#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:27:47 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708001.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_7708001
loop_
_publ_author_name
'Demakov, Pavel A.'
'Ryadun, Alexey A.'
'Dorovatovskii, Pavel V.'
'Lazarenko, Vladimir A.'
'Samsonenko, Denis G.'
'Brylev, Konstantin A.'
'Fedin, Vladimir P.'
'Dybtsev, Danil N.'
_publ_section_title
;
 Intense multi-colored luminescence in a series of rare-earth
 metal-organic frameworks with aliphatic linkers.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11899
_journal_page_last               11908
_journal_paper_doi               10.1039/d1dt00872b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C49.5 H49.5 Eu2 N4.5 O12.5'
_chemical_formula_weight         1211.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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
;
2020-08-23 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.11(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.423(10)
_cell_length_b                   17.902(9)
_cell_length_c                   12.892(7)
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.9
_cell_volume                     2375(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79272
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12044
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         30.977
_diffrn_reflns_theta_min         3.304
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    3.552
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.0201(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         5239
_refine_ls_number_restraints     1889
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0514
_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)+(0.0620P)²+8.3260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4611
_reflns_number_total             5239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00872b2.cif
_cod_data_source_block           va21-2
_cod_depositor_comments
'Adding full bibliography for 7707996--7708001.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708001
_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   0.815
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.48769(3) 0.55415(2) 0.36687(2) 0.03557(16) Uani 1 1 d . . . . .
O11 O 0.5133(5) 0.4246(2) 0.3443(4) 0.0476(10) Uani 1 1 d . . . . .
C11 C 0.5620(6) 0.3700(3) 0.4005(5) 0.0460(14) Uani 1 1 d . . . . .
O12 O 0.5568(5) 0.3619(2) 0.4972(4) 0.0517(11) Uani 1 1 d . . . . .
C12 C 0.6340(7) 0.3130(4) 0.3438(6) 0.0548(17) Uani 1 1 d . . . . .
H12 H 0.683716 0.341566 0.296591 0.066 Uiso 1 1 calc R U . . .
O13 O 0.8451(5) 0.1510(3) 0.1347(5) 0.0637(14) Uani 1 1 d . . . . .
C13 C 0.5406(8) 0.2617(4) 0.2741(8) 0.074(3) Uani 1 1 d . . . . .
H13A H 0.478304 0.292347 0.225906 0.089 Uiso 1 1 calc R U . . .
H13B H 0.490616 0.231819 0.318424 0.089 Uiso 1 1 calc R U . . .
C14 C 0.6132(8) 0.2091(5) 0.2095(8) 0.074(2) Uani 1 1 d . . . . .
H14A H 0.550210 0.174045 0.169801 0.089 Uiso 1 1 calc R U . . .
H14B H 0.652725 0.238811 0.158043 0.089 Uiso 1 1 calc R U . . .
O14 O 0.8338(7) 0.0551(3) 0.2375(5) 0.0690(16) Uani 1 1 d . . . . .
C15 C 0.7175(8) 0.1652(4) 0.2765(8) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.675447 0.130312 0.321578 0.086 Uiso 1 1 calc R U . . .
C16 C 0.8095(8) 0.2175(4) 0.3487(8) 0.067(2) Uani 1 1 d . . . . .
H16A H 0.874494 0.187474 0.395298 0.080 Uiso 1 1 calc R U . . .
H16B H 0.856551 0.250256 0.305492 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7317(8) 0.2658(4) 0.4157(7) 0.0618(19) Uani 1 1 d . . . . .
H17A H 0.685680 0.233319 0.459930 0.074 Uiso 1 1 calc R U . . .
H17B H 0.791510 0.298662 0.462629 0.074 Uiso 1 1 calc R U . . .
C18 C 0.8023(6) 0.1173(3) 0.2084(5) 0.0441(14) Uani 1 1 d . . . . .
O21 O 0.6390(4) 0.5142(2) 0.5099(3) 0.0397(9) Uani 1 1 d . . . . .
C21 C 0.7488(5) 0.4994(3) 0.5671(4) 0.0356(11) Uani 1 1 d . . . . .
C22 C 0.8708(5) 0.5187(3) 0.5243(5) 0.0401(12) Uani 1 1 d . . . . .
H22 H 0.858850 0.568983 0.490396 0.048 Uiso 1 1 calc R U . . .
O22 O 0.7505(4) 0.4661(3) 0.6530(4) 0.0473(10) Uani 1 1 d . . . . .
C23 C 0.9900(6) 0.5216(4) 0.6079(5) 0.0432(13) Uani 1 1 d . . . . .
H23A H 1.001000 0.472912 0.644702 0.052 Uiso 1 1 calc R U . . .
H23B H 0.977945 0.560387 0.660227 0.052 Uiso 1 1 calc R U . . .
C24 C 1.1114(6) 0.5390(4) 0.5609(5) 0.0433(13) Uani 1 1 d . . . . .
H24A H 1.188300 0.538146 0.616913 0.052 Uiso 1 1 calc R U . . .
H24B H 1.104202 0.589677 0.529772 0.052 Uiso 1 1 calc R U . . .
N31 N 0.400(2) 0.5280(11) 0.170(2) 0.052(2) Uani 0.3333 1 d D U P A 1
N32 N 0.381(4) 0.6659(15) 0.2561(19) 0.045(2) Uani 0.3333 1 d D U P A 1
C31 C 0.418(3) 0.4578(14) 0.1350(16) 0.055(2) Uani 0.3333 1 d D U P A 1
H31 H 0.455938 0.421244 0.184072 0.066 Uiso 0.3333 1 calc R U P A 1
C32 C 0.384(3) 0.4368(13) 0.0290(14) 0.063(3) Uani 0.3333 1 d D U P A 1
H32 H 0.401935 0.389299 0.001953 0.075 Uiso 0.3333 1 calc R U P A 1
C33 C 0.318(3) 0.4946(11) -0.0323(17) 0.063(3) Uani 0.3333 1 d D U P A 1
H33 H 0.283199 0.483032 -0.103038 0.075 Uiso 0.3333 1 calc R U P A 1
C34 C 0.301(3) 0.5681(11) 0.0024(15) 0.059(2) Uani 0.3333 1 d D U P A 1
C35 C 0.241(3) 0.6292(12) -0.0555(18) 0.061(2) Uani 0.3333 1 d D U P A 1
H35 H 0.211454 0.621737 -0.128197 0.073 Uiso 0.3333 1 calc R U P A 1
C36 C 0.223(3) 0.7006(13) -0.0139(15) 0.058(2) Uani 0.3333 1 d D U P A 1
H36 H 0.180454 0.738632 -0.057865 0.070 Uiso 0.3333 1 calc R U P A 1
C37 C 0.267(3) 0.7151(10) 0.0931(15) 0.053(2) Uani 0.3333 1 d D U P A 1
C38 C 0.264(3) 0.7854(11) 0.1414(15) 0.050(2) Uani 0.3333 1 d D U P A 1
H38 H 0.223307 0.825970 0.101664 0.060 Uiso 0.3333 1 calc R U P A 1
C39 C 0.320(3) 0.7975(14) 0.2465(15) 0.050(2) Uani 0.3333 1 d D U P A 1
H39 H 0.319912 0.845227 0.278859 0.060 Uiso 0.3333 1 calc R U P A 1
C3A C 0.375(4) 0.7341(13) 0.3006(16) 0.047(2) Uani 0.3333 1 d D U P A 1
H3A H 0.409825 0.739403 0.372840 0.056 Uiso 0.3333 1 calc R U P A 1
C3B C 0.329(3) 0.6558(10) 0.1537(18) 0.050(2) Uani 0.3333 1 d D U P A 1
C3C C 0.344(3) 0.5847(10) 0.1092(15) 0.053(2) Uani 0.3333 1 d D U P A 1
N41 N 0.419(2) 0.5510(9) 0.1697(15) 0.051(2) Uani 0.3333 1 d D U P A 2
N42 N 0.393(3) 0.6760(11) 0.2808(13) 0.043(2) Uani 0.3333 1 d D U P A 2
C41 C 0.441(2) 0.4882(12) 0.1156(13) 0.055(2) Uani 0.3333 1 d D U P A 2
H41 H 0.489198 0.448550 0.151618 0.066 Uiso 0.3333 1 calc R U P A 2
C42 C 0.393(2) 0.4803(12) 0.0078(13) 0.058(2) Uani 0.3333 1 d D U P A 2
H42 H 0.408656 0.436546 -0.029975 0.070 Uiso 0.3333 1 calc R U P A 2
C43 C 0.321(2) 0.5407(10) -0.0410(16) 0.059(2) Uani 0.3333 1 d D U P A 2
H43 H 0.284876 0.536878 -0.113318 0.071 Uiso 0.3333 1 calc R U P A 2
C44 C 0.300(2) 0.6067(10) 0.0135(12) 0.0554(19) Uani 0.3333 1 d D U P A 2
C45 C 0.236(2) 0.6687(11) -0.0392(16) 0.056(2) Uani 0.3333 1 d D U P A 2
H45 H 0.202578 0.666303 -0.112082 0.067 Uiso 0.3333 1 calc R U P A 2
C46 C 0.224(2) 0.7343(12) 0.0189(13) 0.055(2) Uani 0.3333 1 d D U P A 2
H46 H 0.175365 0.775597 -0.012604 0.066 Uiso 0.3333 1 calc R U P A 2
C47 C 0.285(2) 0.7375(11) 0.1245(13) 0.051(2) Uani 0.3333 1 d D U P A 2
C48 C 0.278(2) 0.8036(11) 0.1823(14) 0.049(2) Uani 0.3333 1 d D U P A 2
H48 H 0.236341 0.846168 0.148439 0.059 Uiso 0.3333 1 calc R U P A 2
C49 C 0.332(2) 0.8078(11) 0.2893(14) 0.049(2) Uani 0.3333 1 d D U P A 2
H49 H 0.328972 0.852112 0.329342 0.059 Uiso 0.3333 1 calc R U P A 2
C4A C 0.392(2) 0.7419(10) 0.3328(15) 0.046(2) Uani 0.3333 1 d D U P A 2
H4A H 0.435209 0.743706 0.403546 0.056 Uiso 0.3333 1 calc R U P A 2
C4B C 0.343(2) 0.6768(10) 0.1772(13) 0.047(2) Uani 0.3333 1 d D U P A 2
C4C C 0.357(2) 0.6111(9) 0.1199(12) 0.0513(19) Uani 0.3333 1 d D U P A 2
N51 N 0.376(2) 0.5163(10) 0.1715(19) 0.052(2) Uani 0.3333 1 d D U P A 3
N52 N 0.372(4) 0.6565(14) 0.2427(18) 0.046(2) Uani 0.3333 1 d D U P A 3
C51 C 0.381(2) 0.4482(13) 0.1263(16) 0.056(2) Uani 0.3333 1 d D U P A 3
H51 H 0.437861 0.411840 0.162269 0.067 Uiso 0.3333 1 calc R U P A 3
C52 C 0.307(2) 0.4282(12) 0.0288(15) 0.060(3) Uani 0.3333 1 d D U P A 3
H52 H 0.294473 0.376962 0.010691 0.072 Uiso 0.3333 1 calc R U P A 3
C53 C 0.252(3) 0.4838(9) -0.0414(16) 0.062(3) Uani 0.3333 1 d D U P A 3
H53 H 0.218708 0.473778 -0.112841 0.074 Uiso 0.3333 1 calc R U P A 3
C54 C 0.251(3) 0.5555(9) 0.0026(14) 0.059(2) Uani 0.3333 1 d D U P A 3
C55 C 0.194(2) 0.6114(10) -0.0663(17) 0.061(2) Uani 0.3333 1 d D U P A 3
H55 H 0.159375 0.599637 -0.137156 0.073 Uiso 0.3333 1 calc R U P A 3
C56 C 0.188(2) 0.6847(12) -0.0287(16) 0.058(2) Uani 0.3333 1 d D U P A 3
H56 H 0.139886 0.722808 -0.068882 0.070 Uiso 0.3333 1 calc R U P A 3
C57 C 0.258(3) 0.6983(10) 0.0721(15) 0.053(2) Uani 0.3333 1 d D U P A 3
C58 C 0.260(3) 0.7715(11) 0.1119(14) 0.052(2) Uani 0.3333 1 d D U P A 3
H58 H 0.222998 0.810786 0.067482 0.063 Uiso 0.3333 1 calc R U P A 3
C59 C 0.315(3) 0.7877(13) 0.2160(13) 0.048(2) Uani 0.3333 1 d D U P A 3
H59 H 0.316364 0.837113 0.243111 0.058 Uiso 0.3333 1 calc R U P A 3
C5A C 0.369(3) 0.7276(13) 0.2781(16) 0.047(2) Uani 0.3333 1 d D U P A 3
H5A H 0.405977 0.737392 0.349040 0.056 Uiso 0.3333 1 calc R U P A 3
C5B C 0.314(3) 0.6429(10) 0.1426(18) 0.050(2) Uani 0.3333 1 d D U P A 3
C5C C 0.316(2) 0.5690(10) 0.1051(15) 0.053(2) Uani 0.3333 1 d D U P A 3
N1G N 0.015(6) 0.5024(18) 0.007(2) 0.073(5) Uani 0.25 1 d D U P B -1
O1G O -0.081(3) 0.6180(16) -0.039(3) 0.098(6) Uani 0.25 1 d . U P B -1
C1G C -0.013(4) 0.5749(19) 0.038(4) 0.086(6) Uani 0.25 1 d D U P B -1
H1G H 0.014322 0.592813 0.107201 0.103 Uiso 0.25 1 calc R U P B -1
C2G C -0.020(3) 0.4799(18) -0.098(2) 0.067(6) Uani 0.25 1 d D U P B -1
H2GA H -0.089837 0.512084 -0.132604 0.101 Uiso 0.25 1 calc R U P B -1
H2GB H -0.050347 0.427965 -0.099784 0.101 Uiso 0.25 1 calc R U P B -1
H2GC H 0.055555 0.483758 -0.133767 0.101 Uiso 0.25 1 calc R U P B -1
C3G C 0.080(4) 0.4527(17) 0.081(3) 0.074(6) Uani 0.25 1 d D U P B -1
H3GA H 0.026189 0.408454 0.085820 0.111 Uiso 0.25 1 calc R U P B -1
H3GB H 0.098074 0.477260 0.149676 0.111 Uiso 0.25 1 calc R U P B -1
H3GC H 0.162310 0.437717 0.059079 0.111 Uiso 0.25 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0046 0.0022 'Calculated with ShelXle (H\"ubschle, 2011)'
H H 0.0000 0.0000 'Calculated with ShelXle (H\"ubschle, 2011)'
N N 0.0087 0.0044 'Calculated with ShelXle (H\"ubschle, 2011)'
O O 0.0147 0.0080 'Calculated with ShelXle (H\"ubschle, 2011)'
Eu Eu -0.0670 4.4658 'Calculated with ShelXle (H\"ubschle, 2011)'
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
O11 Eu1 O12 137.91(16) . 3_666 ?
O11 Eu1 O13 126.70(17) . 2_655 ?
O11 Eu1 O14 80.18(16) . 2_655 ?
O11 Eu1 O21 71.53(15) . 3_666 ?
O11 Eu1 O22 88.54(16) . 3_666 ?
O11 Eu1 N31 74.4(4) . . ?
O11 Eu1 N32 137.3(4) . . ?
O11 Eu1 N41 82.8(4) . . ?
O11 Eu1 N42 145.5(4) . . ?
O11 Eu1 N52 131.9(4) . . ?
O12 Eu1 O13 77.57(17) 3_666 2_655 ?
O12 Eu1 O14 129.96(18) 3_666 2_655 ?
O12 Eu1 O21 70.47(15) 3_666 3_666 ?
O12 Eu1 O22 82.05(17) 3_666 3_666 ?
O12 Eu1 N31 138.1(5) 3_666 . ?
O12 Eu1 N32 78.8(6) 3_666 . ?
O12 Eu1 N41 133.5(4) 3_666 . ?
O12 Eu1 N42 71.4(4) 3_666 . ?
O12 Eu1 N52 83.3(5) 3_666 . ?
O13 Eu1 O14 52.63(18) 2_655 2_655 ?
O13 Eu1 O21 141.71(17) 2_655 3_666 ?
O13 Eu1 O22 143.17(17) 2_655 3_666 ?
O13 Eu1 N31 105.0(5) 2_655 . ?
O13 Eu1 N32 72.2(10) 2_655 . ?
O13 Eu1 N41 95.5(5) 2_655 . ?
O13 Eu1 N42 67.8(6) 2_655 . ?
O13 Eu1 N52 76.1(8) 2_655 . ?
O14 Eu1 O21 149.23(15) 2_655 3_666 ?
O14 Eu1 O22 140.8(2) 2_655 3_666 ?
O14 Eu1 N31 69.3(6) 2_655 . ?
O14 Eu1 N32 89.3(11) 2_655 . ?
O14 Eu1 N41 64.5(5) 2_655 . ?
O14 Eu1 N42 91.7(6) 2_655 . ?
O14 Eu1 N52 88.6(9) 2_655 . ?
O21 Eu1 O11 73.81(15) . . ?
O21 Eu1 O12 78.50(16) . 3_666 ?
O21 Eu1 O13 80.34(18) . 2_655 ?
O21 Eu1 O14 87.7(2) . 2_655 ?
O21 Eu1 O21 73.22(16) . 3_666 ?
O21 Eu1 O22 125.08(14) . 3_666 ?
O21 Eu1 N31 112.8(5) 3_666 . ?
O21 Eu1 N31 143.4(5) . . ?
O21 Eu1 N32 147.5(6) . . ?
O21 Eu1 N32 119.7(11) 3_666 . ?
O21 Eu1 N41 146.4(4) . . ?
O21 Eu1 N42 118.5(6) 3_666 . ?
O21 Eu1 N42 139.8(4) . . ?
O21 Eu1 N52 152.8(5) . . ?
O21 Eu1 N52 119.2(9) 3_666 . ?
O22 Eu1 O21 51.87(14) 3_666 3_666 ?
O22 Eu1 N31 71.4(6) 3_666 . ?
O22 Eu1 N32 73.9(11) 3_666 . ?
O22 Eu1 N41 76.9(5) 3_666 . ?
O22 Eu1 N42 76.7(6) 3_666 . ?
O22 Eu1 N52 71.3(9) 3_666 . ?
N31 Eu1 N32 63.2(5) . . ?
N41 Eu1 N42 63.7(4) . . ?
C11 O11 Eu1 136.6(4) . . ?
O11 C11 C12 115.0(6) . . ?
O12 C11 O11 125.1(5) . . ?
O12 C11 C12 119.9(6) . . ?
C11 O12 Eu1 133.5(4) . 3_666 ?
C11 C12 H12 107.0 . . ?
C11 C12 C13 111.8(6) . . ?
C13 C12 H12 107.0 . . ?
C17 C12 C11 114.4(6) . . ?
C17 C12 H12 107.0 . . ?
C17 C12 C13 109.2(6) . . ?
C18 O13 Eu1 90.2(4) . 2_645 ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.5(6) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.6(8) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C18 O14 Eu1 91.6(4) . 2_645 ?
C14 C15 H15 108.5 . . ?
C14 C15 C16 110.7(6) . . ?
C14 C15 C18 112.3(7) . . ?
C16 C15 H15 108.5 . . ?
C16 C15 C18 108.3(6) . . ?
C18 C15 H15 108.5 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.3(7) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C12 C17 C16 109.3(7) . . ?
C12 C17 H17A 109.8 . . ?
C12 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
O13 C18 Eu1 62.6(3) . 2_645 ?
O13 C18 C15 116.7(6) . . ?
O14 C18 Eu1 62.7(4) . 2_645 ?
O14 C18 O13 124.4(6) . . ?
O14 C18 C15 118.3(6) . . ?
C15 C18 Eu1 162.0(5) . 2_645 ?
Eu1 O21 Eu1 106.78(16) . 3_666 ?
C21 O21 Eu1 92.7(3) . 3_666 ?
C21 O21 Eu1 160.2(4) . . ?
O21 C21 Eu1 61.0(3) . 3_666 ?
O21 C21 C22 118.0(5) . . ?
C22 C21 Eu1 172.9(4) . 3_666 ?
O22 C21 Eu1 58.5(3) . 3_666 ?
O22 C21 O21 119.3(5) . . ?
O22 C21 C22 122.5(5) . . ?
C21 C22 H22 108.2 . . ?
C21 C22 C23 113.2(5) . . ?
C21 C22 C24 108.1(5) . 3_766 ?
C23 C22 H22 108.2 . . ?
C23 C22 C24 110.7(5) . 3_766 ?
C24 C22 H22 108.2 3_766 . ?
C21 O22 Eu1 96.0(3) . 3_666 ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C22 C23 C24 111.4(5) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C24 H24A 109.6 3_766 . ?
C22 C24 H24B 109.6 3_766 . ?
C23 C24 C22 110.4(5) . 3_766 ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C31 N31 Eu1 116.5(15) . . ?
C3C N31 Eu1 119.0(14) . . ?
C3C N31 C31 124(2) . . ?
C3A N32 Eu1 120.4(14) . . ?
C3A N32 C3B 119(2) . . ?
C3B N32 Eu1 120.1(15) . . ?
N31 C31 H31 118.6 . . ?
N31 C31 C32 123(2) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 124.0 . . ?
C33 C32 C31 112(2) . . ?
C33 C32 H32 124.0 . . ?
C32 C33 H33 117.2 . . ?
C32 C33 C34 125.6(19) . . ?
C34 C33 H33 117.2 . . ?
C33 C34 C35 128.6(17) . . ?
C3C C34 C33 118.0(17) . . ?
C3C C34 C35 113.4(17) . . ?
C34 C35 H35 117.4 . . ?
C36 C35 C34 125(2) . . ?
C36 C35 H35 117.4 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 120(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C3B 116.9(17) . . ?
C38 C37 C36 124.9(16) . . ?
C38 C37 C3B 117.9(16) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.1(18) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 122.4 . . ?
C38 C39 C3A 115(2) . . ?
C3A C39 H39 122.4 . . ?
N32 C3A C39 124(2) . . ?
N32 C3A H3A 117.9 . . ?
C39 C3A H3A 117.9 . . ?
N32 C3B C37 121.0(19) . . ?
N32 C3B C3C 117.4(16) . . ?
C37 C3B C3C 121.5(17) . . ?
N31 C3C C34 116.7(18) . . ?
N31 C3C C3B 120.1(17) . . ?
C34 C3C C3B 123.2(17) . . ?
C41 N41 Eu1 119.3(12) . . ?
C4C N41 Eu1 119.6(11) . . ?
C4C N41 C41 121.0(18) . . ?
C4A N42 Eu1 123.7(11) . . ?
C4B N42 Eu1 119.8(12) . . ?
C4B N42 C4A 116.5(16) . . ?
N41 C41 H41 119.0 . . ?
N41 C41 C42 121.9(19) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 121.8 . . ?
C41 C42 C43 116.4(19) . . ?
C43 C42 H42 121.8 . . ?
C42 C43 H43 118.8 . . ?
C42 C43 C44 122.3(18) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C45 121.1(15) . . ?
C43 C44 C4C 117.3(15) . . ?
C4C C44 C45 121.3(15) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 C44 118.3(18) . . ?
C46 C45 H45 120.8 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.8(18) . . ?
C47 C46 H46 120.6 . . ?
C48 C47 C46 119.6(17) . . ?
C4B C47 C46 122.9(17) . . ?
C4B C47 C48 117.4(15) . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.3(17) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 122.3 . . ?
C48 C49 C4A 115.4(18) . . ?
C4A C49 H49 122.3 . . ?
N42 C4A C49 124.6(18) . . ?
N42 C4A H4A 117.7 . . ?
C49 C4A H4A 117.7 . . ?
N42 C4B C47 124.7(16) . . ?
N42 C4B C4C 116.8(15) . . ?
C47 C4B C4C 118.5(15) . . ?
N41 C4C C44 120.7(15) . . ?
N41 C4C C4B 119.5(14) . . ?
C44 C4C C4B 119.6(14) . . ?
C51 N51 Eu1 126.0(14) . . ?
C51 N51 C5C 113(2) . . ?
C5C N51 Eu1 120.2(13) . . ?
C5A N52 Eu1 119.1(14) . . ?
C5A N52 C5B 117(2) . . ?
C5B N52 Eu1 123.5(14) . . ?
N51 C51 H51 118.0 . . ?
N51 C51 C52 124(2) . . ?
C52 C51 H51 118.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120(2) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 122.7 . . ?
C54 C53 C52 114.6(18) . . ?
C54 C53 H53 122.7 . . ?
C53 C54 C55 115.1(15) . . ?
C53 C54 C5C 120.2(16) . . ?
C5C C54 C55 124.4(17) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 C54 118.9(19) . . ?
C56 C55 H55 120.6 . . ?
C55 C56 H56 122.1 . . ?
C55 C56 C57 115.9(19) . . ?
C57 C56 H56 122.1 . . ?
C56 C57 C5B 125.1(17) . . ?
C58 C57 C56 118.4(15) . . ?
C58 C57 C5B 116.1(16) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.5(19) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 121.5 . . ?
C5A C59 C58 117(2) . . ?
C5A C59 H59 121.5 . . ?
N52 C5A C59 124(2) . . ?
N52 C5A H5A 118.1 . . ?
C59 C5A H5A 118.1 . . ?
N52 C5B C57 124.3(18) . . ?
N52 C5B C5C 117.7(16) . . ?
C57 C5B C5C 117.9(17) . . ?
N51 C5C C54 125.3(18) . . ?
N51 C5C C5B 117.9(15) . . ?
C54 C5C C5B 116.7(16) . . ?
C1G N1G C3G 119.7(17) . . ?
C2G N1G C1G 121(3) . . ?
C2G N1G C3G 119.8(17) . . ?
N1G C1G H1G 122.4 . . ?
O1G C1G N1G 115(4) . . ?
O1G C1G H1G 122.4 . . ?
N1G C2G H2GA 109.5 . . ?
N1G C2G H2GB 109.5 . . ?
N1G C2G H2GC 109.5 . . ?
H2GA C2G H2GB 109.5 . . ?
H2GA C2G H2GC 109.5 . . ?
H2GB C2G H2GC 109.5 . . ?
N1G C3G H3GA 109.5 . . ?
N1G C3G H3GB 109.5 . . ?
N1G C3G H3GC 109.5 . . ?
H3GA C3G H3GB 109.5 . . ?
H3GA C3G H3GC 109.5 . . ?
H3GB C3G H3GC 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 O11 2.358(5) . ?
Eu1 O12 2.409(5) 3_666 ?
Eu1 O13 2.461(5) 2_655 ?
Eu1 O14 2.463(6) 2_655 ?
Eu1 O21 2.341(4) . ?
Eu1 O21 2.535(4) 3_666 ?
Eu1 O22 2.482(5) 3_666 ?
Eu1 N31 2.60(3) . ?
Eu1 N32 2.60(3) . ?
Eu1 N41 2.530(19) . ?
Eu1 N42 2.57(2) . ?
Eu1 N52 2.60(3) . ?
O11 C11 1.273(8) . ?
C11 O12 1.264(8) . ?
C11 C12 1.521(8) . ?
C12 H12 1.0000 . ?
C12 C13 1.523(11) . ?
C12 C17 1.521(12) . ?
O13 C18 1.265(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.534(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.500(14) . ?
O14 C18 1.203(8) . ?
C15 H15 1.0000 . ?
C15 C16 1.543(12) . ?
C15 C18 1.592(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.541(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O21 C21 1.287(7) . ?
C21 C22 1.504(7) . ?
C21 O22 1.256(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.511(9) . ?
C22 C24 1.540(8) 3_766 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.519(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N31 C31 1.361(9) . ?
N31 C3C 1.360(9) . ?
N32 C3A 1.355(9) . ?
N32 C3B 1.359(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.409(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.409(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.411(8) . ?
C34 C35 1.412(8) . ?
C34 C3C 1.410(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.410(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.408(8) . ?
C37 C38 1.407(8) . ?
C37 C3B 1.411(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.403(8) . ?
C39 H39 0.9500 . ?
C39 C3A 1.407(8) . ?
C3A H3A 0.9500 . ?
C3B C3C 1.415(8) . ?
N41 C41 1.361(9) . ?
N41 C4C 1.361(9) . ?
N42 C4A 1.358(9) . ?
N42 C4B 1.355(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.406(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.408(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.409(8) . ?
C44 C45 1.411(8) . ?
C44 C4C 1.409(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.409(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.410(8) . ?
C47 C48 1.405(8) . ?
C47 C4B 1.37(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.408(8) . ?
C49 H49 0.9500 . ?
C49 C4A 1.410(8) . ?
C4A H4A 0.9500 . ?
C4B C4C 1.409(8) . ?
N51 C51 1.356(9) . ?
N51 C5C 1.356(9) . ?
N52 C5A 1.354(9) . ?
N52 C5B 1.358(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.412(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.405(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.404(8) . ?
C54 C55 1.408(8) . ?
C54 C5C 1.407(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.404(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.406(8) . ?
C57 C58 1.406(8) . ?
C57 C5B 1.408(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.405(8) . ?
C59 H59 0.9500 . ?
C59 C5A 1.404(8) . ?
C5A H5A 0.9500 . ?
C5B C5C 1.410(8) . ?
N1G C1G 1.40(2) . ?
N1G C2G 1.40(2) . ?
N1G C3G 1.40(2) . ?
O1G C1G 1.36(5) . ?
C1G H1G 0.9500 . ?
C2G H2GA 0.9800 . ?
C2G H2GB 0.9800 . ?
C2G H2GC 0.9800 . ?
C3G H3GA 0.9800 . ?
C3G H3GB 0.9800 . ?
C3G H3GC 0.9800 . ?
