#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:00:42 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716652.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_7716652
loop_
_publ_author_name
'da Silveira, Cleverton O. C.'
'Oliveira, Willian X. C.'
'da Silva Júnior, Eufrânio N'
'Alvarenga, Meiry E.'
'Martins, Felipe T.'
'Gatto, Claudia C.'
'Pinheiro, Carlos B.'
'Pedroso, Emerson F.'
'Silva, Júlia P O'
'Marques, Lippy F.'
'Santos, Moliria V.'
'Torres, Francisco R.'
'Euclides, Rividy'
'Freire, Ricardo O.'
'Nunes, Wallace C.'
'de Almeida, Adriele A.'
'Knobel, Marcelo'
'Pereira, Cynthia L. M.'
_publ_section_title
;
 Photoluminescence and magnetic properties of isostructural europium(III),
 gadolinium(III) and terbium(III) oxamate-based coordination polymers.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14995
_journal_page_last               15009
_journal_paper_doi               10.1039/d4dt01290a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H30 Eu N3 O11 S2, H2 O'
_chemical_formula_sum            'C28 H32 Eu N3 O12 S2'
_chemical_formula_weight         818.64
_chemical_name_systematic        euphox
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-06-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-06-21 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.038(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6655(12)
_cell_length_b                   9.4350(7)
_cell_length_c                   21.8947(15)
_cell_measurement_reflns_used    7092
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.74
_cell_measurement_theta_min      2.55
_cell_volume                     3291.6(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2219
_diffrn_reflns_av_unetI/netI     0.1552
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56305
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.042
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         1.360
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1488 before and 0.0972 after correction.
The Ratio of minimum to maximum transmission is 0.7287.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0560
_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)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3562
_reflns_number_total             5809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01290a2.cif
_cod_data_source_block           mo_cintia_euphox_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716652--7716654.cif.'
_cod_database_code               7716652
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O12(H12A,H12B)
2.b Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C12(H12), C24(H24), C15(H15), C16(H16), C23(H23), C13(H13),
 C14(H14), C20(H20), C21(H21), C4(H4), C22(H22), C6(H6), C7(H7), C5(H5), C8(H8)
;
_olex2_submission_original_sample_id euphox
_olex2_submission_special_instructions 'No special instructions were received'
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 0.60315(3) 0.22056(5) 0.73997(2) 0.02277(17) Uani 1 1 d . . . . .
S1 S 0.58524(17) -0.1573(3) 0.71136(13) 0.0479(8) Uani 1 1 d . . . . .
S2 S 0.70045(19) 0.0220(3) 0.88331(13) 0.0571(9) Uani 1 1 d . . . . .
O4 O 0.6009(4) 0.2399(6) 0.6276(3) 0.0288(15) Uani 1 1 d . . . . .
O7 O 0.6717(3) 0.4458(6) 0.7241(3) 0.0295(15) Uani 1 1 d . . . . .
O1 O 0.4645(4) 0.1469(7) 0.7413(3) 0.0387(17) Uani 1 1 d . . . . .
O5 O 0.4912(3) 0.3755(6) 0.6724(3) 0.0335(16) Uani 1 1 d . . . . .
O8 O 0.7056(3) 0.3246(6) 0.8372(3) 0.0258(14) Uani 1 1 d . . . . .
O10 O 0.5715(4) -0.0085(6) 0.6867(3) 0.0344(16) Uani 1 1 d . . . . .
O2 O 0.5379(4) 0.3706(6) 0.8082(3) 0.0368(17) Uani 1 1 d . . . . .
O11 O 0.6290(4) 0.0507(6) 0.8238(3) 0.0401(17) Uani 1 1 d . . . . .
N3 N 0.7871(4) 0.5109(7) 0.8837(3) 0.0278(18) Uani 1 1 d . . . . .
H3 H 0.809641 0.588252 0.875983 0.033 Uiso 1 1 calc R U . . .
N2 N 0.4316(4) 0.4782(7) 0.5762(3) 0.0288(18) Uani 1 1 d . . . . .
H2 H 0.436658 0.489627 0.538509 0.035 Uiso 1 1 calc R U . . .
N1 N 0.4131(6) 0.4455(10) 0.8202(5) 0.044(3) Uani 1 1 d . . . . .
O3 O 0.3409(4) 0.2161(8) 0.7509(4) 0.063(2) Uani 1 1 d . . . . .
C2 C 0.4615(6) 0.3568(10) 0.7983(4) 0.030(2) Uani 1 1 d . . . . .
C18 C 0.7381(5) 0.4400(9) 0.8342(4) 0.023(2) Uani 1 1 d . . . . .
C1 C 0.4168(6) 0.2279(11) 0.7606(4) 0.038(3) Uani 1 1 d . . . . .
C19 C 0.8050(5) 0.4670(9) 0.9495(4) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.5555(5) 0.3293(9) 0.5897(5) 0.029(2) Uani 1 1 d . . . . .
C10 C 0.4883(5) 0.3985(8) 0.6161(4) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.3228(6) 0.4911(11) 0.6313(5) 0.045(3) Uani 1 1 d . . . . .
H12 H 0.340333 0.404814 0.651260 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8841(6) 0.4945(9) 0.9894(4) 0.038(3) Uani 1 1 d . . . . .
H24 H 0.923900 0.539445 0.974083 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3620(5) 0.5478(9) 0.5898(4) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.2666(6) 0.7441(10) 0.5694(6) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.246883 0.828148 0.547997 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4400(7) 0.5602(12) 0.8619(6) 0.051(3) Uani 1 1 d . . . . .
C16 C 0.3331(6) 0.6762(9) 0.5582(4) 0.035(2) Uani 1 1 d . . . . .
H16 H 0.359291 0.714576 0.529907 0.041 Uiso 1 1 calc R U . . .
C23 C 0.9034(7) 0.4539(11) 1.0530(5) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.957009 0.470547 1.080054 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2575(6) 0.5633(13) 0.6429(5) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.232136 0.526834 0.672099 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5748(7) -0.2661(10) 0.6439(5) 0.056(3) Uani 1 1 d . . . . .
H26A H 0.583142 -0.363403 0.657067 0.084 Uiso 1 1 calc R U . . .
H26B H 0.519676 -0.254757 0.614604 0.084 Uiso 1 1 calc R U . . .
H26C H 0.616021 -0.239398 0.623186 0.084 Uiso 1 1 calc R U . . .
C14 C 0.2284(7) 0.6893(12) 0.6119(5) 0.053(3) Uani 1 1 d . . . . .
H14 H 0.183440 0.736386 0.619888 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7456(6) 0.4017(11) 0.9724(5) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.692183 0.383177 0.945435 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7671(8) 0.3638(12) 1.0367(5) 0.061(3) Uani 1 1 d . . . . .
H21 H 0.727440 0.319934 1.052646 0.073 Uiso 1 1 calc R U . . .
C4 C 0.5102(8) 0.5489(15) 0.9135(7) 0.082(4) Uani 1 1 d . . . . .
H4 H 0.542500 0.466804 0.919862 0.098 Uiso 1 1 calc R U . . .
C22 C 0.8454(8) 0.3901(11) 1.0765(5) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.859023 0.364815 1.119421 0.067 Uiso 1 1 calc R U . . .
C25 C 0.4915(9) -0.2072(13) 0.7285(7) 0.098(5) Uani 1 1 d . . . . .
H25A H 0.496816 -0.302485 0.744541 0.147 Uiso 1 1 calc R U . . .
H25B H 0.481684 -0.144206 0.759962 0.147 Uiso 1 1 calc R U . . .
H25C H 0.445227 -0.201918 0.690152 0.147 Uiso 1 1 calc R U . . .
C27 C 0.7074(7) -0.1652(11) 0.8845(5) 0.074(4) Uani 1 1 d . . . . .
H27A H 0.751763 -0.194759 0.921212 0.111 Uiso 1 1 calc R U . . .
H27B H 0.655199 -0.204824 0.886668 0.111 Uiso 1 1 calc R U . . .
H27C H 0.718909 -0.197612 0.846406 0.111 Uiso 1 1 calc R U . . .
C6 C 0.4852(14) 0.780(2) 0.9495(12) 0.137(10) Uani 1 1 d . . . . .
H6 H 0.499221 0.854291 0.978472 0.165 Uiso 1 1 calc R U . . .
C7 C 0.4164(14) 0.7838(19) 0.8983(12) 0.130(7) Uani 1 1 d . . . . .
H7 H 0.382986 0.864499 0.892913 0.156 Uiso 1 1 calc R U . . .
C5 C 0.5327(10) 0.6613(19) 0.9562(8) 0.116(6) Uani 1 1 d . . . . .
H5 H 0.581505 0.654784 0.990190 0.139 Uiso 1 1 calc R U . . .
C8 C 0.3917(9) 0.6787(14) 0.8535(8) 0.088(5) Uani 1 1 d . . . . .
H8 H 0.343887 0.688104 0.818770 0.105 Uiso 1 1 calc R U . . .
O6 O 0.5585(4) 0.3663(8) 0.5367(3) 0.061(2) Uani 1 1 d . . . . .
C28 C 0.6581(9) 0.0443(13) 0.9483(5) 0.094(5) Uani 1 1 d . . . . .
H28A H 0.701108 0.027235 0.987725 0.142 Uiso 1 1 calc R U . . .
H28B H 0.637409 0.139299 0.948111 0.142 Uiso 1 1 calc R U . . .
H28C H 0.612957 -0.021602 0.944227 0.142 Uiso 1 1 calc R U . . .
O12 O 0.2687(5) -0.0405(11) 0.7072(5) 0.088(3) Uani 1 1 d G . . . .
H12A H 0.286544 0.039195 0.723728 0.133 Uiso 1 1 d G U . . .
H12B H 0.312884 -0.089290 0.711284 0.133 Uiso 1 1 d G U . . .
C171 C 0.7230(5) 0.5090(9) 0.7673(4) 0.021(2) Uani 1 1 d . . . . .
O9 O 0.7618(3) 0.6225(6) 0.7638(2) 0.0272(15) Uani 1 1 d . . . . .
H1 H 0.371(4) 0.429(8) 0.813(4) 0.00(3) Uiso 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'
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'
S S 0.1246 0.1234 '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
O4 Eu1 O7 70.68(18) . . ?
O4 Eu1 O5 64.67(19) . . ?
O4 Eu1 O8 128.94(19) . . ?
O4 Eu1 O2 131.92(18) . . ?
O4 Eu1 C2 124.2(2) . . ?
O4 Eu1 C1 113.6(2) . . ?
O4 Eu1 O9 74.91(18) . 2_646 ?
O7 Eu1 O5 73.13(18) . . ?
O7 Eu1 O8 63.71(18) . . ?
O7 Eu1 O2 84.15(19) . . ?
O7 Eu1 C2 97.6(2) . . ?
O7 Eu1 C1 119.7(2) . . ?
O1 Eu1 O4 107.4(2) . . ?
O1 Eu1 O7 136.6(2) . . ?
O1 Eu1 O5 67.9(2) . . ?
O1 Eu1 O8 121.1(2) . . ?
O1 Eu1 O10 71.2(2) . . ?
O1 Eu1 O2 64.9(2) . . ?
O1 Eu1 C2 46.0(2) . . ?
O1 Eu1 C1 19.2(2) . . ?
O1 Eu1 O9 141.2(2) . 2_646 ?
O5 Eu1 O8 118.71(19) . . ?
O5 Eu1 O2 69.14(19) . . ?
O5 Eu1 C2 59.8(2) . . ?
O5 Eu1 C1 59.5(2) . . ?
O8 Eu1 O2 65.28(18) . . ?
O8 Eu1 C2 84.5(2) . . ?
O8 Eu1 C1 108.2(2) . . ?
O10 Eu1 O4 69.48(19) . . ?
O10 Eu1 O7 137.3(2) . . ?
O10 Eu1 O5 102.52(18) . . ?
O10 Eu1 O8 138.72(18) . . ?
O10 Eu1 O2 135.2(2) . . ?
O10 Eu1 C2 117.2(2) . . ?
O10 Eu1 C1 90.2(2) . . ?
O10 Eu1 O9 73.89(18) . 2_646 ?
O2 Eu1 C2 19.92(18) . . ?
O2 Eu1 C1 46.7(2) . . ?
O11 Eu1 O4 140.3(2) . . ?
O11 Eu1 O7 134.21(19) . . ?
O11 Eu1 O1 75.8(2) . . ?
O11 Eu1 O5 142.1(2) . . ?
O11 Eu1 O8 71.60(19) . . ?
O11 Eu1 O10 74.7(2) . . ?
O11 Eu1 O2 86.2(2) . . ?
O11 Eu1 C2 87.2(2) . . ?
O11 Eu1 C1 82.6(2) . . ?
O11 Eu1 O9 79.2(2) . 2_646 ?
C2 Eu1 C1 27.2(2) . . ?
O9 Eu1 O7 81.62(19) 2_646 . ?
O9 Eu1 O5 137.41(19) 2_646 . ?
O9 Eu1 O8 76.90(18) 2_646 . ?
O9 Eu1 O2 142.08(17) 2_646 . ?
O9 Eu1 C2 159.6(2) 2_646 . ?
O9 Eu1 C1 158.4(2) 2_646 . ?
O10 S1 C26 106.1(4) . . ?
O10 S1 C25 105.9(5) . . ?
C26 S1 C25 98.4(6) . . ?
O11 S2 C27 102.9(5) . . ?
O11 S2 C28 105.8(5) . . ?
C27 S2 C28 98.4(6) . . ?
C9 O4 Eu1 122.4(6) . . ?
C171 O7 Eu1 123.6(5) . . ?
C1 O1 Eu1 121.8(6) . . ?
C10 O5 Eu1 119.8(5) . . ?
C18 O8 Eu1 120.3(5) . . ?
S1 O10 Eu1 132.1(3) . . ?
C2 O2 Eu1 116.0(6) . . ?
S2 O11 Eu1 134.8(4) . . ?
C18 N3 H3 117.7 . . ?
C18 N3 C19 124.5(7) . . ?
C19 N3 H3 117.7 . . ?
C10 N2 H2 117.0 . . ?
C10 N2 C11 126.0(8) . . ?
C11 N2 H2 117.0 . . ?
C2 N1 C3 127.0(10) . . ?
C2 N1 H1 117(7) . . ?
C3 N1 H1 115(7) . . ?
O2 C2 Eu1 44.1(4) . . ?
O2 C2 N1 124.5(9) . . ?
O2 C2 C1 119.5(9) . . ?
N1 C2 Eu1 164.6(7) . . ?
N1 C2 C1 115.9(9) . . ?
C1 C2 Eu1 76.8(5) . . ?
O8 C18 N3 125.3(8) . . ?
O8 C18 C171 118.0(7) . . ?
N3 C18 C171 116.7(7) . . ?
O1 C1 Eu1 39.0(4) . . ?
O1 C1 C2 113.9(8) . . ?
O3 C1 Eu1 161.6(8) . . ?
O3 C1 O1 127.3(10) . . ?
O3 C1 C2 118.7(10) . . ?
C2 C1 Eu1 76.1(5) . . ?
C24 C19 N3 117.4(8) . . ?
C24 C19 C20 120.5(9) . . ?
C20 C19 N3 122.1(8) . . ?
O4 C9 C10 113.3(8) . . ?
O6 C9 O4 128.8(9) . . ?
O6 C9 C10 117.9(8) . . ?
O5 C10 N2 124.7(9) . . ?
O5 C10 C9 118.5(7) . . ?
N2 C10 C9 116.8(8) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C11 119.1(10) . . ?
C19 C24 H24 120.5 . . ?
C19 C24 C23 118.9(9) . . ?
C23 C24 H24 120.5 . . ?
C12 C11 N2 121.9(8) . . ?
C12 C11 C16 119.9(9) . . ?
C16 C11 N2 118.2(8) . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.5(10) . . ?
C14 C15 H15 119.8 . . ?
C4 C3 N1 120.6(11) . . ?
C8 C3 N1 118.9(12) . . ?
C8 C3 C4 120.3(12) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.7(10) . . ?
C15 C16 H16 120.1 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.3(10) . . ?
C22 C23 H23 119.3 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(11) . . ?
C14 C13 H13 119.3 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C14 C13 119.3(10) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(9) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(10) . . ?
C22 C21 H21 119.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(13) . . ?
C5 C4 H4 120.3 . . ?
C23 C22 C21 119.4(10) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 C6 H6 121.9 . . ?
C7 C6 C5 116.2(16) . . ?
C5 C6 H6 121.9 . . ?
C6 C7 H7 117.3 . . ?
C6 C7 C8 125.3(19) . . ?
C8 C7 H7 117.3 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(16) . . ?
C6 C5 H5 119.2 . . ?
C3 C8 C7 117.2(16) . . ?
C3 C8 H8 121.4 . . ?
C7 C8 H8 121.4 . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H12A O12 H12B 104.5 . . ?
O7 C171 C18 114.0(7) . . ?
O7 C171 O9 128.2(8) . . ?
O9 C171 C18 117.8(7) . . ?
C171 O9 Eu1 144.1(5) . 2_656 ?
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 O4 2.456(6) . ?
Eu1 O7 2.485(5) . ?
Eu1 O1 2.422(6) . ?
Eu1 O5 2.488(5) . ?
Eu1 O8 2.506(5) . ?
Eu1 O10 2.439(6) . ?
Eu1 O2 2.523(6) . ?
Eu1 O11 2.379(6) . ?
Eu1 C2 3.258(10) . ?
Eu1 C1 3.268(10) . ?
Eu1 O9 2.458(5) 2_646 ?
S1 O10 1.498(6) . ?
S1 C26 1.766(10) . ?
S1 C25 1.774(13) . ?
S2 O11 1.510(6) . ?
S2 C27 1.770(11) . ?
S2 C28 1.776(12) . ?
O4 C9 1.267(10) . ?
O7 C171 1.228(9) . ?
O1 C1 1.262(11) . ?
O5 C10 1.239(10) . ?
O8 C18 1.227(9) . ?
O2 C2 1.234(10) . ?
N3 H3 0.8600 . ?
N3 C18 1.330(10) . ?
N3 C19 1.443(10) . ?
N2 H2 0.8600 . ?
N2 C10 1.319(9) . ?
N2 C11 1.438(11) . ?
N1 C2 1.345(12) . ?
N1 C3 1.402(13) . ?
N1 H1 0.68(7) . ?
O3 C1 1.224(11) . ?
C2 C1 1.534(13) . ?
C18 C171 1.554(11) . ?
C19 C24 1.376(11) . ?
C19 C20 1.379(12) . ?
C9 C10 1.546(12) . ?
C9 O6 1.228(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.374(13) . ?
C12 C13 1.368(13) . ?
C24 H24 0.9300 . ?
C24 C23 1.387(12) . ?
C11 C16 1.408(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(13) . ?
C15 C14 1.375(14) . ?
C3 C4 1.372(15) . ?
C3 C8 1.359(15) . ?
C16 H16 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.362(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.394(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.363(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(16) . ?
C22 H22 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.35(3) . ?
C6 C5 1.35(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.37(2) . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O12 H12A 0.8501 . ?
O12 H12B 0.8501 . ?
C171 O9 1.264(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O4 0.86 2.08 2.913(9) 161.5 2_656 yes
N2 H2 O6 0.86 2.15 2.919(10) 148.0 3_666 yes
C12 H12 O5 0.93 2.43 2.898(11) 110.8 . yes
C16 H16 O6 0.93 2.40 3.153(12) 138.1 3_666 yes
C26 H26A O7 0.96 2.51 3.379(11) 150.4 1_545 yes
N1 H1 O12 0.68(7) 2.26(7) 2.915(13) 160(9) 2_556 yes
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 O4 C9 C10 -13.3(9) . . . . ?
Eu1 O4 C9 O6 166.5(8) . . . . ?
Eu1 O7 C171 C18 -3.1(9) . . . . ?
Eu1 O7 C171 O9 179.0(6) . . . . ?
Eu1 O1 C1 O3 162.6(8) . . . . ?
Eu1 O1 C1 C2 -15.0(10) . . . . ?
Eu1 O5 C10 N2 179.7(6) . . . . ?
Eu1 O5 C10 C9 -0.1(10) . . . . ?
Eu1 O8 C18 N3 173.5(6) . . . . ?
Eu1 O8 C18 C171 -7.8(10) . . . . ?
Eu1 O2 C2 N1 -166.4(7) . . . . ?
Eu1 O2 C2 C1 16.0(10) . . . . ?
Eu1 C2 C1 O1 9.7(7) . . . . ?
Eu1 C2 C1 O3 -168.2(9) . . . . ?
O4 C9 C10 O5 8.7(11) . . . . ?
O4 C9 C10 N2 -171.2(7) . . . . ?
O7 C171 O9 Eu1 -101.8(11) . . . 2_656 ?
O8 C18 C171 O7 7.2(11) . . . . ?
O8 C18 C171 O9 -174.7(8) . . . . ?
O2 C2 C1 Eu1 -11.4(7) . . . . ?
O2 C2 C1 O1 -1.7(12) . . . . ?
O2 C2 C1 O3 -179.6(9) . . . . ?
N3 C18 C171 O7 -173.9(7) . . . . ?
N3 C18 C171 O9 4.2(11) . . . . ?
N3 C19 C24 C23 179.9(8) . . . . ?
N3 C19 C20 C21 -179.2(9) . . . . ?
N2 C11 C16 C15 179.2(8) . . . . ?
N1 C2 C1 Eu1 170.8(8) . . . . ?
N1 C2 C1 O1 -179.5(8) . . . . ?
N1 C2 C1 O3 2.6(13) . . . . ?
N1 C3 C4 C5 -176.2(12) . . . . ?
N1 C3 C8 C7 174.7(13) . . . . ?
C2 N1 C3 C4 -41.2(17) . . . . ?
C2 N1 C3 C8 144.2(12) . . . . ?
C18 N3 C19 C24 144.6(8) . . . . ?
C18 N3 C19 C20 -36.2(13) . . . . ?
C18 C171 O9 Eu1 80.4(11) . . . 2_656 ?
C19 N3 C18 O8 -4.4(14) . . . . ?
C19 N3 C18 C171 176.9(7) . . . . ?
C19 C24 C23 C22 -1.2(15) . . . . ?
C19 C20 C21 C22 -0.2(17) . . . . ?
C10 N2 C11 C12 -31.8(13) . . . . ?
C10 N2 C11 C16 149.4(8) . . . . ?
C12 C11 C16 C15 0.4(14) . . . . ?
C12 C13 C14 C15 -0.9(16) . . . . ?
C24 C19 C20 C21 0.0(15) . . . . ?
C24 C23 C22 C21 0.9(17) . . . . ?
C11 N2 C10 O5 -2.3(14) . . . . ?
C11 N2 C10 C9 177.5(7) . . . . ?
C11 C12 C13 C14 2.3(16) . . . . ?
C3 N1 C2 Eu1 -44(3) . . . . ?
C3 N1 C2 O2 -6.0(17) . . . . ?
C3 N1 C2 C1 171.7(9) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C16 C15 C14 C13 -0.8(16) . . . . ?
C13 C12 C11 N2 179.2(9) . . . . ?
C13 C12 C11 C16 -2.0(14) . . . . ?
C26 S1 O10 Eu1 -163.6(5) . . . . ?
C14 C15 C16 C11 1.1(15) . . . . ?
C20 C19 C24 C23 0.7(14) . . . . ?
C20 C21 C22 C23 -0.3(18) . . . . ?
C4 C3 C8 C7 0(2) . . . . ?
C25 S1 O10 Eu1 92.6(6) . . . . ?
C27 S2 O11 Eu1 -139.1(6) . . . . ?
C6 C7 C8 C3 1(3) . . . . ?
C7 C6 C5 C4 -2(3) . . . . ?
C5 C6 C7 C8 0(3) . . . . ?
C8 C3 C4 C5 -2(2) . . . . ?
O6 C9 C10 O5 -171.2(8) . . . . ?
O6 C9 C10 N2 9.0(12) . . . . ?
C28 S2 O11 Eu1 118.2(6) . . . . ?
