#------------------------------------------------------------------------------
#$Date: 2023-07-12 01:03:05 +0300 (Wed, 12 Jul 2023) $
#$Revision: 285158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131878.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_7131878
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                100.9120(10)
_cell_angle_beta                 101.8490(10)
_cell_angle_gamma                105.2900(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9926(5)
_cell_length_b                   12.1214(4)
_cell_length_c                   13.0236(5)
_cell_measurement_reflns_used    16804
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.65
_cell_volume                     1726.83(11)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_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      200(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_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            16712
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6246
_refine_ls_number_restraints     587
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0251P)²+4.9328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5743
_reflns_number_total             6246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02162a2.cif
_cod_data_source_block           ET_2muv_a
_cod_database_code               7131878
_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   0.762
_shelx_estimated_absorpt_t_max   0.887
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
Eu01 Eu 0.67636(2) 0.52941(2) 0.54390(2) 0.01800(7) Uani 1 1 d . . . . .
O1M O 0.8490(3) 0.6270(3) 0.4824(3) 0.0410(9) Uani 1 1 d D U . . .
C11M C 0.9239(19) 0.7238(16) 0.5132(18) 0.064(3) Uani 0.5 1 d D U P A 1
H11M H 0.905230 0.775821 0.566554 0.077 Uiso 0.5 1 calc R U P A 1
N1M N 1.0202(14) 0.7735(16) 0.4929(11) 0.068(2) Uani 0.5 1 d D U P A 1
C12M C 1.1178(14) 0.8803(16) 0.5489(14) 0.076(3) Uani 0.5 1 d D U P A 1
H12A H 1.192750 0.870764 0.535886 0.115 Uiso 0.5 1 calc R U P A 1
H12B H 1.124768 0.896396 0.627012 0.115 Uiso 0.5 1 calc R U P A 1
H12C H 1.102360 0.946617 0.522073 0.115 Uiso 0.5 1 calc R U P A 1
C13M C 1.0402(15) 0.7280(16) 0.3881(13) 0.071(3) Uani 0.5 1 d D U P A 1
H13A H 1.037564 0.785210 0.344323 0.107 Uiso 0.5 1 calc R U P A 1
H13B H 0.977565 0.652599 0.349792 0.107 Uiso 0.5 1 calc R U P A 1
H13C H 1.119001 0.715802 0.400006 0.107 Uiso 0.5 1 calc R U P A 1
C14M C 0.931(2) 0.7226(16) 0.5312(17) 0.062(3) Uani 0.5 1 d D U P A 2
C15M C 0.9627(13) 0.8375(12) 0.6208(13) 0.081(3) Uani 0.5 1 d D U P A 2
H15A H 0.894505 0.869664 0.614084 0.098 Uiso 0.5 1 calc R U P A 2
H15B H 0.981201 0.821978 0.693363 0.098 Uiso 0.5 1 calc R U P A 2
C16M C 1.0685(14) 0.9225(15) 0.6073(14) 0.093(3) Uani 0.5 1 d D U P A 2
H16A H 1.140102 0.936585 0.667648 0.112 Uiso 0.5 1 calc R U P A 2
H16B H 1.054205 0.998953 0.605321 0.112 Uiso 0.5 1 calc R U P A 2
C17M C 1.0858(15) 0.8654(17) 0.5000(13) 0.081(3) Uani 0.5 1 d D U P A 2
H17M H 1.143995 0.898234 0.465219 0.097 Uiso 0.5 1 calc R U P A 2
C18M C 1.0052(19) 0.763(2) 0.4661(15) 0.070(3) Uani 0.5 1 d D U P A 2
C19M C 1.0027(14) 0.6808(14) 0.3636(13) 0.062(3) Uani 0.5 1 d D U P A 2
H19A H 1.070094 0.716962 0.336430 0.093 Uiso 0.5 1 calc R U P A 2
H19B H 0.926992 0.665426 0.308892 0.093 Uiso 0.5 1 calc R U P A 2
H19C H 1.009192 0.606110 0.378358 0.093 Uiso 0.5 1 calc R U P A 2
O2M O 0.7404(4) 0.3746(3) 0.4523(3) 0.0482(10) Uani 1 1 d D U . . .
C21M C 0.7852(6) 0.3603(6) 0.3764(5) 0.0553(15) Uani 1 1 d D U . . .
H21M H 0.862802 0.413280 0.385718 0.066 Uiso 1 1 calc R U . . .
N2M N 0.7385(5) 0.2814(6) 0.2857(5) 0.0730(16) Uani 1 1 d D U . . .
C22M C 0.8001(8) 0.2699(8) 0.2018(6) 0.097(3) Uani 1 1 d D U . . .
H22A H 0.807918 0.190421 0.185690 0.145 Uiso 1 1 calc R U . . .
H22B H 0.880127 0.329028 0.226835 0.145 Uiso 1 1 calc R U . . .
H22C H 0.754203 0.282550 0.136085 0.145 Uiso 1 1 calc R U . . .
C23M C 0.6163(8) 0.2036(9) 0.2647(7) 0.109(3) Uani 1 1 d D U . . .
H23A H 0.576244 0.182970 0.186913 0.164 Uiso 1 1 calc R U . . .
H23B H 0.572203 0.244229 0.305678 0.164 Uiso 1 1 calc R U . . .
H23C H 0.618245 0.131401 0.287367 0.164 Uiso 1 1 calc R U . . .
O11 O 0.7434(3) 0.4181(3) 0.6717(2) 0.0320(8) Uani 1 1 d . . . . .
C11 C 0.8250(4) 0.5100(4) 0.7306(3) 0.0230(9) Uani 1 1 d . U . . .
O12 O 0.8507(3) 0.6052(3) 0.7020(2) 0.0298(7) Uani 1 1 d . U . . .
C12 C 0.8933(4) 0.5060(4) 0.8371(3) 0.0268(10) Uani 1 1 d D U . . .
C14 C 0.9734(4) 0.4399(4) 0.9817(3) 0.0281(10) Uani 1 1 d D U . . .
C13 C 0.8972(8) 0.4070(7) 0.8754(6) 0.0277(18) Uani 0.817(5) 1 d D U P B 1
H13 H 0.854086 0.327646 0.835288 0.033 Uiso 0.817(5) 1 calc R U P B 1
S11 S 1.01681(16) 0.36339(15) 1.07048(14) 0.0347(6) Uani 0.817(5) 1 d D U P B 1
S12 S 0.8684(10) 0.3726(7) 0.8642(7) 0.031(2) Uani 0.183(5) 1 d D U P B 2
C15 C 1.023(2) 0.401(3) 1.0702(16) 0.033(4) Uani 0.183(5) 1 d D U P B 2
H15 H 1.002445 0.319741 1.069747 0.040 Uiso 0.183(5) 1 calc R U P B 2
O21 O 0.4956(3) 0.3721(2) 0.5013(2) 0.0237(7) Uani 1 1 d . . . . .
C21 C 0.4169(4) 0.2703(4) 0.4644(3) 0.0232(9) Uani 1 1 d . . . . .
O22 O 0.3091(3) 0.2588(3) 0.4220(3) 0.0291(7) Uani 1 1 d . . . . .
C22 C 0.4517(4) 0.1643(4) 0.4744(3) 0.0244(9) Uani 1 1 d D . . . .
C23 C 0.5579(4) 0.1597(4) 0.5361(4) 0.0270(10) Uani 1 1 d D . . . .
H23 H 0.624704 0.227093 0.576190 0.032 Uiso 1 1 calc R U . . .
C24 C 0.5539(4) 0.0414(4) 0.5317(3) 0.0271(10) Uani 1 1 d D . . . .
S21 S 0.65225(11) -0.02537(10) 0.58853(11) 0.0326(3) Uani 1 1 d D . . . .
O31 O 0.5940(3) 0.5647(3) 0.6966(2) 0.0270(7) Uani 1 1 d . . . . .
C31 C 0.4950(4) 0.5289(4) 0.7160(3) 0.0247(9) Uani 1 1 d . U . . .
O32 O 0.3925(3) 0.4941(3) 0.6484(2) 0.0300(7) Uani 1 1 d . U . . .
C32 C 0.4960(4) 0.5229(4) 0.8296(3) 0.0259(9) Uani 1 1 d D U . . .
C34 C 0.5618(4) 0.5184(4) 1.0089(3) 0.0281(10) Uani 1 1 d D U . . .
C33 C 0.5954(6) 0.5421(8) 0.9162(4) 0.0270(14) Uani 0.889(5) 1 d D U P C 1
H33 H 0.676208 0.568017 0.912858 0.032 Uiso 0.889(5) 1 calc R U P C 1
S31 S 0.63785(14) 0.52274(14) 1.13619(11) 0.0324(5) Uani 0.889(5) 1 d D U P C 1
S32 S 0.6331(8) 0.5609(19) 0.9175(8) 0.027(3) Uani 0.111(5) 1 d D U P C 2
C35 C 0.589(6) 0.511(2) 1.1170(9) 0.038(5) Uani 0.111(5) 1 d D U P C 2
H35 H 0.670835 0.530859 1.155195 0.046 Uiso 0.111(5) 1 calc R U P C 2
O1G O 0.3043(7) 0.0429(6) 0.8472(6) 0.125(2) Uani 1 1 d D U . . .
C11G C 0.3950(9) 0.1203(8) 0.8466(9) 0.103(2) Uani 1 1 d D U . . .
C12G C 0.5134(9) 0.1554(10) 0.9325(10) 0.126(3) Uani 1 1 d D U . . .
H12D H 0.538002 0.085366 0.941862 0.152 Uiso 1 1 calc R U . . .
H12E H 0.508889 0.198846 1.003233 0.152 Uiso 1 1 calc R U . . .
C13G C 0.5992(9) 0.2354(9) 0.8854(9) 0.114(3) Uani 1 1 d D U . . .
H13D H 0.644031 0.312523 0.938677 0.137 Uiso 1 1 calc R U . . .
H13E H 0.657114 0.197470 0.862960 0.137 Uiso 1 1 calc R U . . .
C14G C 0.5174(9) 0.2506(7) 0.7894(8) 0.096(2) Uani 1 1 d D U . . .
H14G H 0.545895 0.300735 0.746179 0.115 Uiso 1 1 calc R U . . .
C15G C 0.4035(9) 0.1899(7) 0.7689(7) 0.084(2) Uani 1 1 d D U . . .
C16G C 0.2967(9) 0.1873(8) 0.6856(7) 0.103(3) Uani 1 1 d D U . . .
H16C H 0.312449 0.262415 0.664969 0.155 Uiso 1 1 calc R U . . .
H16D H 0.227102 0.175456 0.715466 0.155 Uiso 1 1 calc R U . . .
H16E H 0.280211 0.122120 0.621435 0.155 Uiso 1 1 calc R U . . .
O2G O 0.8179(18) 0.1411(14) 0.934(2) 0.075(4) Uani 0.35(3) 1 d D U P D 1
O2G' O 0.8388(11) 0.1412(8) 0.8781(14) 0.078(3) Uani 0.65(3) 1 d D U P D 2
C21G C 0.8539(7) 0.0541(6) 0.9086(7) 0.0727(18) Uani 1 1 d D U . . .
C22G C 0.7644(7) -0.0607(6) 0.9011(7) 0.077(2) Uani 1 1 d D U . . .
H22D H 0.692976 -0.079534 0.839095 0.092 Uiso 1 1 calc R U . . .
H22E H 0.738524 -0.058641 0.968652 0.092 Uiso 1 1 calc R U . . .
C23G C 0.8309(6) -0.1506(6) 0.8842(7) 0.0700(18) Uani 1 1 d D U . . .
H23D H 0.813718 -0.188277 0.805853 0.084 Uiso 1 1 calc R U . . .
H23E H 0.805492 -0.213032 0.921502 0.084 Uiso 1 1 calc R U . . .
C24G C 0.9647(6) -0.0831(6) 0.9320(6) 0.0615(16) Uani 1 1 d D U . . .
H24G H 1.016321 -0.115671 0.891534 0.074 Uiso 1 1 calc R U . . .
C25G C 0.9811(6) 0.0489(6) 0.9369(6) 0.0658(17) Uani 1 1 d . U . . .
C26G C 1.0526(8) 0.1102(7) 0.8716(7) 0.088(2) Uani 1 1 d . U . . .
H26A H 1.018384 0.068515 0.794512 0.132 Uiso 1 1 calc R U . . .
H26B H 1.135820 0.110530 0.894709 0.132 Uiso 1 1 calc R U . . .
H26C H 1.050760 0.191863 0.882465 0.132 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 Eu01 O32 79.84(10) . 2_666 ?
O21 Eu01 O2M 81.74(12) . . ?
O32 Eu01 O2M 72.19(12) 2_666 . ?
O21 Eu01 O31 74.67(10) . . ?
O32 Eu01 O31 135.31(10) 2_666 . ?
O2M Eu01 O31 137.06(11) . . ?
O21 Eu01 O12 131.99(10) . . ?
O32 Eu01 O12 145.11(11) 2_666 . ?
O2M Eu01 O12 95.85(13) . . ?
O31 Eu01 O12 75.47(11) . . ?
O21 Eu01 O1M 146.82(11) . . ?
O32 Eu01 O1M 72.16(11) 2_666 . ?
O2M Eu01 O1M 73.12(13) . . ?
O31 Eu01 O1M 138.38(11) . . ?
O12 Eu01 O1M 73.01(11) . . ?
O21 Eu01 O11 81.80(10) . . ?
O32 Eu01 O11 139.68(11) 2_666 . ?
O2M Eu01 O11 69.84(12) . . ?
O31 Eu01 O11 71.65(11) . . ?
O12 Eu01 O11 53.36(10) . . ?
O1M Eu01 O11 108.47(12) . . ?
O21 Eu01 O22 124.63(10) . 2_666 ?
O32 Eu01 O22 90.09(11) 2_666 2_666 ?
O2M Eu01 O22 145.80(12) . 2_666 ?
O31 Eu01 O22 75.68(11) . 2_666 ?
O12 Eu01 O22 82.04(10) . 2_666 ?
O1M Eu01 O22 73.67(12) . 2_666 ?
O11 Eu01 O22 129.58(10) . 2_666 ?
O21 Eu01 O21 75.44(10) . 2_666 ?
O32 Eu01 O21 68.80(10) 2_666 2_666 ?
O2M Eu01 O21 137.47(12) . 2_666 ?
O31 Eu01 O21 69.59(9) . 2_666 ?
O12 Eu01 O21 126.04(10) . 2_666 ?
O1M Eu01 O21 109.30(11) . 2_666 ?
O11 Eu01 O21 138.92(10) . 2_666 ?
O22 Eu01 O21 50.59(9) 2_666 2_666 ?
O21 Eu01 C11 106.42(11) . . ?
O32 Eu01 C11 154.42(12) 2_666 . ?
O2M Eu01 C11 84.02(13) . . ?
O31 Eu01 C11 69.43(11) . . ?
O12 Eu01 C11 26.77(12) . . ?
O1M Eu01 C11 92.35(12) . . ?
O11 Eu01 C11 26.74(11) . . ?
O22 Eu01 C11 105.28(12) 2_666 . ?
O21 Eu01 C11 136.65(11) 2_666 . ?
O21 Eu01 C21 100.64(11) . 2_666 ?
O32 Eu01 C21 77.77(11) 2_666 2_666 ?
O2M Eu01 C21 148.99(12) . 2_666 ?
O31 Eu01 C21 71.76(11) . 2_666 ?
O12 Eu01 C21 104.59(11) . 2_666 ?
O1M Eu01 C21 90.64(12) . 2_666 ?
O11 Eu01 C21 141.17(11) . 2_666 ?
O22 Eu01 C21 24.99(11) 2_666 2_666 ?
O21 Eu01 C21 25.65(10) 2_666 2_666 ?
C11 Eu01 C21 123.75(12) . 2_666 ?
O21 Eu01 Eu01 40.39(7) . 2_666 ?
O32 Eu01 Eu01 69.71(8) 2_666 2_666 ?
O2M Eu01 Eu01 114.09(10) . 2_666 ?
O31 Eu01 Eu01 67.02(7) . 2_666 ?
O12 Eu01 Eu01 142.27(8) . 2_666 ?
O1M Eu01 Eu01 135.88(8) . 2_666 ?
O11 Eu01 Eu01 114.84(8) . 2_666 ?
O22 Eu01 Eu01 84.96(7) 2_666 2_666 ?
O21 Eu01 Eu01 35.05(6) 2_666 2_666 ?
C11 Eu01 Eu01 130.88(9) . 2_666 ?
C21 Eu01 Eu01 60.39(9) 2_666 2_666 ?
C11M O1M Eu01 134.0(10) . . ?
C14M O1M Eu01 127.4(9) . . ?
O1M C11M N1M 136(2) . . ?
O1M C11M H11M 111.8 . . ?
N1M C11M H11M 111.8 . . ?
C11M N1M C12M 132.7(15) . . ?
C11M N1M C13M 119.3(15) . . ?
C12M N1M C13M 107.6(13) . . ?
N1M C12M H12A 109.5 . . ?
N1M C12M H12B 109.5 . . ?
H12A C12M H12B 109.5 . . ?
N1M C12M H12C 109.5 . . ?
H12A C12M H12C 109.5 . . ?
H12B C12M H12C 109.5 . . ?
N1M C13M H13A 109.5 . . ?
N1M C13M H13B 109.5 . . ?
H13A C13M H13B 109.5 . . ?
N1M C13M H13C 109.5 . . ?
H13A C13M H13C 109.5 . . ?
H13B C13M H13C 109.5 . . ?
O1M C14M C18M 112.9(16) . . ?
O1M C14M C15M 143.2(18) . . ?
C18M C14M C15M 99.8(13) . . ?
C16M C15M C14M 107.2(13) . . ?
C16M C15M H15A 110.3 . . ?
C14M C15M H15A 110.3 . . ?
C16M C15M H15B 110.3 . . ?
C14M C15M H15B 110.3 . . ?
H15A C15M H15B 108.5 . . ?
C15M C16M C17M 105.4(13) . . ?
C15M C16M H16A 110.7 . . ?
C17M C16M H16A 110.7 . . ?
C15M C16M H16B 110.7 . . ?
C17M C16M H16B 110.7 . . ?
H16A C16M H16B 108.8 . . ?
C18M C17M C16M 105.5(15) . . ?
C18M C17M H17M 127.3 . . ?
C16M C17M H17M 127.3 . . ?
C17M C18M C14M 120.8(16) . . ?
C17M C18M C19M 118.8(15) . . ?
C14M C18M C19M 119.9(17) . . ?
C18M C19M H19A 109.5 . . ?
C18M C19M H19B 109.5 . . ?
H19A C19M H19B 109.5 . . ?
C18M C19M H19C 109.5 . . ?
H19A C19M H19C 109.5 . . ?
H19B C19M H19C 109.5 . . ?
C21M O2M Eu01 135.8(4) . . ?
O2M C21M N2M 126.9(7) . . ?
O2M C21M H21M 116.6 . . ?
N2M C21M H21M 116.6 . . ?
C21M N2M C22M 122.7(6) . . ?
C21M N2M C23M 118.5(6) . . ?
C22M N2M C23M 118.8(7) . . ?
N2M C22M H22A 109.5 . . ?
N2M C22M H22B 109.5 . . ?
H22A C22M H22B 109.5 . . ?
N2M C22M H22C 109.5 . . ?
H22A C22M H22C 109.5 . . ?
H22B C22M H22C 109.5 . . ?
N2M C23M H23A 109.5 . . ?
N2M C23M H23B 109.5 . . ?
H23A C23M H23B 109.5 . . ?
N2M C23M H23C 109.5 . . ?
H23A C23M H23C 109.5 . . ?
H23B C23M H23C 109.5 . . ?
C11 O11 Eu01 91.0(2) . . ?
O11 C11 O12 122.5(4) . . ?
O11 C11 C12 118.7(4) . . ?
O12 C11 C12 118.8(4) . . ?
O11 C11 Eu01 62.2(2) . . ?
O12 C11 Eu01 60.8(2) . . ?
C12 C11 Eu01 172.4(3) . . ?
C11 O12 Eu01 92.4(3) . . ?
C13 C12 C15 99.7(8) . 2_767 ?
C13 C12 C11 128.3(4) . . ?
C15 C12 C11 132.0(8) 2_767 . ?
C15 C12 S12 111.0(8) 2_767 . ?
C11 C12 S12 116.9(4) . . ?
C13 C12 S11 112.7(4) . 2_767 ?
C11 C12 S11 119.0(3) . 2_767 ?
C14 C14 C15 101.7(17) 2_767 . ?
C14 C14 C13 111.7(5) 2_767 . ?
C14 C14 S12 124.0(5) 2_767 . ?
C15 C14 S12 134.0(16) . . ?
C14 C14 S11 114.1(4) 2_767 . ?
C13 C14 S11 134.1(4) . . ?
C12 C13 C14 111.2(6) . . ?
C12 C13 H13 124.4 . . ?
C14 C13 H13 124.4 . . ?
C14 S11 C12 90.2(2) . 2_767 ?
C14 S12 C12 87.2(4) . . ?
C14 C15 C12 116(2) . 2_767 ?
C14 C15 H15 122.2 . . ?
C12 C15 H15 122.2 2_767 . ?
C21 O21 Eu01 162.3(3) . . ?
C21 O21 Eu01 89.4(2) . 2_666 ?
Eu01 O21 Eu01 104.56(10) . 2_666 ?
O22 C21 O21 121.2(4) . . ?
O22 C21 C22 119.2(4) . . ?
O21 C21 C22 119.6(4) . . ?
O22 C21 Eu01 56.3(2) . 2_666 ?
O21 C21 Eu01 65.0(2) . 2_666 ?
C22 C21 Eu01 173.0(3) . 2_666 ?
C21 O22 Eu01 98.7(3) . 2_666 ?
C23 C22 C21 127.6(4) . . ?
C23 C22 S21 113.1(3) . 2_656 ?
C21 C22 S21 119.2(3) . 2_656 ?
C22 C23 C24 110.8(4) . . ?
C22 C23 H23 124.6 . . ?
C24 C23 H23 124.6 . . ?
C24 C24 C23 113.8(4) 2_656 . ?
C24 C24 S21 111.5(4) 2_656 . ?
C23 C24 S21 134.7(3) . . ?
C24 S21 C22 90.8(2) . 2_656 ?
C31 O31 Eu01 136.6(3) . . ?
O31 C31 O32 126.7(4) . . ?
O31 C31 C32 117.3(4) . . ?
O32 C31 C32 116.0(4) . . ?
C31 O32 Eu01 134.3(3) . 2_666 ?
C35 C32 C31 135.7(15) 2_667 . ?
C33 C32 C31 127.7(4) . . ?
C35 C32 S32 108.4(15) 2_667 . ?
C31 C32 S32 115.8(4) . . ?
C33 C32 S31 111.9(4) . 2_667 ?
C31 C32 S31 120.1(3) . 2_667 ?
C34 C34 C35 96(3) 2_667 . ?
C34 C34 C33 111.9(5) 2_667 . ?
C34 C34 S32 124.5(5) 2_667 . ?
C35 C34 S32 139(3) . . ?
C34 C34 S31 113.5(4) 2_667 . ?
C33 C34 S31 134.7(4) . . ?
C32 C33 C34 112.1(5) . . ?
C32 C33 H33 124.0 . . ?
C34 C33 H33 124.0 . . ?
C34 S31 C32 90.7(2) . 2_667 ?
C34 S32 C32 87.1(5) . . ?
C32 C35 C34 124(4) 2_667 . ?
C32 C35 H35 118.1 2_667 . ?
C34 C35 H35 118.1 . . ?
O1G C11G C15G 126.2(10) . . ?
O1G C11G C12G 122.8(9) . . ?
C15G C11G C12G 111.0(8) . . ?
C11G C12G C13G 102.4(9) . . ?
C11G C12G H12D 111.3 . . ?
C13G C12G H12D 111.3 . . ?
C11G C12G H12E 111.3 . . ?
C13G C12G H12E 111.3 . . ?
H12D C12G H12E 109.2 . . ?
C14G C13G C12G 103.3(8) . . ?
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 115.5(9) . . ?
C15G C14G H14G 122.2 . . ?
C13G C14G H14G 122.2 . . ?
C14G C15G C11G 106.7(9) . . ?
C14G C15G C16G 130.8(8) . . ?
C11G C15G C16G 122.5(8) . . ?
C15G C16G H16C 109.5 . . ?
C15G C16G H16D 109.5 . . ?
H16C C16G H16D 109.5 . . ?
C15G C16G H16E 109.5 . . ?
H16C C16G H16E 109.5 . . ?
H16D C16G H16E 109.5 . . ?
O2G' C21G C22G 129.8(8) . . ?
O2G C21G C22G 112.9(13) . . ?
O2G' C21G C25G 117.2(9) . . ?
O2G C21G C25G 128.2(11) . . ?
C22G C21G C25G 111.8(6) . . ?
C21G C22G C23G 104.2(6) . . ?
C21G C22G H22D 110.9 . . ?
C23G C22G H22D 110.9 . . ?
C21G C22G H22E 110.9 . . ?
C23G C22G H22E 110.9 . . ?
H22D C22G H22E 108.9 . . ?
C22G C23G C24G 106.9(5) . . ?
C22G C23G H23D 110.3 . . ?
C24G C23G H23D 110.3 . . ?
C22G C23G H23E 110.3 . . ?
C24G C23G H23E 110.3 . . ?
H23D C23G H23E 108.6 . . ?
C23G C24G C25G 107.2(5) . . ?
C23G C24G C25G 118.1(6) . 2_757 ?
C25G C24G C25G 89.9(5) . 2_757 ?
C23G C24G H24G 113.1 . . ?
C25G C24G H24G 113.1 . . ?
C25G C24G H24G 113.1 2_757 . ?
C26G C25G C21G 110.9(6) . . ?
C26G C25G C24G 120.6(7) . . ?
C21G C25G C24G 103.9(5) . . ?
C26G C25G C24G 118.9(6) . 2_757 ?
C21G C25G C24G 110.1(6) . 2_757 ?
C24G C25G C24G 90.1(5) . 2_757 ?
C25G C26G H26A 109.5 . . ?
C25G C26G H26B 109.5 . . ?
H26A C26G H26B 109.5 . . ?
C25G C26G H26C 109.5 . . ?
H26A C26G H26C 109.5 . . ?
H26B C26G H26C 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
Eu01 O21 2.360(3) . yes
Eu01 O32 2.406(3) 2_666 yes
Eu01 O2M 2.413(3) . yes
Eu01 O31 2.413(3) . yes
Eu01 O12 2.441(3) . yes
Eu01 O1M 2.465(3) . yes
Eu01 O11 2.472(3) . yes
Eu01 O22 2.473(3) 2_666 yes
Eu01 O21 2.663(3) 2_666 yes
Eu01 C11 2.793(4) . no
Eu01 C21 2.939(4) 2_666 no
Eu01 Eu01 3.9779(5) 2_666 no
O1M C11M 1.209(10) . yes
O1M C14M 1.255(12) . yes
C11M N1M 1.259(12) . yes
C11M H11M 0.9500 . ?
N1M C12M 1.440(9) . yes
N1M C13M 1.464(9) . 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 . ?
C14M C18M 1.412(18) . yes
C14M C15M 1.539(17) . yes
C15M C16M 1.474(15) . yes
C15M H15A 0.9900 . ?
C15M H15B 0.9900 . ?
C16M C17M 1.518(18) . yes
C16M H16A 0.9900 . ?
C16M H16B 0.9900 . ?
C17M C18M 1.283(17) . yes
C17M H17M 0.9500 . ?
C18M C19M 1.498(13) . yes
C19M H19A 0.9800 . ?
C19M H19B 0.9800 . ?
C19M H19C 0.9800 . ?
O2M C21M 1.224(6) . yes
C21M N2M 1.281(8) . yes
C21M H21M 0.9500 . ?
N2M C22M 1.445(7) . yes
N2M C23M 1.456(7) . yes
C22M H22A 0.9800 . ?
C22M H22B 0.9800 . ?
C22M H22C 0.9800 . ?
C23M H23A 0.9800 . ?
C23M H23B 0.9800 . ?
C23M H23C 0.9800 . ?
O11 C11 1.257(5) . yes
C11 O12 1.259(5) . yes
C11 C12 1.475(6) . yes
C12 C13 1.392(6) . yes
C12 C15 1.46(4) 2_767 yes
C12 S12 1.683(7) . yes
C12 S11 1.722(5) 2_767 yes
C14 C14 1.372(9) 2_767 yes
C14 C15 1.403(8) . yes
C14 C13 1.410(6) . yes
C14 S12 1.669(7) . yes
C14 S11 1.697(4) . yes
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
O21 C21 1.272(5) . yes
C21 O22 1.256(5) . yes
C21 C22 1.472(6) . yes
C22 C23 1.380(5) . yes
C22 S21 1.736(4) 2_656 yes
C23 C24 1.412(5) . yes
C23 H23 0.9500 . ?
C24 C24 1.386(8) 2_656 yes
C24 S21 1.723(4) . yes
O31 C31 1.247(5) . yes
C31 O32 1.266(5) . yes
C31 C32 1.493(6) . yes
C32 C35 1.37(5) 2_667 yes
C32 C33 1.396(6) . yes
C32 S32 1.689(8) . yes
C32 S31 1.733(4) 2_667 yes
C34 C34 1.386(9) 2_667 yes
C34 C35 1.404(8) . yes
C34 C33 1.404(6) . yes
C34 S32 1.683(8) . yes
C34 S31 1.704(4) . yes
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
O1G C11G 1.237(9) . yes
C11G C15G 1.438(11) . yes
C11G C12G 1.516(12) . yes
C12G C13G 1.528(12) . yes
C12G H12D 0.9900 . ?
C12G H12E 0.9900 . ?
C13G C14G 1.496(12) . yes
C13G H13D 0.9900 . ?
C13G H13E 0.9900 . ?
C14G C15G 1.312(11) . yes
C14G H14G 0.9500 . ?
C15G C16G 1.488(11) . yes
C16G H16C 0.9800 . ?
C16G H16D 0.9800 . ?
C16G H16E 0.9800 . ?
O2G C21G 1.254(13) . yes
O2G' C21G 1.239(9) . yes
C21G C22G 1.488(9) . yes
C21G C25G 1.515(10) . yes
C22G C23G 1.520(9) . yes
C22G H22D 0.9900 . ?
C22G H22E 0.9900 . ?
C23G C24G 1.529(9) . yes
C23G H23D 0.9900 . ?
C23G H23E 0.9900 . ?
C24G C25G 1.548(8) . yes
C24G C25G 1.626(10) 2_757 yes
C24G H24G 1.0000 . ?
C25G C26G 1.488(10) . yes
C26G H26A 0.9800 . ?
C26G H26B 0.9800 . ?
C26G H26C 0.9800 . ?
