0.2085(6) 0.078(2) Uani 1 1 d . U . . .
H5MA H 0.766670 0.293806 0.144635 0.116 Uiso 1 1 calc R U . . .
H5MB H 0.820668 0.198465 0.190012 0.116 Uiso 1 1 calc R U . . .
H5MC H 0.893263 0.336465 0.234206 0.116 Uiso 1 1 calc R U . . .
C6M C 0.6301(10) 0.1981(10) 0.2739(9) 0.120(4) Uani 1 1 d . U . . .
H6MA H 0.588565 0.177654 0.197102 0.181 Uiso 1 1 calc R U . . .
H6MB H 0.582997 0.232974 0.315477 0.181 Uiso 1 1 calc R U . . .
H6MC H 0.638052 0.126562 0.296593 0.181 Uiso 1 1 calc R U . . .
O11 O 0.8505(3) 0.6085(3) 0.7019(2) 0.0253(7) Uani 1 1 d . . . . .
C11 C 0.8278(4) 0.5120(4) 0.7309(3) 0.0244(2) Uani 1 1 d . U . . .
O12 O 0.7491(3) 0.4191(3) 0.6714(2) 0.0245(3) Uani 1 1 d . U . . .
C12 C 0.8945(4) 0.5079(3) 0.8369(3) 0.0244(2) Uani 1 1 d D U . . .
C13 C 0.9070(6) 0.4122(5) 0.8739(4) 0.0244(2) Uani 0.768(3) 1 d D U P B 1
H13 H 0.871207 0.333532 0.831593 0.029 Uiso 0.768(3) 1 calc R U P B 1
S11 S 1.02456(16) 0.36118(14) 1.06802(13) 0.0243(2) Uani 0.768(3) 1 d D U P B 1
S11' S 0.8795(5) 0.3736(4) 0.8668(4) 0.0244(2) Uani 0.232(3) 1 d D U P B 2
C13' C 1.0212(17) 0.386(2) 1.0641(14) 0.0243(2) Uani 0.232(3) 1 d D U P B 2
H13' H 1.003297 0.303917 1.060672 0.029 Uiso 0.232(3) 1 calc R U P B 2
C14 C 0.9786(4) 0.4404(4) 0.9818(3) 0.0244(2) Uani 1 1 d D U . . .
O21 O 0.5938(3) 0.5608(3) 0.6945(2) 0.0242(6) Uani 1 1 d . . . . .
C21 C 0.4936(4) 0.5241(4) 0.7144(3) 0.0220(7) Uani 1 1 d . U . . .
O22 O 0.3908(3) 0.4893(3) 0.6483(2) 0.0262(6) Uani 1 1 d . U . . .
C22 C 0.4959(4) 0.5198(4) 0.8284(3) 0.0218(7) Uani 1 1 d D U . . .
C23 C 0.5963(5) 0.5429(6) 0.9145(3) 0.0216(8) Uani 0.894(4) 1 d D U P C 1
H23 H 0.677758 0.570197 0.910523 0.026 Uiso 0.894(4) 1 calc R U P C 1
S21 S 0.63937(12) 0.53067(12) 1.13689(10) 0.0273(4) Uani 0.894(4) 1 d D U P C 1
S21' S 0.6335(7) 0.5649(12) 0.9176(6) 0.0219(12) Uani 0.106(4) 1 d D U P C 2
C23' C 0.594(5) 0.518(2) 1.1173(8) 0.0260(15) Uani 0.106(4) 1 d D U P C 2
H23' H 0.677550 0.541293 1.155020 0.031 Uiso 0.106(4) 1 calc R U P C 2
C24 C 0.5620(4) 0.5206(4) 1.0084(3) 0.0237(7) Uani 1 1 d D U . . .
O31 O 0.4964(3) 0.3730(2) 0.5030(2) 0.0214(6) Uani 1 1 d . . . . .
C31 C 0.4167(4) 0.2720(4) 0.4672(3) 0.0210(8) Uani 1 1 d . U . . .
O32 O 0.3081(3) 0.2603(3) 0.4270(2) 0.0273(7) Uani 1 1 d . U . . .
C32 C 0.4524(4) 0.1655(4) 0.4767(3) 0.0223(9) Uani 1 1 d D U . . .
C33 C 0.5587(4) 0.1598(3) 0.5377(3) 0.0244(9) Uani 1 1 d D U . . .
H33 H 0.625771 0.226503 0.577856 0.029 Uiso 1 1 calc R U . . .
S31 S 0.65261(10) -0.02791(9) 0.58708(9) 0.0275(2) Uani 1 1 d D U . . .
C34 C 0.5545(4) 0.0412(3) 0.5324(3) 0.0242(9) Uani 1 1 d D U . . .
O1G O 0.3201(7) 0.0510(6) 0.8710(6) 0.116(2) Uani 1 1 d D U . . .
C11G C 0.4152(8) 0.1276(8) 0.8741(7) 0.090(2) Uani 1 1 d D U . . .
C12G C 0.5306(8) 0.1742(9) 0.9628(8) 0.097(2) Uani 1 1 d D U . . .
H12D H 0.557599 0.108718 0.984113 0.116 Uiso 1 1 calc R U . . .
H12E H 0.520072 0.222953 1.026790 0.116 Uiso 1 1 calc R U . . .
C13G C 0.6204(8) 0.2484(8) 0.9138(7) 0.089(2) Uani 1 1 d D U . . .
H13D H 0.661772 0.328439 0.960910 0.107 Uiso 1 1 calc R U . . .
H13E H 0.681875 0.210445 0.900678 0.107 Uiso 1 1 calc R U . . .
C14G C 0.5424(8) 0.2533(7) 0.8104(6) 0.079(2) Uani 1 1 d D U . . .
H14G H 0.574573 0.298593 0.763926 0.094 Uiso 1 1 calc R U . . .
C15G C 0.4276(8) 0.1921(7) 0.7870(6) 0.0755(18) Uani 1 1 d D U . . .
C16G C 0.3219(9) 0.1804(8) 0.6965(6) 0.094(2) Uani 1 1 d D U . . .
H16A H 0.340009 0.249177 0.664776 0.141 Uiso 1 1 calc R U . . .
H16B H 0.250317 0.176060 0.723947 0.141 Uiso 1 1 calc R U . . .
H16C H 0.306052 0.108344 0.641431 0.141 Uiso 1 1 calc R U . . .
O3G O 0.8535(7) 0.1454(6) 0.8655(7) 0.0847(19) Uani 0.768(3) 1 d D U P B 1
C31G C 0.8361(11) 0.0432(8) 0.8641(10) 0.072(2) Uani 0.768(3) 1 d D U P B 1
C32G C 0.7371(11) -0.0536(9) 0.8806(11) 0.092(2) Uani 0.768(3) 1 d D U P B 1
H32A H 0.658136 -0.066607 0.829507 0.111 Uiso 0.768(3) 1 calc R U P B 1
H32B H 0.729266 -0.038890 0.955339 0.111 Uiso 0.768(3) 1 calc R U P B 1
C33G C 0.7883(12) -0.1561(10) 0.8557(12) 0.097(3) Uani 0.768(3) 1 d D U P B 1
H33A H 0.789838 -0.200560 0.912977 0.117 Uiso 0.768(3) 1 calc R U P B 1
H33B H 0.741655 -0.211076 0.785525 0.117 Uiso 0.768(3) 1 calc R U P B 1
C34G C 0.9098(13) -0.0920(12) 0.8529(12) 0.113(3) Uani 0.768(3) 1 d D U P B 1
H34G H 0.962030 -0.136785 0.839838 0.136 Uiso 0.768(3) 1 calc R U P B 1
C35G C 0.9504(11) 0.0167(11) 0.8662(11) 0.101(3) Uani 0.768(3) 1 d D U P B 1
C36G C 1.0652(13) 0.1027(14) 0.8677(13) 0.126(4) Uani 0.768(3) 1 d D U P B 1
H36A H 1.052837 0.139736 0.806681 0.188 Uiso 0.768(3) 1 calc R U P B 1
H36B H 1.125700 0.062264 0.862323 0.188 Uiso 0.768(3) 1 calc R U P B 1
H36C H 1.093815 0.163573 0.935155 0.188 Uiso 0.768(3) 1 calc R U P B 1
O2G O 0.844(2) 0.1415(19) 0.951(2) 0.084(4) Uani 0.232(3) 1 d D U P B 2
C21G C 0.827(3) 0.045(3) 0.890(4) 0.082(3) Uani 0.232(3) 1 d D U P B 2
C22G C 0.695(3) -0.021(2) 0.876(3) 0.059(3) Uani 0.232(3) 1 d D U P B 2
H22A H 0.642305 -0.000349 0.818196 0.071 Uiso 0.232(3) 1 calc R U P B 2
H22B H 0.670920 -0.004391 0.943655 0.071 Uiso 0.232(3) 1 calc R U P B 2
C23G C 0.690(3) -0.150(2) 0.845(3) 0.063(3) Uani 0.232(3) 1 d D U P B 2
H23F H 0.678797 -0.189372 0.904660 0.076 Uiso 0.232(3) 1 calc R U P B 2
H23G H 0.622601 -0.193695 0.780469 0.076 Uiso 0.232(3) 1 calc R U P B 2
C24G C 0.811(3) -0.149(3) 0.821(3) 0.081(3) Uani 0.232(3) 1 d D U P B 2
H24G H 0.834821 -0.217349 0.801419 0.098 Uiso 0.232(3) 1 calc R U P B 2
C25G C 0.875(3) -0.043(3) 0.831(3) 0.082(3) Uani 0.232(3) 1 d D U P B 2
C26G C 0.998(3) -0.024(4) 0.808(3) 0.095(4) Uani 0.232(3) 1 d D U P B 2
H26C H 0.999086 -0.096238 0.762194 0.142 Uiso 0.232(3) 1 calc R U P B 2
H26D H 1.060746 -0.003222 0.875808 0.142 Uiso 0.232(3) 1 calc R U P B 2
H26E H 1.013773 0.040786 0.770765 0.142 Uiso 0.232(3) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O31 Eu1 O2M 81.43(12) . . ?
O31 Eu1 O22 80.28(10) . 2_666 ?
O2M Eu1 O22 72.46(11) . 2_666 ?
O31 Eu1 O21 74.27(10) . . ?
O2M Eu1 O21 136.64(11) . . ?
O22 Eu1 O21 135.17(10) 2_666 . ?
O31 Eu1 O11 132.01(9) . . ?
O2M Eu1 O11 98.27(12) . . ?
O22 Eu1 O11 145.75(10) 2_666 . ?
O21 Eu1 O11 74.01(10) . . ?
O31 Eu1 O1M 147.16(10) . . ?
O2M Eu1 O1M 73.24(13) . . ?
O22 Eu1 O1M 72.48(11) 2_666 . ?
O21 Eu1 O1M 138.49(11) . . ?
O11 Eu1 O1M 73.28(11) . . ?
O31 Eu1 O32 124.44(10) . 2_666 ?
O2M Eu1 O32 145.89(12) . 2_666 ?
O22 Eu1 O32 89.18(10) 2_666 2_666 ?
O21 Eu1 O32 76.25(10) . 2_666 ?
O11 Eu1 O32 80.73(10) . 2_666 ?
O1M Eu1 O32 73.89(12) . 2_666 ?
O31 Eu1 O12 82.90(10) . . ?
O2M Eu1 O12 69.91(11) . . ?
O22 Eu1 O12 140.56(10) 2_666 . ?
O21 Eu1 O12 71.85(10) . . ?
O11 Eu1 O12 53.34(10) . . ?
O1M Eu1 O12 106.82(11) . . ?
O32 Eu1 O12 129.34(10) 2_666 . ?
O31 Eu1 O31 75.06(10) . 2_666 ?
O2M Eu1 O31 136.99(11) . 2_666 ?
O22 Eu1 O31 68.45(9) 2_666 2_666 ?
O21 Eu1 O31 69.64(9) . 2_666 ?
O11 Eu1 O31 124.22(9) . 2_666 ?
O1M Eu1 O31 110.16(11) . 2_666 ?
O32 Eu1 O31 50.70(9) 2_666 2_666 ?
O12 Eu1 O31 139.47(10) . 2_666 ?
O31 Eu1 C11 106.95(11) . . ?
O2M Eu1 C11 85.36(13) . . ?
O22 Eu1 C11 155.57(12) 2_666 . ?
O21 Eu1 C11 68.70(12) . . ?
O11 Eu1 C11 26.77(11) . . ?
O1M Eu1 C11 91.70(12) . . ?
O32 Eu1 C11 104.51(11) 2_666 . ?
O12 Eu1 C11 26.73(11) . . ?
O31 Eu1 C11 135.72(11) 2_666 . ?
O31 Eu1 C31 100.33(11) . 2_666 ?
O2M Eu1 C31 148.98(11) . 2_666 ?
O22 Eu1 C31 77.30(11) 2_666 2_666 ?
O21 Eu1 C31 71.87(11) . 2_666 ?
O11 Eu1 C31 102.87(11) . 2_666 ?
O1M Eu1 C31 91.35(12) . 2_666 ?
O32 Eu1 C31 24.99(11) 2_666 2_666 ?
O12 Eu1 C31 141.10(10) . 2_666 ?
O31 Eu1 C31 25.74(10) 2_666 2_666 ?
C11 Eu1 C31 122.64(12) . 2_666 ?
O31 Eu1 Eu1 40.31(7) . 2_666 ?
O2M Eu1 Eu1 113.68(10) . 2_666 ?
O22 Eu1 Eu1 69.79(7) 2_666 2_666 ?
O21 Eu1 Eu1 66.86(7) . 2_666 ?
O11 Eu1 Eu1 140.48(7) . 2_666 ?
O1M Eu1 Eu1 136.59(8) . 2_666 ?
O32 Eu1 Eu1 84.82(7) 2_666 2_666 ?
O12 Eu1 Eu1 115.85(7) . 2_666 ?
O31 Eu1 Eu1 34.76(6) 2_666 2_666 ?
C11 Eu1 Eu1 130.64(10) . 2_666 ?
C31 Eu1 Eu1 60.18(8) 2_666 2_666 ?
C11M O1M Eu1 137.7(10) . . ?
C21M O1M Eu1 123.5(7) . . ?
N11M C11M O1M 136.8(19) . . ?
N11M C11M H11M 111.6 . . ?
O1M C11M H11M 111.6 . . ?
C11M N11M C13M 110.3(17) . . ?
C11M N11M C12M 118.6(17) . . ?
C13M N11M C12M 126.4(14) . . ?
N11M C12M H12A 109.5 . . ?
N11M C12M H12B 109.5 . . ?
H12A C12M H12B 109.5 . . ?
N11M C12M H12C 109.5 . . ?
H12A C12M H12C 109.5 . . ?
H12B C12M H12C 109.5 . . ?
N11M C13M H13A 109.5 . . ?
N11M C13M H13B 109.5 . . ?
H13A C13M H13B 109.5 . . ?
N11M C13M H13C 109.5 . . ?
H13A C13M H13C 109.5 . . ?
H13B C13M H13C 109.5 . . ?
O1M C21M C22M 120.1(13) . . ?
O1M C21M C26M 149.3(15) . . ?
C22M C21M C26M 89.8(13) . . ?
C24M C22M C21M 129(2) . . ?
C24M C22M C23M 99.5(15) . . ?
C21M C22M C23M 124.4(15) . . ?
C22M C23M H23A 109.5 . . ?
C22M C23M H23B 109.5 . . ?
H23A C23M H23B 109.5 . . ?
C22M C23M H23C 109.5 . . ?
H23A C23M H23C 109.5 . . ?
H23B C23M H23C 109.5 . . ?
C22M C24M C25M 99.2(15) . . ?
C22M C24M H24M 130.4 . . ?
C25M C24M H24M 130.4 . . ?
C26M C25M C24M 102.1(13) . . ?
C26M C25M H25A 111.4 . . ?
C24M C25M H25A 111.4 . . ?
C26M C25M H25B 111.4 . . ?
C24M C25M H25B 111.4 . . ?
H25A C25M H25B 109.2 . . ?
C25M C26M C21M 113.1(12) . . ?
C25M C26M H26A 109.0 . . ?
C21M C26M H26A 109.0 . . ?
C25M C26M H26B 109.0 . . ?
C21M C26M H26B 109.0 . . ?
H26A C26M H26B 107.8 . . ?
C4M O2M Eu1 134.7(4) . . ?
O2M C4M N2M 126.1(6) . . ?
O2M C4M H4M 117.0 . . ?
N2M C4M H4M 117.0 . . ?
C4M N2M C6M 118.6(6) . . ?
C4M N2M C5M 122.2(6) . . ?
C6M N2M C5M 118.8(6) . . ?
N2M C5M H5MA 109.5 . . ?
N2M C5M H5MB 109.5 . . ?
H5MA C5M H5MB 109.5 . . ?
N2M C5M H5MC 109.5 . . ?
H5MA C5M H5MC 109.5 . . ?
H5MB C5M H5MC 109.5 . . ?
N2M C6M H6MA 109.5 . . ?
N2M C6M H6MB 109.5 . . ?
H6MA C6M H6MB 109.5 . . ?
N2M C6M H6MC 109.5 . . ?
H6MA C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?
C11 O11 Eu1 92.4(2) . . ?
O12 C11 O11 122.0(4) . . ?
O12 C11 C12 119.0(4) . . ?
O11 C11 C12 119.1(4) . . ?
O12 C11 Eu1 61.7(2) . . ?
O11 C11 Eu1 60.8(2) . . ?
C12 C11 Eu1 172.0(3) . . ?
C11 O12 Eu1 91.5(2) . . ?
C13 C12 C11 128.7(4) . . ?
C13 C12 C13' 101.7(5) . 2_767 ?
C11 C12 C13' 129.5(5) . 2_767 ?
C11 C12 S11' 118.4(3) . . ?
C13' C12 S11' 112.1(5) 2_767 . ?
C13 C12 S11 111.7(3) . 2_767 ?
C11 C12 S11 119.5(3) . 2_767 ?
C12 C13 C14 113.9(5) . . ?
C12 C13 H13 123.1 . . ?
C14 C13 H13 123.1 . . ?
C14 S11 C12 89.32(18) . 2_767 ?
C14 S11' C12 88.6(3) . . ?
C14 C13' C12 105.8(14) . 2_767 ?
C14 C13' H13' 127.1 . . ?
C12 C13' H13' 127.1 2_767 . ?
C14 C14 C13 108.9(4) 2_767 . ?
C14 C14 C13' 109.6(12) 2_767 . ?
C14 C14 S11' 123.3(4) 2_767 . ?
C13' C14 S11' 126.6(12) . . ?
C14 C14 S11 116.1(3) 2_767 . ?
C13 C14 S11 134.9(4) . . ?
C21 O21 Eu1 136.8(3) . . ?
O21 C21 O22 127.0(4) . . ?
O21 C21 C22 116.6(4) . . ?
O22 C21 C22 116.5(4) . . ?
C21 O22 Eu1 133.9(3) . 2_666 ?
C23 C22 C23' 97.6(12) . 2_667 ?
C23 C22 C21 128.0(4) . . ?
C23' C22 C21 134.2(13) 2_667 . ?
C23' C22 S21' 108.9(13) 2_667 . ?
C21 C22 S21' 116.9(4) . . ?
C23 C22 S21 112.2(3) . 2_667 ?
C21 C22 S21 119.6(3) . 2_667 ?
C22 C23 C24 111.6(5) . . ?
C22 C23 H23 124.2 . . ?
C24 C23 H23 124.2 . . ?
C24 S21 C22 90.66(19) . 2_667 ?
C24 S21' C22 87.2(4) . . ?
C24 C23' C22 121(4) . 2_667 ?
C24 C23' H23' 119.7 . . ?
C22 C23' H23' 119.7 2_667 . ?
C24 C24 C23' 98(2) 2_667 . ?
C24 C24 C23 112.4(5) 2_667 . ?
C24 C24 S21' 125.2(5) 2_667 . ?
C23' C24 S21' 137(2) . . ?
C24 C24 S21 113.1(4) 2_667 . ?
C23 C24 S21 134.4(4) . . ?
C31 O31 Eu1 162.5(3) . . ?
C31 O31 Eu1 88.7(2) . 2_666 ?
Eu1 O31 Eu1 104.94(10) . 2_666 ?
O32 C31 O31 121.9(4) . . ?
O32 C31 C32 119.0(4) . . ?
O31 C31 C32 119.1(4) . . ?
O32 C31 Eu1 56.3(2) . 2_666 ?
O31 C31 Eu1 65.6(2) . 2_666 ?
C32 C31 Eu1 173.5(3) . 2_666 ?
C31 O32 Eu1 98.7(2) . 2_666 ?
C33 C32 C31 127.7(4) . . ?
C33 C32 S31 113.6(3) . 2_656 ?
C31 C32 S31 118.5(3) . 2_656 ?
C32 C33 C34 110.6(4) . . ?
C32 C33 H33 124.7 . . ?
C34 C33 H33 124.7 . . ?
C34 S31 C32 90.81(19) . 2_656 ?
C34 C34 C33 113.8(4) 2_656 . ?
C34 C34 S31 111.2(4) 2_656 . ?
C33 C34 S31 135.0(3) . . ?
O1G C11G C15G 122.6(9) . . ?
O1G C11G C12G 127.9(8) . . ?
C15G C11G C12G 109.5(7) . . ?
C11G C12G C13G 103.9(7) . . ?
C11G C12G H12D 111.0 . . ?
C13G C12G H12D 111.0 . . ?
C11G C12G H12E 111.0 . . ?
C13G C12G H12E 111.0 . . ?
H12D C12G H12E 109.0 . . ?
C14G C13G C12G 103.1(7) . . ?
C14G C13G H13D 111.1 . . ?
C12G C13G H13D 111.1 . . ?
C14G C13G H13E 111.1 . . ?
C12G C13G H13E 111.1 . . ?
H13D C13G H13E 109.1 . . ?
C15G C14G C13G 116.6(8) . . ?
C15G C14G H14G 121.7 . . ?
C13G C14G H14G 121.7 . . ?
C14G C15G C11G 105.4(8) . . ?
C14G C15G C16G 132.4(8) . . ?
C11G C15G C16G 122.2(7) . . ?
C15G C16G H16A 109.5 . . ?
C15G C16G H16B 109.5 . . ?
H16A C16G H16B 109.5 . . ?
C15G C16G H16C 109.5 . . ?
H16A C16G H16C 109.5 . . ?
H16B C16G H16C 109.5 . . ?
O3G C31G C35G 108.6(10) . . ?
O3G C31G C32G 135.5(11) . . ?
C35G C31G C32G 114.8(10) . . ?
C31G C32G C33G 98.5(9) . . ?
C31G C32G H32A 112.1 . . ?
C33G C32G H32A 112.1 . . ?
C31G C32G H32B 112.1 . . ?
C33G C32G H32B 112.1 . . ?
H32A C32G H32B 109.7 . . ?
C34G C33G C32G 100.9(11) . . ?
C34G C33G H33A 111.6 . . ?
C32G C33G H33A 111.6 . . ?
C34G C33G H33B 111.6 . . ?
C32G C33G H33B 111.6 . . ?
H33A C33G H33B 109.4 . . ?
C35G C34G C33G 124.9(14) . . ?
C35G C34G H34G 117.5 . . ?
C33G C34G H34G 117.5 . . ?
C34G C35G C36G 136.5(14) . . ?
C34G C35G C31G 97.9(12) . . ?
C36G C35G C31G 125.0(12) . . ?
C35G C36G H36A 109.5 . . ?
C35G C36G H36B 109.5 . . ?
H36A C36G H36B 109.5 . . ?
C35G C36G H36C 109.5 . . ?
H36A C36G H36C 109.5 . . ?
H36B C36G H36C 109.5 . . ?
O2G C21G C22G 104(2) . . ?
O2G C21G C25G 151(3) . . ?
C22G C21G C25G 105(2) . . ?
C21G C22G C23G 102(2) . . ?
C21G C22G H22A 111.3 . . ?
C23G C22G H22A 111.3 . . ?
C21G C22G H22B 111.3 . . ?
C23G C22G H22B 111.3 . . ?
H22A C22G H22B 109.2 . . ?
C24G C23G C22G 107(2) . . ?
C24G C23G H23F 110.4 . . ?
C22G C23G H23F 110.4 . . ?
C24G C23G H23G 110.4 . . ?
C22G C23G H23G 110.4 . . ?
H23F C23G H23G 108.6 . . ?
C25G C24G C23G 109(3) . . ?
C25G C24G H24G 125.4 . . ?
C23G C24G H24G 125.4 . . ?
C24G C25G C21G 112(3) . . ?
C24G C25G C26G 117(3) . . ?
C21G C25G C26G 129(3) . . ?
C25G C26G H26C 109.5 . . ?
C25G C26G H26D 109.5 . . ?
H26C C26G H26D 109.5 . . ?
C25G C26G H26E 109.5 . . ?
H26C C26G H26E 109.5 . . ?
H26D C26G H26E 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 O31 2.347(3) . yes
Eu1 O2M 2.407(3) . yes
Eu1 O22 2.410(3) 2_666 yes
Eu1 O21 2.414(3) . yes
Eu1 O11 2.446(3) . yes
Eu1 O1M 2.453(3) . yes
Eu1 O32 2.462(3) 2_666 yes
Eu1 O12 2.467(3) . yes
Eu1 O31 2.663(3) 2_666 yes
Eu1 C11 2.800(4) . no
Eu1 C31 2.924(4) 2_666 no
Eu1 Eu1 3.9780(4) 2_666 no
O1M C11M 1.217(19) . yes
O1M C21M 1.224(13) . yes
C11M N11M 1.18(2) . yes
C11M H11M 0.9500 . ?
N11M C13M 1.54(2) . yes
N11M C12M 1.56(2) . yes
C12M H12A 0.9800 . ?
C12M H12B 0.9800 . ?
C12M H12C 0.9800 . ?
C13M H13A 0.9800 . ?
C13M H13B 0.9800 . ?
C13M H13C 0.9800 . ?
C21M C22M 1.453(14) . yes
C21M C26M 1.523(13) . yes
C22M C24M 1.261(18) . yes
C22M C23M 1.482(14) . yes
C23M H23A 0.9800 . ?
C23M H23B 0.9800 . ?
C23M H23C 0.9800 . ?
C24M C25M 1.501(14) . yes
C24M H24M 0.9500 . ?
C25M C26M 1.491(13) . yes
C25M H25A 0.9900 . ?
C25M H25B 0.9900 . ?
C26M H26A 0.9900 . ?
C26M H26B 0.9900 . ?
O2M C4M 1.237(7) . yes
C4M N2M 1.271(8) . yes
C4M H4M 0.9500 . ?
N2M C6M 1.450(11) . yes
N2M C5M 1.454(8) . yes
C5M H5MA 0.9800 . ?
C5M H5MB 0.9800 . ?
C5M H5MC 0.9800 . ?
C6M H6MA 0.9800 . ?
C6M H6MB 0.9800 . ?
C6M H6MC 0.9800 . ?
O11 C11 1.262(5) . yes
C11 O12 1.260(5) . yes
C11 C12 1.463(5) . yes
C12 C13 1.357(6) . yes
C12 C13' 1.60(3) 2_767 yes
C12 S11' 1.703(5) . yes
C12 S11 1.736(4) 2_767 yes
C13 C14 1.421(5) . yes
C13 H13 0.9500 . ?
S11 C14 1.693(4) . yes
S11' C14 1.630(5) . yes
C13' C14 1.424(8) . yes
C13' H13' 0.9500 . ?
C14 C14 1.357(8) 2_767 yes
O21 C21 1.248(5) . yes
C21 O22 1.260(5) . yes
C21 C22 1.491(5) . yes
C22 C23 1.391(5) . yes
C22 C23' 1.42(5) 2_667 yes
C22 S21' 1.691(7) . yes
C22 S21 1.737(4) 2_667 yes
C23 C24 1.411(5) . yes
C23 H23 0.9500 . ?
S21 C24 1.707(4) . yes
S21' C24 1.668(7) . yes
C23' C24 1.403(8) . yes
C23' H23' 0.9500 . ?
C24 C24 1.380(8) 2_667 yes
O31 C31 1.270(5) . yes
C31 O32 1.249(5) . yes
C31 C32 1.476(6) . yes
C32 C33 1.375(5) . yes
C32 S31 1.736(4) 2_656 yes
C33 C34 1.411(5) . yes
C33 H33 0.9500 . ?
S31 C34 1.718(4) . yes
C34 C34 1.401(8) 2_656 yes
O1G C11G 1.241(9) . yes
C11G C15G 1.489(9) . yes
C11G C12G 1.503(10) . yes
C12G C13G 1.516(10) . yes
C12G H12D 0.9900 . ?
C12G H12E 0.9900 . ?
C13G C14G 1.493(10) . yes
C13G H13D 0.9900 . ?
C13G H13E 0.9900 . ?
C14G C15G 1.308(10) . yes
C14G H14G 0.9500 . ?
C15G C16G 1.496(10) . yes
C16G H16A 0.9800 . ?
C16G H16B 0.9800 . ?
C16G H16C 0.9800 . ?
O3G C31G 1.192(10) . yes
C31G C35G 1.474(12) . yes
C31G C32G 1.496(11) . yes
C32G C33G 1.539(12) . yes
C32G H32A 0.9900 . ?
C32G H32B 0.9900 . ?
C33G C34G 1.452(12) . yes
C33G H33A 0.9900 . ?
C33G H33B 0.9900 . ?
C34G C35G 1.240(14) . yes
C34G H34G 0.9500 . ?
C35G C36G 1.469(12) . yes
C36G H36A 0.9800 . ?
C36G H36B 0.9800 . ?
C36G H36C 0.9800 . ?
O2G C21G 1.244(17) . yes
C21G C22G 1.512(15) . yes
C21G C25G 1.514(15) . yes
C22G C23G 1.531(15) . yes
C22G H22A 0.9900 . ?
C22G H22B 0.9900 . ?
C23G C24G 1.528(15) . yes
C23G H23F 0.9900 . ?
C23G H23G 0.9900 . ?
C24G C25G 1.272(19) . yes
C24G H24G 0.9500 . ?
C25G C26G 1.514(15) . yes
C26G H26C 0.9800 . ?
C26G H26D 0.9800 . ?
C26G H26E 0.9800 . ?
