# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2294100'
loop_
_audit_author_name
_audit_author_address
'Liang-Liang Zhang'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_vrf_RINTA01_m                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: We have used long exposure time and best crystal to obtain 
best data set. The high Rint attributes to the poor quality of crystal.
;

_vrf_PLAT020_m                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.454 Report
RESPONSE: We have used long exposure time and best crystal to obtain 
best data set. The high Rint attributes to the poor quality of crystal.
;
_vrf_THETM01_m                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: We have used long exposure time and best crystal to obtain 
best data set. The high Rint attributes to the poor quality of crystal.
;
_vrf_PLAT029_m                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: We have used long exposure time and best crystal to obtain 
best data set. The high Rint attributes to the poor quality of crystal.
;
_audit_creation_date             2024-06-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H40 N4 O32 Zr6, 8[C3H7NO]'
_chemical_formula_sum            'C68 H40 N4 O32 Zr6'
_chemical_formula_weight         1972.36
_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'
Zr Zr -2.9673 0.5597 '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           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.936(2)
_cell_length_b                   30.464(4)
_cell_length_c                   31.068(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16975(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.241
_cell_measurement_theta_min      2.271
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5740
_exptl_absorpt_correction_type   multi-scan
_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   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.4535
_diffrn_reflns_av_unetI/netI     0.2175
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            42911
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        23.359
_diffrn_reflns_theta_max         23.359
_diffrn_reflns_theta_min         2.367
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1713
_reflns_number_total             3183
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3183
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.1931
_refine_ls_R_factor_gt           0.1319
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1539P)²+33.6293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2668
_refine_ls_wR_factor_ref         0.3014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim N1 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6: within 3.7A
with sigma of 0.005 and sigma for terminal atoms of 0.001 within 3.7A
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.000000 0.42010(6) 0.000000 0.0413(8) Uani 1 4 d S T P . .
Zr2 Zr 0.09892(10) 0.500000 0.05710(4) 0.0446(7) Uani 1 2 d S T P . .
O1 O 0.0743(5) 0.3828(2) 0.0420(2) 0.0711(15) Uani 1 1 d . U . . .
O2 O 0.1367(5) 0.4334(2) 0.0809(2) 0.0737(13) Uani 1 1 d . U . . .
O3 O 0.000000 0.4606(3) 0.0561(3) 0.0735(14) Uani 1 2 d S TU P . .
O4 O 0.1021(7) 0.4614(3) 0.000000 0.0737(14) Uani 1 2 d S TU P . .
O5 O 0.0881(7) 0.500000 0.1277(3) 0.0737(13) Uani 1 2 d S TU P . .
O6 O 0.2210(8) 0.500000 0.0531(3) 0.0739(13) Uani 1 2 d S TU P . .
N1 N 0.250000 0.250000 0.1611(4) 0.0740(17) Uani 1 2 d S TU P . .
C1 C 0.1205(9) 0.3939(4) 0.0713(4) 0.0732(15) Uani 1 1 d . U . . .
C2 C 0.1542(8) 0.3575(4) 0.0942(4) 0.0728(15) Uani 1 1 d . U . . .
C3 C 0.1483(8) 0.3149(4) 0.0799(4) 0.0740(15) Uani 1 1 d . U . . .
H3 H 0.121601 0.309881 0.053986 0.089 Uiso 1 1 calc R U . . .
C4 C 0.1782(8) 0.2790(4) 0.1006(4) 0.0754(16) Uani 1 1 d . U . . .
H4 H 0.169949 0.250086 0.090314 0.090 Uiso 1 1 calc R U . . .
C5 C 0.2220(9) 0.2871(4) 0.1380(4) 0.0742(16) Uani 1 1 d . U . . .
C6 C 0.2282(8) 0.3289(4) 0.1541(4) 0.0745(16) Uani 1 1 d . U . . .
H6 H 0.253271 0.333737 0.180621 0.089 Uiso 1 1 calc R U . . .
C7 C 0.1979(8) 0.3637(4) 0.1320(4) 0.0740(15) Uani 1 1 d . U . . .
H7 H 0.206385 0.392667 0.142151 0.089 Uiso 1 1 calc R U . . .
C8 C 0.250000 0.250000 0.2059(6) 0.0738(18) Uani 1 2 d S TU P . .
C9 C 0.1839(10) 0.2491(4) 0.2280(4) 0.0756(19) Uani 1 1 d . U . . .
H9 H 0.138087 0.247081 0.212708 0.091 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
Zr1 Zr2 3.4955(17) 2_565 ?
Zr1 Zr2 3.4955(17) 18 ?
Zr1 Zr2 3.4955(17) . ?
Zr1 Zr2 3.4955(17) 17_565 ?
Zr1 O1 2.184(8) 19 ?
Zr1 O1 2.184(8) 4 ?
Zr1 O1 2.184(8) 18 ?
Zr1 O1 2.184(8) . ?
Zr1 O3 2.135(10) . ?
Zr1 O3 2.135(10) 18 ?
Zr1 O4 2.222(13) . ?
Zr1 O4 2.222(12) 19 ?
Zr2 Zr2 3.548(4) 2_565 ?
Zr2 Zr2 3.548(3) 18 ?
Zr2 O2 2.264(8) 20_565 ?
Zr2 O2 2.264(8) . ?
Zr2 O3 2.143(6) 2_565 ?
Zr2 O3 2.142(6) . ?
Zr2 O4 2.129(6) 3_565 ?
Zr2 O4 2.129(6) . ?
Zr2 O5 2.202(11) . ?
Zr2 O6 2.194(15) . ?
O1 C1 1.276(15) . ?
O2 C1 1.274(14) . ?
N1 C5 1.430(13) . ?
N1 C5 1.430(13) 14 ?
N1 C8 1.39(2) . ?
C1 C2 1.449(17) . ?
C2 C3 1.375(16) . ?
C2 C7 1.424(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.423(16) . ?
C5 C6 1.373(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(16) . ?
C8 C9 1.369(16) 14 ?
C9 C9 1.37(2) 7 ?
C9 H9 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
Zr2 Zr1 Zr2 60.99(5) 2_565 17_565 ?
Zr2 Zr1 Zr2 91.74(5) 18 2_565 ?
Zr2 Zr1 Zr2 61.00(6) . 2_565 ?
Zr2 Zr1 Zr2 60.99(5) . 18 ?
Zr2 Zr1 Zr2 91.74(5) . 17_565 ?
Zr2 Zr1 Zr2 61.00(6) 18 17_565 ?
O1 Zr1 Zr2 167.2(2) 19 18 ?
O1 Zr1 Zr2 75.5(2) . . ?
O1 Zr1 Zr2 110.9(2) 19 17_565 ?
O1 Zr1 Zr2 75.5(2) 18 18 ?
O1 Zr1 Zr2 75.5(2) 4 17_565 ?
O1 Zr1 Zr2 110.9(2) . 18 ?
O1 Zr1 Zr2 111.7(2) . 2_565 ?
O1 Zr1 Zr2 111.7(2) 19 . ?
O1 Zr1 Zr2 167.2(2) 4 . ?
O1 Zr1 Zr2 110.9(2) 18 . ?
O1 Zr1 Zr2 111.7(2) 18 17_565 ?
O1 Zr1 Zr2 75.5(2) 19 2_565 ?
O1 Zr1 Zr2 167.2(2) . 17_565 ?
O1 Zr1 Zr2 111.7(2) 4 18 ?
O1 Zr1 Zr2 110.9(2) 4 2_565 ?
O1 Zr1 Zr2 167.2(2) 18 2_565 ?
O1 Zr1 O1 73.3(4) 18 . ?
O1 Zr1 O1 117.2(4) 4 . ?
O1 Zr1 O1 117.2(4) 19 18 ?
O1 Zr1 O1 75.2(5) 4 18 ?
O1 Zr1 O1 75.2(5) 19 . ?
O1 Zr1 O1 73.3(4) 4 19 ?
O1 Zr1 O4 78.0(3) 19 19 ?
O1 Zr1 O4 78.0(3) 4 19 ?
O1 Zr1 O4 78.0(3) 18 . ?
O1 Zr1 O4 142.9(2) . 19 ?
O1 Zr1 O4 142.9(2) 18 19 ?
O1 Zr1 O4 142.9(2) 4 . ?
O1 Zr1 O4 142.9(2) 19 . ?
O1 Zr1 O4 78.0(3) . . ?
O3 Zr1 Zr2 35.27(14) . 2_565 ?
O3 Zr1 Zr2 35.27(14) 18 18 ?
O3 Zr1 Zr2 35.27(14) 18 17_565 ?
O3 Zr1 Zr2 90.7(2) 18 . ?
O3 Zr1 Zr2 90.7(2) . 17_565 ?
O3 Zr1 Zr2 35.27(14) . . ?
O3 Zr1 Zr2 90.7(2) . 18 ?
O3 Zr1 Zr2 90.7(2) 18 2_565 ?
O3 Zr1 O1 79.2(3) . 19 ?
O3 Zr1 O1 142.0(2) 18 19 ?
O3 Zr1 O1 142.0(2) 18 . ?
O3 Zr1 O1 79.2(3) 18 18 ?
O3 Zr1 O1 142.0(2) . 4 ?
O3 Zr1 O1 142.0(2) . 18 ?
O3 Zr1 O1 79.2(3) . . ?
O3 Zr1 O1 79.2(3) 18 4 ?
O3 Zr1 O3 109.4(6) 18 . ?
O3 Zr1 O4 70.9(2) . . ?
O3 Zr1 O4 70.9(2) . 19 ?
O3 Zr1 O4 70.9(2) 18 19 ?
O3 Zr1 O4 70.9(2) 18 . ?
O4 Zr1 Zr2 35.65(15) 19 2_565 ?
O4 Zr1 Zr2 35.65(15) . . ?
O4 Zr1 Zr2 91.4(3) . 17_565 ?
O4 Zr1 Zr2 91.4(3) . 2_565 ?
O4 Zr1 Zr2 35.65(15) 19 17_565 ?
O4 Zr1 Zr2 91.4(3) 19 18 ?
O4 Zr1 Zr2 91.4(3) 19 . ?
O4 Zr1 Zr2 35.65(15) . 18 ?
O4 Zr1 O4 111.1(6) 19 . ?
Zr1 Zr2 Zr1 88.26(5) 17_565 . ?
Zr1 Zr2 Zr2 59.50(2) . 18 ?
Zr1 Zr2 Zr2 59.50(3) . 2_565 ?
Zr1 Zr2 Zr2 59.50(2) 17_565 18 ?
Zr1 Zr2 Zr2 59.50(3) 17_565 2_565 ?
Zr2 Zr2 Zr2 90.0 18 2_565 ?
O2 Zr2 Zr1 160.4(2) . 17_565 ?
O2 Zr2 Zr1 72.2(2) 20_565 17_565 ?
O2 Zr2 Zr1 72.2(2) . . ?
O2 Zr2 Zr1 160.4(2) 20_565 . ?
O2 Zr2 Zr2 107.4(3) 20_565 2_565 ?
O2 Zr2 Zr2 107.4(3) . 2_565 ?
O2 Zr2 Zr2 109.08(19) 20_565 18 ?
O2 Zr2 Zr2 109.08(19) . 18 ?
O2 Zr2 O2 127.4(4) . 20_565 ?
O3 Zr2 Zr1 35.1(3) . . ?
O3 Zr2 Zr1 35.1(3) 2_565 17_565 ?
O3 Zr2 Zr1 87.9(3) . 17_565 ?
O3 Zr2 Zr1 87.9(3) 2_565 . ?
O3 Zr2 Zr2 34.1(2) 2_565 2_565 ?
O3 Zr2 Zr2 34.1(2) . 2_565 ?
O3 Zr2 Zr2 89.2(3) 2_565 18 ?
O3 Zr2 Zr2 89.2(3) . 18 ?
O3 Zr2 O2 75.5(3) 2_565 20_565 ?
O3 Zr2 O2 75.5(3) . . ?
O3 Zr2 O2 139.0(4) . 20_565 ?
O3 Zr2 O2 139.0(4) 2_565 . ?
O3 Zr2 O3 68.2(5) . 2_565 ?
O3 Zr2 O5 86.7(4) . . ?
O3 Zr2 O5 86.7(4) 2_565 . ?
O3 Zr2 O6 145.7(2) 2_565 . ?
O3 Zr2 O6 145.7(2) . . ?
O4 Zr2 Zr1 37.5(3) 3_565 17_565 ?
O4 Zr2 Zr1 37.5(3) . . ?
O4 Zr2 Zr1 88.6(3) 3_565 . ?
O4 Zr2 Zr1 88.6(3) . 17_565 ?
O4 Zr2 Zr2 91.6(4) . 2_565 ?
O4 Zr2 Zr2 91.5(4) 3_565 2_565 ?
O4 Zr2 Zr2 33.6(2) 3_565 18 ?
O4 Zr2 Zr2 33.6(2) . 18 ?
O4 Zr2 O2 76.7(3) . . ?
O4 Zr2 O2 76.7(3) 3_565 20_565 ?
O4 Zr2 O2 139.4(4) . 20_565 ?
O4 Zr2 O2 139.4(4) 3_565 . ?
O4 Zr2 O3 72.6(4) 3_565 2_565 ?
O4 Zr2 O3 108.7(4) 3_565 . ?
O4 Zr2 O3 72.6(4) . . ?
O4 Zr2 O3 108.7(4) . 2_565 ?
O4 Zr2 O4 67.1(5) . 3_565 ?
O4 Zr2 O5 146.3(2) . . ?
O4 Zr2 O5 146.3(2) 3_565 . ?
O4 Zr2 O6 85.7(4) 3_565 . ?
O4 Zr2 O6 85.7(4) . . ?
O5 Zr2 Zr1 117.4(2) . 17_565 ?
O5 Zr2 Zr1 117.4(2) . . ?
O5 Zr2 Zr2 175.0(3) . 18 ?
O5 Zr2 Zr2 85.0(3) . 2_565 ?
O5 Zr2 O2 72.6(2) . . ?
O5 Zr2 O2 72.6(2) . 20_565 ?
O6 Zr2 Zr1 118.53(17) . 17_565 ?
O6 Zr2 Zr1 118.53(17) . . ?
O6 Zr2 Zr2 86.7(3) . 18 ?
O6 Zr2 Zr2 176.7(3) . 2_565 ?
O6 Zr2 O2 73.7(3) . . ?
O6 Zr2 O2 73.7(3) . 20_565 ?
O6 Zr2 O5 98.3(4) . . ?
C1 O1 Zr1 133.2(7) . . ?
C1 O2 Zr2 134.6(9) . . ?
Zr1 O3 Zr2 109.6(3) . 2_565 ?
Zr1 O3 Zr2 109.6(3) . . ?
Zr2 O3 Zr2 111.8(5) . 2_565 ?
Zr2 O4 Zr1 106.9(4) 18 . ?
Zr2 O4 Zr1 106.9(4) . . ?
Zr2 O4 Zr2 112.8(5) 18 . ?
C5 N1 C5 119.6(13) . 14 ?
C8 N1 C5 120.2(6) . 14 ?
C8 N1 C5 120.2(6) . . ?
O1 C1 C2 114.8(11) . . ?
O2 C1 O1 124.5(12) . . ?
O2 C1 C2 120.8(13) . . ?
C3 C2 C1 122.1(12) . . ?
C3 C2 C7 115.6(11) . . ?
C7 C2 C1 122.2(11) . . ?
C2 C3 H3 117.7 . . ?
C2 C3 C4 124.7(13) . . ?
C4 C3 H3 117.7 . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.4(12) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 N1 118.0(10) . . ?
C6 C5 N1 121.4(11) . . ?
C6 C5 C4 120.1(12) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(12) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.8(12) . . ?
C6 C7 H7 119.1 . . ?
C9 C8 N1 120.0(9) . . ?
C9 C8 N1 120.0(9) 14 . ?
C9 C8 C9 120.0(17) 14 . ?
C8 C9 C9 119.9(9) . 7 ?
C8 C9 H9 120.1 . . ?
C9 C9 H9 120.1 7 . ?

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
Zr1 O1 C1 O2 -5(2) . . . . ?
Zr1 O1 C1 C2 174.8(8) . . . . ?
Zr2 O2 C1 O1 1(2) . . . . ?
Zr2 O2 C1 C2 -178.2(9) . . . . ?
O1 C1 C2 C3 12(2) . . . . ?
O1 C1 C2 C7 -170.1(13) . . . . ?
O2 C1 C2 C3 -168.5(13) . . . . ?
O2 C1 C2 C7 9(2) . . . . ?
N1 C5 C6 C7 -177.2(11) . . . . ?
N1 C8 C9 C9 -177.2(11) . . . 7 ?
C1 C2 C3 C4 -179.1(14) . . . . ?
C1 C2 C7 C6 178.3(13) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C2 C7 C6 -4(2) . . . . ?
C3 C4 C5 N1 176.6(12) . . . . ?
C3 C4 C5 C6 5(2) . . . . ?
C4 C5 C6 C7 -6(2) . . . . ?
C5 N1 C5 C4 40.6(9) 14 . . . ?
C5 N1 C5 C6 -148.3(16) 14 . . . ?
C5 N1 C8 C9 67.5(9) . . . . ?
C5 N1 C8 C9 -112.5(9) 14 . . . ?
C5 N1 C8 C9 67.4(9) 14 . . 14 ?
C5 N1 C8 C9 -112.6(9) . . . 14 ?
C5 C6 C7 C2 6(2) . . . . ?
C7 C2 C3 C4 3(2) . . . . ?
C8 N1 C5 C4 -139.4(9) . . . . ?
C8 N1 C5 C6 31.7(16) . . . . ?
C9 C8 C9 C9 2.8(11) 14 . . 7 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.961 -0.312 -0.944 11639.2 1510.1 '36 C3H7NO,8 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_Eu
_database_code_depnum_ccdc_archive 'CCDC 2359884'
loop_
_audit_author_name
_audit_author_address
'Liang-Liang Zhang'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C68.5 H40 Eu6 F8 N4 O24.5, 1280[C3H7NO], 320[H2O]'
_chemical_formula_sum            'C68.50 H40 Eu6 F8 N4 O24.50'
_chemical_formula_weight         2374.80
_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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.893(3)
_cell_length_b                   30.475(4)
_cell_length_c                   31.958(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19375(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    168.00
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4500
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            98114
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      168.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3638
_reflns_number_total             4583
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.495
_refine_diff_density_min         -3.291
_refine_diff_density_rms         0.391
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         4583
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.1510
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+7125.4561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3230
_refine_ls_wR_factor_ref         0.3461
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 11(10)
 -10(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 O1, O2, F2, F1, O5, O6, N1, C1, C10, C3, C4, C5, C6, C7, C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C2, O36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim F2 \\sim F1 \\sim O5 \\sim O6 \\sim N1 \\sim C1 \\sim C10
\\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9: within 3.7A
with sigma of 0.005 and sigma for terminal atoms of 0.001 within 3.7A
O36 \\sim C2 \\sim O5: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
5. Others
 Fixed Sof: C2(0.0625) O36(0.0625)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.0000 0.08977(5) 0.0000 0.0286(5) Uani 1 4 d S T P . .
Eu2 Eu -0.10124(9) 0.0000 0.06298(5) 0.0470(5) Uani 1 2 d S T P . .
O1 O -0.0760(9) 0.1237(4) 0.0467(4) 0.0539(17) Uani 1 1 d . U . . .
O2 O -0.1315(9) 0.0727(4) 0.0831(4) 0.0546(16) Uani 1 1 d . U . . .
F2 F -0.0935(10) 0.0416(5) 0.0000 0.0524(19) Uani 1 2 d S TU P . .
F1 F 0.0000 0.0419(5) 0.0592(5) 0.0540(17) Uani 1 2 d S TU P . .
O5 O -0.2145(13) 0.0000 0.0366(7) 0.057(2) Uani 1 2 d S TU P . .
O6 O -0.0589(13) 0.0000 0.1354(6) 0.0544(16) Uani 1 2 d S TU P . .
N1 N -0.2500 0.2500 0.1622(8) 0.056(2) Uani 1 2 d S TU P . .
C1 C -0.1142(14) 0.1121(6) 0.0738(7) 0.0542(18) Uani 1 1 d . U . . .
C10 C -0.1519(14) 0.1479(6) 0.0973(7) 0.0546(17) Uani 1 1 d . U . . .
C3 C -0.1854(14) 0.1397(7) 0.1341(7) 0.0549(17) Uani 1 1 d . U . . .
H3 H -0.1872 0.1106 0.1448 0.066 Uiso 1 1 calc R U . . .
C4 C -0.2164(14) 0.1731(6) 0.1555(7) 0.0556(19) Uani 1 1 d . U . . .
H4 H -0.2379 0.1672 0.1814 0.067 Uiso 1 1 calc R U . . .
C5 C -0.2166(14) 0.2152(7) 0.1398(7) 0.0554(18) Uani 1 1 d . U . . .
C6 C -0.1824(14) 0.2241(7) 0.1033(7) 0.0552(19) Uani 1 1 d . U . . .
H6 H -0.1815 0.2530 0.0922 0.066 Uiso 1 1 calc R U . . .
C7 C -0.1494(14) 0.1903(6) 0.0829(7) 0.0546(17) Uani 1 1 d . U . . .
H7 H -0.1244 0.1967 0.0584 0.065 Uiso 1 1 calc R U . . .
C8 C -0.2500 0.2500 0.2077(10) 0.056(2) Uani 1 2 d S TU P . .
C9 C -0.3099(14) 0.2487(7) 0.2291(6) 0.057(2) Uani 1 1 d . U . . .
H9 H -0.3511 0.2460 0.2143 0.069 Uiso 1 1 calc R U . . .
C2 C -0.236(12) 0.0000 0.0000 0.058(6) Uani 0.25 4 d S TU P . .
O36 O -0.305(8) 0.0000 0.0000 0.064(10) Uani 0.25 4 d S TU P . .


_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 Eu2 3.9487(16) . ?
Eu1 Eu2 3.9487(16) 17 ?
Eu1 Eu2 3.9487(16) 18 ?
Eu1 Eu2 3.9487(16) 2 ?
Eu1 O1 2.362(16) 19 ?
Eu1 O1 2.362(16) . ?
Eu1 O1 2.362(16) 4 ?
Eu1 O1 2.362(16) 18 ?
Eu1 F2 2.368(19) . ?
Eu1 F2 2.368(19) 19 ?
Eu1 F1 2.390(16) 18 ?
Eu1 F1 2.390(16) . ?
Eu2 Eu1 3.9486(16) 17 ?
Eu2 Eu2 4.026(3) 18 ?
Eu2 Eu2 4.028(4) 2 ?
Eu2 O2 2.384(13) 20 ?
Eu2 O2 2.384(13) . ?
Eu2 F2 2.384(8) 3 ?
Eu2 F2 2.384(8) . ?
Eu2 F1 2.387(8) . ?
Eu2 F1 2.387(8) 2 ?
Eu2 O5 2.41(3) . ?
Eu2 O6 2.46(2) . ?
O1 C1 1.20(3) . ?
O2 C1 1.28(2) . ?
F2 Eu2 2.384(8) 18 ?
F1 Eu2 2.387(8) 2 ?
O5 C2 1.25(9) . ?
N1 C5 1.44(2) . ?
N1 C5 1.44(2) 14_455 ?
N1 C8 1.45(4) . ?
C1 C10 1.52(3) . ?
C10 C3 1.37(3) . ?
C10 C7 1.37(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.37(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(3) . ?
C5 C6 1.38(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.38(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.37(3) . ?
C8 C9 1.37(3) 14_455 ?
C9 C9 1.34(4) 7 ?
C9 H9 0.9500 . ?
C2 O5 1.25(9) 18 ?
C2 O36 1.4(3) . ?

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
Eu2 Eu1 Eu2 92.29(5) 18 2 ?
Eu2 Eu1 Eu2 92.29(5) . 17 ?
Eu2 Eu1 Eu2 61.34(5) 18 17 ?
Eu2 Eu1 Eu2 61.29(5) 17 2 ?
Eu2 Eu1 Eu2 61.29(5) . 18 ?
Eu2 Eu1 Eu2 61.34(5) . 2 ?
O1 Eu1 Eu2 69.8(3) 18 18 ?
O1 Eu1 Eu2 107.4(4) 18 . ?
O1 Eu1 Eu2 69.8(3) 4 17 ?
O1 Eu1 Eu2 107.9(3) 4 18 ?
O1 Eu1 Eu2 107.9(3) 18 17 ?
O1 Eu1 Eu2 69.8(3) 19 2 ?
O1 Eu1 Eu2 162.1(3) . 17 ?
O1 Eu1 Eu2 162.1(3) 4 . ?
O1 Eu1 Eu2 107.4(4) 4 2 ?
O1 Eu1 Eu2 107.9(3) 19 . ?
O1 Eu1 Eu2 162.1(3) 18 2 ?
O1 Eu1 Eu2 107.4(4) . 18 ?
O1 Eu1 Eu2 107.9(3) . 2 ?
O1 Eu1 Eu2 162.1(3) 19 18 ?
O1 Eu1 Eu2 107.4(4) 19 17 ?
O1 Eu1 Eu2 69.8(3) . . ?
O1 Eu1 O1 128.2(7) 19 18 ?
O1 Eu1 O1 78.4(7) 18 . ?
O1 Eu1 O1 79.6(8) 19 . ?
O1 Eu1 O1 78.4(7) 19 4 ?
O1 Eu1 O1 79.6(8) 18 4 ?
O1 Eu1 O1 128.2(7) 4 . ?
O1 Eu1 F2 140.6(4) . 19 ?
O1 Eu1 F2 76.6(5) 19 19 ?
O1 Eu1 F2 76.6(5) . . ?
O1 Eu1 F2 76.6(5) 18 . ?
O1 Eu1 F2 76.6(5) 4 19 ?
O1 Eu1 F2 140.6(4) 4 . ?
O1 Eu1 F2 140.6(4) 19 . ?
O1 Eu1 F2 140.6(4) 18 19 ?
O1 Eu1 F1 76.5(4) . . ?
O1 Eu1 F1 76.5(4) 19 . ?
O1 Eu1 F1 140.1(4) 4 . ?
O1 Eu1 F1 140.1(4) 19 18 ?
O1 Eu1 F1 140.1(4) 18 . ?
O1 Eu1 F1 76.5(4) 18 18 ?
O1 Eu1 F1 140.1(4) . 18 ?
O1 Eu1 F1 76.5(4) 4 18 ?
F2 Eu1 Eu2 88.4(4) . 17 ?
F2 Eu1 Eu2 33.94(17) 19 2 ?
F2 Eu1 Eu2 33.95(17) . 18 ?
F2 Eu1 Eu2 33.94(17) 19 17 ?
F2 Eu1 Eu2 88.4(4) 19 . ?
F2 Eu1 Eu2 88.4(4) 19 18 ?
F2 Eu1 Eu2 88.4(4) . 2 ?
F2 Eu1 Eu2 33.95(17) . . ?
F2 Eu1 F2 103.5(8) . 19 ?
F2 Eu1 F1 67.8(3) 19 . ?
F2 Eu1 F1 67.8(3) 19 18 ?
F2 Eu1 F1 67.8(3) . . ?
F2 Eu1 F1 67.8(3) . 18 ?
F1 Eu1 Eu2 34.24(16) 18 18 ?
F1 Eu1 Eu2 34.24(16) 18 17 ?
F1 Eu1 Eu2 34.24(16) . . ?
F1 Eu1 Eu2 88.9(3) 18 . ?
F1 Eu1 Eu2 88.9(3) . 17 ?
F1 Eu1 Eu2 88.9(3) 18 2 ?
F1 Eu1 Eu2 34.24(16) . 2 ?
F1 Eu1 Eu2 88.9(3) . 18 ?
F1 Eu1 F1 104.7(8) 18 . ?
Eu1 Eu2 Eu1 87.71(5) 17 . ?
Eu1 Eu2 Eu2 59.33(3) 17 2 ?
Eu1 Eu2 Eu2 59.33(3) . 2 ?
Eu1 Eu2 Eu2 59.35(3) . 18 ?
Eu1 Eu2 Eu2 59.35(3) 17 18 ?
Eu2 Eu2 Eu2 90.0 18 2 ?
O2 Eu2 Eu1 155.5(4) 20 . ?
O2 Eu2 Eu1 67.8(4) 20 17 ?
O2 Eu2 Eu1 155.5(4) . 17 ?
O2 Eu2 Eu1 67.8(4) . . ?
O2 Eu2 Eu2 105.7(3) . 18 ?
O2 Eu2 Eu2 104.6(4) . 2 ?
O2 Eu2 Eu2 104.6(4) 20 2 ?
O2 Eu2 Eu2 105.7(3) 20 18 ?
O2 Eu2 O2 136.6(8) 20 . ?
O2 Eu2 F2 137.6(5) 20 . ?
O2 Eu2 F2 75.5(5) 20 3 ?
O2 Eu2 F2 75.5(5) . . ?
O2 Eu2 F2 137.6(5) . 3 ?
O2 Eu2 F1 74.3(5) 20 2 ?
O2 Eu2 F1 74.3(5) . . ?
O2 Eu2 F1 136.3(5) 20 . ?
O2 Eu2 F1 136.3(5) . 2 ?
O2 Eu2 O5 81.8(5) 20 . ?
O2 Eu2 O5 81.8(5) . . ?
O2 Eu2 O6 80.4(4) 20 . ?
O2 Eu2 O6 80.4(4) . . ?
F2 Eu2 Eu1 33.7(4) 3 17 ?
F2 Eu2 Eu1 33.7(4) . . ?
F2 Eu2 Eu1 84.6(4) 3 . ?
F2 Eu2 Eu1 84.6(4) . 17 ?
F2 Eu2 Eu2 32.4(3) 3 18 ?
F2 Eu2 Eu2 86.3(5) . 2 ?
F2 Eu2 Eu2 32.4(3) . 18 ?
F2 Eu2 Eu2 86.3(5) 3 2 ?
F2 Eu2 F2 64.3(6) 3 . ?
F2 Eu2 F1 67.6(6) . . ?
F2 Eu2 F1 67.6(6) 3 2 ?
F2 Eu2 F1 100.8(6) 3 . ?
F2 Eu2 F1 100.8(6) . 2 ?
F2 Eu2 O5 76.4(7) 3 . ?
F2 Eu2 O5 76.4(7) . . ?
F2 Eu2 O6 140.4(5) 3 . ?
F2 Eu2 O6 140.4(5) . . ?
F1 Eu2 Eu1 85.1(3) . 17 ?
F1 Eu2 Eu1 34.3(4) . . ?
F1 Eu2 Eu1 85.1(3) 2 . ?
F1 Eu2 Eu1 34.3(4) 2 17 ?
F1 Eu2 Eu2 32.5(3) 2 2 ?
F1 Eu2 Eu2 87.1(4) 2 18 ?
F1 Eu2 Eu2 32.5(3) . 2 ?
F1 Eu2 Eu2 87.1(4) . 18 ?
F1 Eu2 F1 64.6(6) 2 . ?
F1 Eu2 O5 140.6(5) 2 . ?
F1 Eu2 O5 140.6(5) . . ?
F1 Eu2 O6 76.0(6) . . ?
F1 Eu2 O6 76.0(6) 2 . ?
O5 Eu2 Eu1 107.4(4) . 17 ?
O5 Eu2 Eu1 107.4(4) . . ?
O5 Eu2 Eu2 159.5(5) . 2 ?
O5 Eu2 Eu2 69.5(5) . 18 ?
O5 Eu2 O6 130.5(8) . . ?
O6 Eu2 Eu1 107.7(4) . . ?
O6 Eu2 Eu1 107.7(4) . 17 ?
O6 Eu2 Eu2 160.0(6) . 18 ?
O6 Eu2 Eu2 70.0(6) . 2 ?
C1 O1 Eu1 136.9(13) . . ?
C1 O2 Eu2 137.6(15) . . ?
Eu1 F2 Eu2 112.4(5) . . ?
Eu1 F2 Eu2 112.4(5) . 18 ?
Eu2 F2 Eu2 115.2(6) . 18 ?
Eu2 F1 Eu1 111.5(5) . . ?
Eu2 F1 Eu1 111.5(5) 2 . ?
Eu2 F1 Eu2 115.0(6) . 2 ?
C2 O5 Eu2 131(10) . . ?
C5 N1 C5 121(2) 14_455 . ?
C5 N1 C8 119.7(12) . . ?
C5 N1 C8 119.7(12) 14_455 . ?
O1 C1 O2 128(2) . . ?
O1 C1 C10 117.1(18) . . ?
O2 C1 C10 115(2) . . ?
C3 C10 C1 122.0(19) . . ?
C7 C10 C1 119(2) . . ?
C7 C10 C3 118(2) . . ?
C10 C3 H3 119.7 . . ?
C10 C3 C4 121(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 121(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 N1 120(2) . . ?
C4 C5 C6 119(2) . . ?
C6 C5 N1 120.2(18) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119(2) . . ?
C7 C6 H6 120.5 . . ?
C10 C7 C6 122(2) . . ?
C10 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 N1 119.8(15) . . ?
C9 C8 N1 119.8(15) 14_455 . ?
C9 C8 C9 120(3) . 14_455 ?
C8 C9 H9 120.2 . . ?
C9 C9 C8 119.7(15) 7 . ?
C9 C9 H9 120.2 7 . ?
O5 C2 O5 139(10) . 18 ?
O5 C2 O36 110(10) . . ?
O5 C2 O36 110(10) 18 . ?

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 O1 C1 O2 -9(4) . . . . ?
Eu1 O1 C1 C10 177.5(16) . . . . ?
Eu2 O2 C1 O1 6(4) . . . . ?
Eu2 O2 C1 C10 179.9(15) . . . . ?
Eu2 O5 C2 O5 0.000(3) . . . 18 ?
Eu2 O5 C2 O36 180.000(0) . . . . ?
O1 C1 C10 C3 -166(2) . . . . ?
O1 C1 C10 C7 10(4) . . . . ?
O2 C1 C10 C3 19(4) . . . . ?
O2 C1 C10 C7 -164(2) . . . . ?
N1 C5 C6 C7 178(2) . . . . ?
N1 C8 C9 C9 -176(2) . . . 7 ?
C1 C10 C3 C4 177(2) . . . . ?
C1 C10 C7 C6 -180(2) . . . . ?
C10 C3 C4 C5 2(4) . . . . ?
C3 C10 C7 C6 -3(4) . . . . ?
C3 C4 C5 N1 179(2) . . . . ?
C3 C4 C5 C6 -3(4) . . . . ?
C4 C5 C6 C7 1(4) . . . . ?
C5 N1 C5 C4 -145(3) 14_455 . . . ?
C5 N1 C5 C6 37.2(19) 14_455 . . . ?
C5 N1 C8 C9 -120.2(16) 14_455 . . 14_455 ?
C5 N1 C8 C9 -120.2(16) . . . . ?
C5 N1 C8 C9 59.8(16) . . . 14_455 ?
C5 N1 C8 C9 59.8(16) 14_455 . . . ?
C5 C6 C7 C10 3(4) . . . . ?
C7 C10 C3 C4 1(4) . . . . ?
C8 N1 C5 C4 35(3) . . . . ?
C8 N1 C5 C6 -142.8(19) . . . . ?
C9 C8 C9 C9 4(2) 14_455 . . 7 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 11(10)
2 -10(10)


loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.562 -0.332 -0.220 13793.8 1441.4 '5120 C3H7NO,1280 H2O'

_smtbx_masks_special_details     ?

