#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:58:12 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289506 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714673.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_7714673
loop_
_publ_author_name
'Mičová, Romana'
'Bielková, Zuzana'
'Rajnák, Cyril'
'Titiš, Ján'
'Moncoľ, Ján'
'Bieńko, Alina'
'Boča, Roman'
_publ_section_title
;
 Magnetic properties of a europium(III) complex - possible multiplet
 crossover.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1492
_journal_page_last               1496
_journal_paper_doi               10.1039/d3dt03901c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C19 H22 Eu N5 O15 Zn'
_chemical_formula_sum            'C19 H22 Eu N5 O15 Zn'
_chemical_formula_weight         777.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-24 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.792(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1308(6)
_cell_length_b                   28.357(3)
_cell_length_c                   10.3214(8)
_cell_measurement_reflns_used    22638
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.03
_cell_measurement_theta_min      4.72
_cell_volume                     2571.6(4)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            16856
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        66.603
_diffrn_reflns_theta_max         66.603
_diffrn_reflns_theta_min         4.718
_exptl_absorpt_coefficient_mu    19.200
_exptl_absorpt_correction_T_max  0.7596
_exptl_absorpt_correction_T_min  0.0150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.989
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1906P)²+3.8734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.2735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3338
_reflns_number_total             4284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03901c2.cif
_cod_data_source_block           crrm49
_cod_depositor_comments          'Adding full bibliography for 7714673.cif.'
_cod_database_code               7714673
_shelx_shelxl_version_number     2019/2
_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   0.597
_shelx_estimated_absorpt_t_min   0.075
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N4-O7 = N4A-O8A = N4-O8 = N4A-O7A = N4-O12 = N4A-O12A
 1.22 with sigma of 0.02
 Eu1-O7 \\sim Eu1-O7A
 with sigma of 0.02
 Eu1-O8 \\sim Eu1-O8A
 with sigma of 0.02
3. Restrained planarity
 O7, O8, N4, O12
 with sigma of 0.1
 O8A, O8A, N4A, O12A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O7) = Uanis(O7A)
Uanis(O8) = Uanis(O8A)
Uanis(O12) = Uanis(O12A)
Uanis(N4) = Uanis(N4A)
5. Rigid body (RIGU) restrains
 O7, O8, N4, O12, O7A, O8A, N4A, O12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Eu1, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Eu1, O14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O7A, O8A, N4A, O12A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{O7, O8, N4, O12}
7. Others
 Sof(O7A)=Sof(O8A)=Sof(N4A)=Sof(O12A)=1-FVAR(1)
 Sof(O7)=Sof(O8)=Sof(N4)=Sof(O12)=FVAR(1)
8.a Rotating group:
 O5(H5A,H5B)
8.b Ternary CH refined with riding coordinates:
 C10(H10)
8.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B)
8.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C12(H12), C8(H8), C5(H5), C4(H4), C3(H3)
8.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C1(H1A,H1B,H1C)
8.f Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.56893(8) 0.36292(3) 0.22890(7) 0.0683(4) Uani 1 1 d D . . . .
Zn1 Zn 0.7256(2) 0.39378(6) 0.57502(16) 0.0770(5) Uani 1 1 d . . . . .
O3 O 0.7802(10) 0.3606(3) 0.4165(9) 0.075(2) Uani 1 1 d . . . . .
O2 O 0.5409(10) 0.4034(3) 0.4178(9) 0.078(2) Uani 1 1 d . . . . .
O4 O 0.7699(10) 0.3033(3) 0.2202(8) 0.075(2) Uani 1 1 d . . . . .
O1 O 0.2964(9) 0.3758(3) 0.2327(8) 0.074(2) Uani 1 1 d . . . . .
O15 O 0.6054(14) 0.3624(5) -0.0034(16) 0.118(4) Uani 1 1 d . . . . .
O14 O 0.3721(16) 0.3657(5) -0.0157(14) 0.112(4) Uani 1 1 d . . . . .
O9 O 0.5190(11) 0.2998(3) 0.3810(9) 0.085(2) Uani 1 1 d . . . . .
O10 O 0.4467(12) 0.2851(4) 0.1716(10) 0.094(3) Uani 1 1 d . . . . .
O11 O 0.4389(15) 0.3725(5) -0.1984(12) 0.106(4) Uani 1 1 d . . . . .
O13 O 0.4334(15) 0.2305(4) 0.3163(12) 0.112(4) Uani 1 1 d . . . . .
O6 O 0.8541(13) 0.3899(5) 0.8968(11) 0.103(3) Uani 1 1 d . . . . .
H6 H 0.865361 0.388279 0.980231 0.154 Uiso 1 1 calc R U . . .
O5 O 0.6423(16) 0.3364(4) 0.6563(12) 0.112(4) Uani 1 1 d . . . . .
H5A H 0.605004 0.345202 0.724772 0.168 Uiso 1 1 d R U . . .
H5B H 0.560812 0.323671 0.597613 0.168 Uiso 1 1 d R U . . .
N2 N 0.9546(13) 0.3962(5) 0.6714(11) 0.085(3) Uani 1 1 d . . . . .
N1 N 0.6512(14) 0.4469(4) 0.6759(11) 0.082(3) Uani 1 1 d . . . . .
N3 N 0.4666(18) 0.3677(5) -0.0704(14) 0.099(4) Uani 1 1 d . . . . .
N5 N 0.4681(15) 0.2704(5) 0.2915(13) 0.093(3) Uani 1 1 d . . . . .
C18 C 0.9006(14) 0.3317(5) 0.4320(12) 0.074(3) Uani 1 1 d . . . . .
C17 C 0.9026(14) 0.3000(5) 0.3323(13) 0.078(3) Uani 1 1 d . . . . .
C16 C 1.0163(15) 0.2676(5) 0.3379(14) 0.083(3) Uani 1 1 d . . . . .
H16 H 1.011637 0.245880 0.266889 0.100 Uiso 1 1 calc R U . . .
C15 C 1.1416(18) 0.2684(7) 0.4559(17) 0.096(4) Uani 1 1 d . . . . .
H15 H 1.222114 0.246255 0.467840 0.115 Uiso 1 1 calc R U . . .
C14 C 1.1427(17) 0.3009(7) 0.5484(16) 0.096(4) Uani 1 1 d . . . . .
H14 H 1.230015 0.302487 0.623514 0.115 Uiso 1 1 calc R U . . .
C13 C 1.0251(16) 0.3331(5) 0.5440(13) 0.081(3) Uani 1 1 d . . . . .
C12 C 1.0482(17) 0.3666(5) 0.6547(13) 0.080(3) Uani 1 1 d . . . . .
H12 H 1.143935 0.365755 0.720468 0.097 Uiso 1 1 calc R U . . .
C11 C 1.005(2) 0.4322(9) 0.7842(17) 0.121(6) Uani 1 1 d . . . . .
H11A H 1.103349 0.422444 0.845679 0.145 Uiso 1 1 calc R U . . .
H11B H 1.019185 0.463269 0.745469 0.145 Uiso 1 1 calc R U . . .
C10 C 0.8881(19) 0.4366(8) 0.8621(17) 0.109(6) Uani 1 1 d . . . . .
H10 H 0.942243 0.452051 0.949065 0.131 Uiso 1 1 calc R U . . .
C9 C 0.758(2) 0.4665(7) 0.8035(16) 0.102(5) Uani 1 1 d . . . . .
H9A H 0.794582 0.497777 0.783482 0.122 Uiso 1 1 calc R U . . .
H9B H 0.699724 0.471246 0.870844 0.122 Uiso 1 1 calc R U . . .
C8 C 0.5160(17) 0.4602(5) 0.6514(13) 0.078(3) Uani 1 1 d . . . . .
H8 H 0.492542 0.481329 0.714298 0.094 Uiso 1 1 calc R U . . .
C6 C 0.3914(16) 0.4469(6) 0.5378(14) 0.084(3) Uani 1 1 d . . . . .
C5 C 0.242(2) 0.4628(6) 0.5390(18) 0.103(5) Uani 1 1 d . . . . .
H5 H 0.230247 0.483468 0.608012 0.124 Uiso 1 1 calc R U . . .
C4 C 0.1214(19) 0.4490(7) 0.4459(18) 0.105(5) Uani 1 1 d . . . . .
H4 H 0.023939 0.459339 0.450416 0.126 Uiso 1 1 calc R U . . .
C3 C 0.1307(17) 0.4198(6) 0.3405(16) 0.091(4) Uani 1 1 d . . . . .
H3 H 0.041882 0.409827 0.274297 0.110 Uiso 1 1 calc R U . . .
C2 C 0.2734(15) 0.4057(5) 0.3355(13) 0.076(3) Uani 1 1 d . . . . .
C7 C 0.4011(14) 0.4181(5) 0.4307(12) 0.076(3) Uani 1 1 d . . . . .
C19 C 0.7680(19) 0.2716(6) 0.1041(15) 0.092(4) Uani 1 1 d . . . . .
H19A H 0.674951 0.277124 0.031655 0.138 Uiso 1 1 calc R U . . .
H19B H 0.770786 0.238605 0.133381 0.138 Uiso 1 1 calc R U . . .
H19C H 0.856997 0.278115 0.071240 0.138 Uiso 1 1 calc R U . . .
C1 C 0.1661(14) 0.3565(5) 0.1446(16) 0.084(4) Uani 1 1 d . . . . .
H1A H 0.140801 0.374113 0.059717 0.127 Uiso 1 1 calc R U . . .
H1B H 0.081005 0.358406 0.185275 0.127 Uiso 1 1 calc R U . . .
H1C H 0.185061 0.323397 0.127001 0.127 Uiso 1 1 calc R U . . .
O7 O 0.7604(16) 0.4246(6) 0.2108(15) 0.089(3) Uani 0.665(10) 1 d D . P A 1
O8 O 0.5267(15) 0.4455(5) 0.1420(13) 0.085(3) Uani 0.665(10) 1 d D . P A 1
N4 N 0.6623(16) 0.4547(5) 0.1577(14) 0.082(3) Uani 0.665(10) 1 d D . P A 1
O12 O 0.697(2) 0.4930(5) 0.1217(16) 0.100(4) Uani 0.665(10) 1 d D . P A 1
O7A O 0.663(3) 0.4473(8) 0.244(3) 0.089(3) Uani 0.335(10) 1 d D . P A 2
O8A O 0.756(3) 0.4030(8) 0.125(3) 0.085(3) Uani 0.335(10) 1 d D . P A 2
N4A N 0.754(4) 0.4428(8) 0.173(3) 0.082(3) Uani 0.335(10) 1 d D . P A 2
O12A O 0.820(4) 0.4749(10) 0.135(3) 0.100(4) Uani 0.335(10) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O3 Eu1 O2 64.8(3) . . ?
O3 Eu1 O4 64.2(3) . . ?
O3 Eu1 O1 125.9(3) . . ?
O3 Eu1 O15 119.9(4) . . ?
O3 Eu1 O14 167.6(4) . . ?
O3 Eu1 O9 73.1(3) . . ?
O3 Eu1 O10 113.0(3) . . ?
O3 Eu1 O7 69.3(4) . . ?
O3 Eu1 O8 109.6(4) . . ?
O3 Eu1 O7A 77.6(7) . . ?
O3 Eu1 O8A 82.0(7) . . ?
O2 Eu1 O4 127.4(3) . . ?
O2 Eu1 O1 65.4(3) . . ?
O2 Eu1 O15 150.8(4) . . ?
O2 Eu1 O14 125.2(4) . . ?
O2 Eu1 O9 75.4(3) . . ?
O2 Eu1 O10 119.6(4) . . ?
O2 Eu1 O7 87.5(4) . . ?
O2 Eu1 O8 78.3(4) . . ?
O2 Eu1 O7A 66.3(6) . . ?
O2 Eu1 O8A 111.9(6) . . ?
O4 Eu1 O1 146.0(3) . . ?
O4 Eu1 O14 107.2(3) . . ?
O4 Eu1 O7 86.3(4) . . ?
O4 Eu1 O7A 113.4(6) . . ?
O4 Eu1 O8A 72.7(6) . . ?
O1 Eu1 O14 66.3(4) . . ?
O1 Eu1 O7A 100.6(6) . . ?
O15 Eu1 O4 71.0(3) . . ?
O15 Eu1 O1 113.8(3) . . ?
O15 Eu1 O14 47.7(4) . . ?
O15 Eu1 O7 70.0(5) . . ?
O15 Eu1 O7A 86.1(7) . . ?
O15 Eu1 O8A 46.8(6) . . ?
O9 Eu1 O4 78.5(3) . . ?
O9 Eu1 O1 75.2(3) . . ?
O9 Eu1 O15 133.6(4) . . ?
O9 Eu1 O14 115.0(4) . . ?
O9 Eu1 O7 142.4(4) . . ?
O9 Eu1 O7A 139.0(7) . . ?
O9 Eu1 O8A 148.1(7) . . ?
O10 Eu1 O4 71.2(3) . . ?
O10 Eu1 O1 75.5(3) . . ?
O10 Eu1 O15 86.3(4) . . ?
O10 Eu1 O14 69.9(4) . . ?
O10 Eu1 O9 50.5(3) . . ?
O10 Eu1 O7 151.7(5) . . ?
O10 Eu1 O8 137.3(4) . . ?
O10 Eu1 O7A 169.1(7) . . ?
O10 Eu1 O8A 128.0(6) . . ?
O7 Eu1 O1 127.5(4) . . ?
O7 Eu1 O14 102.2(4) . . ?
O8 Eu1 O4 131.3(4) . . ?
O8 Eu1 O1 79.3(4) . . ?
O8 Eu1 O15 73.1(4) . . ?
O8 Eu1 O14 68.6(4) . . ?
O8 Eu1 O9 149.1(4) . . ?
O8 Eu1 O7 50.5(4) . . ?
O7A Eu1 O14 99.2(7) . . ?
O8A Eu1 O1 136.6(6) . . ?
O8A Eu1 O14 86.9(7) . . ?
O8A Eu1 O7A 48.8(6) . . ?
O3 Zn1 Eu1 38.1(2) . . ?
O3 Zn1 O5 99.1(4) . . ?
O2 Zn1 Eu1 37.8(3) . . ?
O2 Zn1 O3 75.7(4) . . ?
O2 Zn1 O5 96.6(5) . . ?
O2 Zn1 N2 154.4(4) . . ?
O2 Zn1 N1 89.4(4) . . ?
O5 Zn1 Eu1 97.0(4) . . ?
N2 Zn1 Eu1 124.7(3) . . ?
N2 Zn1 O3 88.0(4) . . ?
N2 Zn1 O5 105.5(5) . . ?
N1 Zn1 Eu1 126.1(3) . . ?
N1 Zn1 O3 157.4(4) . . ?
N1 Zn1 O5 99.4(5) . . ?
N1 Zn1 N2 99.4(5) . . ?
Zn1 O3 Eu1 108.8(4) . . ?
C18 O3 Eu1 125.5(7) . . ?
C18 O3 Zn1 123.3(7) . . ?
Zn1 O2 Eu1 110.3(4) . . ?
C7 O2 Eu1 122.8(8) . . ?
C7 O2 Zn1 123.7(7) . . ?
C17 O4 Eu1 118.7(8) . . ?
C17 O4 C19 115.5(10) . . ?
C19 O4 Eu1 125.7(8) . . ?
C2 O1 Eu1 116.4(7) . . ?
C1 O1 Eu1 127.0(9) . . ?
C1 O1 C2 116.6(11) . . ?
N3 O15 Eu1 98.5(11) . . ?
N3 O14 Eu1 93.6(11) . . ?
N5 O9 Eu1 96.3(8) . . ?
N5 O10 Eu1 97.0(8) . . ?
C10 O6 H6 109.5 . . ?
Zn1 O5 H5A 111.2 . . ?
Zn1 O5 H5B 111.8 . . ?
H5A O5 H5B 102.7 . . ?
C12 N2 Zn1 123.8(10) . . ?
C12 N2 C11 119.0(13) . . ?
C11 N2 Zn1 116.5(11) . . ?
C9 N1 Zn1 119.3(10) . . ?
C8 N1 Zn1 124.4(9) . . ?
C8 N1 C9 115.5(13) . . ?
O15 N3 Eu1 56.5(10) . . ?
O15 N3 O11 117.3(16) . . ?
O14 N3 Eu1 63.6(10) . . ?
O14 N3 O15 119.5(16) . . ?
O14 N3 O11 123.0(16) . . ?
O11 N3 Eu1 172.6(12) . . ?
O9 N5 Eu1 58.7(7) . . ?
O9 N5 O10 115.6(13) . . ?
O10 N5 Eu1 57.4(8) . . ?
O13 N5 Eu1 176.1(12) . . ?
O13 N5 O9 122.3(13) . . ?
O13 N5 O10 122.0(13) . . ?
O3 C18 C17 119.2(10) . . ?
O3 C18 C13 122.8(12) . . ?
C17 C18 C13 118.0(12) . . ?
C18 C17 O4 112.5(11) . . ?
C18 C17 C16 124.8(12) . . ?
C16 C17 O4 122.7(13) . . ?
C17 C16 H16 121.8 . . ?
C17 C16 C15 116.5(14) . . ?
C15 C16 H16 121.8 . . ?
C16 C15 H15 120.9 . . ?
C14 C15 C16 118.3(14) . . ?
C14 C15 H15 120.9 . . ?
C15 C14 H14 117.5 . . ?
C15 C14 C13 125.0(14) . . ?
C13 C14 H14 117.5 . . ?
C18 C13 C14 117.3(14) . . ?
C18 C13 C12 125.7(13) . . ?
C14 C13 C12 117.0(13) . . ?
N2 C12 C13 126.3(12) . . ?
N2 C12 H12 116.9 . . ?
C13 C12 H12 116.9 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 N2 110.8(15) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
O6 C10 C11 106.9(18) . . ?
O6 C10 H10 105.5 . . ?
O6 C10 C9 115.8(15) . . ?
C11 C10 H10 105.5 . . ?
C9 C10 C11 116.5(18) . . ?
C9 C10 H10 105.5 . . ?
N1 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C10 C9 N1 114.0(14) . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N1 C8 H8 116.5 . . ?
N1 C8 C6 127.1(13) . . ?
C6 C8 H8 116.5 . . ?
C5 C6 C8 116.8(14) . . ?
C7 C6 C8 126.1(12) . . ?
C7 C6 C5 117.0(14) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(16) . . ?
C4 C5 H5 119.7 . . ?
C5 C4 H4 118.8 . . ?
C5 C4 C3 122.5(15) . . ?
C3 C4 H4 118.8 . . ?
C4 C3 H3 121.2 . . ?
C2 C3 C4 117.6(15) . . ?
C2 C3 H3 121.2 . . ?
C3 C2 O1 122.4(13) . . ?
C7 C2 O1 115.2(11) . . ?
C7 C2 C3 122.4(14) . . ?
O2 C7 C6 120.8(11) . . ?
C2 C7 O2 119.2(13) . . ?
C2 C7 C6 120.0(12) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 O7 Eu1 94.5(11) . . ?
N4 O8 Eu1 95.8(10) . . ?
O7 N4 Eu1 60.0(10) . . ?
O8 N4 Eu1 59.1(8) . . ?
O8 N4 O7 119.0(15) . . ?
O12 N4 Eu1 176.9(11) . . ?
O12 N4 O7 121.9(16) . . ?
O12 N4 O8 119.1(15) . . ?
N4A O7A Eu1 97.9(15) . . ?
N4A O8A Eu1 99.0(15) . . ?
O7A N4A Eu1 57.5(13) . . ?
O8A N4A Eu1 56.8(12) . . ?
O8A N4A O7A 114(2) . . ?
O12A N4A Eu1 173(3) . . ?
O12A N4A O7A 126(2) . . ?
O12A N4A O8A 119(2) . . ?
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 O3 2.333(8) . ?
Eu1 O2 2.336(9) . ?
Eu1 O4 2.515(9) . ?
Eu1 O1 2.526(8) . ?
Eu1 O15 2.509(17) . ?
Eu1 O14 2.672(14) . ?
Eu1 O9 2.503(10) . ?
Eu1 O10 2.470(11) . ?
Eu1 O7 2.515(17) . ?
Eu1 O8 2.499(14) . ?
Eu1 O7A 2.53(2) . ?
Eu1 O8A 2.52(2) . ?
Zn1 O3 2.062(10) . ?
Zn1 O2 2.016(9) . ?
Zn1 O5 2.067(13) . ?
Zn1 N2 2.058(11) . ?
Zn1 N1 2.050(12) . ?
O3 C18 1.345(16) . ?
O2 C7 1.383(16) . ?
O4 C17 1.433(15) . ?
O4 C19 1.495(16) . ?
O1 C2 1.419(16) . ?
O1 C1 1.397(14) . ?
O15 N3 1.28(2) . ?
O14 N3 1.15(2) . ?
O9 N5 1.237(16) . ?
O10 N5 1.270(15) . ?
O11 N3 1.282(19) . ?
O13 N5 1.221(18) . ?
O6 H6 0.8400 . ?
O6 C10 1.43(3) . ?
O5 H5A 0.8995 . ?
O5 H5B 0.8980 . ?
N2 C12 1.24(2) . ?
N2 C11 1.52(2) . ?
N1 C9 1.514(17) . ?
N1 C8 1.249(18) . ?
C18 C17 1.37(2) . ?
C18 C13 1.384(18) . ?
C17 C16 1.38(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.43(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.32(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.40(2) . ?
C13 C12 1.46(2) . ?
C12 H12 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.50(3) . ?
C10 H10 1.0000 . ?
C10 C9 1.45(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C6 1.44(2) . ?
C6 C5 1.44(2) . ?
C6 C7 1.40(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.31(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.39(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.38(2) . ?
C2 C7 1.351(19) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O7 N4 1.252(12) . ?
O8 N4 1.232(12) . ?
N4 O12 1.217(13) . ?
O7A N4A 1.249(13) . ?
O8A N4A 1.235(13) . ?
N4A O12A 1.215(13) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O3 C18 C17 -1.0(17) . . . . ?
Eu1 O3 C18 C13 177.8(10) . . . . ?
Eu1 O2 C7 C6 -172.5(10) . . . . ?
Eu1 O2 C7 C2 5.1(16) . . . . ?
Eu1 O4 C17 C18 -0.5(14) . . . . ?
Eu1 O4 C17 C16 178.2(10) . . . . ?
Eu1 O1 C2 C3 172.8(11) . . . . ?
Eu1 O1 C2 C7 -9.3(14) . . . . ?
Eu1 O15 N3 O14 -8.6(17) . . . . ?
Eu1 O15 N3 O11 175.4(12) . . . . ?
Eu1 O14 N3 O15 8.0(16) . . . . ?
Eu1 O14 N3 O11 -176.2(15) . . . . ?
Eu1 O9 N5 O10 -7.8(13) . . . . ?
Eu1 O9 N5 O13 175.6(14) . . . . ?
Eu1 O10 N5 O9 8.0(13) . . . . ?
Eu1 O10 N5 O13 -175.5(14) . . . . ?
Eu1 O7 N4 O8 3.2(15) . . . . ?
Eu1 O7 N4 O12 -177.2(14) . . . . ?
Eu1 O8 N4 O7 -3.3(15) . . . . ?
Eu1 O8 N4 O12 177.1(13) . . . . ?
Eu1 O7A N4A O8A 2(4) . . . . ?
Eu1 O7A N4A O12A 172(4) . . . . ?
Eu1 O8A N4A O7A -2(4) . . . . ?
Eu1 O8A N4A O12A -173(3) . . . . ?
Zn1 O3 C18 C17 159.3(9) . . . . ?
Zn1 O3 C18 C13 -21.9(18) . . . . ?
Zn1 O2 C7 C6 29.4(17) . . . . ?
Zn1 O2 C7 C2 -153.0(10) . . . . ?
Zn1 N2 C12 C13 17(2) . . . . ?
Zn1 N2 C11 C10 37(2) . . . . ?
Zn1 N1 C9 C10 -16(2) . . . . ?
Zn1 N1 C8 C6 -10(2) . . . . ?
O3 C18 C17 O4 0.9(17) . . . . ?
O3 C18 C17 C16 -177.8(13) . . . . ?
O3 C18 C13 C14 179.6(13) . . . . ?
O3 C18 C13 C12 -4(2) . . . . ?
O4 C17 C16 C15 -179.9(13) . . . . ?
O1 C2 C7 O2 3.4(18) . . . . ?
O1 C2 C7 C6 -179.0(12) . . . . ?
O6 C10 C9 N1 -58(2) . . . . ?
N2 C11 C10 O6 50.0(19) . . . . ?
N2 C11 C10 C9 -81(2) . . . . ?
N1 C8 C6 C5 173.4(15) . . . . ?
N1 C8 C6 C7 -3(2) . . . . ?
C18 C17 C16 C15 -1(2) . . . . ?
C18 C13 C12 N2 7(2) . . . . ?
C17 C18 C13 C14 -2(2) . . . . ?
C17 C18 C13 C12 175.1(14) . . . . ?
C17 C16 C15 C14 -2(2) . . . . ?
C16 C15 C14 C13 4(3) . . . . ?
C15 C14 C13 C18 -2(2) . . . . ?
C15 C14 C13 C12 -179.3(16) . . . . ?
C14 C13 C12 N2 -176.5(15) . . . . ?
C13 C18 C17 O4 -177.9(11) . . . . ?
C13 C18 C17 C16 3(2) . . . . ?
C12 N2 C11 C10 -134.4(17) . . . . ?
C11 N2 C12 C13 -173.0(15) . . . . ?
C11 C10 C9 N1 69(2) . . . . ?
C9 N1 C8 C6 -179.7(14) . . . . ?
C8 N1 C9 C10 153.6(16) . . . . ?
C8 C6 C5 C4 -174.2(16) . . . . ?
C8 C6 C7 O2 -7(2) . . . . ?
C8 C6 C7 C2 175.3(14) . . . . ?
C6 C5 C4 C3 -2(3) . . . . ?
C5 C6 C7 O2 176.4(13) . . . . ?
C5 C6 C7 C2 -1(2) . . . . ?
C5 C4 C3 C2 -1(3) . . . . ?
C4 C3 C2 O1 179.8(14) . . . . ?
C4 C3 C2 C7 2(2) . . . . ?
C3 C2 C7 O2 -178.8(13) . . . . ?
C3 C2 C7 C6 -1(2) . . . . ?
C7 C6 C5 C4 3(2) . . . . ?
C19 O4 C17 C18 176.8(12) . . . . ?
C19 O4 C17 C16 -4.4(18) . . . . ?
C1 O1 C2 C3 -7.4(18) . . . . ?
C1 O1 C2 C7 170.5(12) . . . . ?
