# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_z_sq
_database_code_depnum_ccdc_archive 'CCDC 2308004'
loop_
_audit_author_name
_audit_author_address
'Jian Zhang'
;Lawrence Berkeley National Lab
United States of America
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT082_z_sq                
;
PROBLEM: High R1 Value ..................................       0.22 Report
RESPONSE: We made several attempts to obtain better data. However, the R value is high due to poor crystal quality. This structure containing Tb is isostructural with the Eu one. We are confidant the structural characterization is valid.
;
_vrf_PLAT084_z_sq                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.53 Report
RESPONSE: See PLAT082, from above.
;
_vrf_PLAT971_z_sq                
;
PROBLEM: Check Calcd Resid. Dens.  1.18Ang From Tb1             5.97 eA-3
RESPONSE: Residual electron density does not make chemical sense. Residual electron resides too close to the confirmed atoms.
;
_vrf_PLAT972_z_sq                
;
PROBLEM: Check Calcd Resid. Dens.  2.37Ang From F2            -12.14 eA-3
RESPONSE: Residual electron density does not make chemical sense. Residual electron resides too close to the confirmed atoms.
;
# END Validation Reply Form
_vrf_PLAT972_z_sq_2              
;
PROBLEM: Check Calcd Resid. Dens.  0.85Ang From C7             -3.22 eA-3
RESPONSE: Residual electron density does not make chemical sence. Residual electron resides too close to the confirmed atoms.
;
_vrf_PLAT972_z_sq_3              
;
PROBLEM: Check Calcd Resid. Dens.  0.59Ang From Tb1            -2.49 eA-3
RESPONSE: Residual electron density does not make chemical sence. Residual electron resides too close to the confirmed atoms.
;
# Added during the CSD deposition process: Tuesday 14 November 2023 11:29 PM
# end Validation Reply Form


_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            'C96 H60 F8 O24 Tb6'
_chemical_formula_weight         2702.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 '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'
O O 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.0752 4.3629 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_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'
'x, -y, -z'
'-x, y, -z'
'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+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                   21.99(5)
_cell_length_b                   34.73(7)
_cell_length_c                   20.54(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15679(57)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    867
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      10.43

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.573
_exptl_crystal_F_000             2580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.443
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89325
_diffrn_reflns_av_unetI/netI     0.1231
_diffrn_reflns_av_R_equivalents  0.2025
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.124
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10394
_reflns_number_gt                6094
_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.
 
 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.
;

_computing_data_collection       'Bruker APEXIII'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.2000P)²+988.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         10394
_refine_ls_number_parameters     186
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.2595
_refine_ls_R_factor_gt           0.2233
_refine_ls_wR_factor_ref         0.5258
_refine_ls_wR_factor_gt          0.5066
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002

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
Tb1 Tb 0.500000 0.42215(5) 0.500000 0.0852(9) Uani 1 4 d S T P . .
Tb2 Tb 0.41151(8) 0.500000 0.40413(6) 0.0680(5) Uani 1 2 d S T P . .
F1 F 0.500000 0.4645(3) 0.4095(5) 0.044(3) Uani 1 2 d S TU P . .
F2 F 0.4110(10) 0.4649(4) 0.500000 0.081(6) Uani 1 2 d S T P . .
O3 O 0.4415(16) 0.500000 0.2877(12) 0.111(8) Uani 1 2 d S TU P . .
O5 O 0.3850(8) 0.4385(3) 0.3705(9) 0.101(6) Uani 1 1 d D . . . .
O6 O 0.4362(10) 0.3934(5) 0.4284(7) 0.132(9) Uani 1 1 d D . . . .
C1 C 0.3948(12) 0.4043(5) 0.3876(11) 0.099(5) Uani 1 1 d D U . . .
C2 C 0.3657(12) 0.3735(4) 0.3453(10) 0.099(4) Uani 1 1 d D U . . .
C3 C 0.3262(12) 0.3810(4) 0.2940(10) 0.098(4) Uani 1 1 d D U . . .
H3A H 0.313381 0.406058 0.285434 0.118 Uiso 1 1 calc R U . . .
C4 C 0.3064(12) 0.3507(5) 0.2561(10) 0.100(4) Uani 1 1 d D U . . .
H4A H 0.291567 0.355479 0.214434 0.120 Uiso 1 1 calc R U . . .
C5 C 0.3084(11) 0.3133(5) 0.2793(10) 0.102(4) Uani 1 1 d D U . . .
C6 C 0.3391(13) 0.3064(5) 0.3370(11) 0.107(4) Uani 1 1 d D U . . .
H6A H 0.339384 0.281789 0.354930 0.128 Uiso 1 1 calc R U . . .
C7 C 0.3695(12) 0.3362(5) 0.3680(10) 0.102(4) Uani 1 1 d D U . . .
H7A H 0.392859 0.330979 0.404670 0.123 Uiso 1 1 calc R U . . .
C8 C 0.2776(5) 0.2799(4) 0.2453(8) 0.099(4) Uani 1 1 d D U . . .
C9 C 0.250000 0.250000 0.2784(13) 0.097(5) Uani 1 2 d DS TU P . .
H9A H 0.250001 0.250001 0.323673 0.117 Uiso 1 2 calc R U P . .
C10 C 0.2777(6) 0.2802(4) 0.1778(9) 0.100(4) Uani 1 1 d D U . . .
H10A H 0.295979 0.300256 0.154972 0.120 Uiso 1 1 calc R U . . .
C11 C 0.250000 0.250000 0.1452(10) 0.097(5) Uani 1 2 d DS TU P A .
C12 C 0.250000 0.250000 0.0714(12) 0.100(5) Uani 1 2 d DS TU P . .
C13 C 0.2282(14) 0.2808(7) 0.0361(15) 0.102(7) Uani 0.53(3) 1 d D U P A 1
C13' C 0.203(3) 0.3165(11) 0.071(4) 0.105(11) Uani 0.267(17) 1 d D U P A 1
H13B H 0.188359 0.334892 0.039331 0.157 Uiso 0.267(17) 1 d R U P A 1
H13C H 0.169699 0.308032 0.097351 0.157 Uiso 0.267(17) 1 d R U P A 1
H13D H 0.233489 0.328222 0.097361 0.157 Uiso 0.267(17) 1 d R U P A 1
C14 C 0.1995(12) 0.2416(10) 0.0343(16) 0.101(7) Uani 0.47(3) 1 d D U P A 2
C14' C 0.1382(15) 0.231(2) 0.065(4) 0.103(11) Uani 0.233(17) 1 d D U P A 2
H14B H 0.106824 0.227484 0.032978 0.154 Uiso 0.233(17) 1 d R U P A 2
H14C H 0.141784 0.208844 0.091568 0.154 Uiso 0.233(17) 1 d R U P A 2
H14D H 0.128054 0.253144 0.091568 0.154 Uiso 0.233(17) 1 d R U P A 2
H13A H 0.210195 0.297584 0.054808 0.123 Uiso 0.25 1 d R U P A 1
H14A H 0.161424 0.234124 0.052248 0.123 Uiso 0.25 1 d R U P A 1
O4 O 0.3147(13) 0.500000 0.430(2) 0.182(18) Uani 1 2 d S T 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
Tb1 O6 2.263(13) . ?
Tb1 O6 2.263(13) 4_656 ?
Tb1 O6 2.263(13) 11_655 ?
Tb1 O6 2.263(13) 10_556 ?
Tb1 F1 2.368(11) . ?
Tb1 F1 2.369(11) 10_556 ?
Tb1 F2 2.46(2) 11_655 ?
Tb1 F2 2.46(2) . ?
Tb1 Tb2 3.869(5) 9_666 ?
Tb1 Tb2 3.869(5) 10_556 ?
Tb1 Tb2 3.869(5) 2_665 ?
Tb1 Tb2 3.869(5) . ?
Tb2 O4 2.20(4) . ?
Tb2 F1 2.307(7) 2_665 ?
Tb2 F1 2.307(7) . ?
Tb2 F2 2.315(8) 3_566 ?
Tb2 F2 2.315(8) . ?
Tb2 O5 2.317(12) 12_565 ?
Tb2 O5 2.317(12) . ?
Tb2 O3 2.48(3) . ?
Tb2 Tb2 3.891(10) 2_665 ?
Tb2 Tb2 3.937(8) 10_556 ?
O5 C1 1.257(16) . ?
O6 C1 1.294(17) . ?
C1 C2 1.521(16) . ?
C2 C7 1.377(9) . ?
C2 C3 1.390(9) . ?
C3 C4 1.380(9) . ?
C4 C5 1.386(10) . ?
C5 C6 1.384(9) . ?
C5 C8 1.514(15) . ?
C6 C7 1.387(9) . ?
C8 C9 1.381(9) . ?
C8 C10 1.386(10) . ?
C10 C11 1.387(10) . ?
C11 C12 1.516(18) . ?
C12 C14 1.376(10) . ?
C12 C14 1.376(10) 6 ?
C12 C13 1.379(10) . ?
C12 C13 1.379(10) 6 ?
C13 C13 1.48(6) 10 ?
C13 C13' 1.530(10) . ?
C14 C14 1.41(7) 10 ?
C14 C14' 1.529(11) . ?

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 Tb1 O6 127.7(9) . 4_656 ?
O6 Tb1 O6 76.6(12) . 11_655 ?
O6 Tb1 O6 81.0(9) 4_656 11_655 ?
O6 Tb1 O6 81.0(9) . 10_556 ?
O6 Tb1 O6 76.6(12) 4_656 10_556 ?
O6 Tb1 O6 127.7(9) 11_655 10_556 ?
O6 Tb1 F1 76.3(4) . . ?
O6 Tb1 F1 141.5(6) 4_656 . ?
O6 Tb1 F1 76.3(4) 11_655 . ?
O6 Tb1 F1 141.5(6) 10_556 . ?
O6 Tb1 F1 141.5(6) . 10_556 ?
O6 Tb1 F1 76.3(4) 4_656 10_556 ?
O6 Tb1 F1 141.5(6) 11_655 10_556 ?
O6 Tb1 F1 76.3(4) 10_556 10_556 ?
F1 Tb1 F1 103.3(5) . 10_556 ?
O6 Tb1 F2 139.5(4) . 11_655 ?
O6 Tb1 F2 76.9(7) 4_656 11_655 ?
O6 Tb1 F2 76.9(7) 11_655 11_655 ?
O6 Tb1 F2 139.5(4) 10_556 11_655 ?
F1 Tb1 F2 68.0(2) . 11_655 ?
F1 Tb1 F2 68.0(2) 10_556 11_655 ?
O6 Tb1 F2 76.9(7) . . ?
O6 Tb1 F2 139.5(4) 4_656 . ?
O6 Tb1 F2 139.5(4) 11_655 . ?
O6 Tb1 F2 76.9(7) 10_556 . ?
F1 Tb1 F2 68.0(2) . . ?
F1 Tb1 F2 68.0(2) 10_556 . ?
F2 Tb1 F2 105.5(7) 11_655 . ?
O6 Tb1 Tb2 161.8(4) . 9_666 ?
O6 Tb1 Tb2 70.5(5) 4_656 9_666 ?
O6 Tb1 Tb2 109.1(6) 11_655 9_666 ?
O6 Tb1 Tb2 106.8(4) 10_556 9_666 ?
F1 Tb1 Tb2 88.0(3) . 9_666 ?
F1 Tb1 Tb2 33.64(13) 10_556 9_666 ?
F2 Tb1 Tb2 34.60(17) 11_655 9_666 ?
F2 Tb1 Tb2 88.7(3) . 9_666 ?
O6 Tb1 Tb2 109.1(6) . 10_556 ?
O6 Tb1 Tb2 106.8(4) 4_656 10_556 ?
O6 Tb1 Tb2 161.8(4) 11_655 10_556 ?
O6 Tb1 Tb2 70.5(5) 10_556 10_556 ?
F1 Tb1 Tb2 88.0(3) . 10_556 ?
F1 Tb1 Tb2 33.64(13) 10_556 10_556 ?
F2 Tb1 Tb2 88.7(3) 11_655 10_556 ?
F2 Tb1 Tb2 34.60(17) . 10_556 ?
Tb2 Tb1 Tb2 60.38(15) 9_666 10_556 ?
O6 Tb1 Tb2 106.8(4) . 2_665 ?
O6 Tb1 Tb2 109.1(6) 4_656 2_665 ?
O6 Tb1 Tb2 70.5(5) 11_655 2_665 ?
O6 Tb1 Tb2 161.8(4) 10_556 2_665 ?
F1 Tb1 Tb2 33.64(13) . 2_665 ?
F1 Tb1 Tb2 88.0(3) 10_556 2_665 ?
F2 Tb1 Tb2 34.60(17) 11_655 2_665 ?
F2 Tb1 Tb2 88.7(3) . 2_665 ?
Tb2 Tb1 Tb2 61.17(13) 9_666 2_665 ?
Tb2 Tb1 Tb2 91.35(15) 10_556 2_665 ?
O6 Tb1 Tb2 70.5(5) . . ?
O6 Tb1 Tb2 161.8(4) 4_656 . ?
O6 Tb1 Tb2 106.8(4) 11_655 . ?
O6 Tb1 Tb2 109.1(6) 10_556 . ?
F1 Tb1 Tb2 33.64(13) . . ?
F1 Tb1 Tb2 88.0(3) 10_556 . ?
F2 Tb1 Tb2 88.7(3) 11_655 . ?
F2 Tb1 Tb2 34.60(17) . . ?
Tb2 Tb1 Tb2 91.35(15) 9_666 . ?
Tb2 Tb1 Tb2 61.17(13) 10_556 . ?
Tb2 Tb1 Tb2 60.38(15) 2_665 . ?
O4 Tb2 F1 143.7(5) . 2_665 ?
O4 Tb2 F1 143.7(5) . . ?
F1 Tb2 F1 64.7(5) 2_665 . ?
O4 Tb2 F2 77.8(11) . 3_566 ?
F1 Tb2 F2 71.4(6) 2_665 3_566 ?
F1 Tb2 F2 104.1(5) . 3_566 ?
O4 Tb2 F2 77.8(11) . . ?
F1 Tb2 F2 104.1(5) 2_665 . ?
F1 Tb2 F2 71.4(6) . . ?
F2 Tb2 F2 63.5(6) 3_566 . ?
O4 Tb2 O5 80.2(6) . 12_565 ?
F1 Tb2 O5 74.6(5) 2_665 12_565 ?
F1 Tb2 O5 136.0(5) . 12_565 ?
F2 Tb2 O5 76.6(6) 3_566 12_565 ?
F2 Tb2 O5 137.4(7) . 12_565 ?
O4 Tb2 O5 80.2(6) . . ?
F1 Tb2 O5 136.0(5) 2_665 . ?
F1 Tb2 O5 74.5(5) . . ?
F2 Tb2 O5 137.4(7) 3_566 . ?
F2 Tb2 O5 76.6(6) . . ?
O5 Tb2 O5 134.1(8) 12_565 . ?
O4 Tb2 O3 119.6(14) . . ?
F1 Tb2 O3 79.7(7) 2_665 . ?
F1 Tb2 O3 79.7(7) . . ?
F2 Tb2 O3 145.2(5) 3_566 . ?
F2 Tb2 O3 145.2(5) . . ?
O5 Tb2 O3 77.3(6) 12_565 . ?
O5 Tb2 O3 77.3(6) . . ?
O4 Tb2 Tb1 111.3(8) . . ?
F1 Tb2 Tb1 85.7(3) 2_665 . ?
F1 Tb2 Tb1 34.7(3) . . ?
F2 Tb2 Tb1 86.4(3) 3_566 . ?
F2 Tb2 Tb1 37.1(5) . . ?
O5 Tb2 Tb1 157.1(4) 12_565 . ?
O5 Tb2 Tb1 68.6(4) . . ?
O3 Tb2 Tb1 110.9(5) . . ?
O4 Tb2 Tb1 111.3(8) . 9_666 ?
F1 Tb2 Tb1 34.7(3) 2_665 9_666 ?
F1 Tb2 Tb1 85.7(3) . 9_666 ?
F2 Tb2 Tb1 37.1(5) 3_566 9_666 ?
F2 Tb2 Tb1 86.4(3) . 9_666 ?
O5 Tb2 Tb1 68.6(4) 12_565 9_666 ?
O5 Tb2 Tb1 157.1(4) . 9_666 ?
O3 Tb2 Tb1 110.9(5) . 9_666 ?
Tb1 Tb2 Tb1 88.65(15) . 9_666 ?
O4 Tb2 Tb2 165.9(11) . 2_665 ?
F1 Tb2 Tb2 32.5(2) 2_665 2_665 ?
F1 Tb2 Tb2 32.5(2) . 2_665 ?
F2 Tb2 Tb2 90.3(5) 3_566 2_665 ?
F2 Tb2 Tb2 90.3(5) . 2_665 ?
O5 Tb2 Tb2 104.6(5) 12_565 2_665 ?
O5 Tb2 Tb2 104.6(5) . 2_665 ?
O3 Tb2 Tb2 74.6(8) . 2_665 ?
Tb1 Tb2 Tb2 59.81(7) . 2_665 ?
Tb1 Tb2 Tb2 59.81(7) 9_666 2_665 ?
O4 Tb2 Tb2 75.9(11) . 10_556 ?
F1 Tb2 Tb2 87.2(3) 2_665 10_556 ?
F1 Tb2 Tb2 87.2(3) . 10_556 ?
F2 Tb2 Tb2 31.7(3) 3_566 10_556 ?
F2 Tb2 Tb2 31.7(3) . 10_556 ?
O5 Tb2 Tb2 107.3(5) 12_565 10_556 ?
O5 Tb2 Tb2 107.3(5) . 10_556 ?
O3 Tb2 Tb2 164.6(8) . 10_556 ?
Tb1 Tb2 Tb2 59.41(7) . 10_556 ?
Tb1 Tb2 Tb2 59.41(7) 9_666 10_556 ?
Tb2 Tb2 Tb2 90.0 2_665 10_556 ?
Tb2 F1 Tb2 115.0(5) 2_665 . ?
Tb2 F1 Tb1 111.7(3) 2_665 . ?
Tb2 F1 Tb1 111.7(3) . . ?
Tb2 F2 Tb2 116.5(6) 10_556 . ?
Tb2 F2 Tb1 108.3(6) 10_556 . ?
Tb2 F2 Tb1 108.3(6) . . ?
C1 O5 Tb2 138.1(12) . . ?
C1 O6 Tb1 136.7(13) . . ?
O5 C1 O6 125.3(16) . . ?
O5 C1 C2 115.8(15) . . ?
O6 C1 C2 117.4(15) . . ?
C7 C2 C3 118.1(11) . . ?
C7 C2 C1 116.3(14) . . ?
C3 C2 C1 124.2(14) . . ?
C4 C3 C2 118.7(12) . . ?
C3 C4 C5 120.8(12) . . ?
C6 C5 C4 118.2(10) . . ?
C6 C5 C8 118.7(13) . . ?
C4 C5 C8 123.0(13) . . ?
C5 C6 C7 119.8(11) . . ?
C2 C7 C6 121.2(11) . . ?
C9 C8 C10 119.9(13) . . ?
C9 C8 C5 123.0(13) . . ?
C10 C8 C5 117.0(13) . . ?
C8 C9 C8 121.1(19) . 6 ?
C8 C10 C11 118.4(14) . . ?
C10 C11 C10 122.2(19) 6 . ?
C10 C11 C12 118.9(9) 6 . ?
C10 C11 C12 118.9(9) . . ?
C13 C12 C13 117(3) . 6 ?
C14 C12 C11 123.6(18) . . ?
C14 C12 C11 123.5(18) 6 . ?
C13 C12 C11 121.7(17) . . ?
C13 C12 C11 121.7(17) 6 . ?
C12 C13 C13 121.7(17) . 10 ?
C12 C13 C13' 121(2) . . ?
C13 C13 C13' 118(3) 10 . ?
C12 C14 C14 123.6(18) . 10 ?
C12 C14 C14' 122(2) . . ?
C14 C14 C14' 114(3) 10 . ?

_refine_diff_density_max         5.674
_refine_diff_density_min         -10.484
_refine_diff_density_rms         0.355


####################################################################### 
# 
# 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_z_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2308006'
loop_
_audit_author_name
_audit_author_address
'Jian Zhang'
;Lawrence Berkeley National Lab
United States of America
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-26 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            'C110 H68 Eu6 F8 N0 O24'
_chemical_formula_weight         2837.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 '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 0.0070 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu 0.0064 3.9440 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_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'
'-x, y, -z'
'x, -y, -z'
'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+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                   21.789(19)
_cell_length_b                   35.57(3)
_cell_length_c                   20.129(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15601(23)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3206
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      10.50

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.604
_exptl_crystal_F_000             2740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.289
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47072
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.174
_diffrn_reflns_theta_max         20.307
_diffrn_reflns_theta_full        20.307
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3867
_reflns_number_gt                3401
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.2000P)²+960.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0066(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3867
_refine_ls_number_parameters     199
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.1554
_refine_ls_wR_factor_ref         0.3977
_refine_ls_wR_factor_gt          0.3855
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.003
_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 0.40852(12) 0.500000 0.39911(10) 0.0996(12) Uani 1 2 d DS T P . .
Eu2 Eu 0.500000 0.57590(6) 0.500000 0.0642(12) Uani 1 4 d S T P . .
O2 O 0.2969(15) 0.500000 0.412(2) 0.167(14) Uani 1 2 d S TU P . .
F1 F 0.500000 0.4623(4) 0.4062(7) 0.054(4) Uani 1 2 d S TU P . .
F2 F 0.5881(7) 0.5350(4) 0.500000 0.060(4) Uani 1 2 d S TU P . .
O5 O 0.5725(9) 0.6042(4) 0.5722(7) 0.106(7) Uani 1 1 d D . . . .
O6 O 0.6180(9) 0.5623(5) 0.6374(9) 0.129(8) Uani 1 1 d D . . . .
C1 C 0.6079(9) 0.5955(7) 0.6177(9) 0.124(6) Uani 1 1 d D U . . .
C2 C 0.6411(6) 0.6260(4) 0.6520(6) 0.122(5) Uani 1 1 d G U . . .
C3 C 0.6302(7) 0.6625(4) 0.6302(6) 0.122(5) Uani 1 1 d G U . . .
H3A H 0.603071 0.666825 0.595429 0.146 Uiso 1 1 calc R U . . .
C4 C 0.6600(9) 0.6925(3) 0.6605(8) 0.123(5) Uani 1 1 d G U . . .
H4A H 0.652753 0.716948 0.645892 0.148 Uiso 1 1 calc R U . . .
C5 C 0.7006(8) 0.6861(4) 0.7125(7) 0.120(5) Uani 1 1 d G U . . .
C6 C 0.7115(8) 0.6496(4) 0.7343(7) 0.124(5) Uani 1 1 d G U . . .
H6A H 0.738641 0.645289 0.769072 0.148 Uiso 1 1 calc R U . . .
C7 C 0.6817(8) 0.6196(3) 0.7040(7) 0.124(5) Uani 1 1 d G U . . .
H7A H 0.688959 0.595165 0.718609 0.149 Uiso 1 1 calc R U . . .
C8 C 0.7263(5) 0.7193(4) 0.7529(9) 0.113(5) Uani 1 1 d D U . . .
C9 C 0.7263(5) 0.7194(4) 0.8215(9) 0.107(6) Uani 1 1 d D U . . .
H9A H 0.710584 0.698965 0.844805 0.128 Uiso 1 1 calc R U . . .
C10 C 0.750000 0.750000 0.8554(11) 0.126(10) Uani 1 2 d DS TU P A .
C13 C 0.750000 0.750000 0.7192(13) 0.106(13) Uani 1 2 d DS TU P . .
H13A H 0.750002 0.750000 0.673010 0.128 Uiso 1 2 calc R U P . .
C11 C 0.750000 0.750000 0.929(2) 0.126(9) Uani 1 2 d DS TU P . .
C12 C 0.8025(13) 0.7581(15) 0.9645(15) 0.125(10) Uani 0.66(4) 1 d D U P A 1
C12' C 0.8669(13) 0.760(3) 0.935(4) 0.127(13) Uani 0.329(18) 1 d D U P A 1
H12B H 0.895822 0.766036 0.969283 0.190 Uiso 0.329(18) 1 calc R U P A 1
H12C H 0.877276 0.736069 0.915820 0.190 Uiso 0.329(18) 1 calc R U P A 1
H12D H 0.868157 0.778990 0.901132 0.190 Uiso 0.329(18) 1 calc R U P A 1
C14 C 0.774(4) 0.7188(14) 0.961(2) 0.127(10) Uani 0.34(4) 1 d D U P A 2
C14' C 0.809(8) 0.689(3) 0.922(6) 0.128(14) Uani 0.171(18) 1 d D U P A 2
H14B H 0.822391 0.669372 0.951873 0.191 Uiso 0.171(18) 1 calc R U P A 2
H14C H 0.783106 0.678211 0.888525 0.191 Uiso 0.171(18) 1 calc R U P A 2
H14D H 0.844476 0.700047 0.901320 0.191 Uiso 0.171(18) 1 calc R U P A 2
C15 C 0.500000 0.500000 0.2517(11) 0.214(6) Uani 1 4 d DS TU P . .
O1 O 0.4391(10) 0.500000 0.2800(11) 0.213(6) Uani 1 2 d DS TU P . .
C17 C 0.4451(6) 0.500000 0.1430(13) 0.214(6) Uani 1 2 d DS TU P . .
H17A H 0.408201 0.500000 0.166088 0.256 Uiso 1 2 calc R U P . .
C16 C 0.500000 0.500000 0.1773(12) 0.214(6) Uani 1 4 d DS TU P . .
C19 C 0.500000 0.500000 0.0397(14) 0.214(6) Uani 1 4 d DS TU P . .
C18 C 0.4450(6) 0.500000 0.0740(13) 0.214(6) Uani 1 2 d DS TU P . .
H18A H 0.408022 0.500000 0.050954 0.256 Uiso 1 2 calc R U P . .
H12A H 0.840157 0.758110 0.940873 0.256 Uiso 0.25 1 d R U P B -1
H14A H 0.781110 0.696240 0.937322 0.256 Uiso 0.25 1 d R U P B -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 F2 2.384(9) 3_656 ?
Eu1 F2 2.384(9) 9_666 ?
Eu1 O6 2.406(18) 9_666 ?
Eu1 O6 2.406(18) 3_656 ?
Eu1 F1 2.407(9) . ?
Eu1 F1 2.407(9) 2_665 ?
Eu1 O2 2.45(3) . ?
Eu1 O1 2.489(19) . ?
Eu1 Eu2 3.923(3) . ?
Eu1 Eu2 3.923(3) 9_666 ?
Eu1 Eu1 3.987(6) 2_665 ?
Eu1 Eu1 4.061(5) 10_556 ?
Eu2 F1 2.326(14) 2_665 ?
Eu2 F1 2.326(14) 9_666 ?
Eu2 O5 2.371(16) 3_656 ?
Eu2 O5 2.371(16) 12_655 ?
Eu2 O5 2.371(16) 10_556 ?
Eu2 O5 2.371(16) . ?
Eu2 F2 2.409(17) 3_656 ?
Eu2 F2 2.409(17) . ?
O5 C1 1.24(2) . ?
O6 C1 1.26(2) . ?
C1 C2 1.48(3) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.539(19) . ?
C6 C7 1.3900 . ?
C8 C9 1.382(10) . ?
C8 C13 1.385(10) . ?
C9 C10 1.385(10) . ?
C10 C11 1.48(4) . ?
C11 C12 1.377(10) . ?
C11 C12 1.377(10) 6_665 ?
C11 C14 1.381(10) 6_665 ?
C11 C14 1.382(10) . ?
C12 C12 1.43(6) 10_557 ?
C12 C12' 1.526(11) . ?
C14 C14' 1.530(11) . ?
C14 C14 1.58(9) 10_557 ?
C15 O1 1.444(15) 2_665 ?
C15 O1 1.444(15) . ?
C15 C16 1.498(10) . ?
C17 C16 1.380(10) . ?
C17 C18 1.388(9) . ?
C19 C18 1.383(10) 2_665 ?
C19 C18 1.383(10) . ?
C19 C19 1.60(6) 9_665 ?

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
F2 Eu1 F2 63.0(7) 3_656 9_666 ?
F2 Eu1 O6 138.6(6) 3_656 9_666 ?
F2 Eu1 O6 77.7(5) 9_666 9_666 ?
F2 Eu1 O6 77.7(5) 3_656 3_656 ?
F2 Eu1 O6 138.6(6) 9_666 3_656 ?
O6 Eu1 O6 134.3(9) 9_666 3_656 ?
F2 Eu1 F1 102.4(5) 3_656 . ?
F2 Eu1 F1 68.5(5) 9_666 . ?
O6 Eu1 F1 72.8(6) 9_666 . ?
O6 Eu1 F1 136.9(6) 3_656 . ?
F2 Eu1 F1 68.5(5) 3_656 2_665 ?
F2 Eu1 F1 102.4(5) 9_666 2_665 ?
O6 Eu1 F1 136.9(6) 9_666 2_665 ?
O6 Eu1 F1 72.8(6) 3_656 2_665 ?
F1 Eu1 F1 67.7(6) . 2_665 ?
F2 Eu1 O2 86.4(10) 3_656 . ?
F2 Eu1 O2 86.4(10) 9_666 . ?
O6 Eu1 O2 78.2(6) 9_666 . ?
O6 Eu1 O2 78.2(6) 3_656 . ?
F1 Eu1 O2 144.8(4) . . ?
F1 Eu1 O2 144.8(4) 2_665 . ?
F2 Eu1 O1 144.4(4) 3_656 . ?
F2 Eu1 O1 144.4(4) 9_666 . ?
O6 Eu1 O1 76.7(5) 9_666 . ?
O6 Eu1 O1 76.7(5) 3_656 . ?
F1 Eu1 O1 80.5(6) . . ?
F1 Eu1 O1 80.5(6) 2_665 . ?
O2 Eu1 O1 111.8(12) . . ?
F2 Eu1 Eu2 35.3(4) 3_656 . ?
F2 Eu1 Eu2 84.4(3) 9_666 . ?
O6 Eu1 Eu2 156.1(4) 9_666 . ?
O6 Eu1 Eu2 69.3(4) 3_656 . ?
F1 Eu1 Eu2 86.1(3) . . ?
F1 Eu1 Eu2 33.4(3) 2_665 . ?
O2 Eu1 Eu2 116.6(7) . . ?
O1 Eu1 Eu2 111.3(4) . . ?
F2 Eu1 Eu2 84.4(3) 3_656 9_666 ?
F2 Eu1 Eu2 35.3(4) 9_666 9_666 ?
O6 Eu1 Eu2 69.3(4) 9_666 9_666 ?
O6 Eu1 Eu2 156.1(4) 3_656 9_666 ?
F1 Eu1 Eu2 33.4(3) . 9_666 ?
F1 Eu1 Eu2 86.1(3) 2_665 9_666 ?
O2 Eu1 Eu2 116.6(7) . 9_666 ?
O1 Eu1 Eu2 111.3(4) . 9_666 ?
Eu2 Eu1 Eu2 86.99(8) . 9_666 ?
F2 Eu1 Eu1 88.3(4) 3_656 2_665 ?
F2 Eu1 Eu1 88.3(4) 9_666 2_665 ?
O6 Eu1 Eu1 103.9(5) 9_666 2_665 ?
O6 Eu1 Eu1 103.9(5) 3_656 2_665 ?
F1 Eu1 Eu1 34.1(3) . 2_665 ?
F1 Eu1 Eu1 34.1(3) 2_665 2_665 ?
O2 Eu1 Eu1 173.7(10) . 2_665 ?
O1 Eu1 Eu1 74.5(6) . 2_665 ?
Eu2 Eu1 Eu1 59.46(5) . 2_665 ?
Eu2 Eu1 Eu1 59.46(5) 9_666 2_665 ?
F2 Eu1 Eu1 31.6(3) 3_656 10_556 ?
F2 Eu1 Eu1 31.6(3) 9_666 10_556 ?
O6 Eu1 Eu1 107.8(4) 9_666 10_556 ?
O6 Eu1 Eu1 107.8(4) 3_656 10_556 ?
F1 Eu1 Eu1 86.6(3) . 10_556 ?
F1 Eu1 Eu1 86.6(3) 2_665 10_556 ?
O2 Eu1 Eu1 83.7(10) . 10_556 ?
O1 Eu1 Eu1 164.5(6) . 10_556 ?
Eu2 Eu1 Eu1 58.82(4) . 10_556 ?
Eu2 Eu1 Eu1 58.82(4) 9_666 10_556 ?
Eu1 Eu1 Eu1 90.0 2_665 10_556 ?
F1 Eu2 F1 108.5(7) 2_665 9_666 ?
F1 Eu2 O5 75.5(5) 2_665 3_656 ?
F1 Eu2 O5 138.2(4) 9_666 3_656 ?
F1 Eu2 O5 138.2(4) 2_665 12_655 ?
F1 Eu2 O5 75.5(5) 9_666 12_655 ?
O5 Eu2 O5 75.6(8) 3_656 12_655 ?
F1 Eu2 O5 75.5(5) 2_665 10_556 ?
F1 Eu2 O5 138.2(4) 9_666 10_556 ?
O5 Eu2 O5 83.6(8) 3_656 10_556 ?
O5 Eu2 O5 129.8(8) 12_655 10_556 ?
F1 Eu2 O5 138.2(4) 2_665 . ?
F1 Eu2 O5 75.5(5) 9_666 . ?
O5 Eu2 O5 129.8(8) 3_656 . ?
O5 Eu2 O5 83.6(8) 12_655 . ?
O5 Eu2 O5 75.6(8) 10_556 . ?
F1 Eu2 F2 69.4(2) 2_665 3_656 ?
F1 Eu2 F2 69.4(2) 9_666 3_656 ?
O5 Eu2 F2 74.0(5) 3_656 3_656 ?
O5 Eu2 F2 74.0(5) 12_655 3_656 ?
O5 Eu2 F2 141.9(4) 10_556 3_656 ?
O5 Eu2 F2 142.0(4) . 3_656 ?
F1 Eu2 F2 69.4(2) 2_665 . ?
F1 Eu2 F2 69.4(2) 9_666 . ?
O5 Eu2 F2 141.9(4) 3_656 . ?
O5 Eu2 F2 141.9(4) 12_655 . ?
O5 Eu2 F2 74.0(5) 10_556 . ?
O5 Eu2 F2 74.0(5) . . ?
F2 Eu2 F2 105.8(7) 3_656 . ?
F1 Eu2 Eu1 91.0(3) 2_665 10_556 ?
F1 Eu2 Eu1 34.69(16) 9_666 10_556 ?
O5 Eu2 Eu1 105.7(4) 3_656 10_556 ?
O5 Eu2 Eu1 68.6(4) 12_655 10_556 ?
O5 Eu2 Eu1 161.4(4) 10_556 10_556 ?
O5 Eu2 Eu1 108.3(4) . 10_556 ?
F2 Eu2 Eu1 34.86(15) 3_656 10_556 ?
F2 Eu2 Eu1 89.4(3) . 10_556 ?
F1 Eu2 Eu1 34.69(16) 2_665 2_665 ?
F1 Eu2 Eu1 91.0(3) 9_666 2_665 ?
O5 Eu2 Eu1 108.3(4) 3_656 2_665 ?
O5 Eu2 Eu1 161.4(4) 12_655 2_665 ?
O5 Eu2 Eu1 68.6(4) 10_556 2_665 ?
O5 Eu2 Eu1 105.7(4) . 2_665 ?
F2 Eu2 Eu1 89.4(3) 3_656 2_665 ?
F2 Eu2 Eu1 34.86(15) . 2_665 ?
Eu1 Eu2 Eu1 93.01(8) 10_556 2_665 ?
F1 Eu2 Eu1 91.0(3) 2_665 9_666 ?
F1 Eu2 Eu1 34.69(16) 9_666 9_666 ?
O5 Eu2 Eu1 161.4(4) 3_656 9_666 ?
O5 Eu2 Eu1 108.3(4) 12_655 9_666 ?
O5 Eu2 Eu1 105.7(4) 10_556 9_666 ?
O5 Eu2 Eu1 68.6(4) . 9_666 ?
F2 Eu2 Eu1 89.4(3) 3_656 9_666 ?
F2 Eu2 Eu1 34.86(15) . 9_666 ?
Eu1 Eu2 Eu1 61.08(10) 10_556 9_666 ?
Eu1 Eu2 Eu1 62.36(8) 2_665 9_666 ?
F1 Eu2 Eu1 34.69(16) 2_665 . ?
F1 Eu2 Eu1 91.0(3) 9_666 . ?
O5 Eu2 Eu1 68.6(4) 3_656 . ?
O5 Eu2 Eu1 105.7(4) 12_655 . ?
O5 Eu2 Eu1 108.3(4) 10_556 . ?
O5 Eu2 Eu1 161.4(4) . . ?
F2 Eu2 Eu1 34.86(15) 3_656 . ?
F2 Eu2 Eu1 89.4(3) . . ?
Eu1 Eu2 Eu1 62.36(8) 10_556 . ?
Eu1 Eu2 Eu1 61.08(10) 2_665 . ?
Eu1 Eu2 Eu1 93.01(8) 9_666 . ?
Eu2 F1 Eu1 112.0(4) 9_666 2_665 ?
Eu2 F1 Eu1 112.0(4) 9_666 . ?
Eu1 F1 Eu1 111.8(6) 2_665 . ?
Eu1 F2 Eu1 116.8(7) 2_665 9_666 ?
Eu1 F2 Eu2 109.9(4) 2_665 . ?
Eu1 F2 Eu2 109.9(4) 9_666 . ?
C1 O5 Eu2 139.8(15) . . ?
C1 O6 Eu1 136.2(16) . 9_666 ?
O5 C1 O6 125(2) . . ?
O5 C1 C2 118(2) . . ?
O6 C1 C2 117.0(19) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 117.1(13) . . ?
C7 C2 C1 122.9(13) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 119.2(10) . . ?
C4 C5 C8 120.2(9) . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C9 C8 C13 119.1(15) . . ?
C9 C8 C5 122.0(12) . . ?
C13 C8 C5 118.8(12) . . ?
C8 C9 C10 119.7(15) . . ?
C9 C10 C9 121(2) . 6_665 ?
C9 C10 C11 119.5(10) . . ?
C9 C10 C11 119.5(10) 6_665 . ?
C8 C13 C8 121(2) . 6_665 ?
C12 C11 C12 118(5) . 6_665 ?
C12 C11 C14 85(4) . 6_665 ?
C12 C11 C14 67(4) 6_665 6_665 ?
C14 C11 C14 125(6) 6_665 . ?
C12 C11 C10 121(2) . . ?
C12 C11 C10 121(2) 6_665 . ?
C14 C11 C10 118(3) 6_665 . ?
C14 C11 C10 118(3) . . ?
C11 C12 C12 121(2) . 10_557 ?
C11 C12 C12' 125(3) . . ?
C12 C12 C12' 113(3) 10_557 . ?
C11 C14 C14' 121(3) . . ?
C11 C14 C14 118(3) . 10_557 ?
O1 C15 O1 134(3) 2_665 . ?
O1 C15 C16 113.2(15) 2_665 . ?
O1 C15 C16 113.2(14) . . ?
C15 O1 Eu1 129(2) . . ?
C16 C17 C18 120.2(10) . . ?
C17 C16 C17 119.9(13) . 2_665 ?
C17 C16 C15 120.0(6) . . ?
C17 C16 C15 120.0(6) 2_665 . ?
C18 C19 C18 120.1(13) 2_665 . ?
C18 C19 C19 120.0(6) 2_665 9_665 ?
C18 C19 C19 120.0(7) . 9_665 ?
C19 C18 C17 119.8(10) . . ?

_refine_diff_density_max         2.787
_refine_diff_density_min         -2.295
_refine_diff_density_rms         0.238


# start Validation Reply Form
_vrf_THETM01_z_sq                
; 
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4762
RESPONSE: A full set of data was collected, however 
 the very high angle data was dominated
by noise [I/sigma(I)<1.0] and was omitted.
;
# END Validation Reply Form
####################################################################### 
# 
# 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_z_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2308009'
loop_
_audit_author_name
_audit_author_address
'Jian Zhang'
;Lawrence Berkeley National Lab
United States of America
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_z_sq                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A full set of data was collected, however  the very high angle data was dominated by noise [I/sigma(I)
;
# END Validation Reply Form
_vrf_PLAT971_z_sq                
;
PROBLEM: Check Calcd Resid. Dens.  1.29Ang From Eu2             4.49 eA-3
RESPONSE: RESPONSE: Residual electron density does not make chemical sense. Residual electron resides too close to metal center.
;
_vrf_PLAT972_z_sq                
;
PROBLEM: Check Calcd Resid. Dens.  1.22Ang From F1             -4.80 eA-3
RESPONSE: RESPONSE: Residual electron density does not make chemical sense. Residual electron resides too close to metal center.
;

# start Validation Reply Form
_vrf_PLAT973_z_sq                
;
PROBLEM: Check Calcd Positive Resid. Density on       Eu2       2.42 eA-3
RESPONSE: RESPONSE: Residual electron density does not make chemical sense. Residual electron resides too close to metal center.
;
_vrf_PLAT973_z_sq_2              
;
PROBLEM: Check Calcd Positive Resid. Density on       Eu1       1.54 eA-3
RESPONSE: RESPONSE: Residual electron density does not make chemical sence. Residual electron resides too close to metal center.
;
# Added during the CSD deposition process: Tuesday 14 November 2023 11:26 PM
# end Validation Reply Form


_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            'C108 H66 Eu6 F8 N2 O24'
_chemical_formula_weight         2839.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0120 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.0910 3.8480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_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'
'x, -y, -z'
'-x, y, -z'
'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+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                   35.745(9)
_cell_length_b                   21.754(6)
_cell_length_c                   19.697(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15316(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      21.41

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.616
_exptl_crystal_F_000             2740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.313
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63471
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.1966
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.545
_diffrn_reflns_theta_max         21.379
_diffrn_reflns_theta_full        21.379
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4394
_reflns_number_gt                2965
_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.
 
 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.
;

_computing_data_collection       'Bruker APEXIII'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.1000P)²+1299.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         4394
_refine_ls_number_parameters     210
_refine_ls_number_restraints     263
_refine_ls_R_factor_all          0.1913
_refine_ls_R_factor_gt           0.1503
_refine_ls_wR_factor_ref         0.3698
_refine_ls_wR_factor_gt          0.3392
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_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 0.500000 -0.59018(11) -0.60182(9) 0.0830(8) Uani 1 2 d S TU P . .
Eu2 Eu 0.57519(6) -0.500000 -0.500000 0.0694(9) Uani 1 4 d S T P . .
F1 F 0.4667(3) -0.500000 -0.5976(6) 0.034(3) Uani 1 2 d S TU P . .
O2 O 0.4376(5) -0.6198(9) -0.6347(8) 0.106(6) Uani 1 1 d . . . . .
O3 O 0.6050(4) -0.4322(10) -0.4270(7) 0.100(6) Uani 1 1 d . . . . .
O4 O 0.500000 -0.5551(11) -0.7212(12) 0.141(7) Uani 1 2 d DS TU P . .
F2 F 0.5377(4) -0.4118(8) -0.500000 0.065(4) Uani 1 2 d S TU P . .
O6 O 0.500000 -0.6986(12) -0.560(3) 0.22(3) Uani 1 2 d S T P . .
C1 C 0.5978(9) -0.3948(14) -0.3840(16) 0.096(5) Uani 1 1 d . U . . .
C2 C 0.6254(8) -0.3579(14) -0.3504(14) 0.100(4) Uani 1 1 d . U . . .
C3 C 0.6212(8) -0.3219(13) -0.2958(13) 0.102(4) Uani 1 1 d . U . . .
H3A H 0.597324 -0.315092 -0.278585 0.122 Uiso 1 1 calc R U . . .
C4 C 0.6512(8) -0.2950(13) -0.2649(14) 0.102(4) Uani 1 1 d . U . . .
H4A H 0.647081 -0.271533 -0.226105 0.122 Uiso 1 1 calc R U . . .
C5 C 0.6866(8) -0.3007(14) -0.2878(14) 0.100(4) Uani 1 1 d . U . . .
C6 C 0.6890(8) -0.3337(14) -0.3444(14) 0.105(4) Uani 1 1 d . U . . .
H6B H 0.712052 -0.333773 -0.366455 0.126 Uiso 1 1 calc R U . . .
C7 C 0.6628(8) -0.3654(14) -0.3717(14) 0.105(5) Uani 1 1 d . U . . .
H7A H 0.668503 -0.393499 -0.405769 0.126 Uiso 1 1 calc R U . . .
C8 C 0.7174(6) -0.2697(13) -0.2519(10) 0.097(4) Uani 1 1 d D U . . .
C9 C 0.750000 -0.250000 -0.2829(18) 0.097(6) Uani 1 2 d DS TU P . .
H9A H 0.750000 -0.250003 -0.330140 0.117 Uiso 1 2 calc R U P . .
C10 C 0.7181(6) -0.2695(12) -0.1816(10) 0.097(5) Uani 1 1 d D U . . .
H10A H 0.697318 -0.282350 -0.157063 0.116 Uiso 1 1 calc R U . . .
C11 C 0.750000 -0.250000 -0.1479(17) 0.095(6) Uani 1 2 d DS TU P A .
C12 C 0.750000 -0.250000 -0.067(3) 0.148(14) Uani 1 2 d DS TU P . .
C13 C 0.759(3) -0.195(2) -0.036(3) 0.148(14) Uani 0.39(3) 1 d D U P A 1
C13' C 0.764(5) -0.135(2) -0.076(7) 0.149(17) Uani 0.194(16) 1 d D U P A 1
H13B H 0.769545 -0.102276 -0.045672 0.224 Uiso 0.194(16) 1 calc R U P A 1
H13C H 0.783514 -0.139996 -0.108572 0.224 Uiso 0.194(16) 1 calc R U P A 1
H13D H 0.740789 -0.125758 -0.099881 0.224 Uiso 0.194(16) 1 calc R U P A 1
C14 C 0.7195(11) -0.223(2) -0.036(2) 0.148(14) Uani 0.61(3) 1 d D U P A 2
C14' C 0.693(2) -0.179(4) -0.074(5) 0.151(17) Uani 0.306(16) 1 d D U P A 2
H14B H 0.674033 -0.165168 -0.043440 0.226 Uiso 0.306(16) 1 calc R U P A 2
H14C H 0.707381 -0.143810 -0.089436 0.226 Uiso 0.306(16) 1 calc R U P A 2
H14D H 0.682310 -0.199334 -0.111887 0.226 Uiso 0.306(16) 1 calc R U P A 2
C15 C 0.500000 -0.500000 -0.7470(17) 0.143(6) Uani 1 4 d DS TU P . .
C16 C 0.500000 -0.500000 -0.8232(14) 0.145(7) Uani 1 4 d DS TU P B .
C17 C 0.500000 -0.5552(9) -0.8585(12) 0.147(7) Uani 1 2 d DS TU P . .
C18 C 0.500000 -0.5554(9) -0.9286(12) 0.148(7) Uani 0.5 2 d DS TU P B .
H18A H 0.500000 -0.592350 -0.952333 0.178 Uiso 0.5 2 calc R U P . .
C19 C 0.500000 -0.500000 -0.9631(18) 0.149(7) Uani 1 4 d DS TU P . .
N1 N 0.500000 -0.5554(9) -0.9286(12) 0.148(7) Uani 0.5 2 d S T P B 1
H13A H 0.760560 -0.158370 -0.058321 0.178 Uiso 0.25 1 d R U P B 1
H14A H 0.699860 -0.207740 -0.056162 0.178 Uiso 0.25 1 d R U P B 1
H17A H 0.500000 -0.592800 -0.818561 0.178 Uiso 1 2 d R U P B 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 F1 2.296(6) . ?
Eu1 F1 2.296(6) 2_645 ?
Eu1 O2 2.411(18) . ?
Eu1 O2 2.411(18) 11_655 ?
Eu1 F2 2.416(9) 3_544 ?
Eu1 F2 2.416(9) 9_644 ?
Eu1 O4 2.47(2) . ?
Eu1 O6 2.49(3) . ?
Eu1 Eu2 3.885(2) 9_644 ?
Eu1 Eu2 3.885(2) . ?
Eu1 Eu1 3.924(5) 2_645 ?
Eu1 Eu1 4.011(4) 10_554 ?
Eu2 O3 2.319(16) . ?
Eu2 O3 2.319(16) 3_544 ?
Eu2 O3 2.319(16) 12_545 ?
Eu2 O3 2.319(16) 10_554 ?
Eu2 F2 2.341(18) . ?
Eu2 F2 2.341(18) 3_544 ?
Eu2 F1 2.437(12) 2_645 ?
Eu2 F1 2.437(12) 9_644 ?
O2 C1 1.36(3) 9_644 ?
O3 C1 1.20(3) . ?
O4 C15 1.302(17) . ?
C1 C2 1.43(4) . ?
C2 C3 1.34(3) . ?
C2 C7 1.41(4) . ?
C3 C4 1.37(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.35(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.33(4) . ?
C5 C8 1.47(3) . ?
C6 C7 1.28(3) . ?
C6 H6B 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.384(10) . ?
C8 C10 1.385(10) . ?
C9 H9A 0.9300 . ?
C10 C11 1.384(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.60(6) . ?
C12 C14 1.378(10) 6_645 ?
C12 C14 1.378(10) . ?
C12 C13 1.379(10) . ?
C12 C13 1.379(10) 6_645 ?
C13 C13 1.43(12) 10 ?
C13 C13' 1.529(10) . ?
C13 H13A 0.9069 . ?
C13' H13B 0.9600 . ?
C13' H13C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13A 0.6264 . ?
C14 C14 1.44(9) 10 ?
C14 C14' 1.528(10) . ?
C14' H14B 0.9600 . ?
C14' H14C 0.9600 . ?
C14' H14D 0.9600 . ?
C15 C16 1.50(2) . ?
C16 C17 1.387(10) 2_645 ?
C16 C17 1.387(10) . ?
C17 C18 1.381(10) . ?
C17 H17A 1.1344 . ?
C18 C19 1.384(10) . ?
C18 H18A 0.9300 . ?
C19 C19 1.45(7) 9_643 ?

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
F1 Eu1 F1 62.4(5) . 2_645 ?
F1 Eu1 O2 76.0(5) . . ?
F1 Eu1 O2 135.9(6) 2_645 . ?
F1 Eu1 O2 135.9(6) . 11_655 ?
F1 Eu1 O2 76.0(6) 2_645 11_655 ?
O2 Eu1 O2 135.4(9) . 11_655 ?
F1 Eu1 F2 104.1(5) . 3_544 ?
F1 Eu1 F2 70.5(5) 2_645 3_544 ?
O2 Eu1 F2 138.0(6) . 3_544 ?
O2 Eu1 F2 73.2(5) 11_655 3_544 ?
F1 Eu1 F2 70.5(5) . 9_644 ?
F1 Eu1 F2 104.1(5) 2_645 9_644 ?
O2 Eu1 F2 73.2(5) . 9_644 ?
O2 Eu1 F2 138.0(6) 11_655 9_644 ?
F2 Eu1 F2 67.8(6) 3_544 9_644 ?
F1 Eu1 O4 76.7(6) . . ?
F1 Eu1 O4 76.7(6) 2_645 . ?
O2 Eu1 O4 80.1(5) . . ?
O2 Eu1 O4 80.1(5) 11_655 . ?
F2 Eu1 O4 141.6(5) 3_544 . ?
F2 Eu1 O4 141.6(5) 9_644 . ?
F1 Eu1 O6 142.7(7) . . ?
F1 Eu1 O6 142.7(7) 2_645 . ?
O2 Eu1 O6 80.5(7) . . ?
O2 Eu1 O6 80.5(7) 11_655 . ?
F2 Eu1 O6 75.3(11) 3_544 . ?
F2 Eu1 O6 75.3(11) 9_644 . ?
O4 Eu1 O6 127.1(14) . . ?
F1 Eu1 Eu2 36.0(3) . 9_644 ?
F1 Eu1 Eu2 84.7(3) 2_645 9_644 ?
O2 Eu1 Eu2 68.5(5) . 9_644 ?
O2 Eu1 Eu2 156.1(5) 11_655 9_644 ?
F2 Eu1 Eu2 87.0(3) 3_544 9_644 ?
F2 Eu1 Eu2 34.6(4) 9_644 9_644 ?
O4 Eu1 Eu2 109.6(4) . 9_644 ?
O6 Eu1 Eu2 108.0(9) . 9_644 ?
F1 Eu1 Eu2 84.7(3) . . ?
F1 Eu1 Eu2 36.0(3) 2_645 . ?
O2 Eu1 Eu2 156.1(5) . . ?
O2 Eu1 Eu2 68.5(5) 11_655 . ?
F2 Eu1 Eu2 34.6(4) 3_544 . ?
F2 Eu1 Eu2 87.0(3) 9_644 . ?
O4 Eu1 Eu2 109.6(4) . . ?
O6 Eu1 Eu2 108.0(9) . . ?
Eu2 Eu1 Eu2 87.54(6) 9_644 . ?
F1 Eu1 Eu1 31.3(3) . 2_645 ?
F1 Eu1 Eu1 31.3(3) 2_645 2_645 ?
O2 Eu1 Eu1 105.5(5) . 2_645 ?
O2 Eu1 Eu1 105.5(5) 11_655 2_645 ?
F2 Eu1 Eu1 89.0(4) 3_544 2_645 ?
F2 Eu1 Eu1 89.0(4) 9_644 2_645 ?
O4 Eu1 Eu1 72.0(6) . 2_645 ?
O6 Eu1 Eu1 160.9(12) . 2_645 ?
Eu2 Eu1 Eu1 59.67(4) 9_644 2_645 ?
Eu2 Eu1 Eu1 59.67(4) . 2_645 ?
F1 Eu1 Eu1 87.9(3) . 10_554 ?
F1 Eu1 Eu1 87.9(3) 2_645 10_554 ?
O2 Eu1 Eu1 105.6(4) . 10_554 ?
O2 Eu1 Eu1 105.6(4) 11_655 10_554 ?
F2 Eu1 Eu1 33.9(3) 3_544 10_554 ?
F2 Eu1 Eu1 33.9(3) 9_644 10_554 ?
O4 Eu1 Eu1 162.0(6) . 10_554 ?
O6 Eu1 Eu1 70.9(12) . 10_554 ?
Eu2 Eu1 Eu1 58.92(3) 9_644 10_554 ?
Eu2 Eu1 Eu1 58.92(3) . 10_554 ?
Eu1 Eu1 Eu1 90.0 2_645 10_554 ?
O3 Eu2 O3 125.3(9) . 3_544 ?
O3 Eu2 O3 78.9(10) . 12_545 ?
O3 Eu2 O3 76.7(8) 3_544 12_545 ?
O3 Eu2 O3 76.7(8) . 10_554 ?
O3 Eu2 O3 78.9(10) 3_544 10_554 ?
O3 Eu2 O3 125.3(9) 12_545 10_554 ?
O3 Eu2 F2 75.0(6) . . ?
O3 Eu2 F2 141.6(4) 3_544 . ?
O3 Eu2 F2 141.6(4) 12_545 . ?
O3 Eu2 F2 75.0(6) 10_554 . ?
O3 Eu2 F2 141.6(4) . 3_544 ?
O3 Eu2 F2 75.0(6) 3_544 3_544 ?
O3 Eu2 F2 75.0(6) 12_545 3_544 ?
O3 Eu2 F2 141.6(4) 10_554 3_544 ?
F2 Eu2 F2 110.1(7) . 3_544 ?
O3 Eu2 F1 140.5(5) . 2_645 ?
O3 Eu2 F1 78.0(4) 3_544 2_645 ?
O3 Eu2 F1 140.5(5) 12_545 2_645 ?
O3 Eu2 F1 78.0(4) 10_554 2_645 ?
F2 Eu2 F1 69.4(2) . 2_645 ?
F2 Eu2 F1 69.4(2) 3_544 2_645 ?
O3 Eu2 F1 78.0(4) . 9_644 ?
O3 Eu2 F1 140.5(5) 3_544 9_644 ?
O3 Eu2 F1 78.0(4) 12_545 9_644 ?
O3 Eu2 F1 140.5(5) 10_554 9_644 ?
F2 Eu2 F1 69.4(2) . 9_644 ?
F2 Eu2 F1 69.4(2) 3_544 9_644 ?
F1 Eu2 F1 104.2(5) 2_645 9_644 ?
O3 Eu2 Eu1 108.6(4) . 10_554 ?
O3 Eu2 Eu1 108.5(5) 3_544 10_554 ?
O3 Eu2 Eu1 71.1(4) 12_545 10_554 ?
O3 Eu2 Eu1 163.5(4) 10_554 10_554 ?
F2 Eu2 Eu1 91.0(3) . 10_554 ?
F2 Eu2 Eu1 35.90(17) 3_544 10_554 ?
F1 Eu2 Eu1 89.0(2) 2_645 10_554 ?
F1 Eu2 Eu1 33.66(12) 9_644 10_554 ?
O3 Eu2 Eu1 108.5(5) . 2_645 ?
O3 Eu2 Eu1 108.6(4) 3_544 2_645 ?
O3 Eu2 Eu1 163.5(4) 12_545 2_645 ?
O3 Eu2 Eu1 71.1(4) 10_554 2_645 ?
F2 Eu2 Eu1 35.90(17) . 2_645 ?
F2 Eu2 Eu1 91.0(3) 3_544 2_645 ?
F1 Eu2 Eu1 33.66(12) 2_645 2_645 ?
F1 Eu2 Eu1 89.0(2) 9_644 2_645 ?
Eu1 Eu2 Eu1 92.46(6) 10_554 2_645 ?
O3 Eu2 Eu1 71.1(4) . 9_644 ?
O3 Eu2 Eu1 163.5(4) 3_544 9_644 ?
O3 Eu2 Eu1 108.6(4) 12_545 9_644 ?
O3 Eu2 Eu1 108.5(5) 10_554 9_644 ?
F2 Eu2 Eu1 35.90(17) . 9_644 ?
F2 Eu2 Eu1 91.0(3) 3_544 9_644 ?
F1 Eu2 Eu1 89.0(2) 2_645 9_644 ?
F1 Eu2 Eu1 33.66(12) 9_644 9_644 ?
Eu1 Eu2 Eu1 60.65(7) 10_554 9_644 ?
Eu1 Eu2 Eu1 62.16(6) 2_645 9_644 ?
O3 Eu2 Eu1 163.5(4) . . ?
O3 Eu2 Eu1 71.1(4) 3_544 . ?
O3 Eu2 Eu1 108.5(5) 12_545 . ?
O3 Eu2 Eu1 108.6(4) 10_554 . ?
F2 Eu2 Eu1 91.0(3) . . ?
F2 Eu2 Eu1 35.90(17) 3_544 . ?
F1 Eu2 Eu1 33.66(12) 2_645 . ?
F1 Eu2 Eu1 89.0(2) 9_644 . ?
Eu1 Eu2 Eu1 62.16(6) 10_554 . ?
Eu1 Eu2 Eu1 60.66(7) 2_645 . ?
Eu1 Eu2 Eu1 92.46(6) 9_644 . ?
Eu1 F1 Eu1 117.4(5) 2_645 . ?
Eu1 F1 Eu2 110.3(3) 2_645 9_644 ?
Eu1 F1 Eu2 110.3(3) . 9_644 ?
C1 O2 Eu1 136.7(17) 9_644 . ?
C1 O3 Eu2 140.2(19) . . ?
C15 O4 Eu1 131(2) . . ?
Eu2 F2 Eu1 109.5(5) . 2_645 ?
Eu2 F2 Eu1 109.5(5) . 9_644 ?
Eu1 F2 Eu1 112.2(6) 2_645 9_644 ?
O3 C1 O2 123(3) . 9_644 ?
O3 C1 C2 124(3) . . ?
O2 C1 C2 113(3) 9_644 . ?
C3 C2 C7 114(3) . . ?
C3 C2 C1 128(3) . . ?
C7 C2 C1 117(3) . . ?
C2 C3 C4 121(3) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 123(3) . . ?
C5 C4 H4A 118.4 . . ?
C3 C4 H4A 118.4 . . ?
C6 C5 C4 113(3) . . ?
C6 C5 C8 127(3) . . ?
C4 C5 C8 120(3) . . ?
C7 C6 C5 127(3) . . ?
C7 C6 H6B 116.7 . . ?
C5 C6 H6B 116.7 . . ?
C6 C7 C2 120(3) . . ?
C6 C7 H7A 119.8 . . ?
C2 C7 H7A 119.8 . . ?
C9 C8 C10 115(3) . . ?
C9 C8 C5 124(2) . . ?
C10 C8 C5 119.8(18) . . ?
C8 C9 C8 128(3) 6_645 . ?
C8 C9 H9A 116.2 6_645 . ?
C8 C9 H9A 116.2 . . ?
C11 C10 C8 120(3) . . ?
C11 C10 H10A 120.2 . . ?
C8 C10 H10A 120.2 . . ?
C10 C11 C10 123(3) 6_645 . ?
C10 C11 C12 118.6(17) 6_645 . ?
C10 C11 C12 118.6(17) . . ?
C14 C12 C14 128(6) 6_645 . ?
C13 C12 C13 128(7) . 6_645 ?
C14 C12 C11 116(3) 6_645 . ?
C14 C12 C11 116(3) . . ?
C13 C12 C11 116(4) . . ?
C13 C12 C11 116(4) 6_645 . ?
C12 C13 C13 116(4) . 10 ?
C12 C13 C13' 123(3) . . ?
C13 C13 C13' 121(4) 10 . ?
C12 C13 H13A 124.6 . . ?
C13 C13 H13A 118.6 10 . ?
C13' C13 H13A 3.5 . . ?
C13 C13' H13B 109.5 . . ?
C13 C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C13 C13' H13D 109.5 . . ?
H13B C13' H13D 109.5 . . ?
H13C C13' H13D 109.5 . . ?
C13 C13' H13A 5.1 . . ?
H13B C13' H13A 106.4 . . ?
H13C C13' H13A 114.5 . . ?
H13D C13' H13A 107.4 . . ?
C12 C14 C14 116(3) . 10 ?
C12 C14 C14' 123(3) . . ?
C14 C14 C14' 119(3) 10 . ?
C14 C14' H14B 109.5 . . ?
C14 C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C14 C14' H14D 109.5 . . ?
H14B C14' H14D 109.5 . . ?
H14C C14' H14D 109.5 . . ?
O4 C15 O4 134(3) . 2_645 ?
O4 C15 C16 113.0(17) . . ?
O4 C15 C16 113.0(17) 2_645 . ?
C17 C16 C17 120(2) 2_645 . ?
C17 C16 C15 120.0(12) 2_645 . ?
C17 C16 C15 120.0(12) . . ?
C18 C17 C16 120.2(17) . . ?
C18 C17 H17A 133.7 . . ?
C16 C17 H17A 106.1 . . ?
C17 C18 C19 119.3(17) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C18 C19 C18 121(3) . 2_645 ?
C18 C19 C19 119.4(13) . 9_643 ?
C18 C19 C19 119.4(13) 2_645 9_643 ?

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
Eu2 O3 C1 O2 -1(5) . . . 9_644 ?
Eu2 O3 C1 C2 -177(2) . . . . ?
O3 C1 C2 C3 -169(3) . . . . ?
O2 C1 C2 C3 15(5) 9_644 . . . ?
O3 C1 C2 C7 2(5) . . . . ?
O2 C1 C2 C7 -174(3) 9_644 . . . ?
C7 C2 C3 C4 0(5) . . . . ?
C1 C2 C3 C4 172(3) . . . . ?
C2 C3 C4 C5 2(5) . . . . ?
C3 C4 C5 C6 2(5) . . . . ?
C3 C4 C5 C8 179(3) . . . . ?
C4 C5 C6 C7 -10(5) . . . . ?
C8 C5 C6 C7 173(3) . . . . ?
C5 C6 C7 C2 13(5) . . . . ?
C3 C2 C7 C6 -8(5) . . . . ?
C1 C2 C7 C6 179(3) . . . . ?
C6 C5 C8 C9 26(5) . . . . ?
C4 C5 C8 C9 -151(3) . . . . ?
C6 C5 C8 C10 -141(3) . . . . ?
C4 C5 C8 C10 41(4) . . . . ?
C10 C8 C9 C8 0(2) . . . 6_645 ?
C5 C8 C9 C8 -168(3) . . . 6_645 ?
C9 C8 C10 C11 0(4) . . . . ?
C5 C8 C10 C11 169(2) . . . . ?
C8 C10 C11 C10 0(2) . . . 6_645 ?
C8 C10 C11 C12 180(2) . . . . ?
C10 C11 C12 C14 -49(3) 6_645 . . 6_645 ?
C10 C11 C12 C14 131(3) . . . 6_645 ?
C10 C11 C12 C14 131(3) 6_645 . . . ?
C10 C11 C12 C14 -49(3) . . . . ?
C10 C11 C12 C13 55(5) 6_645 . . . ?
C10 C11 C12 C13 -125(5) . . . . ?
C10 C11 C12 C13 -125(5) 6_645 . . 6_645 ?
C10 C11 C12 C13 55(5) . . . 6_645 ?
C13 C12 C13 C13 0.003(15) 6_645 . . 10 ?
C11 C12 C13 C13 180.001(12) . . . 10 ?
C13 C12 C13 C13' -173(13) 6_645 . . . ?
C11 C12 C13 C13' 7(13) . . . . ?
C14 C12 C14 C14 -0.004(13) 6_645 . . 10 ?
C11 C12 C14 C14 179.998(11) . . . 10 ?
C14 C12 C14 C14' 162(8) 6_645 . . . ?
C11 C12 C14 C14' -18(8) . . . . ?
Eu1 O4 C15 O4 0.000(12) . . . 2_645 ?
Eu1 O4 C15 C16 180.000(5) . . . . ?
O4 C15 C16 C17 180.000(10) . . . 2_645 ?
O4 C15 C16 C17 0.000(7) 2_645 . . 2_645 ?
O4 C15 C16 C17 0.000(8) . . . . ?
O4 C15 C16 C17 180.000(5) 2_645 . . . ?
C17 C16 C17 C18 0.000(9) 2_645 . . . ?
C15 C16 C17 C18 180.000(8) . . . . ?
C16 C17 C18 C19 0.000(10) . . . . ?
C17 C18 C19 C18 0.000(9) . . . 2_645 ?
C17 C18 C19 C19 180.000(11) . . . 9_643 ?

_refine_diff_density_max         5.068
_refine_diff_density_min         -5.194
_refine_diff_density_rms         0.233


####################################################################### 
# 
# 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_z_sq_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2308007'
loop_
_audit_author_name
_audit_author_address
'Jian Zhang'
;Lawrence Berkeley National Lab
United States of America
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-26 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            'C118 H76 Eu6 F8 O24'
_chemical_formula_weight         2941.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 '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'
O O 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu 0.0064 3.9440 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_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'
'-x, y, -z'
'x, -y, -z'
'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+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                   23.931(15)
_cell_length_b                   34.29(2)
_cell_length_c                   20.367(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16710(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1637
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      10.41

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.585
_exptl_crystal_F_000             2852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.205
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            223977
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.064
_diffrn_reflns_theta_max         32.947
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15440
_reflns_number_gt                10104
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0969P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00095(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15440
_refine_ls_number_parameters     208
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_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 0.58376(2) 0.500000 0.59704(2) 0.04096(8) Uani 1 2 d S T P . .
Eu2 Eu 0.500000 0.41832(2) 0.500000 0.03589(8) Uani 1 4 d S T P . .
F1 F 0.500000 0.46265(6) 0.59435(10) 0.0390(4) Uani 1 2 d S T P . .
F2 F 0.57424(8) 0.46277(6) 0.500000 0.0398(4) Uani 1 2 d S T P . .
O3 O 0.5654(2) 0.500000 0.71515(18) 0.0897(12) Uani 1 2 d S T P . .
O4 O 0.67483(12) 0.500000 0.5560(2) 0.0782(11) Uani 1 2 d S T P . .
O5 O 0.43538(10) 0.39046(6) 0.42563(12) 0.0583(5) Uani 1 1 d . . . . .
O6 O 0.38906(10) 0.43685(6) 0.36761(12) 0.0634(6) Uani 1 1 d . . . . .
C1 C 0.39925(15) 0.40153(10) 0.38446(17) 0.0592(8) Uani 1 1 d . U . . .
C2 C 0.36596(16) 0.37034(9) 0.34889(16) 0.0661(9) Uani 1 1 d . U . . .
C3 C 0.36808(19) 0.33169(11) 0.37182(18) 0.0788(11) Uani 1 1 d . U . . .
H3B H 0.388938 0.325645 0.408978 0.095 Uiso 1 1 calc R U . . .
C4 C 0.3389(2) 0.30241(11) 0.33888(17) 0.0889(13) Uani 1 1 d . U . . .
H4A H 0.339941 0.276878 0.354261 0.107 Uiso 1 1 calc R U . . .
C5 C 0.3078(2) 0.31178(12) 0.28179(16) 0.0905(13) Uani 1 1 d . U . . .
C6 C 0.3066(2) 0.35020(12) 0.25963(18) 0.0976(14) Uani 1 1 d . U . . .
H6A H 0.286591 0.356394 0.221895 0.117 Uiso 1 1 calc R U . . .
C7 C 0.33525(18) 0.37968(11) 0.29354(18) 0.0813(12) Uani 1 1 d . U . . .
H7A H 0.333609 0.405347 0.278889 0.098 Uiso 1 1 calc R U . . .
C8 C 0.2773(2) 0.28013(13) 0.24617(16) 0.1020(15) Uani 1 1 d . U . . .
C9 C 0.250000 0.250000 0.2796(2) 0.101(2) Uani 1 2 d S TU P . .
H9A H 0.249998 0.250001 0.325292 0.122 Uiso 1 2 calc R U P . .
C10 C 0.2775(2) 0.27946(14) 0.17731(17) 0.1206(19) Uani 1 1 d . U . . .
H10A H 0.296282 0.298966 0.154502 0.145 Uiso 1 1 calc R U . . .
C11 C 0.250000 0.250000 0.1421(2) 0.137(3) Uani 1 2 d DS TU P . .
C12 C 0.250000 0.250000 0.0691(3) 0.149(3) Uani 1 2 d DS TU P . .
C13 C 0.2673(4) 0.21721(18) 0.0357(3) 0.187(3) Uani 1 1 d D U . . .
C14 C 0.2910(7) 0.1798(4) 0.0691(8) 0.233(6) Uani 0.5 1 d D U P . .
H14A H 0.300271 0.160894 0.036083 0.350 Uiso 0.5 1 calc R U P . .
H14B H 0.323976 0.186344 0.093644 0.350 Uiso 0.5 1 calc R U P . .
H14C H 0.263425 0.169106 0.098205 0.350 Uiso 0.5 1 calc R U P . .
C15 C 0.6979(3) 0.500000 0.500000 0.104(3) Uani 1 4 d S TU P . .
C16 C 0.7621(3) 0.500000 0.500000 0.139(3) Uani 1 4 d DS TU P . .
C17 C 0.7903(2) 0.500000 0.5594(4) 0.182(3) Uani 1 2 d DS TU P . .
H17A H 0.770876 0.500000 0.599025 0.218 Uiso 1 2 calc R U P . .
C18 C 0.8488(2) 0.500000 0.5581(5) 0.218(4) Uani 1 2 d DS TU P . .
H18A H 0.868363 0.500000 0.597601 0.261 Uiso 1 2 calc R U P . .
C19 C 0.8783(4) 0.500000 0.500000 0.239(5) Uani 1 4 d DS TU P . .
C20 C 0.9435(4) 0.500000 0.500000 0.265(6) Uani 1 4 d DS TU P . .
C21 C 0.9722(5) 0.5339(3) 0.500000 0.276(6) Uani 0.5 2 d DS TU P . .
C22 C 0.9572(7) 0.5771(4) 0.500000 0.381(9) Uani 1 2 d DS TU P . .
H22A H 0.988555 0.594489 0.500000 0.572 Uiso 1 2 d R U P . .
H22B H 0.934915 0.581588 0.461510 0.572 Uiso 0.5 1 d R U P . .
H13A H 0.288795 0.197068 0.060640 0.457 Uiso 0.25 1 d R U P A 1
H21A H 0.957606 0.561598 0.500000 0.457 Uiso 0.5 2 d R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O4 2.334(4) . ?
Eu1 F2 2.3638(16) . ?
Eu1 F2 2.3639(16) 11_565 ?
Eu1 O6 2.373(2) 9_666 ?
Eu1 O6 2.373(2) 3_656 ?
Eu1 F1 2.3792(16) . ?
Eu1 F1 2.3792(16) 2_665 ?
Eu1 O3 2.445(4) . ?
Eu1 Eu1 3.953(2) 10_556 ?
Eu1 Eu2 3.9707(16) 9_666 ?
Eu1 Eu2 3.9707(16) . ?
Eu1 Eu1 4.009(3) 2_665 ?
Eu2 F2 2.341(2) 3_656 ?
Eu2 F2 2.341(2) . ?
Eu2 O5 2.366(2) 3_656 ?
Eu2 O5 2.366(2) 12_655 ?
Eu2 O5 2.366(2) 10_556 ?
Eu2 O5 2.366(2) . ?
Eu2 F1 2.450(2) 10_556 ?
Eu2 F1 2.450(2) . ?
O4 C15 1.267(5) . ?
O5 C1 1.263(4) . ?
O6 C1 1.282(4) . ?
C1 C2 1.518(4) . ?
C2 C7 1.383(5) . ?
C2 C3 1.406(5) . ?
C3 C4 1.394(4) . ?
C4 C5 1.418(6) . ?
C5 C6 1.393(6) . ?
C5 C8 1.495(4) . ?
C6 C7 1.403(5) . ?
C8 C9 1.399(4) . ?
C8 C10 1.403(5) . ?
C10 C11 1.402(4) . ?
C11 C12 1.488(7) . ?
C12 C13 1.378(6) . ?
C12 C13 1.378(6) 6 ?
C13 C13 1.455(10) 10 ?
C13 C14 1.559(9) . ?
C15 C16 1.538(10) . ?
C16 C17 1.385(7) . ?
C16 C17 1.385(7) 10_556 ?
C17 C18 1.402(7) . ?
C18 C19 1.378(8) . ?
C19 C20 1.558(13) . ?
C20 C21 1.350(9) . ?
C20 C21 1.350(9) 11_565 ?
C21 C21 1.33(2) 3_756 ?
C21 C22 1.524(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Eu1 F2 77.91(10) . . ?
O4 Eu1 F2 77.91(10) . 11_565 ?
F2 Eu1 F2 65.37(9) . 11_565 ?
O4 Eu1 O6 81.53(8) . 9_666 ?
F2 Eu1 O6 140.62(8) . 9_666 ?
F2 Eu1 O6 77.72(8) 11_565 9_666 ?
O4 Eu1 O6 81.53(7) . 3_656 ?
F2 Eu1 O6 77.73(8) . 3_656 ?
F2 Eu1 O6 140.62(8) 11_565 3_656 ?
O6 Eu1 O6 131.72(11) 9_666 3_656 ?
O4 Eu1 F1 141.11(7) . . ?
F2 Eu1 F1 66.98(6) . . ?
F2 Eu1 F1 100.96(7) 11_565 . ?
O6 Eu1 F1 136.81(7) 9_666 . ?
O6 Eu1 F1 75.33(8) 3_656 . ?
O4 Eu1 F1 141.10(7) . 2_665 ?
F2 Eu1 F1 100.96(7) . 2_665 ?
F2 Eu1 F1 66.97(6) 11_565 2_665 ?
O6 Eu1 F1 75.33(8) 9_666 2_665 ?
O6 Eu1 F1 136.82(7) 3_656 2_665 ?
F1 Eu1 F1 65.13(9) . 2_665 ?
O4 Eu1 O3 121.31(16) . . ?
F2 Eu1 O3 143.64(7) . . ?
F2 Eu1 O3 143.64(7) 11_565 . ?
O6 Eu1 O3 75.56(8) 9_666 . ?
O6 Eu1 O3 75.56(8) 3_656 . ?
F1 Eu1 O3 82.63(11) . . ?
F1 Eu1 O3 82.63(11) 2_665 . ?
O4 Eu1 Eu1 69.01(10) . 10_556 ?
F2 Eu1 Eu1 33.27(5) . 10_556 ?
F2 Eu1 Eu1 33.27(5) 11_565 10_556 ?
O6 Eu1 Eu1 107.67(6) 9_666 10_556 ?
O6 Eu1 Eu1 107.67(6) 3_656 10_556 ?
F1 Eu1 Eu1 88.68(5) . 10_556 ?
F1 Eu1 Eu1 88.68(5) 2_665 10_556 ?
O3 Eu1 Eu1 169.67(12) . 10_556 ?
O4 Eu1 Eu2 107.04(8) . 9_666 ?
F2 Eu1 Eu2 85.18(6) . 9_666 ?
F2 Eu1 Eu2 32.25(4) 11_565 9_666 ?
O6 Eu1 Eu2 69.26(7) 9_666 9_666 ?
O6 Eu1 Eu2 158.91(5) 3_656 9_666 ?
F1 Eu1 Eu2 86.72(6) . 9_666 ?
F1 Eu1 Eu2 35.27(5) 2_665 9_666 ?
O3 Eu1 Eu2 113.53(8) . 9_666 ?
Eu1 Eu1 Eu2 60.147(19) 10_556 9_666 ?
O4 Eu1 Eu2 107.04(8) . . ?
F2 Eu1 Eu2 32.25(4) . . ?
F2 Eu1 Eu2 85.18(6) 11_565 . ?
O6 Eu1 Eu2 158.91(5) 9_666 . ?
O6 Eu1 Eu2 69.26(7) 3_656 . ?
F1 Eu1 Eu2 35.28(5) . . ?
F1 Eu1 Eu2 86.72(6) 2_665 . ?
O3 Eu1 Eu2 113.53(8) . . ?
Eu1 Eu1 Eu2 60.147(19) 10_556 . ?
Eu2 Eu1 Eu2 89.70(5) 9_666 . ?
O4 Eu1 Eu1 159.01(10) . 2_665 ?
F2 Eu1 Eu1 84.47(5) . 2_665 ?
F2 Eu1 Eu1 84.47(5) 11_565 2_665 ?
O6 Eu1 Eu1 105.91(6) 9_666 2_665 ?
O6 Eu1 Eu1 105.91(6) 3_656 2_665 ?
F1 Eu1 Eu1 32.60(5) . 2_665 ?
F1 Eu1 Eu1 32.60(5) 2_665 2_665 ?
O3 Eu1 Eu1 79.67(12) . 2_665 ?
Eu1 Eu1 Eu1 90.0 10_556 2_665 ?
Eu2 Eu1 Eu1 59.68(2) 9_666 2_665 ?
Eu2 Eu1 Eu1 59.68(2) . 2_665 ?
F2 Eu2 F2 98.75(11) 3_656 . ?
F2 Eu2 O5 139.37(6) 3_656 3_656 ?
F2 Eu2 O5 76.51(8) . 3_656 ?
F2 Eu2 O5 139.37(6) 3_656 12_655 ?
F2 Eu2 O5 76.51(8) . 12_655 ?
O5 Eu2 O5 79.62(13) 3_656 12_655 ?
F2 Eu2 O5 76.51(8) 3_656 10_556 ?
F2 Eu2 O5 139.37(6) . 10_556 ?
O5 Eu2 O5 81.63(13) 3_656 10_556 ?
O5 Eu2 O5 132.39(11) 12_655 10_556 ?
F2 Eu2 O5 76.51(8) 3_656 . ?
F2 Eu2 O5 139.37(6) . . ?
O5 Eu2 O5 132.39(11) 3_656 . ?
O5 Eu2 O5 81.63(13) 12_655 . ?
O5 Eu2 O5 79.61(13) 10_556 . ?
F2 Eu2 F1 66.18(4) 3_656 10_556 ?
F2 Eu2 F1 66.18(4) . 10_556 ?
O5 Eu2 F1 138.81(7) 3_656 10_556 ?
O5 Eu2 F1 75.42(7) 12_655 10_556 ?
O5 Eu2 F1 138.81(7) 10_556 10_556 ?
O5 Eu2 F1 75.42(7) . 10_556 ?
F2 Eu2 F1 66.18(4) 3_656 . ?
F2 Eu2 F1 66.18(4) . . ?
O5 Eu2 F1 75.42(7) 3_656 . ?
O5 Eu2 F1 138.81(7) 12_655 . ?
O5 Eu2 F1 75.42(7) 10_556 . ?
O5 Eu2 F1 138.81(7) . . ?
F1 Eu2 F1 103.32(10) 10_556 . ?
F2 Eu2 Eu1 85.64(6) 3_656 . ?
F2 Eu2 Eu1 32.61(3) . . ?
O5 Eu2 Eu1 68.66(7) 3_656 . ?
O5 Eu2 Eu1 105.87(7) 12_655 . ?
O5 Eu2 Eu1 107.21(7) 10_556 . ?
O5 Eu2 Eu1 158.95(5) . . ?
F1 Eu2 Eu1 87.30(6) 10_556 . ?
F1 Eu2 Eu1 34.11(3) . . ?
F2 Eu2 Eu1 32.61(3) 3_656 2_665 ?
F2 Eu2 Eu1 85.64(6) . 2_665 ?
O5 Eu2 Eu1 107.21(7) 3_656 2_665 ?
O5 Eu2 Eu1 158.95(5) 12_655 2_665 ?
O5 Eu2 Eu1 68.66(7) 10_556 2_665 ?
O5 Eu2 Eu1 105.87(7) . 2_665 ?
F1 Eu2 Eu1 87.30(6) 10_556 2_665 ?
F1 Eu2 Eu1 34.11(3) . 2_665 ?
Eu1 Eu2 Eu1 60.63(4) . 2_665 ?
F2 Eu2 Eu1 85.64(6) 3_656 10_556 ?
F2 Eu2 Eu1 32.61(3) . 10_556 ?
O5 Eu2 Eu1 105.87(7) 3_656 10_556 ?
O5 Eu2 Eu1 68.66(7) 12_655 10_556 ?
O5 Eu2 Eu1 158.95(5) 10_556 10_556 ?
O5 Eu2 Eu1 107.21(7) . 10_556 ?
F1 Eu2 Eu1 34.11(3) 10_556 10_556 ?
F1 Eu2 Eu1 87.30(6) . 10_556 ?
Eu1 Eu2 Eu1 59.70(4) . 10_556 ?
Eu1 Eu2 Eu1 90.30(5) 2_665 10_556 ?
F2 Eu2 Eu1 32.61(3) 3_656 9_666 ?
F2 Eu2 Eu1 85.64(6) . 9_666 ?
O5 Eu2 Eu1 158.95(5) 3_656 9_666 ?
O5 Eu2 Eu1 107.21(7) 12_655 9_666 ?
O5 Eu2 Eu1 105.87(7) 10_556 9_666 ?
O5 Eu2 Eu1 68.66(7) . 9_666 ?
F1 Eu2 Eu1 34.11(3) 10_556 9_666 ?
F1 Eu2 Eu1 87.30(6) . 9_666 ?
Eu1 Eu2 Eu1 90.30(5) . 9_666 ?
Eu1 Eu2 Eu1 59.71(4) 2_665 9_666 ?
Eu1 Eu2 Eu1 60.63(4) 10_556 9_666 ?
Eu1 F1 Eu1 114.80(9) 2_665 . ?
Eu1 F1 Eu2 110.61(6) 2_665 . ?
Eu1 F1 Eu2 110.61(6) . . ?
Eu2 F2 Eu1 115.13(5) . . ?
Eu2 F2 Eu1 115.13(5) . 10_556 ?
Eu1 F2 Eu1 113.47(9) . 10_556 ?
C15 O4 Eu1 136.8(4) . . ?
C1 O5 Eu2 138.70(19) . . ?
C1 O6 Eu1 136.8(2) . 9_666 ?
O5 C1 O6 126.3(3) . . ?
O5 C1 C2 117.7(3) . . ?
O6 C1 C2 116.0(3) . . ?
C7 C2 C3 120.5(3) . . ?
C7 C2 C1 120.3(3) . . ?
C3 C2 C1 119.1(3) . . ?
C4 C3 C2 120.0(4) . . ?
C3 C4 C5 119.6(4) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 C8 121.3(4) . . ?
C4 C5 C8 119.3(4) . . ?
C5 C6 C7 120.8(4) . . ?
C2 C7 C6 119.6(3) . . ?
C9 C8 C10 118.5(3) . . ?
C9 C8 C5 121.8(3) . . ?
C10 C8 C5 119.7(3) . . ?
C8 C9 C8 121.7(4) 6 . ?
C11 C10 C8 121.4(3) . . ?
C10 C11 C10 118.6(5) . 6 ?
C10 C11 C12 120.7(2) . . ?
C10 C11 C12 120.7(2) 6 . ?
C13 C12 C13 120.9(7) . 6 ?
C13 C12 C11 119.5(3) . . ?
C13 C12 C11 119.5(3) 6 . ?
C12 C13 C13 119.5(3) . 10 ?
C12 C13 C14 124.5(8) . . ?
C13 C13 C14 115.9(7) 10 . ?
O4 C15 O4 128.4(6) . 10_556 ?
O4 C15 C16 115.8(3) . . ?
O4 C15 C16 115.8(3) 10_556 . ?
C17 C16 C17 121.9(8) . 10_556 ?
C17 C16 C15 119.1(4) . . ?
C17 C16 C15 119.1(4) 10_556 . ?
C16 C17 C18 118.0(8) . . ?
C19 C18 C17 121.9(8) . . ?
C18 C19 C18 118.4(9) . 10_556 ?
C18 C19 C20 120.8(5) . . ?
C18 C19 C20 120.8(5) 10_556 . ?
C21 C20 C21 118.7(13) . 11_565 ?
C21 C20 C19 120.6(7) . . ?
C21 C20 C19 120.6(7) 11_565 . ?
C21 C21 C20 120.6(7) 3_756 . ?
C21 C21 C22 103.7(8) 3_756 . ?
C20 C21 C22 135.7(12) . . ?

_refine_diff_density_max         1.693
_refine_diff_density_min         -2.193
_refine_diff_density_rms         0.110



# start Validation Reply Form
_vrf_PLAT351_z_sq                
; 
PROBLEM: Long   C-H (X0.96,N1.08A)  C22      - H22A_d   .       1.42 Ang.
RESPONSE: We carefully checked the bond length between C22 and 
adjacent hydrogen atoms, which conforms to the length of the ideal model.
;
# END Validation Reply Form
####################################################################### 
# 
# 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_z_sq_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2308008'
loop_
_audit_author_name
_audit_author_address
'Jian Zhang'
;Lawrence Berkeley National Lab
United States of America
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-26 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            'C132 H86 Eu6 F8 O24'
_chemical_formula_weight         3119.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 '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'
O O 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu 0.0064 3.9440 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_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'
'-x, y, -z'
'x, -y, -z'
'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+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                   23.57(2)
_cell_length_b                   34.24(3)
_cell_length_c                   20.209(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16315(24)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1913
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      10.47

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colouless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.635
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.236
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            215366
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.772
_diffrn_reflns_theta_max         31.878
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13796
_reflns_number_gt                9539
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1459P)²+15.7748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         13796
_refine_ls_number_parameters     250
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2265
_refine_ls_wR_factor_gt          0.2023
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.004
_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 0.500000 0.58183(2) 0.500000 0.05130(11) Uani 1 4 d S T P . .
Eu2 Eu 0.58370(2) 0.500000 0.59798(2) 0.05895(11) Uani 1 2 d S T P . .
F1 F 0.500000 0.46259(8) 0.59473(14) 0.0552(7) Uani 1 2 d S T P . .
O2 O 0.5648(4) 0.500000 0.7154(3) 0.130(2) Uani 1 2 d S TU P . .
F2 F 0.57461(12) 0.46275(8) 0.500000 0.0551(7) Uani 1 2 d S T P . .
O5 O 0.56511(16) 0.60838(9) 0.57483(18) 0.0784(9) Uani 1 1 d . . . . .
O6 O 0.61262(17) 0.56294(10) 0.6327(2) 0.0904(11) Uani 1 1 d . . . . .
O7 O 0.6765(2) 0.500000 0.5590(4) 0.111(2) Uani 1 2 d S T P . .
C1 C 0.6008(3) 0.59803(15) 0.6167(3) 0.0825(14) Uani 1 1 d . . . . .
C2 C 0.6350(3) 0.62944(14) 0.6510(3) 0.0869(16) Uani 1 1 d . . . . .
C3 C 0.6659(3) 0.62076(18) 0.7063(3) 0.104(2) Uani 1 1 d . . . . .
H3A H 0.667827 0.595140 0.721436 0.125 Uiso 1 1 calc R U . . .
C4 C 0.6945(3) 0.65012(19) 0.7400(3) 0.113(3) Uani 1 1 d . . . . .
H4A H 0.714240 0.644206 0.778547 0.136 Uiso 1 1 calc R U . . .
C5 C 0.6940(3) 0.68771(19) 0.7168(3) 0.112(3) Uani 1 1 d . . . . .
C6 C 0.6622(3) 0.69630(16) 0.6607(3) 0.107(2) Uani 1 1 d . . . . .
H6A H 0.660425 0.721829 0.645179 0.128 Uiso 1 1 calc R U . . .
C7 C 0.6332(3) 0.66709(16) 0.6281(3) 0.0966(18) Uani 1 1 d . . . . .
H7A H 0.612336 0.672987 0.590386 0.116 Uiso 1 1 calc R U . . .
C8 C 0.7231(4) 0.7196(2) 0.7535(2) 0.121(3) Uani 1 1 d . . . . .
C9 C 0.7223(4) 0.7210(2) 0.8225(3) 0.146(4) Uani 1 1 d . . . . .
H9A H 0.702646 0.701801 0.845738 0.175 Uiso 1 1 calc R U . . .
C10 C 0.750000 0.750000 0.8571(3) 0.154(6) Uani 1 2 d DS T P A .
C11 C 0.750000 0.750000 0.7197(3) 0.141(5) Uani 1 2 d S T P . .
H11A H 0.750000 0.750000 0.673688 0.170 Uiso 1 2 calc R U P . .
C12 C 0.750000 0.750000 0.9302(3) 0.142(5) Uani 1 2 d DS TU P . .
C13 C 0.7311(6) 0.7822(2) 0.9642(4) 0.154(8) Uani 0.668(14) 1 d D . P A 1
C14 C 0.710(2) 0.8180(8) 0.9279(12) 0.29(4) Uani 0.334(7) 1 d D . P A 1
H14A H 0.696225 0.837897 0.957517 0.436 Uiso 0.334(7) 1 d R U P A 1
H14B H 0.742674 0.827237 0.905026 0.436 Uiso 0.334(7) 1 d R U P A 1
H14C H 0.680435 0.811967 0.896295 0.436 Uiso 0.334(7) 1 d R U P A 1
C15 C 0.7003(5) 0.7479(6) 0.9662(7) 0.148(6) Uani 0.332(14) 1 d D U P A 2
C16 C 0.6442(8) 0.7443(14) 0.9291(16) 0.156(9) Uani 0.166(7) 1 d D U P A 2
H16A H 0.613207 0.743590 0.959998 0.234 Uiso 0.166(7) 1 d R U P A 2
H16B H 0.640957 0.767161 0.901898 0.234 Uiso 0.166(7) 1 d R U P A 2
H16C H 0.643067 0.721399 0.901758 0.234 Uiso 0.166(7) 1 d R U P A 2
C17 C 0.6981(9) 0.500000 0.500000 0.193(6) Uani 1 4 d S TU P . .
C18 C 0.7617(7) 0.500000 0.500000 0.225(6) Uani 1 4 d DS TU P . .
C19 C 0.7902(4) 0.500000 0.5599(6) 0.259(6) Uani 1 2 d DS TU P . .
H19A H 0.770300 0.500000 0.599648 0.311 Uiso 1 2 calc R U P . .
C20 C 0.8481(4) 0.500000 0.5597(7) 0.287(6) Uani 1 2 d DS TU P . .
H20A H 0.867775 0.500000 0.599651 0.345 Uiso 1 2 calc R U P . .
C21 C 0.8783(7) 0.500000 0.500000 0.307(7) Uani 1 4 d DS TU P . .
C22 C 0.9414(9) 0.500000 0.500000 0.324(8) Uani 1 4 d DS TU P . .
C23 C 0.9747(8) 0.5326(5) 0.500000 0.334(9) Uani 0.5 2 d DS TU P . .
C24 C 0.9536(11) 0.5744(5) 0.500000 0.385(11) Uani 1 2 d DS TU P . .
C25 C 0.500000 0.500000 0.7535(10) 0.216(5) Uani 1 4 d DS TU P . .
C26 C 0.500000 0.500000 0.8284(11) 0.254(6) Uani 1 4 d DS TU P . .
C27 C 0.5531(6) 0.500000 0.8601(8) 0.287(6) Uani 1 2 d DS TU P . .
H27A H 0.594122 0.500000 0.841364 0.344 Uiso 1 2 d R U P . .
C28 C 0.5534(6) 0.500000 0.9291(8) 0.302(7) Uani 1 2 d DS TU P . .
H28A H 0.588828 0.500000 0.952554 0.362 Uiso 1 2 d R U P . .
C29 C 0.500000 0.500000 0.9595(12) 0.311(8) Uani 1 4 d DS TU P . .
H13A H 0.715490 0.804740 0.933148 0.373 Uiso 0.25 1 d R U P B -1
H15A H 0.664390 0.748220 0.937718 0.373 Uiso 0.25 1 d R U P B -1
H23A H 0.952900 0.557990 0.495388 0.373 Uiso 0.25 1 d R U P B -1
H24A H 0.985047 0.592729 0.499534 0.466 Uiso 0.5 1 d R U P B -1
H24B H 0.931537 0.578079 0.460744 0.466 Uiso 0.5 1 d R U P B -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 F2 2.329(3) 9_666 ?
Eu1 F2 2.329(3) 11_565 ?
Eu1 O5 2.339(3) . ?
Eu1 O5 2.339(3) 3_656 ?
Eu1 O5 2.339(3) 12_655 ?
Eu1 O5 2.339(3) 10_556 ?
Eu1 F1 2.445(3) 9_666 ?
Eu1 F1 2.445(3) 2_665 ?
Eu1 Eu2 3.958(2) . ?
Eu1 Eu2 3.958(2) 9_666 ?
Eu1 Eu2 3.958(2) 2_665 ?
Eu1 Eu2 3.958(2) 10_556 ?
Eu2 O7 2.326(6) . ?
Eu2 F1 2.354(2) . ?
Eu2 F1 2.354(2) 2_665 ?
Eu2 F2 2.365(2) 11_565 ?
Eu2 F2 2.365(2) . ?
Eu2 O6 2.367(4) . ?
Eu2 O6 2.367(4) 11_565 ?
Eu2 O2 2.414(7) . ?
Eu2 Eu2 3.947(3) 2_665 ?
Eu2 Eu2 3.960(3) 10_556 ?
O2 C25 1.711(13) . ?
O5 C1 1.246(7) . ?
O6 C1 1.275(7) . ?
O7 C17 1.295(10) . ?
C1 C2 1.512(6) . ?
C2 C3 1.368(8) . ?
C2 C7 1.370(8) . ?
C3 C4 1.389(7) . ?
C4 C5 1.369(9) . ?
C5 C6 1.391(9) . ?
C5 C8 1.488(6) . ?
C6 C7 1.379(6) . ?
C8 C11 1.396(6) . ?
C8 C9 1.396(7) . ?
C9 C10 1.380(6) . ?
C10 C12 1.475(9) . ?
C12 C13 1.375(8) . ?
C12 C13 1.375(8) 6_665 ?
C12 C15 1.382(9) 6_665 ?
C12 C15 1.382(9) . ?
C13 C13 1.446(16) 10_557 ?
C13 C14 1.517(9) . ?
C15 C15 1.37(3) 10_557 ?
C15 C16 1.525(10) . ?
C17 C18 1.50(3) . ?
C18 C19 1.386(9) 10_556 ?
C18 C19 1.386(9) . ?
C19 C20 1.365(9) . ?
C20 C21 1.401(9) . ?
C21 C22 1.49(2) . ?
C22 C23 1.364(9) . ?
C22 C23 1.364(9) 11_565 ?
C23 C23 1.19(4) 3_756 ?
C23 C24 1.514(10) . ?
C25 C26 1.513(16) . ?
C26 C27 1.406(9) 2_665 ?
C26 C27 1.406(9) . ?
C27 C28 1.393(9) . ?
C28 C29 1.402(10) . ?
C29 C29 1.64(5) 9_667 ?

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
F2 Eu1 F2 98.09(16) 9_666 11_565 ?
F2 Eu1 O5 138.63(10) 9_666 . ?
F2 Eu1 O5 76.07(12) 11_565 . ?
F2 Eu1 O5 76.06(12) 9_666 3_656 ?
F2 Eu1 O5 138.63(10) 11_565 3_656 ?
O5 Eu1 O5 134.24(18) . 3_656 ?
F2 Eu1 O5 76.06(12) 9_666 12_655 ?
F2 Eu1 O5 138.63(10) 11_565 12_655 ?
O5 Eu1 O5 82.0(2) . 12_655 ?
O5 Eu1 O5 80.6(2) 3_656 12_655 ?
F2 Eu1 O5 138.63(10) 9_666 10_556 ?
F2 Eu1 O5 76.06(12) 11_565 10_556 ?
O5 Eu1 O5 80.6(2) . 10_556 ?
O5 Eu1 O5 82.0(2) 3_656 10_556 ?
O5 Eu1 O5 134.24(18) 12_655 10_556 ?
F2 Eu1 F1 65.94(6) 9_666 9_666 ?
F2 Eu1 F1 65.94(6) 11_565 9_666 ?
O5 Eu1 F1 138.43(10) . 9_666 ?
O5 Eu1 F1 74.67(11) 3_656 9_666 ?
O5 Eu1 F1 138.43(10) 12_655 9_666 ?
O5 Eu1 F1 74.67(11) 10_556 9_666 ?
F2 Eu1 F1 65.94(6) 9_666 2_665 ?
F2 Eu1 F1 65.94(6) 11_565 2_665 ?
O5 Eu1 F1 74.67(11) . 2_665 ?
O5 Eu1 F1 138.43(10) 3_656 2_665 ?
O5 Eu1 F1 74.67(11) 12_655 2_665 ?
O5 Eu1 F1 138.43(10) 10_556 2_665 ?
F1 Eu1 F1 103.06(15) 9_666 2_665 ?
F2 Eu1 Eu2 84.98(9) 9_666 . ?
F2 Eu1 Eu2 32.80(4) 11_565 . ?
O5 Eu1 Eu2 67.95(10) . . ?
O5 Eu1 Eu2 157.81(9) 3_656 . ?
O5 Eu1 Eu2 106.20(10) 12_655 . ?
O5 Eu1 Eu2 105.76(11) 10_556 . ?
F1 Eu1 Eu2 87.21(8) 9_666 . ?
F1 Eu1 Eu2 33.69(4) 2_665 . ?
F2 Eu1 Eu2 32.80(4) 9_666 9_666 ?
F2 Eu1 Eu2 84.98(9) 11_565 9_666 ?
O5 Eu1 Eu2 157.81(9) . 9_666 ?
O5 Eu1 Eu2 67.95(10) 3_656 9_666 ?
O5 Eu1 Eu2 105.76(11) 12_655 9_666 ?
O5 Eu1 Eu2 106.20(10) 10_556 9_666 ?
F1 Eu1 Eu2 33.69(4) 9_666 9_666 ?
F1 Eu1 Eu2 87.21(8) 2_665 9_666 ?
Eu2 Eu1 Eu2 89.86(6) . 9_666 ?
F2 Eu1 Eu2 32.80(4) 9_666 2_665 ?
F2 Eu1 Eu2 84.98(9) 11_565 2_665 ?
O5 Eu1 Eu2 106.20(10) . 2_665 ?
O5 Eu1 Eu2 105.76(11) 3_656 2_665 ?
O5 Eu1 Eu2 67.95(10) 12_655 2_665 ?
O5 Eu1 Eu2 157.81(9) 10_556 2_665 ?
F1 Eu1 Eu2 87.21(8) 9_666 2_665 ?
F1 Eu1 Eu2 33.69(4) 2_665 2_665 ?
Eu2 Eu1 Eu2 59.80(5) . 2_665 ?
Eu2 Eu1 Eu2 60.04(5) 9_666 2_665 ?
F2 Eu1 Eu2 84.98(9) 9_666 10_556 ?
F2 Eu1 Eu2 32.80(4) 11_565 10_556 ?
O5 Eu1 Eu2 105.76(11) . 10_556 ?
O5 Eu1 Eu2 106.20(10) 3_656 10_556 ?
O5 Eu1 Eu2 157.81(9) 12_655 10_556 ?
O5 Eu1 Eu2 67.95(10) 10_556 10_556 ?
F1 Eu1 Eu2 33.69(4) 9_666 10_556 ?
F1 Eu1 Eu2 87.21(8) 2_665 10_556 ?
Eu2 Eu1 Eu2 60.04(5) . 10_556 ?
Eu2 Eu1 Eu2 59.80(5) 9_666 10_556 ?
Eu2 Eu1 Eu2 89.86(6) 2_665 10_556 ?
O7 Eu2 F1 141.20(12) . . ?
O7 Eu2 F1 141.20(12) . 2_665 ?
F1 Eu2 F1 65.96(13) . 2_665 ?
O7 Eu2 F2 78.55(18) . 11_565 ?
F1 Eu2 F2 101.20(10) . 11_565 ?
F1 Eu2 F2 66.86(10) 2_665 11_565 ?
O7 Eu2 F2 78.55(18) . . ?
F1 Eu2 F2 66.86(10) . . ?
F1 Eu2 F2 101.20(10) 2_665 . ?
F2 Eu2 F2 65.28(13) 11_565 . ?
O7 Eu2 O6 80.18(14) . . ?
F1 Eu2 O6 138.19(13) . . ?
F1 Eu2 O6 75.77(13) 2_665 . ?
F2 Eu2 O6 77.48(12) 11_565 . ?
F2 Eu2 O6 139.95(12) . . ?
O7 Eu2 O6 80.18(14) . 11_565 ?
F1 Eu2 O6 75.77(13) . 11_565 ?
F1 Eu2 O6 138.20(13) 2_665 11_565 ?
F2 Eu2 O6 139.94(12) 11_565 11_565 ?
F2 Eu2 O6 77.48(12) . 11_565 ?
O6 Eu2 O6 131.17(19) . 11_565 ?
O7 Eu2 O2 120.4(3) . . ?
F1 Eu2 O2 82.7(2) . . ?
F1 Eu2 O2 82.7(2) 2_665 . ?
F2 Eu2 O2 143.72(12) 11_565 . ?
F2 Eu2 O2 143.71(12) . . ?
O6 Eu2 O2 76.22(14) . . ?
O6 Eu2 O2 76.22(14) 11_565 . ?
O7 Eu2 Eu2 160.2(2) . 2_665 ?
F1 Eu2 Eu2 33.03(7) . 2_665 ?
F1 Eu2 Eu2 33.03(7) 2_665 2_665 ?
F2 Eu2 Eu2 84.80(7) 11_565 2_665 ?
F2 Eu2 Eu2 84.80(7) . 2_665 ?
O6 Eu2 Eu2 106.74(11) . 2_665 ?
O6 Eu2 Eu2 106.74(11) 11_565 2_665 ?
O2 Eu2 Eu2 79.4(2) . 2_665 ?
O7 Eu2 Eu1 107.42(14) . . ?
F1 Eu2 Eu1 87.33(8) . . ?
F1 Eu2 Eu1 35.18(7) 2_665 . ?
F2 Eu2 Eu1 32.24(7) 11_565 . ?
F2 Eu2 Eu1 85.29(8) . . ?
O6 Eu2 Eu1 69.35(10) . . ?
O6 Eu2 Eu1 159.48(9) 11_565 . ?
O2 Eu2 Eu1 113.56(15) . . ?
Eu2 Eu2 Eu1 60.10(3) 2_665 . ?
O7 Eu2 Eu1 107.42(14) . 9_666 ?
F1 Eu2 Eu1 35.19(7) . 9_666 ?
F1 Eu2 Eu1 87.33(8) 2_665 9_666 ?
F2 Eu2 Eu1 85.29(8) 11_565 9_666 ?
F2 Eu2 Eu1 32.24(7) . 9_666 ?
O6 Eu2 Eu1 159.48(9) . 9_666 ?
O6 Eu2 Eu1 69.34(10) 11_565 9_666 ?
O2 Eu2 Eu1 113.56(15) . 9_666 ?
Eu2 Eu2 Eu1 60.10(3) 2_665 9_666 ?
Eu1 Eu2 Eu1 90.14(6) . 9_666 ?
O7 Eu2 Eu2 70.2(2) . 10_556 ?
F1 Eu2 Eu2 88.40(7) . 10_556 ?
F1 Eu2 Eu2 88.40(7) 2_665 10_556 ?
F2 Eu2 Eu2 33.16(7) 11_565 10_556 ?
F2 Eu2 Eu2 33.16(7) . 10_556 ?
O6 Eu2 Eu2 107.25(10) . 10_556 ?
O6 Eu2 Eu2 107.25(10) 11_565 10_556 ?
O2 Eu2 Eu2 169.4(2) . 10_556 ?
Eu2 Eu2 Eu2 90.0 2_665 10_556 ?
Eu1 Eu2 Eu2 59.98(3) . 10_556 ?
Eu1 Eu2 Eu2 59.98(3) 9_666 10_556 ?
Eu2 F1 Eu2 113.95(13) . 2_665 ?
Eu2 F1 Eu1 111.13(8) . 9_666 ?
Eu2 F1 Eu1 111.13(8) 2_665 9_666 ?
C25 O2 Eu2 127.4(8) . . ?
Eu1 F2 Eu2 114.96(8) 9_666 . ?
Eu1 F2 Eu2 114.96(8) 9_666 10_556 ?
Eu2 F2 Eu2 113.69(13) . 10_556 ?
C1 O5 Eu1 140.6(3) . . ?
C1 O6 Eu2 136.1(3) . . ?
C17 O7 Eu2 132.9(10) . . ?
O5 C1 O6 126.0(4) . . ?
O5 C1 C2 118.0(5) . . ?
O6 C1 C2 116.0(5) . . ?
C3 C2 C7 119.8(4) . . ?
C3 C2 C1 120.3(5) . . ?
C7 C2 C1 119.9(5) . . ?
C2 C3 C4 120.1(6) . . ?
C5 C4 C3 120.6(6) . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 C8 121.1(6) . . ?
C6 C5 C8 119.9(6) . . ?
C7 C6 C5 120.2(5) . . ?
C2 C7 C6 120.4(5) . . ?
C11 C8 C9 118.1(5) . . ?
C11 C8 C5 120.9(5) . . ?
C9 C8 C5 121.0(4) . . ?
C10 C9 C8 121.6(5) . . ?
C9 C10 C9 119.1(6) . 6_665 ?
C9 C10 C12 120.5(3) . . ?
C9 C10 C12 120.5(3) 6_665 . ?
C8 C11 C8 121.5(6) . 6_665 ?
C13 C12 C13 119.9(9) . 6_665 ?
C13 C12 C15 88.2(11) . 6_665 ?
C13 C12 C15 60.2(9) 6_665 6_665 ?
C15 C12 C15 116.4(14) 6_665 . ?
C13 C12 C10 120.1(5) . . ?
C13 C12 C10 120.1(5) 6_665 . ?
C15 C12 C10 121.8(7) 6_665 . ?
C15 C12 C10 121.8(7) . . ?
C12 C13 C13 120.1(5) . 10_557 ?
C12 C13 C14 121.0(11) . . ?
C13 C13 C14 119.0(10) 10_557 . ?
C15 C15 C12 121.8(7) 10_557 . ?
C15 C15 C16 119.4(13) 10_557 . ?
C12 C15 C16 118.7(13) . . ?
O7 C17 O7 133.9(18) . 10_556 ?
O7 C17 C18 113.1(9) . . ?
O7 C17 C18 113.1(9) 10_556 . ?
C19 C18 C19 121.8(15) 10_556 . ?
C19 C18 C17 119.1(8) 10_556 . ?
C19 C18 C17 119.1(8) . . ?
C20 C19 C18 118.9(12) . . ?
C19 C20 C21 120.7(12) . . ?
C20 C21 C20 119.0(15) . 10_556 ?
C20 C21 C22 120.5(8) . . ?
C20 C21 C22 120.5(8) 10_556 . ?
C23 C22 C23 110(2) . 11_565 ?
C23 C22 C21 125.1(12) . . ?
C23 C22 C21 125.1(12) 11_565 . ?
C23 C23 C22 125.1(12) 3_756 . ?
C23 C23 C24 109.1(11) 3_756 . ?
C22 C23 C24 125.8(16) . . ?
C26 C25 O2 116.8(7) . 2_665 ?
C26 C25 O2 116.8(7) . . ?
O2 C25 O2 126.4(13) 2_665 . ?
C27 C26 C27 125.7(19) 2_665 . ?
C27 C26 C25 117.1(9) 2_665 . ?
C27 C26 C25 117.1(10) . . ?
C28 C27 C26 117.5(14) . . ?
C27 C28 C29 115.7(15) . . ?
C28 C29 C28 128(2) 2_665 . ?
C28 C29 C29 116.0(11) 2_665 9_667 ?
C28 C29 C29 116.0(11) . 9_667 ?

_refine_diff_density_max         1.982
_refine_diff_density_min         -3.240
_refine_diff_density_rms         0.120



####################################################################### 
# 
# 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_z_sq_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2308005'
loop_
_audit_author_name
_audit_author_address
'Jian Zhang'
;Lawrence Berkeley National Lab
United States of America
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-26 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            'C96 H60 Eu6 F8 O24'
_chemical_formula_weight         2661.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 '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'
O O 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu 0.0064 3.9440 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

_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'
'-x, y, -z'
'x, -y, -z'
'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+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                   23.518(3)
_cell_length_b                   34.114(4)
_cell_length_c                   20.351(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16327(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      26.55

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.541
_exptl_crystal_F_000             2556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.229
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110881
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_av_R_equivalents  0.1807
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.078
_diffrn_reflns_theta_max         26.735
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8644
_reflns_number_gt                6175
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.1450P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         8644
_refine_ls_number_parameters     186
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.2205
_refine_ls_wR_factor_gt          0.1864
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 0.500000 0.41840(2) 0.500000 0.04234(18) Uani 1 4 d S T P . .
Eu2 Eu 0.58453(2) 0.500000 0.59760(2) 0.05206(18) Uani 1 2 d S T P . .
F1 F 0.57679(19) 0.46305(12) 0.500000 0.0512(11) Uani 1 2 d S T P . .
F2 F 0.500000 0.46308(12) 0.59085(19) 0.0504(11) Uani 1 2 d S T P . .
O3 O 0.5589(6) 0.500000 0.7104(3) 0.134(4) Uani 1 2 d S T P . .
O5 O 0.6807(4) 0.500000 0.5584(6) 0.134(4) Uani 1 2 d S T P . .
O6 O 0.6118(2) 0.56429(13) 0.6302(2) 0.0794(14) Uani 1 1 d . . . . .
O7 O 0.5649(2) 0.61016(13) 0.5737(2) 0.0658(11) Uani 1 1 d . . . . .
C1 C 0.5998(3) 0.59908(19) 0.6146(3) 0.0642(17) Uani 1 1 d . . . . .
C2 C 0.6330(3) 0.63006(18) 0.6520(3) 0.0688(18) Uani 1 1 d . . . . .
C3 C 0.6623(4) 0.6221(2) 0.7062(3) 0.090(3) Uani 1 1 d . . . . .
H3B H 0.661741 0.596623 0.722471 0.108 Uiso 1 1 calc R U . . .
C4 C 0.6938(4) 0.6504(2) 0.7398(3) 0.089(3) Uani 1 1 d . . . . .
H4B H 0.716230 0.643644 0.775683 0.107 Uiso 1 1 calc R U . . .
C5 C 0.6907(4) 0.6886(2) 0.7183(3) 0.080(2) Uani 1 1 d . . . . .
C6 C 0.6607(4) 0.6974(2) 0.6637(3) 0.096(3) Uani 1 1 d . . . . .
H6A H 0.659777 0.723160 0.648724 0.115 Uiso 1 1 calc R U . . .
C7 C 0.6311(4) 0.6683(2) 0.6294(3) 0.084(2) Uani 1 1 d . . . . .
H7A H 0.610312 0.674620 0.591990 0.101 Uiso 1 1 calc R U . . .
C8 C 0.7203(4) 0.7210(2) 0.7553(3) 0.081(2) Uani 1 1 d . . . . .
C9 C 0.750000 0.750000 0.7210(4) 0.073(3) Uani 1 2 d S T P . .
H9A H 0.749999 0.750000 0.675307 0.088 Uiso 1 2 calc R U P . .
C10 C 0.7220(4) 0.7205(2) 0.8233(3) 0.087(2) Uani 1 1 d . U . . .
H10A H 0.704289 0.700195 0.845899 0.104 Uiso 1 1 calc R U . . .
C11 C 0.750000 0.750000 0.8589(4) 0.086(3) Uani 1 2 d DS TU P A .
C12 C 0.750000 0.750000 0.9310(4) 0.088(3) Uani 1 2 d DS TU P . .
C13 C 0.7707(7) 0.7183(3) 0.9653(5) 0.096(4) Uani 0.576(12) 1 d D U P A 1
C13' C 0.7956(15) 0.6802(6) 0.9387(12) 0.121(7) Uani 0.288(6) 1 d D U P A 1
H13B H 0.806479 0.663609 0.974760 0.181 Uiso 0.288(6) 1 calc R U P A 1
H13C H 0.767689 0.667009 0.912375 0.181 Uiso 0.288(6) 1 calc R U P A 1
H13D H 0.828462 0.685890 0.912361 0.181 Uiso 0.288(6) 1 calc R U P A 1
C14 C 0.8001(5) 0.7499(6) 0.9662(6) 0.096(4) Uani 0.424(12) 1 d D U P A 2
C14' C 0.8609(8) 0.7536(14) 0.9406(17) 0.122(9) Uani 0.212(6) 1 d D U P A 2
H14B H 0.860485 0.753589 0.893389 0.183 Uiso 0.212(6) 1 calc R U P A 2
H14C H 0.877213 0.777679 0.956075 0.183 Uiso 0.212(6) 1 calc R U P A 2
H14D H 0.883112 0.731905 0.956070 0.183 Uiso 0.212(6) 1 calc R U P A 2
H13A H 0.791673 0.695391 0.952261 0.146 Uiso 0.25 1 d R U P A 1
H14A H 0.840114 0.750491 0.954771 0.146 Uiso 0.25 1 d R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O7 2.351(4) 9_666 ?
Eu1 O7 2.351(4) 11_565 ?
Eu1 O7 2.351(4) 2_665 ?
Eu1 O7 2.351(4) 4_566 ?
Eu1 F1 2.362(4) 3_656 ?
Eu1 F1 2.362(4) . ?
Eu1 F2 2.396(4) . ?
Eu1 F2 2.396(4) 10_556 ?
Eu1 Eu2 3.9553(5) 10_556 ?
Eu1 Eu2 3.9553(5) 2_665 ?
Eu1 Eu2 3.9553(5) 9_666 ?
Eu1 Eu2 3.9554(5) . ?
Eu2 F2 2.357(2) 2_665 ?
Eu2 F2 2.357(2) . ?
Eu2 F1 2.359(2) . ?
Eu2 F1 2.360(2) 11_565 ?
Eu2 O3 2.373(8) . ?
Eu2 O6 2.380(4) 11_565 ?
Eu2 O6 2.380(4) . ?
Eu2 O5 2.398(10) . ?
Eu2 Eu2 3.9724(8) 10_556 ?
Eu2 Eu2 3.9758(10) 2_665 ?
O6 C1 1.261(8) . ?
O7 C1 1.228(8) . ?
C1 C2 1.520(8) . ?
C2 C3 1.327(9) . ?
C2 C7 1.385(9) . ?
C3 C4 1.396(9) . ?
C3 H3B 0.9300 . ?
C4 C5 1.377(10) . ?
C4 H4B 0.9300 . ?
C5 C6 1.350(10) . ?
C5 C8 1.508(8) . ?
C6 C7 1.400(9) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C10 1.386(8) . ?
C8 C9 1.396(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.403(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.467(11) . ?
C12 C13 1.376(8) 6_665 ?
C12 C13 1.376(8) . ?
C12 C14 1.379(9) . ?
C12 C14 1.379(9) 6_665 ?
C13 C13 1.414(19) 10_557 ?
C13 C13' 1.525(10) . ?
C13 H13A 0.9606 . ?
C13' H13B 0.9600 . ?
C13' H13C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13A 0.5952 . ?
C14 C14 1.37(3) 10_557 ?
C14 C14' 1.527(10) . ?
C14' H14B 0.9600 . ?
C14' H14C 0.9600 . ?
C14' H14D 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
O7 Eu1 O7 131.0(2) 9_666 11_565 ?
O7 Eu1 O7 79.3(2) 9_666 2_665 ?
O7 Eu1 O7 80.9(2) 11_565 2_665 ?
O7 Eu1 O7 80.9(2) 9_666 4_566 ?
O7 Eu1 O7 79.3(2) 11_565 4_566 ?
O7 Eu1 O7 131.0(2) 2_665 4_566 ?
O7 Eu1 F1 76.76(15) 9_666 3_656 ?
O7 Eu1 F1 139.76(11) 11_565 3_656 ?
O7 Eu1 F1 76.76(15) 2_665 3_656 ?
O7 Eu1 F1 139.76(11) 4_566 3_656 ?
O7 Eu1 F1 139.76(11) 9_666 . ?
O7 Eu1 F1 76.77(15) 11_565 . ?
O7 Eu1 F1 139.76(11) 2_665 . ?
O7 Eu1 F1 76.77(15) 4_566 . ?
F1 Eu1 F1 99.7(2) 3_656 . ?
O7 Eu1 F2 139.10(12) 9_666 . ?
O7 Eu1 F2 76.78(13) 11_565 . ?
O7 Eu1 F2 76.78(13) 2_665 . ?
O7 Eu1 F2 139.10(12) 4_566 . ?
F1 Eu1 F2 65.79(8) 3_656 . ?
F1 Eu1 F2 65.79(8) . . ?
O7 Eu1 F2 76.79(13) 9_666 10_556 ?
O7 Eu1 F2 139.10(12) 11_565 10_556 ?
O7 Eu1 F2 139.10(12) 2_665 10_556 ?
O7 Eu1 F2 76.79(13) 4_566 10_556 ?
F1 Eu1 F2 65.79(8) 3_656 10_556 ?
F1 Eu1 F2 65.79(8) . 10_556 ?
F2 Eu1 F2 101.0(2) . 10_556 ?
O7 Eu1 Eu2 107.31(11) 9_666 10_556 ?
O7 Eu1 Eu2 106.61(12) 11_565 10_556 ?
O7 Eu1 Eu2 159.75(12) 2_665 10_556 ?
O7 Eu1 Eu2 69.22(11) 4_566 10_556 ?
F1 Eu1 Eu2 86.02(10) 3_656 10_556 ?
F1 Eu1 Eu2 33.08(4) . 10_556 ?
F2 Eu1 Eu2 86.55(9) . 10_556 ?
F2 Eu1 Eu2 33.37(4) 10_556 10_556 ?
O7 Eu1 Eu2 106.61(12) 9_666 2_665 ?
O7 Eu1 Eu2 107.31(11) 11_565 2_665 ?
O7 Eu1 Eu2 69.22(11) 2_665 2_665 ?
O7 Eu1 Eu2 159.75(12) 4_566 2_665 ?
F1 Eu1 Eu2 33.08(4) 3_656 2_665 ?
F1 Eu1 Eu2 86.02(10) . 2_665 ?
F2 Eu1 Eu2 33.37(4) . 2_665 ?
F2 Eu1 Eu2 86.55(9) 10_556 2_665 ?
Eu2 Eu1 Eu2 90.544(14) 10_556 2_665 ?
O7 Eu1 Eu2 69.22(11) 9_666 9_666 ?
O7 Eu1 Eu2 159.75(12) 11_565 9_666 ?
O7 Eu1 Eu2 106.61(12) 2_665 9_666 ?
O7 Eu1 Eu2 107.31(11) 4_566 9_666 ?
F1 Eu1 Eu2 33.08(4) 3_656 9_666 ?
F1 Eu1 Eu2 86.02(10) . 9_666 ?
F2 Eu1 Eu2 86.55(9) . 9_666 ?
F2 Eu1 Eu2 33.37(4) 10_556 9_666 ?
Eu2 Eu1 Eu2 60.342(15) 10_556 9_666 ?
Eu2 Eu1 Eu2 60.285(14) 2_665 9_666 ?
O7 Eu1 Eu2 159.76(12) 9_666 . ?
O7 Eu1 Eu2 69.22(11) 11_565 . ?
O7 Eu1 Eu2 107.31(11) 2_665 . ?
O7 Eu1 Eu2 106.61(12) 4_566 . ?
F1 Eu1 Eu2 86.02(10) 3_656 . ?
F1 Eu1 Eu2 33.08(4) . . ?
F2 Eu1 Eu2 33.37(4) . . ?
F2 Eu1 Eu2 86.55(9) 10_556 . ?
Eu2 Eu1 Eu2 60.285(13) 10_556 . ?
Eu2 Eu1 Eu2 60.342(15) 2_665 . ?
Eu2 Eu1 Eu2 90.544(14) 9_666 . ?
F2 Eu2 F2 64.59(17) 2_665 . ?
F2 Eu2 F1 99.86(15) 2_665 . ?
F2 Eu2 F1 66.45(13) . . ?
F2 Eu2 F1 66.45(13) 2_665 11_565 ?
F2 Eu2 F1 99.87(15) . 11_565 ?
F1 Eu2 F1 64.59(18) . 11_565 ?
F2 Eu2 O3 80.9(3) 2_665 . ?
F2 Eu2 O3 80.9(3) . . ?
F1 Eu2 O3 142.60(17) . . ?
F1 Eu2 O3 142.60(17) 11_565 . ?
F2 Eu2 O6 137.40(16) 2_665 11_565 ?
F2 Eu2 O6 75.60(16) . 11_565 ?
F1 Eu2 O6 76.31(14) . 11_565 ?
F1 Eu2 O6 138.43(15) 11_565 11_565 ?
O3 Eu2 O6 78.39(16) . 11_565 ?
F2 Eu2 O6 75.60(16) 2_665 . ?
F2 Eu2 O6 137.40(16) . . ?
F1 Eu2 O6 138.42(15) . . ?
F1 Eu2 O6 76.31(14) 11_565 . ?
O3 Eu2 O6 78.39(16) . . ?
O6 Eu2 O6 134.3(2) 11_565 . ?
F2 Eu2 O5 140.89(17) 2_665 . ?
F2 Eu2 O5 140.89(17) . . ?
F1 Eu2 O5 78.0(3) . . ?
F1 Eu2 O5 78.1(3) 11_565 . ?
O3 Eu2 O5 124.2(4) . . ?
O6 Eu2 O5 80.70(17) 11_565 . ?
O6 Eu2 O5 80.70(17) . . ?
F2 Eu2 Eu1 85.58(9) 2_665 . ?
F2 Eu2 Eu1 33.99(9) . . ?
F1 Eu2 Eu1 33.13(10) . . ?
F1 Eu2 Eu1 85.10(10) 11_565 . ?
O3 Eu2 Eu1 111.0(2) . . ?
O6 Eu2 Eu1 68.11(12) 11_565 . ?
O6 Eu2 Eu1 157.56(12) . . ?
O5 Eu2 Eu1 107.88(18) . . ?
F2 Eu2 Eu1 33.99(9) 2_665 9_666 ?
F2 Eu2 Eu1 85.58(9) . 9_666 ?
F1 Eu2 Eu1 85.10(10) . 9_666 ?
F1 Eu2 Eu1 33.13(10) 11_565 9_666 ?
O3 Eu2 Eu1 111.0(2) . 9_666 ?
O6 Eu2 Eu1 157.56(12) 11_565 9_666 ?
O6 Eu2 Eu1 68.11(12) . 9_666 ?
O5 Eu2 Eu1 107.88(18) . 9_666 ?
Eu1 Eu2 Eu1 89.455(14) . 9_666 ?
F2 Eu2 Eu2 86.66(9) 2_665 10_556 ?
F2 Eu2 Eu2 86.66(9) . 10_556 ?
F1 Eu2 Eu2 32.67(9) . 10_556 ?
F1 Eu2 Eu2 32.67(9) 11_565 10_556 ?
O3 Eu2 Eu2 165.3(3) . 10_556 ?
O6 Eu2 Eu2 106.20(12) 11_565 10_556 ?
O6 Eu2 Eu2 106.20(12) . 10_556 ?
O5 Eu2 Eu2 70.6(3) . 10_556 ?
Eu1 Eu2 Eu2 59.857(7) . 10_556 ?
Eu1 Eu2 Eu2 59.857(7) 9_666 10_556 ?
F2 Eu2 Eu2 32.51(8) 2_665 2_665 ?
F2 Eu2 Eu2 32.51(8) . 2_665 ?
F1 Eu2 Eu2 85.58(11) . 2_665 ?
F1 Eu2 Eu2 85.58(11) 11_565 2_665 ?
O3 Eu2 Eu2 75.3(3) . 2_665 ?
O6 Eu2 Eu2 105.65(14) 11_565 2_665 ?
O6 Eu2 Eu2 105.65(14) . 2_665 ?
O5 Eu2 Eu2 160.6(3) . 2_665 ?
Eu1 Eu2 Eu2 59.828(7) . 2_665 ?
Eu1 Eu2 Eu2 59.828(8) 9_666 2_665 ?
Eu2 Eu2 Eu2 90.0 10_556 2_665 ?
Eu2 F1 Eu2 114.66(17) 10_556 . ?
Eu2 F1 Eu1 113.79(12) 10_556 . ?
Eu2 F1 Eu1 113.79(12) . . ?
Eu2 F2 Eu2 114.98(17) 2_665 . ?
Eu2 F2 Eu1 112.63(10) 2_665 . ?
Eu2 F2 Eu1 112.63(10) . . ?
C1 O6 Eu2 137.4(4) . . ?
C1 O7 Eu1 137.6(4) . 9_666 ?
O7 C1 O6 127.6(6) . . ?
O7 C1 C2 118.0(6) . . ?
O6 C1 C2 114.3(6) . . ?
C3 C2 C7 119.1(6) . . ?
C3 C2 C1 122.8(6) . . ?
C7 C2 C1 118.1(6) . . ?
C2 C3 C4 122.7(6) . . ?
C2 C3 H3B 118.7 . . ?
C4 C3 H3B 118.7 . . ?
C5 C4 C3 118.1(6) . . ?
C5 C4 H4B 120.9 . . ?
C3 C4 H4B 120.9 . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 C8 119.3(6) . . ?
C4 C5 C8 120.8(6) . . ?
C5 C6 C7 120.9(7) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C2 C7 C6 119.1(6) . . ?
C2 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C10 C8 C9 119.6(6) . . ?
C10 C8 C5 120.2(5) . . ?
C9 C8 C5 120.0(5) . . ?
C8 C9 C8 120.0(7) 6_665 . ?
C8 C9 H9A 120.0 6_665 . ?
C8 C9 H9A 120.0 . . ?
C8 C10 C11 121.3(6) . . ?
C8 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C10 117.9(7) 6_665 . ?
C10 C11 C12 121.1(4) 6_665 . ?
C10 C11 C12 121.1(4) . . ?
C13 C12 C13 119.2(11) 6_665 . ?
C13 C12 C14 55.4(10) 6_665 6_665 ?
C13 C12 C14 92.4(11) . 6_665 ?
C13 C12 C11 120.4(6) 6_665 . ?
C13 C12 C11 120.4(6) . . ?
C14 C12 C11 121.3(7) . . ?
C14 C12 C11 121.3(7) 6_665 . ?
C12 C13 C13 120.4(6) . 10_557 ?
C12 C13 C13' 128.9(12) . . ?
C13 C13 C13' 110.7(10) 10_557 . ?
C12 C13 H13A 133.0 . . ?
C13 C13 H13A 106.0 10_557 . ?
C13' C13 H13A 8.9 . . ?
C13 C13' H13B 109.5 . . ?
C13 C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C13 C13' H13D 109.5 . . ?
H13B C13' H13D 109.5 . . ?
H13C C13' H13D 109.5 . . ?
C13 C13' H13A 14.5 . . ?
H13B C13' H13A 101.6 . . ?
H13C C13' H13A 124.0 . . ?
H13D C13' H13A 102.0 . . ?
C14 C14 C12 121.3(7) 10_557 . ?
C14 C14 C14' 110.0(14) 10_557 . ?
C12 C14 C14' 128.4(16) . . ?
C14 C14' H14B 109.5 . . ?
C14 C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C14 C14' H14D 109.5 . . ?
H14B C14' H14D 109.5 . . ?
H14C C14' H14D 109.5 . . ?

_refine_diff_density_max         2.360
_refine_diff_density_min         -2.139
_refine_diff_density_rms         0.207



####################################################################### 
# 
# 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_z_sq_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2308010'
loop_
_audit_author_name
_audit_author_address
'Jian Zhang'
;Lawrence Berkeley National Lab
United States of America
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_z_sq                
;
PROBLEM: Check Calcd Resid. Dens.  1.17Ang From F2              4.72 eA-3
RESPONSE: Some amount of spatially delocalized electron density originated from the heavy-atom effect in the lattices were found but acceptable refinement results could not be obtained for these electron densities.
;
_vrf_PLAT972_z_sq                
;
PROBLEM: Check Calcd Resid. Dens.  1.48Ang From F1             -7.01 eA-3
RESPONSE: Some amount of spatially delocalized electron density originated from the heavy-atom effect in the lattices were found but acceptable refinement results could not be obtained for these electron densities.
;
_vrf_PLAT975_z_sq                
;
PROBLEM: Check Calcd Resid. Dens.  1.10Ang From O7      .       3.03 eA-3
RESPONSE: Some amount of spatially delocalized electron density originated from the heavy-atom effect in the lattices were found but acceptable refinement results could not be obtained for these electron densities.
;
_vrf_PLAT976_z_sq                
;
PROBLEM: Check Calcd Resid. Dens.  0.53Ang From O7      .      -6.55 eA-3
RESPONSE: Some amount of spatially delocalized electron density originated from the heavy-atom effect in the lattices were found but acceptable refinement results could not be obtained for these electron densities.
;
_vrf_PLAT975_z_sq_2              
;
PROBLEM: Check Calcd Resid. Dens.  0.63Ang From O8      .       1.85 eA-3
RESPONSE: Some amount of spatially delocalized electron density originated from the heavy-atom effect in the lattices were found but acceptable refinement results could not be obtained for these electron densities.
;
_vrf_PLAT975_z_sq_3              
;
PROBLEM: Check Calcd Resid. Dens.  0.81Ang From O7      .       1.44 eA-3
RESPONSE: Some amount of spatially delocalized electron density originated from the heavy-atom effect in the lattices were found but acceptable refinement results could not be obtained for these electron densities.
;
# Added during the CSD deposition process: Tuesday 14 November 2023 11:26 PM
# end Validation Reply Form


_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            'C130 H79 F8 N O24 Tb6'
_chemical_formula_weight         3144.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1110 4.3540 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'

_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'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   23.61(3)
_cell_length_b                   33.79(4)
_cell_length_c                   40.29(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     32143(69)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    449
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      10.40

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.650
_exptl_crystal_F_000             6080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.413
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            321943
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.1609
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         0.806
_diffrn_reflns_theta_max         26.040
_diffrn_reflns_theta_full        25.930
_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             15614
_reflns_number_gt                10570
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1596P)²+769.2468P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         15614
_refine_ls_number_parameters     613
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.3181
_refine_ls_wR_factor_gt          0.2856
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.085
_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
Tb1 Tb 1.08281(3) 0.500000 0.28244(2) 0.0394(2) Uani 1 2 d S T P . .
Tb2 Tb 1.000000 0.41772(2) 0.23441(2) 0.0373(2) Uani 1 2 d S T P . .
Tb3 Tb 1.08272(3) 0.500000 0.18625(2) 0.0374(2) Uani 1 2 d S T P . .
F1 F 1.000000 0.4623(2) 0.2824(2) 0.0364(18) Uani 1 2 d S T P . .
F2 F 1.0731(2) 0.46279(16) 0.23501(13) 0.0362(12) Uani 1 1 d . . . . .
F3 F 1.000000 0.4627(2) 0.18718(19) 0.0360(18) Uani 1 2 d S T P . .
O1 O 0.8880(3) 0.4377(2) 0.1704(2) 0.057(2) Uani 1 1 d . . . . .
O2 O 0.9346(3) 0.3910(2) 0.1982(2) 0.0480(18) Uani 1 1 d . . . . .
O3 O 1.0644(4) 0.3910(2) 0.2721(2) 0.053(2) Uani 1 1 d . . . . .
O4 O 1.1101(3) 0.4381(2) 0.30205(19) 0.0507(19) Uani 1 1 d . . . . .
O5 O 1.1737(5) 0.500000 0.2626(4) 0.066(4) Uani 1 2 d S T P A .
O6 O 1.1734(5) 0.500000 0.2066(3) 0.059(3) Uani 1 2 d S T P A .
O7 O 1.0733(4) 0.500000 0.3325(2) 0.036(2) Uani 1 2 d S TU P . .
O8 O 1.0742(3) 0.500000 0.12462(17) 0.0216(16) Uani 1 2 d S TU P . .
C1 C 1.0992(5) 0.4014(3) 0.2944(4) 0.056(3) Uani 1 1 d . . . . .
C2 C 1.1261(6) 0.3701(4) 0.3139(3) 0.055(3) Uani 1 1 d . . . . .
C3 C 0.8980(5) 0.4020(3) 0.1778(3) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.8584(6) 0.3713(3) 0.1632(3) 0.053(3) Uani 1 1 d . . . . .
C5 C 0.8227(7) 0.3802(4) 0.1389(3) 0.074(4) Uani 1 1 d . . . . .
H5A H 0.821331 0.405877 0.130656 0.088 Uiso 1 1 calc R U . . .
C6 C 0.7872(8) 0.3512(4) 0.1255(3) 0.090(6) Uani 1 1 d . . . . .
H6A H 0.760174 0.358098 0.109713 0.108 Uiso 1 1 calc R U . . .
C7 C 0.7923(7) 0.3119(4) 0.1359(3) 0.079(5) Uani 1 1 d . . . . .
C8 C 0.8250(6) 0.3036(4) 0.1616(3) 0.064(4) Uani 1 1 d . . . . .
H8B H 0.825384 0.277980 0.169975 0.077 Uiso 1 1 calc R U . . .
C9 C 0.8603(7) 0.3334(4) 0.1769(3) 0.065(4) Uani 1 1 d . . . . .
H9A H 0.883243 0.327556 0.195002 0.078 Uiso 1 1 calc R U . . .
C10 C 0.7562(10) 0.2805(5) 0.1206(4) 0.123(9) Uani 1 1 d . . . . .
C11 C 0.7487(9) 0.2795(5) 0.0860(3) 0.100(7) Uani 1 1 d . . . . .
H11A H 0.764657 0.299658 0.073352 0.120 Uiso 1 1 calc R U . . .
C12 C 0.7178(8) 0.2491(4) 0.0695(3) 0.110(8) Uani 1 1 d D . . . .
C13 C 0.6936(8) 0.2197(5) 0.0919(3) 0.087(6) Uani 1 1 d . . . . .
H13A H 0.672286 0.199418 0.082476 0.105 Uiso 1 1 calc R U . . .
C14 C 0.6999(8) 0.2196(4) 0.1256(3) 0.084(5) Uani 1 1 d . . . . .
C15 C 0.7307(8) 0.2518(4) 0.1404(3) 0.091(6) Uani 1 1 d . . . . .
H15A H 0.733701 0.253451 0.163393 0.109 Uiso 1 1 calc R U . . .
C16 C 0.7146(6) 0.2476(4) 0.0348(3) 0.149(7) Uani 1 1 d D U . . .
C17 C 0.6919(8) 0.2793(4) 0.0172(3) 0.150(7) Uani 1 1 d D U . . .
C17' C 0.6722(11) 0.3134(7) 0.0390(7) 0.167(10) Uani 0.5 1 d D U P . .
H17A H 0.676398 0.306124 0.061951 0.250 Uiso 0.5 1 calc R U P . .
H17B H 0.694733 0.336392 0.034489 0.250 Uiso 0.5 1 calc R U P . .
H17C H 0.633148 0.319047 0.034489 0.250 Uiso 0.5 1 calc R U P . .
C18 C 0.7333(9) 0.2157(4) 0.0166(3) 0.155(7) Uani 1 1 d D U . . .
C18' C 0.7555(11) 0.1864(8) 0.0423(8) 0.186(11) Uani 0.5 1 d D U P . .
H18A H 0.747990 0.196292 0.064182 0.279 Uiso 0.5 1 calc R U P . .
H18B H 0.736863 0.161354 0.039425 0.279 Uiso 0.5 1 calc R U P . .
H18C H 0.795568 0.183032 0.039424 0.279 Uiso 0.5 1 calc R U P . .
C19 C 0.6273(6) 0.1686(4) 0.1957(3) 0.061(4) Uani 1 1 d . . . . .
H19A H 0.609942 0.175344 0.215694 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6518(7) 0.1972(4) 0.1782(3) 0.070(4) Uani 1 1 d . . . . .
H20A H 0.653937 0.222514 0.187186 0.084 Uiso 1 1 calc R U . . .
C21 C 0.6746(6) 0.1902(4) 0.1463(3) 0.066(4) Uani 1 1 d . . . . .
C22 C 0.6762(8) 0.1496(5) 0.1356(4) 0.096(6) Uani 1 1 d . . . . .
H22A H 0.692778 0.142900 0.115408 0.116 Uiso 1 1 calc R U . . .
C23 C 0.6520(6) 0.1198(4) 0.1561(3) 0.064(4) Uani 1 1 d . . . . .
H23A H 0.653535 0.093430 0.149594 0.076 Uiso 1 1 calc R U . . .
C24 C 1.1961(11) 0.500000 0.2347(9) 0.192(9) Uani 1 2 d S TU P . .
C25 C 1.2601(5) 0.5029(3) 0.2345(5) 0.202(8) Uani 0.5 1 d G U P A -1
C26 C 1.2908(6) 0.5047(10) 0.2639(4) 0.210(8) Uani 0.5 1 d G U P A -1
H26A H 1.272099 0.504116 0.284190 0.252 Uiso 0.5 1 calc R U P A -1
C27 C 1.3495(6) 0.5074(11) 0.2629(4) 0.218(8) Uani 0.5 1 d DG U P A -1
H27A H 1.370115 0.508598 0.282593 0.262 Uiso 0.5 1 calc R U P A -1
C28 C 1.3775(5) 0.5083(9) 0.2326(4) 0.226(8) Uani 0.5 1 d DG U P A -1
C29 C 1.3468(6) 0.5065(12) 0.2032(4) 0.218(8) Uani 0.5 1 d DG U P A -1
H29A H 1.365523 0.507121 0.182901 0.262 Uiso 0.5 1 calc R U P A -1
C30 C 1.2881(6) 0.5038(10) 0.2042(4) 0.209(8) Uani 0.5 1 d G U P A -1
H30A H 1.267507 0.502640 0.184498 0.251 Uiso 0.5 1 calc R U P A -1
C31 C 1.4396(6) 0.500000 0.2317(4) 0.241(8) Uani 1 2 d DS TU P A .
C32 C 1.4638(7) 0.4703(4) 0.2129(6) 0.252(9) Uani 1 1 d D U . . .
C33 C 1.4742(8) 0.5236(5) 0.2510(6) 0.244(9) Uani 0.5 1 d D U P A .
N1 N 1.4420(8) 0.4450(6) 0.1936(7) 0.251(10) Uani 0.125 1 d DG U P B -1
C34 C 1.4131(12) 0.4102(7) 0.2036(10) 0.250(11) Uani 0.125 1 d DG U P B -1
C35 C 1.3952(15) 0.3898(9) 0.1746(13) 0.250(11) Uani 0.125 1 d DG U P B -1
C36 C 1.4130(17) 0.4121(13) 0.1466(9) 0.250(11) Uani 0.125 1 d DG U P B -1
C37 C 1.4420(14) 0.4462(11) 0.1583(7) 0.250(11) Uani 0.125 1 d DG U P B -1
C38 C 1.463(2) 0.4724(16) 0.1352(10) 0.250(11) Uani 0.125 1 d D U P B -1
H38A H 1.482378 0.494872 0.142382 0.300 Uiso 0.125 1 calc R U P B -1
C39 C 1.457(3) 0.466(2) 0.1016(10) 0.251(12) Uani 0.125 1 d D U P B -1
H39A H 1.471417 0.483822 0.086421 0.301 Uiso 0.125 1 calc R U P B -1
C40 C 1.428(3) 0.433(3) 0.0904(9) 0.251(12) Uani 0.125 1 d D U P B -1
H40A H 1.424114 0.428155 0.067722 0.301 Uiso 0.125 1 calc R U P B -1
C41 C 1.407(3) 0.406(2) 0.1130(10) 0.250(12) Uani 0.125 1 d D U P B -1
H41A H 1.387733 0.383534 0.105562 0.301 Uiso 0.125 1 calc R U P B -1
C42 C 1.366(2) 0.3548(11) 0.1775(19) 0.250(12) Uani 0.125 1 d D U P B -1
H42A H 1.354152 0.341547 0.158456 0.300 Uiso 0.125 1 calc R U P B -1
C43 C 1.354(2) 0.3391(14) 0.208(2) 0.250(12) Uani 0.125 1 d D U P B -1
H43A H 1.333701 0.315422 0.209983 0.300 Uiso 0.125 1 calc R U P B -1
C44 C 1.371(3) 0.3588(17) 0.2366(19) 0.250(12) Uani 0.125 1 d D U P B -1
H44A H 1.362662 0.348271 0.257404 0.300 Uiso 0.125 1 calc R U P B -1
C45 C 1.400(2) 0.3940(15) 0.2342(12) 0.250(11) Uani 0.125 1 d D U P B -1
H45A H 1.411826 0.406916 0.253378 0.300 Uiso 0.125 1 calc R U P B -1
N2 N 1.4562(9) 0.5517(6) 0.2690(8) 0.247(10) Uani 0.125 1 d DG U P A -1
C46 C 1.4349(13) 0.5884(6) 0.2572(10) 0.247(11) Uani 0.125 1 d DG U P A -1
C47 C 1.4192(17) 0.6115(8) 0.2852(13) 0.248(11) Uani 0.125 1 d DG U P A -1
C48 C 1.4309(17) 0.5891(13) 0.3142(10) 0.248(11) Uani 0.125 1 d DG U P A -1
C49 C 1.4537(13) 0.5521(11) 0.3042(8) 0.248(11) Uani 0.125 1 d DG U P A -1
C50 C 1.429(2) 0.6023(11) 0.2252(12) 0.247(12) Uani 0.125 1 d D U P A -1
H50A H 1.439059 0.586713 0.207199 0.297 Uiso 0.125 1 calc R U P A -1
C51 C 1.406(3) 0.6398(11) 0.2201(17) 0.248(12) Uani 0.125 1 d D U P A -1
H51A H 1.402038 0.649508 0.198655 0.297 Uiso 0.125 1 calc R U P A -1
C52 C 1.391(3) 0.6626(9) 0.247(2) 0.249(12) Uani 0.125 1 d D U P A -1
H52A H 1.376136 0.687754 0.243601 0.298 Uiso 0.125 1 calc R U P A -1
C53 C 1.397(2) 0.6487(9) 0.2791(18) 0.249(12) Uani 0.125 1 d D U P A -1
H53A H 1.386646 0.664674 0.296823 0.299 Uiso 0.125 1 calc R U P A -1
C54 C 1.424(2) 0.596(2) 0.3477(11) 0.249(12) Uani 0.125 1 d D U P A -1
H54A H 1.409384 0.620497 0.354650 0.299 Uiso 0.125 1 calc R U P A -1
C55 C 1.440(3) 0.568(3) 0.3710(9) 0.249(12) Uani 0.125 1 d D U P A -1
H55A H 1.434991 0.573734 0.393429 0.299 Uiso 0.125 1 calc R U P A -1
C56 C 1.462(3) 0.532(2) 0.3611(10) 0.249(12) Uani 0.125 1 d D U P A -1
H56A H 1.472102 0.513654 0.376833 0.299 Uiso 0.125 1 calc R U P A -1
C57 C 1.4688(19) 0.5245(16) 0.3277(11) 0.248(11) Uani 0.125 1 d D U P A -1
H57A H 1.483698 0.500277 0.321027 0.298 Uiso 0.125 1 calc R U P A -1
H17D H 0.664558 0.298977 0.031804 0.298 Uiso 0.5 1 d R U P A -1
H18D H 0.737637 0.186937 0.030544 0.298 Uiso 0.5 1 d R U P A -1
H32A H 1.433018 0.442597 0.208364 0.298 Uiso 0.375 1 d R U P A -1
H33A H 1.445033 0.539408 0.266334 0.298 Uiso 0.375 1 d R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O7 2.027(10) . ?
Tb1 O5 2.289(12) . ?
Tb1 F2 2.299(6) . ?
Tb1 F2 2.299(6) 12_565 ?
Tb1 O4 2.327(7) 12_565 ?
Tb1 O4 2.327(7) . ?
Tb1 F1 2.334(5) . ?
Tb1 F1 2.334(5) 2_765 ?
Tb1 Tb3 3.876(5) . ?
Tb1 Tb1 3.910(5) 2_765 ?
Tb1 Tb2 3.911(3) 2_765 ?
Tb1 Tb2 3.911(3) . ?
Tb2 F2 2.301(6) 11_755 ?
Tb2 F2 2.301(6) . ?
Tb2 O2 2.310(8) . ?
Tb2 O2 2.310(8) 11_755 ?
Tb2 O3 2.331(8) . ?
Tb2 O3 2.331(8) 11_755 ?
Tb2 F3 2.435(8) . ?
Tb2 F1 2.452(8) . ?
Tb2 Tb3 3.913(3) 2_765 ?
Tb2 Tb3 3.913(3) . ?
Tb3 O6 2.292(13) . ?
Tb3 O1 2.307(8) 2_765 ?
Tb3 O1 2.307(8) 11_755 ?
Tb3 F3 2.325(5) 2_765 ?
Tb3 F3 2.325(5) . ?
Tb3 F2 2.344(6) 12_565 ?
Tb3 F2 2.344(6) . ?
Tb3 O8 2.491(8) . ?
Tb3 Tb3 3.906(5) 2_765 ?
O1 C3 1.263(14) . ?
O2 C3 1.249(14) . ?
O3 C1 1.267(15) . ?
O4 C1 1.302(14) . ?
O5 C24 1.24(3) . ?
O6 C24 1.25(3) . ?
C1 C2 1.465(16) . ?
C2 C19 1.364(17) 7 ?
C2 C23 1.396(17) 7 ?
C3 C4 1.517(15) . ?
C4 C5 1.329(19) . ?
C4 C9 1.393(17) . ?
C5 C6 1.396(18) . ?
C5 H5A 0.9300 . ?
C6 C7 1.40(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.321(19) . ?
C7 C10 1.496(17) . ?
C8 C9 1.444(16) . ?
C8 H8B 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C15 1.392(19) . ?
C10 C11 1.40(2) . ?
C11 C12 1.427(19) . ?
C11 H11A 0.9300 . ?
C12 C16 1.400(16) . ?
C12 C13 1.459(17) . ?
C13 C14 1.368(18) . ?
C13 H13A 0.9300 . ?
C14 C21 1.430(17) . ?
C14 C15 1.438(18) . ?
C15 H15A 0.9300 . ?
C16 C18 1.376(9) . ?
C16 C17 1.393(9) . ?
C17 C17 1.38(3) 10 ?
C17 C17' 1.522(10) . ?
C17 H17D 1.0976 . ?
C17' H17A 0.9600 . ?
C17' H17B 0.9600 . ?
C17' H17C 0.9600 . ?
C17' H17D 0.5950 . ?
C18 C18 1.34(3) 10 ?
C18 C18' 1.524(10) . ?
C18 H18D 1.1257 . ?
C18' H18A 0.9600 . ?
C18' H18B 0.9600 . ?
C18' H18C 0.9600 . ?
C18' H18D 0.6340 . ?
C19 C20 1.329(16) . ?
C19 H19A 0.9300 . ?
C20 C21 1.414(18) . ?
C20 H20A 0.9300 . ?
C21 C22 1.438(19) . ?
C22 C23 1.423(17) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C25 1.51(3) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27A 0.9300 . ?
C28 C29 1.3900 . ?
C28 C31 1.493(8) . ?
C29 C30 1.3900 . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C33 1.379(9) . ?
C31 C33 1.379(9) 12_565 ?
C31 C32 1.380(9) . ?
C31 C32 1.380(9) 12_565 ?
C32 N1 1.268(9) . ?
C32 C33 1.57(2) 12_565 ?
C32 C32 1.71(3) 11_855 ?
C32 C32 2.01(3) 12_565 ?
C32 H32A 1.2003 . ?
C33 C33 1.22(4) 11_855 ?
C33 N2 1.268(9) . ?
C33 C33 1.59(4) 12_565 ?
C33 C33 2.00(4) 2_865 ?
C33 H33A 1.0701 . ?
N1 C37 1.4200 . ?
N1 C34 1.4200 . ?
N1 H32A 0.6379 . ?
C34 C45 1.380(10) . ?
C34 C35 1.4200 . ?
C34 H32A 1.2085 . ?
C35 C42 1.376(10) . ?
C35 C36 1.4200 . ?
C36 C41 1.377(10) . ?
C36 C37 1.4200 . ?
C37 C38 1.379(10) . ?
C38 C39 1.381(10) . ?
C38 H38A 0.9300 . ?
C39 C40 1.383(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.381(10) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C43 1.381(10) . ?
C42 H42A 0.9300 . ?
C43 C44 1.382(10) . ?
C43 H43A 0.9300 . ?
C44 C45 1.381(10) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
N2 C46 1.4200 . ?
N2 C49 1.4200 . ?
N2 H33A 0.5021 . ?
C46 C50 1.383(10) . ?
C46 C47 1.4200 . ?
C47 C53 1.382(10) . ?
C47 C48 1.4200 . ?
C48 C54 1.380(10) . ?
C48 C49 1.4200 . ?
C49 C57 1.376(10) . ?
C50 C51 1.383(10) . ?
C50 H50A 0.9300 . ?
C51 C52 1.382(10) . ?
C51 H51A 0.9300 . ?
C52 C53 1.380(10) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C54 C55 1.381(10) . ?
C54 H54A 0.9300 . ?
C55 C56 1.382(10) . ?
C55 H55A 0.9300 . ?
C56 C57 1.382(10) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Tb1 O5 116.8(4) . . ?
O7 Tb1 F2 144.59(17) . . ?
O5 Tb1 F2 78.7(3) . . ?
O7 Tb1 F2 144.59(17) . 12_565 ?
O5 Tb1 F2 78.7(3) . 12_565 ?
F2 Tb1 F2 66.3(3) . 12_565 ?
O7 Tb1 O4 72.1(2) . 12_565 ?
O5 Tb1 O4 81.9(3) . 12_565 ?
F2 Tb1 O4 143.3(2) . 12_565 ?
F2 Tb1 O4 79.5(2) 12_565 12_565 ?
O7 Tb1 O4 72.1(2) . . ?
O5 Tb1 O4 81.9(3) . . ?
F2 Tb1 O4 79.5(2) . . ?
F2 Tb1 O4 143.3(2) 12_565 . ?
O4 Tb1 O4 128.0(4) 12_565 . ?
O7 Tb1 F1 84.7(3) . . ?
O5 Tb1 F1 141.7(2) . . ?
F2 Tb1 F1 67.5(2) . . ?
F2 Tb1 F1 102.4(2) 12_565 . ?
O4 Tb1 F1 136.3(3) 12_565 . ?
O4 Tb1 F1 75.0(3) . . ?
O7 Tb1 F1 84.7(3) . 2_765 ?
O5 Tb1 F1 141.7(2) . 2_765 ?
F2 Tb1 F1 102.4(2) . 2_765 ?
F2 Tb1 F1 67.5(2) 12_565 2_765 ?
O4 Tb1 F1 75.0(3) 12_565 2_765 ?
O4 Tb1 F1 136.3(3) . 2_765 ?
F1 Tb1 F1 66.2(3) . 2_765 ?
O7 Tb1 Tb3 173.6(3) . . ?
O5 Tb1 Tb3 69.6(4) . . ?
F2 Tb1 Tb3 33.77(14) . . ?
F2 Tb1 Tb3 33.77(14) 12_565 . ?
O4 Tb1 Tb3 109.9(2) 12_565 . ?
O4 Tb1 Tb3 109.9(2) . . ?
F1 Tb1 Tb3 90.0(2) . . ?
F1 Tb1 Tb3 90.0(2) 2_765 . ?
O7 Tb1 Tb1 83.6(3) . 2_765 ?
O5 Tb1 Tb1 159.6(4) . 2_765 ?
F2 Tb1 Tb1 84.26(14) . 2_765 ?
F2 Tb1 Tb1 84.27(14) 12_565 2_765 ?
O4 Tb1 Tb1 106.1(2) 12_565 2_765 ?
O4 Tb1 Tb1 106.1(2) . 2_765 ?
F1 Tb1 Tb1 33.10(17) . 2_765 ?
F1 Tb1 Tb1 33.10(17) 2_765 2_765 ?
Tb3 Tb1 Tb1 89.968(15) . 2_765 ?
O7 Tb1 Tb2 115.87(17) . 2_765 ?
O5 Tb1 Tb2 107.2(2) . 2_765 ?
F2 Tb1 Tb2 85.85(16) . 2_765 ?
F2 Tb1 Tb2 31.79(14) 12_565 2_765 ?
O4 Tb1 Tb2 70.6(2) 12_565 2_765 ?
O4 Tb1 Tb2 161.0(2) . 2_765 ?
F1 Tb1 Tb2 88.25(19) . 2_765 ?
F1 Tb1 Tb2 36.20(19) 2_765 2_765 ?
Tb3 Tb1 Tb2 60.33(4) . 2_765 ?
Tb1 Tb1 Tb2 60.01(4) 2_765 2_765 ?
O7 Tb1 Tb2 115.87(17) . . ?
O5 Tb1 Tb2 107.2(2) . . ?
F2 Tb1 Tb2 31.79(14) . . ?
F2 Tb1 Tb2 85.85(16) 12_565 . ?
O4 Tb1 Tb2 161.0(2) 12_565 . ?
O4 Tb1 Tb2 70.6(2) . . ?
F1 Tb1 Tb2 36.20(19) . . ?
F1 Tb1 Tb2 88.25(19) 2_765 . ?
Tb3 Tb1 Tb2 60.33(4) . . ?
Tb1 Tb1 Tb2 60.01(4) 2_765 . ?
Tb2 Tb1 Tb2 90.61(9) 2_765 . ?
F2 Tb2 F2 97.1(3) 11_755 . ?
F2 Tb2 O2 76.4(2) 11_755 . ?
F2 Tb2 O2 140.1(2) . . ?
F2 Tb2 O2 140.1(2) 11_755 11_755 ?
F2 Tb2 O2 76.4(2) . 11_755 ?
O2 Tb2 O2 83.9(4) . 11_755 ?
F2 Tb2 O3 137.6(3) 11_755 . ?
F2 Tb2 O3 76.1(3) . . ?
O2 Tb2 O3 134.1(3) . . ?
O2 Tb2 O3 79.8(3) 11_755 . ?
F2 Tb2 O3 76.1(3) 11_755 11_755 ?
F2 Tb2 O3 137.6(3) . 11_755 ?
O2 Tb2 O3 79.8(3) . 11_755 ?
O2 Tb2 O3 134.1(3) 11_755 11_755 ?
O3 Tb2 O3 81.5(4) . 11_755 ?
F2 Tb2 F3 66.14(17) 11_755 . ?
F2 Tb2 F3 66.14(17) . . ?
O2 Tb2 F3 75.5(2) . . ?
O2 Tb2 F3 75.5(2) 11_755 . ?
O3 Tb2 F3 138.6(2) . . ?
O3 Tb2 F3 138.6(2) 11_755 . ?
F2 Tb2 F1 65.51(17) 11_755 . ?
F2 Tb2 F1 65.51(17) . . ?
O2 Tb2 F1 137.7(2) . . ?
O2 Tb2 F1 137.7(2) 11_755 . ?
O3 Tb2 F1 74.0(3) . . ?
O3 Tb2 F1 74.0(3) 11_755 . ?
F3 Tb2 F1 103.5(3) . . ?
F2 Tb2 Tb1 31.76(14) 11_755 2_765 ?
F2 Tb2 Tb1 84.22(16) . 2_765 ?
O2 Tb2 Tb1 104.9(2) . 2_765 ?
O2 Tb2 Tb1 157.72(19) 11_755 2_765 ?
O3 Tb2 Tb1 106.2(2) . 2_765 ?
O3 Tb2 Tb1 68.1(2) 11_755 2_765 ?
F3 Tb2 Tb1 86.75(17) . 2_765 ?
F1 Tb2 Tb1 34.21(9) . 2_765 ?
F2 Tb2 Tb1 84.22(16) 11_755 . ?
F2 Tb2 Tb1 31.75(14) . . ?
O2 Tb2 Tb1 157.72(19) . . ?
O2 Tb2 Tb1 104.9(2) 11_755 . ?
O3 Tb2 Tb1 68.1(2) . . ?
O3 Tb2 Tb1 106.2(2) 11_755 . ?
F3 Tb2 Tb1 86.75(17) . . ?
F1 Tb2 Tb1 34.21(9) . . ?
Tb1 Tb2 Tb1 59.99(8) 2_765 . ?
F2 Tb2 Tb3 32.95(14) 11_755 2_765 ?
F2 Tb2 Tb3 84.80(16) . 2_765 ?
O2 Tb2 Tb3 68.3(2) . 2_765 ?
O2 Tb2 Tb3 107.4(2) 11_755 2_765 ?
O3 Tb2 Tb3 157.5(2) . 2_765 ?
O3 Tb2 Tb3 105.8(2) 11_755 2_765 ?
F3 Tb2 Tb3 33.81(8) . 2_765 ?
F1 Tb2 Tb3 87.43(18) . 2_765 ?
Tb1 Tb2 Tb3 59.39(8) 2_765 2_765 ?
Tb1 Tb2 Tb3 89.42(9) . 2_765 ?
F2 Tb2 Tb3 84.80(16) 11_755 . ?
F2 Tb2 Tb3 32.95(14) . . ?
O2 Tb2 Tb3 107.4(2) . . ?
O2 Tb2 Tb3 68.3(2) 11_755 . ?
O3 Tb2 Tb3 105.8(2) . . ?
O3 Tb2 Tb3 157.5(2) 11_755 . ?
F3 Tb2 Tb3 33.81(8) . . ?
F1 Tb2 Tb3 87.43(18) . . ?
Tb1 Tb2 Tb3 89.42(9) 2_765 . ?
Tb1 Tb2 Tb3 59.39(8) . . ?
Tb3 Tb2 Tb3 59.89(8) 2_765 . ?
O6 Tb3 O1 79.6(3) . 2_765 ?
O6 Tb3 O1 79.6(3) . 11_755 ?
O1 Tb3 O1 131.8(4) 2_765 11_755 ?
O6 Tb3 F3 141.1(2) . 2_765 ?
O1 Tb3 F3 76.2(3) 2_765 2_765 ?
O1 Tb3 F3 138.7(3) 11_755 2_765 ?
O6 Tb3 F3 141.1(2) . . ?
O1 Tb3 F3 138.7(3) 2_765 . ?
O1 Tb3 F3 76.2(3) 11_755 . ?
F3 Tb3 F3 65.7(3) 2_765 . ?
O6 Tb3 F2 77.9(3) . 12_565 ?
O1 Tb3 F2 76.8(3) 2_765 12_565 ?
O1 Tb3 F2 138.7(3) 11_755 12_565 ?
F3 Tb3 F2 67.3(2) 2_765 12_565 ?
F3 Tb3 F2 101.3(2) . 12_565 ?
O6 Tb3 F2 77.9(3) . . ?
O1 Tb3 F2 138.7(3) 2_765 . ?
O1 Tb3 F2 76.8(3) 11_755 . ?
F3 Tb3 F2 101.3(2) 2_765 . ?
F3 Tb3 F2 67.3(2) . . ?
F2 Tb3 F2 64.9(3) 12_565 . ?
O6 Tb3 O8 115.6(4) . . ?
O1 Tb3 O8 75.4(2) 2_765 . ?
O1 Tb3 O8 75.4(2) 11_755 . ?
F3 Tb3 O8 87.0(2) 2_765 . ?
F3 Tb3 O8 87.0(2) . . ?
F2 Tb3 O8 145.86(15) 12_565 . ?
F2 Tb3 O8 145.87(15) . . ?
O6 Tb3 Tb1 69.0(3) . . ?
O1 Tb3 Tb1 106.1(2) 2_765 . ?
O1 Tb3 Tb1 106.1(2) 11_755 . ?
F3 Tb3 Tb1 89.10(19) 2_765 . ?
F3 Tb3 Tb1 89.10(19) . . ?
F2 Tb3 Tb1 33.05(14) 12_565 . ?
F2 Tb3 Tb1 33.05(14) . . ?
O8 Tb3 Tb1 175.40(19) . . ?
O6 Tb3 Tb3 159.1(3) . 2_765 ?
O1 Tb3 Tb3 107.4(2) 2_765 2_765 ?
O1 Tb3 Tb3 107.4(2) 11_755 2_765 ?
F3 Tb3 Tb3 32.87(16) 2_765 2_765 ?
F3 Tb3 Tb3 32.87(16) . 2_765 ?
F2 Tb3 Tb3 84.42(14) 12_565 2_765 ?
F2 Tb3 Tb3 84.42(14) . 2_765 ?
O8 Tb3 Tb3 85.37(19) . 2_765 ?
Tb1 Tb3 Tb3 90.028(15) . 2_765 ?
O6 Tb3 Tb2 106.8(2) . . ?
O1 Tb3 Tb2 159.3(2) 2_765 . ?
O1 Tb3 Tb2 68.8(2) 11_755 . ?
F3 Tb3 Tb2 87.60(18) 2_765 . ?
F3 Tb3 Tb2 35.64(18) . . ?
F2 Tb3 Tb2 85.24(15) 12_565 . ?
F2 Tb3 Tb2 32.28(14) . . ?
O8 Tb3 Tb2 117.01(12) . . ?
Tb1 Tb3 Tb2 60.28(4) . . ?
Tb3 Tb3 Tb2 60.05(4) 2_765 . ?
O6 Tb3 Tb2 106.8(2) . 2_765 ?
O1 Tb3 Tb2 68.8(2) 2_765 2_765 ?
O1 Tb3 Tb2 159.3(2) 11_755 2_765 ?
F3 Tb3 Tb2 35.64(18) 2_765 2_765 ?
F3 Tb3 Tb2 87.60(18) . 2_765 ?
F2 Tb3 Tb2 32.28(14) 12_565 2_765 ?
F2 Tb3 Tb2 85.23(15) . 2_765 ?
O8 Tb3 Tb2 117.01(12) . 2_765 ?
Tb1 Tb3 Tb2 60.28(4) . 2_765 ?
Tb3 Tb3 Tb2 60.05(4) 2_765 2_765 ?
Tb2 Tb3 Tb2 90.56(9) . 2_765 ?
Tb1 F1 Tb1 113.8(3) . 2_765 ?
Tb1 F1 Tb2 109.6(2) . . ?
Tb1 F1 Tb2 109.6(2) 2_765 . ?
Tb1 F2 Tb2 116.5(2) . . ?
Tb1 F2 Tb3 113.2(2) . . ?
Tb2 F2 Tb3 114.8(2) . . ?
Tb3 F3 Tb3 114.3(3) . 2_765 ?
Tb3 F3 Tb2 110.6(2) . . ?
Tb3 F3 Tb2 110.5(2) 2_765 . ?
C3 O1 Tb3 138.5(8) . 2_765 ?
C3 O2 Tb2 139.5(7) . . ?
C1 O3 Tb2 141.0(7) . . ?
C1 O4 Tb1 136.1(7) . . ?
C24 O5 Tb1 135.7(15) . . ?
C24 O6 Tb3 136.3(15) . . ?
O3 C1 O4 124.1(10) . . ?
O3 C1 C2 117.4(11) . . ?
O4 C1 C2 118.4(12) . . ?
C19 C2 C23 118.2(11) 7 7 ?
C19 C2 C1 123.3(12) 7 . ?
C23 C2 C1 118.5(11) 7 . ?
O2 C3 O1 124.8(10) . . ?
O2 C3 C4 118.4(10) . . ?
O1 C3 C4 116.5(11) . . ?
C5 C4 C9 121.4(11) . . ?
C5 C4 C3 121.4(11) . . ?
C9 C4 C3 117.2(11) . . ?
C4 C5 C6 120.5(13) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C7 119.9(14) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 119.1(11) . . ?
C8 C7 C10 120.4(13) . . ?
C6 C7 C10 120.1(14) . . ?
C7 C8 C9 121.6(12) . . ?
C7 C8 H8B 119.2 . . ?
C9 C8 H8B 119.2 . . ?
C4 C9 C8 116.9(11) . . ?
C4 C9 H9A 121.6 . . ?
C8 C9 H9A 121.6 . . ?
C15 C10 C11 119.9(13) . . ?
C15 C10 C7 120.3(13) . . ?
C11 C10 C7 119.8(13) . . ?
C10 C11 C12 123.0(13) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C16 C12 C11 121.3(10) . . ?
C16 C12 C13 124.9(11) . . ?
C11 C12 C13 113.7(11) . . ?
C14 C13 C12 125.0(13) . . ?
C14 C13 H13A 117.5 . . ?
C12 C13 H13A 117.5 . . ?
C13 C14 C21 122.4(12) . . ?
C13 C14 C15 117.8(12) . . ?
C21 C14 C15 119.7(12) . . ?
C10 C15 C14 120.4(13) . . ?
C10 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C18 C16 C17 117.2(12) . . ?
C18 C16 C12 122.8(12) . . ?
C17 C16 C12 120.0(12) . . ?
C17 C17 C16 120.6(8) 10 . ?
C17 C17 C17' 125.4(13) 10 . ?
C16 C17 C17' 113.8(15) . . ?
C17 C17 H17D 122.5 10 . ?
C16 C17 H17D 114.7 . . ?
C17' C17 H17D 18.6 . . ?
C17 C17' H17A 109.5 . . ?
C17 C17' H17B 109.5 . . ?
H17A C17' H17B 109.5 . . ?
C17 C17' H17C 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
C17 C17' H17D 36.0 . . ?
H17A C17' H17D 107.1 . . ?
H17B C17' H17D 137.5 . . ?
H17C C17' H17D 77.1 . . ?
C18 C18 C16 122.1(8) 10 . ?
C18 C18 C18' 132.7(14) 10 . ?
C16 C18 C18' 105.0(16) . . ?
C18 C18 H18D 119.9 10 . ?
C16 C18 H18D 116.2 . . ?
C18' C18 H18D 21.7 . . ?
C18 C18' H18A 109.5 . . ?
C18 C18' H18B 109.5 . . ?
H18A C18' H18B 109.5 . . ?
C18 C18' H18C 109.5 . . ?
H18A C18' H18C 109.5 . . ?
H18B C18' H18C 109.5 . . ?
C18 C18' H18D 41.1 . . ?
H18A C18' H18D 123.6 . . ?
H18B C18' H18D 68.4 . . ?
H18C C18' H18D 124.7 . . ?
C20 C19 C2 123.6(13) . 7_455 ?
C20 C19 H19A 118.2 . . ?
C2 C19 H19A 118.2 7_455 . ?
C19 C20 C21 121.8(12) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C20 C21 C14 125.0(12) . . ?
C20 C21 C22 116.4(11) . . ?
C14 C21 C22 118.4(12) . . ?
C23 C22 C21 119.2(12) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C2 C23 C22 120.4(12) 7_455 . ?
C2 C23 H23A 119.8 7_455 . ?
C22 C23 H23A 119.8 . . ?
O5 C24 O6 129(2) . . ?
O5 C24 C25 116(2) . . ?
O6 C24 C25 115(3) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C24 121.3(17) . . ?
C30 C25 C24 118.7(17) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C31 118.9(9) . . ?
C29 C28 C31 119.0(9) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
C33 C31 C33 70.5(18) . 12_565 ?
C33 C31 C32 118.9(12) . . ?
C33 C31 C32 69.1(12) 12_565 . ?
C33 C31 C32 69.1(12) . 12_565 ?
C33 C31 C32 118.9(12) 12_565 12_565 ?
C32 C31 C32 93.2(15) . 12_565 ?
C33 C31 C28 117.3(11) . . ?
C33 C31 C28 132.5(12) 12_565 . ?
C32 C31 C28 123.8(12) . . ?
C32 C31 C28 106.4(14) 12_565 . ?
N1 C32 C31 131.3(11) . . ?
N1 C32 C33 139.0(13) . 12_565 ?
C31 C32 C33 55.4(7) . 12_565 ?
N1 C32 C32 114.0(7) . 11_855 ?
C31 C32 C32 114.5(8) . 11_855 ?
C33 C32 C32 81.0(9) 12_565 11_855 ?
N1 C32 C32 132.5(7) . 12_565 ?
C31 C32 C32 43.4(7) . 12_565 ?
C33 C32 C32 82.4(8) 12_565 12_565 ?
C32 C32 C32 90.004(7) 11_855 12_565 ?
N1 C32 H32A 29.8 . . ?
C31 C32 H32A 113.6 . . ?
C33 C32 H32A 110.4 12_565 . ?
C32 C32 H32A 127.3 11_855 . ?
C32 C32 H32A 141.3 12_565 . ?
C33 C33 N2 109.6(7) 11_855 . ?
C33 C33 C31 126.3(9) 11_855 . ?
N2 C33 C31 123.7(12) . . ?
C33 C33 C32 99.0(9) 11_855 12_565 ?
N2 C33 C32 114.1(15) . 12_565 ?
C31 C33 C32 55.5(7) . 12_565 ?
C33 C33 C33 90.007(9) 11_855 12_565 ?
N2 C33 C33 138.5(8) . 12_565 ?
C31 C33 C33 54.7(9) . 12_565 ?
C32 C33 C33 97.6(8) 12_565 12_565 ?
C33 C33 C33 52.6(9) 11_855 2_865 ?
N2 C33 C33 143.0(10) . 2_865 ?
C31 C33 C33 84.3(12) . 2_865 ?
C32 C33 C33 101.5(10) 12_565 2_865 ?
C33 C33 C33 37.4(9) 12_565 2_865 ?
C33 C33 H33A 130.1 11_855 . ?
N2 C33 H33A 22.8 . . ?
C31 C33 H33A 103.5 . . ?
C32 C33 H33A 113.6 12_565 . ?
C33 C33 H33A 120.0 12_565 . ?
C33 C33 H33A 142.0 2_865 . ?
C32 N1 C37 126.6(13) . . ?
C32 N1 C34 125.4(13) . . ?
C37 N1 C34 108.0 . . ?
C32 N1 H32A 69.2 . . ?
C37 N1 H32A 159.7 . . ?
C34 N1 H32A 57.9 . . ?
C45 C34 N1 133.5(18) . . ?
C45 C34 C35 118.5(17) . . ?
N1 C34 C35 108.0 . . ?
C45 C34 H32A 107.7 . . ?
N1 C34 H32A 26.6 . . ?
C35 C34 H32A 133.2 . . ?
C42 C35 C36 132.3(15) . . ?
C42 C35 C34 119.7(15) . . ?
C36 C35 C34 108.0 . . ?
C41 C36 C35 131.9(12) . . ?
C41 C36 C37 120.1(12) . . ?
C35 C36 C37 108.0 . . ?
C38 C37 N1 133.9(12) . . ?
C38 C37 C36 118.1(12) . . ?
N1 C37 C36 108.0 . . ?
C37 C38 C39 121.2(13) . . ?
C37 C38 H38A 119.4 . . ?
C39 C38 H38A 119.4 . . ?
C38 C39 C40 120.4(13) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C41 C40 C39 119.5(13) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
C36 C41 C40 120.7(13) . . ?
C36 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C35 C42 C43 120.8(13) . . ?
C35 C42 H42A 119.6 . . ?
C43 C42 H42A 119.6 . . ?
C42 C43 C44 119.7(14) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C45 C44 C43 120.2(13) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C34 C45 C44 121.0(16) . . ?
C34 C45 H45A 119.5 . . ?
C44 C45 H45A 119.5 . . ?
C33 N2 C46 125.6(13) . . ?
C33 N2 C49 126.4(13) . . ?
C46 N2 C49 108.0 . . ?
C33 N2 H33A 55.8 . . ?
C46 N2 H33A 117.7 . . ?
C49 N2 H33A 101.4 . . ?
C50 C46 N2 130.3(17) . . ?
C50 C46 C47 121.7(17) . . ?
N2 C46 C47 108.0 . . ?
C53 C47 C48 134.8(14) . . ?
C53 C47 C46 117.2(14) . . ?
C48 C47 C46 108.0 . . ?
C54 C48 C47 133.4(18) . . ?
C54 C48 C49 118.6(18) . . ?
C47 C48 C49 108.0 . . ?
C57 C49 C48 119.9(15) . . ?
C57 C49 N2 132.1(15) . . ?
C48 C49 N2 108.0 . . ?
C46 C50 C51 119.4(16) . . ?
C46 C50 H50A 120.3 . . ?
C51 C50 H50A 120.3 . . ?
C52 C51 C50 119.6(13) . . ?
C52 C51 H51A 120.2 . . ?
C50 C51 H51A 120.2 . . ?
C53 C52 C51 121.1(14) . . ?
C53 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
C52 C53 C47 121.1(13) . . ?
C52 C53 H53A 119.5 . . ?
C47 C53 H53A 119.5 . . ?
C48 C54 C55 120.7(16) . . ?
C48 C54 H54A 119.6 . . ?
C55 C54 H54A 119.6 . . ?
C54 C55 C56 120.5(13) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C55 C56 C57 119.8(14) . . ?
C55 C56 H56A 120.1 . . ?
C57 C56 H56A 120.1 . . ?
C49 C57 C56 120.5(13) . . ?
C49 C57 H57A 119.7 . . ?
C56 C57 H57A 119.7 . . ?

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
Tb2 O3 C1 O4 -3(2) . . . . ?
Tb2 O3 C1 C2 173.4(9) . . . . ?
Tb1 O4 C1 O3 -4(2) . . . . ?
Tb1 O4 C1 C2 -179.7(8) . . . . ?
O3 C1 C2 C19 17(2) . . . 7 ?
O4 C1 C2 C19 -166.3(13) . . . 7 ?
O3 C1 C2 C23 -162.9(13) . . . 7 ?
O4 C1 C2 C23 13.5(19) . . . 7 ?
Tb2 O2 C3 O1 3(2) . . . . ?
Tb2 O2 C3 C4 -170.8(8) . . . . ?
Tb3 O1 C3 O2 -4(2) 2_765 . . . ?
Tb3 O1 C3 C4 169.6(8) 2_765 . . . ?
O2 C3 C4 C5 -172.6(13) . . . . ?
O1 C3 C4 C5 13.3(19) . . . . ?
O2 C3 C4 C9 8.4(18) . . . . ?
O1 C3 C4 C9 -165.7(12) . . . . ?
C9 C4 C5 C6 -2(2) . . . . ?
C3 C4 C5 C6 179.0(14) . . . . ?
C4 C5 C6 C7 -5(3) . . . . ?
C5 C6 C7 C8 10(3) . . . . ?
C5 C6 C7 C10 -177.3(17) . . . . ?
C6 C7 C8 C9 -7(2) . . . . ?
C10 C7 C8 C9 -179.9(17) . . . . ?
C5 C4 C9 C8 5(2) . . . . ?
C3 C4 C9 C8 -176.3(12) . . . . ?
C7 C8 C9 C4 0(2) . . . . ?
C8 C7 C10 C15 36(3) . . . . ?
C6 C7 C10 C15 -137(2) . . . . ?
C8 C7 C10 C11 -143(2) . . . . ?
C6 C7 C10 C11 45(3) . . . . ?
C15 C10 C11 C12 -3(4) . . . . ?
C7 C10 C11 C12 176(2) . . . . ?
C10 C11 C12 C16 -175(2) . . . . ?
C10 C11 C12 C13 1(3) . . . . ?
C16 C12 C13 C14 175.2(18) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C12 C13 C14 C21 179.2(18) . . . . ?
C12 C13 C14 C15 3(3) . . . . ?
C11 C10 C15 C14 4(4) . . . . ?
C7 C10 C15 C14 -175(2) . . . . ?
C13 C14 C15 C10 -4(3) . . . . ?
C21 C14 C15 C10 179(2) . . . . ?
C11 C12 C16 C18 120.8(18) . . . . ?
C13 C12 C16 C18 -55.5(19) . . . . ?
C11 C12 C16 C17 -59.2(18) . . . . ?
C13 C12 C16 C17 124.5(18) . . . . ?
C18 C16 C17 C17 -4.2(7) . . . 10 ?
C12 C16 C17 C17 175.8(7) . . . 10 ?
C18 C16 C17 C17' 180.0(4) . . . . ?
C12 C16 C17 C17' 0.0(3) . . . . ?
C17 C16 C18 C18 4.2(8) . . . 10 ?
C12 C16 C18 C18 -175.7(7) . . . 10 ?
C17 C16 C18 C18' 180.0(3) . . . . ?
C12 C16 C18 C18' 0.0(5) . . . . ?
C2 C19 C20 C21 6(2) 7_455 . . . ?
C19 C20 C21 C14 178.0(16) . . . . ?
C19 C20 C21 C22 -7(2) . . . . ?
C13 C14 C21 C20 -143.3(19) . . . . ?
C15 C14 C21 C20 33(3) . . . . ?
C13 C14 C21 C22 42(3) . . . . ?
C15 C14 C21 C22 -141.4(18) . . . . ?
C20 C21 C22 C23 4(2) . . . . ?
C14 C21 C22 C23 178.9(16) . . . . ?
C21 C22 C23 C2 1(3) . . . 7_455 ?
Tb1 O5 C24 O6 0.000(4) . . . . ?
Tb1 O5 C24 C25 175.8(5) . . . . ?
Tb3 O6 C24 O5 0.000(4) . . . . ?
Tb3 O6 C24 C25 -175.9(5) . . . . ?
O5 C24 C25 C26 1.2(14) . . . . ?
O6 C24 C25 C26 177.6(14) . . . . ?
O5 C24 C25 C30 -178.8(14) . . . . ?
O6 C24 C25 C30 -2.4(14) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 C27 180.00(9) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 C31 -163.3(18) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C31 C28 C29 C30 163.3(18) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C24 C25 C30 C29 180.00(8) . . . . ?
C27 C28 C31 C33 -57.1(16) . . . . ?
C29 C28 C31 C33 139.5(15) . . . . ?
C27 C28 C31 C33 31(3) . . . 12_565 ?
C29 C28 C31 C33 -132.5(19) . . . 12_565 ?
C27 C28 C31 C32 122.8(16) . . . . ?
C29 C28 C31 C32 -40.7(15) . . . . ?
C27 C28 C31 C32 -131.7(17) . . . 12_565 ?
C29 C28 C31 C32 65(2) . . . 12_565 ?
C33 C31 C32 N1 179.8(5) . . . . ?
C33 C31 C32 N1 128.0(16) 12_565 . . . ?
C32 C31 C32 N1 -112.3(12) 12_565 . . . ?
C28 C31 C32 N1 0.0(4) . . . . ?
C33 C31 C32 C33 51.9(16) . . . 12_565 ?
C32 C31 C32 C33 119.8(12) 12_565 . . 12_565 ?
C28 C31 C32 C33 -128.0(16) . . . 12_565 ?
C33 C31 C32 C32 -6.6(10) . . . 11_855 ?
C33 C31 C32 C32 -58.5(10) 12_565 . . 11_855 ?
C32 C31 C32 C32 61.2(10) 12_565 . . 11_855 ?
C28 C31 C32 C32 173.5(10) . . . 11_855 ?
C33 C31 C32 C32 -67.9(12) . . . 12_565 ?
C33 C31 C32 C32 -119.8(12) 12_565 . . 12_565 ?
C28 C31 C32 C32 112.3(12) . . . 12_565 ?
C33 C31 C33 C33 58.7(10) 12_565 . . 11_855 ?
C32 C31 C33 C33 7.5(12) . . . 11_855 ?
C32 C31 C33 C33 -74.4(10) 12_565 . . 11_855 ?
C28 C31 C33 C33 -172.6(12) . . . 11_855 ?
C33 C31 C33 N2 -129.1(11) 12_565 . . . ?
C32 C31 C33 N2 179.7(5) . . . . ?
C32 C31 C33 N2 97.9(16) 12_565 . . . ?
C28 C31 C33 N2 -0.4(7) . . . . ?
C33 C31 C33 C32 133.1(9) 12_565 . . 12_565 ?
C32 C31 C33 C32 81.9(15) . . . 12_565 ?
C28 C31 C33 C32 -98.3(15) . . . 12_565 ?
C32 C31 C33 C33 -51.2(10) . . . 12_565 ?
C32 C31 C33 C33 -133.1(9) 12_565 . . 12_565 ?
C28 C31 C33 C33 128.7(11) . . . 12_565 ?
C33 C31 C33 C33 24.9(9) 12_565 . . 2_865 ?
C32 C31 C33 C33 -26.3(10) . . . 2_865 ?
C32 C31 C33 C33 -108.2(11) 12_565 . . 2_865 ?
C28 C31 C33 C33 153.5(10) . . . 2_865 ?
C31 C32 N1 C37 102.8(14) . . . . ?
C33 C32 N1 C37 -175.3(19) 12_565 . . . ?
C32 C32 N1 C37 -70.7(11) 11_855 . . . ?
C32 C32 N1 C37 43.3(12) 12_565 . . . ?
C31 C32 N1 C34 -77.2(14) . . . . ?
C33 C32 N1 C34 4.7(19) 12_565 . . . ?
C32 C32 N1 C34 109.3(11) 11_855 . . . ?
C32 C32 N1 C34 -136.7(12) 12_565 . . . ?
C32 N1 C34 C45 0.0(3) . . . . ?
C37 N1 C34 C45 180.0(3) . . . . ?
C32 N1 C34 C35 -179.99(14) . . . . ?
C37 N1 C34 C35 0.0 . . . . ?
C45 C34 C35 C42 0.0(4) . . . . ?
N1 C34 C35 C42 180.0(3) . . . . ?
C45 C34 C35 C36 -180.0(3) . . . . ?
N1 C34 C35 C36 0.0 . . . . ?
C42 C35 C36 C41 0.1(7) . . . . ?
C34 C35 C36 C41 -179.9(6) . . . . ?
C42 C35 C36 C37 -180.0(3) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C32 N1 C37 C38 0.0(6) . . . . ?
C34 N1 C37 C38 180.0(5) . . . . ?
C32 N1 C37 C36 179.99(14) . . . . ?
C34 N1 C37 C36 0.0 . . . . ?
C41 C36 C37 C38 0.0(5) . . . . ?
C35 C36 C37 C38 -180.0(4) . . . . ?
C41 C36 C37 N1 179.9(5) . . . . ?
C35 C36 C37 N1 0.0 . . . . ?
N1 C37 C38 C39 -180.0(5) . . . . ?
C36 C37 C38 C39 0.0(8) . . . . ?
C37 C38 C39 C40 0.0(10) . . . . ?
C38 C39 C40 C41 0.0(11) . . . . ?
C35 C36 C41 C40 180.0(5) . . . . ?
C37 C36 C41 C40 0.1(8) . . . . ?
C39 C40 C41 C36 0.0(10) . . . . ?
C36 C35 C42 C43 -180.0(3) . . . . ?
C34 C35 C42 C43 0.0(6) . . . . ?
C35 C42 C43 C44 0.0(8) . . . . ?
C42 C43 C44 C45 0.0(8) . . . . ?
N1 C34 C45 C44 180.0(3) . . . . ?
C35 C34 C45 C44 0.0(6) . . . . ?
C43 C44 C45 C34 0.0(8) . . . . ?
C33 C33 N2 C46 101.9(9) 11_855 . . . ?
C31 C33 N2 C46 -71.4(10) . . . . ?
C32 C33 N2 C46 -8.0(12) 12_565 . . . ?
C33 C33 N2 C46 -144.4(12) 12_565 . . . ?
C33 C33 N2 C46 155(2) 2_865 . . . ?
C33 C33 N2 C49 -78.0(9) 11_855 . . . ?
C31 C33 N2 C49 108.6(10) . . . . ?
C32 C33 N2 C49 172.0(12) 12_565 . . . ?
C33 C33 N2 C49 35.7(12) 12_565 . . . ?
C33 C33 N2 C49 -25(2) 2_865 . . . ?
C33 N2 C46 C50 0.0(4) . . . . ?
C49 N2 C46 C50 -180.0(4) . . . . ?
C33 N2 C46 C47 -179.99(13) . . . . ?
C49 N2 C46 C47 0.0 . . . . ?
C50 C46 C47 C53 0.0(6) . . . . ?
N2 C46 C47 C53 180.0(4) . . . . ?
C50 C46 C47 C48 180.0(4) . . . . ?
N2 C46 C47 C48 0.0 . . . . ?
C53 C47 C48 C54 0.0(6) . . . . ?
C46 C47 C48 C54 -180.0(5) . . . . ?
C53 C47 C48 C49 -180.0(5) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C54 C48 C49 C57 0.0(6) . . . . ?
C47 C48 C49 C57 180.0(4) . . . . ?
C54 C48 C49 N2 180.0(4) . . . . ?
C47 C48 C49 N2 0.0 . . . . ?
C33 N2 C49 C57 0.0(4) . . . . ?
C46 N2 C49 C57 180.0(4) . . . . ?
C33 N2 C49 C48 179.99(13) . . . . ?
C46 N2 C49 C48 0.0 . . . . ?
N2 C46 C50 C51 -180.0(4) . . . . ?
C47 C46 C50 C51 0.1(8) . . . . ?
C46 C50 C51 C52 -0.1(10) . . . . ?
C50 C51 C52 C53 0.1(11) . . . . ?
C51 C52 C53 C47 -0.1(11) . . . . ?
C48 C47 C53 C52 -180.0(4) . . . . ?
C46 C47 C53 C52 0.0(8) . . . . ?
C47 C48 C54 C55 -180.0(4) . . . . ?
C49 C48 C54 C55 0.0(8) . . . . ?
C48 C54 C55 C56 0.0(11) . . . . ?
C54 C55 C56 C57 0.0(11) . . . . ?
C48 C49 C57 C56 0.0(8) . . . . ?
N2 C49 C57 C56 180.0(4) . . . . ?
C55 C56 C57 C49 0.0(10) . . . . ?

_refine_diff_density_max         4.697
_refine_diff_density_min         -6.888
_refine_diff_density_rms         0.274


