# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_exp_3063
_database_code_depnum_ccdc_archive 'CCDC 1989009'
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             2019-11-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_chemical_name_common            ?
_chemical_name_systematic        crystal-10
_chemical_formula_moiety         'C18 H14 N6 O8 Zn, 2.5(C3 H7 N O)'
_chemical_formula_sum            'C25.50 H31.50 N8.50 O10.50 Zn'
_chemical_formula_weight         690.46
_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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.6845(13)
_cell_length_b                   18.3664(15)
_cell_length_c                   21.3297(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.584(7)
_cell_angle_gamma                90.00
_cell_volume                     6039.8(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2588
_cell_measurement_temperature    102.4
_cell_measurement_theta_max      29.4583
_cell_measurement_theta_min      2.9427
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14600
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.95
_diffrn_ambient_temperature      102.4
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   -4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2647   96.0000   10.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   41.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -77.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772    0.0000    0.0000 108
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0280529000
_diffrn_orient_matrix_UB_12      -0.0262616000
_diffrn_orient_matrix_UB_13      -0.0173756000
_diffrn_orient_matrix_UB_21      -0.0350083000
_diffrn_orient_matrix_UB_22      0.0249615000
_diffrn_orient_matrix_UB_23      -0.0028251000
_diffrn_orient_matrix_UB_31      0.0104160000
_diffrn_orient_matrix_UB_32      0.0133561000
_diffrn_orient_matrix_UB_33      -0.0288763000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4346
_reflns_number_total             5925
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0285P)²+12.1620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C26, N9, C25, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C26 \\sim N9 \\sim C25 \\sim O11: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
4. Others
 Fixed Sof: C25(0.5) H25(0.5) H27A(0.5) H27B(0.5) H27C(0.5) O11(0.5) C26(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
5.b Me refined with riding coordinates:
 C27(H27A,H27B,H27C)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C5(H5), C10(H10), N2(H2), N3(H3), C17(H17), C19(H19),
 C16(H16), C14(H14), C9(H9), C25(H25), C22(H22)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C23(H23A,H23B,
 H23C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.06105(3) 0.10786(2) 0.902724(18) 0.01981(13) Uani 1 1 d . . .
O1 O -0.06203(16) 0.09861(13) 0.83597(11) 0.0235(6) Uani 1 1 d . . .
O4 O -0.01015(16) 0.18174(13) 0.54463(10) 0.0222(6) Uani 1 1 d . . .
O3 O 0.16131(16) 0.08767(14) 0.97438(11) 0.0245(6) Uani 1 1 d . . .
N4 N -0.10164(18) 0.19453(16) 0.64797(12) 0.0175(6) Uani 1 1 d . . .
C7 C 0.1718(2) -0.1006(2) 1.03014(16) 0.0233(8) Uani 1 1 d . . .
H7 H 0.1403 -0.1438 1.0253 0.028 Uiso 1 1 calc R . .
O9 O 0.09232(18) 0.15967(15) 1.12920(12) 0.0352(7) Uani 1 1 d . . .
N8 N -0.2958(2) 0.34848(17) 0.81303(13) 0.0249(7) Uani 1 1 d . . .
O7 O 0.01352(18) 0.51301(14) 0.61118(12) 0.0319(7) Uani 1 1 d . . .
N9 N 0.0000 0.4935(3) 0.7500 0.0345(12) Uani 1 2 d SU . .
C8 C 0.2510(2) -0.0983(2) 1.07075(16) 0.0240(9) Uani 1 1 d . . .
O5 O 0.2460(2) -0.22145(18) 1.08994(15) 0.0576(10) Uani 1 1 d . . .
N7 N 0.1323(2) 0.26982(17) 1.09688(13) 0.0241(7) Uani 1 1 d . . .
C15 C 0.0282(2) 0.4018(2) 0.56395(16) 0.0213(8) Uani 1 1 d . . .
C12 C -0.0824(2) 0.2623(2) 0.64452(15) 0.0200(8) Uani 1 1 d . . .
H12 H -0.1017 0.2942 0.6728 0.024 Uiso 1 1 calc R . .
C5 C 0.0561(2) -0.0479(2) 0.95329(15) 0.0203(8) Uani 1 1 d . . .
H5 H 0.0290 -0.0930 0.9523 0.024 Uiso 1 1 calc R . .
N1 N 0.01836(19) 0.00246(16) 0.91637(12) 0.0198(7) Uani 1 1 d . . .
O8 O 0.09503(18) 0.50690(15) 0.53956(13) 0.0357(7) Uani 1 1 d . . .
C2 C -0.1767(2) 0.0167(2) 0.79088(16) 0.0215(8) Uani 1 1 d . . .
H2A H -0.2189 -0.0007 0.8154 0.026 Uiso 1 1 calc R . .
H2B H -0.1648 -0.0226 0.7633 0.026 Uiso 1 1 calc R . .
O2 O -0.12546(16) 0.05717(13) 0.67213(11) 0.0249(6) Uani 1 1 d . . .
C10 C 0.2665(2) 0.0275(2) 1.04824(15) 0.0243(9) Uani 1 1 d . . .
H10 H 0.2981 0.0704 1.0558 0.029 Uiso 1 1 calc R . .
C11 C 0.1863(2) 0.0286(2) 1.00416(15) 0.0206(8) Uani 1 1 d . . .
C6 C 0.1382(2) -0.0388(2) 0.99615(15) 0.0208(8) Uani 1 1 d . . .
N2 N -0.05759(19) -0.01577(16) 0.87541(12) 0.0199(7) Uani 1 1 d . . .
H2 H -0.0801 -0.0585 0.8754 0.024 Uiso 1 1 calc R . .
C1 C -0.0945(2) 0.0370(2) 0.83553(15) 0.0176(8) Uani 1 1 d . . .
N3 N -0.14886(18) 0.17464(16) 0.69393(12) 0.0191(7) Uani 1 1 d . . .
H3 H -0.1711 0.2066 0.7157 0.023 Uiso 1 1 calc R . .
N5 N 0.2854(2) -0.1645(2) 1.10198(15) 0.0361(9) Uani 1 1 d . . .
C17 C 0.0467(2) 0.2901(2) 0.51174(16) 0.0229(8) Uani 1 1 d . . .
H17 H 0.0676 0.2648 0.4799 0.028 Uiso 1 1 calc R . .
C19 C 0.1294(3) 0.1980(2) 1.09479(17) 0.0288(9) Uani 1 1 d . . .
H19 H 0.1572 0.1747 1.0655 0.035 Uiso 1 1 calc R . .
C16 C 0.0614(2) 0.3628(2) 0.51700(16) 0.0241(9) Uani 1 1 d . . .
H16 H 0.0928 0.3864 0.4901 0.029 Uiso 1 1 calc R . .
C14 C -0.0176(2) 0.3671(2) 0.60382(16) 0.0221(8) Uani 1 1 d . . .
H14 H -0.0392 0.3941 0.6344 0.027 Uiso 1 1 calc R . .
C21 C 0.0886(3) 0.3095(2) 1.14122(17) 0.0324(10) Uani 1 1 d . . .
H21A H 0.0426 0.2801 1.1518 0.049 Uiso 1 1 calc R . .
H21B H 0.0649 0.3540 1.1217 0.049 Uiso 1 1 calc R . .
H21C H 0.1295 0.3206 1.1793 0.049 Uiso 1 1 calc R . .
C13 C -0.0328(2) 0.2924(2) 0.59972(15) 0.0193(8) Uani 1 1 d . . .
C18 C 0.0009(2) 0.2505(2) 0.55244(15) 0.0203(8) Uani 1 1 d . . .
C9 C 0.2986(2) -0.0338(2) 1.07975(16) 0.0277(9) Uani 1 1 d . . .
H9 H 0.3521 -0.0327 1.1071 0.033 Uiso 1 1 calc R . .
O10 O -0.2348(4) 0.2750(3) 0.7506(2) 0.114(2) Uani 1 1 d . . .
O6 O 0.3553(2) -0.16127(19) 1.13972(16) 0.0597(10) Uani 1 1 d . . .
C25 C 0.0716(17) 0.4607(15) 0.7545(13) 0.037(4) Uani 0.50 1 d PU A -1
H25 H 0.1217 0.4887 0.7581 0.045 Uiso 0.50 1 calc PR A -1
C3 C -0.2142(2) 0.0816(2) 0.75022(16) 0.0230(8) Uani 1 1 d . . .
H3A H -0.2718 0.0693 0.7274 0.028 Uiso 1 1 calc R . .
H3B H -0.2197 0.1226 0.7779 0.028 Uiso 1 1 calc R . .
C4 C -0.1583(2) 0.1033(2) 0.70293(15) 0.0193(8) Uani 1 1 d . . .
N6 N 0.0466(2) 0.47839(18) 0.57181(14) 0.0273(8) Uani 1 1 d . . .
C20 C 0.1769(3) 0.3123(2) 1.05567(18) 0.0339(10) Uani 1 1 d . . .
H20A H 0.2251 0.3372 1.0810 0.051 Uiso 1 1 calc R . .
H20B H 0.1376 0.3473 1.0328 0.051 Uiso 1 1 calc R . .
H20C H 0.1976 0.2806 1.0259 0.051 Uiso 1 1 calc R . .
C27 C 0.0000 0.5722(4) 0.7500 0.063(2) Uani 1 2 d S A .
H27A H 0.0461 0.5897 0.7825 0.095 Uiso 0.50 1 calc PR B -1
H27B H -0.0545 0.5897 0.7584 0.095 Uiso 0.50 1 calc PR B -1
H27C H 0.0084 0.5897 0.7091 0.095 Uiso 0.50 1 calc PR B -1
C24 C -0.2598(4) 0.3900(3) 0.8681(2) 0.0729(18) Uani 1 1 d . . .
H24A H -0.2718 0.3662 0.9056 0.109 Uiso 1 1 calc R . .
H24B H -0.2852 0.4378 0.8649 0.109 Uiso 1 1 calc R . .
H24C H -0.1982 0.3941 0.8708 0.109 Uiso 1 1 calc R . .
C22 C -0.2448(5) 0.3080(3) 0.7846(3) 0.083(2) Uani 1 1 d . . .
H22 H -0.1902 0.3137 0.8098 0.100 Uiso 1 1 calc R . .
C23 C -0.3868(3) 0.3407(3) 0.7983(3) 0.082(2) Uani 1 1 d . . .
H23A H -0.4050 0.3054 0.8263 0.123 Uiso 1 1 calc R . .
H23B H -0.4036 0.3248 0.7549 0.123 Uiso 1 1 calc R . .
H23C H -0.4137 0.3867 0.8036 0.123 Uiso 1 1 calc R . .
O11 O 0.0795(5) 0.3933(4) 0.7543(3) 0.055(2) Uani 0.50 1 d PU A -1
C26 C -0.0841(15) 0.4532(14) 0.7535(12) 0.036(4) Uani 0.50 1 d PU A -1
H26A H -0.0714 0.4031 0.7642 0.054 Uiso 0.50 1 calc PR A -1
H26B H -0.1224 0.4560 0.7130 0.054 Uiso 0.50 1 calc PR A -1
H26C H -0.1113 0.4751 0.7857 0.054 Uiso 0.50 1 calc PR 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
Zn1 O1 2.185(2) . ?
Zn1 O4 2.017(2) 2_556 ?
Zn1 O3 2.016(2) . ?
Zn1 N4 2.088(3) 2_556 ?
Zn1 N1 2.086(3) . ?
Zn1 O2 2.242(2) 2_556 ?
O1 C1 1.239(4) . ?
O4 Zn1 2.017(2) 2_556 ?
O4 C18 1.281(4) . ?
O3 C11 1.281(4) . ?
N4 Zn1 2.088(3) 2_556 ?
N4 C12 1.286(4) . ?
N4 N3 1.382(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(5) . ?
C7 C6 1.397(5) . ?
O9 C19 1.237(4) . ?
N8 C24 1.427(5) . ?
N8 C22 1.319(6) . ?
N8 C23 1.412(6) . ?
O7 N6 1.240(4) . ?
N9 C25 1.26(2) . ?
N9 C25 1.26(2) 2_556 ?
N9 C27 1.445(8) . ?
N9 C26 1.53(2) 2_556 ?
N9 C26 1.53(2) . ?
C8 N5 1.443(5) . ?
C8 C9 1.396(5) . ?
O5 N5 1.218(4) . ?
N7 C19 1.320(5) . ?
N7 C21 1.461(5) . ?
N7 C20 1.449(4) . ?
C15 C16 1.406(5) . ?
C15 C14 1.368(5) . ?
C15 N6 1.440(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.448(5) . ?
C5 H5 0.9300 . ?
C5 N1 1.287(4) . ?
C5 C6 1.445(5) . ?
N1 N2 1.383(4) . ?
O8 N6 1.232(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.503(5) . ?
C2 C3 1.528(5) . ?
O2 Zn1 2.242(2) 2_556 ?
O2 C4 1.241(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.425(5) . ?
C10 C9 1.359(5) . ?
C11 C6 1.443(5) . ?
N2 H2 0.8600 . ?
N2 C1 1.348(4) . ?
N3 H3 0.8600 . ?
N3 C4 1.336(4) . ?
N5 O6 1.237(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.357(5) . ?
C17 C18 1.424(5) . ?
C19 H19 0.9300 . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.393(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 C18 1.444(5) . ?
C9 H9 0.9300 . ?
O10 C22 0.980(6) . ?
C25 H25 0.9300 . ?
C25 O11 1.24(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.507(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 87.90(9) . 2_556 ?
O4 Zn1 O1 91.29(9) 2_556 . ?
O4 Zn1 N4 87.99(10) 2_556 2_556 ?
O4 Zn1 N1 112.12(10) 2_556 . ?
O4 Zn1 O2 162.13(9) 2_556 2_556 ?
O3 Zn1 O1 162.30(10) . . ?
O3 Zn1 O4 92.01(10) . 2_556 ?
O3 Zn1 N4 105.26(11) . 2_556 ?
O3 Zn1 N1 87.08(11) . . ?
O3 Zn1 O2 94.17(9) . 2_556 ?
N4 Zn1 O1 92.22(10) 2_556 . ?
N4 Zn1 O2 74.21(10) 2_556 2_556 ?
N1 Zn1 O1 75.58(10) . . ?
N1 Zn1 N4 156.31(10) . 2_556 ?
N1 Zn1 O2 84.96(10) . 2_556 ?
C1 O1 Zn1 112.8(2) . . ?
C18 O4 Zn1 130.4(2) . 2_556 ?
C11 O3 Zn1 131.1(2) . . ?
C12 N4 Zn1 127.7(2) . 2_556 ?
C12 N4 N3 117.3(3) . . ?
N3 N4 Zn1 114.8(2) . 2_556 ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C22 N8 C24 119.9(5) . . ?
C22 N8 C23 120.9(5) . . ?
C23 N8 C24 117.9(4) . . ?
C25 N9 C25 123(3) 2_556 . ?
C25 N9 C27 118.5(14) . . ?
C25 N9 C27 118.5(14) 2_556 . ?
C25 N9 C26 7(2) 2_556 . ?
C25 N9 C26 7(2) . 2_556 ?
C25 N9 C26 121.9(7) . . ?
C25 N9 C26 121.9(7) 2_556 2_556 ?
C27 N9 C26 119.0(11) . . ?
C27 N9 C26 119.0(11) . 2_556 ?
C26 N9 C26 122(2) . 2_556 ?
C7 C8 N5 118.9(4) . . ?
C7 C8 C9 120.6(4) . . ?
C9 C8 N5 120.4(3) . . ?
C19 N7 C21 120.2(3) . . ?
C19 N7 C20 122.3(3) . . ?
C20 N7 C21 117.4(3) . . ?
C16 C15 N6 119.2(3) . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 N6 119.9(3) . . ?
N4 C12 H12 117.7 . . ?
N4 C12 C13 124.6(3) . . ?
C13 C12 H12 117.7 . . ?
N1 C5 H5 118.0 . . ?
N1 C5 C6 124.0(3) . . ?
C6 C5 H5 118.0 . . ?
C5 N1 Zn1 129.0(3) . . ?
C5 N1 N2 117.3(3) . . ?
N2 N1 Zn1 113.4(2) . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.2(3) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C4 O2 Zn1 112.2(2) . 2_556 ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C9 C10 C11 122.8(4) . . ?
O3 C11 C10 119.5(3) . . ?
O3 C11 C6 124.1(3) . . ?
C10 C11 C6 116.4(3) . . ?
C7 C6 C5 116.2(3) . . ?
C7 C6 C11 119.7(3) . . ?
C11 C6 C5 124.1(3) . . ?
N1 N2 H2 121.8 . . ?
C1 N2 N1 116.4(3) . . ?
C1 N2 H2 121.8 . . ?
O1 C1 C2 122.3(3) . . ?
O1 C1 N2 121.6(3) . . ?
N2 C1 C2 116.1(3) . . ?
N4 N3 H3 121.7 . . ?
C4 N3 N4 116.7(3) . . ?
C4 N3 H3 121.7 . . ?
O5 N5 C8 119.5(3) . . ?
O5 N5 O6 122.3(4) . . ?
O6 N5 C8 118.1(4) . . ?
C16 C17 H17 118.3 . . ?
C16 C17 C18 123.3(3) . . ?
C18 C17 H17 118.3 . . ?
O9 C19 N7 124.4(4) . . ?
O9 C19 H19 117.8 . . ?
N7 C19 H19 117.8 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C14 H14 119.2 . . ?
C15 C14 C13 121.5(3) . . ?
C13 C14 H14 119.2 . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C13 C12 116.2(3) . . ?
C14 C13 C18 119.3(3) . . ?
C18 C13 C12 124.6(3) . . ?
O4 C18 C17 119.7(3) . . ?
O4 C18 C13 124.0(3) . . ?
C17 C18 C13 116.4(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
N9 C25 H25 117.9 . . ?
O11 C25 N9 124(2) . . ?
O11 C25 H25 117.9 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.1(3) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
O2 C4 N3 121.7(3) . . ?
O2 C4 C3 121.5(3) . . ?
N3 C4 C3 116.7(3) . . ?
O7 N6 C15 118.7(3) . . ?
O8 N6 O7 122.5(3) . . ?
O8 N6 C15 118.8(3) . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C27 H27A 109.5 . . ?
N9 C27 H27B 109.5 . . ?
N9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C22 H22 104.0 . . ?
O10 C22 N8 152.0(9) . . ?
O10 C22 H22 104.0 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C26 H26A 109.5 . . ?
N9 C26 H26B 109.5 . . ?
N9 C26 H26C 109.5 . . ?

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
Zn1 O1 C1 C2 -176.7(2) . . . . ?
Zn1 O1 C1 N2 3.3(4) . . . . ?
Zn1 O4 C18 C17 173.7(2) 2_556 . . . ?
Zn1 O4 C18 C13 -8.2(5) 2_556 . . . ?
Zn1 O3 C11 C10 172.3(2) . . . . ?
Zn1 O3 C11 C6 -7.6(5) . . . . ?
Zn1 N4 C12 C13 5.2(5) 2_556 . . . ?
Zn1 N4 N3 C4 3.8(4) 2_556 . . . ?
Zn1 N1 N2 C1 -3.0(3) . . . . ?
Zn1 O2 C4 N3 -4.7(4) 2_556 . . . ?
Zn1 O2 C4 C3 172.5(2) 2_556 . . . ?
O1 Zn1 O3 C11 20.3(5) . . . . ?
O1 Zn1 N1 C5 177.3(3) . . . . ?
O1 Zn1 N1 N2 3.3(2) . . . . ?
O4 Zn1 O1 C1 -116.1(2) 2_556 . . . ?
O4 Zn1 O3 C11 120.9(3) 2_556 . . . ?
O4 Zn1 N1 C5 -97.3(3) 2_556 . . . ?
O4 Zn1 N1 N2 88.8(2) 2_556 . . . ?
O3 Zn1 O1 C1 -15.4(4) . . . . ?
O3 Zn1 N1 C5 -6.3(3) . . . . ?
O3 Zn1 N1 N2 179.8(2) . . . . ?
O3 C11 C6 C7 178.9(3) . . . . ?
O3 C11 C6 C5 0.4(5) . . . . ?
N4 Zn1 O1 C1 155.8(2) 2_556 . . . ?
N4 Zn1 O3 C11 -150.6(3) 2_556 . . . ?
N4 Zn1 N1 C5 116.4(3) 2_556 . . . ?
N4 Zn1 N1 N2 -57.6(4) 2_556 . . . ?
N4 C12 C13 C14 -179.2(3) . . . . ?
N4 C12 C13 C18 0.7(6) . . . . ?
N4 N3 C4 O2 0.8(5) . . . . ?
N4 N3 C4 C3 -176.4(3) . . . . ?
C7 C8 N5 O5 3.1(5) . . . . ?
C7 C8 N5 O6 -177.9(3) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C8 C7 C6 C5 177.9(3) . . . . ?
C8 C7 C6 C11 -0.8(5) . . . . ?
C15 C14 C13 C12 -179.8(3) . . . . ?
C15 C14 C13 C18 0.2(5) . . . . ?
C12 N4 N3 C4 -171.1(3) . . . . ?
C12 C13 C18 O4 0.6(6) . . . . ?
C12 C13 C18 C17 178.8(3) . . . . ?
C5 N1 N2 C1 -177.7(3) . . . . ?
N1 Zn1 O1 C1 -3.6(2) . . . . ?
N1 Zn1 O3 C11 8.8(3) . . . . ?
N1 C5 C6 C7 -176.6(3) . . . . ?
N1 C5 C6 C11 2.0(5) . . . . ?
N1 N2 C1 O1 -0.4(5) . . . . ?
N1 N2 C1 C2 179.6(3) . . . . ?
C2 C3 C4 O2 42.4(4) . . . . ?
C2 C3 C4 N3 -140.3(3) . . . . ?
O2 Zn1 O1 C1 81.7(2) 2_556 . . . ?
O2 Zn1 O3 C11 -75.9(3) 2_556 . . . ?
O2 Zn1 N1 C5 88.2(3) 2_556 . . . ?
O2 Zn1 N1 N2 -85.8(2) 2_556 . . . ?
C10 C11 C6 C7 -1.0(5) . . . . ?
C10 C11 C6 C5 -179.5(3) . . . . ?
C11 C10 C9 C8 -2.0(5) . . . . ?
C6 C7 C8 N5 -176.4(3) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C6 C5 N1 Zn1 2.7(5) . . . . ?
C6 C5 N1 N2 176.4(3) . . . . ?
C1 C2 C3 C4 68.6(4) . . . . ?
N3 N4 C12 C13 179.4(3) . . . . ?
N5 C8 C9 C10 177.8(3) . . . . ?
C16 C15 C14 C13 0.3(5) . . . . ?
C16 C15 N6 O7 176.5(3) . . . . ?
C16 C15 N6 O8 -4.1(5) . . . . ?
C16 C17 C18 O4 -179.8(3) . . . . ?
C16 C17 C18 C13 2.0(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C14 C15 N6 O7 -6.4(5) . . . . ?
C14 C15 N6 O8 173.0(3) . . . . ?
C14 C13 C18 O4 -179.5(3) . . . . ?
C14 C13 C18 C17 -1.3(5) . . . . ?
C21 N7 C19 O9 -1.0(6) . . . . ?
C18 C17 C16 C15 -1.5(6) . . . . ?
C9 C8 N5 O5 -174.6(4) . . . . ?
C9 C8 N5 O6 4.5(5) . . . . ?
C9 C10 C11 O3 -177.5(3) . . . . ?
C9 C10 C11 C6 2.4(5) . . . . ?
C25 N9 C25 O11 0.8(16) 2_556 . . . ?
C3 C2 C1 O1 -2.4(5) . . . . ?
C3 C2 C1 N2 177.6(3) . . . . ?
N6 C15 C16 C17 177.3(3) . . . . ?
N6 C15 C14 C13 -176.7(3) . . . . ?
C20 N7 C19 O9 179.8(3) . . . . ?
C27 N9 C25 O11 -179.2(16) . . . . ?
C24 N8 C22 O10 -177.4(11) . . . . ?
C23 N8 C22 O10 15.4(14) . . . . ?
C26 N9 C25 O11 -83(20) 2_556 . . . ?
C26 N9 C25 O11 9(4) . . . . ?

_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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1989010'
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             2019-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'HAN 10'
_chemical_formula_moiety         'C36 H28 Cd2 N12 O16, C3 H7 N O, H2 O, 2(O)'
_chemical_formula_sum            'C39 H37 Cd2 N13 O21'
_chemical_formula_weight         1248.61
_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'
Cd Cd -0.8075 1.2024 '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'

_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                   12.091(2)
_cell_length_b                   12.459(3)
_cell_length_c                   17.130(3)
_cell_angle_alpha                90.42(3)
_cell_angle_beta                 104.13(3)
_cell_angle_gamma                95.41(3)
_cell_volume                     2490.0(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.481
_cell_measurement_theta_min      2.019
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37516
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.481
_diffrn_reflns_theta_min         2.019
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13260
_reflns_number_total             16247
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         16247
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0936P)²+1.6395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2AA-O1AA
 2.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1AA) \\sim Ueq, Uanis(O2AA) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
4.a Riding coordinates:
 N10(H10), N4(H4), N3(H3), N9(H9), O18(H18A,H18B)
4.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C9(H9A,H9B), C10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C7(H7), C3(H3A), C6(H6), C12(H12), C36(H36), C30(H30), C16(H16),
 C21(H21), C2(H2), C14(H14), C17(H17), C25(H25), C20(H20), C34(H34), C33(H33),
 C39(H39)
4.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.72145(2) 0.60630(2) 0.43965(2) 0.02611(8) Uani 1 1 d . . . . .
Cd2 Cd 0.58713(2) 0.72714(2) 0.05954(2) 0.02534(8) Uani 1 1 d . . . . .
N11 N 0.6532(2) 0.5630(2) 0.04349(17) 0.0240(5) Uani 1 1 d . . . . .
N2 N 0.5314(3) 0.8849(2) 0.10192(17) 0.0252(5) Uani 1 1 d . . . . .
O3 O 0.6807(2) 0.7671(2) -0.03382(16) 0.0304(5) Uani 1 1 d . . . . .
N10 N 0.6123(3) 0.4809(2) 0.08663(17) 0.0242(5) Uani 1 1 d . . . . .
H10 H 0.587697 0.419066 0.057499 0.029 Uiso 1 1 d R . . . .
O7 O 0.7264(3) 0.7997(2) 0.17115(17) 0.0358(6) Uani 1 1 d . . . . .
O9 O 0.6166(2) 0.5106(2) 0.32212(15) 0.0302(5) Uani 1 1 d . . . . .
O8 O 0.5153(2) 0.5989(2) 0.13923(16) 0.0304(5) Uani 1 1 d . . . . .
O4 O 0.4136(2) 0.72805(19) -0.02532(16) 0.0291(5) Uani 1 1 d . . . . .
O12 O 0.7596(2) 0.7675(2) 0.37878(17) 0.0335(6) Uani 1 1 d . . . . .
N8 N 0.5250(3) 0.6047(2) 0.42815(17) 0.0265(6) Uani 1 1 d . . . . .
N5 N 0.8735(2) 0.5937(2) 0.38186(17) 0.0250(5) Uani 1 1 d . . . . .
O10 O 0.7978(2) 0.4654(2) 0.50307(16) 0.0314(5) Uani 1 1 d . . . . .
C31 C 0.5249(3) 0.7005(3) 0.5526(2) 0.0284(7) Uani 1 1 d . . . . .
O11 O 0.7237(2) 0.6905(3) 0.55258(18) 0.0417(7) Uani 1 1 d . . . . .
N4 N 0.8976(2) 0.6838(2) 0.33980(18) 0.0253(5) Uani 1 1 d . . . . .
H4 H 0.970470 0.697559 0.336082 0.030 Uiso 1 1 d R . . . .
N3 N 0.6101(3) 0.9320(2) 0.16920(18) 0.0284(6) Uani 1 1 d . . . . .
H3 H 0.616091 1.004436 0.173776 0.034 Uiso 1 1 d R . . . .
N9 N 0.4572(3) 0.5538(3) 0.35838(18) 0.0278(6) Uani 1 1 d . . . . .
H9 H 0.389241 0.520558 0.361740 0.033 Uiso 1 1 d R . . . .
C26 C 0.5426(3) 0.5066(2) 0.13306(19) 0.0223(6) Uani 1 1 d . . . . .
C27 C 0.5001(3) 0.4123(3) 0.1766(2) 0.0247(6) Uani 1 1 d . . . . .
H27A H 0.565098 0.376920 0.206112 0.030 Uiso 1 1 calc R . . . .
H27B H 0.451661 0.360398 0.137500 0.030 Uiso 1 1 calc R . . . .
C24 C 0.8658(3) 0.5685(3) -0.0744(2) 0.0284(7) Uani 1 1 d . . . . .
H24 H 0.886327 0.499834 -0.060356 0.034 Uiso 1 1 calc R . . . .
C22 C 0.7548(3) 0.7201(3) -0.0613(2) 0.0272(6) Uani 1 1 d . . . . .
O2 O 1.0380(3) 0.6242(3) -0.21218(18) 0.0412(7) Uani 1 1 d . . . . .
C29 C 0.5106(3) 0.5072(3) 0.3084(2) 0.0238(6) Uani 1 1 d . . . . .
C32 C 0.6475(3) 0.7218(3) 0.5856(2) 0.0310(7) Uani 1 1 d . . . . .
C23 C 0.7826(3) 0.6112(3) -0.0426(2) 0.0255(6) Uani 1 1 d . . . . .
C5 C 0.3513(3) 0.8997(2) 0.0031(2) 0.0247(6) Uani 1 1 d . . . . .
C8 C 0.7056(3) 0.8838(3) 0.2007(2) 0.0275(7) Uani 1 1 d . . . . .
C7 C 0.4425(3) 0.9348(3) 0.0729(2) 0.0269(6) Uani 1 1 d . . . . .
H7 H 0.436444 0.998907 0.098972 0.032 Uiso 1 1 calc R . . . .
O14 O 1.0417(3) 0.1456(3) 0.3344(2) 0.0452(7) Uani 1 1 d . . . . .
C3 C 0.2506(3) 0.7847(3) -0.1133(2) 0.0280(7) Uani 1 1 d . . . . .
H3A H 0.246431 0.724181 -0.146361 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2638(3) 0.9701(3) -0.0186(2) 0.0293(7) Uani 1 1 d . . . . .
H6 H 0.267407 1.032921 0.011977 0.035 Uiso 1 1 calc R . . . .
C12 C 0.9253(3) 0.5105(3) 0.3740(2) 0.0256(6) Uani 1 1 d . . . . .
H12 H 0.973452 0.514540 0.339061 0.031 Uiso 1 1 calc R . . . .
C36 C 0.4488(3) 0.7377(3) 0.5949(2) 0.0313(7) Uani 1 1 d . . . . .
H36 H 0.370145 0.723362 0.574103 0.038 Uiso 1 1 calc R . . . .
C18 C 0.8538(3) 0.3930(3) 0.4782(2) 0.0272(6) Uani 1 1 d . . . . .
C4 C 0.3430(3) 0.8016(3) -0.0437(2) 0.0232(6) Uani 1 1 d . . . . .
C13 C 0.9142(3) 0.4101(3) 0.4157(2) 0.0264(6) Uani 1 1 d . . . . .
C30 C 0.4709(3) 0.6426(3) 0.4772(2) 0.0289(7) Uani 1 1 d . . . . .
H30 H 0.391302 0.631709 0.463038 0.035 Uiso 1 1 calc R . . . .
C11 C 0.8402(3) 0.7700(3) 0.3452(2) 0.0265(6) Uani 1 1 d . . . . .
C19 C 0.9179(3) 0.6264(3) -0.1262(2) 0.0301(7) Uani 1 1 d . . . . .
C28 C 0.4325(3) 0.4478(3) 0.2351(2) 0.0264(6) Uani 1 1 d . . . . .
H28A H 0.376341 0.494467 0.207945 0.032 Uiso 1 1 calc R . . . .
H28B H 0.391768 0.384920 0.252052 0.032 Uiso 1 1 calc R . . . .
C35 C 0.4899(3) 0.7948(3) 0.6667(2) 0.0318(7) Uani 1 1 d . . . . .
C9 C 0.7854(3) 0.9403(3) 0.2740(2) 0.0310(7) Uani 1 1 d . . . . .
H9A H 0.742690 0.953868 0.313526 0.037 Uiso 1 1 calc R . . . .
H9B H 0.817037 1.009250 0.258910 0.037 Uiso 1 1 calc R . . . .
C1 C 0.1734(3) 0.9456(3) -0.0850(2) 0.0296(7) Uani 1 1 d . . . . .
C16 C 0.9155(3) 0.2103(3) 0.4925(2) 0.0326(7) Uani 1 1 d . . . . .
H16 H 0.916384 0.144342 0.517593 0.039 Uiso 1 1 calc R . . . .
N12 N 1.0054(3) 0.5802(3) -0.1556(2) 0.0345(7) Uani 1 1 d . . . . .
C21 C 0.8107(3) 0.7758(3) -0.1151(2) 0.0311(7) Uani 1 1 d . . . . .
H21 H 0.794452 0.845879 -0.128112 0.037 Uiso 1 1 calc R . . . .
C2 C 0.1672(3) 0.8539(3) -0.1339(2) 0.0299(7) Uani 1 1 d . . . . .
H2 H 0.107503 0.840107 -0.179701 0.036 Uiso 1 1 calc R . . . .
C14 C 0.9712(3) 0.3268(3) 0.3934(2) 0.0295(7) Uani 1 1 d . . . . .
H14 H 1.009584 0.337632 0.352732 0.035 Uiso 1 1 calc R . . . .
C10 C 0.8827(3) 0.8733(3) 0.3111(2) 0.0291(7) Uani 1 1 d . . . . .
H10A H 0.922138 0.855627 0.270448 0.035 Uiso 1 1 calc R . . . .
H10B H 0.937320 0.915556 0.353794 0.035 Uiso 1 1 calc R . . . .
N6 N 1.0277(3) 0.1433(3) 0.4033(2) 0.0390(8) Uani 1 1 d . . . . .
C17 C 0.8589(3) 0.2913(3) 0.5156(2) 0.0319(7) Uani 1 1 d . . . . .
H17 H 0.822665 0.279064 0.557256 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7291(3) 0.5389(3) 0.0065(2) 0.0260(6) Uani 1 1 d . . . . .
H25 H 0.751251 0.469276 0.011671 0.031 Uiso 1 1 calc R . . . .
C15 C 0.9717(3) 0.2288(3) 0.4306(2) 0.0307(7) Uani 1 1 d . . . . .
C20 C 0.8879(3) 0.7303(3) -0.1487(2) 0.0340(8) Uani 1 1 d . . . . .
H20 H 0.920046 0.767631 -0.185872 0.041 Uiso 1 1 calc R . . . .
C34 C 0.6091(4) 0.8194(4) 0.6993(3) 0.0407(9) Uani 1 1 d . . . . .
H34 H 0.635826 0.859916 0.747132 0.049 Uiso 1 1 calc R . . . .
C33 C 0.6843(4) 0.7830(4) 0.6599(2) 0.0381(9) Uani 1 1 d . . . . .
H33 H 0.762416 0.798490 0.682308 0.046 Uiso 1 1 calc R . . . .
N13 N 0.1327(3) 0.7201(3) 0.1433(2) 0.0383(8) Uani 1 1 d . . . . .
C37 C 0.0991(4) 0.7463(4) 0.0586(3) 0.0435(10) Uani 1 1 d . . . . .
H37A H 0.136472 0.815396 0.050763 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.017491 0.748442 0.042471 0.065 Uiso 1 1 calc GR . . . .
H37C H 0.121001 0.692278 0.026645 0.065 Uiso 1 1 calc GR . . . .
C39 C 0.0569(4) 0.7115(3) 0.1876(3) 0.0385(9) Uani 1 1 d . . . . .
H39 H -0.018278 0.722624 0.162483 0.046 Uiso 1 1 calc R . . . .
C38 C 0.2546(4) 0.7060(5) 0.1772(3) 0.0564(13) Uani 1 1 d . . . . .
H38A H 0.269246 0.634629 0.163746 0.085 Uiso 1 1 calc GR . . . .
H38B H 0.272521 0.715963 0.234721 0.085 Uiso 1 1 calc GR . . . .
H38C H 0.301388 0.758126 0.155275 0.085 Uiso 1 1 calc GR . . . .
O16 O 0.4507(3) 0.8726(3) 0.77738(18) 0.0489(8) Uani 1 1 d . . . . .
O5 O 0.0084(3) 1.0005(3) -0.1674(2) 0.0499(8) Uani 1 1 d . . . . .
N1 N 0.0835(3) 1.0173(3) -0.1040(2) 0.0415(8) Uani 1 1 d . . . . .
O15 O 0.3070(3) 0.8192(4) 0.6781(2) 0.0635(11) Uani 1 1 d . . . . .
N7 N 0.4118(3) 0.8312(3) 0.7090(2) 0.0392(8) Uani 1 1 d . . . . .
O6 O 0.0856(4) 1.0924(3) -0.0568(3) 0.0752(14) Uani 1 1 d . . . . .
O1 O 1.0460(3) 0.5006(3) -0.1235(2) 0.0505(8) Uani 1 1 d . . . . .
O17 O 0.0782(3) 0.6897(3) 0.26051(19) 0.0456(8) Uani 1 1 d . . . . .
O13 O 1.0562(3) 0.0701(3) 0.4494(2) 0.0552(9) Uani 1 1 d . . . . .
O18 O 0.2196(2) 0.5340(3) 0.33607(18) 0.0412(7) Uani 1 1 d . . . . .
H18A H 0.177580 0.580800 0.312306 0.049 Uiso 1 1 d R . . . .
H18B H 0.215680 0.532870 0.384956 0.049 Uiso 1 1 d R . . . .
O1AA O 0.2697(12) 0.9602(11) 0.1986(8) 0.253(6) Uani 1 1 d D U . . .
O2AA O 0.3193(19) 0.9081(18) 0.3525(10) 0.376(10) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O9 2.349(3) . ?
Cd1 O12 2.329(3) . ?
Cd1 N8 2.334(3) . ?
Cd1 N5 2.307(3) . ?
Cd1 O10 2.227(3) . ?
Cd1 O11 2.186(3) . ?
Cd2 N11 2.304(3) . ?
Cd2 N2 2.305(3) . ?
Cd2 O3 2.208(3) . ?
Cd2 O7 2.329(3) . ?
Cd2 O8 2.349(3) . ?
Cd2 O4 2.243(3) . ?
N11 N10 1.389(4) . ?
N11 C25 1.291(4) . ?
N2 N3 1.389(4) . ?
N2 C7 1.288(4) . ?
O3 C22 1.291(4) . ?
N10 C26 1.350(4) . ?
O7 C8 1.232(4) . ?
O9 C29 1.242(4) . ?
O8 C26 1.236(4) . ?
O4 C4 1.300(4) . ?
O12 C11 1.244(4) . ?
N8 N9 1.384(4) . ?
N8 C30 1.295(4) . ?
N5 N4 1.384(4) . ?
N5 C12 1.284(4) . ?
O10 C18 1.305(4) . ?
C31 C32 1.450(5) . ?
C31 C36 1.410(5) . ?
C31 C30 1.449(5) . ?
O11 C32 1.280(5) . ?
N4 C11 1.347(4) . ?
N3 C8 1.347(4) . ?
N9 C29 1.349(4) . ?
C26 C27 1.513(5) . ?
C27 C28 1.526(5) . ?
C24 C23 1.398(5) . ?
C24 C19 1.379(5) . ?
C22 C23 1.449(5) . ?
C22 C21 1.419(5) . ?
O2 N12 1.244(4) . ?
C29 C28 1.513(5) . ?
C32 C33 1.431(5) . ?
C23 C25 1.450(5) . ?
C5 C7 1.448(5) . ?
C5 C6 1.420(5) . ?
C5 C4 1.438(4) . ?
C8 C9 1.507(5) . ?
O14 N6 1.234(5) . ?
C3 C4 1.420(5) . ?
C3 C2 1.370(5) . ?
C6 C1 1.381(5) . ?
C12 C13 1.456(5) . ?
C36 C35 1.373(5) . ?
C18 C13 1.442(5) . ?
C18 C17 1.425(5) . ?
C13 C14 1.399(5) . ?
C11 C10 1.514(5) . ?
C19 N12 1.441(5) . ?
C19 C20 1.409(5) . ?
C35 C34 1.416(6) . ?
C35 N7 1.425(5) . ?
C9 C10 1.521(5) . ?
C1 C2 1.397(5) . ?
C1 N1 1.449(5) . ?
C16 C17 1.379(6) . ?
C16 C15 1.401(6) . ?
N12 O1 1.224(5) . ?
C21 C20 1.370(6) . ?
C14 C15 1.382(5) . ?
N6 C15 1.447(5) . ?
N6 O13 1.230(5) . ?
C34 C33 1.364(6) . ?
N13 C37 1.457(6) . ?
N13 C39 1.323(5) . ?
N13 C38 1.474(6) . ?
C39 O17 1.249(5) . ?
O16 N7 1.239(4) . ?
O5 N1 1.235(5) . ?
N1 O6 1.227(5) . ?
O15 N7 1.243(5) . ?

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
O12 Cd1 O9 96.97(10) . . ?
O12 Cd1 N8 101.24(10) . . ?
N8 Cd1 O9 69.37(10) . . ?
N5 Cd1 O9 83.39(10) . . ?
N5 Cd1 O12 70.22(10) . . ?
N5 Cd1 N8 150.51(10) . . ?
O10 Cd1 O9 96.55(10) . . ?
O10 Cd1 O12 144.98(10) . . ?
O10 Cd1 N8 113.76(11) . . ?
O10 Cd1 N5 79.47(10) . . ?
O11 Cd1 O9 149.12(10) . . ?
O11 Cd1 O12 92.04(12) . . ?
O11 Cd1 N8 79.92(11) . . ?
O11 Cd1 N5 127.35(11) . . ?
O11 Cd1 O10 92.67(12) . . ?
N11 Cd2 N2 168.86(10) . . ?
N11 Cd2 O7 100.78(10) . . ?
N11 Cd2 O8 70.07(9) . . ?
N2 Cd2 O7 70.85(10) . . ?
N2 Cd2 O8 102.13(10) . . ?
O3 Cd2 N11 80.13(10) . . ?
O3 Cd2 N2 107.93(10) . . ?
O3 Cd2 O7 98.33(11) . . ?
O3 Cd2 O8 149.94(9) . . ?
O3 Cd2 O4 94.15(10) . . ?
O7 Cd2 O8 91.17(10) . . ?
O4 Cd2 N11 107.87(10) . . ?
O4 Cd2 N2 79.70(10) . . ?
O4 Cd2 O7 150.31(9) . . ?
O4 Cd2 O8 91.33(10) . . ?
N10 N11 Cd2 114.09(19) . . ?
C25 N11 Cd2 129.6(2) . . ?
C25 N11 N10 116.0(3) . . ?
N3 N2 Cd2 112.2(2) . . ?
C7 N2 Cd2 130.7(2) . . ?
C7 N2 N3 117.0(3) . . ?
C22 O3 Cd2 133.7(2) . . ?
C26 N10 N11 117.4(3) . . ?
C8 O7 Cd2 115.5(2) . . ?
C29 O9 Cd1 116.3(2) . . ?
C26 O8 Cd2 115.3(2) . . ?
C4 O4 Cd2 133.0(2) . . ?
C11 O12 Cd1 115.6(2) . . ?
N9 N8 Cd1 114.1(2) . . ?
C30 N8 Cd1 129.9(2) . . ?
C30 N8 N9 116.0(3) . . ?
N4 N5 Cd1 113.7(2) . . ?
C12 N5 Cd1 128.4(2) . . ?
C12 N5 N4 117.0(3) . . ?
C18 O10 Cd1 129.6(2) . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 C30 115.2(3) . . ?
C30 C31 C32 125.1(3) . . ?
C32 O11 Cd1 135.3(3) . . ?
C11 N4 N5 117.4(3) . . ?
C8 N3 N2 119.1(3) . . ?
C29 N9 N8 117.6(3) . . ?
N10 C26 C27 114.0(3) . . ?
O8 C26 N10 123.0(3) . . ?
O8 C26 C27 122.9(3) . . ?
C26 C27 C28 111.8(3) . . ?
C19 C24 C23 121.2(3) . . ?
O3 C22 C23 123.9(3) . . ?
O3 C22 C21 119.1(3) . . ?
C21 C22 C23 117.0(3) . . ?
O9 C29 N9 122.5(3) . . ?
O9 C29 C28 121.9(3) . . ?
N9 C29 C28 115.6(3) . . ?
O11 C32 C31 124.6(3) . . ?
O11 C32 C33 118.6(4) . . ?
C33 C32 C31 116.8(3) . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 C25 115.4(3) . . ?
C22 C23 C25 125.3(3) . . ?
C6 C5 C7 115.1(3) . . ?
C6 C5 C4 119.2(3) . . ?
C4 C5 C7 125.7(3) . . ?
O7 C8 N3 122.3(3) . . ?
O7 C8 C9 122.4(3) . . ?
N3 C8 C9 115.3(3) . . ?
N2 C7 C5 125.6(3) . . ?
C2 C3 C4 122.8(3) . . ?
C1 C6 C5 120.1(3) . . ?
N5 C12 C13 124.8(3) . . ?
C35 C36 C31 120.6(4) . . ?
O10 C18 C13 124.0(3) . . ?
O10 C18 C17 118.9(3) . . ?
C17 C18 C13 117.1(3) . . ?
O4 C4 C5 124.0(3) . . ?
O4 C4 C3 118.8(3) . . ?
C3 C4 C5 117.2(3) . . ?
C18 C13 C12 125.3(3) . . ?
C14 C13 C12 115.2(3) . . ?
C14 C13 C18 119.4(3) . . ?
N8 C30 C31 125.1(3) . . ?
O12 C11 N4 122.7(3) . . ?
O12 C11 C10 121.2(3) . . ?
N4 C11 C10 116.1(3) . . ?
C24 C19 N12 119.2(3) . . ?
C24 C19 C20 120.5(4) . . ?
C20 C19 N12 120.3(3) . . ?
C29 C28 C27 111.4(3) . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 N7 119.9(4) . . ?
C34 C35 N7 119.0(3) . . ?
C8 C9 C10 111.5(3) . . ?
C6 C1 C2 121.5(3) . . ?
C6 C1 N1 118.8(3) . . ?
C2 C1 N1 119.7(3) . . ?
C17 C16 C15 119.0(3) . . ?
O2 N12 C19 118.5(4) . . ?
O1 N12 O2 122.5(4) . . ?
O1 N12 C19 119.0(3) . . ?
C20 C21 C22 122.6(3) . . ?
C3 C2 C1 119.0(3) . . ?
C15 C14 C13 121.2(3) . . ?
C11 C10 C9 112.0(3) . . ?
O14 N6 C15 118.7(3) . . ?
O13 N6 O14 123.0(4) . . ?
O13 N6 C15 118.2(4) . . ?
C16 C17 C18 122.5(3) . . ?
N11 C25 C23 125.5(3) . . ?
C16 C15 N6 119.8(3) . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 N6 119.4(3) . . ?
C21 C20 C19 119.3(3) . . ?
C33 C34 C35 119.4(4) . . ?
C34 C33 C32 122.5(4) . . ?
C37 N13 C38 117.0(4) . . ?
C39 N13 C37 121.0(4) . . ?
C39 N13 C38 122.0(4) . . ?
O17 C39 N13 125.3(4) . . ?
O5 N1 C1 118.5(4) . . ?
O6 N1 C1 118.6(4) . . ?
O6 N1 O5 122.8(4) . . ?
O16 N7 C35 118.6(4) . . ?
O16 N7 O15 121.2(4) . . ?
O15 N7 C35 120.2(3) . . ?

_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_1_a
_database_code_depnum_ccdc_archive 'CCDC 1989011'
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             2020-03-07
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'beautiful hen'
_chemical_formula_moiety         
'C54 H42 Eu2 N18 O24, 2(C2 H6 O S), 2(C2 H4.5 O S), 2(C2 H3 O S)'
_chemical_formula_sum            'C66 H69 Eu2 N18 O30 S6'
_chemical_formula_weight         2090.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   27.308(6)
_cell_length_b                   19.968(5)
_cell_length_c                   16.327(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8903(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4456
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.752
_cell_measurement_theta_min      1.775
_shelx_estimated_absorpt_T_max   0.727
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4212
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39581
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.752
_diffrn_reflns_theta_min         1.775
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6961
_reflns_number_total             12654
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.640
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         12654
_refine_ls_number_restraints     1446
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²+26.7550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.2027
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim O11 \\sim O008 \\sim O3 \\sim O6 \\sim O13 \\sim O15 \\sim O7
\\sim O1 \\sim O10 \\sim O8 \\sim O2 \\sim O9 \\sim O12 \\sim C8 \\sim C32
\\sim C26 \\sim C6 \\sim C11 \\sim C25 \\sim C10 \\sim C9 \\sim C27 \\sim C1
\\sim C2 \\sim C7 \\sim C23 \\sim C24 \\sim C12 \\sim C19 \\sim C4 \\sim C13
\\sim C3 \\sim C20 \\sim C14 \\sim C15 \\sim C18 \\sim C17 \\sim C21 \\sim C22
\\sim C16 \\sim C30 \\sim C29 \\sim C34 \\sim C31 \\sim C28 \\sim C5 \\sim N8
\\sim N4 \\sim N5 \\sim N3 \\sim N9 \\sim N2 \\sim N1 \\sim N6 \\sim N7 \\sim
S1 \\sim S4 \\sim S2 \\sim S3 \\sim S5: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
3. Others
 Fixed Sof: S4(0.5) H34A(0.5) H34B(0.5) H34C(0.5) H34D(0.5) H34E(0.5)
 H34F(0.5) S2(0.5) S3(0.5) H31A(0.5) H31B(0.5) H31C(0.5) H28A(0.5) H28B(0.5)
 H28C(0.5) S5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B), C27(H27A,H27B)
4.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), N9(H9), C25(H25), C1(H1), C7(H7), C12(H12), C19(H19), C4(H4A),
  C3(H3A), C15(H15), C18(H18), C21(H21), C22(H22), C16(H16)
4.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C34(H34D,H34E,
 H34F), C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.59696(2) 0.22225(2) 0.63342(2) 0.03868(12) Uani 1 1 d . . . . .
S1 S 0.39800(10) 0.05491(15) 0.5126(2) 0.1035(10) Uani 1 1 d . U . . .
O4 O 0.50954(17) 0.2470(2) 0.6134(3) 0.0478(9) Uani 1 1 d . U . . .
O5 O 0.41997(17) 0.2520(2) 0.7245(3) 0.0451(10) Uani 1 1 d . U . . .
O11 O 0.55754(18) 0.1256(2) 0.6999(3) 0.0501(11) Uani 1 1 d . U . . .
S4 S 0.2678(3) 0.1621(5) 0.4742(5) 0.116(2) Uani 0.5 1 d . U P A -1
O008 O 0.59843(19) 0.2613(3) 0.4993(3) 0.0573(10) Uani 1 1 d . U . . .
O3 O 0.66046(18) 0.2967(3) 0.6557(3) 0.0563(11) Uani 1 1 d . U . . .
N8 N 0.5497(2) 0.1402(3) 0.5384(3) 0.0467(11) Uani 1 1 d . U . . .
O6 O 0.34435(18) 0.1501(3) 0.9194(3) 0.0610(12) Uani 1 1 d . U . . .
N4 N 0.3575(2) 0.1927(3) 0.6733(4) 0.0531(12) Uani 1 1 d . U . . .
H4 H 0.342209 0.177450 0.631209 0.064 Uiso 1 1 calc R U . . .
N5 N 0.3424(2) 0.1763(3) 0.7518(4) 0.0513(12) Uani 1 1 d . U . . .
N3 N 0.5165(2) 0.3574(3) 0.6312(3) 0.0508(11) Uani 1 1 d . U . . .
H3 H 0.503351 0.396542 0.630752 0.061 Uiso 1 1 calc R U . . .
N9 N 0.5216(2) 0.0950(3) 0.5820(3) 0.0498(12) Uani 1 1 d . U . . .
H9 H 0.500307 0.070342 0.557576 0.060 Uiso 1 1 calc R U . . .
N2 N 0.5653(2) 0.3479(3) 0.6545(4) 0.0490(11) Uani 1 1 d . U . . .
C8 C 0.4915(3) 0.3032(4) 0.6098(4) 0.0448(12) Uani 1 1 d . U . . .
C32 C 0.6696(3) 0.3460(4) 0.7021(5) 0.0544(14) Uani 1 1 d . U . . .
O13 O 0.4474(2) 0.0237(3) 0.5112(4) 0.0896(18) Uani 1 1 d . U . . .
C26 C 0.5282(3) 0.0902(3) 0.6625(4) 0.0460(13) Uani 1 1 d . U . . .
C6 C 0.6349(3) 0.3987(4) 0.7184(5) 0.0552(13) Uani 1 1 d . U . . .
C11 C 0.3958(2) 0.2323(4) 0.6648(5) 0.0468(13) Uani 1 1 d . U . . .
O15 O 0.3043(2) 0.1509(4) 0.5398(4) 0.0981(15) Uani 1 1 d . U . . .
C25 C 0.5441(3) 0.1384(4) 0.4612(4) 0.0550(13) Uani 1 1 d . U . . .
H25 H 0.523343 0.105672 0.440287 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4094(3) 0.2511(4) 0.5793(5) 0.0542(14) Uani 1 1 d . U . . .
H10A H 0.379993 0.258106 0.547192 0.065 Uiso 1 1 calc R U . . .
H10B H 0.427846 0.214864 0.554301 0.065 Uiso 1 1 calc R U . . .
O7 O 0.1284(2) 0.0901(4) 0.8261(5) 0.099(2) Uani 1 1 d . U . . .
C9 C 0.4405(2) 0.3153(4) 0.5790(4) 0.0502(13) Uani 1 1 d . U . . .
H9A H 0.442075 0.332820 0.523688 0.060 Uiso 1 1 calc R U . . .
H9B H 0.424772 0.348687 0.613202 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4984(3) 0.0363(3) 0.7041(4) 0.0537(15) Uani 1 1 d . U . . .
H27A H 0.464383 0.041561 0.688410 0.064 Uiso 1 1 calc R U . . .
H27B H 0.509310 -0.006977 0.684090 0.064 Uiso 1 1 calc R U . . .
N1 N 0.7093(3) 0.5157(4) 0.8430(5) 0.0772(16) Uani 1 1 d . U . . .
C1 C 0.6494(3) 0.4539(4) 0.7654(5) 0.0620(14) Uani 1 1 d . U . . .
H1 H 0.627509 0.488805 0.774808 0.074 Uiso 1 1 calc R U . . .
C2 C 0.6957(3) 0.4565(4) 0.7975(5) 0.0663(16) Uani 1 1 d . U . . .
C7 C 0.5855(3) 0.3983(4) 0.6879(5) 0.0558(14) Uani 1 1 d . U . . .
H7 H 0.567206 0.437332 0.692921 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5926(3) 0.2419(4) 0.4251(5) 0.0575(15) Uani 1 1 d . U . . .
C24 C 0.5675(3) 0.1829(4) 0.4030(5) 0.0593(14) Uani 1 1 d . U . . .
C12 C 0.2988(3) 0.1506(4) 0.7572(5) 0.0590(14) Uani 1 1 d . U . . .
H12 H 0.281654 0.143046 0.708867 0.071 Uiso 1 1 calc R U . . .
O1 O 0.6794(3) 0.5585(4) 0.8558(5) 0.102(2) Uani 1 1 d . U . . .
C19 C 0.5611(3) 0.1667(5) 0.3203(5) 0.0691(15) Uani 1 1 d . U . . .
H19 H 0.543539 0.128653 0.305660 0.083 Uiso 1 1 calc R U . . .
C4 C 0.7169(3) 0.3524(4) 0.7397(5) 0.0660(15) Uani 1 1 d . U . . .
H4A H 0.739764 0.318298 0.733294 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2756(3) 0.1330(4) 0.8330(5) 0.0584(14) Uani 1 1 d . U . . .
C3 C 0.7290(3) 0.4073(5) 0.7844(5) 0.0700(16) Uani 1 1 d . U . . .
H3A H 0.760346 0.411153 0.806186 0.084 Uiso 1 1 calc R U . . .
O10 O 0.5548(3) 0.1344(5) 0.1598(4) 0.111(2) Uani 1 1 d . U . . .
C20 C 0.5808(4) 0.2067(5) 0.2612(5) 0.0750(17) Uani 1 1 d . U . . .
N6 N 0.1486(3) 0.0860(4) 0.8919(6) 0.0819(17) Uani 1 1 d . U . . .
N7 N 0.5730(4) 0.1887(5) 0.1761(5) 0.0887(18) Uani 1 1 d . U . . .
C14 C 0.2997(3) 0.1334(4) 0.9108(5) 0.0614(15) Uani 1 1 d . U . . .
O8 O 0.1266(3) 0.0713(5) 0.9539(5) 0.122(2) Uani 1 1 d . U . . .
C15 C 0.2715(3) 0.1131(5) 0.9796(6) 0.0707(16) Uani 1 1 d . U . . .
H15 H 0.286472 0.110119 1.030673 0.085 Uiso 1 1 calc R U . . .
C18 C 0.2261(3) 0.1166(4) 0.8274(6) 0.0668(15) Uani 1 1 d . U . . .
H18 H 0.210571 0.117238 0.776754 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2001(3) 0.0995(5) 0.8971(6) 0.0693(16) Uani 1 1 d . U . . .
O2 O 0.7518(3) 0.5195(4) 0.8670(5) 0.113(2) Uani 1 1 d . U . . .
C21 C 0.6053(4) 0.2628(5) 0.2801(6) 0.0797(17) Uani 1 1 d . U . . .
H21 H 0.617706 0.289587 0.238470 0.096 Uiso 1 1 calc R U . . .
C22 C 0.6122(4) 0.2812(5) 0.3607(5) 0.0727(16) Uani 1 1 d . U . . .
H22 H 0.629897 0.319743 0.372789 0.087 Uiso 1 1 calc R U . . .
O9 O 0.5883(4) 0.2281(5) 0.1264(5) 0.136(3) Uani 1 1 d . U . . .
C16 C 0.2232(3) 0.0980(5) 0.9725(6) 0.0775(17) Uani 1 1 d . U . . .
H16 H 0.205335 0.086565 1.018974 0.093 Uiso 1 1 calc R U . . .
C30 C 0.3692(4) 0.0233(7) 0.4212(9) 0.133(4) Uani 1 1 d . U . . .
H30A H 0.384144 0.043246 0.373977 0.200 Uiso 1 1 calc R U . . .
H30B H 0.334932 0.034122 0.422141 0.200 Uiso 1 1 calc R U . . .
H30C H 0.373075 -0.024490 0.418850 0.200 Uiso 1 1 calc R U . . .
C29 C 0.3661(5) 0.0096(7) 0.5911(9) 0.139(4) Uani 1 1 d . U . . .
H29A H 0.369850 -0.037623 0.581998 0.209 Uiso 1 1 calc R U . . .
H29B H 0.332008 0.021076 0.589701 0.209 Uiso 1 1 calc R U . . .
H29C H 0.379502 0.021107 0.643634 0.209 Uiso 1 1 calc R U . . .
C34 C 0.2261(5) 0.1089(8) 0.4698(9) 0.142(3) Uani 1 1 d . U . . .
H34A H 0.231502 0.075115 0.510588 0.213 Uiso 0.5 1 calc R U P A -1
H34B H 0.225868 0.088587 0.416469 0.213 Uiso 0.5 1 calc R U P A -1
H34C H 0.195101 0.130249 0.479514 0.213 Uiso 0.5 1 calc R U P A -1
H34D H 0.243967 0.088876 0.425489 0.213 Uiso 0.5 1 calc R U P A 1
H34E H 0.194139 0.121872 0.450890 0.213 Uiso 0.5 1 calc R U P A 1
H34F H 0.222799 0.077154 0.513580 0.213 Uiso 0.5 1 calc R U P A 1
S2 S 0.54545(15) 0.4495(2) 0.3662(3) 0.0582(9) Uani 0.5 1 d . U P B 1
S3 S 0.5137(3) 0.4521(4) 0.4116(5) 0.1199(18) Uani 0.5 1 d . U P B -1
O12 O 0.5239(3) 0.5154(4) 0.3599(5) 0.111(2) Uani 1 1 d . U . . .
C31 C 0.5719(4) 0.4384(5) 0.4617(6) 0.0852(17) Uani 1 1 d . U . . .
H31A H 0.601952 0.463274 0.464497 0.128 Uiso 0.5 1 calc R U P B 1
H31B H 0.578564 0.391726 0.470158 0.128 Uiso 0.5 1 calc R U P B 1
H31C H 0.549867 0.454095 0.503280 0.128 Uiso 0.5 1 calc R U P B 1
C28 C 0.4958(5) 0.3911(6) 0.3707(7) 0.112(2) Uani 1 1 d . U . . .
H28A H 0.460687 0.392486 0.367580 0.168 Uiso 0.5 1 calc R U P B -1
H28B H 0.505741 0.352498 0.401477 0.168 Uiso 0.5 1 calc R U P B -1
H28C H 0.509207 0.388695 0.316474 0.168 Uiso 0.5 1 calc R U P B -1
S5 S 0.2588(4) 0.1826(7) 0.5065(7) 0.140(3) Uani 0.5 1 d . U P A 1
C5 C 0.2219(5) 0.2107(8) 0.5466(10) 0.142(3) Uani 1 1 d . U . . .
H5A H 0.221749 0.195152 0.602247 0.212 Uiso 0.5 1 calc R U P A 1
H5B H 0.191536 0.198712 0.520722 0.212 Uiso 0.5 1 calc R U P A 1
H5C H 0.225596 0.258475 0.545856 0.212 Uiso 0.5 1 calc R U P 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 O4 2.460(5) . ?
Eu1 O5 2.439(4) 3_656 ?
Eu1 O11 2.463(5) . ?
Eu1 O008 2.324(5) . ?
Eu1 O3 2.313(5) . ?
Eu1 N8 2.599(6) . ?
Eu1 O6 2.321(5) 3_656 ?
Eu1 N5 2.663(6) 3_656 ?
Eu1 N2 2.676(6) . ?
S1 O13 1.486(6) . ?
S1 C30 1.801(13) . ?
S1 C29 1.794(14) . ?
O4 C8 1.226(8) . ?
O5 C11 1.241(8) . ?
O11 C26 1.231(8) . ?
S4 O15 1.481(11) . ?
S4 C34 1.559(16) . ?
S4 S5 0.711(12) . ?
S4 C5 1.978(17) . ?
O008 C23 1.281(9) . ?
O3 C32 1.267(8) . ?
N8 N9 1.383(7) . ?
N8 C25 1.270(9) . ?
O6 C14 1.272(9) . ?
N4 H4 0.8600 . ?
N4 N5 1.385(8) . ?
N4 C11 1.320(8) . ?
N5 C12 1.300(9) . ?
N3 H3 0.8600 . ?
N3 N2 1.399(8) . ?
N3 C8 1.327(9) . ?
N9 H9 0.8600 . ?
N9 C26 1.330(9) . ?
N2 C7 1.270(9) . ?
C8 C9 1.500(9) . ?
C32 C6 1.440(11) . ?
C32 C4 1.437(10) . ?
C26 C27 1.510(9) . ?
C6 C1 1.400(10) . ?
C6 C7 1.439(10) . ?
C11 C10 1.493(11) . ?
O15 S5 1.495(13) . ?
C25 H25 0.9300 . ?
C25 C24 1.449(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.537(10) . ?
O7 N6 1.212(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C27 C27 1.501(14) 3_656 ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
N1 C2 1.445(11) . ?
N1 O1 1.198(10) . ?
N1 O2 1.228(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(11) . ?
C2 C3 1.357(12) . ?
C7 H7 0.9300 . ?
C23 C24 1.412(11) . ?
C23 C22 1.417(11) . ?
C24 C19 1.400(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.435(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(12) . ?
C4 H4A 0.9300 . ?
C4 C3 1.357(11) . ?
C13 C14 1.429(12) . ?
C13 C18 1.394(11) . ?
C3 H3A 0.9300 . ?
O10 N7 1.222(11) . ?
C20 N7 1.451(12) . ?
C20 C21 1.341(13) . ?
N6 O8 1.213(9) . ?
N6 C17 1.433(11) . ?
N7 O9 1.206(11) . ?
C14 C15 1.421(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(11) . ?
C18 H18 0.9300 . ?
C18 C17 1.385(11) . ?
C17 C16 1.383(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(12) . ?
C22 H22 0.9300 . ?
C16 H16 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?
C34 S5 1.823(18) . ?
S2 S3 1.141(8) . ?
S2 O12 1.443(8) . ?
S2 C31 1.732(11) . ?
S2 C28 1.790(13) . ?
S3 O12 1.544(11) . ?
S3 C31 1.808(12) . ?
S3 C28 1.473(14) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
S5 C5 1.328(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Eu1 O11 78.00(16) . . ?
O4 Eu1 N8 64.24(17) . . ?
O4 Eu1 N5 140.00(16) . 3_656 ?
O4 Eu1 N2 61.00(17) . . ?
O5 Eu1 O4 83.89(15) 3_656 . ?
O5 Eu1 O11 71.87(16) 3_656 . ?
O5 Eu1 N8 128.85(17) 3_656 . ?
O5 Eu1 N5 62.13(16) 3_656 3_656 ?
O5 Eu1 N2 65.66(17) 3_656 . ?
O11 Eu1 N8 63.40(17) . . ?
O11 Eu1 N5 72.03(18) . 3_656 ?
O11 Eu1 N2 122.49(17) . . ?
O008 Eu1 O4 79.86(17) . . ?
O008 Eu1 O5 144.81(18) . 3_656 ?
O008 Eu1 O11 133.31(16) . . ?
O008 Eu1 N8 69.99(17) . . ?
O008 Eu1 N5 140.13(18) . 3_656 ?
O008 Eu1 N2 79.16(18) . . ?
O3 Eu1 O4 128.27(17) . . ?
O3 Eu1 O5 80.55(17) . 3_656 ?
O3 Eu1 O11 139.66(17) . . ?
O3 Eu1 O008 85.37(18) . . ?
O3 Eu1 N8 150.59(18) . . ?
O3 Eu1 O6 86.52(19) . 3_656 ?
O3 Eu1 N5 69.18(19) . 3_656 ?
O3 Eu1 N2 67.62(18) . . ?
N8 Eu1 N5 120.78(18) . 3_656 ?
N8 Eu1 N2 120.48(18) . . ?
O6 Eu1 O4 138.22(17) 3_656 . ?
O6 Eu1 O5 129.46(17) 3_656 3_656 ?
O6 Eu1 O11 88.82(18) 3_656 . ?
O6 Eu1 O008 81.2(2) 3_656 . ?
O6 Eu1 N8 74.35(18) 3_656 . ?
O6 Eu1 N5 67.57(17) 3_656 3_656 ?
O6 Eu1 N2 148.49(19) 3_656 . ?
N5 Eu1 N2 115.67(18) 3_656 . ?
O13 S1 C30 103.7(5) . . ?
O13 S1 C29 103.9(6) . . ?
C29 S1 C30 101.7(7) . . ?
C8 O4 Eu1 125.5(4) . . ?
C11 O5 Eu1 124.7(4) . 3_656 ?
C26 O11 Eu1 121.0(4) . . ?
O15 S4 C34 115.0(10) . . ?
O15 S4 C5 93.9(7) . . ?
C34 S4 C5 84.2(8) . . ?
S5 S4 O15 77.3(14) . . ?
S5 S4 C34 100.1(18) . . ?
S5 S4 C5 19.3(14) . . ?
C23 O008 Eu1 141.9(5) . . ?
C32 O3 Eu1 137.8(5) . . ?
N9 N8 Eu1 112.3(4) . . ?
C25 N8 Eu1 132.1(5) . . ?
C25 N8 N9 115.2(6) . . ?
C14 O6 Eu1 141.6(5) . 3_656 ?
N5 N4 H4 120.8 . . ?
C11 N4 H4 120.8 . . ?
C11 N4 N5 118.3(6) . . ?
N4 N5 Eu1 112.7(4) . 3_656 ?
C12 N5 Eu1 131.2(5) . 3_656 ?
C12 N5 N4 115.3(6) . . ?
N2 N3 H3 121.6 . . ?
C8 N3 H3 121.6 . . ?
C8 N3 N2 116.8(6) . . ?
N8 N9 H9 120.6 . . ?
C26 N9 N8 118.7(6) . . ?
C26 N9 H9 120.6 . . ?
N3 N2 Eu1 113.6(4) . . ?
C7 N2 Eu1 131.1(5) . . ?
C7 N2 N3 115.0(6) . . ?
O4 C8 N3 121.8(6) . . ?
O4 C8 C9 122.4(6) . . ?
N3 C8 C9 115.8(6) . . ?
O3 C32 C6 123.3(7) . . ?
O3 C32 C4 120.1(8) . . ?
C4 C32 C6 116.5(7) . . ?
O11 C26 N9 122.5(6) . . ?
O11 C26 C27 122.5(6) . . ?
N9 C26 C27 115.0(6) . . ?
C1 C6 C32 119.5(7) . . ?
C1 C6 C7 117.3(7) . . ?
C7 C6 C32 123.2(7) . . ?
O5 C11 N4 121.9(7) . . ?
O5 C11 C10 121.5(6) . . ?
N4 C11 C10 116.6(7) . . ?
S4 O15 S5 27.6(5) . . ?
N8 C25 H25 117.3 . . ?
N8 C25 C24 125.4(7) . . ?
C24 C25 H25 117.3 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C11 C10 C9 110.4(6) . . ?
H10A C10 H10B 108.1 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C8 C9 C10 112.1(6) . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
C27 C27 C26 114.7(6) 3_656 . ?
C27 C27 H27A 108.6 3_656 . ?
C27 C27 H27B 108.6 3_656 . ?
H27A C27 H27B 107.6 . . ?
O1 N1 C2 119.9(8) . . ?
O1 N1 O2 123.0(8) . . ?
O2 N1 C2 117.2(9) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 119.9(8) . . ?
C2 C1 H1 120.0 . . ?
C1 C2 N1 117.7(8) . . ?
C3 C2 N1 120.1(8) . . ?
C3 C2 C1 122.1(8) . . ?
N2 C7 C6 124.1(8) . . ?
N2 C7 H7 118.0 . . ?
C6 C7 H7 118.0 . . ?
O008 C23 C24 123.6(7) . . ?
O008 C23 C22 119.3(8) . . ?
C24 C23 C22 117.1(7) . . ?
C23 C24 C25 124.0(7) . . ?
C19 C24 C25 115.9(7) . . ?
C19 C24 C23 120.0(7) . . ?
N5 C12 H12 118.0 . . ?
N5 C12 C13 124.0(8) . . ?
C13 C12 H12 118.0 . . ?
C24 C19 H19 120.0 . . ?
C20 C19 C24 120.0(8) . . ?
C20 C19 H19 120.0 . . ?
C32 C4 H4A 119.3 . . ?
C3 C4 C32 121.4(8) . . ?
C3 C4 H4A 119.3 . . ?
C14 C13 C12 124.2(7) . . ?
C18 C13 C12 115.4(8) . . ?
C18 C13 C14 120.4(7) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 C2 120.4(8) . . ?
C4 C3 H3A 119.8 . . ?
C19 C20 N7 118.4(9) . . ?
C21 C20 C19 121.5(9) . . ?
C21 C20 N7 120.1(9) . . ?
O7 N6 O8 122.0(9) . . ?
O7 N6 C17 119.2(8) . . ?
O8 N6 C17 118.9(9) . . ?
O10 N7 C20 119.2(9) . . ?
O9 N7 O10 125.0(10) . . ?
O9 N7 C20 115.6(10) . . ?
O6 C14 C13 122.7(7) . . ?
O6 C14 C15 120.5(8) . . ?
C15 C14 C13 116.9(7) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(9) . . ?
C16 C15 H15 119.3 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.1(9) . . ?
C17 C18 H18 119.9 . . ?
C18 C17 N6 120.1(9) . . ?
C16 C17 N6 119.7(8) . . ?
C16 C17 C18 120.2(8) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(9) . . ?
C22 C21 H21 119.6 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.6(9) . . ?
C21 C22 H22 119.7 . . ?
C15 C16 C17 120.9(8) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
S1 C30 H30A 109.5 . . ?
S1 C30 H30B 109.5 . . ?
S1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S4 C34 H34A 109.5 . . ?
S4 C34 H34B 109.5 . . ?
S4 C34 H34C 109.5 . . ?
S4 C34 H34D 86.9 . . ?
S4 C34 H34E 119.6 . . ?
S4 C34 H34F 118.9 . . ?
S4 C34 S5 22.6(5) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34A C34 H34D 98.7 . . ?
H34A C34 H34E 123.6 . . ?
H34A C34 H34F 14.7 . . ?
H34B C34 H34C 109.5 . . ?
H34B C34 H34D 31.2 . . ?
H34B C34 H34E 79.5 . . ?
H34B C34 H34F 113.3 . . ?
H34C C34 H34D 139.3 . . ?
H34C C34 H34E 30.0 . . ?
H34C C34 H34F 95.1 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
S5 C34 H34A 105.2 . . ?
S5 C34 H34B 129.9 . . ?
S5 C34 H34C 91.1 . . ?
S5 C34 H34D 109.5 . . ?
S5 C34 H34E 109.5 . . ?
S5 C34 H34F 109.5 . . ?
S3 S2 O12 72.3(5) . . ?
S3 S2 C31 74.8(6) . . ?
S3 S2 C28 55.1(6) . . ?
O12 S2 C31 110.5(5) . . ?
O12 S2 C28 106.7(6) . . ?
C31 S2 C28 101.3(6) . . ?
S2 S3 O12 62.9(5) . . ?
S2 S3 C31 67.6(6) . . ?
S2 S3 C28 85.5(8) . . ?
O12 S3 C31 102.3(6) . . ?
C28 S3 O12 119.2(8) . . ?
C28 S3 C31 111.9(8) . . ?
S2 O12 S3 44.8(4) . . ?
S2 C31 S3 37.5(3) . . ?
S2 C31 H31A 109.5 . . ?
S2 C31 H31B 109.5 . . ?
S2 C31 H31C 109.5 . . ?
S3 C31 H31A 134.0 . . ?
S3 C31 H31B 112.3 . . ?
S3 C31 H31C 73.7 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S2 C28 H28A 137.4 . . ?
S2 C28 H28B 109.3 . . ?
S2 C28 H28C 72.9 . . ?
S3 C28 S2 39.5(5) . . ?
S3 C28 H28A 109.5 . . ?
S3 C28 H28B 109.5 . . ?
S3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S4 S5 O15 75.0(15) . . ?
S4 S5 C34 57.4(15) . . ?
S4 S5 C5 151(2) . . ?
O15 S5 C34 100.7(9) . . ?
C5 S5 O15 129.0(12) . . ?
C5 S5 C34 97.5(11) . . ?
S4 C5 H5A 114.2 . . ?
S4 C5 H5B 99.3 . . ?
S4 C5 H5C 114.4 . . ?
S5 C5 S4 10.2(7) . . ?
S5 C5 H5A 109.5 . . ?
S5 C5 H5B 109.5 . . ?
S5 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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 C8 N3 -12.4(9) . . . . ?
Eu1 O4 C8 C9 165.9(5) . . . . ?
Eu1 O5 C11 N4 0.6(10) 3_656 . . . ?
Eu1 O5 C11 C10 -178.1(5) 3_656 . . . ?
Eu1 O11 C26 N9 10.7(9) . . . . ?
Eu1 O11 C26 C27 -171.9(5) . . . . ?
Eu1 O008 C23 C24 19.6(14) . . . . ?
Eu1 O008 C23 C22 -160.4(7) . . . . ?
Eu1 O3 C32 C6 -44.6(12) . . . . ?
Eu1 O3 C32 C4 137.4(7) . . . . ?
Eu1 N8 N9 C26 -11.6(7) . . . . ?
Eu1 N8 C25 C24 4.6(12) . . . . ?
Eu1 O6 C14 C13 34.2(14) 3_656 . . . ?
Eu1 O6 C14 C15 -146.7(7) 3_656 . . . ?
Eu1 N5 C12 C13 -8.7(12) 3_656 . . . ?
Eu1 N2 C7 C6 5.0(11) . . . . ?
O4 C8 C9 C10 18.0(9) . . . . ?
O5 C11 C10 C9 -22.4(10) . . . . ?
O11 C26 C27 C27 9.1(11) . . . 3_656 ?
S4 O15 S5 C34 51.8(15) . . . . ?
S4 O15 S5 C5 161(3) . . . . ?
S4 C34 S5 O15 -64.3(16) . . . . ?
S4 C34 S5 C5 164(2) . . . . ?
O008 C23 C24 C25 1.8(14) . . . . ?
O008 C23 C24 C19 177.5(8) . . . . ?
O008 C23 C22 C21 -178.0(9) . . . . ?
O3 C32 C6 C1 -175.1(7) . . . . ?
O3 C32 C6 C7 4.3(12) . . . . ?
O3 C32 C4 C3 174.7(8) . . . . ?
N8 N9 C26 O11 1.6(10) . . . . ?
N8 N9 C26 C27 -176.0(6) . . . . ?
N8 C25 C24 C23 -11.9(14) . . . . ?
N8 C25 C24 C19 172.2(8) . . . . ?
O6 C14 C15 C16 176.9(9) . . . . ?
N4 N5 C12 C13 -177.1(7) . . . . ?
N4 C11 C10 C9 158.8(7) . . . . ?
N5 N4 C11 O5 3.8(11) . . . . ?
N5 N4 C11 C10 -177.4(6) . . . . ?
N5 C12 C13 C14 -8.5(13) . . . . ?
N5 C12 C13 C18 169.7(8) . . . . ?
N3 N2 C7 C6 178.2(6) . . . . ?
N3 C8 C9 C10 -163.6(6) . . . . ?
N9 N8 C25 C24 176.7(7) . . . . ?
N9 C26 C27 C27 -173.3(7) . . . 3_656 ?
N2 N3 C8 O4 2.9(10) . . . . ?
N2 N3 C8 C9 -175.5(6) . . . . ?
C8 N3 N2 Eu1 6.2(7) . . . . ?
C8 N3 N2 C7 -168.3(6) . . . . ?
C32 C6 C1 C2 -1.9(12) . . . . ?
C32 C6 C7 N2 10.8(12) . . . . ?
C32 C4 C3 C2 2.7(14) . . . . ?
C6 C32 C4 C3 -3.5(12) . . . . ?
C6 C1 C2 N1 177.8(8) . . . . ?
C6 C1 C2 C3 1.0(13) . . . . ?
C11 N4 N5 Eu1 -5.7(8) . . . 3_656 ?
C11 N4 N5 C12 164.9(7) . . . . ?
C11 C10 C9 C8 73.0(8) . . . . ?
O15 S4 C34 S5 80.6(17) . . . . ?
O15 S4 S5 C34 -113.6(10) . . . . ?
O15 S4 S5 C5 -148(5) . . . . ?
O15 S5 C5 S4 -139(6) . . . . ?
C25 N8 N9 C26 174.8(7) . . . . ?
C25 C24 C19 C20 178.4(9) . . . . ?
O7 N6 C17 C18 -0.3(14) . . . . ?
O7 N6 C17 C16 177.1(10) . . . . ?
N1 C2 C3 C4 -178.1(8) . . . . ?
C1 C6 C7 N2 -169.8(8) . . . . ?
C1 C2 C3 C4 -1.4(14) . . . . ?
C7 C6 C1 C2 178.7(7) . . . . ?
C23 C24 C19 C20 2.3(13) . . . . ?
C24 C23 C22 C21 2.0(14) . . . . ?
C24 C19 C20 N7 -179.4(9) . . . . ?
C24 C19 C20 C21 -1.8(16) . . . . ?
C12 C13 C14 O6 0.5(13) . . . . ?
C12 C13 C14 C15 -178.6(8) . . . . ?
C12 C13 C18 C17 -179.4(8) . . . . ?
O1 N1 C2 C1 4.6(13) . . . . ?
O1 N1 C2 C3 -178.6(9) . . . . ?
C19 C20 N7 O10 -9.2(16) . . . . ?
C19 C20 N7 O9 175.2(11) . . . . ?
C19 C20 C21 C22 1.3(17) . . . . ?
C4 C32 C6 C1 3.1(11) . . . . ?
C4 C32 C6 C7 -177.6(7) . . . . ?
C13 C14 C15 C16 -3.9(13) . . . . ?
C13 C18 C17 N6 176.8(9) . . . . ?
C13 C18 C17 C16 -0.5(14) . . . . ?
C20 C21 C22 C23 -1.4(17) . . . . ?
N6 C17 C16 C15 -177.5(9) . . . . ?
N7 C20 C21 C22 178.9(10) . . . . ?
C14 C13 C18 C17 -1.1(13) . . . . ?
C14 C15 C16 C17 2.4(15) . . . . ?
O8 N6 C17 C18 -179.8(10) . . . . ?
O8 N6 C17 C16 -2.4(15) . . . . ?
C18 C13 C14 O6 -177.6(8) . . . . ?
C18 C13 C14 C15 3.3(12) . . . . ?
C18 C17 C16 C15 -0.1(15) . . . . ?
O2 N1 C2 C1 -175.4(8) . . . . ?
O2 N1 C2 C3 1.4(13) . . . . ?
C21 C20 N7 O10 173.2(11) . . . . ?
C21 C20 N7 O9 -2.5(16) . . . . ?
C22 C23 C24 C25 -178.1(8) . . . . ?
C22 C23 C24 C19 -2.4(13) . . . . ?
C34 S4 O15 S5 -95(2) . . . . ?
C34 S4 S5 O15 113.6(10) . . . . ?
C34 S4 S5 C5 -35(5) . . . . ?
C34 S5 C5 S4 -29(5) . . . . ?
O12 S2 S3 C31 -117.9(6) . . . . ?
O12 S2 S3 C28 126.2(7) . . . . ?
O12 S2 C31 S3 64.0(6) . . . . ?
O12 S2 C28 S3 -53.4(7) . . . . ?
O12 S3 C31 S2 -53.6(5) . . . . ?
O12 S3 C28 S2 55.4(7) . . . . ?
C31 S2 S3 O12 117.9(6) . . . . ?
C31 S2 S3 C28 -115.9(7) . . . . ?
C31 S2 O12 S3 -65.6(6) . . . . ?
C31 S2 C28 S3 62.3(7) . . . . ?
C31 S3 O12 S2 56.8(6) . . . . ?
C31 S3 C28 S2 -63.7(6) . . . . ?
C28 S2 S3 O12 -126.2(7) . . . . ?
C28 S2 S3 C31 115.9(7) . . . . ?
C28 S2 O12 S3 43.7(6) . . . . ?
C28 S2 C31 S3 -48.8(6) . . . . ?
C28 S3 O12 S2 -67.2(9) . . . . ?
C28 S3 C31 S2 75.1(8) . . . . ?
C5 S4 O15 S5 -10.0(16) . . . . ?
C5 S4 C34 S5 -10.9(16) . . . . ?
C5 S4 S5 O15 148(5) . . . . ?
C5 S4 S5 C34 35(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
