data_001
_audit_creation_date               2018-12-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C8 H11 Eu O11 S'
_chemical_formula_sum              'C8 H11 Eu O11 S'
_chemical_formula_weight           467.19
_chemical_absolute_configuration   ?
_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'
 '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        'orthorhombic'
_space_group_IT_number             33
_space_group_name_H-M_alt          'P n 21 a'
_space_group_name_Hall             'P -2ac -2n'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 'x+1/2, y, -z+1/2'
 '-x+1/2, y+1/2, z+1/2'

_cell_length_a                     7.1753(14)
_cell_length_b                     10.353(2)
_cell_length_c                     16.497(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1225.5(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      3551
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        27.8944
_cell_measurement_theta_min        1.9670
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.349
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      2.532
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         stick
_exptl_crystal_F_000               904
_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    0.0379
_diffrn_reflns_av_unetI/netI       0.0409
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              9806
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          24.993
_diffrn_reflns_theta_max           24.993
_diffrn_reflns_theta_min           2.322
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device_type    'Bruker P4'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    'graphite'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.881
_reflns_Friedel_fraction_full      0.991
_reflns_Friedel_fraction_max       0.991
_reflns_number_gt                  2052
_reflns_number_total               2146
_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         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'XS (Sheldrick, 2008)'
_refine_diff_density_max           1.949
_refine_diff_density_min           -2.004
_refine_diff_density_rms           0.455
_refine_ls_abs_structure_details
;
 Flack x determined using 879 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.012(8)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.282
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       180
_refine_ls_number_reflns           2146
_refine_ls_number_restraints       71
_refine_ls_R_factor_all            0.0275
_refine_ls_R_factor_gt             0.0241
_refine_ls_restrained_S_all        1.266
_refine_ls_shift/su_max            0.010
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0598P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0649
_refine_ls_wR_factor_ref           0.1024
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 HA-O
 0.85 with sigma of 0.02
 O-HB
 0.85 with sigma of 0.02
 HA-HB
 1.25 with sigma of 0.02
 H4AA_$1-H0AB_$1
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6: within 3.8A with sigma of 0.005 and sigma for terminal atoms of 0.005
O4: within 3.8A with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C0AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O0AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C1AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4.a Riding coordinates:
 O(HA,HB), O4(H4A,H4B)
4.b Rotating group:
 O0AA(H0AA,H0AB), O4AA(H4AA,H4AB)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C1A(H1A), C4(H4)
4.d Fitted hexagon refined as free rotating group:
 C2(C1AA,C1A,C1,C4,C3)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       direct
_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 0.10876(6) 0.76504(12) 0.41801(3) 0.0056(2) Uani 1 1 d . . . . .
 S3 S 0.0960(4) 0.9915(3) 0.86571(18) 0.0073(6) Uani 1 1 d . . . . .
 C2 C 0.1211(10) 0.8523(5) 0.7267(4) 0.011(3) Uani 1 1 d . U . . .
 H2 H 0.092385 0.929326 0.700505 0.013 Uiso 1 1 calc R . . . .
 C1AA C 0.1360(10) 0.8493(5) 0.8107(4) 0.007(2) Uani 1 1 d G U . . .
 C1A C 0.1790(11) 0.7343(7) 0.8499(3) 0.008(3) Uani 1 1 d G . . . .
 H1A H 0.188947 0.732251 0.906106 0.009 Uiso 1 1 calc R . . . .
 C1 C 0.2071(10) 0.6222(5) 0.8051(4) 0.005(2) Uani 1 1 d G U . . .
 C4 C 0.1922(10) 0.6253(6) 0.7211(4) 0.010(2) Uani 1 1 d G U . . .
 H4 H 0.211046 0.550310 0.691158 0.012 Uiso 1 1 calc R . . . .
 C3 C 0.1493(11) 0.7403(7) 0.6819(3) 0.012(3) Uani 1 1 d G . . . .
 O8 O 0.0574(12) 0.9549(8) 0.9486(5) 0.0120(18) Uani 1 1 d . U . . .
 O10 O 0.2913(13) 0.4935(9) 0.9192(4) 0.012(2) Uani 1 1 d . . . . .
 O0AA O -0.1664(12) 0.6375(10) 0.4474(5) 0.0139(18) Uani 1 1 d . U . . .
 H0AA H -0.145653 0.550507 0.440344 0.021 Uiso 1 1 d GR . . . .
 H0AB H -0.262673 0.651464 0.411203 0.021 Uiso 1 1 d DGR . . . .
 O1AA O 0.0827(13) 0.8480(10) 0.5570(6) 0.016(2) Uani 1 1 d . . . . .
 C17 C 0.2490(17) 0.4941(13) 0.8447(7) 0.011(3) Uani 1 1 d . . . . .
 O3AA O 0.2501(13) 0.3948(8) 0.8050(4) 0.0136(19) Uani 1 1 d . . . . .
 O O 0.4459(11) 0.7751(11) 0.4497(5) 0.0150(17) Uani 1 1 d D . . . .
 HA H 0.438206 0.826928 0.489653 0.022 Uiso 1 1 d DR . . . .
 HB H 0.482326 0.711808 0.477543 0.022 Uiso 1 1 d DR . . . .
 C0AA C 0.1340(15) 0.7443(15) 0.5906(6) 0.007(3) Uani 1 1 d . U . . .
 O4AA O -0.0547(12) 0.7209(8) 0.2923(5) 0.0114(17) Uani 1 1 d . . . . .
 H4AA H -0.175172 0.704568 0.301286 0.017 Uiso 1 1 d DGR . . . .
 H4AB H -0.015071 0.647599 0.269328 0.017 Uiso 1 1 d GR . . . .
 O1 O -0.0620(12) 1.0536(8) 0.8276(5) 0.0106(17) Uani 1 1 d . U . . .
 O3 O 0.2622(12) 1.0703(9) 0.8583(5) 0.0093(19) Uani 1 1 d . U . . .
 O4 O -0.1642(14) 0.8998(9) 0.4113(5) 0.0109(19) Uani 1 1 d . U . . .
 H4A H -0.262656 0.858071 0.430324 0.016 Uiso 1 1 d R . . . .
 H4B H -0.146646 0.935991 0.457474 0.016 Uiso 1 1 d R . . . .
 O6 O 0.1693(12) 0.6477(9) 0.5489(5) 0.0127(19) Uani 1 1 d . U . A 1


_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 O10 2.472(10) 4_554 ?
 Eu1 O0AA 2.424(9) . ?
 Eu1 O1AA 2.456(10) . ?
 Eu1 C17 2.852(13) 4_554 ?
 Eu1 O3AA 2.512(8) 4_554 ?
 Eu1 O 2.477(8) . ?
 Eu1 C0AA 2.860(11) . ?
 Eu1 O4AA 2.426(8) . ?
 Eu1 O3 2.428(9) 4_544 ?
 Eu1 O4 2.407(10) . ?
 Eu1 O6 2.515(9) . ?
 S3 C1AA 1.753(6) . ?
 S3 O8 1.446(9) . ?
 S3 O1 1.447(9) . ?
 S3 O3 1.449(10) . ?
 C2 C1AA 1.3900 . ?
 C2 C3 1.3900 . ?
 C1AA C1A 1.3900 . ?
 C1A C1 1.3900 . ?
 C1 C4 1.3900 . ?
 C1 C17 1.508(14) . ?
 C4 C3 1.3900 . ?
 C3 C0AA 1.512(11) . ?
 O10 C17 1.266(13) . ?
 O1AA C0AA 1.263(18) . ?
 C17 O3AA 1.220(15) . ?
 C0AA O6 1.240(17) . ?

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 Eu1 C17 26.3(3) 4_554 4_554 ?
 O10 Eu1 O3AA 51.5(2) 4_554 4_554 ?
 O10 Eu1 O 71.0(4) 4_554 . ?
 O10 Eu1 C0AA 92.6(3) 4_554 . ?
 O10 Eu1 O6 113.9(3) 4_554 . ?
 O0AA Eu1 O10 139.1(3) . 4_554 ?
 O0AA Eu1 O1AA 86.7(3) . . ?
 O0AA Eu1 C17 146.0(3) . 4_554 ?
 O0AA Eu1 O3AA 140.2(3) . 4_554 ?
 O0AA Eu1 O 140.9(3) . . ?
 O0AA Eu1 C0AA 79.1(3) . . ?
 O0AA Eu1 O4AA 71.0(3) . . ?
 O0AA Eu1 O3 86.5(3) . 4_544 ?
 O0AA Eu1 O6 72.9(3) . . ?
 O1AA Eu1 O10 71.3(3) . 4_554 ?
 O1AA Eu1 C17 97.6(3) . 4_554 ?
 O1AA Eu1 O3AA 122.5(3) . 4_554 ?
 O1AA Eu1 O 82.1(3) . . ?
 O1AA Eu1 C0AA 26.1(4) . . ?
 O1AA Eu1 O6 51.7(3) . . ?
 C17 Eu1 C0AA 117.5(4) 4_554 . ?
 O3AA Eu1 C17 25.3(3) 4_554 4_554 ?
 O3AA Eu1 C0AA 138.9(3) 4_554 . ?
 O3AA Eu1 O6 145.7(3) 4_554 . ?
 O Eu1 C17 72.8(3) . 4_554 ?
 O Eu1 O3AA 75.0(3) . 4_554 ?
 O Eu1 C0AA 74.4(3) . . ?
 O Eu1 O6 70.7(3) . . ?
 O4AA Eu1 O10 109.1(3) . 4_554 ?
 O4AA Eu1 O1AA 145.8(3) . . ?
 O4AA Eu1 C17 88.1(3) . 4_554 ?
 O4AA Eu1 O3AA 70.2(3) . 4_554 ?
 O4AA Eu1 O 131.4(3) . . ?
 O4AA Eu1 C0AA 150.1(3) . . ?
 O4AA Eu1 O3 71.4(3) . 4_544 ?
 O4AA Eu1 O6 136.6(3) . . ?
 O3 Eu1 O10 133.4(3) 4_544 4_554 ?
 O3 Eu1 O1AA 134.3(3) 4_544 . ?
 O3 Eu1 C17 112.5(3) 4_544 4_554 ?
 O3 Eu1 O3AA 89.4(3) 4_544 4_554 ?
 O3 Eu1 O 75.4(3) 4_544 . ?
 O3 Eu1 C0AA 108.5(3) 4_544 . ?
 O3 Eu1 O6 83.2(3) 4_544 . ?
 O4 Eu1 O10 71.4(3) . 4_554 ?
 O4 Eu1 O0AA 70.3(3) . . ?
 O4 Eu1 O1AA 77.2(3) . . ?
 O4 Eu1 C17 77.9(3) . 4_554 ?
 O4 Eu1 O3AA 89.1(3) . 4_554 ?
 O4 Eu1 O 141.2(4) . . ?
 O4 Eu1 C0AA 98.1(3) . . ?
 O4 Eu1 O4AA 71.1(3) . . ?
 O4 Eu1 O3 140.6(3) . 4_544 ?
 O4 Eu1 O6 117.4(3) . . ?
 O6 Eu1 C17 134.8(3) . 4_554 ?
 O6 Eu1 C0AA 25.7(4) . . ?
 O8 S3 C1AA 107.5(5) . . ?
 O8 S3 O1 112.2(5) . . ?
 O8 S3 O3 112.6(5) . . ?
 O1 S3 C1AA 106.0(4) . . ?
 O1 S3 O3 111.0(5) . . ?
 O3 S3 C1AA 107.1(5) . . ?
 C1AA C2 C3 120.0 . . ?
 C2 C1AA S3 119.0(4) . . ?
 C1A C1AA S3 121.0(4) . . ?
 C1A C1AA C2 120.0 . . ?
 C1AA C1A C1 120.0 . . ?
 C1A C1 C4 120.0 . . ?
 C1A C1 C17 122.2(6) . . ?
 C4 C1 C17 117.8(6) . . ?
 C3 C4 C1 120.0 . . ?
 C2 C3 C0AA 119.8(7) . . ?
 C4 C3 C2 120.0 . . ?
 C4 C3 C0AA 120.2(7) . . ?
 C17 O10 Eu1 93.8(8) . 4_545 ?
 C0AA O1AA Eu1 95.1(8) . . ?
 C1 C17 Eu1 170.5(7) . 4_545 ?
 O10 C17 Eu1 59.9(7) . 4_545 ?
 O10 C17 C1 118.2(10) . . ?
 O3AA C17 Eu1 61.6(6) . 4_545 ?
 O3AA C17 C1 120.7(9) . . ?
 O3AA C17 O10 121.1(12) . . ?
 C17 O3AA Eu1 93.1(7) . 4_545 ?
 C3 C0AA Eu1 177.2(9) . . ?
 O1AA C0AA Eu1 58.8(6) . . ?
 O1AA C0AA C3 118.8(12) . . ?
 O6 C0AA Eu1 61.4(6) . . ?
 O6 C0AA C3 121.1(11) . . ?
 O6 C0AA O1AA 120.1(11) . . ?
 S3 O3 Eu1 138.3(5) . 4 ?
 C0AA O6 Eu1 92.9(7) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
data_p181221b2
_audit_creation_date               2018-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C8 H11 Eu O11 S'
_chemical_formula_sum              'C8 H11 Eu O11 S'
_chemical_formula_weight           467.19
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Eu C O S'
_chemical_oxdiff_usercomment       CXJ-2
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 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'
 '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        'orthorhombic'
_space_group_IT_number             33
_space_group_name_H-M_alt          'P n a 21'
_space_group_name_Hall             'P 2c -2n'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-x+1/2, y+1/2, z+1/2'
 'x+1/2, -y+1/2, z'

_cell_length_a                     7.14380(14)
_cell_length_b                     16.4808(3)
_cell_length_c                     10.3419(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1217.62(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      5437
_cell_measurement_temperature      119.9(2)
_cell_measurement_theta_max        28.8830
_cell_measurement_theta_min        3.7810
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.384
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.45940
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      2.549
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         stick
_exptl_crystal_F_000               904
_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    0.0317
_diffrn_reflns_av_unetI/netI       0.0277
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         6
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         -11
_diffrn_reflns_number              7098
_diffrn_reflns_point_group_measured_fraction_full  0.946
_diffrn_reflns_point_group_measured_fraction_max  0.946
_diffrn_reflns_theta_full          24.990
_diffrn_reflns_theta_max           24.990
_diffrn_reflns_theta_min           3.108
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        119.9(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.2116
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -3.00  83.00   1.00   12.50    --   18.47  57.00  90.00   86
  2  ω    -11.00  43.00   1.00   12.50    --   18.47  77.00-180.00   54
  3  ω     15.00  60.00   1.00   12.50    --   18.47 -99.00 -30.00   45
  4  ω    -47.00  31.00   1.00   12.50    --   18.47 -57.00-150.00   78
  5  ω    -55.00  46.00   1.00   12.50    --   18.47 -19.00 -90.00  101
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0536878000
_diffrn_orient_matrix_UB_12        -0.0150170000
_diffrn_orient_matrix_UB_13        0.0526354000
_diffrn_orient_matrix_UB_21        0.0753014000
_diffrn_orient_matrix_UB_22        0.0254371000
_diffrn_orient_matrix_UB_23        -0.0181652000
_diffrn_orient_matrix_UB_31        -0.0358513000
_diffrn_orient_matrix_UB_32        0.0312636000
_diffrn_orient_matrix_UB_33        0.0402370000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.786
_reflns_Friedel_fraction_full      0.887
_reflns_Friedel_fraction_max       0.887
_reflns_number_gt                  1982
_reflns_number_total               2031
_reflns_odcompleteness_completeness  99.66
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       26.32
_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         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'XS (Sheldrick, 2008)'
_refine_diff_density_max           0.530
_refine_diff_density_min           -0.954
_refine_diff_density_rms           0.106
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack     -0.02(2)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.051
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       194
_refine_ls_number_reflns           2031
_refine_ls_number_restraints       2
_refine_ls_R_factor_all            0.0298
_refine_ls_R_factor_gt             0.0292
_refine_ls_restrained_S_all        1.050
_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)+(0.0604P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0761
_refine_ls_wR_factor_ref           0.0773
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H7A-H12A_$1
 2.1 with sigma of 0.01
3.a Rotating group:
 O6(H6A,H6B), O7(H7A,H7B), O12(H12A,H12B), O22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C0AA(H0AA)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       direct
_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 -0.10845(4) -0.08200(2) -0.77039(10) 0.01180(18) Uani 1 1 d . . . . .
 S4 S -0.4051(2) -0.13460(12) -0.4975(2) 0.0130(4) Uani 1 1 d . . . . .
 O2 O -0.4419(9) -0.0512(3) -0.4614(6) 0.0191(13) Uani 1 1 d . . . . .
 O4 O -0.0840(9) 0.0566(4) -0.8525(7) 0.0179(14) Uani 1 1 d . . . . .
 O5 O -0.1699(9) 0.0487(4) -0.6510(6) 0.0174(13) Uani 1 1 d . . . . .
 O6 O 0.1660(9) -0.0533(4) -0.6422(7) 0.0192(13) Uani 1 1 d . . . . .
 H6A H 0.179051 -0.089760 -0.583440 0.029 Uiso 1 1 d GR . . . .
 H6B H 0.149990 -0.009120 -0.599419 0.029 Uiso 1 1 d GR . . . .
 O7 O 0.1676(11) -0.0891(3) -0.9027(8) 0.0173(15) Uani 1 1 d . . . . .
 H7A H 0.270796 -0.090352 -0.854996 0.026 Uiso 1 1 d DGR . . . .
 H7B H 0.181934 -0.043993 -0.948439 0.026 Uiso 1 1 d GR . . . .
 O8 O -0.2369(8) -0.1411(4) -0.5758(6) 0.0172(14) Uani 1 1 d . . . . .
 O9 O -0.2085(9) -0.0809(2) -0.9988(7) 0.0148(14) Uani 1 1 d . . . . .
 C11 C -0.2513(11) -0.1550(4) -1.0010(9) 0.0143(18) Uani 1 1 d . . . . .
 O12 O -0.4468(7) -0.0495(3) -0.7800(8) 0.0209(13) Uani 1 1 d . . . . .
 H12A H -0.492850 -0.014460 -0.857192 0.031 Uiso 1 1 d DGR . . . .
 H12B H -0.498690 -0.012331 -0.707752 0.031 Uiso 1 1 d GR . . . .
 C15 C -0.3199(10) -0.1500(4) -1.2398(8) 0.0120(18) Uani 1 1 d . . . . .
 H15 H -0.306150 -0.093873 -1.238146 0.014 Uiso 1 1 calc R . . . .
 C16 C -0.2956(12) -0.1952(5) -1.1285(9) 0.0136(17) Uani 1 1 d . . . . .
 C17 C -0.3804(10) -0.2731(6) -1.3582(11) 0.0147(19) Uani 1 1 d . . . . .
 H17 H -0.410436 -0.299010 -1.435315 0.018 Uiso 1 1 calc R . . . .
 C19 C -0.3646(11) -0.1892(5) -1.3535(9) 0.0111(18) Uani 1 1 d . . . . .
 O20 O -0.5643(8) -0.1724(3) -0.5601(6) 0.0162(12) Uani 1 1 d . . . . .
 O22 O 0.0568(8) -0.2065(3) -0.7242(6) 0.0151(12) Uani 1 1 d . . . . .
 H22A H 0.096747 -0.229849 -0.796105 0.023 Uiso 1 1 d GR . . . .
 H22B H -0.019707 -0.243347 -0.691281 0.023 Uiso 1 1 d GR . . . .
 C23 C -0.3503(10) -0.3183(5) -1.2451(8) 0.0110(18) Uani 1 1 d . . . . .
 O25 O -0.2511(8) -0.1955(3) -0.8988(6) 0.0170(12) Uani 1 1 d . . . . .
 C0AA C -0.3086(11) -0.2793(5) -1.1308(9) 0.0141(16) Uani 1 1 d . . . . .
 H0AA H -0.289252 -0.309174 -1.055660 0.017 Uiso 1 1 calc R . . . .
 C1 C -0.1331(12) 0.0904(5) -0.7497(16) 0.012(3) Uani 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 2.444(7) . ?
 Eu1 O5 2.522(6) . ?
 Eu1 O6 2.413(6) . ?
 Eu1 O7 2.403(8) . ?
 Eu1 O8 2.417(7) . ?
 Eu1 O9 2.468(7) . ?
 Eu1 C11 2.860(9) . ?
 Eu1 O12 2.478(5) . ?
 Eu1 O22 2.415(5) . ?
 Eu1 O25 2.510(5) . ?
 Eu1 C1 2.855(8) . ?
 S4 O2 1.449(6) . ?
 S4 O8 1.453(7) . ?
 S4 C19 1.764(9) 1_556 ?
 S4 O20 1.449(6) . ?
 O4 C1 1.250(16) . ?
 O5 C1 1.258(16) . ?
 O9 C11 1.259(9) . ?
 C11 C16 1.509(12) . ?
 C11 O25 1.250(10) . ?
 C15 C16 1.383(12) . ?
 C15 C19 1.379(12) . ?
 C16 C0AA 1.390(11) . ?
 C17 C19 1.387(13) . ?
 C17 C23 1.403(13) . ?
 C23 C0AA 1.378(12) . ?
 C23 C1 1.511(11) 3_444 ?

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 O5 52.0(2) . . ?
 O4 Eu1 O9 71.42(19) . . ?
 O4 Eu1 C11 97.4(2) . . ?
 O4 Eu1 O12 81.58(19) . . ?
 O4 Eu1 O25 122.8(2) . . ?
 O4 Eu1 C1 25.8(4) . . ?
 O5 Eu1 C11 134.9(2) . . ?
 O5 Eu1 C1 26.1(3) . . ?
 O6 Eu1 O4 87.1(2) . . ?
 O6 Eu1 O5 72.8(2) . . ?
 O6 Eu1 O8 86.0(2) . . ?
 O6 Eu1 O9 139.4(2) . . ?
 O6 Eu1 C11 146.1(2) . . ?
 O6 Eu1 O12 140.5(2) . . ?
 O6 Eu1 O22 70.2(2) . . ?
 O6 Eu1 O25 140.0(2) . . ?
 O6 Eu1 C1 79.3(3) . . ?
 O7 Eu1 O4 77.8(2) . . ?
 O7 Eu1 O5 117.58(19) . . ?
 O7 Eu1 O6 69.8(2) . . ?
 O7 Eu1 O8 140.0(2) . . ?
 O7 Eu1 O9 72.1(2) . . ?
 O7 Eu1 C11 78.3(2) . . ?
 O7 Eu1 O12 142.0(3) . . ?
 O7 Eu1 O22 70.8(2) . . ?
 O7 Eu1 O25 89.8(2) . . ?
 O7 Eu1 C1 98.1(3) . . ?
 O8 Eu1 O4 133.9(2) . . ?
 O8 Eu1 O5 82.6(2) . . ?
 O8 Eu1 O9 133.6(2) . . ?
 O8 Eu1 C11 112.9(2) . . ?
 O8 Eu1 O12 75.5(2) . . ?
 O8 Eu1 O25 89.2(2) . . ?
 O8 Eu1 C1 108.4(3) . . ?
 O9 Eu1 O5 114.35(18) . . ?
 O9 Eu1 C11 26.03(19) . . ?
 O9 Eu1 O12 71.2(2) . . ?
 O9 Eu1 O25 51.77(17) . . ?
 O9 Eu1 C1 92.7(3) . . ?
 O12 Eu1 O5 70.4(2) . . ?
 O12 Eu1 C11 73.1(2) . . ?
 O12 Eu1 O25 75.2(2) . . ?
 O12 Eu1 C1 74.2(2) . . ?
 O22 Eu1 O4 145.9(2) . . ?
 O22 Eu1 O5 135.6(2) . . ?
 O22 Eu1 O8 71.2(2) . . ?
 O22 Eu1 O9 109.69(18) . . ?
 O22 Eu1 C11 89.0(2) . . ?
 O22 Eu1 O12 131.96(19) . . ?
 O22 Eu1 O25 70.73(19) . . ?
 O22 Eu1 C1 149.4(3) . . ?
 O25 Eu1 O5 145.60(19) . . ?
 O25 Eu1 C11 25.9(2) . . ?
 O25 Eu1 C1 139.1(3) . . ?
 C1 Eu1 C11 117.3(4) . . ?
 O2 S4 O8 111.3(4) . . ?
 O2 S4 C19 107.2(4) . 1_556 ?
 O2 S4 O20 112.3(4) . . ?
 O8 S4 C19 107.3(4) . 1_556 ?
 O20 S4 O8 111.6(4) . . ?
 O20 S4 C19 106.6(4) . 1_556 ?
 C1 O4 Eu1 95.8(7) . . ?
 C1 O5 Eu1 91.9(5) . . ?
 S4 O8 Eu1 138.4(4) . . ?
 C11 O9 Eu1 94.7(5) . . ?
 O9 C11 Eu1 59.3(5) . . ?
 O9 C11 C16 119.5(8) . . ?
 C16 C11 Eu1 171.2(5) . . ?
 O25 C11 Eu1 61.2(4) . . ?
 O25 C11 O9 120.1(8) . . ?
 O25 C11 C16 120.3(7) . . ?
 C19 C15 C16 119.1(7) . . ?
 C15 C16 C11 121.2(7) . . ?
 C15 C16 C0AA 121.0(8) . . ?
 C0AA C16 C11 117.8(8) . . ?
 C19 C17 C23 119.1(9) . . ?
 C15 C19 S4 121.2(6) . 1_554 ?
 C15 C19 C17 121.1(8) . . ?
 C17 C19 S4 117.7(7) . 1_554 ?
 C17 C23 C1 119.4(10) . 3_444 ?
 C0AA C23 C17 120.1(8) . . ?
 C0AA C23 C1 120.5(9) . 3_444 ?
 C11 O25 Eu1 92.9(5) . . ?
 C23 C0AA C16 119.6(8) . . ?
 O4 C1 Eu1 58.4(5) . . ?
 O4 C1 O5 120.4(8) . . ?
 O4 C1 C23 119.5(12) . 3_455 ?
 O5 C1 Eu1 62.0(4) . . ?
 O5 C1 C23 120.1(10) . 3_455 ?
 C23 C1 Eu1 177.4(10) 3_455 . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.296
_oxdiff_exptl_absorpt_empirical_full_min  0.678

