# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_um327
_database_code_depnum_ccdc_archive 'CCDC 2404150'
loop_
_audit_author_name
_audit_author_address
'Fedor Dolgushin'
;Kurnakov Institute of general and inorganic chemistry of Russian Academy of Sciences (IGIC RAS)
Russia
;
_audit_update_record             
;
2025-01-11 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H8 F6 N2 O4 Zn'
_chemical_formula_weight         471.61

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'
F F 0.0171 0.0103 '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 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.1538(16)
_cell_length_b                   11.4080(9)
_cell_length_c                   7.4290(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.402(3)
_cell_angle_gamma                90
_cell_volume                     1591.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4146
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      31.40

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.641
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10484
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2331
_reflns_number_gt                1816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+3.2879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2331
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.87018(4) 0.250000 0.01914(13) Uani 1 2 d S T P . .
F1 F 0.66705(10) 0.79154(17) 0.1127(3) 0.0457(5) Uani 1 1 d . . . . .
F2 F 0.68724(11) 0.8463(2) -0.1466(3) 0.0556(6) Uani 1 1 d . . . . .
F3 F 0.70639(10) 0.96282(18) 0.0816(3) 0.0494(5) Uani 1 1 d . . . . .
O1 O 0.53663(9) 0.87444(15) -0.0112(2) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.58304(10) 1.02040(15) -0.1559(2) 0.0233(4) Uani 1 1 d . . . . .
N1 N 0.43558(11) 0.72360(18) 0.1404(3) 0.0200(4) Uani 1 1 d . . . . .
C1 C 0.58507(14) 0.9299(2) -0.0599(3) 0.0201(5) Uani 1 1 d . . . . .
C2 C 0.66180(14) 0.8817(2) -0.0025(4) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.37181(14) 0.7261(2) 0.0300(4) 0.0262(6) Uani 1 1 d . . . . .
H3A H 0.350692 0.799841 -0.006574 0.031 Uiso 1 1 calc R U . . .
C4 C 0.33481(15) 0.6240(3) -0.0340(4) 0.0312(6) Uani 1 1 d . . . . .
H4A H 0.289145 0.628921 -0.111825 0.037 Uiso 1 1 calc R U . . .
C5 C 0.36471(16) 0.5166(3) 0.0159(4) 0.0306(6) Uani 1 1 d . . . . .
H5A H 0.340083 0.446713 -0.027470 0.037 Uiso 1 1 calc R U . . .
C6 C 0.43216(15) 0.5111(2) 0.1320(4) 0.0256(6) Uani 1 1 d . . . . .
C7 C 0.46532(14) 0.6182(2) 0.1905(3) 0.0209(5) Uani 1 1 d . . . . .
C8 C 0.46768(17) 0.4041(2) 0.1921(4) 0.0310(6) Uani 1 1 d . . . . .
H8A H 0.445869 0.331605 0.150640 0.037 Uiso 1 1 calc R 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
Zn1 O2 2.0340(18) 6_576 ?
Zn1 O2 2.0340(18) 5_675 ?
Zn1 N1 2.141(2) . ?
Zn1 N1 2.141(2) 2_655 ?
Zn1 O1 2.1906(17) 2_655 ?
Zn1 O1 2.1907(17) . ?
F1 C2 1.330(3) . ?
F2 C2 1.323(3) . ?
F3 C2 1.328(3) . ?
O1 C1 1.235(3) . ?
O2 C1 1.251(3) . ?
N1 C3 1.330(3) . ?
N1 C7 1.350(3) . ?
C1 C2 1.548(4) . ?
C3 C4 1.397(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.372(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.406(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.406(3) . ?
C6 C8 1.425(4) . ?
C7 C7 1.443(5) 2_655 ?
C8 C8 1.361(6) 2_655 ?
C8 H8A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O2 104.28(10) 6_576 5_675 ?
O2 Zn1 N1 164.30(8) 6_576 . ?
O2 Zn1 N1 89.77(8) 5_675 . ?
O2 Zn1 N1 89.77(8) 6_576 2_655 ?
O2 Zn1 N1 164.31(8) 5_675 2_655 ?
N1 Zn1 N1 77.29(11) . 2_655 ?
O2 Zn1 O1 92.72(7) 6_576 2_655 ?
O2 Zn1 O1 85.71(7) 5_675 2_655 ?
N1 Zn1 O1 95.32(7) . 2_655 ?
N1 Zn1 O1 86.68(7) 2_655 2_655 ?
O2 Zn1 O1 85.71(7) 6_576 . ?
O2 Zn1 O1 92.72(7) 5_675 . ?
N1 Zn1 O1 86.68(7) . . ?
N1 Zn1 O1 95.32(7) 2_655 . ?
O1 Zn1 O1 177.45(9) 2_655 . ?
C1 O1 Zn1 131.44(16) . . ?
C1 O2 Zn1 129.53(17) . 5_675 ?
C3 N1 C7 118.3(2) . . ?
C3 N1 Zn1 127.43(18) . . ?
C7 N1 Zn1 114.23(16) . . ?
O1 C1 O2 130.5(2) . . ?
O1 C1 C2 117.7(2) . . ?
O2 C1 C2 111.8(2) . . ?
F2 C2 F3 106.7(2) . . ?
F2 C2 F1 106.9(2) . . ?
F3 C2 F1 106.0(2) . . ?
F2 C2 C1 111.5(2) . . ?
F3 C2 C1 111.7(2) . . ?
F1 C2 C1 113.5(2) . . ?
N1 C3 C4 122.3(3) . . ?
N1 C3 H3A 118.8 . . ?
C4 C3 H3A 118.8 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C5 C6 C7 117.0(3) . . ?
C5 C6 C8 123.7(3) . . ?
C7 C6 C8 119.3(3) . . ?
N1 C7 C6 123.3(2) . . ?
N1 C7 C7 117.12(14) . 2_655 ?
C6 C7 C7 119.62(16) . 2_655 ?
C8 C8 C6 121.08(16) 2_655 . ?
C8 C8 H8A 119.5 2_655 . ?
C6 C8 H8A 119.5 . . ?

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 O2 -101.5(3) . . . . ?
Zn1 O1 C1 C2 80.7(3) . . . . ?
Zn1 O2 C1 O1 8.5(4) 5_675 . . . ?
Zn1 O2 C1 C2 -173.64(16) 5_675 . . . ?
O1 C1 C2 F2 113.5(3) . . . . ?
O2 C1 C2 F2 -64.7(3) . . . . ?
O1 C1 C2 F3 -127.2(2) . . . . ?
O2 C1 C2 F3 54.7(3) . . . . ?
O1 C1 C2 F1 -7.4(3) . . . . ?
O2 C1 C2 F1 174.5(2) . . . . ?
C7 N1 C3 C4 0.5(4) . . . . ?
Zn1 N1 C3 C4 179.56(19) . . . . ?
N1 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C4 C5 C6 C8 179.9(3) . . . . ?
C3 N1 C7 C6 -0.1(4) . . . . ?
Zn1 N1 C7 C6 -179.34(19) . . . . ?
C3 N1 C7 C7 179.6(3) . . . 2_655 ?
Zn1 N1 C7 C7 0.4(3) . . . 2_655 ?
C5 C6 C7 N1 -0.1(4) . . . . ?
C8 C6 C7 N1 -180.0(2) . . . . ?
C5 C6 C7 C7 -179.8(3) . . . 2_655 ?
C8 C6 C7 C7 0.3(4) . . . 2_655 ?
C5 C6 C8 C8 -178.5(3) . . . 2_655 ?
C7 C6 C8 C8 1.4(5) . . . 2_655 ?

_refine_diff_density_max         0.956
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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 2404152'
loop_
_audit_author_name
_audit_author_address
'Fedor Dolgushin'
;Kurnakov Institute of general and inorganic chemistry of Russian Academy of Sciences (IGIC RAS)
Russia
;
_audit_update_record             
;
2025-01-11 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H96 Eu2 N4 O20 Zn2, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C68 H99 Eu2 F6 N5 O26 S2 Zn2'
_chemical_formula_weight         2015.30

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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.593(4)
_cell_length_b                   12.012(5)
_cell_length_c                   16.849(6)
_cell_angle_alpha                88.419(6)
_cell_angle_beta                 70.048(6)
_cell_angle_gamma                80.180(6)
_cell_volume                     2172.0(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8314
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      26.87

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1022
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.103
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20737
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9457
_reflns_number_gt                7899
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+0.7647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9457
_refine_ls_number_parameters     567
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.49331(2) 0.01086(2) 0.36348(2) 0.03789(6) Uani 1 1 d . . . . .
Zn1 Zn 0.38459(3) 0.20759(3) 0.21162(2) 0.04351(10) Uani 1 1 d . . . . .
O1 O 0.3637(2) 0.19794(19) 0.33800(13) 0.0444(5) Uani 1 1 d . . . . .
O2 O 0.3046(2) 0.1259(2) 0.46209(14) 0.0507(6) Uani 1 1 d . . . . .
O3 O 0.2856(3) 0.0856(2) 0.21793(17) 0.0623(7) Uani 1 1 d . . . . .
O4 O 0.3424(2) -0.0293(2) 0.30786(17) 0.0570(6) Uani 1 1 d . . . . .
O5 O 0.5573(2) 0.1552(3) 0.13080(18) 0.0708(8) Uani 1 1 d . . . . .
O6 O 0.6049(3) 0.0654(3) 0.23223(17) 0.0768(9) Uani 1 1 d . . . . .
O7 O 0.5708(3) 0.1643(2) 0.39813(19) 0.0641(7) Uani 1 1 d . . . . .
O8 O 0.5651(3) 0.1013(2) 0.52150(18) 0.0678(7) Uani 1 1 d . . . . .
O1W O 0.5623(3) -0.1652(3) 0.2756(2) 0.0847(10) Uani 1 1 d . . . . .
H1WA H 0.617856 -0.213357 0.257356 0.127 Uiso 1 1 d R U . . .
H1WB H 0.565603 -0.187383 0.226147 0.127 Uiso 1 1 d R U . . .
O2W O 0.6958(2) -0.0787(2) 0.37172(16) 0.0610(7) Uani 1 1 d . . . . .
H2WA H 0.698020 -0.098777 0.414737 0.092 Uiso 1 1 d R U . . .
H2WB H 0.747421 -0.125219 0.341445 0.092 Uiso 1 1 d R U . . .
N1 N 0.2926(3) 0.2985(3) 0.13325(18) 0.0537(7) Uani 1 1 d . . . . .
N2 N 0.4360(3) 0.3693(3) 0.20985(19) 0.0559(7) Uani 1 1 d . . . . .
C1 C 0.2212(4) 0.2610(4) 0.0962(3) 0.0701(11) Uani 1 1 d . . . . .
H1A H 0.199525 0.188203 0.109190 0.084 Uiso 1 1 calc R U . . .
C2 C 0.1770(5) 0.3254(6) 0.0389(3) 0.0935(17) Uani 1 1 d . . . . .
H2A H 0.125595 0.296767 0.013802 0.112 Uiso 1 1 calc R U . . .
C3 C 0.2080(6) 0.4283(6) 0.0195(3) 0.1001(18) Uani 1 1 d . . . . .
H3A H 0.179027 0.472013 -0.019939 0.120 Uiso 1 1 calc R U . . .
C4 C 0.2831(5) 0.4715(4) 0.0574(3) 0.0822(14) Uani 1 1 d . . . . .
C5 C 0.3235(4) 0.4019(3) 0.1148(2) 0.0590(10) Uani 1 1 d . . . . .
C6 C 0.4008(4) 0.4403(3) 0.1554(2) 0.0575(9) Uani 1 1 d . . . . .
C7 C 0.4409(5) 0.5447(4) 0.1357(3) 0.0785(13) Uani 1 1 d . . . . .
C8 C 0.5194(6) 0.5747(4) 0.1754(3) 0.0931(16) Uani 1 1 d . . . . .
H8A H 0.548341 0.644810 0.164097 0.112 Uiso 1 1 calc R U . . .
C9 C 0.5546(5) 0.5028(5) 0.2305(3) 0.0882(15) Uani 1 1 d . . . . .
H9A H 0.608830 0.522047 0.257426 0.106 Uiso 1 1 calc R U . . .
C10 C 0.5101(4) 0.4017(4) 0.2466(3) 0.0696(11) Uani 1 1 d . . . . .
H10A H 0.533734 0.353055 0.285919 0.083 Uiso 1 1 calc R U . . .
C11 C 0.2875(3) 0.2018(3) 0.4132(2) 0.0405(7) Uani 1 1 d . . . . .
C12 C 0.1801(3) 0.3013(3) 0.4442(2) 0.0508(8) Uani 1 1 d . . . . .
C13 C 0.0802(4) 0.2710(4) 0.5229(3) 0.0835(14) Uani 1 1 d . . . . .
H13A H 0.115513 0.253273 0.567871 0.125 Uiso 1 1 calc R U . . .
H13B H 0.049203 0.205114 0.510230 0.125 Uiso 1 1 calc R U . . .
H13C H 0.011403 0.335117 0.541383 0.125 Uiso 1 1 calc R U . . .
C14 C 0.1244(5) 0.3354(5) 0.3759(3) 0.102(2) Uani 1 1 d . . . . .
H14A H 0.096303 0.270348 0.358919 0.153 Uiso 1 1 calc R U . . .
H14B H 0.187425 0.360911 0.326904 0.153 Uiso 1 1 calc R U . . .
H14C H 0.053313 0.396907 0.397723 0.153 Uiso 1 1 calc R U . . .
C15 C 0.2349(5) 0.3985(4) 0.4658(4) 0.111(2) Uani 1 1 d . U . . .
H15A H 0.268546 0.376304 0.511081 0.166 Uiso 1 1 calc R U . . .
H15B H 0.169558 0.465234 0.484638 0.166 Uiso 1 1 calc R U . . .
H15C H 0.301798 0.416256 0.415667 0.166 Uiso 1 1 calc R U . . .
C16 C 0.2753(3) 0.0020(3) 0.2644(2) 0.0512(8) Uani 1 1 d . . . . .
C17 C 0.1714(4) -0.0636(4) 0.2687(3) 0.0747(13) Uani 1 1 d D . . . .
C18 C 0.1979(17) -0.1862(7) 0.2925(8) 0.097(4) Uani 0.610(8) 1 d D . P A 1
H18A H 0.278380 -0.223276 0.253167 0.145 Uiso 0.610(8) 1 calc R U P A 1
H18B H 0.132039 -0.225712 0.289650 0.145 Uiso 0.610(8) 1 calc R U P A 1
H18C H 0.200370 -0.188586 0.350124 0.145 Uiso 0.610(8) 1 calc R U P A 1
C19 C 0.1637(10) -0.0755(10) 0.1784(5) 0.100(3) Uani 0.610(8) 1 d D . P A 1
H19A H 0.243705 -0.115051 0.140074 0.151 Uiso 0.610(8) 1 calc R U P A 1
H19B H 0.144656 -0.000177 0.157290 0.151 Uiso 0.610(8) 1 calc R U P A 1
H19C H 0.097944 -0.118593 0.181182 0.151 Uiso 0.610(8) 1 calc R U P A 1
C20 C 0.0530(8) -0.0128(13) 0.3349(8) 0.120(4) Uani 0.610(8) 1 d D U P A 1
H20A H -0.009609 -0.061240 0.341828 0.181 Uiso 0.610(8) 1 calc R U P A 1
H20B H 0.023117 0.062256 0.317989 0.181 Uiso 0.610(8) 1 calc R U P A 1
H20C H 0.067281 -0.005961 0.388449 0.181 Uiso 0.610(8) 1 calc R U P A 1
C18' C 0.224(3) -0.1889(10) 0.2542(14) 0.097(4) Uani 0.390(8) 1 d D . P A 2
H18D H 0.278891 -0.203615 0.195334 0.145 Uiso 0.390(8) 1 calc R U P A 2
H18E H 0.155846 -0.231950 0.266368 0.145 Uiso 0.390(8) 1 calc R U P A 2
H18F H 0.272011 -0.212135 0.291749 0.145 Uiso 0.390(8) 1 calc R U P A 2
C19' C 0.0835(14) 0.0054(12) 0.2254(11) 0.100(3) Uani 0.390(8) 1 d D . P A 2
H19D H 0.131739 0.017825 0.166493 0.151 Uiso 0.390(8) 1 calc R U P A 2
H19E H 0.046204 0.078515 0.255460 0.151 Uiso 0.390(8) 1 calc R U P A 2
H19F H 0.017508 -0.036771 0.226999 0.151 Uiso 0.390(8) 1 calc R U P A 2
C20' C 0.0851(15) -0.036(2) 0.3620(8) 0.120(4) Uani 0.390(8) 1 d D . P A 2
H20D H 0.067325 0.046411 0.372443 0.181 Uiso 0.390(8) 1 calc R U P A 2
H20E H 0.126828 -0.071914 0.400076 0.181 Uiso 0.390(8) 1 calc R U P A 2
H20F H 0.006971 -0.063786 0.372083 0.181 Uiso 0.390(8) 1 calc R U P A 2
C21 C 0.6357(3) 0.1047(3) 0.1615(2) 0.0527(9) Uani 1 1 d . . . . .
C22 C 0.7731(3) 0.0926(4) 0.1103(3) 0.0716(12) Uani 1 1 d D . . . .
C23 C 0.7906(10) 0.1053(14) 0.0152(5) 0.109(3) Uani 0.508(6) 1 d D . P B 1
H23A H 0.745996 0.179129 0.006767 0.164 Uiso 0.508(6) 1 calc R U P B 1
H23B H 0.757510 0.045277 -0.003787 0.164 Uiso 0.508(6) 1 calc R U P B 1
H23C H 0.879504 0.099557 -0.017588 0.164 Uiso 0.508(6) 1 calc R U P B 1
C24 C 0.8145(10) 0.1971(10) 0.1364(9) 0.126(4) Uani 0.508(6) 1 d D . P B 1
H24A H 0.763001 0.265944 0.126384 0.190 Uiso 0.508(6) 1 calc R U P B 1
H24B H 0.902065 0.197566 0.102881 0.190 Uiso 0.508(6) 1 calc R U P B 1
H24C H 0.804640 0.194263 0.196492 0.190 Uiso 0.508(6) 1 calc R U P B 1
C25 C 0.8449(11) -0.0173(9) 0.1219(10) 0.112(3) Uani 0.508(6) 1 d D U P B 1
H25A H 0.838449 -0.023700 0.181344 0.168 Uiso 0.508(6) 1 calc R U P B 1
H25B H 0.932583 -0.021784 0.086512 0.168 Uiso 0.508(6) 1 calc R U P B 1
H25C H 0.811315 -0.079003 0.105600 0.168 Uiso 0.508(6) 1 calc R U P B 1
C23' C 0.8521(9) 0.0807(14) 0.1682(7) 0.109(3) Uani 0.492(6) 1 d D . P B 2
H23D H 0.824387 0.145674 0.208115 0.164 Uiso 0.492(6) 1 calc R U P B 2
H23E H 0.939909 0.078025 0.133842 0.164 Uiso 0.492(6) 1 calc R U P B 2
H23F H 0.842204 0.010962 0.199432 0.164 Uiso 0.492(6) 1 calc R U P B 2
C24' C 0.8072(11) -0.0278(10) 0.0661(10) 0.126(4) Uani 0.492(6) 1 d D . P B 2
H24D H 0.751655 -0.033484 0.034206 0.190 Uiso 0.492(6) 1 calc R U P B 2
H24E H 0.797493 -0.085514 0.108992 0.190 Uiso 0.492(6) 1 calc R U P B 2
H24F H 0.893670 -0.039398 0.027445 0.190 Uiso 0.492(6) 1 calc R U P B 2
C25' C 0.8069(12) 0.1787(11) 0.0457(9) 0.112(3) Uani 0.492(6) 1 d D . P B 2
H25D H 0.786541 0.253588 0.073499 0.168 Uiso 0.492(6) 1 calc R U P B 2
H25E H 0.760238 0.177701 0.007063 0.168 Uiso 0.492(6) 1 calc R U P B 2
H25F H 0.896439 0.161636 0.013831 0.168 Uiso 0.492(6) 1 calc R U P B 2
C26 C 0.5932(3) 0.1702(3) 0.4649(2) 0.0449(7) Uani 1 1 d . . . . .
C27 C 0.6584(4) 0.2647(3) 0.4765(2) 0.0614(10) Uani 1 1 d D . . . .
C28 C 0.6569(10) 0.3560(6) 0.4144(5) 0.106(3) Uani 0.736(6) 1 d D U P C 1
H28A H 0.570946 0.383077 0.416995 0.159 Uiso 0.736(6) 1 calc R U P C 1
H28B H 0.707182 0.325943 0.357314 0.159 Uiso 0.736(6) 1 calc R U P C 1
H28C H 0.691444 0.418795 0.428247 0.159 Uiso 0.736(6) 1 calc R U P C 1
C29 C 0.7874(7) 0.2058(8) 0.4692(8) 0.143(4) Uani 0.736(6) 1 d D . P C 1
H29A H 0.781549 0.142322 0.507335 0.215 Uiso 0.736(6) 1 calc R U P C 1
H29B H 0.832109 0.259236 0.484486 0.215 Uiso 0.736(6) 1 calc R U P C 1
H29C H 0.832601 0.177544 0.410891 0.215 Uiso 0.736(6) 1 calc R U P C 1
C30 C 0.5920(9) 0.3193(7) 0.5658(4) 0.108(3) Uani 0.736(6) 1 d D . P C 1
H30A H 0.597394 0.262857 0.608058 0.162 Uiso 0.736(6) 1 calc R U P C 1
H30B H 0.504349 0.347650 0.573503 0.162 Uiso 0.736(6) 1 calc R U P C 1
H30C H 0.632174 0.382195 0.572525 0.162 Uiso 0.736(6) 1 calc R U P C 1
C28' C 0.729(3) 0.254(2) 0.5381(15) 0.106(3) Uani 0.264(6) 1 d D . P C 2
H28D H 0.700167 0.195565 0.578669 0.159 Uiso 0.264(6) 1 calc R U P C 2
H28E H 0.713275 0.326122 0.568362 0.159 Uiso 0.264(6) 1 calc R U P C 2
H28F H 0.818064 0.231893 0.507147 0.159 Uiso 0.264(6) 1 calc R U P C 2
C29' C 0.5548(16) 0.3687(15) 0.502(2) 0.143(4) Uani 0.264(6) 1 d D . P C 2
H29D H 0.528395 0.390807 0.453142 0.215 Uiso 0.264(6) 1 calc R U P C 2
H29E H 0.586004 0.431252 0.519033 0.215 Uiso 0.264(6) 1 calc R U P C 2
H29F H 0.483668 0.350423 0.548524 0.215 Uiso 0.264(6) 1 calc R U P C 2
C30' C 0.751(2) 0.289(2) 0.3897(8) 0.108(3) Uani 0.264(6) 1 d D . P C 2
H30D H 0.806900 0.218770 0.364075 0.162 Uiso 0.264(6) 1 calc R U P C 2
H30E H 0.800301 0.344072 0.397214 0.162 Uiso 0.264(6) 1 calc R U P C 2
H30F H 0.704915 0.319799 0.352630 0.162 Uiso 0.264(6) 1 calc R U P C 2
C31 C 0.3214(7) 0.5785(5) 0.0409(4) 0.115(2) Uani 1 1 d . . . . .
H31A H 0.293286 0.626558 0.003080 0.138 Uiso 1 1 calc R U . . .
C32 C 0.3968(7) 0.6140(5) 0.0774(4) 0.112(2) Uani 1 1 d . . . . .
H32A H 0.421055 0.685818 0.064255 0.135 Uiso 1 1 calc R U . . .
S1 S 0.11087(10) 0.31397(10) 0.80533(8) 0.0695(3) Uani 1 1 d . . . . .
F1 F 0.0675(5) 0.5314(3) 0.8071(3) 0.188(2) Uani 1 1 d . . . . .
F2 F -0.0428(5) 0.4543(5) 0.7559(3) 0.187(2) Uani 1 1 d . . . . .
F3 F 0.1507(5) 0.4532(4) 0.6853(3) 0.185(2) Uani 1 1 d . U . . .
O9 O 0.0162(4) 0.3192(4) 0.8863(2) 0.1152(14) Uani 1 1 d . . . . .
O10 O 0.2319(4) 0.3180(4) 0.8083(3) 0.1272(16) Uani 1 1 d . . . . .
O11 O 0.1123(3) 0.2309(3) 0.7451(2) 0.0833(9) Uani 1 1 d . . . . .
C33 C 0.0673(8) 0.4465(5) 0.7607(4) 0.117(2) Uani 1 1 d . . . . .
N1S N 0.5252(11) -0.1368(9) 0.1031(7) 0.111(3) Uani 0.5 1 d . . P D -1
C1S C 0.5136(11) -0.0720(11) 0.0554(8) 0.084(3) Uani 0.5 1 d . . P D -1
C2S C 0.509(6) 0.017(4) -0.005(4) 0.101(10) Uani 0.5 1 d . . P D -1
H2SA H 0.431707 0.025029 -0.015278 0.151 Uiso 0.5 1 d R U P D -1
H2SB H 0.517536 0.088009 0.015352 0.151 Uiso 0.5 1 d R U P D -1
H2SC H 0.576897 -0.005452 -0.056938 0.151 Uiso 0.5 1 d R U P D -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 O6 2.291(3) . ?
Eu1 O8 2.302(3) 2_656 ?
Eu1 O7 2.351(3) . ?
Eu1 O4 2.367(2) . ?
Eu1 O2W 2.458(2) . ?
Eu1 O2 2.464(2) . ?
Eu1 O1W 2.468(3) . ?
Eu1 O1 2.594(2) . ?
Eu1 C11 2.921(3) . ?
Eu1 C26 3.196(3) . ?
Eu1 Zn1 3.8173(10) . ?
Zn1 O3 1.990(3) . ?
Zn1 O5 2.004(3) . ?
Zn1 O1 2.062(2) . ?
Zn1 N2 2.124(3) . ?
Zn1 N1 2.135(3) . ?
O1 C11 1.270(4) . ?
O2 C11 1.248(4) . ?
O3 C16 1.253(4) . ?
O4 C16 1.247(4) . ?
O5 C21 1.255(4) . ?
O6 C21 1.228(4) . ?
O7 C26 1.244(4) . ?
O8 C26 1.240(4) . ?
O1W H1WA 0.7691 . ?
O1W H1WB 0.8680 . ?
O2W H2WA 0.7647 . ?
O2W H2WB 0.7895 . ?
N1 C1 1.331(5) . ?
N1 C5 1.350(5) . ?
N2 C10 1.328(5) . ?
N2 C6 1.353(5) . ?
C1 C2 1.398(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.346(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.410(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.409(5) . ?
C4 C31 1.420(8) . ?
C5 C6 1.434(6) . ?
C6 C7 1.403(6) . ?
C7 C8 1.395(8) . ?
C7 C32 1.440(8) . ?
C8 C9 1.367(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.384(6) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.528(4) . ?
C12 C13 1.517(5) . ?
C12 C14 1.517(5) . ?
C12 C15 1.527(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.530(5) . ?
C17 C20 1.486(8) . ?
C17 C18' 1.518(9) . ?
C17 C18 1.524(8) . ?
C17 C20' 1.558(9) . ?
C17 C19' 1.563(9) . ?
C17 C19 1.566(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 C22 1.514(5) . ?
C22 C25' 1.480(8) . ?
C22 C25 1.483(8) . ?
C22 C23' 1.539(8) . ?
C22 C24 1.543(8) . ?
C22 C23 1.552(8) . ?
C22 C24' 1.570(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26 C27 1.518(5) . ?
C27 C28 1.498(6) . ?
C27 C29 1.507(7) . ?
C27 C28' 1.513(9) . ?
C27 C29' 1.534(10) . ?
C27 C30 1.542(7) . ?
C27 C30' 1.547(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C32 1.354(9) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
S1 O9 1.425(4) . ?
S1 O10 1.429(4) . ?
S1 O11 1.437(3) . ?
S1 C33 1.810(7) . ?
F1 C33 1.303(8) . ?
F2 C33 1.294(9) . ?
F3 C33 1.318(7) . ?
N1S C1S 1.128(15) . ?
C1S C2S 1.47(6) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 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
O6 Eu1 O8 159.28(11) . 2_656 ?
O6 Eu1 O7 78.60(11) . . ?
O8 Eu1 O7 109.90(11) 2_656 . ?
O6 Eu1 O4 88.83(10) . . ?
O8 Eu1 O4 94.80(10) 2_656 . ?
O7 Eu1 O4 140.97(9) . . ?
O6 Eu1 O2W 85.86(10) . . ?
O8 Eu1 O2W 78.05(10) 2_656 . ?
O7 Eu1 O2W 77.20(10) . . ?
O4 Eu1 O2W 139.11(9) . . ?
O6 Eu1 O2 124.61(10) . . ?
O8 Eu1 O2 76.09(9) 2_656 . ?
O7 Eu1 O2 77.48(10) . . ?
O4 Eu1 O2 79.90(9) . . ?
O2W Eu1 O2 134.63(8) . . ?
O6 Eu1 O1W 75.76(12) . . ?
O8 Eu1 O1W 86.88(12) 2_656 . ?
O7 Eu1 O1W 141.16(11) . . ?
O4 Eu1 O1W 67.08(10) . . ?
O2W Eu1 O1W 72.33(10) . . ?
O2 Eu1 O1W 141.35(10) . . ?
O6 Eu1 O1 74.31(10) . . ?
O8 Eu1 O1 126.05(8) 2_656 . ?
O7 Eu1 O1 70.89(9) . . ?
O4 Eu1 O1 70.15(8) . . ?
O2W Eu1 O1 145.02(8) . . ?
O2 Eu1 O1 50.76(7) . . ?
O1W Eu1 O1 127.46(9) . . ?
O6 Eu1 C11 99.89(11) . . ?
O8 Eu1 C11 100.69(9) 2_656 . ?
O7 Eu1 C11 72.76(10) . . ?
O4 Eu1 C11 73.29(9) . . ?
O2W Eu1 C11 147.50(9) . . ?
O2 Eu1 C11 25.00(8) . . ?
O1W Eu1 C11 140.15(9) . . ?
O1 Eu1 C11 25.76(8) . . ?
O6 Eu1 C26 95.33(11) . . ?
O8 Eu1 C26 90.99(10) 2_656 . ?
O7 Eu1 C26 19.19(9) . . ?
O4 Eu1 C26 152.00(8) . . ?
O2W Eu1 C26 68.89(9) . . ?
O2 Eu1 C26 74.95(9) . . ?
O1W Eu1 C26 140.73(9) . . ?
O1 Eu1 C26 84.33(8) . . ?
C11 Eu1 C26 78.71(9) . . ?
O6 Eu1 Zn1 50.28(8) . . ?
O8 Eu1 Zn1 146.08(7) 2_656 . ?
O7 Eu1 Zn1 86.37(7) . . ?
O4 Eu1 Zn1 58.17(6) . . ?
O2W Eu1 Zn1 135.60(6) . . ?
O2 Eu1 Zn1 78.96(6) . . ?
O1W Eu1 Zn1 98.84(9) . . ?
O1 Eu1 Zn1 30.57(5) . . ?
C11 Eu1 Zn1 54.68(6) . . ?
C26 Eu1 Zn1 104.35(6) . . ?
O3 Zn1 O5 108.10(13) . . ?
O3 Zn1 O1 92.40(10) . . ?
O5 Zn1 O1 115.69(10) . . ?
O3 Zn1 N2 162.22(12) . . ?
O5 Zn1 N2 86.75(13) . . ?
O1 Zn1 N2 89.67(10) . . ?
O3 Zn1 N1 89.04(12) . . ?
O5 Zn1 N1 102.98(12) . . ?
O1 Zn1 N1 138.60(10) . . ?
N2 Zn1 N1 77.86(12) . . ?
O3 Zn1 Eu1 79.61(8) . . ?
O5 Zn1 Eu1 84.07(9) . . ?
O1 Zn1 Eu1 39.79(6) . . ?
N2 Zn1 Eu1 112.42(9) . . ?
N1 Zn1 Eu1 168.12(9) . . ?
C11 O1 Zn1 146.1(2) . . ?
C11 O1 Eu1 91.65(18) . . ?
Zn1 O1 Eu1 109.64(9) . . ?
C11 O2 Eu1 98.42(19) . . ?
C16 O3 Zn1 129.1(2) . . ?
C16 O4 Eu1 148.0(2) . . ?
C21 O5 Zn1 116.9(3) . . ?
C21 O6 Eu1 164.1(3) . . ?
C26 O7 Eu1 122.4(2) . . ?
C26 O8 Eu1 174.0(3) . 2_656 ?
Eu1 O1W H1WA 142.9 . . ?
Eu1 O1W H1WB 137.9 . . ?
H1WA O1W H1WB 69.8 . . ?
Eu1 O2W H2WA 117.8 . . ?
Eu1 O2W H2WB 129.5 . . ?
H2WA O2W H2WB 100.6 . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 Zn1 127.8(3) . . ?
C5 N1 Zn1 112.9(2) . . ?
C10 N2 C6 117.9(4) . . ?
C10 N2 Zn1 127.7(3) . . ?
C6 N2 Zn1 113.8(3) . . ?
N1 C1 C2 122.1(5) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 116.9(5) . . ?
C5 C4 C31 118.5(5) . . ?
C3 C4 C31 124.7(5) . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C6 117.9(3) . . ?
C4 C5 C6 119.8(4) . . ?
N2 C6 C7 122.6(4) . . ?
N2 C6 C5 116.8(3) . . ?
C7 C6 C5 120.6(4) . . ?
C8 C7 C6 117.4(4) . . ?
C8 C7 C32 124.6(5) . . ?
C6 C7 C32 118.0(5) . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N2 C10 C9 123.2(4) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
O2 C11 O1 119.2(3) . . ?
O2 C11 C12 120.7(3) . . ?
O1 C11 C12 120.1(3) . . ?
O2 C11 Eu1 56.58(16) . . ?
O1 C11 Eu1 62.59(16) . . ?
C12 C11 Eu1 176.8(2) . . ?
C13 C12 C14 109.7(4) . . ?
C13 C12 C15 109.3(4) . . ?
C14 C12 C15 110.2(4) . . ?
C13 C12 C11 110.4(3) . . ?
C14 C12 C11 110.6(3) . . ?
C15 C12 C11 106.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 O3 124.4(3) . . ?
O4 C16 C17 118.6(3) . . ?
O3 C16 C17 117.0(3) . . ?
C20 C17 C18 105.5(8) . . ?
C20 C17 C16 110.5(7) . . ?
C18' C17 C16 109.5(13) . . ?
C18 C17 C16 113.0(8) . . ?
C18' C17 C20' 111.4(13) . . ?
C16 C17 C20' 100.0(10) . . ?
C18' C17 C19' 125.9(13) . . ?
C16 C17 C19' 109.0(5) . . ?
C20' C17 C19' 97.5(10) . . ?
C20 C17 C19 115.1(7) . . ?
C18 C17 C19 102.7(7) . . ?
C16 C17 C19 109.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
O6 C21 O5 122.2(3) . . ?
O6 C21 C22 118.5(3) . . ?
O5 C21 C22 119.2(3) . . ?
C25' C22 C21 115.3(6) . . ?
C25 C22 C21 112.6(6) . . ?
C25' C22 C23' 112.6(8) . . ?
C21 C22 C23' 111.0(5) . . ?
C25 C22 C24 114.6(9) . . ?
C21 C22 C24 104.8(5) . . ?
C25 C22 C23 109.1(8) . . ?
C21 C22 C23 109.7(5) . . ?
C24 C22 C23 105.7(8) . . ?
C25' C22 C24' 109.6(9) . . ?
C21 C22 C24' 104.5(5) . . ?
C23' C22 C24' 102.7(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23' H23D 109.5 . . ?
C22 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22 C24' H24D 109.5 . . ?
C22 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C22 C25' H25D 109.5 . . ?
C22 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C22 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
O8 C26 O7 122.3(3) . . ?
O8 C26 C27 119.2(3) . . ?
O7 C26 C27 118.4(3) . . ?
O8 C26 Eu1 84.1(2) . . ?
O7 C26 Eu1 38.40(16) . . ?
C27 C26 Eu1 156.1(2) . . ?
C28 C27 C29 113.7(6) . . ?
C28 C27 C26 112.4(4) . . ?
C29 C27 C26 104.3(4) . . ?
C28' C27 C26 120.4(8) . . ?
C28' C27 C29' 109.7(15) . . ?
C26 C27 C29' 104.1(8) . . ?
C28 C27 C30 107.5(5) . . ?
C29 C27 C30 109.4(6) . . ?
C26 C27 C30 109.5(4) . . ?
C28' C27 C30' 106.9(14) . . ?
C26 C27 C30' 108.7(8) . . ?
C29' C27 C30' 106.3(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C32 C31 C4 122.0(5) . . ?
C32 C31 H31A 119.0 . . ?
C4 C31 H31A 119.0 . . ?
C31 C32 C7 121.1(5) . . ?
C31 C32 H32A 119.4 . . ?
C7 C32 H32A 119.4 . . ?
O9 S1 O10 113.9(3) . . ?
O9 S1 O11 117.0(3) . . ?
O10 S1 O11 113.0(2) . . ?
O9 S1 C33 102.8(3) . . ?
O10 S1 C33 104.8(4) . . ?
O11 S1 C33 103.2(3) . . ?
F2 C33 F1 108.4(6) . . ?
F2 C33 F3 110.8(7) . . ?
F1 C33 F3 107.6(6) . . ?
F2 C33 S1 110.9(5) . . ?
F1 C33 S1 110.4(6) . . ?
F3 C33 S1 108.7(5) . . ?
N1S C1S C2S 174(2) . . ?
C1S C2S H2SA 109.3 . . ?
C1S C2S H2SB 111.3 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 107.8 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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
C5 N1 C1 C2 -0.1(6) . . . . ?
Zn1 N1 C1 C2 -172.9(4) . . . . ?
N1 C1 C2 C3 0.6(8) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C2 C3 C4 C31 179.6(6) . . . . ?
C1 N1 C5 C4 -0.2(6) . . . . ?
Zn1 N1 C5 C4 173.7(3) . . . . ?
C1 N1 C5 C6 -179.9(4) . . . . ?
Zn1 N1 C5 C6 -6.0(4) . . . . ?
C3 C4 C5 N1 0.0(7) . . . . ?
C31 C4 C5 N1 -179.2(5) . . . . ?
C3 C4 C5 C6 179.7(4) . . . . ?
C31 C4 C5 C6 0.5(7) . . . . ?
C10 N2 C6 C7 1.0(6) . . . . ?
Zn1 N2 C6 C7 -170.6(3) . . . . ?
C10 N2 C6 C5 178.3(4) . . . . ?
Zn1 N2 C6 C5 6.7(4) . . . . ?
N1 C5 C6 N2 -0.5(5) . . . . ?
C4 C5 C6 N2 179.9(4) . . . . ?
N1 C5 C6 C7 177.0(4) . . . . ?
C4 C5 C6 C7 -2.7(6) . . . . ?
N2 C6 C7 C8 -0.5(7) . . . . ?
C5 C6 C7 C8 -177.7(4) . . . . ?
N2 C6 C7 C32 -179.5(4) . . . . ?
C5 C6 C7 C32 3.2(7) . . . . ?
C6 C7 C8 C9 0.3(8) . . . . ?
C32 C7 C8 C9 179.3(6) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
C6 N2 C10 C9 -1.4(7) . . . . ?
Zn1 N2 C10 C9 168.9(4) . . . . ?
C8 C9 C10 N2 1.3(8) . . . . ?
Eu1 O2 C11 O1 -1.0(3) . . . . ?
Eu1 O2 C11 C12 -178.1(3) . . . . ?
Zn1 O1 C11 O2 131.2(3) . . . . ?
Eu1 O1 C11 O2 0.9(3) . . . . ?
Zn1 O1 C11 C12 -51.7(5) . . . . ?
Eu1 O1 C11 C12 178.0(3) . . . . ?
Zn1 O1 C11 Eu1 130.3(4) . . . . ?
O2 C11 C12 C13 -21.2(5) . . . . ?
O1 C11 C12 C13 161.7(3) . . . . ?
O2 C11 C12 C14 -142.9(4) . . . . ?
O1 C11 C12 C14 40.0(5) . . . . ?
O2 C11 C12 C15 97.3(4) . . . . ?
O1 C11 C12 C15 -79.7(4) . . . . ?
Eu1 O4 C16 O3 11.1(7) . . . . ?
Eu1 O4 C16 C17 -167.6(3) . . . . ?
Zn1 O3 C16 O4 -11.4(6) . . . . ?
Zn1 O3 C16 C17 167.3(3) . . . . ?
O4 C16 C17 C20 91.7(7) . . . . ?
O3 C16 C17 C20 -87.1(7) . . . . ?
O4 C16 C17 C18' -50.9(10) . . . . ?
O3 C16 C17 C18' 130.4(10) . . . . ?
O4 C16 C17 C18 -26.3(7) . . . . ?
O3 C16 C17 C18 155.0(6) . . . . ?
O4 C16 C17 C20' 66.3(10) . . . . ?
O3 C16 C17 C20' -112.5(10) . . . . ?
O4 C16 C17 C19' 167.9(8) . . . . ?
O3 C16 C17 C19' -10.9(9) . . . . ?
O4 C16 C17 C19 -140.3(6) . . . . ?
O3 C16 C17 C19 41.0(7) . . . . ?
Eu1 O6 C21 O5 1.5(14) . . . . ?
Eu1 O6 C21 C22 -179.2(9) . . . . ?
Zn1 O5 C21 O6 16.6(5) . . . . ?
Zn1 O5 C21 C22 -162.8(3) . . . . ?
O6 C21 C22 C25' -155.0(9) . . . . ?
O5 C21 C22 C25' 24.4(10) . . . . ?
O6 C21 C22 C25 37.2(9) . . . . ?
O5 C21 C22 C25 -143.5(9) . . . . ?
O6 C21 C22 C23' -25.4(8) . . . . ?
O5 C21 C22 C23' 153.9(8) . . . . ?
O6 C21 C22 C24 -88.1(8) . . . . ?
O5 C21 C22 C24 91.3(8) . . . . ?
O6 C21 C22 C23 158.9(8) . . . . ?
O5 C21 C22 C23 -21.7(8) . . . . ?
O6 C21 C22 C24' 84.6(8) . . . . ?
O5 C21 C22 C24' -96.0(8) . . . . ?
Eu1 O7 C26 O8 -7.0(5) . . . . ?
Eu1 O7 C26 C27 172.2(2) . . . . ?
O8 C26 C27 C28 -165.5(6) . . . . ?
O7 C26 C27 C28 15.2(7) . . . . ?
Eu1 C26 C27 C28 27.2(9) . . . . ?
O8 C26 C27 C29 70.9(7) . . . . ?
O7 C26 C27 C29 -108.4(6) . . . . ?
Eu1 C26 C27 C29 -96.5(8) . . . . ?
O8 C26 C27 C28' 21.5(15) . . . . ?
O7 C26 C27 C28' -157.7(14) . . . . ?
Eu1 C26 C27 C28' -145.8(15) . . . . ?
O8 C26 C27 C29' -101.8(16) . . . . ?
O7 C26 C27 C29' 78.9(16) . . . . ?
Eu1 C26 C27 C29' 90.9(16) . . . . ?
O8 C26 C27 C30 -46.2(6) . . . . ?
O7 C26 C27 C30 134.6(5) . . . . ?
Eu1 C26 C27 C30 146.5(6) . . . . ?
O8 C26 C27 C30' 145.2(13) . . . . ?
O7 C26 C27 C30' -34.1(13) . . . . ?
Eu1 C26 C27 C30' -22.1(14) . . . . ?
C5 C4 C31 C32 1.2(9) . . . . ?
C3 C4 C31 C32 -178.0(6) . . . . ?
C4 C31 C32 C7 -0.6(11) . . . . ?
C8 C7 C32 C31 179.5(6) . . . . ?
C6 C7 C32 C31 -1.6(9) . . . . ?
O9 S1 C33 F2 -59.5(6) . . . . ?
O10 S1 C33 F2 -178.9(5) . . . . ?
O11 S1 C33 F2 62.6(5) . . . . ?
O9 S1 C33 F1 60.7(6) . . . . ?
O10 S1 C33 F1 -58.7(6) . . . . ?
O11 S1 C33 F1 -177.2(5) . . . . ?
O9 S1 C33 F3 178.5(6) . . . . ?
O10 S1 C33 F3 59.2(7) . . . . ?
O11 S1 C33 F3 -59.4(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O10 0.77 1.96 2.722(6) 169 2_656 yes
O1W H1WB N1S 0.87 2.32 3.082(12) 147 . yes
O2W H2WA O2 0.76 2.08 2.840(4) 171 2_656 yes
O2W H2WB O11 0.79 2.04 2.826(4) 174 2_656 yes

_refine_diff_density_max         0.832
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_ym45
_database_code_depnum_ccdc_archive 'CCDC 2404151'
loop_
_audit_author_name
_audit_author_address
'Fedor Dolgushin'
;Kurnakov Institute of general and inorganic chemistry of Russian Academy of Sciences (IGIC RAS)
Russia
;
_audit_update_record             
;
2025-01-11 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H44 F6 Gd2 N4 O30 Zn2'
_chemical_formula_weight         1956.31

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.020(2)
_cell_length_b                   11.076(3)
_cell_length_c                   14.419(4)
_cell_angle_alpha                88.514(10)
_cell_angle_beta                 82.489(10)
_cell_angle_gamma                79.479(8)
_cell_volume                     1715.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6134
_cell_measurement_theta_min      2.356
_cell_measurement_theta_max      30.511

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_F_000             962
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.710
_shelx_estimated_absorpt_T_min   0.539
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18399
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.349
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6026
_reflns_number_gt                4735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+4.2998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6026
_refine_ls_number_parameters     557
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.45117(3) 0.55569(3) 0.64092(2) 0.02823(11) Uani 1 1 d . . . . .
Zn1 Zn 0.16559(6) 0.73379(6) 0.77222(5) 0.02814(18) Uani 1 1 d . . . . .
N1 N 0.0270(4) 0.8672(4) 0.8435(3) 0.0282(11) Uani 1 1 d . . . . .
N2 N 0.1480(4) 0.6544(4) 0.9087(3) 0.0293(12) Uani 1 1 d . . . . .
C1 C -0.0291(6) 0.9722(6) 0.8115(4) 0.0339(15) Uani 1 1 d . . . . .
H1 H -0.001601 0.996398 0.749764 0.041 Uiso 1 1 calc R U . . .
C2 C -0.1275(6) 1.0503(6) 0.8637(5) 0.0376(16) Uani 1 1 d . . . . .
H2 H -0.164779 1.125775 0.838040 0.045 Uiso 1 1 calc R U . . .
C3 C -0.1688(6) 1.0156(6) 0.9527(5) 0.0404(17) Uani 1 1 d . . . . .
H3 H -0.236271 1.066294 0.988993 0.048 Uiso 1 1 calc R U . . .
C4 C -0.1103(5) 0.9042(5) 0.9899(4) 0.0307(14) Uani 1 1 d . . . . .
C5 C -0.0118(5) 0.8322(5) 0.9320(4) 0.0274(14) Uani 1 1 d . . . . .
C6 C 0.0526(5) 0.7180(5) 0.9677(4) 0.0289(14) Uani 1 1 d . . . . .
C7 C 0.0166(6) 0.6791(6) 1.0588(4) 0.0341(15) Uani 1 1 d . . . . .
C8 C 0.0837(6) 0.5668(6) 1.0880(5) 0.0436(18) Uani 1 1 d . . . . .
H8 H 0.062420 0.535466 1.148742 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1799(6) 0.5031(6) 1.0284(5) 0.0437(18) Uani 1 1 d . . . . .
H9 H 0.226148 0.427821 1.047769 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2094(6) 0.5493(6) 0.9392(4) 0.0379(16) Uani 1 1 d . . . . .
H10 H 0.275993 0.504001 0.898495 0.045 Uiso 1 1 calc R U . . .
C11 C -0.1450(6) 0.8601(6) 1.0822(4) 0.0413(17) Uani 1 1 d . . . . .
H11 H -0.211016 0.908299 1.121671 0.050 Uiso 1 1 calc R U . . .
C12 C -0.0871(6) 0.7527(6) 1.1148(5) 0.0440(18) Uani 1 1 d . . . . .
H12 H -0.115029 0.725116 1.175466 0.053 Uiso 1 1 calc R U . . .
O1 O 0.3562(4) 0.7009(4) 0.7594(3) 0.0288(9) Uani 1 1 d . . . . .
O2 O 0.3357(4) 0.8627(4) 0.8536(3) 0.0394(11) Uani 1 1 d . . . . .
O3 O 0.5998(4) 0.6540(4) 0.7521(3) 0.0353(10) Uani 1 1 d . . . . .
C13 C 0.4010(6) 0.7770(5) 0.8078(4) 0.0303(14) Uani 1 1 d . . . . .
C14 C 0.5371(6) 0.7553(5) 0.8039(4) 0.0312(14) Uani 1 1 d . . . . .
C15 C 0.6183(7) 0.8153(6) 0.8350(5) 0.0453(18) Uani 1 1 d . . . . .
H15 H 0.599110 0.887473 0.872161 0.054 Uiso 1 1 calc R U . . .
C16 C 0.7403(6) 0.7497(7) 0.8014(5) 0.0476(19) Uani 1 1 d . . . . .
H16 H 0.817664 0.769662 0.811692 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7226(6) 0.6545(7) 0.7524(5) 0.0449(18) Uani 1 1 d . . . . .
H17 H 0.787800 0.595086 0.721813 0.054 Uiso 1 1 calc R U . . .
O1W O 0.6656(4) 0.4510(4) 0.6134(3) 0.0347(10) Uani 1 1 d . . . . .
H1WB H 0.675029 0.397330 0.563977 0.052 Uiso 1 1 d R U . . .
H1WA H 0.693089 0.413199 0.669697 0.052 Uiso 1 1 d R U . . .
O4 O 0.1690(4) 0.8313(4) 0.6503(3) 0.0408(12) Uani 1 1 d . . . . .
O5 O 0.2932(4) 0.6848(4) 0.5599(3) 0.0339(10) Uani 1 1 d . . . . .
C18 C 0.2281(5) 0.7916(5) 0.5737(4) 0.0301(14) Uani 1 1 d . . . . .
C19 C 0.2140(11) 0.8741(8) 0.4923(12) 0.030(3) Uani 0.769(18) 1 d D . P A 1
C20 C 0.1378(16) 0.9836(9) 0.4906(6) 0.049(3) Uani 0.769(18) 1 d D . P A 1
H20A H 0.076823 1.021137 0.538951 0.059 Uiso 0.769(18) 1 calc R U P A 1
C21 C 0.1700(17) 1.0306(11) 0.3986(8) 0.098(6) Uani 0.769(18) 1 d D . P A 1
H21A H 0.133802 1.107975 0.375194 0.117 Uiso 0.769(18) 1 calc R U P A 1
C22 C 0.2588(15) 0.9487(14) 0.3514(10) 0.077(6) Uani 0.769(18) 1 d D . P A 1
H22A H 0.297488 0.958296 0.289452 0.093 Uiso 0.769(18) 1 calc R U P A 1
O6 O 0.2847(12) 0.8472(10) 0.4082(8) 0.048(3) Uani 0.769(18) 1 d D . P A 1
C19' C 0.245(5) 0.879(3) 0.498(5) 0.030(3) Uani 0.231(18) 1 d D . P A 2
C20' C 0.292(7) 0.824(6) 0.416(4) 0.049(3) Uani 0.231(18) 1 d D . P A 2
H20B H 0.323488 0.740285 0.402076 0.059 Uiso 0.231(18) 1 calc R U P A 2
C21' C 0.281(7) 0.929(5) 0.355(5) 0.098(6) Uani 0.231(18) 1 d D . P A 2
H21B H 0.301492 0.925459 0.288600 0.117 Uiso 0.231(18) 1 calc R U P A 2
C22' C 0.239(4) 1.034(5) 0.4030(18) 0.077(6) Uani 0.231(18) 1 d D . P A 2
H22B H 0.235287 1.114671 0.378947 0.093 Uiso 0.231(18) 1 calc R U P A 2
O6' O 0.201(2) 1.002(2) 0.4935(15) 0.048(3) Uani 0.231(18) 1 d D . P A 2
O7 O 0.0687(4) 0.6130(4) 0.7238(3) 0.0420(12) Uani 1 1 d . . . . .
O8 O 0.2574(4) 0.4991(4) 0.6917(3) 0.0402(11) Uani 1 1 d . . . . .
C23 C 0.1418(6) 0.5202(6) 0.6882(4) 0.0352(15) Uani 1 1 d . . . . .
C24 C 0.0906(6) 0.4333(7) 0.6374(6) 0.068(3) Uani 1 1 d D . . . .
C25 C 0.1370(12) 0.3759(12) 0.5553(9) 0.085(4) Uani 0.650(6) 1 d D . P B 1
H25A H 0.216409 0.376434 0.520621 0.102 Uiso 0.650(6) 1 calc R U P B 1
C26 C 0.0410(14) 0.3133(16) 0.5310(12) 0.109(4) Uani 0.650(6) 1 d D U P B 1
H26A H 0.034366 0.281722 0.471609 0.131 Uiso 0.650(6) 1 calc R U P B 1
C27 C -0.0396(17) 0.3096(15) 0.6139(10) 0.109(4) Uani 0.650(6) 1 d D U P B 1
H27A H -0.096578 0.254788 0.627792 0.131 Uiso 0.650(6) 1 calc R U P B 1
O9 O -0.0212(7) 0.4000(7) 0.6718(6) 0.067(2) Uani 0.650(6) 1 d D . P B 1
O9' O 0.1474(12) 0.3122(10) 0.6447(11) 0.067(2) Uani 0.350(6) 1 d D . P B 2
C25' C -0.0145(14) 0.4593(19) 0.5970(14) 0.085(4) Uani 0.350(6) 1 d D . P B 2
H25B H -0.064795 0.535429 0.583863 0.102 Uiso 0.350(6) 1 calc R U P B 2
C26' C -0.026(2) 0.333(2) 0.580(2) 0.109(4) Uani 0.350(6) 1 d D . P B 2
H26B H -0.092207 0.311661 0.550805 0.131 Uiso 0.350(6) 1 calc R U P B 2
C27' C 0.067(2) 0.250(2) 0.610(2) 0.109(4) Uani 0.350(6) 1 d D . P B 2
H27B H 0.075784 0.162848 0.606692 0.131 Uiso 0.350(6) 1 calc R U P B 2
O10 O 0.4511(4) 0.4022(4) 0.5311(3) 0.0339(10) Uani 1 1 d . . . . .
O11 O 0.4639(4) 0.2653(4) 0.4209(3) 0.0393(11) Uani 1 1 d . . . . .
C28 C 0.4443(6) 0.2938(6) 0.5065(4) 0.0326(15) Uani 1 1 d . . . . .
C29 C 0.416(3) 0.199(2) 0.5752(13) 0.0386(17) Uani 0.380(15) 1 d D . P C 1
C30 C 0.3827(18) 0.0907(13) 0.5651(9) 0.054(4) Uani 0.620(15) 1 d D . P C 1
H30A H 0.372594 0.053671 0.508530 0.065 Uiso 0.620(15) 1 calc R U P C 1
C31 C 0.3650(16) 0.0423(13) 0.6586(9) 0.066(5) Uani 0.620(15) 1 d D . P C 1
H31A H 0.338845 -0.032995 0.676619 0.079 Uiso 0.620(15) 1 calc R U P C 1
C32 C 0.393(2) 0.1244(15) 0.7149(12) 0.067(5) Uani 0.620(15) 1 d D . P C 1
H32A H 0.393410 0.113500 0.780405 0.080 Uiso 0.620(15) 1 calc R U P C 1
O12 O 0.4205(11) 0.2258(11) 0.6671(7) 0.045(3) Uani 0.620(15) 1 d D . P C 1
C29' C 0.419(2) 0.2063(14) 0.5789(11) 0.0386(17) Uani 0.620(15) 1 d D . P C 2
C30' C 0.390(3) 0.215(3) 0.6722(14) 0.054(4) Uani 0.380(15) 1 d D . P C 2
H30B H 0.367407 0.288576 0.707447 0.065 Uiso 0.380(15) 1 calc R U P C 2
C31' C 0.398(3) 0.092(3) 0.709(2) 0.066(5) Uani 0.380(15) 1 d D . P C 2
H31B H 0.381425 0.067890 0.772697 0.079 Uiso 0.380(15) 1 calc R U P C 2
C32' C 0.434(2) 0.020(3) 0.6340(13) 0.067(5) Uani 0.380(15) 1 d D . P C 2
H32B H 0.445786 -0.067391 0.636275 0.080 Uiso 0.380(15) 1 calc R U P C 2
O12' O 0.4512(17) 0.0856(12) 0.5536(9) 0.045(3) Uani 0.380(15) 1 d D . P C 2
O13 O 0.4822(4) 0.4347(4) 0.7789(3) 0.0354(10) Uani 1 1 d . . . . .
O14 O 0.6776(4) 0.3287(4) 0.7755(3) 0.0503(13) Uani 1 1 d . . . . .
C33 C 0.5682(6) 0.3610(6) 0.8102(5) 0.0380(16) Uani 1 1 d . . . . .
C34 C 0.5376(12) 0.2891(10) 0.8995(11) 0.059(3) Uani 0.584(6) 1 d D U P D 1
F1 F 0.5637(8) 0.1685(7) 0.8905(6) 0.075(2) Uani 0.584(6) 1 d D U P D 1
F2 F 0.6082(12) 0.3081(10) 0.9630(7) 0.088(3) Uani 0.584(6) 1 d D U P D 1
F3 F 0.4215(12) 0.3112(13) 0.9361(8) 0.098(4) Uani 0.584(6) 1 d D U P D 1
C34' C 0.5222(18) 0.3206(15) 0.9158(15) 0.059(3) Uani 0.416(6) 1 d D . P D 2
F1' F 0.5027(12) 0.4114(11) 0.9748(8) 0.075(2) Uani 0.416(6) 1 d D . P D 2
F2' F 0.6106(15) 0.2348(17) 0.9421(12) 0.098(4) Uani 0.416(6) 1 d D . P D 2
F3' F 0.419(2) 0.2785(17) 0.9130(13) 0.088(3) Uani 0.416(6) 1 d D . P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O10 2.353(4) . ?
Gd1 O8 2.355(4) . ?
Gd1 O1 2.379(4) . ?
Gd1 O13 2.397(4) . ?
Gd1 O1W 2.422(4) . ?
Gd1 O11 2.443(4) 2_666 ?
Gd1 O5 2.445(4) . ?
Gd1 O10 2.637(4) 2_666 ?
Gd1 O3 2.805(4) . ?
Gd1 C28 2.916(6) 2_666 ?
Zn1 O4 2.039(4) . ?
Zn1 O7 2.045(4) . ?
Zn1 O1 2.050(4) . ?
Zn1 N1 2.101(5) . ?
Zn1 N2 2.135(5) . ?
N1 C1 1.317(7) . ?
N1 C5 1.362(7) . ?
N2 C10 1.331(7) . ?
N2 C6 1.360(7) . ?
C1 C2 1.403(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(8) . ?
C4 C11 1.435(8) . ?
C5 C6 1.450(8) . ?
C6 C7 1.402(8) . ?
C7 C8 1.411(8) . ?
C7 C12 1.441(9) . ?
C8 C9 1.372(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.348(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O1 C13 1.309(7) . ?
O2 C13 1.230(7) . ?
O3 C17 1.355(7) . ?
O3 C14 1.385(7) . ?
C13 C14 1.469(8) . ?
C14 C15 1.335(9) . ?
C15 C16 1.435(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.341(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
O1W H1WB 0.9229 . ?
O1W H1WA 0.9623 . ?
O4 C18 1.253(7) . ?
O5 C18 1.272(6) . ?
C18 C19' 1.45(6) . ?
C18 C19 1.475(15) . ?
C19 C20 1.344(8) . ?
C19 O6 1.362(8) . ?
C20 C21 1.436(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.334(9) . ?
C21 H21A 0.9500 . ?
C22 O6 1.383(8) . ?
C22 H22A 0.9500 . ?
C19' C20' 1.340(10) . ?
C19' O6' 1.370(10) . ?
C20' C21' 1.440(10) . ?
C20' H20B 0.9500 . ?
C21' C22' 1.340(10) . ?
C21' H21B 0.9500 . ?
C22' O6' 1.373(10) . ?
C22' H22B 0.9500 . ?
O7 C23 1.259(7) . ?
O8 C23 1.260(7) . ?
C23 C24 1.457(9) . ?
C24 C25' 1.345(10) . ?
C24 C25 1.353(9) . ?
C24 O9 1.377(7) . ?
C24 O9' 1.381(9) . ?
C25 C26 1.449(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.398(10) . ?
C26 H26A 0.9500 . ?
C27 O9 1.380(9) . ?
C27 H27A 0.9500 . ?
O9' C27' 1.368(10) . ?
C25' C26' 1.457(10) . ?
C25' H25B 0.9500 . ?
C26' C27' 1.364(10) . ?
C26' H26B 0.9500 . ?
C27' H27B 0.9500 . ?
O10 C28 1.279(7) . ?
O11 C28 1.263(7) . ?
C28 C29' 1.442(18) . ?
C28 C29 1.47(2) . ?
C29 C30 1.337(10) . ?
C29 O12 1.373(10) . ?
C30 C31 1.441(9) . ?
C30 H30A 0.9500 . ?
C31 C32 1.337(9) . ?
C31 H31A 0.9500 . ?
C32 O12 1.364(9) . ?
C32 H32A 0.9500 . ?
C29' C30' 1.343(10) . ?
C29' O12' 1.365(9) . ?
C30' C31' 1.439(10) . ?
C30' H30B 0.9500 . ?
C31' C32' 1.340(10) . ?
C31' H31B 0.9500 . ?
C32' O12' 1.365(10) . ?
C32' H32B 0.9500 . ?
O13 C33 1.256(7) . ?
O14 C33 1.236(7) . ?
C33 C34 1.529(17) . ?
C33 C34' 1.62(3) . ?
C34 F3 1.299(9) . ?
C34 F1 1.320(9) . ?
C34 F2 1.321(9) . ?
C34' F1' 1.304(10) . ?
C34' F3' 1.310(10) . ?
C34' F2' 1.317(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Gd1 O8 79.54(15) . . ?
O10 Gd1 O1 154.14(14) . . ?
O8 Gd1 O1 75.57(14) . . ?
O10 Gd1 O13 101.08(14) . . ?
O8 Gd1 O13 74.91(15) . . ?
O1 Gd1 O13 79.16(14) . . ?
O10 Gd1 O1W 75.35(14) . . ?
O8 Gd1 O1W 136.06(15) . . ?
O1 Gd1 O1W 128.51(13) . . ?
O13 Gd1 O1W 75.31(14) . . ?
O10 Gd1 O11 115.63(14) . 2_666 ?
O8 Gd1 O11 139.62(15) . 2_666 ?
O1 Gd1 O11 80.45(14) . 2_666 ?
O13 Gd1 O11 131.47(14) . 2_666 ?
O1W Gd1 O11 84.14(15) . 2_666 ?
O10 Gd1 O5 86.87(14) . . ?
O8 Gd1 O5 71.63(15) . . ?
O1 Gd1 O5 78.82(13) . . ?
O13 Gd1 O5 143.51(14) . . ?
O1W Gd1 O5 140.59(13) . . ?
O11 Gd1 O5 72.18(15) 2_666 . ?
O10 Gd1 O10 64.53(16) . 2_666 ?
O8 Gd1 O10 128.52(14) . 2_666 ?
O1 Gd1 O10 128.33(13) . 2_666 ?
O13 Gd1 O10 144.53(13) . 2_666 ?
O1W Gd1 O10 69.76(13) . 2_666 ?
O11 Gd1 O10 51.12(13) 2_666 2_666 ?
O5 Gd1 O10 70.84(13) . 2_666 ?
O10 Gd1 O3 144.21(13) . . ?
O8 Gd1 O3 126.35(14) . . ?
O1 Gd1 O3 60.26(12) . . ?
O13 Gd1 O3 68.56(13) . . ?
O1W Gd1 O3 68.91(13) . . ?
O11 Gd1 O3 63.06(13) 2_666 . ?
O5 Gd1 O3 122.40(13) . . ?
O10 Gd1 O3 103.36(13) 2_666 . ?
O10 Gd1 C28 90.33(17) . 2_666 ?
O8 Gd1 C28 137.63(16) . 2_666 ?
O1 Gd1 C28 103.36(16) . 2_666 ?
O13 Gd1 C28 147.34(16) . 2_666 ?
O1W Gd1 C28 78.26(15) . 2_666 ?
O11 Gd1 C28 25.36(15) 2_666 2_666 ?
O5 Gd1 C28 66.78(16) . 2_666 ?
O10 Gd1 C28 26.02(14) 2_666 2_666 ?
O3 Gd1 C28 84.27(16) . 2_666 ?
O4 Zn1 O7 92.67(19) . . ?
O4 Zn1 O1 90.68(17) . . ?
O7 Zn1 O1 121.98(16) . . ?
O4 Zn1 N1 93.26(17) . . ?
O7 Zn1 N1 104.09(18) . . ?
O1 Zn1 N1 133.51(17) . . ?
O4 Zn1 N2 172.12(17) . . ?
O7 Zn1 N2 91.08(19) . . ?
O1 Zn1 N2 93.22(17) . . ?
N1 Zn1 N2 79.10(18) . . ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Zn1 128.4(4) . . ?
C5 N1 Zn1 112.9(4) . . ?
C10 N2 C6 118.0(5) . . ?
C10 N2 Zn1 128.9(4) . . ?
C6 N2 Zn1 112.9(4) . . ?
N1 C1 C2 123.4(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 117.5(6) . . ?
C5 C4 C11 118.5(6) . . ?
C3 C4 C11 124.0(6) . . ?
N1 C5 C4 122.2(5) . . ?
N1 C5 C6 118.2(5) . . ?
C4 C5 C6 119.5(5) . . ?
N2 C6 C7 123.5(6) . . ?
N2 C6 C5 116.3(5) . . ?
C7 C6 C5 120.1(5) . . ?
C6 C7 C8 116.6(6) . . ?
C6 C7 C12 118.9(6) . . ?
C8 C7 C12 124.5(6) . . ?
C9 C8 C7 119.7(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 122.6(6) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C4 122.1(6) . . ?
C12 C11 H11 118.9 . . ?
C4 C11 H11 118.9 . . ?
C11 C12 C7 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C13 O1 Zn1 113.2(4) . . ?
C13 O1 Gd1 132.3(4) . . ?
Zn1 O1 Gd1 113.50(17) . . ?
C17 O3 C14 106.0(5) . . ?
C17 O3 Gd1 137.1(4) . . ?
C14 O3 Gd1 113.8(3) . . ?
O2 C13 O1 123.6(6) . . ?
O2 C13 C14 120.7(6) . . ?
O1 C13 C14 115.7(5) . . ?
C15 C14 O3 110.0(6) . . ?
C15 C14 C13 134.6(6) . . ?
O3 C14 C13 115.2(5) . . ?
C14 C15 C16 106.8(6) . . ?
C14 C15 H15 126.6 . . ?
C16 C15 H15 126.6 . . ?
C17 C16 C15 106.0(6) . . ?
C17 C16 H16 127.0 . . ?
C15 C16 H16 127.0 . . ?
C16 C17 O3 111.2(6) . . ?
C16 C17 H17 124.4 . . ?
O3 C17 H17 124.4 . . ?
Gd1 O1W H1WB 109.4 . . ?
Gd1 O1W H1WA 111.4 . . ?
H1WB O1W H1WA 114.0 . . ?
C18 O4 Zn1 124.6(4) . . ?
C18 O5 Gd1 134.5(4) . . ?
O4 C18 O5 125.4(6) . . ?
O4 C18 C19' 118(2) . . ?
O5 C18 C19' 115(2) . . ?
O4 C18 C19 116.5(7) . . ?
O5 C18 C19 118.0(7) . . ?
C20 C19 O6 111.6(12) . . ?
C20 C19 C18 126.7(12) . . ?
O6 C19 C18 121.6(7) . . ?
C19 C20 C21 104.1(11) . . ?
C19 C20 H20A 128.0 . . ?
C21 C20 H20A 128.0 . . ?
C22 C21 C20 109.3(10) . . ?
C22 C21 H21A 125.4 . . ?
C20 C21 H21A 125.4 . . ?
C21 C22 O6 108.1(11) . . ?
C21 C22 H22A 125.9 . . ?
O6 C22 H22A 125.9 . . ?
C19 O6 C22 106.8(11) . . ?
C20' C19' O6' 115(5) . . ?
C20' C19' C18 113(3) . . ?
O6' C19' C18 130(5) . . ?
C19' C20' C21' 100(6) . . ?
C19' C20' H20B 129.9 . . ?
C21' C20' H20B 129.9 . . ?
C22' C21' C20' 111(6) . . ?
C22' C21' H21B 124.4 . . ?
C20' C21' H21B 124.4 . . ?
C21' C22' O6' 108(5) . . ?
C21' C22' H22B 126.1 . . ?
O6' C22' H22B 126.1 . . ?
C19' O6' C22' 104(4) . . ?
C23 O7 Zn1 110.8(4) . . ?
C23 O8 Gd1 147.0(4) . . ?
O7 C23 O8 124.0(6) . . ?
O7 C23 C24 118.3(6) . . ?
O8 C23 C24 117.7(6) . . ?
C25 C24 O9 110.3(8) . . ?
C25' C24 O9' 118.9(12) . . ?
C25' C24 C23 125.6(11) . . ?
C25 C24 C23 129.2(8) . . ?
O9 C24 C23 120.5(7) . . ?
O9' C24 C23 114.8(8) . . ?
C24 C25 C26 106.0(11) . . ?
C24 C25 H25A 127.0 . . ?
C26 C25 H25A 127.0 . . ?
C27 C26 C25 105.0(13) . . ?
C27 C26 H26A 127.5 . . ?
C25 C26 H26A 127.5 . . ?
O9 C27 C26 107.4(14) . . ?
O9 C27 H27A 126.3 . . ?
C26 C27 H27A 126.3 . . ?
C24 O9 C27 107.2(10) . . ?
C27' O9' C24 103.0(13) . . ?
C24 C25' C26' 97.4(13) . . ?
C24 C25' H25B 131.3 . . ?
C26' C25' H25B 131.3 . . ?
C27' C26' C25' 112.4(16) . . ?
C27' C26' H26B 123.8 . . ?
C25' C26' H26B 123.8 . . ?
C26' C27' O9' 108.3(17) . . ?
C26' C27' H27B 125.9 . . ?
O9' C27' H27B 125.9 . . ?
C28 O10 Gd1 154.1(4) . . ?
C28 O10 Gd1 89.2(4) . 2_666 ?
Gd1 O10 Gd1 115.47(16) . 2_666 ?
C28 O11 Gd1 98.7(4) . 2_666 ?
O11 C28 O10 119.8(6) . . ?
O11 C28 C29' 122.1(7) . . ?
O10 C28 C29' 118.1(7) . . ?
O11 C28 C29 118.3(7) . . ?
O10 C28 C29 122.0(8) . . ?
O11 C28 Gd1 55.9(3) . 2_666 ?
O10 C28 Gd1 64.8(3) . 2_666 ?
C29 C28 Gd1 167.8(12) . 2_666 ?
C30 C29 O12 112.5(19) . . ?
C30 C29 C28 131.4(14) . . ?
O12 C29 C28 116.1(14) . . ?
C29 C30 C31 104.9(15) . . ?
C29 C30 H30A 127.5 . . ?
C31 C30 H30A 127.5 . . ?
C32 C31 C30 106.2(13) . . ?
C32 C31 H31A 126.9 . . ?
C30 C31 H31A 126.9 . . ?
C31 C32 O12 111.9(15) . . ?
C31 C32 H32A 124.0 . . ?
O12 C32 H32A 124.0 . . ?
C32 O12 C29 104.2(16) . . ?
C30' C29' O12' 110(2) . . ?
C30' C29' C28 133.4(19) . . ?
O12' C29' C28 115.7(13) . . ?
C29' C30' C31' 108(3) . . ?
C29' C30' H30B 126.1 . . ?
C31' C30' H30B 126.1 . . ?
C32' C31' C30' 104(3) . . ?
C32' C31' H31B 127.9 . . ?
C30' C31' H31B 127.9 . . ?
C31' C32' O12' 112(3) . . ?
C31' C32' H32B 123.9 . . ?
O12' C32' H32B 123.9 . . ?
C32' O12' C29' 106.0(18) . . ?
C33 O13 Gd1 138.1(4) . . ?
O14 C33 O13 129.3(6) . . ?
O14 C33 C34 111.7(7) . . ?
O13 C33 C34 118.8(7) . . ?
O14 C33 C34' 120.5(8) . . ?
O13 C33 C34' 109.9(7) . . ?
F3 C34 F1 104.1(11) . . ?
F3 C34 F2 109.2(14) . . ?
F1 C34 F2 102.2(10) . . ?
F3 C34 C33 115.2(10) . . ?
F1 C34 C33 115.0(11) . . ?
F2 C34 C33 110.3(10) . . ?
F1' C34' F3' 110.1(16) . . ?
F1' C34' F2' 108.3(15) . . ?
F3' C34' F2' 111(2) . . ?
F1' C34' C33 112.6(15) . . ?
F3' C34' C33 106.9(14) . . ?
F2' C34' C33 107.5(14) . . ?

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
C5 N1 C1 C2 -0.1(9) . . . . ?
Zn1 N1 C1 C2 175.0(5) . . . . ?
N1 C1 C2 C3 -0.6(10) . . . . ?
C1 C2 C3 C4 1.2(10) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C2 C3 C4 C11 179.2(6) . . . . ?
C1 N1 C5 C4 0.4(9) . . . . ?
Zn1 N1 C5 C4 -175.5(5) . . . . ?
C1 N1 C5 C6 -178.4(5) . . . . ?
Zn1 N1 C5 C6 5.7(7) . . . . ?
C3 C4 C5 N1 0.1(9) . . . . ?
C11 C4 C5 N1 180.0(6) . . . . ?
C3 C4 C5 C6 178.9(6) . . . . ?
C11 C4 C5 C6 -1.2(9) . . . . ?
C10 N2 C6 C7 0.6(9) . . . . ?
Zn1 N2 C6 C7 175.1(5) . . . . ?
C10 N2 C6 C5 179.8(5) . . . . ?
Zn1 N2 C6 C5 -5.6(7) . . . . ?
N1 C5 C6 N2 0.0(8) . . . . ?
C4 C5 C6 N2 -178.9(6) . . . . ?
N1 C5 C6 C7 179.3(6) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
N2 C6 C7 C8 -1.0(10) . . . . ?
C5 C6 C7 C8 179.8(6) . . . . ?
N2 C6 C7 C12 -179.1(6) . . . . ?
C5 C6 C7 C12 1.7(9) . . . . ?
C6 C7 C8 C9 1.0(10) . . . . ?
C12 C7 C8 C9 179.0(7) . . . . ?
C7 C8 C9 C10 -0.7(11) . . . . ?
C6 N2 C10 C9 -0.2(10) . . . . ?
Zn1 N2 C10 C9 -173.8(5) . . . . ?
C8 C9 C10 N2 0.3(11) . . . . ?
C5 C4 C11 C12 -0.3(10) . . . . ?
C3 C4 C11 C12 179.6(7) . . . . ?
C4 C11 C12 C7 2.5(11) . . . . ?
C6 C7 C12 C11 -3.2(10) . . . . ?
C8 C7 C12 C11 178.9(7) . . . . ?
Zn1 O1 C13 O2 -2.7(7) . . . . ?
Gd1 O1 C13 O2 165.3(4) . . . . ?
Zn1 O1 C13 C14 178.0(4) . . . . ?
Gd1 O1 C13 C14 -14.1(7) . . . . ?
C17 O3 C14 C15 -0.2(7) . . . . ?
Gd1 O3 C14 C15 -163.9(4) . . . . ?
C17 O3 C14 C13 176.3(5) . . . . ?
Gd1 O3 C14 C13 12.7(6) . . . . ?
O2 C13 C14 C15 -6.3(11) . . . . ?
O1 C13 C14 C15 173.1(7) . . . . ?
O2 C13 C14 O3 178.3(5) . . . . ?
O1 C13 C14 O3 -2.3(7) . . . . ?
O3 C14 C15 C16 0.2(7) . . . . ?
C13 C14 C15 C16 -175.4(7) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C15 C16 C17 O3 -0.1(8) . . . . ?
C14 O3 C17 C16 0.2(7) . . . . ?
Gd1 O3 C17 C16 157.9(4) . . . . ?
Zn1 O4 C18 O5 0.9(9) . . . . ?
Zn1 O4 C18 C19' -166(2) . . . . ?
Zn1 O4 C18 C19 177.1(6) . . . . ?
Gd1 O5 C18 O4 -47.2(9) . . . . ?
Gd1 O5 C18 C19' 120(2) . . . . ?
Gd1 O5 C18 C19 136.6(7) . . . . ?
O4 C18 C19 C20 -5.0(14) . . . . ?
O5 C18 C19 C20 171.5(10) . . . . ?
O4 C18 C19 O6 172.0(9) . . . . ?
O5 C18 C19 O6 -11.4(13) . . . . ?
O6 C19 C20 C21 -3.4(11) . . . . ?
C18 C19 C20 C21 173.9(11) . . . . ?
C19 C20 C21 C22 1.2(13) . . . . ?
C20 C21 C22 O6 1.4(15) . . . . ?
C20 C19 O6 C22 4.3(11) . . . . ?
C18 C19 O6 C22 -173.1(11) . . . . ?
C21 C22 O6 C19 -3.4(13) . . . . ?
O4 C18 C19' C20' -170(3) . . . . ?
O5 C18 C19' C20' 21(4) . . . . ?
O4 C18 C19' O6' -4(6) . . . . ?
O5 C18 C19' O6' -173(4) . . . . ?
O6' C19' C20' C21' 4(2) . . . . ?
C18 C19' C20' C21' 172(4) . . . . ?
C19' C20' C21' C22' 4(2) . . . . ?
C20' C21' C22' O6' -10(4) . . . . ?
C20' C19' O6' C22' -9(4) . . . . ?
C18 C19' O6' C22' -175(5) . . . . ?
C21' C22' O6' C19' 11(4) . . . . ?
Zn1 O7 C23 O8 7.3(8) . . . . ?
Zn1 O7 C23 C24 -170.8(5) . . . . ?
Gd1 O8 C23 O7 -69.9(10) . . . . ?
Gd1 O8 C23 C24 108.3(8) . . . . ?
O7 C23 C24 C25' 24.2(15) . . . . ?
O8 C23 C24 C25' -154.1(13) . . . . ?
O7 C23 C24 C25 137.4(10) . . . . ?
O8 C23 C24 C25 -40.9(13) . . . . ?
O7 C23 C24 O9 -41.9(11) . . . . ?
O8 C23 C24 O9 139.8(7) . . . . ?
O7 C23 C24 O9' -146.1(9) . . . . ?
O8 C23 C24 O9' 35.7(11) . . . . ?
O9 C24 C25 C26 6.9(13) . . . . ?
C23 C24 C25 C26 -172.4(11) . . . . ?
C24 C25 C26 C27 -16.9(18) . . . . ?
C25 C26 C27 O9 21(2) . . . . ?
C25 C24 O9 C27 5.9(12) . . . . ?
C23 C24 O9 C27 -174.7(11) . . . . ?
C26 C27 O9 C24 -16.8(17) . . . . ?
C25' C24 O9' C27' -3.5(18) . . . . ?
C23 C24 O9' C27' 167.4(15) . . . . ?
O9' C24 C25' C26' 2.3(18) . . . . ?
C23 C24 C25' C26' -167.6(15) . . . . ?
C24 C25' C26' C27' 0(3) . . . . ?
C25' C26' C27' O9' -2(4) . . . . ?
C24 O9' C27' C26' 3(3) . . . . ?
Gd1 O11 C28 O10 11.5(6) 2_666 . . . ?
Gd1 O11 C28 C29' -166.0(11) 2_666 . . . ?
Gd1 O11 C28 C29 -167.4(14) 2_666 . . . ?
Gd1 O10 C28 O11 -173.7(6) . . . . ?
Gd1 O10 C28 O11 -10.5(6) 2_666 . . . ?
Gd1 O10 C28 C29' 4.0(16) . . . . ?
Gd1 O10 C28 C29' 167.1(11) 2_666 . . . ?
Gd1 O10 C28 C29 5.2(19) . . . . ?
Gd1 O10 C28 C29 168.4(15) 2_666 . . . ?
Gd1 O10 C28 Gd1 -163.2(9) . . . 2_666 ?
O11 C28 C29 C30 -15(3) . . . . ?
O10 C28 C29 C30 166(2) . . . . ?
Gd1 C28 C29 C30 -74(5) 2_666 . . . ?
O11 C28 C29 O12 167.3(15) . . . . ?
O10 C28 C29 O12 -12(3) . . . . ?
Gd1 C28 C29 O12 109(3) 2_666 . . . ?
O12 C29 C30 C31 -0.7(19) . . . . ?
C28 C29 C30 C31 -178(3) . . . . ?
C29 C30 C31 C32 -1.6(16) . . . . ?
C30 C31 C32 O12 3(2) . . . . ?
C31 C32 O12 C29 -4(2) . . . . ?
C30 C29 O12 C32 3(2) . . . . ?
C28 C29 O12 C32 -179.3(19) . . . . ?
O11 C28 C29' C30' -176(2) . . . . ?
O10 C28 C29' C30' 6(3) . . . . ?
Gd1 C28 C29' C30' 107(4) 2_666 . . . ?
O11 C28 C29' O12' 18(2) . . . . ?
O10 C28 C29' O12' -159.7(15) . . . . ?
Gd1 C28 C29' O12' -59(4) 2_666 . . . ?
O12' C29' C30' C31' -2.9(18) . . . . ?
C28 C29' C30' C31' -169(2) . . . . ?
C29' C30' C31' C32' 1.0(19) . . . . ?
C30' C31' C32' O12' 1(2) . . . . ?
C31' C32' O12' C29' -3(3) . . . . ?
C30' C29' O12' C32' 4(2) . . . . ?
C28 C29' O12' C32' 172.7(16) . . . . ?
Gd1 O13 C33 O14 3.3(12) . . . . ?
Gd1 O13 C33 C34 -170.6(6) . . . . ?
Gd1 O13 C33 C34' 176.1(7) . . . . ?
O14 C33 C34 F3 -174.8(11) . . . . ?
O13 C33 C34 F3 0.1(14) . . . . ?
O14 C33 C34 F1 -53.8(12) . . . . ?
O13 C33 C34 F1 121.1(10) . . . . ?
O14 C33 C34 F2 61.0(11) . . . . ?
O13 C33 C34 F2 -124.1(9) . . . . ?
O14 C33 C34' F1' 106.7(12) . . . . ?
O13 C33 C34' F1' -66.8(14) . . . . ?
O14 C33 C34' F3' -132.3(12) . . . . ?
O13 C33 C34' F3' 54.3(15) . . . . ?
O14 C33 C34' F2' -12.5(18) . . . . ?
O13 C33 C34' F2' 174.0(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O14 0.96 1.77 2.677(6) 155 . yes
O1W H1WB O5 0.92 1.99 2.892(6) 166 2_666 yes

_refine_diff_density_max         0.828
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.124

