#------------------------------------------------------------------------------
#$Date: 2020-09-26 04:29:26 +0300 (Sat, 26 Sep 2020) $
#$Revision: 256783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241307.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_7241307
loop_
_publ_author_name
'Wei, Han'
'Wang, Cui-Li'
'gao, wei'
'Liu, Jie-Ping'
'Zhang, Xiumei'
_publ_section_title
;
 Novel 3D anionic heterometallic frameworks based on trinuclear CoII and
 trinuclear LnIII motifs: displaying slow magnetic relaxation and
 selective adsorption of methylene blue
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01254H
_journal_year                    2020
_chemical_formula_sum            'C66 H113 Co3 Eu3 N30 O49'
_chemical_formula_weight         2743.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-24 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.960(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.150(3)
_cell_length_b                   33.160(4)
_cell_length_c                   13.6800(14)
_cell_measurement_reflns_used    2485
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.38
_cell_volume                     12003(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29950
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.076
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.6660
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             5524
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         10738
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0510
_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)+(0.0782P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6681
_reflns_number_total             10738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01254h2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7241307
_shelx_shelxl_version_number     2014/7
_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   0.580
_shelx_estimated_absorpt_t_max   0.662
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'
'-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 0.5000 0.72179(2) 1.0000 0.03856(14) Uani 1 2 d S T P D .
Eu2 Eu 0.40575(2) 0.77779(2) 0.17089(2) 0.03571(12) Uani 1 1 d . U . . .
Co1 Co 0.36643(5) 0.5000 0.61261(11) 0.0412(3) Uani 1 2 d S T P . .
Co2 Co 0.23999(5) 0.5000 0.51234(10) 0.0405(3) Uani 1 2 d S T P . .
Co3 Co 0.29851(10) 0.46969(7) 0.33536(19) 0.0503(6) Uani 0.3940(13) 1 d D . P A
1
Co3' Co 0.3692(3) 0.5000 0.3795(5) 0.0503(6) Uani 0.212(3) 2 d DS T P A 2
N1 N 0.3412(2) 0.42507(15) 0.7361(4) 0.0451(14) Uani 1 1 d . . . . .
N2 N 0.3271(2) 0.45527(14) 0.6679(4) 0.0391(13) Uani 1 1 d . . . . .
N3 N 0.2772(2) 0.45548(15) 0.6251(4) 0.0396(13) Uani 1 1 d . . . . .
N4 N 0.2563(2) 0.42497(15) 0.6644(5) 0.0491(15) Uani 1 1 d . . . . .
N5 N 0.1639(2) 0.43625(16) 0.3736(5) 0.0509(16) Uani 1 1 d . . . . .
N6 N 0.2085(3) 0.45318(19) 0.4031(5) 0.0648(19) Uani 1 1 d . . . . .
N7 N 0.2361(4) 0.4383(3) 0.3507(8) 0.116(3) Uani 1 1 d . U . . .
N8 N 0.2063(4) 0.4082(3) 0.2894(7) 0.112(3) Uani 1 1 d . U . . .
N9 N 0.4179(3) 0.58160(18) 0.5995(5) 0.077(2) Uani 1 1 d D . . . .
N10 N 0.3883(5) 0.5521(3) 0.5372(10) 0.047(3) Uani 0.482(6) 1 d D U P B 1
N11 N 0.3544(6) 0.5641(3) 0.4407(10) 0.073(3) Uani 0.482(6) 1 d D . P B 1
N12 N 0.3645(5) 0.6044(3) 0.4355(10) 0.074(3) Uani 0.482(6) 1 d D . P B 1
N10' N 0.4060(6) 0.5428(3) 0.5684(9) 0.047(3) Uani 0.518(6) 1 d D . P A 2
N11' N 0.4071(6) 0.5448(3) 0.4681(10) 0.073(3) Uani 0.518(6) 1 d D . P A 2
N12' N 0.4180(6) 0.5831(3) 0.4422(10) 0.074(3) Uani 0.518(6) 1 d D . P A 2
O1 O 0.4208(2) 0.30680(15) 0.9723(5) 0.0708(17) Uani 1 1 d . . . . .
O2 O 0.37518(18) 0.27704(12) 1.0578(4) 0.0476(12) Uani 1 1 d . . . . .
O3 O 0.18765(19) 0.27370(13) 0.8762(4) 0.0564(14) Uani 1 1 d . . . . .
O4 O 0.1527(2) 0.32772(14) 0.7927(4) 0.0588(14) Uani 1 1 d . . . . .
O5 O 0.1208(2) 0.31248(15) -0.0054(4) 0.0653(16) Uani 1 1 d . . . . .
O6 O 0.05469(18) 0.27832(12) 0.0005(4) 0.0475(12) Uani 1 1 d . . . . .
O7 O -0.0434(2) 0.33421(15) 0.2184(5) 0.0688(16) Uani 1 1 d . . . . .
O8 O -0.0133(7) 0.3847(6) 0.3176(14) 0.131(6) Uani 0.68(2) 1 d . U P C 1
O9 O 0.4804(4) 0.7066(3) 0.8281(7) 0.080(3) Uani 0.695(9) 1 d . U P D 1
O10 O 0.5118(4) 0.7541(3) 0.7680(8) 0.062(3) Uani 0.695(9) 1 d D . P D 1
O8' O 0.0096(15) 0.3620(11) 0.365(3) 0.131(6) Uani 0.32(2) 1 d . . P C 2
O9' O 0.4445(9) 0.7250(7) 0.8125(15) 0.080(3) Uani 0.305(9) 1 d . . P D 2
O10' O 0.5124(11) 0.7376(7) 0.807(2) 0.062(3) Uani 0.305(9) 1 d . . P D 2
O11 O 0.4289(2) 0.77619(16) 0.3703(4) 0.0666(14) Uani 1 1 d . U . . .
O12 O 0.3979(3) 0.72115(18) 0.2771(4) 0.083(2) Uani 1 1 d . . . . .
O13 O 0.3054(4) 0.5000 0.4701(7) 0.090(2) Uani 1 2 d S TU P A .
H13 H 0.3059 0.5240 0.4495 0.108 Uiso 0.5 1 d R U P . .
O14 O 0.4266(3) 0.5000 0.7510(8) 0.100(3) Uani 1 2 d S T P B .
H14A H 0.4234 0.4806 0.7885 0.149 Uiso 1 1 d R U . . .
O15 O 0.1769(3) 0.5000 0.5560(7) 0.086(3) Uani 1 2 d S T P B .
H15 H 0.1737 0.5210 0.5886 0.103 Uiso 1 1 d R U . . .
O16 O 0.2936(8) 0.4343(5) 0.2024(10) 0.113(4) Uani 0.3940(13) 1 d D U P A 1
H16A H 0.3160 0.4415 0.1777 0.170 Uiso 0.3940(13) 1 d R U P A 1
H16B H 0.2648 0.4385 0.1573 0.170 Uiso 0.3940(13) 1 d R U P A 1
O17 O 0.2466(5) 0.5000 0.2161(8) 0.120(3) Uani 0.788(3) 2 d DS TU P A 1
H17A H 0.2162 0.5000 0.2125 0.144 Uiso 0.788(3) 2 d R U P A 1
H17B H 0.2510 0.5000 0.1575 0.144 Uiso 0.788(3) 2 d R U P A 1
O18 O 0.3558(4) 0.5000 0.3012(12) 0.113(3) Uani 0.788(3) 2 d DS TU P A 1
H18B H 0.3682 0.5168 0.3502 0.135 Uiso 0.3940(13) 1 d R U P A 1
H18C H 0.3395 0.5137 0.2478 0.135 Uiso 0.3940(13) 1 d R U P A 1
O19 O 0.3261(12) 0.4561(8) 0.276(2) 0.110(4) Uani 0.212(3) 1 d D U P A 2
H19B H 0.2972 0.4576 0.2812 0.132 Uiso 0.212(3) 1 d R U P A 2
H19C H 0.3381 0.4334 0.3002 0.132 Uiso 0.212(3) 1 d R U P A 2
O20 O 0.4034(19) 0.5000 0.265(3) 0.118(5) Uani 0.212(3) 2 d DS TU P A 2
H20A H 0.4272 0.5166 0.2889 0.177 Uiso 0.1060(13) 1 d R U P A 2
H20B H 0.4153 0.4767 0.2641 0.177 Uiso 0.1060(13) 1 d R U P A 2
O21 O 0.4964(5) 0.6530(3) 1.0625(11) 0.100(4) Uani 0.5 1 d . U P D .
H21A H 0.5152 0.6498 1.1256 0.151 Uiso 0.5 1 d R U P . .
H21B H 0.4663 0.6475 1.0565 0.151 Uiso 0.5 1 d R U P . .
C1 C 0.3794(3) 0.29990(18) 0.9878(5) 0.0432(18) Uani 1 1 d . . . . .
C2 C 0.1923(3) 0.3075(2) 0.8378(6) 0.052(2) Uani 1 1 d . . . . .
C3 C 0.2970(3) 0.40675(19) 0.7331(5) 0.0407(16) Uani 1 1 d . . . . .
C4 C 0.3343(3) 0.31957(19) 0.9189(6) 0.0451(18) Uani 1 1 d . . . . .
C5 C 0.2863(3) 0.3049(2) 0.9091(5) 0.0491(19) Uani 1 1 d . . . . .
H5 H 0.2840 0.2819 0.9462 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2415(3) 0.3233(2) 0.8460(6) 0.0511(19) Uani 1 1 d . . . . .
C7 C 0.2467(3) 0.3575(2) 0.7893(6) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.2177 0.3711 0.7488 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2933(3) 0.37169(19) 0.7919(6) 0.0467(18) Uani 1 1 d . . . . .
C9 C 0.3370(3) 0.35308(18) 0.8592(5) 0.0432(17) Uani 1 1 d . . . . .
H9 H 0.3685 0.3633 0.8642 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0853(3) 0.30555(19) 0.0353(5) 0.0408(17) Uani 1 1 d . . . . .
C11 C -0.0068(4) 0.3560(3) 0.2616(8) 0.084(3) Uani 1 1 d . U . . .
C12 C 0.1646(3) 0.4089(2) 0.3066(6) 0.058(2) Uani 1 1 d . . . . .
C13 C 0.0840(2) 0.32971(17) 0.1243(5) 0.0350(15) Uani 1 1 d . . . . .
C14 C 0.0420(3) 0.33037(19) 0.1550(5) 0.0472(18) Uani 1 1 d . . . . .
H14 H 0.0152 0.3132 0.1221 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0382(3) 0.3557(2) 0.2335(6) 0.056(2) Uani 1 1 d . . . . .
C16 C 0.0802(3) 0.3807(2) 0.2820(7) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.0792 0.3973 0.3361 0.080 Uiso 1 1 calc R U . . .
C17 C 0.1215(3) 0.3818(2) 0.2540(6) 0.0492(18) Uani 1 1 d . . . . .
C18 C 0.1229(3) 0.3567(2) 0.1735(6) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.1508 0.3579 0.1517 0.070 Uiso 1 1 calc R U . . .
C19 C 0.4835(3) 0.7245(2) 0.7578(7) 0.062(2) Uani 1 1 d D . . . .
C20 C 0.4198(3) 0.7399(3) 0.3658(6) 0.061(2) Uani 1 1 d . . . . .
C21 C 0.4121(5) 0.6085(3) 0.5196(7) 0.109(4) Uani 1 1 d D U . . .
C22 C 0.4616(3) 0.7073(2) 0.6510(5) 0.056(2) Uani 1 1 d . . . . .
C23 C 0.4536(3) 0.7316(2) 0.5638(6) 0.065(2) Uani 1 1 d . . . . .
H23 H 0.4626 0.7587 0.5721 0.079 Uiso 1 1 calc R U . . .
C24 C 0.4316(3) 0.7153(2) 0.4623(6) 0.064(2) Uani 1 1 d . . . . .
C25 C 0.4221(4) 0.6736(3) 0.4534(6) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.4095 0.6619 0.3877 0.088 Uiso 1 1 calc R U . . .
C26 C 0.4312(4) 0.6492(2) 0.5421(6) 0.077(3) Uani 1 1 d . . . . .
C27 C 0.4509(3) 0.6667(2) 0.6398(6) 0.067(3) Uani 1 1 d . . . . .
H27 H 0.4569 0.6507 0.6987 0.081 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'
Co Co 0.3494 0.9721 '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
O9 Eu1 O9 154.5(5) 2_657 . ?
O9 Eu1 O1 87.7(3) 2_657 6_565 ?
O9 Eu1 O1 82.0(3) . 6_565 ?
O9 Eu1 O1 82.0(3) 2_657 5_667 ?
O9 Eu1 O1 87.7(3) . 5_667 ?
O1 Eu1 O1 132.0(3) 6_565 5_667 ?
O9 Eu1 O6 103.7(3) 2_657 3_556 ?
O9 Eu1 O6 95.9(3) . 3_556 ?
O1 Eu1 O6 152.35(18) 6_565 3_556 ?
O1 Eu1 O6 75.09(16) 5_667 3_556 ?
O9 Eu1 O6 95.9(3) 2_657 4_556 ?
O9 Eu1 O6 103.7(3) . 4_556 ?
O1 Eu1 O6 75.09(16) 6_565 4_556 ?
O1 Eu1 O6 152.35(19) 5_667 4_556 ?
O6 Eu1 O6 78.7(2) 3_556 4_556 ?
O9 Eu1 O21 97.5(4) 2_657 2_657 ?
O9 Eu1 O21 57.3(4) . 2_657 ?
O1 Eu1 O21 73.5(3) 6_565 2_657 ?
O1 Eu1 O21 61.8(3) 5_667 2_657 ?
O6 Eu1 O21 128.2(3) 3_556 2_657 ?
O6 Eu1 O21 145.2(3) 4_556 2_657 ?
O9 Eu1 O21 57.3(4) 2_657 . ?
O9 Eu1 O21 97.5(4) . . ?
O1 Eu1 O21 61.8(3) 6_565 . ?
O1 Eu1 O21 73.5(3) 5_667 . ?
O6 Eu1 O21 145.2(3) 3_556 . ?
O6 Eu1 O21 128.2(3) 4_556 . ?
O21 Eu1 O21 42.8(6) 2_657 . ?
O1 Eu1 O9' 67.9(5) 6_565 . ?
O1 Eu1 O9' 114.2(6) 5_667 . ?
O6 Eu1 O9' 98.2(5) 3_556 . ?
O6 Eu1 O9' 78.0(6) 4_556 . ?
O21 Eu1 O9' 76.6(6) 2_657 . ?
O21 Eu1 O9' 108.1(6) . . ?
O1 Eu1 O9' 114.2(6) 6_565 2_657 ?
O1 Eu1 O9' 67.9(5) 5_667 2_657 ?
O6 Eu1 O9' 78.0(6) 3_556 2_657 ?
O6 Eu1 O9' 98.2(5) 4_556 2_657 ?
O21 Eu1 O9' 108.1(6) 2_657 2_657 ?
O21 Eu1 O9' 76.6(6) . 2_657 ?
O9' Eu1 O9' 175.1(10) . 2_657 ?
O1 Eu1 O10' 79.1(6) 6_565 2_657 ?
O1 Eu1 O10' 109.9(6) 5_667 2_657 ?
O6 Eu1 O10' 97.7(6) 3_556 2_657 ?
O6 Eu1 O10' 65.1(5) 4_556 2_657 ?
O21 Eu1 O10' 122.1(6) 2_657 2_657 ?
O21 Eu1 O10' 79.3(6) . 2_657 ?
O9' Eu1 O10' 135.6(8) . 2_657 ?
O9' Eu1 O10' 43.1(7) 2_657 2_657 ?
O1 Eu1 O10' 109.9(6) 6_565 . ?
O1 Eu1 O10' 79.1(6) 5_667 . ?
O6 Eu1 O10' 65.1(5) 3_556 . ?
O6 Eu1 O10' 97.7(6) 4_556 . ?
O21 Eu1 O10' 79.3(6) 2_657 . ?
O21 Eu1 O10' 122.1(6) . . ?
O9' Eu1 O10' 43.1(8) . . ?
O9' Eu1 O10' 135.6(8) 2_657 . ?
O10' Eu1 O10' 158.6(10) 2_657 . ?
O7 Eu2 O10 74.1(3) 3 2_656 ?
O7 Eu2 O2 149.72(18) 3 6_564 ?
O10 Eu2 O2 94.1(3) 2_656 6_564 ?
O7 Eu2 O5 80.9(2) 3 4 ?
O10 Eu2 O5 116.7(3) 2_656 4 ?
O2 Eu2 O5 79.93(17) 6_564 4 ?
O7 Eu2 O12 129.2(2) 3 . ?
O10 Eu2 O12 78.9(3) 2_656 . ?
O2 Eu2 O12 73.04(18) 6_564 . ?
O5 Eu2 O12 149.9(2) 4 . ?
O7 Eu2 O3 127.98(18) 3 4_556 ?
O10 Eu2 O3 156.1(3) 2_656 4_556 ?
O2 Eu2 O3 70.77(16) 6_564 4_556 ?
O5 Eu2 O3 79.8(2) 4 4_556 ?
O12 Eu2 O3 79.0(2) . 4_556 ?
O7 Eu2 O4 78.14(18) 3 4_556 ?
O10 Eu2 O4 142.9(3) 2_656 4_556 ?
O2 Eu2 O4 121.66(17) 6_564 4_556 ?
O5 Eu2 O4 81.82(18) 4 4_556 ?
O12 Eu2 O4 101.0(2) . 4_556 ?
O3 Eu2 O4 51.58(15) 4_556 4_556 ?
O7 Eu2 O11 79.07(19) 3 . ?
O10 Eu2 O11 75.6(3) 2_656 . ?
O2 Eu2 O11 125.70(16) 6_564 . ?
O5 Eu2 O11 152.27(17) 4 . ?
O12 Eu2 O11 52.69(18) . . ?
O3 Eu2 O11 97.82(19) 4_556 . ?
O4 Eu2 O11 75.46(19) 4_556 . ?
O7 Eu2 O10' 86.7(6) 3 2_656 ?
O2 Eu2 O10' 78.0(6) 6_564 2_656 ?
O5 Eu2 O10' 109.5(6) 4 2_656 ?
O12 Eu2 O10' 77.9(7) . 2_656 ?
O3 Eu2 O10' 145.3(6) 4_556 2_656 ?
O4 Eu2 O10' 159.5(6) 4_556 2_656 ?
O11 Eu2 O10' 88.3(6) . 2_656 ?
O7 Eu2 C2 103.1(2) 3 4_556 ?
O10 Eu2 C2 162.4(3) 2_656 4_556 ?
O2 Eu2 C2 96.09(19) 6_564 4_556 ?
O5 Eu2 C2 79.3(2) 4 4_556 ?
O12 Eu2 C2 90.4(2) . 4_556 ?
O3 Eu2 C2 25.72(16) 4_556 4_556 ?
O4 Eu2 C2 25.86(17) 4_556 4_556 ?
O11 Eu2 C2 86.8(2) . 4_556 ?
O10' Eu2 C2 168.0(6) 2_656 4_556 ?
O7 Eu2 O6 81.45(16) 3 4 ?
O10 Eu2 O6 71.5(3) 2_656 4 ?
O2 Eu2 O6 68.31(14) 6_564 4 ?
O5 Eu2 O6 47.63(16) 4 4 ?
O12 Eu2 O6 128.50(18) . 4 ?
O3 Eu2 O6 116.86(16) 4_556 4 ?
O4 Eu2 O6 127.84(15) 4_556 4 ?
O11 Eu2 O6 145.22(17) . 4 ?
O10' Eu2 O6 62.0(6) 2_656 4 ?
C2 Eu2 O6 125.81(17) 4_556 4 ?
O7 Eu2 C10 77.14(19) 3 4 ?
O10 Eu2 C10 92.7(3) 2_656 4 ?
O2 Eu2 C10 75.68(17) 6_564 4 ?
O5 Eu2 C10 24.49(17) 4 4 ?
O12 Eu2 C10 146.83(19) . 4 ?
O3 Eu2 C10 100.95(18) 4_556 4 ?
O4 Eu2 C10 104.56(18) 4_556 4 ?
O11 Eu2 C10 155.62(18) . 4 ?
O10' Eu2 C10 85.1(6) 2_656 4 ?
C2 Eu2 C10 103.74(19) 4_556 4 ?
O6 Eu2 C10 23.55(14) 4 4 ?
N10' Co1 N10' 89.3(7) 6_565 . ?
N10' Co1 O14 84.9(4) 6_565 . ?
N10' Co1 O14 84.9(4) . . ?
N10' Co1 O13 94.7(4) 6_565 . ?
N10' Co1 O13 94.7(4) . . ?
O14 Co1 O13 179.4(4) . . ?
N10' Co1 N2 176.9(4) 6_565 6_565 ?
N10' Co1 N2 91.4(4) . 6_565 ?
O14 Co1 N2 92.1(3) . 6_565 ?
O13 Co1 N2 88.3(2) . 6_565 ?
N10' Co1 N2 91.3(4) 6_565 . ?
N10' Co1 N2 176.9(4) . . ?
O14 Co1 N2 92.1(3) . . ?
O13 Co1 N2 88.3(2) . . ?
N2 Co1 N2 87.9(3) 6_565 . ?
O14 Co1 N10 99.0(3) . . ?
O13 Co1 N10 80.6(3) . . ?
N2 Co1 N10 83.3(4) 6_565 . ?
N2 Co1 N10 166.0(4) . . ?
O14 Co1 N10 99.0(3) . 6_565 ?
O13 Co1 N10 80.6(3) . 6_565 ?
N2 Co1 N10 166.0(4) 6_565 6_565 ?
N2 Co1 N10 83.3(4) . 6_565 ?
N10 Co1 N10 103.2(8) . 6_565 ?
O15 Co2 O13 179.1(4) . . ?
O15 Co2 N6 90.6(3) . . ?
O13 Co2 N6 90.0(3) . . ?
O15 Co2 N6 90.6(3) . 6_565 ?
O13 Co2 N6 90.0(3) . 6_565 ?
N6 Co2 N6 93.8(4) . 6_565 ?
O15 Co2 N3 92.8(2) . 6_565 ?
O13 Co2 N3 86.5(2) . 6_565 ?
N6 Co2 N3 175.5(2) . 6_565 ?
N6 Co2 N3 89.2(2) 6_565 6_565 ?
O15 Co2 N3 92.8(2) . . ?
O13 Co2 N3 86.5(2) . . ?
N6 Co2 N3 89.2(2) . . ?
N6 Co2 N3 175.5(3) 6_565 . ?
N3 Co2 N3 87.6(3) 6_565 . ?
Co3 Co3 O17 60.54(15) 6_565 . ?
Co3 Co3 O13 60.63(14) 6_565 . ?
O17 Co3 O13 107.4(4) . . ?
Co3 Co3 N11 122.9(3) 6_565 6_565 ?
O17 Co3 N11 172.3(5) . 6_565 ?
O13 Co3 N11 79.8(4) . 6_565 ?
Co3 Co3 O18 61.18(14) 6_565 . ?
O17 Co3 O18 88.9(5) . . ?
O13 Co3 O18 97.0(4) . . ?
N11 Co3 O18 87.4(5) 6_565 . ?
Co3 Co3 N7 119.5(3) 6_565 . ?
O17 Co3 N7 86.0(4) . . ?
O13 Co3 N7 88.8(3) . . ?
N11 Co3 N7 97.2(5) 6_565 . ?
O18 Co3 N7 173.2(5) . . ?
Co3 Co3 O16 123.5(5) 6_565 . ?
O17 Co3 O16 76.6(6) . . ?
O13 Co3 O16 175.7(5) . . ?
N11 Co3 O16 96.3(6) 6_565 . ?
O18 Co3 O16 84.5(6) . . ?
N7 Co3 O16 90.0(6) . . ?
N11' Co3' N11' 97.1(8) 6_565 . ?
N11' Co3' O19 87.7(10) 6_565 . ?
N11' Co3' O19 175.1(10) . . ?
N11' Co3' O19 175.1(10) 6_565 6_565 ?
N11' Co3' O19 87.7(10) . 6_565 ?
O19 Co3' O19 87.5(19) . 6_565 ?
N11' Co3' O20 99.7(11) 6_565 . ?
N11' Co3' O20 99.7(11) . . ?
O19 Co3' O20 78.6(14) . . ?
O19 Co3' O20 78.6(14) 6_565 . ?
N2 N1 C3 105.1(5) . . ?
N3 N2 N1 109.3(5) . . ?
N3 N2 Co1 116.1(4) . . ?
N1 N2 Co1 134.5(5) . . ?
N2 N3 N4 110.8(5) . . ?
N2 N3 Co2 120.5(4) . . ?
N4 N3 Co2 128.7(4) . . ?
C3 N4 N3 103.2(6) . . ?
C12 N5 N6 106.0(6) . . ?
N5 N6 N7 110.6(7) . . ?
N5 N6 Co2 131.0(5) . . ?
N7 N6 Co2 118.3(6) . . ?
N6 N7 N8 104.6(8) . . ?
N6 N7 Co3 122.1(6) . . ?
N8 N7 Co3 130.3(8) . . ?
C12 N8 N7 106.3(8) . . ?
N10' N9 C21 114.5(8) . . ?
N10 N9 C21 94.9(8) . . ?
N9 N10 N11 117.3(10) . . ?
N9 N10 Co1 118.3(8) . . ?
N11 N10 Co1 117.1(8) . . ?
N12 N11 N10 103.8(11) . . ?
N12 N11 Co3 127.9(9) . 6_565 ?
N10 N11 Co3 128.2(7) . 6_565 ?
N11 N12 C21 101.7(10) . . ?
N9 N10' N11' 100.2(9) . . ?
N9 N10' Co1 132.3(9) . . ?
N11' N10' Co1 122.1(8) . . ?
N12' N11' N10' 112.4(10) . . ?
N12' N11' Co3' 130.8(10) . . ?
N10' N11' Co3' 112.4(8) . . ?
N11' N12' C21 105.3(10) . . ?
C1 O1 Eu1 141.1(4) . 5_667 ?
C1 O2 Eu2 149.0(4) . 6_566 ?
C2 O3 Eu2 95.5(5) . 4_546 ?
C2 O4 Eu2 94.7(4) . 4_546 ?
C10 O5 Eu2 106.0(4) . 4_545 ?
C10 O6 Eu1 158.7(5) . 3_444 ?
C10 O6 Eu2 84.6(4) . 4_545 ?
Eu1 O6 Eu2 114.15(16) 3_444 4_545 ?
C11 O7 Eu2 161.2(7) . 3_445 ?
C19 O9 Eu1 133.1(8) . . ?
C19 O10 Eu2 146.5(9) . 2_656 ?
C19 O9' Eu1 101.6(12) . . ?
C19 O10' Eu2 145(2) . 2_656 ?
C19 O10' Eu1 102.7(19) . . ?
Eu2 O10' Eu1 111.9(9) 2_656 . ?
C20 O11 Eu2 89.7(5) . . ?
C20 O12 Eu2 94.4(5) . . ?
Co3 O13 Co3 58.7(3) . 6_565 ?
Co3 O13 Co2 115.0(4) . . ?
Co3 O13 Co2 115.0(4) 6_565 . ?
Co3 O13 Co1 128.8(4) . . ?
Co3 O13 Co1 128.8(4) 6_565 . ?
Co2 O13 Co1 104.9(4) . . ?
Co3 O13 H13 99.8 . . ?
Co3 O13 H13 41.2 6_565 . ?
Co2 O13 H13 101.8 . . ?
Co1 O13 H13 101.9 . . ?
Co1 O14 H14A 109.3 . . ?
Co2 O15 H15 114.1 . . ?
Co3 O16 H16A 110.3 . . ?
Co3 O16 H16B 107.4 . . ?
H16A O16 H16B 108.8 . . ?
Co3 O17 Co3 58.9(3) . 6_565 ?
Co3 O17 H17A 118.9 . . ?
Co3 O17 H17A 118.9 6_565 . ?
Co3 O17 H17B 117.2 . . ?
Co3 O17 H17B 117.2 6_565 . ?
H17A O17 H17B 114.6 . . ?
Co3 O18 Co3 57.6(3) 6_565 . ?
Co3 O18 H18B 69.4 6_565 . ?
Co3 O18 H18B 106.2 . . ?
Co3 O18 H18C 72.6 6_565 . ?
Co3 O18 H18C 102.5 . . ?
H18B O18 H18C 106.5 . . ?
Co3' O19 H19B 104.5 . . ?
Co3' O19 H19C 106.7 . . ?
H19B O19 H19C 106.5 . . ?
Co3' O20 H20A 102.2 . . ?
Co3' O20 H20B 106.9 . . ?
H20A O20 H20B 109.6 . . ?
O21 O21 Eu1 68.6(3) 2_657 . ?
O21 O21 H21A 137.3 2_657 . ?
Eu1 O21 H21A 112.6 . . ?
O21 O21 H21B 110.3 2_657 . ?
Eu1 O21 H21B 109.0 . . ?
H21A O21 H21B 109.2 . . ?
O2 C1 O1 124.4(7) . . ?
O2 C1 C4 118.3(7) . . ?
O1 C1 C4 117.3(6) . . ?
O3 C2 O4 118.2(7) . . ?
O3 C2 C6 121.5(7) . . ?
O4 C2 C6 120.3(6) . . ?
O3 C2 Eu2 58.8(4) . 4_546 ?
O4 C2 Eu2 59.5(4) . 4_546 ?
C6 C2 Eu2 177.6(5) . 4_546 ?
N4 C3 N1 111.5(5) . . ?
N4 C3 C8 123.0(6) . . ?
N1 C3 C8 125.4(6) . . ?
C9 C4 C5 117.6(7) . . ?
C9 C4 C1 121.7(6) . . ?
C5 C4 C1 120.6(6) . . ?
C4 C5 C6 123.0(6) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 116.7(7) . . ?
C5 C6 C2 121.7(6) . . ?
C7 C6 C2 121.6(7) . . ?
C8 C7 C6 122.3(7) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C9 118.6(6) . . ?
C7 C8 C3 120.7(7) . . ?
C9 C8 C3 120.5(7) . . ?
C4 C9 C8 121.6(7) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
O6 C10 O5 119.9(6) . . ?
O6 C10 C13 120.6(7) . . ?
O5 C10 C13 119.5(6) . . ?
O6 C10 Eu2 71.9(4) . 4_545 ?
O5 C10 Eu2 49.5(3) . 4_545 ?
C13 C10 Eu2 164.2(5) . 4_545 ?
O7 C11 O8 117.4(11) . . ?
O7 C11 O8' 121.5(17) . . ?
O7 C11 C15 122.3(8) . . ?
O8 C11 C15 119.0(10) . . ?
O8' C11 C15 105.2(17) . . ?
N8 C12 N5 112.4(7) . . ?
N8 C12 C17 123.5(7) . . ?
N5 C12 C17 124.1(7) . . ?
C14 C13 C18 117.1(6) . . ?
C14 C13 C10 121.8(6) . . ?
C18 C13 C10 120.7(6) . . ?
C13 C14 C15 122.8(6) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 116.4(7) . . ?
C14 C15 C11 120.9(7) . . ?
C16 C15 C11 122.8(7) . . ?
C17 C16 C15 123.4(7) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C17 C18 118.0(7) . . ?
C16 C17 C12 121.5(7) . . ?
C18 C17 C12 120.4(7) . . ?
C17 C18 C13 122.3(7) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
O9 C19 O10 122.6(10) . . ?
O10' C19 C22 145(2) . . ?
O9 C19 C22 119.6(8) . . ?
O10 C19 C22 116.6(9) . . ?
O10' C19 O9' 103(2) . . ?
C22 C19 O9' 111.1(10) . . ?
O10' C19 Eu1 60.1(17) . . ?
O9 C19 Eu1 31.5(5) . . ?
O10 C19 Eu1 92.6(7) . . ?
C22 C19 Eu1 150.7(5) . . ?
O9' C19 Eu1 50.5(9) . . ?
O11 C20 O12 122.2(8) . . ?
O11 C20 C24 120.8(7) . . ?
O12 C20 C24 117.0(7) . . ?
N9 C21 N12' 101.3(9) . . ?
N9 C21 N12 113.5(9) . . ?
N9 C21 C26 120.0(8) . . ?
N12' C21 C26 126.0(9) . . ?
N12 C21 C26 115.8(9) . . ?
C27 C22 C23 120.4(7) . . ?
C27 C22 C19 119.0(7) . . ?
C23 C22 C19 120.6(7) . . ?
C22 C23 C24 120.5(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 117.7(7) . . ?
C25 C24 C20 118.8(7) . . ?
C23 C24 C20 123.4(7) . . ?
C26 C25 C24 121.1(7) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 119.2(7) . . ?
C27 C26 C21 126.3(8) . . ?
C25 C26 C21 113.9(8) . . ?
C22 C27 C26 121.0(7) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
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 O9 2.281(9) 2_657 ?
Eu1 O9 2.281(9) . ?
Eu1 O1 2.333(5) 6_565 ?
Eu1 O1 2.333(5) 5_667 ?
Eu1 O6 2.425(5) 3_556 ?
Eu1 O6 2.425(5) 4_556 ?
Eu1 O21 2.451(10) 2_657 ?
Eu1 O21 2.452(10) . ?
Eu1 O9' 2.51(2) . ?
Eu1 O9' 2.51(2) 2_657 ?
Eu1 O10' 2.83(3) 2_657 ?
Eu1 O10' 2.83(3) . ?
Eu2 O7 2.310(5) 3 ?
Eu2 O10 2.319(9) 2_656 ?
Eu2 O2 2.352(4) 6_564 ?
Eu2 O5 2.419(5) 4 ?
Eu2 O12 2.430(5) . ?
Eu2 O3 2.488(5) 4_556 ?
Eu2 O4 2.502(5) 4_556 ?
Eu2 O11 2.579(5) . ?
Eu2 O10' 2.59(3) 2_656 ?
Eu2 C2 2.896(8) 4_556 ?
Eu2 O6 2.919(5) 4 ?
Eu2 C10 3.057(7) 4 ?
Co1 N10' 2.019(12) 6_565 ?
Co1 N10' 2.019(12) . ?
Co1 O14 2.065(9) . ?
Co1 O13 2.114(10) . ?
Co1 N2 2.138(5) 6_565 ?
Co1 N2 2.138(5) . ?
Co1 N10 2.206(14) . ?
Co1 N10 2.206(14) 6_565 ?
Co2 O15 2.059(9) . ?
Co2 O13 2.110(9) . ?
Co2 N6 2.127(7) . ?
Co2 N6 2.127(7) 6_565 ?
Co2 N3 2.134(5) 6_565 ?
Co2 N3 2.134(5) . ?
Co3 Co3 2.010(5) 6_565 ?
Co3 O17 2.043(8) . ?
Co3 O13 2.049(8) . ?
Co3 N11 2.063(13) 6_565 ?
Co3 O18 2.085(8) . ?
Co3 N7 2.115(10) . ?
Co3 O16 2.129(9) . ?
Co3' N11' 1.982(13) 6_565 ?
Co3' N11' 1.982(13) . ?
Co3' O19 2.105(10) . ?
Co3' O19 2.105(10) 6_565 ?
Co3' O20 2.105(10) . ?
N1 N2 1.333(6) . ?
N1 C3 1.374(8) . ?
N2 N3 1.325(7) . ?
N3 N4 1.368(7) . ?
N4 C3 1.351(8) . ?
N5 C12 1.295(8) . ?
N5 N6 1.306(8) . ?
N6 N7 1.319(10) . ?
N7 N8 1.387(10) . ?
N8 C12 1.272(11) . ?
N9 N10' 1.362(8) . ?
N9 N10 1.375(9) . ?
N9 C21 1.378(8) . ?
N10 N11 1.397(9) . ?
N11 N12 1.374(9) . ?
N11 Co3 2.063(13) 6_565 ?
N12 C21 1.444(9) . ?
N10' N11' 1.386(9) . ?
N11' N12' 1.382(9) . ?
N12' C21 1.407(9) . ?
O1 C1 1.272(8) . ?
O1 Eu1 2.333(5) 5_667 ?
O2 C1 1.259(7) . ?
O2 Eu2 2.352(4) 6_566 ?
O3 C2 1.262(7) . ?
O3 Eu2 2.488(5) 4_546 ?
O4 C2 1.267(9) . ?
O4 Eu2 2.502(5) 4_546 ?
O5 C10 1.318(8) . ?
O5 Eu2 2.419(5) 4_545 ?
O6 C10 1.227(7) . ?
O6 Eu1 2.424(5) 3_444 ?
O6 Eu2 2.919(5) 4_545 ?
O7 C11 1.232(10) . ?
O7 Eu2 2.310(5) 3_445 ?
O8 C11 1.271(15) . ?
O9 C19 1.159(11) . ?
O10 C19 1.241(8) . ?
O10 Eu2 2.319(9) 2_656 ?
O8' C11 1.34(4) . ?
O9' C19 1.52(2) . ?
O10' C19 0.96(3) . ?
O10' Eu2 2.59(3) 2_656 ?
O11 C20 1.229(9) . ?
O12 C20 1.315(9) . ?
O13 Co3 2.049(8) 6_565 ?
O13 H13 0.8456 . ?
O14 H14A 0.8478 . ?
O15 H15 0.8469 . ?
O16 H16A 0.8450 . ?
O16 H16B 0.8464 . ?
O17 Co3 2.043(8) 6_565 ?
O17 H17A 0.8424 . ?
O17 H17B 0.8521 . ?
O18 Co3 2.085(8) 6_565 ?
O18 H18B 0.8493 . ?
O18 H18C 0.8498 . ?
O19 H19B 0.8425 . ?
O19 H19C 0.8454 . ?
O20 H20A 0.8442 . ?
O20 H20B 0.8443 . ?
O21 O21 1.79(3) 2_657 ?
O21 H21A 0.8519 . ?
O21 H21B 0.8424 . ?
C1 C4 1.453(9) . ?
C2 C6 1.449(10) . ?
C2 Eu2 2.896(8) 4_546 ?
C3 C8 1.437(8) . ?
C4 C9 1.397(8) . ?
C4 C5 1.398(9) . ?
C5 C6 1.401(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(8) . ?
C7 C8 1.382(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(9) . ?
C9 H9 0.9300 . ?
C10 C13 1.469(8) . ?
C10 Eu2 3.057(7) 4_545 ?
C11 C15 1.446(11) . ?
C12 C17 1.482(10) . ?
C13 C14 1.383(9) . ?
C13 C18 1.397(9) . ?
C14 C15 1.395(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.410(10) . ?
C16 C17 1.343(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(9) . ?
C18 H18 0.9300 . ?
C19 C22 1.491(10) . ?
C20 C24 1.489(10) . ?
C21 C26 1.447(11) . ?
C22 C27 1.378(10) . ?
C22 C23 1.393(10) . ?
C23 C24 1.419(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(10) . ?
C25 C26 1.407(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(10) . ?
C27 H27 0.9300 . ?
