#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:26:52 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296449 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249367.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_7249367
loop_
_publ_author_name
'Cui, Wen-Bo'
'Huang, Li'
'Shen, Yuan'
'Yu, Xiao-Yang'
'Li, Zi-Yi'
'Zhang, Hong'
_publ_section_title
;
 Viologen-based Ln-MOF material with photochromicity and photoluminescence
 for anticounterfeiting
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              5877
_journal_page_last               5882
_journal_paper_doi               10.1039/D4CE00652F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C40 H24 Cl Eu2 N4 O18, 2(H2 O), 3(O)'
_chemical_formula_sum            'C40 H28 Cl Eu2 N4 O23'
_chemical_formula_weight         1272.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-11 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.443(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.492(3)
_cell_length_b                   12.6245(10)
_cell_length_c                   20.7562(16)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.041
_cell_measurement_theta_min      2.492
_cell_volume                     9372.2(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47815
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.064
_diffrn_reflns_theta_max         25.064
_diffrn_reflns_theta_min         2.418
_exptl_absorpt_coefficient_mu    2.798
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5328
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1042 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.7150. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       block
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.403
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8256
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0449
_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)+(0.0715P)²+145.5766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7172
_reflns_number_total             8256
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00652f2.cif
_cod_data_source_block           eu-2_sx_sx_sx
_cod_depositor_comments
'Adding full bibliography for 7249367--7249368.cif.'
_cod_original_cell_volume        9372.2(12)
_cod_database_code               7249367
_shelx_shelxl_version_number     2016/4
_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_max   0.787
_shelx_estimated_absorpt_t_min   0.748
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8
\\sim O9 \\sim O10 \\sim O11 \\sim O12: within 7.3A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Eu1) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Free rotating group:
 O20(H20A,H20B), O22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C28(H28), C29(H29), C30(H30), C35(H35), C38(H38), C39(H39), C40(H40)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.43605(19) 0.1757(6) 0.4316(3) 0.0274(15) Uani 1 1 d . . . . .
C2 C 0.47667(19) 0.1640(6) 0.4294(3) 0.0295(16) Uani 1 1 d . . . . .
C3 C 0.4875(2) 0.1448(7) 0.3701(4) 0.0388(19) Uani 1 1 d . . . . .
H3 H 0.469487 0.133615 0.332247 0.047 Uiso 1 1 calc R . . . .
C4 C 0.5249(2) 0.1423(8) 0.3668(4) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.531773 0.129878 0.326696 0.061 Uiso 1 1 calc R . . . .
C5 C 0.5037(2) 0.1779(6) 0.4860(4) 0.0310(16) Uani 1 1 d . . . . .
H5 H 0.496796 0.189812 0.526157 0.037 Uiso 1 1 calc R . . . .
C6 C 0.5408(2) 0.1740(7) 0.4819(4) 0.0365(18) Uani 1 1 d . . . . .
C7 C 0.5522(2) 0.1581(9) 0.4224(4) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.577384 0.158040 0.420211 0.061 Uiso 1 1 calc R . . . .
C8 C 0.5958(2) 0.2621(8) 0.5406(4) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.596000 0.302085 0.503065 0.058 Uiso 1 1 calc R . . . .
C9 C 0.5684(2) 0.1320(7) 0.5948(4) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.549748 0.081465 0.593801 0.052 Uiso 1 1 calc R . . . .
C10 C 0.5945(2) 0.1468(7) 0.6520(4) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.593364 0.106911 0.689253 0.049 Uiso 1 1 calc R . . . .
C11 C 0.6229(2) 0.2783(7) 0.5965(4) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.641587 0.328014 0.595731 0.051 Uiso 1 1 calc R . . . .
C12 C 0.62259(19) 0.2219(6) 0.6536(4) 0.0293(16) Uani 1 1 d . . . . .
C13 C 0.65127(19) 0.2423(6) 0.7138(3) 0.0263(15) Uani 1 1 d . . . . .
C14 C 0.64495(19) 0.2171(6) 0.7755(4) 0.0312(16) Uani 1 1 d . . . . .
H14 H 0.623211 0.181412 0.779445 0.037 Uiso 1 1 calc R . . . .
C15 C 0.6851(2) 0.2910(6) 0.7106(4) 0.0320(16) Uani 1 1 d . . . . .
H15 H 0.690560 0.307409 0.669856 0.038 Uiso 1 1 calc R . . . .
C16 C 0.7101(2) 0.3147(6) 0.7664(3) 0.0294(16) Uani 1 1 d . . . . .
H16 H 0.732696 0.346627 0.763519 0.035 Uiso 1 1 calc R . . . .
C17 C 0.67062(19) 0.2444(6) 0.8312(3) 0.0292(15) Uani 1 1 d . . . . .
H17 H 0.665779 0.229409 0.872628 0.035 Uiso 1 1 calc R . . . .
C18 C 0.72936(18) 0.3237(6) 0.8846(3) 0.0242(14) Uani 1 1 d . . . . .
C19 C 0.76488(18) 0.2809(6) 0.8943(3) 0.0232(14) Uani 1 1 d . . . . .
H19 H 0.771594 0.234148 0.864037 0.028 Uiso 1 1 calc R . . . .
C20 C 0.71780(19) 0.3927(6) 0.9283(3) 0.0282(15) Uani 1 1 d . . . . .
H20 H 0.693591 0.419497 0.920693 0.034 Uiso 1 1 calc R . . . .
C21 C 0.7438(2) 0.4202(6) 0.9838(3) 0.0313(16) Uani 1 1 d . . . . .
H21 H 0.737060 0.467369 1.013877 0.038 Uiso 1 1 calc R . . . .
C22 C 0.7790(2) 0.3795(6) 0.9954(3) 0.0281(15) Uani 1 1 d . . . . .
H22 H 0.795749 0.398384 1.033496 0.034 Uiso 1 1 calc R . . . .
C23 C 0.79040(18) 0.3099(5) 0.9509(3) 0.0219(14) Uani 1 1 d . . . . .
C24 C 0.82888(18) 0.2640(5) 0.9640(3) 0.0207(13) Uani 1 1 d . . . . .
C25 C 0.2565(2) 0.2689(7) 0.1082(4) 0.042(2) Uani 1 1 d . . . . .
H25 H 0.271246 0.213795 0.097793 0.050 Uiso 1 1 calc R . . . .
C26 C 0.2669(2) 0.3221(6) 0.1672(3) 0.0292(16) Uani 1 1 d . . . . .
C27 C 0.3006(2) 0.2880(6) 0.2170(3) 0.0296(16) Uani 1 1 d . . . . .
C28 C 0.24495(19) 0.4056(6) 0.1827(3) 0.0266(15) Uani 1 1 d . . . . .
H28 H 0.251942 0.441517 0.222343 0.032 Uiso 1 1 calc R . . . .
C29 C 0.2242(2) 0.2979(7) 0.0646(4) 0.044(2) Uani 1 1 d . . . . .
H29 H 0.217222 0.261923 0.024948 0.053 Uiso 1 1 calc R . . . .
C30 C 0.2024(2) 0.3800(7) 0.0796(4) 0.0352(18) Uani 1 1 d . . . . .
H30 H 0.180741 0.398990 0.050196 0.042 Uiso 1 1 calc R . . . .
C31 C 0.21283(19) 0.4343(6) 0.1388(3) 0.0272(15) Uani 1 1 d . . . . .
C32 C 0.18955(18) 0.5233(6) 0.1556(3) 0.0246(14) Uani 1 1 d . . . . .
C33 C 0.4042(2) 0.4240(6) 0.3473(3) 0.0316(16) Uani 1 1 d . . . . .
C34 C 0.42021(19) 0.5128(6) 0.3149(3) 0.0262(15) Uani 1 1 d . . . . .
C35 C 0.4077(2) 0.5321(6) 0.2477(3) 0.0292(15) Uani 1 1 d . . . . .
H35 H 0.389037 0.489730 0.223696 0.035 Uiso 1 1 calc R . . . .
C36 C 0.4096(2) 0.6302(6) 0.1451(3) 0.0303(16) Uani 1 1 d . . . . .
C37 C 0.4228(2) 0.6133(6) 0.2166(3) 0.0271(15) Uani 1 1 d . . . . .
C38 C 0.4514(2) 0.6748(6) 0.2524(4) 0.0349(17) Uani 1 1 d . . . . .
H38 H 0.461899 0.729069 0.231773 0.042 Uiso 1 1 calc R . . . .
C39 C 0.4643(2) 0.6550(7) 0.3189(4) 0.0395(19) Uani 1 1 d . . . . .
H39 H 0.483738 0.695201 0.342473 0.047 Uiso 1 1 calc R . . . .
C40 C 0.4484(2) 0.5763(6) 0.3500(3) 0.0319(16) Uani 1 1 d . . . . .
H40 H 0.456473 0.565553 0.394892 0.038 Uiso 1 1 calc R . . . .
Cl1 Cl 0.34312(11) 0.5097(4) 0.4790(2) 0.1076(12) Uani 1 1 d . U . . .
Eu1 Eu 0.39612(2) 0.36235(3) 0.50623(2) 0.02503(12) Uani 1 1 d . U . . .
Eu2 Eu 0.35580(2) 0.19374(3) 0.31367(2) 0.02074(11) Uani 1 1 d . . . . .
N1 N 0.70245(15) 0.2925(5) 0.8255(3) 0.0247(12) Uani 1 1 d . . . . .
N2 N 0.56940(17) 0.1891(5) 0.5405(3) 0.0332(14) Uani 1 1 d . . . . .
N3 N 0.3960(2) 0.0687(6) 0.2288(4) 0.0469(18) Uani 1 1 d . . . . .
N4 N 0.4586(4) 0.4938(10) 0.5336(6) 0.088(4) Uani 1 1 d . . . . .
O1 O 0.42762(15) 0.2115(5) 0.4829(3) 0.0391(12) Uani 1 1 d . U . . .
O2 O 0.41296(14) 0.1499(5) 0.3813(3) 0.0390(12) Uani 1 1 d . U . . .
O3 O 0.84322(12) 0.2300(4) 0.9171(2) 0.0245(10) Uani 1 1 d . U . . .
O4 O 0.84643(13) 0.2565(4) 1.0223(2) 0.0294(11) Uani 1 1 d . U . . .
O5 O 0.32439(15) 0.2280(5) 0.1997(2) 0.0393(11) Uani 1 1 d . U . . .
O6 O 0.30340(14) 0.3172(4) 0.2764(2) 0.0343(10) Uani 1 1 d . U . . .
O7 O 0.20144(14) 0.5800(4) 0.2051(2) 0.0324(10) Uani 1 1 d . U . . .
O8 O 0.15793(13) 0.5420(4) 0.1199(2) 0.0312(11) Uani 1 1 d . U . . .
O9 O 0.41112(17) 0.4216(5) 0.4090(3) 0.0484(12) Uani 1 1 d . U . . .
O10 O 0.38462(17) 0.3568(5) 0.3120(3) 0.0453(12) Uani 1 1 d . U . . .
O11 O 0.38411(16) 0.5729(5) 0.1133(3) 0.0437(12) Uani 1 1 d . U . . .
O12 O 0.42451(17) 0.7019(5) 0.1158(3) 0.0444(13) Uani 1 1 d . U . . .
O13 O 0.4898(5) 0.5670(16) 0.5348(9) 0.198(7) Uiso 1 1 d . . . . .
O14 O 0.4679(4) 0.4065(11) 0.5291(6) 0.126(4) Uani 1 1 d . U . . .
O15 O 0.4332(4) 0.5270(10) 0.5369(6) 0.111(3) Uani 1 1 d . U . . .
O16 O 0.40420(17) 0.1637(5) 0.2370(3) 0.0467(14) Uani 1 1 d . . . . .
O17 O 0.36947(15) 0.0333(4) 0.2539(3) 0.0379(12) Uani 1 1 d . . . . .
O18 O 0.4136(3) 0.0080(8) 0.2008(6) 0.123(4) Uani 1 1 d . . . . .
O20 O 0.3823(2) 0.0031(6) 0.5085(4) 0.068(2) Uani 1 1 d . . . . .
H20A H 0.371818 0.034543 0.472875 0.101 Uiso 1 1 d G . . . .
H20B H 0.394814 0.052140 0.531889 0.101 Uiso 1 1 d G . . . .
O21 O 0.2858(3) -0.0161(8) 0.1580(4) 0.091(3) Uani 1 1 d . . . . .
O22 O 0.2925(2) 0.4926(6) 0.3567(5) 0.077(2) Uani 1 1 d . . . . .
H22A H 0.294614 0.440463 0.330984 0.116 Uiso 1 1 d G . . . .
H22B H 0.268720 0.500381 0.353211 0.116 Uiso 1 1 d G . . . .
O19 O 0.4731(4) 0.1214(9) 0.6313(7) 0.140(5) Uani 1 1 d . . . . .
O23 O 0.3383(4) -0.1054(17) 0.5836(5) 0.200(9) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
O1 C1 C2 118.2(6) . . ?
O2 C1 C2 117.2(6) . . ?
O2 C1 O1 124.6(7) . . ?
C3 C2 C1 120.1(6) . . ?
C5 C2 C1 120.2(7) . . ?
C5 C2 C3 119.5(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C7 120.8(8) . . ?
C7 C4 H4 119.6 . . ?
C2 C5 H5 120.4 . . ?
C6 C5 C2 119.2(7) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 122.0(7) . . ?
C5 C6 N2 119.9(7) . . ?
C7 C6 N2 118.1(7) . . ?
C4 C7 C6 118.0(8) . . ?
C4 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C11 C8 H8 120.0 . . ?
N2 C8 H8 120.0 . . ?
N2 C8 C11 120.0(8) . . ?
C10 C9 H9 119.3 . . ?
N2 C9 H9 119.3 . . ?
N2 C9 C10 121.3(8) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C12 119.4(8) . . ?
C12 C10 H10 120.3 . . ?
C8 C11 H11 119.4 . . ?
C8 C11 C12 121.1(8) . . ?
C12 C11 H11 119.4 . . ?
C10 C12 C13 122.0(7) . . ?
C11 C12 C10 117.5(7) . . ?
C11 C12 C13 120.5(7) . . ?
C14 C13 C12 121.4(6) . . ?
C14 C13 C15 117.3(6) . . ?
C15 C13 C12 121.3(6) . . ?
C13 C14 H14 119.7 . . ?
C17 C14 C13 120.6(7) . . ?
C17 C14 H14 119.7 . . ?
C13 C15 H15 119.7 . . ?
C16 C15 C13 120.6(7) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
N1 C16 C15 120.5(7) . . ?
N1 C16 H16 119.8 . . ?
C14 C17 H17 120.1 . . ?
N1 C17 C14 119.7(7) . . ?
N1 C17 H17 120.1 . . ?
C19 C18 C20 123.4(6) . . ?
C19 C18 N1 118.1(6) . . ?
C20 C18 N1 118.5(6) . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C23 118.1(6) . . ?
C23 C19 H19 121.0 . . ?
C18 C20 H20 121.4 . . ?
C18 C20 C21 117.2(6) . . ?
C21 C20 H20 121.4 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(7) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(6) . . ?
C23 C22 H22 119.4 . . ?
C19 C23 C22 119.0(6) . . ?
C19 C23 C24 119.8(6) . . ?
C22 C23 C24 121.1(6) . . ?
C23 C24 Eu1 166.6(4) . 8_556 ?
O3 C24 C23 120.6(5) . . ?
O3 C24 Eu1 66.0(3) . 8_556 ?
O4 C24 C23 119.1(6) . . ?
O4 C24 Eu1 55.3(3) . 8_556 ?
O4 C24 O3 120.3(6) . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C29 119.9(7) . . ?
C29 C25 H25 120.1 . . ?
C25 C26 C27 120.8(7) . . ?
C25 C26 C28 120.1(7) . . ?
C28 C26 C27 119.0(6) . . ?
C26 C27 Eu2 170.0(5) . . ?
O5 C27 C26 119.5(6) . . ?
O5 C27 Eu2 60.7(4) . . ?
O5 C27 O6 121.6(6) . . ?
O6 C27 C26 118.8(6) . . ?
O6 C27 Eu2 61.4(4) . . ?
C26 C28 H28 120.2 . . ?
C31 C28 C26 119.7(7) . . ?
C31 C28 H28 120.2 . . ?
C25 C29 H29 119.8 . . ?
C30 C29 C25 120.3(7) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(7) . . ?
C31 C30 H30 120.0 . . ?
C28 C31 C30 119.9(7) . . ?
C28 C31 C32 119.4(6) . . ?
C30 C31 C32 120.6(6) . . ?
C31 C32 Eu2 179.3(5) . 4 ?
O7 C32 C31 120.0(6) . . ?
O7 C32 Eu2 60.7(4) . 4 ?
O7 C32 O8 120.0(6) . . ?
O8 C32 C31 120.0(6) . . ?
O8 C32 Eu2 59.3(3) . 4 ?
O9 C33 C34 117.6(7) . . ?
O10 C33 C34 118.6(6) . . ?
O10 C33 O9 123.8(7) . . ?
C35 C34 C33 120.2(6) . . ?
C40 C34 C33 120.9(6) . . ?
C40 C34 C35 118.8(6) . . ?
C34 C35 H35 119.5 . . ?
C37 C35 C34 120.9(7) . . ?
C37 C35 H35 119.5 . . ?
C37 C36 Eu1 169.0(5) . 6_565 ?
O11 C36 C37 120.2(6) . . ?
O11 C36 Eu1 61.5(4) . 6_565 ?
O11 C36 O12 120.0(6) . . ?
O12 C36 C37 119.7(7) . . ?
O12 C36 Eu1 59.6(4) . 6_565 ?
C35 C37 C36 119.6(7) . . ?
C35 C37 C38 119.3(6) . . ?
C38 C37 C36 121.0(7) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(7) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(7) . . ?
C40 C39 H39 119.8 . . ?
C34 C40 H40 119.8 . . ?
C39 C40 C34 120.5(7) . . ?
C39 C40 H40 119.8 . . ?
C36 Eu1 C24 106.9(2) 6_566 8_455 ?
Cl1 Eu1 C24 77.62(16) . 8_455 ?
Cl1 Eu1 C36 99.48(18) . 6_566 ?
Cl1 Eu1 N4 99.1(3) . . ?
Cl1 Eu1 O3 76.25(14) . 8_455 ?
N4 Eu1 C24 173.9(3) . 8_455 ?
N4 Eu1 C36 78.6(3) . 6_566 ?
O1 Eu1 C24 84.87(19) . 8_455 ?
O1 Eu1 C36 104.3(2) . 6_566 ?
O1 Eu1 Cl1 153.75(16) . . ?
O1 Eu1 N4 96.4(3) . . ?
O1 Eu1 O3 79.47(17) . 8_455 ?
O1 Eu1 O4 86.32(19) . 8_455 ?
O1 Eu1 O11 129.61(19) . 6_566 ?
O1 Eu1 O12 77.65(18) . 6_566 ?
O1 Eu1 O14 72.2(3) . . ?
O1 Eu1 O15 118.1(4) . . ?
O3 Eu1 C24 25.79(16) 8_455 8_455 ?
O3 Eu1 C36 132.67(18) 8_455 6_566 ?
O3 Eu1 N4 148.6(3) 8_455 . ?
O4 Eu1 C24 25.15(16) 8_455 8_455 ?
O4 Eu1 C36 82.17(19) 8_455 6_566 ?
O4 Eu1 Cl1 85.99(15) 8_455 . ?
O4 Eu1 N4 160.7(3) 8_455 . ?
O4 Eu1 O3 50.68(14) 8_455 8_455 ?
O4 Eu1 O11 79.14(19) 8_455 6_566 ?
O4 Eu1 O12 81.79(19) 8_455 6_566 ?
O4 Eu1 O14 148.4(3) 8_455 . ?
O4 Eu1 O15 149.6(3) 8_455 . ?
O9 Eu1 C24 104.20(19) . 8_455 ?
O9 Eu1 C36 148.6(2) . 6_566 ?
O9 Eu1 Cl1 82.93(19) . . ?
O9 Eu1 N4 70.1(3) . . ?
O9 Eu1 O1 82.6(2) . . ?
O9 Eu1 O3 78.49(17) . 8_455 ?
O9 Eu1 O4 129.14(18) . 8_455 ?
O9 Eu1 O11 141.8(2) . 6_566 ?
O9 Eu1 O12 142.0(2) . 6_566 ?
O9 Eu1 O14 71.9(3) . . ?
O9 Eu1 O15 75.1(3) . . ?
O11 Eu1 C24 99.30(19) 6_566 8_455 ?
O11 Eu1 C36 26.4(2) 6_566 6_566 ?
O11 Eu1 Cl1 73.16(16) 6_566 . ?
O11 Eu1 N4 84.5(3) 6_566 . ?
O11 Eu1 O3 122.17(17) 6_566 8_455 ?
O11 Eu1 O14 96.6(3) 6_566 . ?
O11 Eu1 O15 71.4(3) 6_566 . ?
O12 Eu1 C24 105.9(2) 6_566 8_455 ?
O12 Eu1 C36 26.7(2) 6_566 6_566 ?
O12 Eu1 Cl1 125.83(15) 6_566 . ?
O12 Eu1 N4 80.1(3) 6_566 . ?
O12 Eu1 O3 128.06(18) 6_566 8_455 ?
O12 Eu1 O11 52.74(18) 6_566 6_566 ?
O12 Eu1 O14 71.3(3) 6_566 . ?
O12 Eu1 O15 86.0(3) 6_566 . ?
O14 Eu1 C24 157.0(3) . 8_455 ?
O14 Eu1 C36 81.0(3) . 6_566 ?
O14 Eu1 Cl1 123.1(3) . . ?
O14 Eu1 N4 24.6(3) . . ?
O14 Eu1 O3 141.1(3) . 8_455 ?
O15 Eu1 C24 156.3(3) . 8_455 ?
O15 Eu1 C36 74.7(3) . 6_566 ?
O15 Eu1 Cl1 78.8(3) . . ?
O15 Eu1 N4 21.6(3) . . ?
O15 Eu1 O3 145.5(3) . 8_455 ?
O15 Eu1 O14 46.0(4) . . ?
C27 Eu2 C32 96.5(2) . 4_545 ?
C27 Eu2 N3 99.8(2) . . ?
C32 Eu2 N3 96.2(2) 4_545 . ?
O2 Eu2 C27 163.1(2) . . ?
O2 Eu2 C32 100.1(2) . 4_545 ?
O2 Eu2 N3 75.1(2) . . ?
O2 Eu2 O3 82.43(17) . 8_455 ?
O2 Eu2 O5 144.21(18) . . ?
O2 Eu2 O6 151.75(19) . . ?
O2 Eu2 O7 125.14(19) . 4_545 ?
O2 Eu2 O8 74.74(18) . 4_545 ?
O2 Eu2 O16 72.70(19) . . ?
O2 Eu2 O17 82.10(19) . . ?
O3 Eu2 C27 102.95(18) 8_455 . ?
O3 Eu2 C32 83.37(17) 8_455 4_545 ?
O3 Eu2 N3 157.11(19) 8_455 . ?
O3 Eu2 O7 93.75(16) 8_455 4_545 ?
O3 Eu2 O16 147.44(17) 8_455 . ?
O5 Eu2 C27 26.55(19) . . ?
O5 Eu2 C32 99.62(19) . 4_545 ?
O5 Eu2 N3 73.3(2) . . ?
O5 Eu2 O3 129.45(16) . 8_455 ?
O5 Eu2 O6 53.25(17) . . ?
O5 Eu2 O7 74.65(18) . 4_545 ?
O5 Eu2 O8 124.57(18) . 4_545 ?
O5 Eu2 O16 71.56(18) . . ?
O5 Eu2 O17 76.33(19) . . ?
O6 Eu2 C27 26.85(19) . . ?
O6 Eu2 C32 95.66(19) . 4_545 ?
O6 Eu2 N3 126.44(19) . . ?
O6 Eu2 O3 76.20(16) . 8_455 ?
O6 Eu2 O7 75.10(18) . 4_545 ?
O6 Eu2 O16 118.22(18) . . ?
O6 Eu2 O17 125.42(18) . . ?
O7 Eu2 C27 70.94(19) 4_545 . ?
O7 Eu2 C32 25.98(17) 4_545 4_545 ?
O7 Eu2 N3 95.6(2) 4_545 . ?
O7 Eu2 O16 117.62(18) 4_545 . ?
O8 Eu2 C27 122.06(19) 4_545 . ?
O8 Eu2 C32 26.10(17) 4_545 4_545 ?
O8 Eu2 N3 95.62(19) 4_545 . ?
O8 Eu2 O3 74.01(16) 4_545 8_455 ?
O8 Eu2 O6 115.76(17) 4_545 . ?
O8 Eu2 O7 52.09(16) 4_545 4_545 ?
O8 Eu2 O16 117.45(18) 4_545 . ?
O8 Eu2 O17 74.23(18) 4_545 . ?
O10 Eu2 C27 82.9(2) . . ?
O10 Eu2 C32 163.0(2) . 4_545 ?
O10 Eu2 N3 100.7(2) . . ?
O10 Eu2 O2 82.3(2) . . ?
O10 Eu2 O3 80.22(18) . 8_455 ?
O10 Eu2 O5 87.5(2) . . ?
O10 Eu2 O6 76.1(2) . . ?
O10 Eu2 O7 151.2(2) . 4_545 ?
O10 Eu2 O8 147.29(18) . 4_545 ?
O10 Eu2 O16 76.0(2) . . ?
O10 Eu2 O17 125.6(2) . . ?
O16 Eu2 C27 95.9(2) . . ?
O16 Eu2 C32 120.90(19) . 4_545 ?
O16 Eu2 N3 24.70(19) . . ?
O17 Eu2 C27 100.1(2) . . ?
O17 Eu2 C32 71.29(18) . 4_545 ?
O17 Eu2 N3 25.01(19) . . ?
O17 Eu2 O3 147.34(17) . 8_455 ?
O17 Eu2 O7 72.38(18) . 4_545 ?
O17 Eu2 O16 49.66(19) . . ?
C16 N1 C18 118.9(6) . . ?
C17 N1 C16 121.2(6) . . ?
C17 N1 C18 119.9(6) . . ?
C8 N2 C6 119.5(7) . . ?
C8 N2 C9 120.6(7) . . ?
C9 N2 C6 119.9(7) . . ?
O16 N3 Eu2 62.4(4) . . ?
O16 N3 O17 117.9(7) . . ?
O17 N3 Eu2 55.6(4) . . ?
O18 N3 Eu2 171.4(8) . . ?
O18 N3 O16 122.6(8) . . ?
O18 N3 O17 119.4(8) . . ?
O13 N4 Eu1 169.2(10) . . ?
O14 N4 Eu1 70.1(10) . . ?
O14 N4 O13 111.1(15) . . ?
O15 N4 Eu1 63.0(11) . . ?
O15 N4 O13 116.7(15) . . ?
O15 N4 O14 132.2(19) . . ?
C1 O1 Eu1 133.6(5) . . ?
C1 O2 Eu2 144.5(5) . . ?
C24 O3 Eu1 88.2(4) . 8_556 ?
C24 O3 Eu2 135.2(4) . 8_556 ?
Eu2 O3 Eu1 122.59(17) 8_556 8_556 ?
C24 O4 Eu1 99.6(4) . 8_556 ?
C27 O5 Eu2 92.8(4) . . ?
C27 O6 Eu2 91.7(4) . . ?
C32 O7 Eu2 93.3(4) . 4 ?
C32 O8 Eu2 94.6(4) . 4 ?
C33 O9 Eu1 149.6(5) . . ?
C33 O10 Eu2 143.6(5) . . ?
C36 O11 Eu1 92.2(4) . 6_565 ?
C36 O12 Eu1 93.8(4) . 6_565 ?
N4 O14 Eu1 85.3(11) . . ?
N4 O15 Eu1 95.4(12) . . ?
N3 O16 Eu2 92.9(4) . . ?
N3 O17 Eu2 99.4(5) . . ?
H20A O20 H20B 104.4 . . ?
H22A O22 H22B 104.4 . . ?
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
C1 C2 1.499(10) . ?
C1 O1 1.251(9) . ?
C1 O2 1.248(8) . ?
C2 C3 1.388(11) . ?
C2 C5 1.387(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(12) . ?
C4 H4 0.9300 . ?
C4 C7 1.381(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(11) . ?
C6 C7 1.394(12) . ?
C6 N2 1.449(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C11 1.381(11) . ?
C8 N2 1.333(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(11) . ?
C9 N2 1.345(11) . ?
C10 H10 0.9300 . ?
C10 C12 1.392(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(11) . ?
C12 C13 1.485(9) . ?
C13 C14 1.383(10) . ?
C13 C15 1.391(10) . ?
C14 H14 0.9300 . ?
C14 C17 1.381(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(10) . ?
C16 H16 0.9300 . ?
C16 N1 1.342(9) . ?
C17 H17 0.9300 . ?
C17 N1 1.337(9) . ?
C18 C19 1.382(9) . ?
C18 C20 1.382(10) . ?
C18 N1 1.465(8) . ?
C19 H19 0.9300 . ?
C19 C23 1.395(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.359(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(10) . ?
C23 C24 1.493(9) . ?
C24 Eu1 2.912(6) 8_556 ?
C24 O3 1.268(8) . ?
C24 O4 1.255(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(11) . ?
C25 C29 1.386(11) . ?
C26 C27 1.504(10) . ?
C26 C28 1.398(10) . ?
C27 Eu2 2.810(7) . ?
C27 O5 1.258(9) . ?
C27 O6 1.270(9) . ?
C28 H28 0.9300 . ?
C28 C31 1.383(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(10) . ?
C31 C32 1.490(10) . ?
C32 Eu2 2.863(7) 4 ?
C32 O7 1.256(8) . ?
C32 O8 1.264(8) . ?
C33 C34 1.485(10) . ?
C33 O9 1.257(9) . ?
C33 O10 1.249(9) . ?
C34 C35 1.400(9) . ?
C34 C40 1.390(10) . ?
C35 H35 0.9300 . ?
C35 C37 1.382(10) . ?
C36 C37 1.482(9) . ?
C36 Eu1 2.828(7) 6_565 ?
C36 O11 1.257(9) . ?
C36 O12 1.272(9) . ?
C37 C38 1.392(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.390(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(11) . ?
C40 H40 0.9300 . ?
Cl1 Eu1 2.662(5) . ?
Eu1 C24 2.912(6) 8_455 ?
Eu1 C36 2.829(7) 6_566 ?
Eu1 N4 2.786(15) . ?
Eu1 O1 2.324(6) . ?
Eu1 O3 2.663(5) 8_455 ?
Eu1 O4 2.427(5) 8_455 ?
Eu1 O9 2.317(5) . ?
Eu1 O11 2.487(5) 6_566 ?
Eu1 O12 2.444(5) 6_566 ?
Eu1 O14 2.628(12) . ?
Eu1 O15 2.492(12) . ?
Eu2 C32 2.863(7) 4_545 ?
Eu2 N3 2.961(7) . ?
Eu2 O2 2.338(5) . ?
Eu2 O3 2.478(5) 8_455 ?
Eu2 O5 2.454(5) . ?
Eu2 O6 2.470(5) . ?
Eu2 O7 2.501(5) 4_545 ?
Eu2 O8 2.469(5) 4_545 ?
Eu2 O10 2.315(6) . ?
Eu2 O16 2.629(6) . ?
Eu2 O17 2.477(5) . ?
N3 O16 1.239(10) . ?
N3 O17 1.269(9) . ?
N3 O18 1.219(10) . ?
N4 O13 1.46(2) . ?
N4 O14 1.163(15) . ?
N4 O15 1.032(14) . ?
O3 Eu1 2.663(4) 8_556 ?
O3 Eu2 2.478(5) 8_556 ?
O4 Eu1 2.427(5) 8_556 ?
O7 Eu2 2.501(5) 4 ?
O8 Eu2 2.469(5) 4 ?
O11 Eu1 2.487(5) 6_565 ?
O12 Eu1 2.444(5) 6_565 ?
O20 H20A 0.8593 . ?
O20 H20B 0.8600 . ?
O22 H22A 0.8607 . ?
O22 H22B 0.8605 . ?
