# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1983026'
loop_
_audit_author_name
_audit_author_address
'Burak Coban'
;Balikesir University
Turkey
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_audit_creation_date             2019-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H18 Eu O20 S2, 8(H2 O), 4(C10 H8 N2)'
_chemical_formula_sum            'C56 H66 Eu N8 O28 S2'
_chemical_formula_weight         1515.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H60 Eu N8 O20 S2'
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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.4741(12)
_cell_length_b                   10.7522(12)
_cell_length_c                   19.8687(14)
_cell_angle_alpha                90
_cell_angle_beta                 110.119(8)
_cell_angle_gamma                90
_cell_volume                     3705.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9570
_cell_measurement_theta_min      3.7590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.3951
_exptl_crystal_size_mid          0.2151
_exptl_crystal_size_min          0.0846
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14673
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.473
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   82.00   1.0000   30.6250
omega____ theta____ kappa____ phi______ frames
    -       17.2817   19.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00   -5.00   1.0000   30.6250
omega____ theta____ kappa____ phi______ frames
    -      -19.3130  -57.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   23.00   1.0000   30.6250
omega____ theta____ kappa____ phi______ frames
    -      -19.3130  -99.0000  150.0000 38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0072452000
_diffrn_orient_matrix_UB_12      -0.0091626000
_diffrn_orient_matrix_UB_13      0.0324249000
_diffrn_orient_matrix_UB_21      -0.0113125000
_diffrn_orient_matrix_UB_22      0.0632930000
_diffrn_orient_matrix_UB_23      -0.0004970000
_diffrn_orient_matrix_UB_31      -0.0385971000
_diffrn_orient_matrix_UB_32      -0.0165821000
_diffrn_orient_matrix_UB_33      -0.0197731000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4680
_reflns_number_total             7490
_reflns_odcompleteness_completeness 99.15
_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.
 
 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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      0.950
_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)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1283
_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
O1 \\sim O2 \\sim O3 \\sim O13 \\sim O11 \\sim O12 \\sim O14: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
3.a Free rotating group:
 O13(H13A,H13B), O14(H14A,H14B), O11(H11A,H11B), O12(H12A,H12B)
3.b Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28)
;
_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 1.000000 0.44772(4) 0.750000 0.03771(14) Uani 1 2 d S T P . .
S1 S 0.75699(8) 0.2424(2) 0.74424(7) 0.0544(5) Uani 1 1 d . . . . .
O1 O 0.9900(2) 0.5996(4) 0.6605(2) 0.0605(12) Uani 1 1 d . U . . .
H1A H 1.002152 0.566797 0.626883 0.091 Uiso 1 1 d GR . . . .
H1B H 1.020364 0.659786 0.678549 0.091 Uiso 1 1 d GR . . . .
O2 O 0.8662(2) 0.5229(4) 0.7029(2) 0.0617(12) Uani 1 1 d . U . . .
H2A H 0.864528 0.601278 0.711964 0.093 Uiso 1 1 d GR . . . .
H2B H 0.838169 0.482809 0.722625 0.093 Uiso 1 1 d GR . . . .
O3 O 0.9209(2) 0.2887(4) 0.67731(18) 0.0540(11) Uani 1 1 d . U . . .
H3A H 0.904253 0.234684 0.703366 0.081 Uiso 1 1 d GR . . . .
H3B H 0.946365 0.244111 0.654227 0.081 Uiso 1 1 d GR . . . .
O4 O 0.93022(18) 0.3626(4) 0.82124(17) 0.0386(9) Uani 1 1 d . . . . .
O5 O 0.9815(2) 0.1888(4) 0.8771(2) 0.0551(11) Uani 1 1 d . . . . .
O6 O 0.8152(2) 0.1752(4) 0.72553(18) 0.0572(12) Uani 1 1 d . . . . .
O7 O 0.7517(2) 0.3692(5) 0.72120(19) 0.0641(13) Uani 1 1 d . . . . .
O8 O 0.6831(2) 0.1835(6) 0.72033(19) 0.0898(19) Uani 1 1 d . . . . .
O9 O 0.6141(2) 0.1927(5) 0.9260(2) 0.0681(14) Uani 1 1 d . . . . .
O10 O 0.6949(2) 0.2115(5) 1.0365(2) 0.0748(16) Uani 1 1 d . . . . .
C1 C 0.9297(3) 0.2702(6) 0.8576(3) 0.0346(13) Uani 1 1 d . . . . .
C2 C 0.8621(3) 0.2511(5) 0.8835(2) 0.0348(13) Uani 1 1 d . . . . .
C3 C 0.7857(3) 0.2439(5) 0.8390(2) 0.0362(13) Uani 1 1 d . . . . .
C4 C 0.7284(3) 0.2283(5) 0.8683(3) 0.0393(14) Uani 1 1 d . . . . .
H4 H 0.677428 0.219871 0.838234 0.047 Uiso 1 1 calc R . . . .
C5 C 0.7460(3) 0.2252(6) 0.9419(3) 0.0410(14) Uani 1 1 d . . . . .
C6 C 0.8209(3) 0.2313(6) 0.9859(3) 0.0468(16) Uani 1 1 d . . . . .
H6 H 0.833009 0.226588 1.035252 0.056 Uiso 1 1 calc R . . . .
C7 C 0.8786(3) 0.2445(6) 0.9578(3) 0.0444(15) Uani 1 1 d . . . . .
H7 H 0.929573 0.249203 0.988427 0.053 Uiso 1 1 calc R . . . .
C8 C 0.6822(3) 0.2099(6) 0.9727(3) 0.0471(15) Uani 1 1 d . . . . .
O13 O 1.0636(3) -0.1711(5) 0.8498(3) 0.0813(15) Uani 1 1 d . U . . .
H13A H 1.088271 -0.126764 0.829552 0.122 Uiso 1 1 d G . . . .
H13B H 1.016315 -0.150541 0.834263 0.122 Uiso 1 1 d G . . . .
O14 O 0.7773(3) 0.7331(6) 0.6770(3) 0.0941(17) Uani 1 1 d . U . . .
H14A H 0.744849 0.760736 0.695053 0.141 Uiso 1 1 d G . . . .
H14B H 0.760607 0.745985 0.632068 0.141 Uiso 1 1 d G . . . .
O11 O 0.8651(4) -0.0718(5) 0.7442(3) 0.1002(18) Uani 1 1 d . U . . .
H11A H 0.850845 0.003667 0.737260 0.150 Uiso 1 1 d G . . . .
H11B H 0.896426 -0.080487 0.786815 0.150 Uiso 1 1 d G . . . .
O12 O 0.9551(3) -0.0543(5) 0.8911(3) 0.0899(16) Uani 1 1 d . U . . .
H12A H 0.928494 -0.070125 0.917563 0.135 Uiso 1 1 d G . . . .
H12B H 0.966075 0.022678 0.893776 0.135 Uiso 1 1 d G . . . .
N1 N 0.9114(3) 0.6038(5) 0.9196(3) 0.0616(15) Uani 1 1 d . . . . .
N2 N 0.5683(3) 0.5133(6) 0.9919(3) 0.0652(16) Uani 1 1 d . . . . .
C9 C 0.8438(4) 0.6018(7) 0.8695(3) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.841636 0.612388 0.822412 0.085 Uiso 1 1 calc R . . . .
C10 C 0.7751(3) 0.5851(7) 0.8814(3) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.728532 0.586720 0.843401 0.076 Uiso 1 1 calc R . . . .
C11 C 0.7765(3) 0.5661(6) 0.9499(2) 0.0405(14) Uani 1 1 d . . . . .
C12 C 0.8474(3) 0.5672(7) 1.0036(3) 0.0589(19) Uani 1 1 d . . . . .
H12 H 0.851273 0.556037 1.051140 0.071 Uiso 1 1 calc R . . . .
C13 C 0.9122(3) 0.5848(7) 0.9863(3) 0.067(2) Uani 1 1 d . . . . .
H13 H 0.959647 0.583476 1.023148 0.080 Uiso 1 1 calc R . . . .
C14 C 0.5699(4) 0.5052(9) 0.9268(4) 0.093(3) Uani 1 1 d . . . . .
H14 H 0.524541 0.487170 0.889303 0.112 Uiso 1 1 calc R . . . .
C15 C 0.6368(3) 0.5226(8) 0.9124(3) 0.084(3) Uani 1 1 d . . . . .
H15 H 0.635731 0.516670 0.865361 0.101 Uiso 1 1 calc R . . . .
C16 C 0.7046(3) 0.5484(6) 0.9657(3) 0.0427(13) Uani 1 1 d . . . . .
C17 C 0.7021(3) 0.5527(7) 1.0335(3) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.746864 0.567092 1.072359 0.082 Uiso 1 1 calc R . . . .
C18 C 0.6326(4) 0.5355(8) 1.0443(3) 0.076(2) Uani 1 1 d . . . . .
H18 H 0.631796 0.540037 1.090796 0.091 Uiso 1 1 calc R . . . .
N3 N 0.8335(3) 0.0901(5) 0.4406(3) 0.0616(15) Uani 1 1 d . . . . .
N4 N 0.4946(3) 0.1668(6) 0.5225(3) 0.0603(15) Uani 1 1 d . . . . .
C19 C 0.7652(4) 0.0904(6) 0.3896(3) 0.064(2) Uani 1 1 d . . . . .
H19 H 0.762960 0.081748 0.342324 0.076 Uiso 1 1 calc R . . . .
C20 C 0.6967(3) 0.1029(6) 0.4027(3) 0.0582(18) Uani 1 1 d . . . . .
H20 H 0.650068 0.104090 0.364670 0.070 Uiso 1 1 calc R . . . .
C21 C 0.6976(3) 0.1137(6) 0.4719(3) 0.0457(15) Uani 1 1 d . . . . .
C22 C 0.7682(3) 0.1111(7) 0.5241(3) 0.062(2) Uani 1 1 d . . . . .
H22 H 0.772242 0.116653 0.572022 0.075 Uiso 1 1 calc R . . . .
C23 C 0.8341(3) 0.1002(7) 0.5064(4) 0.072(2) Uani 1 1 d . . . . .
H23 H 0.881561 0.100093 0.543335 0.087 Uiso 1 1 calc R . . . .
C24 C 0.4924(3) 0.1761(8) 0.4562(3) 0.079(3) Uani 1 1 d . . . . .
H24 H 0.445777 0.194900 0.420557 0.095 Uiso 1 1 calc R . . . .
C25 C 0.5569(3) 0.1588(8) 0.4372(3) 0.070(2) Uani 1 1 d . . . . .
H25 H 0.553566 0.166769 0.389576 0.085 Uiso 1 1 calc R . . . .
C26 C 0.6258(3) 0.1300(6) 0.4888(3) 0.0427(14) Uani 1 1 d . . . . .
C27 C 0.6252(3) 0.1181(9) 0.5555(3) 0.087(3) Uani 1 1 d . . . . .
H27 H 0.670180 0.095265 0.592117 0.105 Uiso 1 1 calc R . . . .
C28 C 0.5591(4) 0.1390(9) 0.5711(3) 0.092(3) Uani 1 1 d . . . . .
H28 H 0.561207 0.132695 0.618450 0.110 Uiso 1 1 calc R . . . .


_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 O1 2.374(4) 2_756 ?
Eu1 O1 2.374(4) . ?
Eu1 H1A 2.7734 . ?
Eu1 H1B 2.7791 . ?
Eu1 O2 2.460(4) 2_756 ?
Eu1 O2 2.460(4) . ?
Eu1 O3 2.386(4) 2_756 ?
Eu1 O3 2.386(4) . ?
Eu1 O4 2.400(3) 2_756 ?
Eu1 O4 2.400(3) . ?
S1 O6 1.447(4) . ?
S1 O7 1.431(5) . ?
S1 O8 1.429(4) . ?
S1 C3 1.772(5) . ?
O1 H1A 0.8508 . ?
O1 H1B 0.8507 . ?
O2 H2A 0.8643 . ?
O2 H2B 0.8643 . ?
O3 H3A 0.8992 . ?
O3 H3B 0.9005 . ?
O4 C1 1.230(6) . ?
O5 C1 1.256(6) . ?
O9 C8 1.294(6) . ?
O10 C8 1.206(6) . ?
C1 C2 1.519(6) . ?
C2 C3 1.385(6) . ?
C2 C7 1.402(6) . ?
C3 C4 1.383(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(6) . ?
C5 C6 1.361(7) . ?
C5 C8 1.512(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(6) . ?
C7 H7 0.9300 . ?
O13 H13A 0.8493 . ?
O13 H13B 0.8502 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8501 . ?
O11 H11A 0.8497 . ?
O11 H11B 0.8506 . ?
O12 H12A 0.8502 . ?
O12 H12B 0.8498 . ?
N1 C9 1.302(7) . ?
N1 C13 1.335(7) . ?
N2 C14 1.307(7) . ?
N2 C18 1.304(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.366(7) . ?
C11 C12 1.377(7) . ?
C11 C16 1.479(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.375(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(7) . ?
C16 C17 1.366(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(7) . ?
C18 H18 0.9300 . ?
N3 C19 1.320(8) . ?
N3 C23 1.307(7) . ?
N4 C24 1.308(7) . ?
N4 C28 1.285(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(7) . ?
C21 C22 1.359(7) . ?
C21 C26 1.486(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.381(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(7) . ?
C26 C27 1.336(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(8) . ?
C28 H28 0.9300 . ?

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
O1 Eu1 O1 93.1(2) 2_756 . ?
O1 Eu1 H1A 108.8 2_756 . ?
O1 Eu1 H1A 16.8 . . ?
O1 Eu1 H1B 80.2 2_756 . ?
O1 Eu1 H1B 16.8 . . ?
O1 Eu1 O2 71.32(13) 2_756 2_756 ?
O1 Eu1 O2 82.42(14) . 2_756 ?
O1 Eu1 O2 82.42(14) 2_756 . ?
O1 Eu1 O2 71.33(13) . . ?
O1 Eu1 O3 145.06(11) 2_756 . ?
O1 Eu1 O3 99.54(15) 2_756 2_756 ?
O1 Eu1 O3 99.55(15) . . ?
O1 Eu1 O3 145.06(11) . 2_756 ?
O1 Eu1 O4 141.71(12) 2_756 2_756 ?
O1 Eu1 O4 141.71(12) . . ?
O1 Eu1 O4 74.91(13) 2_756 . ?
O1 Eu1 O4 74.91(13) . 2_756 ?
H1A Eu1 H1B 29.0 . . ?
O2 Eu1 H1A 80.2 . . ?
O2 Eu1 H1A 82.3 2_756 . ?
O2 Eu1 H1B 80.3 . . ?
O2 Eu1 H1B 68.3 2_756 . ?
O2 Eu1 O2 141.6(2) 2_756 . ?
O3 Eu1 H1A 89.3 . . ?
O3 Eu1 H1A 132.3 2_756 . ?
O3 Eu1 H1B 137.3 2_756 . ?
O3 Eu1 H1B 116.2 . . ?
O3 Eu1 O2 142.39(13) 2_756 . ?
O3 Eu1 O2 71.27(14) . . ?
O3 Eu1 O2 71.27(14) 2_756 2_756 ?
O3 Eu1 O2 142.39(13) . 2_756 ?
O3 Eu1 O3 88.46(19) . 2_756 ?
O3 Eu1 O4 73.22(12) 2_756 . ?
O3 Eu1 O4 75.06(12) 2_756 2_756 ?
O3 Eu1 O4 75.06(12) . . ?
O3 Eu1 O4 73.22(12) . 2_756 ?
O4 Eu1 H1A 150.5 . . ?
O4 Eu1 H1A 58.8 2_756 . ?
O4 Eu1 H1B 79.5 2_756 . ?
O4 Eu1 H1B 144.0 . . ?
O4 Eu1 O2 71.11(12) 2_756 2_756 ?
O4 Eu1 O2 125.06(12) . 2_756 ?
O4 Eu1 O2 125.06(12) 2_756 . ?
O4 Eu1 O2 71.11(12) . . ?
O4 Eu1 O4 135.16(19) . 2_756 ?
O6 S1 C3 107.5(2) . . ?
O7 S1 O6 111.7(2) . . ?
O7 S1 C3 107.1(3) . . ?
O8 S1 O6 113.7(3) . . ?
O8 S1 O7 111.3(3) . . ?
O8 S1 C3 105.1(2) . . ?
Eu1 O1 H1A 109.2 . . ?
Eu1 O1 H1B 109.7 . . ?
H1A O1 H1B 109.4 . . ?
Eu1 O2 H2A 110.1 . . ?
Eu1 O2 H2B 110.1 . . ?
H2A O2 H2B 108.8 . . ?
Eu1 O3 H3A 111.9 . . ?
Eu1 O3 H3B 111.8 . . ?
H3A O3 H3B 106.9 . . ?
C1 O4 Eu1 140.3(3) . . ?
O4 C1 O5 125.7(5) . . ?
O4 C1 C2 118.8(5) . . ?
O5 C1 C2 115.5(5) . . ?
C3 C2 C1 124.5(4) . . ?
C3 C2 C7 118.3(4) . . ?
C7 C2 C1 117.1(4) . . ?
C2 C3 S1 123.1(4) . . ?
C4 C3 S1 117.0(4) . . ?
C4 C3 C2 119.8(4) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C8 119.9(5) . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 C8 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
O9 C8 C5 115.1(5) . . ?
O10 C8 O9 123.0(5) . . ?
O10 C8 C5 121.8(5) . . ?
H13A O13 H13B 109.5 . . ?
H14A O14 H14B 109.5 . . ?
H11A O11 H11B 109.5 . . ?
H12A O12 H12B 109.5 . . ?
C9 N1 C13 115.8(5) . . ?
C18 N2 C14 118.6(5) . . ?
N1 C9 H9 117.7 . . ?
N1 C9 C10 124.6(6) . . ?
C10 C9 H9 117.7 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(5) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 117.3(5) . . ?
C10 C11 C16 121.3(5) . . ?
C12 C11 C16 121.4(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(5) . . ?
C13 C12 H12 120.4 . . ?
N1 C13 C12 124.1(6) . . ?
N1 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
N2 C14 H14 119.2 . . ?
N2 C14 C15 121.7(6) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 121.0(4) . . ?
C15 C16 C17 116.0(5) . . ?
C17 C16 C11 122.9(5) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
N2 C18 C17 122.6(6) . . ?
N2 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C23 N3 C19 116.4(5) . . ?
C28 N4 C24 118.3(5) . . ?
N3 C19 H19 118.3 . . ?
N3 C19 C20 123.4(5) . . ?
C20 C19 H19 118.3 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C26 122.1(5) . . ?
C22 C21 C20 116.1(5) . . ?
C22 C21 C26 121.8(5) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
N3 C23 C22 123.8(6) . . ?
N3 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
N4 C24 H24 118.8 . . ?
N4 C24 C25 122.4(5) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 122.0(5) . . ?
C27 C26 C21 121.7(5) . . ?
C27 C26 C25 116.3(5) . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(6) . . ?
C28 C27 H27 119.4 . . ?
N4 C28 C27 122.2(5) . . ?
N4 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?

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 C1 O5 11.3(9) . . . . ?
Eu1 O4 C1 C2 -170.0(3) . . . . ?
S1 C3 C4 C5 178.4(5) . . . . ?
O4 C1 C2 C3 57.3(7) . . . . ?
O4 C1 C2 C7 -120.6(6) . . . . ?
O5 C1 C2 C3 -123.9(6) . . . . ?
O5 C1 C2 C7 58.3(7) . . . . ?
O6 S1 C3 C2 34.9(6) . . . . ?
O6 S1 C3 C4 -140.5(4) . . . . ?
O7 S1 C3 C2 -85.2(5) . . . . ?
O7 S1 C3 C4 99.4(5) . . . . ?
O8 S1 C3 C2 156.3(5) . . . . ?
O8 S1 C3 C4 -19.1(6) . . . . ?
C1 C2 C3 S1 5.7(8) . . . . ?
C1 C2 C3 C4 -179.0(5) . . . . ?
C1 C2 C7 C6 177.9(6) . . . . ?
C2 C3 C4 C5 2.8(9) . . . . ?
C3 C2 C7 C6 0.0(9) . . . . ?
C3 C4 C5 C6 -3.2(9) . . . . ?
C3 C4 C5 C8 179.1(5) . . . . ?
C4 C5 C6 C7 2.0(9) . . . . ?
C4 C5 C8 O9 4.3(9) . . . . ?
C4 C5 C8 O10 -177.1(6) . . . . ?
C5 C6 C7 C2 -0.4(10) . . . . ?
C6 C5 C8 O9 -173.4(6) . . . . ?
C6 C5 C8 O10 5.2(10) . . . . ?
C7 C2 C3 S1 -176.4(5) . . . . ?
C7 C2 C3 C4 -1.1(8) . . . . ?
C8 C5 C6 C7 179.7(6) . . . . ?
N1 C9 C10 C11 -1.7(12) . . . . ?
N2 C14 C15 C16 0.4(14) . . . . ?
C9 N1 C13 C12 -1.7(11) . . . . ?
C9 C10 C11 C12 1.2(10) . . . . ?
C9 C10 C11 C16 179.6(6) . . . . ?
C10 C11 C12 C13 -1.1(10) . . . . ?
C10 C11 C16 C15 14.9(10) . . . . ?
C10 C11 C16 C17 -167.2(7) . . . . ?
C11 C12 C13 N1 1.4(11) . . . . ?
C11 C16 C17 C18 179.9(7) . . . . ?
C12 C11 C16 C15 -166.7(7) . . . . ?
C12 C11 C16 C17 11.1(10) . . . . ?
C13 N1 C9 C10 1.8(11) . . . . ?
C14 N2 C18 C17 1.0(12) . . . . ?
C14 C15 C16 C11 179.5(7) . . . . ?
C14 C15 C16 C17 1.5(12) . . . . ?
C15 C16 C17 C18 -2.2(11) . . . . ?
C16 C11 C12 C13 -179.5(6) . . . . ?
C16 C17 C18 N2 1.0(13) . . . . ?
C18 N2 C14 C15 -1.7(13) . . . . ?
N3 C19 C20 C21 -1.2(11) . . . . ?
N4 C24 C25 C26 0.6(13) . . . . ?
C19 N3 C23 C22 -0.1(11) . . . . ?
C19 C20 C21 C22 0.0(10) . . . . ?
C19 C20 C21 C26 178.7(6) . . . . ?
C20 C21 C22 C23 1.0(10) . . . . ?
C20 C21 C26 C25 -12.7(10) . . . . ?
C20 C21 C26 C27 167.8(8) . . . . ?
C21 C22 C23 N3 -1.0(12) . . . . ?
C21 C26 C27 C28 177.0(7) . . . . ?
C22 C21 C26 C25 165.9(7) . . . . ?
C22 C21 C26 C27 -13.7(10) . . . . ?
C23 N3 C19 C20 1.2(10) . . . . ?
C24 N4 C28 C27 -0.4(13) . . . . ?
C24 C25 C26 C21 -178.4(7) . . . . ?
C24 C25 C26 C27 1.2(11) . . . . ?
C25 C26 C27 C28 -2.6(12) . . . . ?
C26 C21 C22 C23 -177.6(7) . . . . ?
C26 C27 C28 N4 2.3(14) . . . . ?
C28 N4 C24 C25 -1.0(12) . . . . ?

_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 0.000 -0.061 0.250 11.6 2.2 ?
2 0.000 0.061 0.750 11.6 3.1 ?
3 0.500 -0.343 0.250 290.1 83.9 '7 H2O'
4 0.500 -0.227 0.750 290.1 83.9 '7 H2O'


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-24 3 -1 0.1943 -23.9810 2.8796 -1.0524 0.1132 0.4541 0.8987
24 -3 1 0.1943 23.9810 -2.8796 1.0524 -0.1132 -0.4541 -0.8987
-1 14 10 0.0426 -1.0950 13.9697 9.9851 0.2037 0.8916 -0.3868
-1 -14 -10 0.0513 -0.9023 -13.9788 -9.9891 -0.1893 -0.8696 0.4641
-22 -7 17 0.1544 -21.9710 -7.0410 16.9697 0.7739 -0.2055 0.6292
24 6 -9 0.1802 23.9557 6.0698 -8.9617 -0.5198 0.1176 -0.8481
0 -3 26 0.0938 -0.0423 -2.9363 26.0127 0.8707 -0.1983 -0.4640
-1 3 -26 0.1063 -0.9564 2.9318 -26.0147 -0.8635 0.2093 0.5027
1 14 -11 0.0574 0.9492 13.9353 -11.0183 -0.4918 0.8767 -0.0498
1 -14 11 0.0542 1.0481 -13.9263 11.0223 0.4774 -0.8988 -0.0275
-25 0 16 0.1765 -25.0017 -0.0798 15.9551 0.6992 0.2699 0.6508
2 -15 2 0.0315 2.0721 -14.9371 2.0224 0.1874 -0.9699 0.1277
-2 15 -2 0.0531 -2.0721 14.9371 -2.0224 -0.1874 0.9699 -0.1277
20 -9 -16 0.1394 20.0561 -8.9130 -15.9546 -0.5810 -0.7831 -0.3108

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1983027'
loop_
_audit_author_name
_audit_author_address
'Burak Coban'
;Balikesir University
Turkey
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_audit_creation_date             2019-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 O16 S2 Sm, 5(H2 O), 2(C5 H4 N)'
_chemical_formula_sum            'C26 H28 N2 O21 S2 Sm'
_chemical_formula_weight         918.97
_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'
Sm Sm -0.1638 3.4418 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0648(4)
_cell_length_b                   10.3588(6)
_cell_length_c                   18.8760(10)
_cell_angle_alpha                78.990(5)
_cell_angle_beta                 77.823(4)
_cell_angle_gamma                80.206(4)
_cell_volume                     1685.05(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8760
_cell_measurement_theta_min      4.0000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 6 1 0.1912
-3 4 24 0.0735
-3 10 18 0.0676
4 13 16 0.0768
0 13 -6 0.0427
12 1 13 0.1875
1 4 26 0.0632
0 -4 -26 0.0397
0 -14 -1 0.0644
0 -6 21 0.0555
-10 2 12 0.1559
1 -12 11 0.0623
10 -2 -12 0.1559
-3 13 4 0.0647
0 -11 -19 0.0587
1 12 19 0.0712
-12 -6 -1 0.1912

_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9286
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.248
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  92.00   1.00   40.82    --   20.07  77.00  30.00  104
  2  ω    -55.00  50.00   1.00   40.82    --  -22.02  77.00 150.00  105
  3  ω    -55.00  48.00   1.00   40.82    --  -22.02  77.00 -90.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_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                5789
_reflns_number_total             6796
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.010
_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)+(0.0165P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0694
_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.a Free rotating group:
 O21(H21A,H21B), O20(H20A,H20B), O17(H17A,H17B), O18(H18A,H18B), O19(H19A,H19B)
2.b Rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C11(H11), C14(H14), C15(H15), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26)
;
_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
Sm1 Sm 0.47960(2) 0.52162(2) 0.23163(2) 0.02111(7) Uani 1 1 d . . . . .
S1 S -0.16108(11) 0.30207(11) 0.26966(6) 0.0267(3) Uani 1 1 d . . . . .
S2 S 1.19619(12) 0.61375(11) 0.11008(6) 0.0271(3) Uani 1 1 d . . . . .
O1 O 0.4002(3) 0.3056(3) 0.24301(18) 0.0445(9) Uani 1 1 d . . . . .
H1A H 0.471714 0.243751 0.254754 0.067 Uiso 1 1 d GR . . . .
H1B H 0.380394 0.295751 0.201744 0.067 Uiso 1 1 d GR . . . .
O2 O 0.6299(3) 0.5216(3) 0.11219(17) 0.0543(10) Uani 1 1 d . . . . .
H2A H 0.571879 0.526998 0.080900 0.081 Uiso 1 1 d GR . . . .
H2B H 0.692139 0.449227 0.111280 0.081 Uiso 1 1 d GR . . . .
O3 O 0.6374(3) 0.6482(3) 0.26233(17) 0.0311(7) Uani 1 1 d . . . . .
O4 O 0.2454(3) 0.5799(3) 0.31479(16) 0.0340(8) Uani 1 1 d . . . . .
O5 O 0.5914(3) 0.8309(3) 0.3125(2) 0.0482(10) Uani 1 1 d . . . . .
O6 O 1.0923(3) 0.5467(3) 0.08614(17) 0.0379(8) Uani 1 1 d . . . . .
O7 O 1.2793(3) 0.6974(3) 0.05125(17) 0.0435(8) Uani 1 1 d . . . . .
O8 O 1.2921(3) 0.5209(3) 0.15543(16) 0.0318(7) Uani 1 1 d . . . . .
O9 O 1.4058(3) 0.7433(3) 0.17924(17) 0.0327(7) Uani 1 1 d . . . . .
O10 O 1.3360(3) 0.9558(3) 0.1437(2) 0.0483(10) Uani 1 1 d . . . . .
O11 O 0.1276(3) 0.6880(3) 0.40631(17) 0.0440(9) Uani 1 1 d . . . . .
O12 O -0.0148(3) 0.2886(4) 0.2236(2) 0.0592(11) Uani 1 1 d . . . . .
O13 O -0.2798(3) 0.3673(3) 0.22992(16) 0.0331(7) Uani 1 1 d . . . . .
O14 O -0.1995(4) 0.1794(3) 0.31487(19) 0.0513(10) Uani 1 1 d . . . . .
O15 O -0.5029(3) 0.4059(3) 0.35612(16) 0.0339(7) Uani 1 1 d . . . . .
O16 O -0.4532(3) 0.2931(3) 0.46158(17) 0.0418(9) Uani 1 1 d . . . . .
C1 C 0.6752(4) 0.7528(4) 0.2744(2) 0.0285(10) Uani 1 1 d . . . . .
C2 C 0.8350(4) 0.7817(4) 0.2409(2) 0.0221(9) Uani 1 1 d . . . . .
C3 C 0.9306(4) 0.7029(4) 0.1938(2) 0.0229(9) Uani 1 1 d . . . . .
H3 H 0.892447 0.636583 0.178951 0.028 Uiso 1 1 calc R . . . .
C4 C 1.0809(4) 0.7208(4) 0.1685(2) 0.0209(9) Uani 1 1 d . . . . .
C5 C 1.1393(4) 0.8215(4) 0.1894(2) 0.0241(10) Uani 1 1 d . . . . .
C6 C 1.0411(4) 0.9048(4) 0.2337(2) 0.0302(11) Uani 1 1 d . . . . .
H6 H 1.076304 0.975200 0.246170 0.036 Uiso 1 1 calc R . . . .
C7 C 0.8923(4) 0.8833(4) 0.2592(2) 0.0302(11) Uani 1 1 d . . . . .
H7 H 0.828683 0.938756 0.289633 0.036 Uiso 1 1 calc R . . . .
C8 C 1.3064(5) 0.8400(4) 0.1692(2) 0.0291(10) Uani 1 1 d . . . . .
C9 C 0.1346(4) 0.6053(4) 0.3621(2) 0.0273(10) Uani 1 1 d . . . . .
C10 C -0.0060(4) 0.5407(4) 0.3732(2) 0.0235(9) Uani 1 1 d . . . . .
C11 C -0.0180(4) 0.4611(4) 0.3242(2) 0.0222(9) Uani 1 1 d . . . . .
H11 H 0.062374 0.445227 0.285809 0.027 Uiso 1 1 calc R . . . .
C12 C -0.1499(4) 0.4050(4) 0.3325(2) 0.0200(9) Uani 1 1 d . . . . .
C13 C -0.2697(4) 0.4263(4) 0.3911(2) 0.0230(9) Uani 1 1 d . . . . .
C14 C -0.2537(4) 0.5020(4) 0.4408(2) 0.0314(11) Uani 1 1 d . . . . .
H14 H -0.331487 0.514466 0.480736 0.038 Uiso 1 1 calc R . . . .
C15 C -0.1228(4) 0.5595(4) 0.4316(2) 0.0321(11) Uani 1 1 d . . . . .
H15 H -0.113467 0.611345 0.465137 0.039 Uiso 1 1 calc R . . . .
C16 C -0.4191(4) 0.3711(4) 0.4023(2) 0.0243(10) Uani 1 1 d . . . . .
O21 O 0.5263(4) 0.0928(3) 0.3250(3) 0.0675(12) Uani 1 1 d . . . . .
H21A H 0.614110 0.114939 0.321078 0.101 Uiso 1 1 d G . . . .
H21B H 0.535432 0.014816 0.315170 0.101 Uiso 1 1 d G . . . .
O20 O 0.2657(4) 0.2220(3) 0.1461(2) 0.0531(10) Uani 1 1 d . . . . .
H20A H 0.170899 0.241079 0.161750 0.080 Uiso 1 1 d G . . . .
H20B H 0.284521 0.141737 0.138963 0.080 Uiso 1 1 d G . . . .
O17 O 0.3458(3) 0.7917(4) 0.41066(19) 0.0503(10) Uani 1 1 d . . . . .
H17A H 0.375333 0.760268 0.451097 0.076 Uiso 1 1 d G . . . .
H17B H 0.421075 0.785822 0.375417 0.076 Uiso 1 1 d G . . . .
O18 O 0.9035(4) 0.3706(4) 0.06659(18) 0.0498(9) Uani 1 1 d . . . . .
H18A H 0.900036 0.391398 0.021089 0.075 Uiso 1 1 d G . . . .
H18B H 0.961367 0.417218 0.077599 0.075 Uiso 1 1 d G . . . .
O19 O 0.4247(5) 0.3403(5) 0.0142(2) 0.0883(15) Uani 1 1 d . . . . .
H19A H 0.520079 0.314631 0.007123 0.132 Uiso 1 1 d G . . . .
H19B H 0.386438 0.317075 0.059083 0.132 Uiso 1 1 d G . . . .
N1 N 0.3086(4) 0.1780(4) 0.4676(2) 0.0362(9) Uani 1 1 d . . . . .
C17 C 0.2176(5) 0.1977(5) 0.4191(3) 0.0450(13) Uani 1 1 d . . . . .
H17 H 0.236735 0.259320 0.376579 0.054 Uiso 1 1 calc R . . . .
C18 C 0.0955(5) 0.1292(5) 0.4302(3) 0.0436(13) Uani 1 1 d . . . . .
H18 H 0.033343 0.143863 0.395311 0.052 Uiso 1 1 calc R . . . .
C19 C 0.0655(4) 0.0385(4) 0.4935(2) 0.0287(10) Uani 1 1 d . . . . .
C20 C 0.1632(6) 0.0203(6) 0.5415(3) 0.0601(17) Uani 1 1 d . . . . .
H20 H 0.148516 -0.041562 0.584264 0.072 Uiso 1 1 calc R . . . .
C21 C 0.2817(6) 0.0914(6) 0.5276(3) 0.0646(18) Uani 1 1 d . . . . .
H21 H 0.345667 0.078367 0.561683 0.078 Uiso 1 1 calc R . . . .
N2 N 0.6289(4) 0.9668(4) 0.0936(3) 0.0495(12) Uani 1 1 d . . . . .
C22 C 0.6985(6) 0.8856(6) 0.0481(4) 0.0712(19) Uani 1 1 d . . . . .
H22 H 0.647500 0.820236 0.040495 0.085 Uiso 1 1 calc R . . . .
C23 C 0.8453(5) 0.8947(6) 0.0113(3) 0.0648(18) Uani 1 1 d . . . . .
H23 H 0.893196 0.834235 -0.019779 0.078 Uiso 1 1 calc R . . . .
C24 C 0.9215(4) 0.9928(5) 0.0201(3) 0.0354(11) Uani 1 1 d . . . . .
C25 C 0.8463(5) 1.0733(5) 0.0691(3) 0.0535(15) Uani 1 1 d . . . . .
H25 H 0.894910 1.138517 0.078688 0.064 Uiso 1 1 calc R . . . .
C26 C 0.6999(6) 1.0598(5) 0.1044(3) 0.0626(17) Uani 1 1 d . . . . .
H26 H 0.649924 1.117478 0.136736 0.075 Uiso 1 1 calc R . . . .


_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
Sm1 O1 2.423(3) . ?
Sm1 O2 2.376(3) . ?
Sm1 O3 2.319(3) . ?
Sm1 O4 2.420(3) . ?
Sm1 O8 2.449(3) 1_455 ?
Sm1 O9 2.364(3) 1_455 ?
Sm1 O13 2.473(3) 1_655 ?
Sm1 O15 2.450(3) 1_655 ?
S1 O12 1.425(3) . ?
S1 O13 1.441(3) . ?
S1 O14 1.440(3) . ?
S1 C12 1.767(4) . ?
S2 O6 1.448(3) . ?
S2 O7 1.433(3) . ?
S2 O8 1.459(3) . ?
S2 C4 1.767(4) . ?
O1 H1A 0.8629 . ?
O1 H1B 0.8632 . ?
O2 H2A 0.8588 . ?
O2 H2B 0.8585 . ?
O3 C1 1.264(4) . ?
O4 C9 1.224(5) . ?
O5 C1 1.238(5) . ?
O9 C8 1.243(5) . ?
O10 C8 1.256(5) . ?
O11 C9 1.291(5) . ?
O15 C16 1.238(5) . ?
O16 C16 1.263(5) . ?
C1 C2 1.509(5) . ?
C2 C3 1.385(5) . ?
C2 C7 1.379(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(5) . ?
C4 C5 1.400(5) . ?
C5 C6 1.392(5) . ?
C5 C8 1.518(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(5) . ?
C7 H7 0.9300 . ?
C9 C10 1.497(5) . ?
C10 C11 1.382(5) . ?
C10 C15 1.376(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(5) . ?
C12 C13 1.399(5) . ?
C13 C14 1.375(5) . ?
C13 C16 1.517(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9300 . ?
O21 H21A 0.8498 . ?
O21 H21B 0.8501 . ?
O20 H20A 0.8503 . ?
O20 H20B 0.8501 . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8497 . ?
O18 H18A 0.8505 . ?
O18 H18B 0.8499 . ?
O19 H19A 0.8503 . ?
O19 H19B 0.8498 . ?
N1 C17 1.323(5) . ?
N1 C21 1.310(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(6) . ?
C19 C19 1.495(7) 2_556 ?
C19 C20 1.363(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.358(6) . ?
C21 H21 0.9300 . ?
N2 C22 1.307(7) . ?
N2 C26 1.313(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(6) . ?
C24 C24 1.482(8) 2_775 ?
C24 C25 1.361(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(6) . ?
C26 H26 0.9300 . ?

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
O1 Sm1 O8 66.83(10) . 1_455 ?
O1 Sm1 O13 76.32(10) . 1_655 ?
O1 Sm1 O15 72.77(10) . 1_655 ?
O2 Sm1 O1 96.14(12) . . ?
O2 Sm1 O4 152.33(11) . . ?
O2 Sm1 O8 76.85(10) . 1_455 ?
O2 Sm1 O13 66.77(10) . 1_655 ?
O2 Sm1 O15 136.81(10) . 1_655 ?
O3 Sm1 O1 147.92(10) . . ?
O3 Sm1 O2 91.38(11) . . ?
O3 Sm1 O4 100.13(10) . . ?
O3 Sm1 O8 145.08(10) . 1_455 ?
O3 Sm1 O9 73.93(9) . 1_455 ?
O3 Sm1 O13 78.19(9) . 1_655 ?
O3 Sm1 O15 80.45(10) . 1_655 ?
O4 Sm1 O1 87.38(10) . . ?
O4 Sm1 O8 79.43(9) . 1_455 ?
O4 Sm1 O13 140.10(10) . 1_655 ?
O4 Sm1 O15 70.39(10) . 1_655 ?
O8 Sm1 O13 124.15(9) 1_455 1_655 ?
O8 Sm1 O15 130.03(9) 1_455 1_655 ?
O9 Sm1 O1 138.05(10) 1_455 . ?
O9 Sm1 O2 80.83(11) 1_455 . ?
O9 Sm1 O4 78.38(10) 1_455 . ?
O9 Sm1 O8 71.80(9) 1_455 1_455 ?
O9 Sm1 O13 136.29(9) 1_455 1_655 ?
O9 Sm1 O15 134.98(10) 1_455 1_655 ?
O15 Sm1 O13 70.04(9) 1_655 1_655 ?
O12 S1 O13 112.8(2) . . ?
O12 S1 O14 113.4(2) . . ?
O12 S1 C12 106.25(18) . . ?
O13 S1 C12 107.02(17) . . ?
O14 S1 O13 112.02(18) . . ?
O14 S1 C12 104.70(19) . . ?
O6 S2 O8 111.36(17) . . ?
O6 S2 C4 105.87(17) . . ?
O7 S2 O6 113.19(19) . . ?
O7 S2 O8 113.86(17) . . ?
O7 S2 C4 105.93(18) . . ?
O8 S2 C4 105.86(18) . . ?
Sm1 O1 H1A 110.2 . . ?
Sm1 O1 H1B 109.8 . . ?
H1A O1 H1B 108.7 . . ?
Sm1 O2 H2A 109.6 . . ?
Sm1 O2 H2B 109.6 . . ?
H2A O2 H2B 109.0 . . ?
C1 O3 Sm1 155.7(3) . . ?
C9 O4 Sm1 173.9(3) . . ?
S2 O8 Sm1 139.89(16) . 1_655 ?
C8 O9 Sm1 150.9(3) . 1_655 ?
S1 O13 Sm1 146.52(17) . 1_455 ?
C16 O15 Sm1 144.8(3) . 1_455 ?
O3 C1 C2 117.0(4) . . ?
O5 C1 O3 124.5(4) . . ?
O5 C1 C2 118.4(4) . . ?
C3 C2 C1 121.0(3) . . ?
C7 C2 C1 120.7(4) . . ?
C7 C2 C3 118.2(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 S2 118.5(3) . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 S2 121.5(3) . . ?
C4 C5 C8 123.1(4) . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C8 118.3(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.6(4) . . ?
C6 C7 H7 119.2 . . ?
O9 C8 O10 123.4(4) . . ?
O9 C8 C5 119.9(4) . . ?
O10 C8 C5 116.7(4) . . ?
O4 C9 O11 124.1(4) . . ?
O4 C9 C10 121.6(4) . . ?
O11 C9 C10 114.3(4) . . ?
C11 C10 C9 119.5(4) . . ?
C15 C10 C9 120.7(4) . . ?
C15 C10 C11 119.9(4) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 S1 118.8(3) . . ?
C11 C12 C13 120.2(4) . . ?
C13 C12 S1 120.9(3) . . ?
C12 C13 C16 123.0(4) . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 C16 117.8(4) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.5(4) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
O15 C16 O16 123.2(4) . . ?
O15 C16 C13 120.6(4) . . ?
O16 C16 C13 116.2(4) . . ?
H21A O21 H21B 109.5 . . ?
H20A O20 H20B 109.4 . . ?
H17A O17 H17B 109.5 . . ?
H18A O18 H18B 109.5 . . ?
H19A O19 H19B 109.5 . . ?
C21 N1 C17 119.4(4) . . ?
N1 C17 H17 119.3 . . ?
N1 C17 C18 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C19 120.8(5) . 2_556 ?
C20 C19 C18 116.9(4) . . ?
C20 C19 C19 122.3(5) . 2_556 ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.7 . . ?
N1 C21 C20 121.9(5) . . ?
N1 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C22 N2 C26 119.6(4) . . ?
N2 C22 H22 119.2 . . ?
N2 C22 C23 121.5(5) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C24 121.7(6) . 2_775 ?
C25 C24 C23 116.3(4) . . ?
C25 C24 C24 122.0(6) . 2_775 ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
N2 C26 C25 121.3(5) . . ?
N2 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?

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
Sm1 O3 C1 O5 46.5(10) . . . . ?
Sm1 O3 C1 C2 -134.8(6) . . . . ?
Sm1 O9 C8 O10 165.6(4) 1_655 . . . ?
Sm1 O9 C8 C5 -13.3(9) 1_655 . . . ?
Sm1 O15 C16 O16 -170.7(3) 1_455 . . . ?
Sm1 O15 C16 C13 11.9(7) 1_455 . . . ?
S1 C12 C13 C14 176.9(3) . . . . ?
S1 C12 C13 C16 -3.9(6) . . . . ?
S2 C4 C5 C6 178.1(3) . . . . ?
S2 C4 C5 C8 -5.1(6) . . . . ?
O3 C1 C2 C3 5.5(6) . . . . ?
O3 C1 C2 C7 -171.2(4) . . . . ?
O4 C9 C10 C11 -6.8(6) . . . . ?
O4 C9 C10 C15 173.0(4) . . . . ?
O5 C1 C2 C3 -175.7(4) . . . . ?
O5 C1 C2 C7 7.6(6) . . . . ?
O6 S2 O8 Sm1 -172.5(2) . . . 1_655 ?
O6 S2 C4 C3 14.1(4) . . . . ?
O6 S2 C4 C5 -166.2(3) . . . . ?
O7 S2 O8 Sm1 58.1(3) . . . 1_655 ?
O7 S2 C4 C3 134.6(3) . . . . ?
O7 S2 C4 C5 -45.8(4) . . . . ?
O8 S2 C4 C3 -104.2(3) . . . . ?
O8 S2 C4 C5 75.5(4) . . . . ?
O11 C9 C10 C11 173.2(4) . . . . ?
O11 C9 C10 C15 -7.0(6) . . . . ?
O12 S1 O13 Sm1 -144.0(3) . . . 1_455 ?
O12 S1 C12 C11 5.1(4) . . . . ?
O12 S1 C12 C13 -172.7(3) . . . . ?
O13 S1 C12 C11 -115.6(3) . . . . ?
O13 S1 C12 C13 66.6(4) . . . . ?
O14 S1 O13 Sm1 86.7(3) . . . 1_455 ?
O14 S1 C12 C11 125.3(3) . . . . ?
O14 S1 C12 C13 -52.5(4) . . . . ?
C1 C2 C3 C4 -173.8(4) . . . . ?
C1 C2 C7 C6 174.9(4) . . . . ?
C2 C3 C4 S2 178.7(3) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C2 C7 C6 -1.9(7) . . . . ?
C3 C4 C5 C6 -2.2(6) . . . . ?
C3 C4 C5 C8 174.6(4) . . . . ?
C4 S2 O8 Sm1 -57.9(3) . . . 1_655 ?
C4 C5 C6 C7 3.3(6) . . . . ?
C4 C5 C8 O9 -48.4(6) . . . . ?
C4 C5 C8 O10 132.6(4) . . . . ?
C5 C6 C7 C2 -1.3(7) . . . . ?
C6 C5 C8 O9 128.4(4) . . . . ?
C6 C5 C8 O10 -50.6(6) . . . . ?
C7 C2 C3 C4 3.0(6) . . . . ?
C8 C5 C6 C7 -173.6(4) . . . . ?
C9 C10 C11 C12 -177.6(4) . . . . ?
C9 C10 C15 C14 178.6(4) . . . . ?
C10 C11 C12 S1 -179.2(3) . . . . ?
C10 C11 C12 C13 -1.4(6) . . . . ?
C11 C10 C15 C14 -1.5(7) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C11 C12 C13 C16 178.3(4) . . . . ?
C12 S1 O13 Sm1 -27.5(4) . . . 1_455 ?
C12 C13 C14 C15 1.9(6) . . . . ?
C12 C13 C16 O15 -62.8(6) . . . . ?
C12 C13 C16 O16 119.6(4) . . . . ?
C13 C14 C15 C10 -0.7(7) . . . . ?
C14 C13 C16 O15 116.4(5) . . . . ?
C14 C13 C16 O16 -61.2(5) . . . . ?
C15 C10 C11 C12 2.6(6) . . . . ?
C16 C13 C14 C15 -177.2(4) . . . . ?
N1 C17 C18 C19 0.6(8) . . . . ?
C17 N1 C21 C20 0.4(9) . . . . ?
C17 C18 C19 C19 -179.3(5) . . . 2_556 ?
C17 C18 C19 C20 -1.3(8) . . . . ?
C18 C19 C20 C21 1.6(8) . . . . ?
C19 C19 C20 C21 179.5(6) 2_556 . . . ?
C19 C20 C21 N1 -1.2(10) . . . . ?
C21 N1 C17 C18 -0.1(8) . . . . ?
N2 C22 C23 C24 -1.8(10) . . . . ?
C22 N2 C26 C25 -0.2(9) . . . . ?
C22 C23 C24 C24 -178.6(6) . . . 2_775 ?
C22 C23 C24 C25 3.1(8) . . . . ?
C23 C24 C25 C26 -3.0(8) . . . . ?
C24 C24 C25 C26 178.7(6) 2_775 . . . ?
C24 C25 C26 N2 1.7(9) . . . . ?
C26 N2 C22 C23 0.2(9) . . . . ?


_olex2_date_sample_data_collection 2015-11-26
_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
;
