# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_FeGd_crystal1
_database_code_depnum_ccdc_archive 'CCDC 1916564'
loop_
_audit_author_name
_audit_author_address
'Catalin Maxim'
;University of Bucharest
Romania
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H25 Cl F12 Fe Gd N2 O10'
_chemical_formula_weight         1062.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           '-P 2yab'

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

_cell_length_a                   16.9739(2)
_cell_length_b                   12.6044(3)
_cell_length_c                   18.5271(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.272(5)
_cell_angle_gamma                90
_cell_volume                     3922.56(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    48984
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      30.5

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.225
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'stoe-ipds II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48359
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.961
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             6903
_reflns_number_gt                5001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0434P)²+8.5997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6903
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Gd Gd 0.63461(2) 0.00503(2) 0.26735(2) 0.04700(10) Uani 1 1 d . . . . .
Fe Fe 0.72599(4) -0.00887(5) 0.11296(4) 0.04607(18) Uani 1 1 d . . . . .
O10 O 0.5970(3) 0.0905(3) 0.3706(2) 0.0694(11) Uani 1 1 d . . . . .
O2 O 0.7582(2) -0.0160(3) 0.2196(2) 0.0504(9) Uani 1 1 d . . . . .
O4 O 0.5259(2) 0.1393(3) 0.2077(2) 0.0570(10) Uani 1 1 d . . . . .
O3 O 0.7690(3) 0.0133(3) 0.3575(2) 0.0697(12) Uani 1 1 d . . . . .
N2 N 0.6756(3) -0.0091(3) 0.0031(3) 0.0553(12) Uani 1 1 d . . . . .
C78 C 0.8316(3) -0.0021(4) 0.2549(4) 0.0591(15) Uani 1 1 d . . . . .
Cl Cl 0.76919(9) 0.16285(11) 0.10098(10) 0.0677(4) Uani 1 1 d . . . . .
C44 C 0.9006(4) -0.0113(5) 0.2207(4) 0.0664(17) Uani 1 1 d . . . . .
C4S C 0.5655(3) 0.1069(4) 0.0221(3) 0.0492(13) Uani 1 1 d . . . . .
C12S C 0.5143(4) -0.2156(5) 0.3374(3) 0.0649(16) Uani 1 1 d . . . . .
H12S H 0.4866 -0.2745 0.3507 0.078 Uiso 1 1 calc R U . . .
O9 O 0.6865(2) 0.1830(3) 0.2724(2) 0.0611(10) Uani 1 1 d . . . . .
C3S C 0.5181(3) 0.1567(4) 0.1340(3) 0.0494(13) Uani 1 1 d . . . . .
C3 C 0.7732(5) 0.0037(6) 0.4351(4) 0.099(3) Uani 1 1 d . . . . .
H17A H 0.8060 -0.0559 0.4519 0.149 Uiso 1 1 calc R U . . .
H17B H 0.7207 -0.0066 0.4473 0.149 Uiso 1 1 calc R U . . .
H17C H 0.7958 0.0672 0.4580 0.149 Uiso 1 1 calc R U . . .
C67 C 0.8398(4) 0.0169(4) 0.3294(4) 0.0625(16) Uani 1 1 d . . . . .
C4 C 0.4612(4) 0.1770(6) 0.2444(4) 0.078(2) Uani 1 1 d . . . . .
H4A H 0.4657 0.2524 0.2511 0.116 Uiso 1 1 calc R U . . .
H4B H 0.4639 0.1429 0.2910 0.116 Uiso 1 1 calc R U . . .
H4C H 0.4112 0.1607 0.2152 0.116 Uiso 1 1 calc R U . . .
O7 O 0.6384(2) -0.1286(3) 0.3573(2) 0.0632(10) Uani 1 1 d . . . . .
C13 C 0.4639(3) 0.2250(5) 0.0958(4) 0.0636(16) Uani 1 1 d . . . . .
H13 H 0.4310 0.2663 0.1204 0.076 Uiso 1 1 calc R U . . .
N1 N 0.8381(3) -0.0645(4) 0.0991(3) 0.0630(13) Uani 1 1 d . . . . .
C24 C 0.8992(4) -0.0492(5) 0.1481(5) 0.076(2) Uani 1 1 d . . . . .
H24 H 0.9484 -0.0649 0.1344 0.091 Uiso 1 1 calc R U . . .
O6 O 0.6342(2) -0.1635(3) 0.2111(2) 0.0593(10) Uani 1 1 d . . . . .
C27 C 0.4756(3) -0.1449(4) 0.2878(3) 0.0559(14) Uani 1 1 d . . . . .
C28 C 0.5710(3) 0.0980(4) 0.0979(3) 0.0454(12) Uani 1 1 d . . . . .
O5 O 0.6973(2) -0.1668(3) 0.1139(2) 0.0524(9) Uani 1 1 d . . . . .
O8 O 0.5037(2) -0.0636(3) 0.2621(2) 0.0567(9) Uani 1 1 d . . . . .
O1 O 0.62141(19) 0.0340(3) 0.13868(18) 0.0446(8) Uani 1 1 d . . . . .
C7S C 0.6139(4) 0.0447(5) -0.0205(3) 0.0563(14) Uani 1 1 d . . . . .
H7S H 0.5980 0.0441 -0.0707 0.068 Uiso 1 1 calc R U . . .
C5S C 0.5077(3) 0.1726(5) -0.0159(3) 0.0657(17) Uani 1 1 d . . . . .
H5S H 0.5024 0.1761 -0.0665 0.079 Uiso 1 1 calc R U . . .
F3 F 0.3550(3) -0.2400(4) 0.2880(3) 0.133(2) Uani 1 1 d . . . . .
F4 F 0.5811(4) -0.3513(4) 0.4444(3) 0.139(2) Uani 1 1 d . . . . .
C1 C 0.6636(3) -0.2106(4) 0.1626(3) 0.0484(12) Uani 1 1 d . . . . .
C9S C 0.8045(5) -0.0594(6) -0.0362(4) 0.087(2) Uani 1 1 d . . . . .
H9S1 H 0.8175 0.0154 -0.0317 0.104 Uiso 1 1 calc R U . . .
H9S2 H 0.8248 -0.0856 -0.0792 0.104 Uiso 1 1 calc R U . . .
F1 F 0.3467(3) -0.0814(4) 0.2564(5) 0.178(3) Uani 1 1 d . . . . .
C10S C 0.8483(4) -0.1160(6) 0.0297(4) 0.085(2) Uani 1 1 d . . . . .
H10A H 0.8291 -0.1885 0.0302 0.102 Uiso 1 1 calc R U . . .
H10B H 0.9046 -0.1185 0.0255 0.102 Uiso 1 1 calc R U . . .
C16S C 0.6120(4) 0.1777(6) 0.4026(3) 0.0686(17) Uani 1 1 d . . . . .
C2 C 0.6581(4) -0.3299(4) 0.1612(4) 0.0750(19) Uani 1 1 d . . . . .
H2S1 H 0.6693 -0.3568 0.2100 0.112 Uiso 1 1 calc R U . . .
H2S2 H 0.6962 -0.3580 0.1325 0.112 Uiso 1 1 calc R U . . .
H2S3 H 0.6055 -0.3509 0.1400 0.112 Uiso 1 1 calc R U . . .
C6S C 0.4588(4) 0.2318(5) 0.0205(4) 0.0732(19) Uani 1 1 d . . . . .
H6S H 0.4218 0.2771 -0.0054 0.088 Uiso 1 1 calc R U . . .
C8S C 0.7154(4) -0.0701(5) -0.0487(4) 0.0721(18) Uani 1 1 d . . . . .
H8S1 H 0.6955 -0.0465 -0.0978 0.087 Uiso 1 1 calc R U . . .
H8S2 H 0.7015 -0.1444 -0.0452 0.087 Uiso 1 1 calc R U . . .
C18S C 0.3889(4) -0.1646(6) 0.2571(5) 0.0799(19) Uani 1 1 d . . . . .
F2 F 0.3825(3) -0.1947(6) 0.1890(3) 0.151(2) Uani 1 1 d . . . . .
C15S C 0.6542(4) 0.2606(5) 0.3809(4) 0.0750(19) Uani 1 1 d . . . . .
H15S H 0.6607 0.3212 0.4097 0.090 Uiso 1 1 calc R U . . .
C11S C 0.5927(4) -0.2023(5) 0.3682(3) 0.0640(16) Uani 1 1 d . . . . .
C14S C 0.6876(4) 0.2572(5) 0.3172(4) 0.0678(17) Uani 1 1 d . . . . .
F6 F 0.6667(5) -0.2432(5) 0.4795(3) 0.177(3) Uani 1 1 d . . . . .
F12 F 0.5014(5) 0.1694(8) 0.4630(4) 0.214(5) Uani 1 1 d . . . . .
F5 F 0.6817(5) -0.3403(6) 0.3936(4) 0.214(4) Uani 1 1 d . . . . .
F11 F 0.5859(5) 0.2793(6) 0.5036(4) 0.209(4) Uani 1 1 d . . . . .
F7 F 0.7190(12) 0.3797(9) 0.2353(6) 0.358(12) Uani 1 1 d . . . . .
C5R C 0.6321(6) -0.2853(7) 0.4209(5) 0.097(3) Uani 1 1 d . . . . .
F9 F 0.7209(7) 0.4366(5) 0.3302(6) 0.277(7) Uani 1 1 d . . . . .
F10 F 0.6045(6) 0.1199(9) 0.5193(4) 0.224(5) Uani 1 1 d . . . . .
C57 C 0.7301(9) 0.3565(8) 0.2991(8) 0.139(5) Uani 1 1 d . . . . .
C56 C 0.5751(7) 0.1903(10) 0.4718(6) 0.114(3) Uani 1 1 d . . . . .
F8 F 0.7988(6) 0.3439(9) 0.2994(11) 0.359(11) Uani 1 1 d . . . . .
C5E C 0.9743(4) 0.0076(6) 0.2639(6) 0.095(3) Uani 1 1 d . . . . .
H5E H 1.0204 0.0026 0.2424 0.115 Uiso 1 1 calc R U . . .
C7E C 0.9138(5) 0.0364(6) 0.3691(5) 0.089(2) Uani 1 1 d . . . . .
H7E H 0.9184 0.0521 0.4186 0.107 Uiso 1 1 calc R U . . .
C6E C 0.9810(5) 0.0325(7) 0.3350(6) 0.099(3) Uani 1 1 d . . . . .
H6E H 1.0307 0.0472 0.3613 0.118 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd O10 2.362(4) . ?
Gd O7 2.365(4) . ?
Gd O6 2.365(4) . ?
Gd O8 2.373(4) . ?
Gd O1 2.390(3) . ?
Gd O2 2.406(4) . ?
Gd O9 2.407(4) . ?
Gd O4 2.628(4) . ?
Gd O3 2.628(4) . ?
Gd Fe 3.4489(8) . ?
Fe O2 1.975(4) . ?
Fe O1 1.978(3) . ?
Fe O5 2.050(4) . ?
Fe N1 2.079(5) . ?
Fe N2 2.091(5) . ?
Fe Cl 2.3062(15) . ?
O10 C16S 1.257(8) . ?
O2 C78 1.333(6) . ?
O4 C3S 1.372(6) . ?
O4 C4 1.451(6) . ?
O3 C67 1.376(8) . ?
O3 C3 1.434(8) . ?
N2 C7S 1.273(7) . ?
N2 C8S 1.467(7) . ?
C78 C67 1.388(9) . ?
C78 C44 1.414(10) . ?
C44 C5E 1.405(10) . ?
C44 C24 1.424(10) . ?
C4S C5S 1.396(8) . ?
C4S C28 1.398(7) . ?
C4S C7S 1.447(8) . ?
C12S C27 1.378(8) . ?
C12S C11S 1.381(9) . ?
O9 C14S 1.249(7) . ?
C3S C13 1.377(7) . ?
C3S C28 1.406(7) . ?
C67 C7E 1.384(9) . ?
O7 C11S 1.244(7) . ?
C13 C6S 1.389(9) . ?
N1 C24 1.290(8) . ?
N1 C10S 1.472(8) . ?
O6 C1 1.240(6) . ?
C27 O8 1.252(6) . ?
C27 C18S 1.520(9) . ?
C28 O1 1.329(6) . ?
O5 C1 1.263(6) . ?
C5S C6S 1.363(9) . ?
F3 C18S 1.288(8) . ?
F4 C5R 1.319(9) . ?
C1 C2 1.506(7) . ?
C9S C8S 1.503(10) . ?
C9S C10S 1.513(10) . ?
F1 C18S 1.269(8) . ?
C16S C15S 1.359(9) . ?
C16S C56 1.515(10) . ?
C18S F2 1.307(9) . ?
C15S C14S 1.381(9) . ?
C11S C5R 1.519(9) . ?
C14S C57 1.506(10) . ?
F6 C5R 1.275(10) . ?
F12 C56 1.266(12) . ?
F5 C5R 1.252(11) . ?
F11 C56 1.269(11) . ?
F7 C57 1.207(14) . ?
F7 F8 1.729(18) . ?
F9 C57 1.183(10) . ?
F10 C56 1.299(13) . ?
C57 F8 1.176(15) . ?
C5E C6E 1.343(12) . ?
C7E C6E 1.381(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Gd O7 74.77(15) . . ?
O10 Gd O6 141.49(14) . . ?
O7 Gd O6 70.67(14) . . ?
O10 Gd O8 80.72(14) . . ?
O7 Gd O8 72.48(13) . . ?
O6 Gd O8 73.22(13) . . ?
O10 Gd O1 137.75(13) . . ?
O7 Gd O1 143.26(13) . . ?
O6 Gd O1 72.79(12) . . ?
O8 Gd O1 93.58(12) . . ?
O10 Gd O2 134.41(14) . . ?
O7 Gd O2 104.12(13) . . ?
O6 Gd O2 71.72(12) . . ?
O8 Gd O2 143.66(13) . . ?
O1 Gd O2 67.16(12) . . ?
O10 Gd O9 71.53(14) . . ?
O7 Gd O9 131.60(14) . . ?
O6 Gd O9 146.29(13) . . ?
O8 Gd O9 132.59(13) . . ?
O1 Gd O9 82.97(13) . . ?
O2 Gd O9 77.50(12) . . ?
O10 Gd O4 77.93(14) . . ?
O7 Gd O4 134.55(13) . . ?
O6 Gd O4 115.85(13) . . ?
O8 Gd O4 67.74(12) . . ?
O1 Gd O4 61.50(11) . . ?
O2 Gd O4 120.89(12) . . ?
O9 Gd O4 69.32(13) . . ?
O10 Gd O3 77.23(15) . . ?
O7 Gd O3 69.35(14) . . ?
O6 Gd O3 105.21(14) . . ?
O8 Gd O3 139.66(14) . . ?
O1 Gd O3 125.15(13) . . ?
O2 Gd O3 60.96(14) . . ?
O9 Gd O3 70.06(13) . . ?
O4 Gd O3 137.27(12) . . ?
O10 Gd Fe 154.29(10) . . ?
O7 Gd Fe 125.37(10) . . ?
O6 Gd Fe 64.03(9) . . ?
O8 Gd Fe 118.55(10) . . ?
O1 Gd Fe 33.84(8) . . ?
O2 Gd Fe 33.85(9) . . ?
O9 Gd Fe 82.76(9) . . ?
O4 Gd Fe 93.24(8) . . ?
O3 Gd Fe 94.35(11) . . ?
O2 Fe O1 84.30(14) . . ?
O2 Fe O5 88.79(14) . . ?
O1 Fe O5 92.37(14) . . ?
O2 Fe N1 88.93(19) . . ?
O1 Fe N1 172.40(18) . . ?
O5 Fe N1 84.02(17) . . ?
O2 Fe N2 171.62(17) . . ?
O1 Fe N2 88.83(17) . . ?
O5 Fe N2 86.71(16) . . ?
N1 Fe N2 97.6(2) . . ?
O2 Fe Cl 95.34(11) . . ?
O1 Fe Cl 94.32(11) . . ?
O5 Fe Cl 172.46(11) . . ?
N1 Fe Cl 89.73(14) . . ?
N2 Fe Cl 89.94(13) . . ?
O2 Fe Gd 42.74(10) . . ?
O1 Fe Gd 42.29(10) . . ?
O5 Fe Gd 84.64(10) . . ?
N1 Fe Gd 130.44(16) . . ?
N2 Fe Gd 129.62(14) . . ?
Cl Fe Gd 102.67(5) . . ?
C16S O10 Gd 136.1(4) . . ?
C78 O2 Fe 126.1(4) . . ?
C78 O2 Gd 127.4(4) . . ?
Fe O2 Gd 103.41(14) . . ?
C3S O4 C4 116.2(4) . . ?
C3S O4 Gd 118.9(3) . . ?
C4 O4 Gd 123.2(4) . . ?
C67 O3 C3 117.5(6) . . ?
C67 O3 Gd 119.1(4) . . ?
C3 O3 Gd 123.1(5) . . ?
C7S N2 C8S 119.2(5) . . ?
C7S N2 Fe 122.3(4) . . ?
C8S N2 Fe 118.4(4) . . ?
O2 C78 C67 117.6(6) . . ?
O2 C78 C44 123.0(6) . . ?
C67 C78 C44 119.3(6) . . ?
C5E C44 C78 117.2(8) . . ?
C5E C44 C24 119.2(7) . . ?
C78 C44 C24 123.2(6) . . ?
C5S C4S C28 119.6(5) . . ?
C5S C4S C7S 117.4(5) . . ?
C28 C4S C7S 122.9(5) . . ?
C27 C12S C11S 122.4(6) . . ?
C14S O9 Gd 134.0(4) . . ?
O4 C3S C13 125.0(5) . . ?
O4 C3S C28 114.4(4) . . ?
C13 C3S C28 120.7(5) . . ?
O3 C67 C7E 125.5(7) . . ?
O3 C67 C78 113.7(5) . . ?
C7E C67 C78 120.8(7) . . ?
C11S O7 Gd 133.7(4) . . ?
C3S C13 C6S 119.7(6) . . ?
C24 N1 C10S 119.9(5) . . ?
C24 N1 Fe 121.3(4) . . ?
C10S N1 Fe 118.8(4) . . ?
N1 C24 C44 128.2(6) . . ?
C1 O6 Gd 140.7(3) . . ?
O8 C27 C12S 127.7(6) . . ?
O8 C27 C18S 113.2(6) . . ?
C12S C27 C18S 119.1(5) . . ?
O1 C28 C4S 124.3(5) . . ?
O1 C28 C3S 116.9(5) . . ?
C4S C28 C3S 118.8(5) . . ?
C1 O5 Fe 124.3(3) . . ?
C27 O8 Gd 133.5(4) . . ?
C28 O1 Fe 123.7(3) . . ?
C28 O1 Gd 128.3(3) . . ?
Fe O1 Gd 103.87(13) . . ?
N2 C7S C4S 127.2(5) . . ?
C6S C5S C4S 120.7(6) . . ?
O6 C1 O5 125.4(5) . . ?
O6 C1 C2 117.5(5) . . ?
O5 C1 C2 117.2(5) . . ?
C8S C9S C10S 116.7(6) . . ?
N1 C10S C9S 113.0(6) . . ?
O10 C16S C15S 127.8(6) . . ?
O10 C16S C56 114.2(7) . . ?
C15S C16S C56 118.0(7) . . ?
C5S C6S C13 120.6(6) . . ?
N2 C8S C9S 113.5(6) . . ?
F1 C18S F3 109.1(7) . . ?
F1 C18S F2 105.2(8) . . ?
F3 C18S F2 103.6(7) . . ?
F1 C18S C27 112.6(6) . . ?
F3 C18S C27 115.1(7) . . ?
F2 C18S C27 110.5(6) . . ?
C16S C15S C14S 121.8(6) . . ?
O7 C11S C12S 127.6(6) . . ?
O7 C11S C5R 113.0(6) . . ?
C12S C11S C5R 119.4(6) . . ?
O9 C14S C15S 128.4(6) . . ?
O9 C14S C57 115.9(7) . . ?
C15S C14S C57 115.7(7) . . ?
C57 F7 F8 42.8(8) . . ?
F5 C5R F6 108.8(9) . . ?
F5 C5R F4 107.2(9) . . ?
F6 C5R F4 103.0(7) . . ?
F5 C5R C11S 112.4(7) . . ?
F6 C5R C11S 111.5(8) . . ?
F4 C5R C11S 113.4(7) . . ?
F8 C57 F9 108.3(15) . . ?
F8 C57 F7 93.0(12) . . ?
F9 C57 F7 104.8(15) . . ?
F8 C57 C14S 113.2(12) . . ?
F9 C57 C14S 120.0(8) . . ?
F7 C57 C14S 114.0(13) . . ?
F12 C56 F11 108.6(10) . . ?
F12 C56 F10 102.8(11) . . ?
F11 C56 F10 105.9(10) . . ?
F12 C56 C16S 113.0(9) . . ?
F11 C56 C16S 115.9(9) . . ?
F10 C56 C16S 109.7(9) . . ?
C57 F8 F7 44.2(9) . . ?
C6E C5E C44 122.8(8) . . ?
C6E C7E C67 119.8(8) . . ?
C5E C6E C7E 119.9(8) . . ?

_refine_diff_density_max         0.762
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_FeDy
_database_code_depnum_ccdc_archive 'CCDC 1916566'
loop_
_audit_author_name
_audit_author_address
'Catalin Maxim'
;University of Bucharest
Romania
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H25 Cl Dy F12 Fe N2 O10'
_chemical_formula_weight         1067.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           '-P 2yab'

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

_cell_length_a                   16.9946(2)
_cell_length_b                   12.5891(3)
_cell_length_c                   18.5684(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.404(5)
_cell_angle_gamma                90
_cell_volume                     3929.99(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19650
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      31.3

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.435
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'stoe ipds II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34536
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_av_R_equivalents  0.1684
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.961
_diffrn_reflns_theta_max         24.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.917
_reflns_number_total             6527
_reflns_number_gt                3299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0299P)²+60.8173P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00003(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6527
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.1913
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.044
_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
Dy Dy 0.63447(4) 0.00414(7) 0.26773(4) 0.0492(2) Uani 1 1 d . . . . .
Fe Fe 0.72586(11) -0.0076(2) 0.11456(12) 0.0481(5) Uani 1 1 d . . . . .
O9 O 0.5974(8) 0.0878(11) 0.3688(7) 0.079(4) Uani 1 1 d . . . . .
O1 O 0.7577(5) -0.0180(8) 0.2219(5) 0.047(3) Uani 1 1 d . . . . .
O4 O 0.5250(7) 0.1388(8) 0.2098(7) 0.063(3) Uani 1 1 d . . . . .
O3 O 0.7686(7) 0.0125(10) 0.3588(6) 0.070(3) Uani 1 1 d . . . . .
N2 N 0.6759(8) -0.0079(11) 0.0066(7) 0.054(3) Uani 1 1 d . . . . .
C78 C 0.8304(8) -0.0002(14) 0.2576(10) 0.058(4) Uani 1 1 d . . . . .
Cl Cl 0.7687(3) 0.1638(3) 0.1029(3) 0.0714(13) Uani 1 1 d . . . . .
C44 C 0.8989(10) -0.0121(15) 0.2254(11) 0.070(5) Uani 1 1 d . . . . .
C4S C 0.5653(9) 0.1069(12) 0.0262(10) 0.057(5) Uani 1 1 d . . . . .
C12S C 0.5147(12) -0.2169(13) 0.3384(10) 0.068(5) Uani 1 1 d . . . . .
H12S H 0.4870 -0.2748 0.3530 0.081 Uiso 1 1 calc R U . . .
O10 O 0.6862(7) 0.1803(9) 0.2713(7) 0.062(3) Uani 1 1 d . . . . .
C3S C 0.5182(8) 0.1566(11) 0.1345(10) 0.047(4) Uani 1 1 d . . . . .
C3 C 0.7731(12) 0.003(2) 0.4378(10) 0.104(7) Uani 1 1 d . . . . .
H17A H 0.7968 -0.0637 0.4535 0.157 Uiso 1 1 calc R U . . .
H17B H 0.7206 0.0071 0.4508 0.157 Uiso 1 1 calc R U . . .
H17C H 0.8050 0.0600 0.4610 0.157 Uiso 1 1 calc R U . . .
C67 C 0.8380(10) 0.0182(15) 0.3301(11) 0.069(5) Uani 1 1 d . . . . .
C4 C 0.4613(11) 0.1763(15) 0.2475(11) 0.078(6) Uani 1 1 d . . . . .
H4A H 0.4584 0.2524 0.2446 0.117 Uiso 1 1 calc R U . . .
H4B H 0.4717 0.1551 0.2977 0.117 Uiso 1 1 calc R U . . .
H4C H 0.4117 0.1463 0.2253 0.117 Uiso 1 1 calc R U . . .
O7 O 0.6387(7) -0.1282(9) 0.3570(6) 0.063(3) Uani 1 1 d . . . . .
C13 C 0.4644(9) 0.2254(13) 0.0955(12) 0.070(6) Uani 1 1 d . . . . .
H13 H 0.4315 0.2674 0.1195 0.084 Uiso 1 1 calc R U . . .
N1 N 0.8383(9) -0.0630(12) 0.1017(9) 0.065(4) Uani 1 1 d . . . . .
C24 C 0.8974(11) -0.0475(15) 0.1505(13) 0.080(7) Uani 1 1 d . . . . .
H24 H 0.9469 -0.0606 0.1366 0.097 Uiso 1 1 calc R U . . .
O6 O 0.6351(7) -0.1626(8) 0.2127(6) 0.059(3) Uani 1 1 d . . . . .
C27 C 0.4764(11) -0.1435(14) 0.2867(10) 0.060(5) Uani 1 1 d . . . . .
C28 C 0.5710(9) 0.0995(10) 0.0996(9) 0.044(4) Uani 1 1 d . . . . .
O5 O 0.6960(7) -0.1666(8) 0.1150(6) 0.055(3) Uani 1 1 d . . . . .
O8 O 0.5047(7) -0.0626(9) 0.2619(7) 0.064(3) Uani 1 1 d . . . . .
O2 O 0.6210(6) 0.0333(7) 0.1412(5) 0.045(3) Uani 1 1 d . . . . .
C7S C 0.6140(11) 0.0454(13) -0.0195(10) 0.062(5) Uani 1 1 d . . . . .
H7S H 0.5987 0.0456 -0.0697 0.074 Uiso 1 1 calc R U . . .
C5S C 0.5064(13) 0.1710(15) -0.0139(11) 0.073(6) Uani 1 1 d . . . . .
H5S H 0.5000 0.1711 -0.0645 0.087 Uiso 1 1 calc R U . . .
F3 F 0.3559(8) -0.2382(11) 0.2875(9) 0.129(5) Uani 1 1 d . . . . .
F4 F 0.5833(11) -0.3505(13) 0.4444(9) 0.163(8) Uani 1 1 d . . . . .
C1S C 0.6642(11) -0.2116(12) 0.1627(11) 0.057(5) Uani 1 1 d . . . . .
C9S C 0.8053(12) -0.0578(17) -0.0333(11) 0.083(6) Uani 1 1 d . . . . .
H9SA H 0.8269 -0.0825 -0.0758 0.100 Uiso 1 1 calc R U . . .
H9SB H 0.8180 0.0171 -0.0274 0.100 Uiso 1 1 calc R U . . .
F1 F 0.3479(7) -0.0773(11) 0.2562(13) 0.182(10) Uani 1 1 d . . . . .
C10S C 0.8456(13) -0.1145(17) 0.0305(12) 0.092(7) Uani 1 1 d . . . . .
H10A H 0.9016 -0.1208 0.0261 0.110 Uiso 1 1 calc R U . . .
H10B H 0.8239 -0.1858 0.0306 0.110 Uiso 1 1 calc R U . . .
C2S C 0.6573(13) -0.3326(12) 0.1626(11) 0.088(7) Uani 1 1 d . . . . .
H2SA H 0.6610 -0.3577 0.2118 0.132 Uiso 1 1 calc R U . . .
H2SB H 0.6996 -0.3627 0.1401 0.132 Uiso 1 1 calc R U . . .
H2SC H 0.6070 -0.3532 0.1358 0.132 Uiso 1 1 calc R U . . .
C6S C 0.4599(12) 0.2314(16) 0.0211(12) 0.078(6) Uani 1 1 d . . . . .
H6S H 0.4241 0.2781 -0.0050 0.093 Uiso 1 1 calc R U . . .
C8S C 0.7161(12) -0.0693(15) -0.0478(10) 0.076(6) Uani 1 1 d . . . . .
H8SA H 0.7022 -0.1439 -0.0455 0.091 Uiso 1 1 calc R U . . .
H8SB H 0.6967 -0.0439 -0.0965 0.091 Uiso 1 1 calc R U . . .
C18S C 0.3886(13) -0.1614(19) 0.2573(15) 0.084(7) Uani 1 1 d . . . . .
F2 F 0.3839(9) -0.1933(16) 0.1882(11) 0.163(7) Uani 1 1 d . . . . .
C11S C 0.5932(13) -0.2010(15) 0.3664(9) 0.062(5) Uani 1 1 d . . . . .
F6 F 0.6680(12) -0.2422(14) 0.4800(10) 0.185(10) Uani 1 1 d . . . . .
F12 F 0.4992(13) 0.168(2) 0.4592(12) 0.205(11) Uani 1 1 d . . . . .
F5 F 0.6804(13) -0.3390(16) 0.3945(10) 0.197(11) Uani 1 1 d . . . . .
F11 F 0.5864(14) 0.2755(17) 0.5043(11) 0.208(12) Uani 1 1 d . . . . .
C5R C 0.6301(16) -0.283(2) 0.4209(18) 0.103(8) Uani 1 1 d . . . . .
F10 F 0.6026(18) 0.119(2) 0.5168(11) 0.235(14) Uani 1 1 d . . . . .
C56 C 0.576(2) 0.187(3) 0.4717(16) 0.122(10) Uani 1 1 d . . . . .
C5E C 0.9741(11) 0.0082(18) 0.2668(14) 0.089(6) Uani 1 1 d . . . . .
H5E H 1.0200 0.0038 0.2450 0.107 Uiso 1 1 calc R U . . .
C7E C 0.9116(14) 0.0365(16) 0.3713(14) 0.100(8) Uani 1 1 d . . . . .
H7E H 0.9162 0.0506 0.4209 0.120 Uiso 1 1 calc R U . . .
C6E C 0.9791(14) 0.0331(17) 0.3356(16) 0.096(8) Uani 1 1 d . . . . .
H6E H 1.0286 0.0490 0.3617 0.115 Uiso 1 1 calc R U . . .
F1A F 0.7943(15) 0.3422(19) 0.291(3) 0.36(3) Uani 1 1 d . . . . .
C4A C 0.729(2) 0.352(2) 0.297(2) 0.126(12) Uani 1 1 d . . . . .
C3A C 0.6888(12) 0.2525(15) 0.3140(13) 0.077(6) Uani 1 1 d . . . . .
F3A F 0.7222(18) 0.4324(13) 0.3312(15) 0.271(16) Uani 1 1 d . . . . .
C2A C 0.6535(13) 0.2585(16) 0.3792(12) 0.086(7) Uani 1 1 d . . . . .
H2A H 0.6592 0.3202 0.4070 0.103 Uiso 1 1 calc R U . . .
C1A C 0.6117(12) 0.1756(17) 0.4011(10) 0.066(5) Uani 1 1 d . . . . .
F5A F 0.707(3) 0.381(2) 0.2336(16) 0.34(3) Uani 1 1 d . . . . .


_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
Dy O9 2.318(13) . ?
Dy O6 2.336(11) . ?
Dy O7 2.344(11) . ?
Dy O8 2.348(11) . ?
Dy O2 2.355(10) . ?
Dy O1 2.389(9) . ?
Dy O10 2.383(11) . ?
Dy O4 2.628(11) . ?
Dy O3 2.634(10) . ?
Dy Fe 3.437(2) . ?
Fe O2 1.986(9) . ?
Fe O1 1.992(10) . ?
Fe N2 2.059(13) . ?
Fe O5 2.065(11) . ?
Fe N1 2.081(14) . ?
Fe Cl 2.297(5) . ?
O9 C1A 1.26(2) . ?
O1 C78 1.333(16) . ?
O4 C3S 1.404(19) . ?
O4 C4 1.451(18) . ?
O3 C67 1.37(2) . ?
O3 C3 1.46(2) . ?
N2 C7S 1.28(2) . ?
N2 C8S 1.512(19) . ?
C78 C67 1.35(2) . ?
C78 C44 1.39(2) . ?
C44 C5E 1.42(2) . ?
C44 C24 1.46(3) . ?
C4S C28 1.36(2) . ?
C4S C5S 1.41(2) . ?
C4S C7S 1.49(2) . ?
C12S C11S 1.37(2) . ?
C12S C27 1.42(2) . ?
O10 C3A 1.20(2) . ?
C3S C13 1.39(2) . ?
C3S C28 1.38(2) . ?
C67 C7E 1.39(2) . ?
O7 C11S 1.23(2) . ?
C13 C6S 1.37(3) . ?
N1 C24 1.27(2) . ?
N1 C10S 1.49(2) . ?
O6 C1S 1.273(19) . ?
C27 O8 1.243(19) . ?
C27 C18S 1.53(3) . ?
C28 O2 1.350(16) . ?
O5 C1S 1.24(2) . ?
C5S C6S 1.33(3) . ?
F3 C18S 1.28(2) . ?
F4 C5R 1.29(3) . ?
C1S C2S 1.53(2) . ?
C9S C10S 1.46(3) . ?
C9S C8S 1.51(2) . ?
F1 C18S 1.26(2) . ?
C18S F2 1.34(3) . ?
C11S C5R 1.51(3) . ?
F6 C5R 1.29(3) . ?
F12 C56 1.31(3) . ?
F5 C5R 1.26(3) . ?
F11 C56 1.27(4) . ?
F10 C56 1.24(4) . ?
C56 C1A 1.53(3) . ?
C5E C6E 1.31(3) . ?
C7E C6E 1.41(3) . ?
F1A C4A 1.14(3) . ?
C4A F5A 1.23(4) . ?
C4A F3A 1.21(3) . ?
C4A C3A 1.48(3) . ?
C3A C2A 1.43(3) . ?
F3A F5A 1.90(4) . ?
C2A C1A 1.36(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Dy O6 141.4(4) . . ?
O9 Dy O7 74.6(5) . . ?
O6 Dy O7 70.7(4) . . ?
O9 Dy O8 80.5(4) . . ?
O6 Dy O8 73.9(4) . . ?
O7 Dy O8 73.1(4) . . ?
O9 Dy O2 137.6(4) . . ?
O6 Dy O2 73.1(3) . . ?
O7 Dy O2 143.6(4) . . ?
O8 Dy O2 93.2(4) . . ?
O9 Dy O1 134.2(4) . . ?
O6 Dy O1 71.3(4) . . ?
O7 Dy O1 103.4(4) . . ?
O8 Dy O1 143.9(4) . . ?
O2 Dy O1 68.0(3) . . ?
O9 Dy O10 72.4(4) . . ?
O6 Dy O10 145.4(4) . . ?
O7 Dy O10 132.0(4) . . ?
O8 Dy O10 132.5(4) . . ?
O2 Dy O10 82.2(4) . . ?
O1 Dy O10 77.2(3) . . ?
O9 Dy O4 77.2(4) . . ?
O6 Dy O4 116.7(4) . . ?
O7 Dy O4 134.0(4) . . ?
O8 Dy O4 66.9(4) . . ?
O2 Dy O4 62.1(3) . . ?
O1 Dy O4 122.3(3) . . ?
O10 Dy O4 69.4(4) . . ?
O9 Dy O3 77.0(4) . . ?
O6 Dy O3 104.9(4) . . ?
O7 Dy O3 68.9(4) . . ?
O8 Dy O3 139.7(4) . . ?
O2 Dy O3 125.6(4) . . ?
O1 Dy O3 60.8(3) . . ?
O10 Dy O3 70.4(4) . . ?
O4 Dy O3 137.0(4) . . ?
O9 Dy Fe 154.0(3) . . ?
O6 Dy Fe 64.4(3) . . ?
O7 Dy Fe 125.7(3) . . ?
O8 Dy Fe 118.8(3) . . ?
O2 Dy Fe 34.0(2) . . ?
O1 Dy Fe 34.4(2) . . ?
O10 Dy Fe 81.6(3) . . ?
O4 Dy Fe 93.9(3) . . ?
O3 Dy Fe 94.6(3) . . ?
O2 Fe O1 83.7(4) . . ?
O2 Fe N2 89.2(4) . . ?
O1 Fe N2 170.7(5) . . ?
O2 Fe O5 91.1(4) . . ?
O1 Fe O5 87.9(4) . . ?
N2 Fe O5 86.3(5) . . ?
O2 Fe N1 171.2(5) . . ?
O1 Fe N1 88.5(5) . . ?
N2 Fe N1 98.2(6) . . ?
O5 Fe N1 84.6(5) . . ?
O2 Fe Cl 95.1(3) . . ?
O1 Fe Cl 96.5(3) . . ?
N2 Fe Cl 90.1(4) . . ?
O5 Fe Cl 172.8(4) . . ?
N1 Fe Cl 89.7(4) . . ?
O2 Fe Dy 41.6(3) . . ?
O1 Fe Dy 42.6(3) . . ?
N2 Fe Dy 129.3(3) . . ?
O5 Fe Dy 84.1(3) . . ?
N1 Fe Dy 130.0(5) . . ?
Cl Fe Dy 103.03(15) . . ?
C1A O9 Dy 136.6(13) . . ?
C78 O1 Fe 125.7(10) . . ?
C78 O1 Dy 126.9(10) . . ?
Fe O1 Dy 103.0(4) . . ?
C3S O4 C4 118.0(13) . . ?
C3S O4 Dy 117.4(8) . . ?
C4 O4 Dy 123.1(11) . . ?
C67 O3 C3 118.3(14) . . ?
C67 O3 Dy 117.9(10) . . ?
C3 O3 Dy 123.7(10) . . ?
C7S N2 C8S 116.2(15) . . ?
C7S N2 Fe 124.5(11) . . ?
C8S N2 Fe 119.3(11) . . ?
O1 C78 C67 118.1(15) . . ?
O1 C78 C44 122.7(16) . . ?
C67 C78 C44 118.8(15) . . ?
C78 C44 C5E 119.5(19) . . ?
C78 C44 C24 123.0(16) . . ?
C5E C44 C24 117.5(19) . . ?
C28 C4S C5S 120.7(17) . . ?
C28 C4S C7S 125.1(15) . . ?
C5S C4S C7S 114.1(18) . . ?
C11S C12S C27 119.0(16) . . ?
C3A O10 Dy 134.4(13) . . ?
C13 C3S C28 120.2(17) . . ?
C13 C3S O4 125.0(16) . . ?
C28 C3S O4 114.8(13) . . ?
C78 C67 O3 114.6(15) . . ?
C78 C67 C7E 122(2) . . ?
O3 C67 C7E 124(2) . . ?
C11S O7 Dy 132.5(12) . . ?
C3S C13 C6S 119.8(18) . . ?
C24 N1 C10S 122.7(17) . . ?
C24 N1 Fe 120.8(14) . . ?
C10S N1 Fe 116.4(13) . . ?
N1 C24 C44 129.2(18) . . ?
C1S O6 Dy 141.4(11) . . ?
O8 C27 C12S 128.3(18) . . ?
O8 C27 C18S 113.5(18) . . ?
C12S C27 C18S 118.2(17) . . ?
O2 C28 C4S 124.4(15) . . ?
O2 C28 C3S 116.8(14) . . ?
C4S C28 C3S 118.7(15) . . ?
C1S O5 Fe 125.4(11) . . ?
C27 O8 Dy 133.5(12) . . ?
C28 O2 Fe 122.0(9) . . ?
C28 O2 Dy 128.9(9) . . ?
Fe O2 Dy 104.4(4) . . ?
N2 C7S C4S 123.5(16) . . ?
C6S C5S C4S 120(2) . . ?
O5 C1S O6 123.8(15) . . ?
O5 C1S C2S 119.7(17) . . ?
O6 C1S C2S 116.5(18) . . ?
C10S C9S C8S 115.9(17) . . ?
C9S C10S N1 114.5(17) . . ?
C5S C6S C13 120.6(19) . . ?
C9S C8S N2 111.8(15) . . ?
F1 C18S F3 112(2) . . ?
F1 C18S F2 106(2) . . ?
F3 C18S F2 103(2) . . ?
F1 C18S C27 112.6(18) . . ?
F3 C18S C27 115(2) . . ?
F2 C18S C27 107.7(18) . . ?
O7 C11S C12S 130.7(17) . . ?
O7 C11S C5R 113.2(19) . . ?
C12S C11S C5R 116(2) . . ?
F5 C5R F4 104(2) . . ?
F5 C5R F6 106(2) . . ?
F4 C5R F6 103(3) . . ?
F5 C5R C11S 111(3) . . ?
F4 C5R C11S 118(2) . . ?
F6 C5R C11S 114(2) . . ?
F11 C56 F10 106(3) . . ?
F11 C56 F12 109(3) . . ?
F10 C56 F12 105(3) . . ?
F11 C56 C1A 116(3) . . ?
F10 C56 C1A 111(3) . . ?
F12 C56 C1A 110(2) . . ?
C6E C5E C44 120(2) . . ?
C67 C7E C6E 118(2) . . ?
C5E C6E C7E 122(2) . . ?
F5A C4A F1A 96(3) . . ?
F5A C4A F3A 102(4) . . ?
F1A C4A F3A 108(4) . . ?
F5A C4A C3A 112(3) . . ?
F1A C4A C3A 114(3) . . ?
F3A C4A C3A 121(2) . . ?
O10 C3A C2A 128.2(19) . . ?
O10 C3A C4A 118(2) . . ?
C2A C3A C4A 114(2) . . ?
C4A F3A F5A 39(2) . . ?
C1A C2A C3A 121.1(18) . . ?
O9 C1A C2A 126.9(17) . . ?
O9 C1A C56 115(2) . . ?
C2A C1A C56 118(2) . . ?
C4A F5A F3A 38.3(18) . . ?

_refine_diff_density_max         0.856
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.141

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_FeTb
_database_code_depnum_ccdc_archive 'CCDC 1916565'
loop_
_audit_author_name
_audit_author_address
'Catalin Maxim'
;University of Bucharest
Romania
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H25 Cl F12 Fe N2 O10 Tb'
_chemical_formula_weight         1063.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           '-P 2yab'

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

_cell_length_a                   16.9716(2)
_cell_length_b                   12.5632(3)
_cell_length_c                   18.5399(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.459(5)
_cell_angle_gamma                90
_cell_volume                     3910.03(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    62889
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      31.5

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_F_000             2084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.345
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'stoe ipds II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43354
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.025
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             6863
_reflns_number_gt                5170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0339P)²+14.2946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6863
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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
Tb Tb 0.63377(2) 0.00420(2) 0.26714(2) 0.03969(11) Uani 1 1 d . . . . .
Fe Fe 0.72470(5) -0.00856(6) 0.11340(4) 0.03829(19) Uani 1 1 d . . . . .
O10 O 0.5962(3) 0.0882(4) 0.3697(2) 0.0605(12) Uani 1 1 d . . . . .
O2 O 0.7567(2) -0.0160(3) 0.2201(2) 0.0427(9) Uani 1 1 d . . . . .
O4 O 0.5249(2) 0.1402(3) 0.2080(2) 0.0507(10) Uani 1 1 d . . . . .
O3 O 0.7676(3) 0.0136(4) 0.3583(2) 0.0615(12) Uani 1 1 d . . . . .
N2 N 0.6743(3) -0.0087(4) 0.0041(3) 0.0450(11) Uani 1 1 d . . . . .
C78 C 0.8301(3) -0.0027(4) 0.2553(4) 0.0482(15) Uani 1 1 d . . . . .
Cl Cl 0.76819(10) 0.16350(12) 0.10151(11) 0.0608(4) Uani 1 1 d . . . . .
C44 C 0.8989(4) -0.0114(5) 0.2213(4) 0.0585(18) Uani 1 1 d . . . . .
C4S C 0.5643(3) 0.1081(5) 0.0230(3) 0.0442(14) Uani 1 1 d . . . . .
C12S C 0.5135(4) -0.2155(5) 0.3371(4) 0.0591(17) Uani 1 1 d . . . . .
H12S H 0.4854 -0.2743 0.3502 0.071 Uiso 1 1 calc R U . . .
O9 O 0.6854(3) 0.1819(3) 0.2723(2) 0.0538(11) Uani 1 1 d . . . . .
C3S C 0.5173(3) 0.1581(4) 0.1347(3) 0.0431(13) Uani 1 1 d . . . . .
C3 C 0.7732(5) 0.0034(7) 0.4358(4) 0.086(3) Uani 1 1 d . . . . .
H17A H 0.8056 -0.0572 0.4519 0.129 Uiso 1 1 calc R U . . .
H17B H 0.7209 -0.0059 0.4487 0.129 Uiso 1 1 calc R U . . .
H17C H 0.7970 0.0665 0.4588 0.129 Uiso 1 1 calc R U . . .
C67 C 0.8381(4) 0.0170(5) 0.3296(4) 0.0568(17) Uani 1 1 d . . . . .
C4 C 0.4605(4) 0.1765(6) 0.2451(4) 0.071(2) Uani 1 1 d . . . . .
H4A H 0.4638 0.2524 0.2512 0.107 Uiso 1 1 calc R U . . .
H4B H 0.4646 0.1430 0.2920 0.107 Uiso 1 1 calc R U . . .
H4C H 0.4104 0.1583 0.2166 0.107 Uiso 1 1 calc R U . . .
O7 O 0.6382(3) -0.1290(4) 0.3567(2) 0.0584(11) Uani 1 1 d . . . . .
C13 C 0.4640(4) 0.2270(5) 0.0963(4) 0.0590(18) Uani 1 1 d . . . . .
H13 H 0.4313 0.2687 0.1209 0.071 Uiso 1 1 calc R U . . .
N1 N 0.8369(3) -0.0638(4) 0.0995(3) 0.0548(14) Uani 1 1 d . . . . .
C24 C 0.8974(4) -0.0498(6) 0.1487(5) 0.067(2) Uani 1 1 d . . . . .
H24 H 0.9466 -0.0669 0.1354 0.080 Uiso 1 1 calc R U . . .
O6 O 0.6326(3) -0.1637(3) 0.2108(2) 0.0527(11) Uani 1 1 d . . . . .
C27 C 0.4754(4) -0.1439(5) 0.2872(3) 0.0503(15) Uani 1 1 d . . . . .
C28 C 0.5701(3) 0.0992(4) 0.0984(3) 0.0392(13) Uani 1 1 d . . . . .
O5 O 0.6960(2) -0.1675(3) 0.1145(2) 0.0438(9) Uani 1 1 d . . . . .
O8 O 0.5037(2) -0.0630(3) 0.2616(2) 0.0512(10) Uani 1 1 d . . . . .
O1 O 0.6206(2) 0.0348(3) 0.1392(2) 0.0389(8) Uani 1 1 d . . . . .
C7S C 0.6131(4) 0.0456(5) -0.0199(3) 0.0517(15) Uani 1 1 d . . . . .
H7S H 0.5977 0.0456 -0.0701 0.062 Uiso 1 1 calc R U . . .
C5S C 0.5064(4) 0.1741(6) -0.0154(4) 0.0614(19) Uani 1 1 d . . . . .
H5S H 0.5003 0.1767 -0.0660 0.074 Uiso 1 1 calc R U . . .
F3 F 0.3540(3) -0.2389(5) 0.2879(4) 0.126(2) Uani 1 1 d . . . . .
F4 F 0.5801(4) -0.3512(5) 0.4447(3) 0.131(2) Uani 1 1 d . . . . .
C1S C 0.6626(3) -0.2111(4) 0.1634(3) 0.0406(13) Uani 1 1 d . . . . .
C9S C 0.8029(5) -0.0582(7) -0.0354(4) 0.075(2) Uani 1 1 d . . . . .
H9S1 H 0.8155 0.0171 -0.0307 0.090 Uiso 1 1 calc R U . . .
H9S2 H 0.8236 -0.0840 -0.0782 0.090 Uiso 1 1 calc R U . . .
F1 F 0.3465(3) -0.0792(5) 0.2564(5) 0.167(4) Uani 1 1 d . . . . .
C10S C 0.8472(5) -0.1153(6) 0.0312(5) 0.076(2) Uani 1 1 d . . . . .
H10A H 0.8282 -0.1881 0.0318 0.091 Uiso 1 1 calc R U . . .
H10B H 0.9036 -0.1177 0.0272 0.091 Uiso 1 1 calc R U . . .
C16S C 0.6115(4) 0.1760(6) 0.4015(4) 0.0622(18) Uani 1 1 d . . . . .
C2S C 0.6566(5) -0.3303(5) 0.1620(4) 0.067(2) Uani 1 1 d . . . . .
H2S1 H 0.6635 -0.3570 0.2110 0.101 Uiso 1 1 calc R U . . .
H2S2 H 0.6974 -0.3591 0.1368 0.101 Uiso 1 1 calc R U . . .
H2S3 H 0.6052 -0.3510 0.1372 0.101 Uiso 1 1 calc R U . . .
C6S C 0.4588(4) 0.2348(6) 0.0215(5) 0.071(2) Uani 1 1 d . . . . .
H6S H 0.4226 0.2819 -0.0041 0.085 Uiso 1 1 calc R U . . .
C8S C 0.7136(5) -0.0697(6) -0.0486(4) 0.0665(19) Uani 1 1 d . . . . .
H8S1 H 0.6937 -0.0456 -0.0975 0.080 Uiso 1 1 calc R U . . .
H8S2 H 0.7000 -0.1444 -0.0454 0.080 Uiso 1 1 calc R U . . .
C18S C 0.3884(5) -0.1632(6) 0.2568(5) 0.073(2) Uani 1 1 d . . . . .
F2 F 0.3816(4) -0.1936(6) 0.1882(4) 0.142(3) Uani 1 1 d . . . . .
C15S C 0.6536(5) 0.2599(6) 0.3804(4) 0.070(2) Uani 1 1 d . . . . .
H15S H 0.6604 0.3206 0.4094 0.084 Uiso 1 1 calc R U . . .
C11S C 0.5924(4) -0.2023(5) 0.3681(3) 0.0549(16) Uani 1 1 d . . . . .
C14S C 0.6865(4) 0.2562(5) 0.3161(4) 0.0600(18) Uani 1 1 d . . . . .
F6 F 0.6674(5) -0.2434(5) 0.4799(4) 0.164(4) Uani 1 1 d . . . . .
F12 F 0.5013(5) 0.1684(9) 0.4618(5) 0.196(5) Uani 1 1 d . . . . .
F5 F 0.6789(6) -0.3427(7) 0.3933(5) 0.203(5) Uani 1 1 d . . . . .
F11 F 0.5855(6) 0.2777(7) 0.5034(4) 0.193(4) Uani 1 1 d . . . . .
F7 F 0.7162(13) 0.3796(10) 0.2349(6) 0.341(13) Uani 1 1 d . . . . .
C5R C 0.6319(7) -0.2846(8) 0.4212(5) 0.090(3) Uani 1 1 d . . . . .
F9 F 0.7198(7) 0.4358(6) 0.3287(7) 0.259(7) Uani 1 1 d . . . . .
F10 F 0.6032(8) 0.1174(9) 0.5179(4) 0.218(5) Uani 1 1 d . . . . .
C57 C 0.7291(9) 0.3545(8) 0.2986(9) 0.124(5) Uani 1 1 d . . . . .
C56 C 0.5750(8) 0.1889(11) 0.4713(6) 0.111(4) Uani 1 1 d . . . . .
F8 F 0.7969(7) 0.3416(9) 0.2958(12) 0.344(12) Uani 1 1 d . . . . .
C5E C 0.9734(4) 0.0066(6) 0.2650(6) 0.082(3) Uani 1 1 d . . . . .
H5E H 1.0196 0.0006 0.2438 0.099 Uiso 1 1 calc R U . . .
C7E C 0.9120(5) 0.0370(7) 0.3706(5) 0.079(2) Uani 1 1 d . . . . .
H7E H 0.9163 0.0533 0.4199 0.095 Uiso 1 1 calc R U . . .
C6E C 0.9796(5) 0.0322(7) 0.3361(6) 0.088(3) Uani 1 1 d . . . . .
H6E H 1.0294 0.0468 0.3625 0.105 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb O10 2.344(4) . ?
Tb O7 2.350(4) . ?
Tb O8 2.352(4) . ?
Tb O6 2.352(4) . ?
Tb O1 2.381(4) . ?
Tb O2 2.391(4) . ?
Tb O9 2.395(4) . ?
Tb O3 2.627(4) . ?
Tb O4 2.634(4) . ?
Tb Fe 3.4388(9) . ?
Fe O1 1.975(4) . ?
Fe O2 1.975(4) . ?
Fe O5 2.055(4) . ?
Fe N1 2.078(5) . ?
Fe N2 2.081(5) . ?
Fe Cl 2.3052(16) . ?
O10 C16S 1.260(8) . ?
O2 C78 1.329(7) . ?
O4 C3S 1.365(7) . ?
O4 C4 1.448(7) . ?
O3 C67 1.379(9) . ?
O3 C3 1.432(8) . ?
N2 C7S 1.267(8) . ?
N2 C8S 1.475(8) . ?
C78 C67 1.386(10) . ?
C78 C44 1.411(10) . ?
C44 C5E 1.416(10) . ?
C44 C24 1.426(11) . ?
C4S C28 1.392(8) . ?
C4S C5S 1.397(8) . ?
C4S C7S 1.459(9) . ?
C12S C27 1.381(9) . ?
C12S C11S 1.388(10) . ?
O9 C14S 1.236(8) . ?
C3S C13 1.373(8) . ?
C3S C28 1.408(8) . ?
C67 C7E 1.391(9) . ?
O7 C11S 1.243(8) . ?
C13 C6S 1.382(10) . ?
N1 C24 1.281(9) . ?
N1 C10S 1.455(9) . ?
O6 C1S 1.232(7) . ?
C27 O8 1.247(7) . ?
C27 C18S 1.521(10) . ?
C28 O1 1.330(6) . ?
O5 C1S 1.264(7) . ?
C5S C6S 1.365(11) . ?
F3 C18S 1.294(9) . ?
F4 C5R 1.331(10) . ?
C1S C2S 1.501(8) . ?
C9S C8S 1.506(11) . ?
C9S C10S 1.527(11) . ?
F1 C18S 1.272(9) . ?
C16S C15S 1.363(10) . ?
C16S C56 1.523(11) . ?
C18S F2 1.317(10) . ?
C15S C14S 1.388(10) . ?
C11S C5R 1.515(10) . ?
C14S C57 1.491(11) . ?
F6 C5R 1.273(11) . ?
F12 C56 1.264(13) . ?
F5 C5R 1.249(12) . ?
F11 C56 1.266(12) . ?
F7 C57 1.209(16) . ?
F7 F8 1.71(2) . ?
F9 C57 1.186(11) . ?
F10 C56 1.289(15) . ?
C57 F8 1.169(15) . ?
C5E C6E 1.346(13) . ?
C7E C6E 1.395(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Tb O7 74.43(16) . . ?
O10 Tb O8 80.31(16) . . ?
O7 Tb O8 73.00(15) . . ?
O10 Tb O6 141.12(15) . . ?
O7 Tb O6 70.90(15) . . ?
O8 Tb O6 73.27(15) . . ?
O10 Tb O1 137.62(14) . . ?
O7 Tb O1 143.83(14) . . ?
O8 Tb O1 93.67(14) . . ?
O6 Tb O1 73.09(14) . . ?
O10 Tb O2 134.42(15) . . ?
O7 Tb O2 104.10(15) . . ?
O8 Tb O2 144.12(14) . . ?
O6 Tb O2 72.18(14) . . ?
O1 Tb O2 67.23(12) . . ?
O10 Tb O9 71.89(15) . . ?
O7 Tb O9 131.44(15) . . ?
O8 Tb O9 132.19(14) . . ?
O6 Tb O9 146.39(14) . . ?
O1 Tb O9 82.51(14) . . ?
O2 Tb O9 77.28(13) . . ?
O10 Tb O3 76.72(16) . . ?
O7 Tb O3 69.08(15) . . ?
O8 Tb O3 139.62(15) . . ?
O6 Tb O3 106.03(15) . . ?
O1 Tb O3 125.42(14) . . ?
O2 Tb O3 61.37(14) . . ?
O9 Tb O3 69.87(15) . . ?
O10 Tb O4 77.75(15) . . ?
O7 Tb O4 134.68(15) . . ?
O8 Tb O4 67.55(13) . . ?
O6 Tb O4 115.93(15) . . ?
O1 Tb O4 61.52(12) . . ?
O2 Tb O4 120.88(13) . . ?
O9 Tb O4 69.00(14) . . ?
O3 Tb O4 136.52(14) . . ?
O10 Tb Fe 154.46(11) . . ?
O7 Tb Fe 125.50(12) . . ?
O8 Tb Fe 118.67(11) . . ?
O6 Tb Fe 64.26(10) . . ?
O1 Tb Fe 33.87(8) . . ?
O2 Tb Fe 33.94(9) . . ?
O9 Tb Fe 82.57(10) . . ?
O3 Tb Fe 94.84(11) . . ?
O4 Tb Fe 93.33(9) . . ?
O1 Fe O2 83.95(15) . . ?
O1 Fe O5 92.54(15) . . ?
O2 Fe O5 88.59(16) . . ?
O1 Fe N1 172.50(19) . . ?
O2 Fe N1 89.2(2) . . ?
O5 Fe N1 84.20(18) . . ?
O1 Fe N2 88.97(18) . . ?
O2 Fe N2 171.39(17) . . ?
O5 Fe N2 86.82(17) . . ?
N1 Fe N2 97.6(2) . . ?
O1 Fe Cl 94.30(12) . . ?
O2 Fe Cl 95.45(12) . . ?
O5 Fe Cl 172.38(12) . . ?
N1 Fe Cl 89.39(15) . . ?
N2 Fe Cl 89.95(14) . . ?
O1 Fe Tb 42.22(11) . . ?
O2 Fe Tb 42.53(11) . . ?
O5 Fe Tb 84.36(11) . . ?
N1 Fe Tb 130.51(17) . . ?
N2 Fe Tb 129.58(14) . . ?
Cl Fe Tb 102.98(5) . . ?
C16S O10 Tb 135.4(4) . . ?
C78 O2 Fe 125.9(4) . . ?
C78 O2 Tb 127.8(4) . . ?
Fe O2 Tb 103.53(15) . . ?
C3S O4 C4 116.9(5) . . ?
C3S O4 Tb 118.6(3) . . ?
C4 O4 Tb 122.6(4) . . ?
C67 O3 C3 117.2(6) . . ?
C67 O3 Tb 118.0(4) . . ?
C3 O3 Tb 124.4(5) . . ?
C7S N2 C8S 118.4(6) . . ?
C7S N2 Fe 122.6(4) . . ?
C8S N2 Fe 118.9(4) . . ?
O2 C78 C67 117.3(6) . . ?
O2 C78 C44 123.2(6) . . ?
C67 C78 C44 119.5(6) . . ?
C78 C44 C5E 117.3(8) . . ?
C78 C44 C24 123.2(6) . . ?
C5E C44 C24 119.0(7) . . ?
C28 C4S C5S 120.0(6) . . ?
C28 C4S C7S 122.8(5) . . ?
C5S C4S C7S 117.1(6) . . ?
C27 C12S C11S 121.8(6) . . ?
C14S O9 Tb 134.5(4) . . ?
O4 C3S C13 125.3(6) . . ?
O4 C3S C28 114.6(5) . . ?
C13 C3S C28 120.0(6) . . ?
O3 C67 C7E 124.0(7) . . ?
O3 C67 C78 114.5(5) . . ?
C7E C67 C78 121.6(7) . . ?
C11S O7 Tb 133.8(4) . . ?
C3S C13 C6S 120.4(7) . . ?
C24 N1 C10S 119.6(6) . . ?
C24 N1 Fe 121.2(5) . . ?
C10S N1 Fe 119.1(5) . . ?
N1 C24 C44 128.3(6) . . ?
C1S O6 Tb 140.6(4) . . ?
O8 C27 C12S 128.2(6) . . ?
O8 C27 C18S 113.3(6) . . ?
C12S C27 C18S 118.5(6) . . ?
O1 C28 C4S 124.4(5) . . ?
O1 C28 C3S 116.7(5) . . ?
C4S C28 C3S 118.8(5) . . ?
C1S O5 Fe 124.0(4) . . ?
C27 O8 Tb 133.4(4) . . ?
C28 O1 Fe 123.7(3) . . ?
C28 O1 Tb 128.6(3) . . ?
Fe O1 Tb 103.91(15) . . ?
N2 C7S C4S 127.0(6) . . ?
C6S C5S C4S 120.0(7) . . ?
O6 C1S O5 125.4(5) . . ?
O6 C1S C2S 117.4(5) . . ?
O5 C1S C2S 117.1(5) . . ?
C8S C9S C10S 116.7(6) . . ?
N1 C10S C9S 112.7(6) . . ?
O10 C16S C15S 128.5(6) . . ?
O10 C16S C56 114.1(7) . . ?
C15S C16S C56 117.3(8) . . ?
C5S C6S C13 120.5(6) . . ?
N2 C8S C9S 112.6(6) . . ?
F1 C18S F3 109.0(7) . . ?
F1 C18S F2 105.3(9) . . ?
F3 C18S F2 103.6(7) . . ?
F1 C18S C27 112.4(6) . . ?
F3 C18S C27 115.4(7) . . ?
F2 C18S C27 110.2(7) . . ?
C16S C15S C14S 121.0(6) . . ?
O7 C11S C12S 127.4(6) . . ?
O7 C11S C5R 112.9(7) . . ?
C12S C11S C5R 119.7(7) . . ?
O9 C14S C15S 128.3(7) . . ?
O9 C14S C57 116.2(7) . . ?
C15S C14S C57 115.4(7) . . ?
C57 F7 F8 43.1(8) . . ?
F5 C5R F6 110.0(11) . . ?
F5 C5R F4 105.1(9) . . ?
F6 C5R F4 103.2(8) . . ?
F5 C5R C11S 112.2(8) . . ?
F6 C5R C11S 112.8(8) . . ?
F4 C5R C11S 113.0(8) . . ?
F8 C57 F9 110.0(15) . . ?
F8 C57 F7 91.8(13) . . ?
F9 C57 F7 102.5(15) . . ?
F8 C57 C14S 114.0(12) . . ?
F9 C57 C14S 120.4(9) . . ?
F7 C57 C14S 113.9(13) . . ?
F12 C56 F11 108.3(12) . . ?
F12 C56 F10 102.4(12) . . ?
F11 C56 F10 106.7(12) . . ?
F12 C56 C16S 112.2(10) . . ?
F11 C56 C16S 116.5(10) . . ?
F10 C56 C16S 109.8(11) . . ?
C57 F8 F7 45.0(10) . . ?
C6E C5E C44 122.3(8) . . ?
C67 C7E C6E 118.6(8) . . ?
C5E C6E C7E 120.5(7) . . ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.113

_shelxl_version_number           2013-4

