# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_cintia_euphox_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2340843'
loop_
_audit_author_name
_audit_author_address
'Claudia Cristina Gatto'
;University of Brasilia
Brazil
;
_audit_update_record             
;
2024-06-21 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_audit_creation_date             2024-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        euphox
_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_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   16.6655(12)
_cell_length_b                   9.4350(7)
_cell_length_c                   21.8947(15)
_cell_angle_alpha                90
_cell_angle_beta                 107.038(2)
_cell_angle_gamma                90
_cell_volume                     3291.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7092
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.74
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3562
_reflns_number_total             5809
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      0.986
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_original_sample_id euphox
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gdphox
_database_code_depnum_ccdc_archive 'CCDC 2341586'
loop_
_audit_author_name
_audit_author_address
'Willian Oliveira'
;Universidade Federal de Minas Gerais
Brazil
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 Gd N3 O12 S2'
_chemical_formula_weight         823.93

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'
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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   16.6449(2)
_cell_length_b                   9.41980(10)
_cell_length_c                   21.9157(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.1110(10)
_cell_angle_gamma                90
_cell_volume                     3284.10(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24549
_cell_measurement_theta_min      2.9310
_cell_measurement_theta_max      78.5340

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             1652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    14.816
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            50607
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.953
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6006
_reflns_number_gt                5657
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    Superflip
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+4.8925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6006
_refine_ls_number_parameters     421
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Gd1 Gd 0.60336(2) 0.72091(2) 0.23966(2) 0.02316(7) Uani 1 1 d . . . . .
S1 S 0.58550(7) 0.34405(10) 0.21091(5) 0.0470(2) Uani 1 1 d . . . . .
S2 S 0.70062(8) 0.52333(12) 0.38251(5) 0.0527(3) Uani 1 1 d . . . . .
O11 O 0.57171(17) 0.4929(3) 0.18614(13) 0.0373(6) Uani 1 1 d . . . . .
O3 O 0.49159(15) 0.8752(3) 0.17248(11) 0.0346(6) Uani 1 1 d . . . . .
O2 O 0.60131(16) 0.7413(2) 0.12803(11) 0.0293(5) Uani 1 1 d . . . . .
O5 O 0.82800(15) 0.4462(2) 0.27626(11) 0.0315(5) Uani 1 1 d . . . . .
O10 O 0.62851(18) 0.5520(3) 0.32331(13) 0.0420(6) Uani 1 1 d . . . . .
O4 O 0.73746(15) 0.6229(2) 0.23647(11) 0.0308(5) Uani 1 1 d . . . . .
O9 O 0.53830(16) 0.8708(3) 0.30720(13) 0.0398(6) Uani 1 1 d . . . . .
O7 O 0.46542(17) 0.6462(3) 0.24081(14) 0.0412(6) Uani 1 1 d . . . . .
N1 N 0.43121(18) 0.9775(3) 0.07581(14) 0.0302(6) Uani 1 1 d . . . . .
H1 H 0.436026 0.987944 0.038056 0.036 Uiso 1 1 calc R U . . .
O6 O 0.70551(15) 0.8240(2) 0.33606(11) 0.0307(5) Uani 1 1 d . . . . .
O8 O 0.3412(2) 0.7142(4) 0.2506(2) 0.0622(9) Uani 1 1 d . . . . .
N2 N 0.4126(2) 0.9433(4) 0.31911(17) 0.0456(8) Uani 1 1 d . . . . .
H2 H 0.359356 0.928059 0.305884 0.055 Uiso 1 1 calc R U . . .
N3 N 0.78676(18) 1.0109(3) 0.38370(13) 0.0278(6) Uani 1 1 d . . . . .
H3 H 0.808218 1.089739 0.376244 0.033 Uiso 1 1 calc R U . . .
O1 O 0.5590(2) 0.8649(4) 0.03735(15) 0.0594(9) Uani 1 1 d . . . . .
O12 O 0.2693(3) 0.4581(5) 0.2083(3) 0.0893(14) Uani 1 1 d D . . . .
C3 C 0.3624(2) 1.0473(4) 0.08942(16) 0.0299(7) Uani 1 1 d . . . . .
C7 C 0.2663(3) 1.2427(5) 0.0689(2) 0.0484(11) Uani 1 1 d . . . . .
H7 H 0.246557 1.326474 0.047233 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7759(2) 0.5105(3) 0.23242(15) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.4886(2) 0.8976(3) 0.11644(15) 0.0265(7) Uani 1 1 d . . . . .
C19 C 0.8055(2) 0.9668(4) 0.44843(16) 0.0311(7) Uani 1 1 d . . . . .
C24 C 0.8845(3) 0.9945(4) 0.48911(19) 0.0407(9) Uani 1 1 d . . . . .
H24 H 0.924508 1.039639 0.473946 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3341(2) 1.1734(4) 0.05796(19) 0.0373(8) Uani 1 1 d . . . . .
H8 H 0.360512 1.211331 0.029668 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5557(2) 0.8299(4) 0.09010(16) 0.0302(7) Uani 1 1 d . . . . .
C26 C 0.5759(3) 0.2359(4) 0.1429(3) 0.0558(12) Uani 1 1 d . . . . .
H26A H 0.584172 0.138269 0.155755 0.084 Uiso 1 1 calc R U . . .
H26B H 0.520841 0.247515 0.113342 0.084 Uiso 1 1 calc R U . . .
H26C H 0.617478 0.263393 0.122701 0.084 Uiso 1 1 calc R U . . .
C4 C 0.3234(3) 0.9919(5) 0.1317(2) 0.0440(9) Uani 1 1 d . . . . .
H4 H 0.341535 0.906428 0.152453 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4171(3) 0.7272(4) 0.2593(2) 0.0385(9) Uani 1 1 d . . . . .
C27 C 0.6565(5) 0.5456(7) 0.4464(3) 0.0842(19) Uani 1 1 d . . . . .
H27A H 0.698956 0.528937 0.486164 0.126 Uiso 1 1 calc R U . . .
H27B H 0.635461 0.640611 0.445735 0.126 Uiso 1 1 calc R U . . .
H27C H 0.611345 0.479281 0.441748 0.126 Uiso 1 1 calc R U . . .
C18 C 0.7387(2) 0.9401(3) 0.33382(15) 0.0245(7) Uani 1 1 d . . . . .
C10 C 0.4616(2) 0.8562(4) 0.29758(18) 0.0361(8) Uani 1 1 d . . . . .
C23 C 0.9040(3) 0.9549(5) 0.5525(2) 0.0510(11) Uani 1 1 d . . . . .
H23 H 0.957452 0.972949 0.579710 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2283(3) 1.1895(5) 0.1111(2) 0.0546(12) Uani 1 1 d . . . . .
H6 H 0.183068 1.237121 0.118423 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7455(3) 0.9023(5) 0.4716(2) 0.0476(10) Uani 1 1 d . . . . .
H20 H 0.691669 0.885511 0.444692 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4913(5) 0.2931(7) 0.2272(4) 0.099(3) Uani 1 1 d . . . . .
H25A H 0.496781 0.197694 0.243286 0.148 Uiso 1 1 calc R U . . .
H25B H 0.480772 0.356053 0.258386 0.148 Uiso 1 1 calc R U . . .
H25C H 0.445315 0.297886 0.188581 0.148 Uiso 1 1 calc R U . . .
C5 C 0.2572(3) 1.0645(6) 0.1429(2) 0.0568(12) Uani 1 1 d . . . . .
H5 H 0.231713 1.029009 0.172274 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4404(3) 1.0581(5) 0.3616(2) 0.0517(11) Uani 1 1 d . . . . .
C22 C 0.8459(4) 0.8895(5) 0.5756(2) 0.0578(13) Uani 1 1 d . . . . .
H22 H 0.859650 0.863141 0.618371 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7666(4) 0.8630(6) 0.5353(2) 0.0633(14) Uani 1 1 d . . . . .
H21 H 0.726956 0.818260 0.550935 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7082(4) 0.3340(5) 0.3842(2) 0.0658(15) Uani 1 1 d . . . . .
H28A H 0.753025 0.305042 0.420718 0.099 Uiso 1 1 calc R U . . .
H28B H 0.656187 0.294039 0.386691 0.099 Uiso 1 1 calc R U . . .
H28C H 0.719350 0.301263 0.345986 0.099 Uiso 1 1 calc R U . . .
C16 C 0.5114(4) 1.0479(7) 0.4125(3) 0.0825(19) Uani 1 1 d . . . . .
H16 H 0.544188 0.966302 0.417899 0.099 Uiso 1 1 calc R U . . .
C12 C 0.3915(5) 1.1799(7) 0.3542(4) 0.089(2) Uani 1 1 d . . . . .
H12 H 0.343125 1.189976 0.319914 0.107 Uiso 1 1 calc R U . . .
C13 C 0.4172(7) 1.2860(8) 0.3996(6) 0.122(4) Uani 1 1 d . . . . .
H13 H 0.384709 1.367860 0.395226 0.147 Uiso 1 1 calc R U . . .
C14 C 0.4866(7) 1.2761(10) 0.4494(6) 0.127(4) Uani 1 1 d . . . . .
H14 H 0.501741 1.349074 0.479158 0.152 Uiso 1 1 calc R U . . .
C15 C 0.5345(6) 1.1573(10) 0.4556(5) 0.119(3) Uani 1 1 d . . . . .
H15 H 0.583577 1.149870 0.489402 0.143 Uiso 1 1 calc R U . . .
H12A H 0.301(4) 0.549(4) 0.221(5) 0.178 Uiso 1 1 d D U . . .
H12B H 0.309(4) 0.381(6) 0.205(5) 0.178 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Gd1 O10 2.370(2) . ?
Gd1 O7 2.409(3) . ?
Gd1 O11 2.429(2) . ?
Gd1 O4 2.435(2) . ?
Gd1 O2 2.444(2) . ?
Gd1 O3 2.476(2) . ?
Gd1 O5 2.483(2) 2_655 ?
Gd1 O6 2.487(2) . ?
Gd1 O9 2.510(3) . ?
S1 O11 1.497(3) . ?
S1 C26 1.774(5) . ?
S1 C25 1.773(7) . ?
S2 O10 1.510(3) . ?
S2 C27 1.773(6) . ?
S2 C28 1.787(5) . ?
O3 C2 1.233(4) . ?
O2 C1 1.261(4) . ?
O5 C17 1.245(4) . ?
O4 C17 1.254(4) . ?
O9 C10 1.238(5) . ?
O7 C9 1.260(5) . ?
N1 C2 1.331(4) . ?
N1 C3 1.426(5) . ?
O6 C18 1.233(4) . ?
O8 C9 1.226(5) . ?
N2 C10 1.337(5) . ?
N2 C11 1.414(6) . ?
N3 C18 1.329(4) . ?
N3 C19 1.422(4) . ?
O1 C1 1.219(4) . ?
C3 C4 1.382(5) . ?
C3 C8 1.384(5) . ?
C7 C6 1.360(7) . ?
C7 C8 1.385(6) . ?
C17 C18 1.549(4) 2_645 ?
C2 C1 1.538(5) . ?
C19 C24 1.379(5) . ?
C19 C20 1.387(6) . ?
C24 C23 1.381(6) . ?
C4 C5 1.379(6) . ?
C9 C10 1.537(6) . ?
C23 C22 1.364(7) . ?
C6 C5 1.381(7) . ?
C20 C21 1.385(6) . ?
C11 C16 1.368(8) . ?
C11 C12 1.389(8) . ?
C22 C21 1.378(8) . ?
C16 C15 1.375(9) . ?
C12 C13 1.386(12) . ?
C13 C14 1.340(15) . ?
C14 C15 1.357(14) . ?

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
O10 Gd1 O7 75.39(10) . . ?
O10 Gd1 O11 75.16(9) . . ?
O7 Gd1 O11 71.02(9) . . ?
O10 Gd1 O4 79.23(9) . . ?
O7 Gd1 O4 140.73(9) . . ?
O11 Gd1 O4 73.83(8) . . ?
O10 Gd1 O2 140.76(9) . . ?
O7 Gd1 O2 107.51(9) . . ?
O11 Gd1 O2 69.47(8) . . ?
O4 Gd1 O2 75.17(8) . . ?
O10 Gd1 O3 141.71(9) . . ?
O7 Gd1 O3 68.03(9) . . ?
O11 Gd1 O3 102.33(9) . . ?
O4 Gd1 O3 137.74(8) . . ?
O2 Gd1 O3 64.65(8) . . ?
O10 Gd1 O5 134.31(8) . 2_655 ?
O7 Gd1 O5 136.93(9) . 2_655 ?
O11 Gd1 O5 136.99(9) . 2_655 ?
O4 Gd1 O5 81.75(8) . 2_655 ?
O2 Gd1 O5 70.35(8) . 2_655 ?
O3 Gd1 O5 73.21(8) . 2_655 ?
O10 Gd1 O6 71.56(8) . . ?
O7 Gd1 O6 121.38(9) . . ?
O11 Gd1 O6 138.79(8) . . ?
O4 Gd1 O6 76.64(8) . . ?
O2 Gd1 O6 128.64(8) . . ?
O3 Gd1 O6 118.85(8) . . ?
O5 Gd1 O6 63.76(7) 2_655 . ?
O10 Gd1 O9 85.98(10) . . ?
O7 Gd1 O9 65.17(9) . . ?
O11 Gd1 O9 135.40(9) . . ?
O4 Gd1 O9 142.02(8) . . ?
O2 Gd1 O9 131.65(8) . . ?
O3 Gd1 O9 68.99(9) . . ?
O5 Gd1 O9 84.16(9) 2_655 . ?
O6 Gd1 O9 65.49(8) . . ?
O11 S1 C26 105.5(2) . . ?
O11 S1 C25 106.0(3) . . ?
C26 S1 C25 98.4(3) . . ?
O10 S2 C27 104.4(3) . . ?
O10 S2 C28 103.3(2) . . ?
C27 S2 C28 98.3(3) . . ?
S1 O11 Gd1 131.67(15) . . ?
C2 O3 Gd1 119.7(2) . . ?
C1 O2 Gd1 122.7(2) . . ?
C17 O5 Gd1 123.5(2) . 2_645 ?
S2 O10 Gd1 134.40(16) . . ?
C17 O4 Gd1 144.4(2) . . ?
C10 O9 Gd1 116.0(2) . . ?
C9 O7 Gd1 121.9(2) . . ?
C2 N1 C3 125.7(3) . . ?
C18 O6 Gd1 121.0(2) . . ?
C10 N2 C11 126.0(4) . . ?
C18 N3 C19 125.2(3) . . ?
C4 C3 C8 120.0(4) . . ?
C4 C3 N1 122.1(3) . . ?
C8 C3 N1 117.9(3) . . ?
C6 C7 C8 120.7(4) . . ?
O5 C17 O4 127.6(3) . . ?
O5 C17 C18 113.4(3) . 2_645 ?
O4 C17 C18 119.0(3) . 2_645 ?
O3 C2 N1 125.0(3) . . ?
O3 C2 C1 118.8(3) . . ?
N1 C2 C1 116.2(3) . . ?
C24 C19 C20 119.9(4) . . ?
C24 C19 N3 118.5(3) . . ?
C20 C19 N3 121.5(3) . . ?
C19 C24 C23 119.7(4) . . ?
C3 C8 C7 119.5(4) . . ?
O1 C1 O2 128.2(3) . . ?
O1 C1 C2 118.9(3) . . ?
O2 C1 C2 112.9(3) . . ?
C5 C4 C3 119.3(4) . . ?
O8 C9 O7 128.0(4) . . ?
O8 C9 C10 118.3(4) . . ?
O7 C9 C10 113.8(3) . . ?
O6 C18 N3 125.5(3) . . ?
O6 C18 C17 117.9(3) . 2_655 ?
N3 C18 C17 116.5(3) . 2_655 ?
O9 C10 N2 125.2(4) . . ?
O9 C10 C9 119.3(3) . . ?
N2 C10 C9 115.5(3) . . ?
C22 C23 C24 120.9(4) . . ?
C7 C6 C5 119.7(4) . . ?
C21 C20 C19 119.3(4) . . ?
C4 C5 C6 120.7(4) . . ?
C16 C11 C12 119.3(6) . . ?
C16 C11 N2 121.3(4) . . ?
C12 C11 N2 119.2(5) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C21 C20 120.6(5) . . ?
C11 C16 C15 120.5(7) . . ?
C13 C12 C11 117.7(8) . . ?
C14 C13 C12 123.0(8) . . ?
C13 C14 C15 118.7(8) . . ?
C14 C15 C16 120.8(9) . . ?

_refine_diff_density_max         1.564
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.077



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_cintiatbanisidina_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2341783'
loop_
_audit_author_name
_audit_author_address
'Claudia Cristina Gatto'
;University of Brasilia
Brazil
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 N3 O11 S2 Tb, H2 O'
_chemical_formula_sum            'C28 H32 N3 O12 S2 Tb'
_chemical_formula_weight         825.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   16.6620(9)
_cell_length_b                   9.4363(5)
_cell_length_c                   21.8972(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.014(2)
_cell_angle_gamma                90
_cell_volume                     3292.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0828 after correction.
The Ratio of minimum to maximum transmission is 0.8275.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       -26
_diffrn_reflns_number            74553
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_min         1.819
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4127
_reflns_number_total             5814
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.087
_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)+(0.0339P)²+1.1074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          SQUEEZE
_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 Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C24(H24), C8(H8), C7(H7), C4(H4), C20(H20), C6(H6), C23(H23),
 C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C5(H5), C21(H21), C22(H22)
2.c Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Tb01 Tb 0.39688(2) 0.22051(3) 0.26001(2) 0.02074(10) Uani 1 1 d . . . . .
S2 S 0.41483(10) -0.15672(16) 0.28867(8) 0.0416(4) Uani 1 1 d . . . . .
S1 S 0.29958(12) 0.02235(17) 0.11666(8) 0.0501(5) Uani 1 1 d . . . . .
O9 O 0.1720(2) -0.0532(3) 0.22401(16) 0.0248(9) Uani 1 1 d . . . . .
O1 O 0.3993(2) 0.2406(3) 0.37208(16) 0.0218(9) Uani 1 1 d . . . . .
O2 O 0.5093(2) 0.3752(4) 0.32782(17) 0.0278(9) Uani 1 1 d . . . . .
O8 O 0.2055(2) -0.1759(3) 0.33713(16) 0.0212(9) Uani 1 1 d . . . . .
O7 O 0.2620(2) 0.1222(3) 0.26370(16) 0.0238(9) Uani 1 1 d . . . . .
O4 O 0.5350(2) 0.1462(4) 0.25850(18) 0.0324(10) Uani 1 1 d . . . . .
N3 N 0.2864(3) 0.0105(4) 0.38389(19) 0.0197(10) Uani 1 1 d . . . . .
H3 H 0.307405 0.089468 0.376343 0.024 Uiso 1 1 calc R U . . .
O10 O 0.3713(2) 0.0507(4) 0.17610(17) 0.0338(10) Uani 1 1 d . . . . .
O11 O 0.4283(2) -0.0082(3) 0.31326(17) 0.0288(9) Uani 1 1 d . . . . .
O5 O 0.4627(2) 0.3707(4) 0.19167(17) 0.0307(10) Uani 1 1 d . . . . .
N1 N 0.5689(3) 0.4773(5) 0.4236(3) 0.0251(12) Uani 1 1 d . . . . .
O3 O 0.4413(3) 0.3651(4) 0.4628(2) 0.0488(12) Uani 1 1 d . . . . .
O6 O 0.6591(3) 0.2154(4) 0.2489(2) 0.0519(13) Uani 1 1 d . . . . .
N2 N 0.5872(3) 0.4427(5) 0.1808(2) 0.0366(13) Uani 1 1 d . . . . .
H2 H 0.640325 0.427348 0.194214 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2392(3) -0.0593(5) 0.3342(2) 0.0156(12) Uani 1 1 d . . . . .
C17 C 0.2240(3) 0.0113(5) 0.2676(2) 0.0174(12) Uani 1 1 d . . . . .
C3 C 0.6369(3) 0.5473(5) 0.4104(2) 0.0224(13) Uani 1 1 d . . . . .
C19 C 0.3058(4) -0.0326(5) 0.4492(3) 0.0227(13) Uani 1 1 d . . . . .
C1 C 0.4443(3) 0.3291(6) 0.4096(3) 0.0240(13) Uani 1 1 d . . . . .
C2 C 0.5114(3) 0.3976(5) 0.3837(3) 0.0210(13) Uani 1 1 d . . . . .
O12 O 0.7300(4) -0.0420(6) 0.2913(3) 0.0791(17) Uani 1 1 d G . . . .
H12A H 0.703783 0.031809 0.273945 0.119 Uiso 1 1 d G U . . .
H12B H 0.730431 -0.036597 0.330123 0.119 Uiso 1 1 d G U . . .
C24 C 0.3840(4) -0.0063(6) 0.4897(3) 0.0318(14) Uani 1 1 d . . . . .
H24 H 0.424070 0.037830 0.474224 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6654(4) 0.6741(5) 0.4415(3) 0.0295(14) Uani 1 1 d . . . . .
H8 H 0.638812 0.712263 0.469648 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5837(4) 0.2270(6) 0.2406(3) 0.0313(15) Uani 1 1 d . . . . .
C7 C 0.7327(4) 0.7435(6) 0.4308(3) 0.0386(17) Uani 1 1 d . . . . .
H7 H 0.752254 0.827202 0.452512 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6773(4) 0.4915(6) 0.3683(3) 0.0374(16) Uani 1 1 d . . . . .
H4 H 0.660309 0.405484 0.347890 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5383(4) 0.3559(6) 0.2018(3) 0.0256(13) Uani 1 1 d . . . . .
C20 C 0.2453(4) -0.0982(6) 0.4717(3) 0.0396(16) Uani 1 1 d . . . . .
H20 H 0.191837 -0.116858 0.444772 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7712(4) 0.6903(6) 0.3883(3) 0.0415(17) Uani 1 1 d . . . . .
H6 H 0.816122 0.737845 0.380567 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4041(4) -0.0442(6) 0.5529(3) 0.0439(18) Uani 1 1 d . . . . .
H23 H 0.457410 -0.025053 0.580005 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5600(3) 0.5577(4) 0.1387(2) 0.0413(17) Uani 1 1 d G . . . .
C16 C 0.4884(3) 0.5454(5) 0.0869(3) 0.076(3) Uani 1 1 d G . . . .
H16 H 0.455876 0.463643 0.081706 0.091 Uiso 1 1 calc R U . . .
C15 C 0.4652(3) 0.6553(7) 0.0430(2) 0.100(3) Uani 1 1 d G . . . .
H15 H 0.417242 0.647040 0.008383 0.120 Uiso 1 1 calc R U . . .
C14 C 0.5138(5) 0.7775(6) 0.0508(3) 0.109(4) Uani 1 1 d G . . . .
H14 H 0.498263 0.850993 0.021422 0.131 Uiso 1 1 calc R U . . .
C13 C 0.5854(4) 0.7898(4) 0.1026(4) 0.114(4) Uani 1 1 d G . . . .
H13 H 0.617921 0.871551 0.107784 0.137 Uiso 1 1 calc R U . . .
C12 C 0.6086(3) 0.6799(6) 0.1465(3) 0.074(3) Uani 1 1 d G . . . .
H12 H 0.656557 0.688154 0.181108 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7425(4) 0.5657(8) 0.3575(3) 0.0492(18) Uani 1 1 d . . . . .
H5 H 0.768110 0.530368 0.328207 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4234(4) -0.2650(6) 0.3564(3) 0.0460(18) Uani 1 1 d . . . . .
H28A H 0.477014 -0.249900 0.387183 0.069 Uiso 1 1 calc R U . . .
H28B H 0.418135 -0.362726 0.343642 0.069 Uiso 1 1 calc R U . . .
H28C H 0.379620 -0.241000 0.374922 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2676(5) -0.1346(7) 0.5356(3) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.227931 -0.177605 0.551853 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3467(5) -0.1092(6) 0.5760(3) 0.0457(19) Uani 1 1 d . . . . .
H22 H 0.360480 -0.136336 0.618668 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2912(4) -0.1661(6) 0.1151(3) 0.057(2) Uani 1 1 d . . . . .
H26A H 0.344213 -0.206929 0.115654 0.085 Uiso 1 1 calc R U . . .
H26B H 0.249077 -0.195033 0.076938 0.085 Uiso 1 1 calc R U . . .
H26C H 0.275854 -0.197880 0.151779 0.085 Uiso 1 1 calc R U . . .
C25 C 0.3418(5) 0.0451(8) 0.0534(4) 0.082(3) Uani 1 1 d . . . . .
H25A H 0.361541 0.140721 0.053439 0.123 Uiso 1 1 calc R U . . .
H25B H 0.299367 0.026673 0.013838 0.123 Uiso 1 1 calc R U . . .
H25C H 0.387712 -0.019398 0.057987 0.123 Uiso 1 1 calc R U . . .
C27 C 0.5062(6) -0.2068(8) 0.2715(4) 0.090(3) Uani 1 1 d . . . . .
H27A H 0.514703 -0.146672 0.238565 0.135 Uiso 1 1 calc R U . . .
H27B H 0.501242 -0.303465 0.257113 0.135 Uiso 1 1 calc R U . . .
H27C H 0.553015 -0.198110 0.309200 0.135 Uiso 1 1 calc R U . . .
H1 H 0.559(3) 0.496(5) 0.454(2) 0.007(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Tb01 O9 2.497(3) 2 ?
Tb01 O1 2.450(3) . ?
Tb01 O2 2.493(3) . ?
Tb01 O8 2.504(3) 2 ?
Tb01 O7 2.454(3) . ?
Tb01 O4 2.416(4) . ?
Tb01 O10 2.380(3) . ?
Tb01 O11 2.436(3) . ?
Tb01 O5 2.532(3) . ?
S2 O11 1.495(4) . ?
S2 C28 1.771(6) . ?
S2 C27 1.737(7) . ?
S1 O10 1.511(4) . ?
S1 C26 1.784(6) . ?
S1 C25 1.741(7) . ?
O9 C17 1.244(6) . ?
O1 C1 1.254(6) . ?
O2 C2 1.233(6) . ?
O8 C18 1.244(5) . ?
O7 C17 1.239(6) . ?
O4 C9 1.257(6) . ?
N3 H3 0.8600 . ?
N3 C18 1.318(6) . ?
N3 C19 1.429(6) . ?
O5 C10 1.221(6) . ?
N1 C3 1.413(7) . ?
N1 C2 1.325(7) . ?
N1 H1 0.74(4) . ?
O3 C1 1.228(6) . ?
O6 C9 1.222(7) . ?
N2 H2 0.8600 . ?
N2 C10 1.327(7) . ?
N2 C11 1.411(6) . ?
C18 C17 1.555(7) . ?
C3 C8 1.390(7) . ?
C3 C4 1.393(7) . ?
C19 C24 1.367(7) . ?
C19 C20 1.391(7) . ?
C1 C2 1.535(7) . ?
O12 H12A 0.8502 . ?
O12 H12B 0.8500 . ?
C24 H24 0.9300 . ?
C24 C23 1.374(8) . ?
C8 H8 0.9300 . ?
C8 C7 1.378(8) . ?
C9 C10 1.548(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.370(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.370(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.353(8) . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.376(9) . ?
C22 H22 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Tb01 O8 63.77(11) 2 2 ?
O9 Tb01 O5 84.29(11) 2 . ?
O1 Tb01 O9 70.55(11) . 2 ?
O1 Tb01 O2 64.47(11) . . ?
O1 Tb01 O8 128.91(11) . 2 ?
O1 Tb01 O7 75.11(11) . . ?
O1 Tb01 O5 131.74(11) . . ?
O2 Tb01 O9 73.27(11) . 2 ?
O2 Tb01 O8 118.94(11) . 2 ?
O2 Tb01 O5 69.17(12) . . ?
O8 Tb01 O5 65.46(11) 2 . ?
O7 Tb01 O9 81.70(11) . 2 ?
O7 Tb01 O2 137.50(11) . . ?
O7 Tb01 O8 76.86(11) . 2 ?
O7 Tb01 O5 142.20(11) . . ?
O4 Tb01 O9 136.82(12) . 2 ?
O4 Tb01 O1 107.44(12) . . ?
O4 Tb01 O2 67.99(12) . . ?
O4 Tb01 O8 121.14(12) . 2 ?
O4 Tb01 O7 140.90(12) . . ?
O4 Tb01 O11 71.16(12) . . ?
O4 Tb01 O5 64.86(12) . . ?
O10 Tb01 O9 134.26(12) . 2 ?
O10 Tb01 O1 140.52(12) . . ?
O10 Tb01 O2 141.94(12) . . ?
O10 Tb01 O8 71.55(11) . 2 ?
O10 Tb01 O7 79.17(12) . . ?
O10 Tb01 O4 75.54(13) . . ?
O10 Tb01 O11 74.82(12) . . ?
O10 Tb01 O5 86.07(12) . . ?
O11 Tb01 O9 137.20(11) . 2 ?
O11 Tb01 O1 69.55(11) . . ?
O11 Tb01 O2 102.40(11) . . ?
O11 Tb01 O8 138.62(11) . 2 ?
O11 Tb01 O7 73.74(11) . . ?
O11 Tb01 O5 135.17(12) . . ?
O11 S2 C28 105.8(3) . . ?
O11 S2 C27 106.5(3) . . ?
C27 S2 C28 99.4(3) . . ?
O10 S1 C26 103.4(3) . . ?
O10 S1 C25 105.2(3) . . ?
C25 S1 C26 98.9(3) . . ?
C17 O9 Tb01 123.8(3) . 2_545 ?
C1 O1 Tb01 122.6(3) . . ?
C2 O2 Tb01 119.3(3) . . ?
C18 O8 Tb01 120.4(3) . 2_545 ?
C17 O7 Tb01 144.4(3) . . ?
C9 O4 Tb01 122.2(3) . . ?
C18 N3 H3 116.9 . . ?
C18 N3 C19 126.1(4) . . ?
C19 N3 H3 116.9 . . ?
S1 O10 Tb01 134.6(2) . . ?
S2 O11 Tb01 132.0(2) . . ?
C10 O5 Tb01 115.5(3) . . ?
C3 N1 H1 118(4) . . ?
C2 N1 C3 126.8(5) . . ?
C2 N1 H1 115(4) . . ?
C10 N2 H2 116.9 . . ?
C10 N2 C11 126.1(5) . . ?
C11 N2 H2 116.9 . . ?
O8 C18 N3 124.6(4) . . ?
O8 C18 C17 118.4(4) . . ?
N3 C18 C17 117.0(4) . . ?
O9 C17 C18 113.2(4) . . ?
O7 C17 O9 128.0(5) . . ?
O7 C17 C18 118.7(5) . . ?
C8 C3 N1 118.7(5) . . ?
C8 C3 C4 119.2(5) . . ?
C4 C3 N1 122.1(5) . . ?
C24 C19 N3 119.4(5) . . ?
C24 C19 C20 120.2(5) . . ?
C20 C19 N3 120.3(5) . . ?
O1 C1 C2 113.5(5) . . ?
O3 C1 O1 128.5(5) . . ?
O3 C1 C2 117.9(5) . . ?
O2 C2 N1 123.8(5) . . ?
O2 C2 C1 118.8(5) . . ?
N1 C2 C1 117.4(5) . . ?
H12A O12 H12B 104.5 . . ?
C19 C24 H24 119.6 . . ?
C19 C24 C23 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C3 C8 H8 119.9 . . ?
C7 C8 C3 120.2(6) . . ?
C7 C8 H8 119.9 . . ?
O4 C9 C10 113.1(5) . . ?
O6 C9 O4 129.0(6) . . ?
O6 C9 C10 117.9(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.5(6) . . ?
C6 C7 H7 119.8 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
O5 C10 N2 124.8(5) . . ?
O5 C10 C9 120.1(5) . . ?
N2 C10 C9 115.1(5) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 C19 117.5(6) . . ?
C21 C20 H20 121.2 . . ?
C7 C6 H6 120.5 . . ?
C7 C6 C5 119.0(6) . . ?
C5 C6 H6 120.5 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.8 . . ?
C16 C11 N2 120.2(4) . . ?
C16 C11 C12 120.0 . . ?
C12 C11 N2 119.6(4) . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.3(6) . . ?
C6 C5 H5 118.9 . . ?
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 . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.0(6) . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 119.2(6) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
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 . . ?
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 . . ?

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 O1 0.86 2.11 2.934(5) 159.1 . yes
N2 H2 O6 0.86 2.30 2.685(6) 107.0 . yes
N2 H2 O12 0.86 2.11 2.930(7) 159.3 2_655 yes
C8 H8 O3 0.93 2.38 3.142(7) 139.1 3_666 yes
C28 H28B O9 0.96 2.53 3.374(7) 147.3 2_545 yes
N1 H1 O3 0.74(4) 2.26(5) 2.946(7) 155(5) 3_666 yes
N1 H1 O3 0.74(4) 2.38(5) 2.728(6) 111(4) . 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
Tb01 O9 C17 O7 178.7(4) 2_545 . . . ?
Tb01 O9 C17 C18 -2.6(6) 2_545 . . . ?
Tb01 O1 C1 O3 167.1(5) . . . . ?
Tb01 O1 C1 C2 -13.5(6) . . . . ?
Tb01 O2 C2 N1 179.5(4) . . . . ?
Tb01 O2 C2 C1 0.0(6) . . . . ?
Tb01 O8 C18 N3 172.2(4) 2_545 . . . ?
Tb01 O8 C18 C17 -6.9(6) 2_545 . . . ?
Tb01 O7 C17 O9 -102.3(7) . . . . ?
Tb01 O7 C17 C18 79.1(7) . . . . ?
Tb01 O4 C9 O6 164.0(5) . . . . ?
Tb01 O4 C9 C10 -17.3(6) . . . . ?
Tb01 O5 C10 N2 -166.0(4) . . . . ?
Tb01 O5 C10 C9 15.1(6) . . . . ?
O1 C1 C2 O2 8.7(7) . . . . ?
O1 C1 C2 N1 -170.9(5) . . . . ?
O8 C18 C17 O9 6.3(6) . . . . ?
O8 C18 C17 O7 -174.9(4) . . . . ?
O4 C9 C10 O5 0.2(7) . . . . ?
O4 C9 C10 N2 -178.7(5) . . . . ?
N3 C18 C17 O9 -172.9(4) . . . . ?
N3 C18 C17 O7 5.9(7) . . . . ?
N3 C19 C24 C23 178.8(5) . . . . ?
N3 C19 C20 C21 -178.6(5) . . . . ?
N1 C3 C8 C7 178.6(5) . . . . ?
N1 C3 C4 C5 179.6(6) . . . . ?
O3 C1 C2 O2 -171.9(5) . . . . ?
O3 C1 C2 N1 8.6(7) . . . . ?
O6 C9 C10 O5 179.1(5) . . . . ?
O6 C9 C10 N2 0.1(8) . . . . ?
N2 C11 C16 C15 -175.4(4) . . . . ?
N2 C11 C12 C13 175.5(4) . . . . ?
C18 N3 C19 C24 143.0(5) . . . . ?
C18 N3 C19 C20 -38.3(7) . . . . ?
C3 N1 C2 O2 -1.0(9) . . . . ?
C3 N1 C2 C1 178.5(5) . . . . ?
C3 C8 C7 C6 1.5(9) . . . . ?
C3 C4 C5 C6 2.4(10) . . . . ?
C19 N3 C18 O8 -1.3(8) . . . . ?
C19 N3 C18 C17 177.8(4) . . . . ?
C19 C24 C23 C22 0.4(9) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C2 N1 C3 C8 148.8(5) . . . . ?
C2 N1 C3 C4 -32.6(8) . . . . ?
C24 C19 C20 C21 0.0(8) . . . . ?
C24 C23 C22 C21 -1.1(9) . . . . ?
C8 C3 C4 C5 -1.8(9) . . . . ?
C8 C7 C6 C5 -1.0(9) . . . . ?
C7 C6 C5 C4 -0.9(10) . . . . ?
C4 C3 C8 C7 0.0(8) . . . . ?
C10 N2 C11 C16 -40.1(7) . . . . ?
C10 N2 C11 C12 144.5(5) . . . . ?
C20 C19 C24 C23 0.2(8) . . . . ?
C20 C21 C22 C23 1.3(10) . . . . ?
C11 N2 C10 O5 -6.5(9) . . . . ?
C11 N2 C10 C9 172.3(5) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C28 S2 O11 Tb01 -162.8(3) . . . . ?
C26 S1 O10 Tb01 -138.6(3) . . . . ?
C25 S1 O10 Tb01 118.2(4) . . . . ?
C27 S2 O11 Tb01 92.1(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.032 0.380 0.598 15.9 0.2 ?
2 -0.032 0.620 0.402 15.9 0.0 ?
3 0.468 0.880 0.902 15.9 0.0 ?
4 0.532 0.120 0.098 15.9 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_preparation       'Magnetic properties'
