# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a-sr_sq
_database_code_depnum_ccdc_archive 'CCDC 1858064'
_audit_update_record             
;
2018-07-30 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C32 H20 Eu4 O40 S4), H1.33 O0.33'
_chemical_formula_sum            'C8 H6.33 Eu O10.33 S'
_chemical_formula_weight         451.82
_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           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.1181(18)
_cell_length_b                   8.8477(8)
_cell_length_c                   18.8039(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3846.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2598
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3870
_cell_measurement_theta_min      3.3910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   muti-scan
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_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  0.0539
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6765
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.282
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1179
_reflns_number_total             1772
_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       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1772
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.106
_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)+(0.1321P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2194
_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. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3. Others
 Fixed Sof: S3(0.5) O10(0.5) O5(0.5) O7(0.16667) H7a(0.33333) H7b(0.33333)
4.a Riding coordinates:
 O1(H1a,H1b)
4.b Free rotating group:
 O7(H7a,H7b)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_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 0.26220(3) 0.0000 0.5000 0.0453(4) Uani 1 2 d S T P . .
S3 S 0.1300(3) 0.0077(4) 0.3895(2) 0.0467(12) Uani 0.5 1 d . . . . .
O2 O 0.2296(3) 0.2202(8) 0.5657(4) 0.0555(16) Uani 1 1 d . . . . .
O1 O 0.3487(4) 0.1458(7) 0.5265(4) 0.065(2) Uani 1 1 d . . . . .
H1A H 0.3717 0.1015 0.5615 0.097 Uiso 1 1 d R . . . .
H1B H 0.3406 0.2426 0.5430 0.097 Uiso 1 1 d R . . . .
C3 C 0.2933(6) 0.2284(16) 0.2500 0.053(3) Uani 1 2 d S TU P . .
H3 H 0.2756 0.1341 0.2500 0.064 Uiso 1 2 calc RS T P . .
C1 C 0.2901(4) 0.2144(10) 0.3798(5) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.3057(4) 0.2944(11) 0.3150(4) 0.049(2) Uani 1 1 d . . . . .
O4 O 0.1762(3) 0.0695(7) 0.4305(3) 0.0524(16) Uani 1 1 d . . . . .
C5 C 0.1461(7) -0.0012(13) 0.2500 0.050(3) Uani 1 2 d S TU P . .
C4 C 0.1622(4) -0.0664(11) 0.3166(5) 0.049(2) Uani 1 1 d . . . . .
O10 O 0.0902(5) 0.1179(15) 0.3694(6) 0.051(3) Uani 0.5 1 d . U . . .
O3 O 0.2948(4) 0.0728(7) 0.3789(3) 0.0611(19) Uani 1 1 d . . . . .
O5 O 0.1037(6) -0.115(2) 0.4247(9) 0.076(4) Uani 0.5 1 d . . . . .
O7 O 0.0000 0.141(3) 0.3679(14) 0.039(5) Uani 0.3333 2 d S T P . .
H7A H 0.0236 0.2141 0.3723 0.058 Uiso 0.3333 1 d G . . . .
H7B H 0.0182 0.0579 0.3707 0.058 Uiso 0.3333 1 d G . . . .


_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 O2 2.427(6) . ?
Eu1 O2 2.773(7) 15_545 ?
Eu1 O2 2.773(7) 13_556 ?
Eu1 O2 2.427(6) 3_556 ?
Eu1 O1 2.431(8) 3_556 ?
Eu1 O1 2.431(8) . ?
Eu1 C1 3.020(9) 3_556 ?
Eu1 C1 3.020(9) . ?
Eu1 O4 2.458(6) 3_556 ?
Eu1 O4 2.458(6) . ?
Eu1 O3 2.483(6) . ?
Eu1 O3 2.483(6) 3_556 ?
S3 O4 1.426(8) . ?
S3 C4 1.691(10) . ?
S3 O10 1.392(14) . ?
S3 O5 1.406(18) . ?
O2 Eu1 2.773(7) 13_556 ?
O2 C1 1.261(11) 13_556 ?
C3 C2 1.385(11) 10_556 ?
C3 C2 1.385(11) . ?
C1 O2 1.261(11) 13_556 ?
C1 C2 1.455(12) . ?
C1 O3 1.258(11) . ?
C2 C4 1.437(14) 15 ?
C5 C4 1.429(11) 10_556 ?
C5 C4 1.429(11) . ?
C4 C2 1.437(14) 15_545 ?

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
O2 Eu1 O2 143.8(4) . 3_556 ?
O2 Eu1 O2 120.7(3) . 15_545 ?
O2 Eu1 O2 62.1(3) . 13_556 ?
O2 Eu1 O2 172.2(3) 13_556 15_545 ?
O2 Eu1 O2 62.1(3) 3_556 15_545 ?
O2 Eu1 O2 120.7(3) 3_556 13_556 ?
O2 Eu1 O1 141.8(3) . 3_556 ?
O2 Eu1 O1 74.0(3) . . ?
O2 Eu1 O1 141.8(3) 3_556 . ?
O2 Eu1 O1 74.0(3) 3_556 3_556 ?
O2 Eu1 C1 151.6(2) 15_545 . ?
O2 Eu1 C1 86.7(3) 3_556 3_556 ?
O2 Eu1 C1 24.7(2) 15_545 3_556 ?
O2 Eu1 C1 100.9(2) 3_556 . ?
O2 Eu1 C1 86.7(3) . . ?
O2 Eu1 C1 151.6(2) 13_556 3_556 ?
O2 Eu1 C1 100.9(2) . 3_556 ?
O2 Eu1 C1 24.7(2) 13_556 . ?
O2 Eu1 O4 79.6(2) 3_556 3_556 ?
O2 Eu1 O4 71.3(2) 3_556 . ?
O2 Eu1 O4 71.3(2) . 3_556 ?
O2 Eu1 O4 79.6(2) . . ?
O2 Eu1 O3 80.5(2) 3_556 . ?
O2 Eu1 O3 110.7(2) . . ?
O2 Eu1 O3 110.7(2) 3_556 3_556 ?
O2 Eu1 O3 80.5(2) . 3_556 ?
O1 Eu1 O2 109.0(2) 3_556 13_556 ?
O1 Eu1 O2 64.0(2) 3_556 15_545 ?
O1 Eu1 O2 109.0(2) . 15_545 ?
O1 Eu1 O2 64.0(2) . 13_556 ?
O1 Eu1 O1 69.3(4) 3_556 . ?
O1 Eu1 C1 90.3(3) . 3_556 ?
O1 Eu1 C1 69.2(2) . . ?
O1 Eu1 C1 69.2(2) 3_556 3_556 ?
O1 Eu1 C1 90.3(3) 3_556 . ?
O1 Eu1 O4 129.9(2) 3_556 3_556 ?
O1 Eu1 O4 133.6(2) 3_556 . ?
O1 Eu1 O4 133.6(2) . 3_556 ?
O1 Eu1 O4 129.9(2) . . ?
O1 Eu1 O3 72.6(3) 3_556 . ?
O1 Eu1 O3 78.5(2) . . ?
O1 Eu1 O3 72.6(3) . 3_556 ?
O1 Eu1 O3 78.5(2) 3_556 3_556 ?
C1 Eu1 C1 155.4(4) . 3_556 ?
O4 Eu1 O2 121.0(2) 3_556 13_556 ?
O4 Eu1 O2 66.1(2) . 13_556 ?
O4 Eu1 O2 121.0(2) . 15_545 ?
O4 Eu1 O2 66.1(2) 3_556 15_545 ?
O4 Eu1 C1 136.7(2) 3_556 . ?
O4 Eu1 C1 67.5(2) . . ?
O4 Eu1 C1 67.5(2) 3_556 3_556 ?
O4 Eu1 C1 136.7(2) . 3_556 ?
O4 Eu1 O4 72.0(3) 3_556 . ?
O4 Eu1 O3 142.9(2) . 3_556 ?
O4 Eu1 O3 142.9(2) 3_556 . ?
O4 Eu1 O3 72.1(2) . . ?
O4 Eu1 O3 72.1(2) 3_556 3_556 ?
O3 Eu1 O2 128.3(2) . 15_545 ?
O3 Eu1 O2 48.6(2) 3_556 15_545 ?
O3 Eu1 O2 128.3(2) 3_556 13_556 ?
O3 Eu1 O2 48.6(2) . 13_556 ?
O3 Eu1 C1 24.0(2) 3_556 3_556 ?
O3 Eu1 C1 141.7(2) . 3_556 ?
O3 Eu1 C1 24.0(2) . . ?
O3 Eu1 C1 141.7(3) 3_556 . ?
O3 Eu1 O3 144.7(4) 3_556 . ?
O4 S3 C4 104.9(5) . . ?
O10 S3 O4 111.9(6) . . ?
O10 S3 C4 110.0(6) . . ?
O10 S3 O5 112.4(9) . . ?
O5 S3 O4 111.4(7) . . ?
O5 S3 C4 105.9(8) . . ?
Eu1 O2 Eu1 117.9(3) . 13_556 ?
C1 O2 Eu1 153.4(7) 13_556 . ?
C1 O2 Eu1 88.7(5) 13_556 13_556 ?
C2 C3 C2 124.0(13) 10_556 . ?
O2 C1 Eu1 66.7(5) 13_556 . ?
O2 C1 C2 123.1(9) 13_556 . ?
C2 C1 Eu1 170.2(7) . . ?
O3 C1 Eu1 53.3(4) . . ?
O3 C1 O2 120.0(8) . 13_556 ?
O3 C1 C2 116.9(8) . . ?
C3 C2 C1 118.8(10) . . ?
C3 C2 C4 119.1(9) . 15 ?
C4 C2 C1 121.9(8) 15 . ?
S3 O4 Eu1 142.9(4) . . ?
C4 C5 C4 122.5(12) 10_556 . ?
C2 C4 S3 125.1(7) 15_545 . ?
C5 C4 S3 116.0(8) . . ?
C5 C4 C2 117.5(9) . 15_545 ?
C1 O3 Eu1 102.7(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
