# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_201123a
_database_code_depnum_ccdc_archive 'CCDC 2173313'
loop_
_audit_author_name
_audit_author_address
'Shan-Shan Liu'
;Beijing Institute of Petrochemical Technology
China
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H32 F9 N2 O6 Tb'
_chemical_formula_weight         1134.73

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

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

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

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

_cell_length_a                   10.0623(8)
_cell_length_b                   11.4487(9)
_cell_length_c                   23.2164(17)
_cell_angle_alpha                87.737(3)
_cell_angle_beta                 79.678(2)
_cell_angle_gamma                64.6350(10)
_cell_volume                     2375.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1643
_cell_measurement_theta_min      2.285
_cell_measurement_theta_max      27.068

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.578
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8333
_exptl_absorpt_correction_T_max  0.9396
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11679
_diffrn_reflns_av_unetI/netI     0.1935
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.970
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             8185
_reflns_number_gt                4015
_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-2019/2 (Sheldrick, 2019)'
_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)+(0.0003P)²] 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         8185
_refine_ls_number_parameters     679
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.948
_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
Tb1 Tb 0.42554(6) 0.15094(5) 0.72228(2) 0.05019(16) Uani 1 1 d . . . . .
F1 F 0.214(2) 0.5640(13) 0.8405(4) 0.129(5) Uani 0.74(2) 1 d D U P A 1
F2 F 0.230(2) 0.6936(13) 0.7719(11) 0.123(5) Uani 0.74(2) 1 d D U P A 1
F3 F 0.0691(11) 0.6196(14) 0.7796(7) 0.128(5) Uani 0.74(2) 1 d D U P A 1
F4 F 1.0446(7) -0.1816(7) 0.6478(4) 0.105(3) Uani 0.917(9) 1 d D U P B 1
F5 F 0.8971(9) -0.1271(7) 0.5887(3) 0.099(3) Uani 0.917(9) 1 d D U P B 1
F6 F 0.8836(10) -0.2592(7) 0.6543(4) 0.112(3) Uani 0.917(9) 1 d D U P B 1
F7 F 0.5323(16) -0.3367(12) 0.8230(5) 0.111(3) Uani 0.87(3) 1 d D U P C 1
F8 F 0.536(2) -0.3130(11) 0.7303(5) 0.120(4) Uani 0.87(3) 1 d D U P C 1
F9 F 0.7126(9) -0.3083(8) 0.7693(7) 0.104(4) Uani 0.87(3) 1 d D U P C 1
F1' F 0.301(4) 0.564(4) 0.8248(13) 0.129(5) Uani 0.26(2) 1 d D . P A 2
F2' F 0.184(6) 0.702(3) 0.763(3) 0.123(5) Uani 0.26(2) 1 d D . P A 2
F3' F 0.086(3) 0.580(4) 0.8110(18) 0.128(5) Uani 0.26(2) 1 d D . P A 2
F4' F 1.013(7) -0.154(8) 0.602(2) 0.105(3) Uani 0.083(9) 1 d D . P B 2
F5' F 0.835(8) -0.207(8) 0.619(3) 0.099(3) Uani 0.083(9) 1 d D . P B 2
F6' F 0.976(9) -0.243(5) 0.680(3) 0.112(3) Uani 0.083(9) 1 d D . P B 2
F7' F 0.585(9) -0.356(8) 0.821(3) 0.111(3) Uani 0.13(3) 1 d D . P C 2
F8' F 0.457(7) -0.275(7) 0.750(3) 0.120(4) Uani 0.13(3) 1 d D . P C 2
F9' F 0.690(5) -0.306(7) 0.738(3) 0.104(4) Uani 0.13(3) 1 d D . P C 2
N1 N 0.3581(9) 0.0650(7) 0.6361(3) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.1456(8) 0.2247(7) 0.7240(3) 0.055(2) Uani 1 1 d . . . . .
O1 O 0.3069(7) 0.3646(6) 0.7599(3) 0.0568(19) Uani 1 1 d . . . . .
O2 O 0.4744(7) 0.2810(5) 0.6498(2) 0.0535(17) Uani 1 1 d . . . . .
O3 O 0.6648(8) 0.0214(6) 0.6697(2) 0.068(2) Uani 1 1 d . . . . .
O4 O 0.6023(7) 0.1561(6) 0.7727(2) 0.067(2) Uani 1 1 d . . . . .
O5 O 0.4758(7) -0.0625(6) 0.7411(3) 0.066(2) Uani 1 1 d . . . . .
O6 O 0.3298(7) 0.1416(5) 0.8200(2) 0.0604(19) Uani 1 1 d . . . . .
C1 C 0.2135(13) 0.5839(10) 0.7838(4) 0.099(4) Uani 1 1 d D U . . .
C2 C 0.3090(10) 0.4683(10) 0.7422(4) 0.052(3) Uani 1 1 d . . . . .
C3 C 0.3862(10) 0.4909(8) 0.6919(4) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.383009 0.572967 0.686708 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4719(11) 0.3926(10) 0.6468(4) 0.054(3) Uani 1 1 d . . . . .
C5 C 0.6148(10) 0.5141(8) 0.5925(4) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.589648 0.566089 0.626147 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5628(10) 0.4197(8) 0.5933(4) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.5994(10) 0.3425(8) 0.5414(4) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.565879 0.278558 0.540766 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6843(11) 0.3622(9) 0.4921(4) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.708273 0.310760 0.458418 0.070 Uiso 1 1 calc R U . . .
C9 C 0.7361(11) 0.4598(9) 0.4918(4) 0.055(3) Uani 1 1 d . . . . .
C10 C 0.7033(10) 0.5338(9) 0.5432(4) 0.054(3) Uani 1 1 d . . . . .
C11 C 0.7570(12) 0.6293(9) 0.5424(5) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.736512 0.679024 0.576333 0.085 Uiso 1 1 calc R U . . .
C12 C 0.8376(13) 0.6502(11) 0.4933(6) 0.094(4) Uani 1 1 d . . . . .
H12 H 0.873834 0.712352 0.494166 0.113 Uiso 1 1 calc R U . . .
C13 C 0.8670(12) 0.5782(12) 0.4409(5) 0.083(4) Uani 1 1 d . . . . .
H13 H 0.919745 0.594723 0.406869 0.100 Uiso 1 1 calc R U . . .
C14 C 0.8178(11) 0.4846(10) 0.4403(5) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.837963 0.436489 0.405819 0.081 Uiso 1 1 calc R U . . .
C15 C 0.9020(10) -0.1496(10) 0.6451(4) 0.076(3) Uani 1 1 d D U . . .
C16 C 0.7883(12) -0.0414(9) 0.6860(4) 0.055(3) Uani 1 1 d . . . . .
C17 C 0.8293(11) -0.0189(8) 0.7372(4) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.923621 -0.073247 0.744833 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7337(11) 0.0822(9) 0.7774(4) 0.049(3) Uani 1 1 d . . . . .
C19 C 0.6787(10) 0.1935(8) 0.8745(3) 0.048(3) Uani 1 1 d . . . . .
H19 H 0.581202 0.237316 0.867890 0.058 Uiso 1 1 calc R U . . .
C20 C 0.7849(10) 0.1060(8) 0.8328(4) 0.050(3) Uani 1 1 d . . . . .
C21 C 0.9342(10) 0.0406(8) 0.8407(4) 0.056(3) Uani 1 1 d . . . . .
H21 H 1.006804 -0.018392 0.812251 0.067 Uiso 1 1 calc R U . . .
C22 C 0.9702(11) 0.0670(9) 0.8925(4) 0.063(3) Uani 1 1 d . . . . .
H22 H 1.068949 0.024975 0.897910 0.076 Uiso 1 1 calc R U . . .
C23 C 0.8650(11) 0.1533(9) 0.9364(4) 0.052(3) Uani 1 1 d . . . . .
C24 C 0.7150(11) 0.2189(8) 0.9285(4) 0.050(3) Uani 1 1 d . . . . .
C25 C 0.6058(11) 0.3057(9) 0.9730(4) 0.060(3) Uani 1 1 d . . . . .
H25 H 0.507664 0.350812 0.967145 0.072 Uiso 1 1 calc R U . . .
C26 C 0.6442(12) 0.3236(8) 1.0249(4) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.572001 0.379676 1.054321 0.077 Uiso 1 1 calc R U . . .
C27 C 0.7931(14) 0.2567(10) 1.0330(5) 0.074(3) Uani 1 1 d . . . . .
H27 H 0.817885 0.267889 1.068445 0.089 Uiso 1 1 calc R U . . .
C28 C 0.9006(12) 0.1769(10) 0.9908(4) 0.071(3) Uani 1 1 d . . . . .
H28 H 0.998967 0.136661 0.996838 0.085 Uiso 1 1 calc R U . . .
C29 C 0.5625(12) -0.2698(11) 0.7781(4) 0.078(3) Uani 1 1 d D U . . .
C30 C 0.4815(11) -0.1229(9) 0.7875(4) 0.057(3) Uani 1 1 d . . . . .
C31 C 0.4319(10) -0.0754(8) 0.8455(4) 0.059(3) Uani 1 1 d . . . . .
H31 H 0.445113 -0.132917 0.875681 0.071 Uiso 1 1 calc R U . . .
C32 C 0.3609(10) 0.0608(10) 0.8591(4) 0.047(3) Uani 1 1 d . . . . .
C33 C 0.2682(9) 0.2425(8) 0.9325(4) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.260456 0.296340 0.900980 0.061 Uiso 1 1 calc R U . . .
C34 C 0.3163(10) 0.1113(9) 0.9215(4) 0.046(2) Uani 1 1 d . . . . .
C35 C 0.3268(9) 0.0338(8) 0.9705(4) 0.050(3) Uani 1 1 d . . . . .
H35 H 0.359557 -0.054697 0.964207 0.060 Uiso 1 1 calc R U . . .
C36 C 0.2904(10) 0.0832(9) 1.0279(4) 0.054(3) Uani 1 1 d . . . . .
H36 H 0.297247 0.029408 1.059365 0.064 Uiso 1 1 calc R U . . .
C37 C 0.2427(10) 0.2176(10) 1.0368(4) 0.049(2) Uani 1 1 d . . . . .
C38 C 0.2309(9) 0.2972(9) 0.9895(4) 0.047(3) Uani 1 1 d . . . . .
C39 C 0.1882(10) 0.4316(9) 0.9995(4) 0.065(3) Uani 1 1 d . . . . .
H39 H 0.182709 0.484913 0.967908 0.078 Uiso 1 1 calc R U . . .
C40 C 0.1555(11) 0.4825(10) 1.0550(5) 0.075(3) Uani 1 1 d . . . . .
H40 H 0.128038 0.570116 1.061359 0.090 Uiso 1 1 calc R U . . .
C41 C 0.1635(12) 0.4020(12) 1.1022(4) 0.076(4) Uani 1 1 d . . . . .
H41 H 0.139879 0.437433 1.140071 0.091 Uiso 1 1 calc R U . . .
C42 C 0.2051(11) 0.2725(10) 1.0943(4) 0.068(3) Uani 1 1 d . . . . .
H42 H 0.208659 0.220833 1.126462 0.082 Uiso 1 1 calc R U . . .
C43 C 0.4563(11) -0.0183(9) 0.5965(4) 0.071(3) Uani 1 1 d . . . . .
H43 H 0.556110 -0.045757 0.599460 0.085 Uiso 1 1 calc R U . . .
C44 C 0.4273(13) -0.0720(10) 0.5489(4) 0.083(4) Uani 1 1 d . . . . .
H44 H 0.503286 -0.133448 0.522276 0.099 Uiso 1 1 calc R U . . .
C45 C 0.2794(14) -0.0270(9) 0.5448(4) 0.072(3) Uani 1 1 d . . . . .
H45 H 0.255108 -0.057644 0.513624 0.086 Uiso 1 1 calc R U . . .
C46 C 0.1624(13) 0.0632(9) 0.5855(4) 0.057(3) Uani 1 1 d . . . . .
C47 C 0.2125(12) 0.1034(8) 0.6325(4) 0.052(3) Uani 1 1 d . . . . .
C48 C 0.0952(11) 0.1919(8) 0.6777(4) 0.048(3) Uani 1 1 d . . . . .
C49 C -0.0559(12) 0.2322(9) 0.6758(5) 0.060(3) Uani 1 1 d . . . . .
C50 C -0.1602(12) 0.3140(9) 0.7217(5) 0.076(3) Uani 1 1 d . . . . .
H50 H -0.261820 0.345461 0.721051 0.091 Uiso 1 1 calc R U . . .
C51 C -0.1140(12) 0.3484(9) 0.7676(5) 0.078(3) Uani 1 1 d . . . . .
H51 H -0.183518 0.402189 0.798377 0.094 Uiso 1 1 calc R U . . .
C52 C 0.0404(12) 0.3011(9) 0.7677(4) 0.063(3) Uani 1 1 d . . . . .
H52 H 0.070836 0.323726 0.799313 0.076 Uiso 1 1 calc R U . . .
C53 C 0.0083(12) 0.1094(11) 0.5844(5) 0.085(4) Uani 1 1 d . . . . .
H53 H -0.021544 0.083097 0.553530 0.102 Uiso 1 1 calc R U . . .
C54 C -0.0952(13) 0.1898(10) 0.6264(5) 0.086(4) Uani 1 1 d . . . . .
H54 H -0.195615 0.219360 0.623919 0.103 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
Tb1 O5 2.313(6) . ?
Tb1 O6 2.318(6) . ?
Tb1 O4 2.320(6) . ?
Tb1 O2 2.329(6) . ?
Tb1 O1 2.338(6) . ?
Tb1 O3 2.349(7) . ?
Tb1 N2 2.564(7) . ?
Tb1 N1 2.578(7) . ?
F1 C1 1.326(9) . ?
F2 C1 1.345(9) . ?
F3 C1 1.352(9) . ?
F4 C15 1.334(8) . ?
F5 C15 1.330(8) . ?
F6 C15 1.348(8) . ?
F7 C29 1.339(8) . ?
F8 C29 1.347(8) . ?
F9 C29 1.358(8) . ?
F1' C1 1.358(10) . ?
F2' C1 1.341(10) . ?
F3' C1 1.344(10) . ?
F4' C15 1.346(10) . ?
F5' C15 1.347(10) . ?
F6' C15 1.352(10) . ?
F7' C29 1.346(10) . ?
F8' C29 1.354(10) . ?
F9' C29 1.349(10) . ?
N1 C43 1.292(9) . ?
N1 C47 1.355(11) . ?
N2 C52 1.344(10) . ?
N2 C48 1.394(10) . ?
O1 C2 1.249(10) . ?
O2 C4 1.266(9) . ?
O3 C16 1.260(10) . ?
O4 C18 1.249(9) . ?
O5 C30 1.253(9) . ?
O6 C32 1.251(9) . ?
C1 C2 1.513(13) . ?
C2 C3 1.363(11) . ?
C3 C4 1.430(11) . ?
C3 H3 0.9300 . ?
C4 C6 1.510(11) . ?
C5 C6 1.386(11) . ?
C5 C10 1.393(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.419(9) . ?
C7 C8 1.372(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.421(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(11) . ?
C9 C14 1.416(12) . ?
C10 C11 1.410(12) . ?
C11 C12 1.350(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.411(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.495(12) . ?
C16 C17 1.393(11) . ?
C17 C18 1.396(10) . ?
C17 H17 0.9300 . ?
C18 C20 1.541(11) . ?
C19 C20 1.368(10) . ?
C19 C24 1.440(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.406(10) . ?
C21 C22 1.396(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.411(11) . ?
C23 C28 1.439(11) . ?
C24 C25 1.414(11) . ?
C25 C26 1.378(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.405(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.345(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.526(12) . ?
C30 C31 1.395(11) . ?
C31 C32 1.430(10) . ?
C31 H31 0.9300 . ?
C32 C34 1.500(10) . ?
C33 C34 1.386(10) . ?
C33 C38 1.404(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.404(10) . ?
C35 C36 1.392(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.414(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(11) . ?
C37 C42 1.414(11) . ?
C38 C39 1.426(10) . ?
C39 C40 1.359(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.395(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.368(11) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.416(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.371(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.407(11) . ?
C45 H45 0.9300 . ?
C46 C53 1.413(12) . ?
C46 C47 1.447(11) . ?
C47 C48 1.462(11) . ?
C48 C49 1.395(12) . ?
C49 C50 1.397(12) . ?
C49 C54 1.441(12) . ?
C50 C51 1.370(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.409(12) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.330(12) . ?
C53 H53 0.9300 . ?
C54 H54 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
O5 Tb1 O6 72.0(2) . . ?
O5 Tb1 O4 94.8(2) . . ?
O6 Tb1 O4 75.5(2) . . ?
O5 Tb1 O2 141.96(19) . . ?
O6 Tb1 O2 145.65(19) . . ?
O4 Tb1 O2 92.4(2) . . ?
O5 Tb1 O1 145.8(2) . . ?
O6 Tb1 O1 74.0(2) . . ?
O4 Tb1 O1 79.2(2) . . ?
O2 Tb1 O1 72.2(2) . . ?
O5 Tb1 O3 72.5(2) . . ?
O6 Tb1 O3 128.2(2) . . ?
O4 Tb1 O3 71.4(2) . . ?
O2 Tb1 O3 74.7(2) . . ?
O1 Tb1 O3 134.1(2) . . ?
O5 Tb1 N2 95.3(2) . . ?
O6 Tb1 N2 76.2(2) . . ?
O4 Tb1 N2 145.2(2) . . ?
O2 Tb1 N2 99.8(2) . . ?
O1 Tb1 N2 73.9(2) . . ?
O3 Tb1 N2 143.3(2) . . ?
O5 Tb1 N1 74.2(2) . . ?
O6 Tb1 N1 124.1(2) . . ?
O4 Tb1 N1 150.5(2) . . ?
O2 Tb1 N1 81.4(2) . . ?
O1 Tb1 N1 125.0(2) . . ?
O3 Tb1 N1 79.2(2) . . ?
N2 Tb1 N1 64.2(2) . . ?
C43 N1 C47 116.9(8) . . ?
C43 N1 Tb1 123.5(6) . . ?
C47 N1 Tb1 119.6(6) . . ?
C52 N2 C48 116.7(8) . . ?
C52 N2 Tb1 122.2(7) . . ?
C48 N2 Tb1 121.0(6) . . ?
C2 O1 Tb1 134.0(6) . . ?
C4 O2 Tb1 137.5(6) . . ?
C16 O3 Tb1 131.7(6) . . ?
C18 O4 Tb1 136.2(6) . . ?
C30 O5 Tb1 132.7(6) . . ?
C32 O6 Tb1 136.6(6) . . ?
F2' C1 F3' 109.8(18) . . ?
F1 C1 F2 108.3(13) . . ?
F1 C1 F3 103.1(11) . . ?
F2 C1 F3 102.3(13) . . ?
F2' C1 F1' 108.1(18) . . ?
F3' C1 F1' 107.2(16) . . ?
F1 C1 C2 116.5(10) . . ?
F2' C1 C2 118(4) . . ?
F3' C1 C2 112(2) . . ?
F2 C1 C2 116.9(14) . . ?
F3 C1 C2 107.8(9) . . ?
F1' C1 C2 101.0(18) . . ?
O1 C2 C3 129.4(9) . . ?
O1 C2 C1 114.2(9) . . ?
C3 C2 C1 116.3(9) . . ?
C2 C3 C4 122.2(9) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
O2 C4 C3 121.9(9) . . ?
O2 C4 C6 117.7(9) . . ?
C3 C4 C6 120.4(9) . . ?
C6 C5 C10 122.4(9) . . ?
C6 C5 H5 118.8 . . ?
C10 C5 H5 118.8 . . ?
C5 C6 C7 118.3(9) . . ?
C5 C6 C4 123.5(8) . . ?
C7 C6 C4 118.2(8) . . ?
C8 C7 C6 120.1(9) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 121.1(9) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C14 119.8(10) . . ?
C10 C9 C8 118.9(9) . . ?
C14 C9 C8 121.3(10) . . ?
C5 C10 C9 119.1(9) . . ?
C5 C10 C11 122.6(10) . . ?
C9 C10 C11 118.3(10) . . ?
C12 C11 C10 121.5(11) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 120.3(12) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.7(11) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 120.4(11) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
F5 C15 F4 103.0(7) . . ?
F4' C15 F5' 102(3) . . ?
F5 C15 F6 105.5(9) . . ?
F4 C15 F6 105.8(9) . . ?
F4' C15 F6' 102(3) . . ?
F5' C15 F6' 102(3) . . ?
F5 C15 C16 114.2(8) . . ?
F4 C15 C16 116.0(8) . . ?
F4' C15 C16 131(4) . . ?
F5' C15 C16 111(3) . . ?
F6 C15 C16 111.4(8) . . ?
F6' C15 C16 105(3) . . ?
O3 C16 C17 126.8(9) . . ?
O3 C16 C15 115.7(9) . . ?
C17 C16 C15 117.5(9) . . ?
C16 C17 C18 122.3(9) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
O4 C18 C17 123.7(8) . . ?
O4 C18 C20 115.6(8) . . ?
C17 C18 C20 120.7(9) . . ?
C20 C19 C24 121.3(9) . . ?
C20 C19 H19 119.3 . . ?
C24 C19 H19 119.3 . . ?
C19 C20 C21 120.8(8) . . ?
C19 C20 C18 117.3(8) . . ?
C21 C20 C18 121.8(8) . . ?
C22 C21 C20 117.9(8) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C23 C22 C21 122.9(9) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C24 119.2(9) . . ?
C22 C23 C28 123.0(10) . . ?
C24 C23 C28 117.8(9) . . ?
C23 C24 C25 120.1(9) . . ?
C23 C24 C19 117.8(9) . . ?
C25 C24 C19 122.1(9) . . ?
C26 C25 C24 120.2(9) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.6(9) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 121.6(10) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C23 120.6(10) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
F7 C29 F8 106.8(10) . . ?
F7' C29 F9' 109(2) . . ?
F7' C29 F8' 108(2) . . ?
F9' C29 F8' 107.4(18) . . ?
F7 C29 F9 105.6(10) . . ?
F8 C29 F9 105.8(9) . . ?
F7 C29 C30 115.1(10) . . ?
F7' C29 C30 125(5) . . ?
F8 C29 C30 113.0(10) . . ?
F9' C29 C30 112(3) . . ?
F8' C29 C30 93(3) . . ?
F9 C29 C30 109.9(9) . . ?
O5 C30 C31 129.4(9) . . ?
O5 C30 C29 114.2(8) . . ?
C31 C30 C29 116.3(9) . . ?
C30 C31 C32 120.8(9) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
O6 C32 C31 121.7(8) . . ?
O6 C32 C34 117.7(8) . . ?
C31 C32 C34 120.5(9) . . ?
C34 C33 C38 122.3(8) . . ?
C34 C33 H33 118.8 . . ?
C38 C33 H33 118.8 . . ?
C33 C34 C35 116.8(8) . . ?
C33 C34 C32 118.5(8) . . ?
C35 C34 C32 124.6(8) . . ?
C36 C35 C34 123.1(8) . . ?
C36 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C35 C36 C37 117.9(8) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C38 C37 C36 120.5(8) . . ?
C38 C37 C42 119.3(9) . . ?
C36 C37 C42 120.1(10) . . ?
C37 C38 C33 119.2(8) . . ?
C37 C38 C39 119.5(9) . . ?
C33 C38 C39 121.2(9) . . ?
C40 C39 C38 120.5(9) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.4(10) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 121.8(9) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C37 119.4(10) . . ?
C41 C42 H42 120.3 . . ?
C37 C42 H42 120.3 . . ?
N1 C43 C44 126.6(10) . . ?
N1 C43 H43 116.7 . . ?
C44 C43 H43 116.7 . . ?
C45 C44 C43 115.2(10) . . ?
C45 C44 H44 122.4 . . ?
C43 C44 H44 122.4 . . ?
C44 C45 C46 123.4(10) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 H45 118.3 . . ?
C45 C46 C53 125.6(10) . . ?
C45 C46 C47 113.7(9) . . ?
C53 C46 C47 120.6(10) . . ?
N1 C47 C46 124.1(9) . . ?
N1 C47 C48 119.8(9) . . ?
C46 C47 C48 116.1(9) . . ?
N2 C48 C49 123.3(9) . . ?
N2 C48 C47 115.2(9) . . ?
C49 C48 C47 121.4(9) . . ?
C48 C49 C50 117.5(10) . . ?
C48 C49 C54 118.6(10) . . ?
C50 C49 C54 124.0(11) . . ?
C51 C50 C49 120.5(10) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 119.1(10) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
N2 C52 C51 122.9(10) . . ?
N2 C52 H52 118.5 . . ?
C51 C52 H52 118.5 . . ?
C54 C53 C46 121.5(10) . . ?
C54 C53 H53 119.2 . . ?
C46 C53 H53 119.2 . . ?
C53 C54 C49 121.7(10) . . ?
C53 C54 H54 119.1 . . ?
C49 C54 H54 119.1 . . ?

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
Tb1 O1 C2 C3 0.2(16) . . . . ?
Tb1 O1 C2 C1 -178.6(6) . . . . ?
F1 C1 C2 O1 39.3(17) . . . . ?
F2' C1 C2 O1 -166(2) . . . . ?
F3' C1 C2 O1 -37(2) . . . . ?
F2 C1 C2 O1 169.6(12) . . . . ?
F3 C1 C2 O1 -75.9(13) . . . . ?
F1' C1 C2 O1 77(2) . . . . ?
F1 C1 C2 C3 -139.6(14) . . . . ?
F2' C1 C2 C3 15(2) . . . . ?
F3' C1 C2 C3 144(2) . . . . ?
F2 C1 C2 C3 -9.3(16) . . . . ?
F3 C1 C2 C3 105.2(12) . . . . ?
F1' C1 C2 C3 -102(2) . . . . ?
O1 C2 C3 C4 6.0(16) . . . . ?
C1 C2 C3 C4 -175.3(8) . . . . ?
Tb1 O2 C4 C3 -21.0(14) . . . . ?
Tb1 O2 C4 C6 159.2(6) . . . . ?
C2 C3 C4 O2 3.7(15) . . . . ?
C2 C3 C4 C6 -176.5(8) . . . . ?
C10 C5 C6 C7 -1.2(14) . . . . ?
C10 C5 C6 C4 177.5(8) . . . . ?
O2 C4 C6 C5 -155.8(8) . . . . ?
C3 C4 C6 C5 24.4(13) . . . . ?
O2 C4 C6 C7 22.9(12) . . . . ?
C3 C4 C6 C7 -157.0(8) . . . . ?
C5 C6 C7 C8 0.0(13) . . . . ?
C4 C6 C7 C8 -178.7(8) . . . . ?
C6 C7 C8 C9 -0.4(14) . . . . ?
C7 C8 C9 C10 2.0(14) . . . . ?
C7 C8 C9 C14 -177.0(8) . . . . ?
C6 C5 C10 C9 2.8(14) . . . . ?
C6 C5 C10 C11 -179.7(9) . . . . ?
C14 C9 C10 C5 175.9(8) . . . . ?
C8 C9 C10 C5 -3.1(14) . . . . ?
C14 C9 C10 C11 -1.7(14) . . . . ?
C8 C9 C10 C11 179.3(9) . . . . ?
C5 C10 C11 C12 -177.3(9) . . . . ?
C9 C10 C11 C12 0.3(15) . . . . ?
C10 C11 C12 C13 1.6(17) . . . . ?
C11 C12 C13 C14 -2.1(17) . . . . ?
C12 C13 C14 C9 0.6(16) . . . . ?
C10 C9 C14 C13 1.3(15) . . . . ?
C8 C9 C14 C13 -179.8(9) . . . . ?
Tb1 O3 C16 C17 -22.9(16) . . . . ?
Tb1 O3 C16 C15 158.0(6) . . . . ?
F5 C15 C16 O3 34.1(13) . . . . ?
F4 C15 C16 O3 153.7(10) . . . . ?
F4' C15 C16 O3 94(5) . . . . ?
F5' C15 C16 O3 -35(4) . . . . ?
F6 C15 C16 O3 -85.3(11) . . . . ?
F6' C15 C16 O3 -144(4) . . . . ?
F5 C15 C16 C17 -145.0(9) . . . . ?
F4 C15 C16 C17 -25.5(13) . . . . ?
F4' C15 C16 C17 -85(5) . . . . ?
F5' C15 C16 C17 146(4) . . . . ?
F6 C15 C16 C17 95.6(11) . . . . ?
F6' C15 C16 C17 37(4) . . . . ?
O3 C16 C17 C18 -1.2(16) . . . . ?
C15 C16 C17 C18 177.8(8) . . . . ?
Tb1 O4 C18 C17 19.4(15) . . . . ?
Tb1 O4 C18 C20 -158.5(6) . . . . ?
C16 C17 C18 O4 3.9(15) . . . . ?
C16 C17 C18 C20 -178.3(9) . . . . ?
C24 C19 C20 C21 -1.7(14) . . . . ?
C24 C19 C20 C18 177.9(8) . . . . ?
O4 C18 C20 C19 7.8(12) . . . . ?
C17 C18 C20 C19 -170.2(8) . . . . ?
O4 C18 C20 C21 -172.6(9) . . . . ?
C17 C18 C20 C21 9.5(13) . . . . ?
C19 C20 C21 C22 0.5(14) . . . . ?
C18 C20 C21 C22 -179.2(8) . . . . ?
C20 C21 C22 C23 0.8(14) . . . . ?
C21 C22 C23 C24 -0.7(14) . . . . ?
C21 C22 C23 C28 177.5(9) . . . . ?
C22 C23 C24 C25 179.1(8) . . . . ?
C28 C23 C24 C25 0.7(13) . . . . ?
C22 C23 C24 C19 -0.5(13) . . . . ?
C28 C23 C24 C19 -178.9(8) . . . . ?
C20 C19 C24 C23 1.7(13) . . . . ?
C20 C19 C24 C25 -177.8(8) . . . . ?
C23 C24 C25 C26 -2.0(13) . . . . ?
C19 C24 C25 C26 177.6(8) . . . . ?
C24 C25 C26 C27 1.0(14) . . . . ?
C25 C26 C27 C28 1.3(16) . . . . ?
C26 C27 C28 C23 -2.6(16) . . . . ?
C22 C23 C28 C27 -176.7(10) . . . . ?
C24 C23 C28 C27 1.6(15) . . . . ?
Tb1 O5 C30 C31 13.3(17) . . . . ?
Tb1 O5 C30 C29 -163.0(6) . . . . ?
F7 C29 C30 O5 -160.7(11) . . . . ?
F7' C29 C30 O5 179(4) . . . . ?
F8 C29 C30 O5 -37.7(14) . . . . ?
F9' C29 C30 O5 44(4) . . . . ?
F8' C29 C30 O5 -66(4) . . . . ?
F9 C29 C30 O5 80.2(12) . . . . ?
F7 C29 C30 C31 22.5(14) . . . . ?
F7' C29 C30 C31 2(4) . . . . ?
F8 C29 C30 C31 145.5(12) . . . . ?
F9' C29 C30 C31 -133(4) . . . . ?
F8' C29 C30 C31 117(4) . . . . ?
F9 C29 C30 C31 -96.6(12) . . . . ?
O5 C30 C31 C32 0.9(17) . . . . ?
C29 C30 C31 C32 177.1(8) . . . . ?
Tb1 O6 C32 C31 -29.3(14) . . . . ?
Tb1 O6 C32 C34 152.8(6) . . . . ?
C30 C31 C32 O6 6.0(14) . . . . ?
C30 C31 C32 C34 -176.2(8) . . . . ?
C38 C33 C34 C35 -0.2(13) . . . . ?
C38 C33 C34 C32 -177.0(8) . . . . ?
O6 C32 C34 C33 -11.5(12) . . . . ?
C31 C32 C34 C33 170.6(8) . . . . ?
O6 C32 C34 C35 172.0(8) . . . . ?
C31 C32 C34 C35 -5.9(13) . . . . ?
C33 C34 C35 C36 0.6(13) . . . . ?
C32 C34 C35 C36 177.1(8) . . . . ?
C34 C35 C36 C37 -0.9(14) . . . . ?
C35 C36 C37 C38 0.9(13) . . . . ?
C35 C36 C37 C42 -179.7(8) . . . . ?
C36 C37 C38 C33 -0.6(13) . . . . ?
C42 C37 C38 C33 -180.0(8) . . . . ?
C36 C37 C38 C39 -177.6(8) . . . . ?
C42 C37 C38 C39 3.1(13) . . . . ?
C34 C33 C38 C37 0.2(13) . . . . ?
C34 C33 C38 C39 177.2(8) . . . . ?
C37 C38 C39 C40 -1.7(14) . . . . ?
C33 C38 C39 C40 -178.6(9) . . . . ?
C38 C39 C40 C41 -0.2(15) . . . . ?
C39 C40 C41 C42 0.7(17) . . . . ?
C40 C41 C42 C37 0.7(17) . . . . ?
C38 C37 C42 C41 -2.6(15) . . . . ?
C36 C37 C42 C41 178.1(9) . . . . ?
C47 N1 C43 C44 1.2(15) . . . . ?
Tb1 N1 C43 C44 178.3(8) . . . . ?
N1 C43 C44 C45 1.6(17) . . . . ?
C43 C44 C45 C46 -1.8(16) . . . . ?
C44 C45 C46 C53 -177.8(11) . . . . ?
C44 C45 C46 C47 -0.6(15) . . . . ?
C43 N1 C47 C46 -4.0(14) . . . . ?
Tb1 N1 C47 C46 178.7(6) . . . . ?
C43 N1 C47 C48 176.6(8) . . . . ?
Tb1 N1 C47 C48 -0.7(11) . . . . ?
C45 C46 C47 N1 3.7(13) . . . . ?
C53 C46 C47 N1 -178.9(9) . . . . ?
C45 C46 C47 C48 -176.9(8) . . . . ?
C53 C46 C47 C48 0.6(13) . . . . ?
C52 N2 C48 C49 -1.2(13) . . . . ?
Tb1 N2 C48 C49 -178.3(7) . . . . ?
C52 N2 C48 C47 -177.0(7) . . . . ?
Tb1 N2 C48 C47 5.9(10) . . . . ?
N1 C47 C48 N2 -3.3(12) . . . . ?
C46 C47 C48 N2 177.2(7) . . . . ?
N1 C47 C48 C49 -179.2(9) . . . . ?
C46 C47 C48 C49 1.3(13) . . . . ?
N2 C48 C49 C50 2.8(14) . . . . ?
C47 C48 C49 C50 178.3(8) . . . . ?
N2 C48 C49 C54 -178.5(8) . . . . ?
C47 C48 C49 C54 -3.0(14) . . . . ?
C48 C49 C50 C51 -2.5(15) . . . . ?
C54 C49 C50 C51 178.9(10) . . . . ?
C49 C50 C51 C52 0.7(16) . . . . ?
C48 N2 C52 C51 -0.7(13) . . . . ?
Tb1 N2 C52 C51 176.3(7) . . . . ?
C50 C51 C52 N2 1.0(16) . . . . ?
C45 C46 C53 C54 176.4(10) . . . . ?
C47 C46 C53 C54 -0.7(17) . . . . ?
C46 C53 C54 C49 -1.1(18) . . . . ?
C48 C49 C54 C53 2.9(16) . . . . ?
C50 C49 C54 C53 -178.5(11) . . . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2173312'
loop_
_audit_author_name
_audit_author_address
'Shan-Shan Liu'
;Beijing Institute of Petrochemical Technology
China
;
_audit_update_record             
;
2022-11-08 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H32 Dy F9 N2 O6'
_chemical_formula_weight         1138.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.8832(2)
_cell_length_b                   11.2677(3)
_cell_length_c                   23.1419(5)
_cell_angle_alpha                87.573(2)
_cell_angle_beta                 79.458(2)
_cell_angle_gamma                65.072(2)
_cell_volume                     2295.82(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    33082
_cell_measurement_theta_min      2.7090
_cell_measurement_theta_max      30.5630

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             1130
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.720
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.86511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64486
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.627
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_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             10520
_reflns_number_gt                9962
_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       'CrysAlisPro 1.171.39.29a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29a (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'OLEX2(Dolomanov et al., 2009'
_computing_publication_material  SHELX
_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)+(0.0436P)²+0.1517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         10520
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Dy1 Dy 0.57747(2) 0.34817(2) 0.77733(2) 0.02004(3) Uani 1 1 d . . . . .
F1 F 0.7820(3) -0.07025(16) 0.66299(6) 0.0776(6) Uani 1 1 d . . . . .
F2 F 0.94431(17) -0.12192(17) 0.71920(9) 0.0721(5) Uani 1 1 d . . . . .
F3 F 0.7817(2) -0.20284(13) 0.73119(7) 0.0660(5) Uani 1 1 d . . . . .
F4 F 0.4650(2) 0.81453(13) 0.76821(7) 0.0606(4) Uani 1 1 d . . . . .
F5 F 0.4670(2) 0.84280(12) 0.67592(6) 0.0582(4) Uani 1 1 d . . . . .
F6 F 0.28615(17) 0.81029(13) 0.72970(7) 0.0549(4) Uani 1 1 d . . . . .
F7 F 0.10296(16) 0.63512(15) 0.90967(6) 0.0511(3) Uani 1 1 d . . . . .
F8 F 0.11950(19) 0.76587(14) 0.84254(7) 0.0603(4) Uani 1 1 d . . . . .
F9 F -0.04879(15) 0.68964(16) 0.84896(7) 0.0599(4) Uani 1 1 d . . . . .
O1 O 0.69836(15) 0.13032(12) 0.74082(6) 0.0279(3) Uani 1 1 d . . . . .
O2 O 0.52533(15) 0.21827(12) 0.85098(5) 0.0265(3) Uani 1 1 d . . . . .
O3 O 0.52955(17) 0.56420(13) 0.75724(6) 0.0328(3) Uani 1 1 d . . . . .
O4 O 0.67652(15) 0.35642(12) 0.67930(5) 0.0290(3) Uani 1 1 d . . . . .
O5 O 0.33314(14) 0.48246(13) 0.83069(6) 0.0293(3) Uani 1 1 d . . . . .
O6 O 0.39899(14) 0.34216(13) 0.72723(6) 0.0302(3) Uani 1 1 d . . . . .
N1 N 0.86054(17) 0.27389(14) 0.77557(7) 0.0257(3) Uani 1 1 d . . . . .
N2 N 0.64482(17) 0.43553(15) 0.86297(7) 0.0250(3) Uani 1 1 d . . . . .
C1 C 0.7983(3) -0.0935(2) 0.71746(10) 0.0428(5) Uani 1 1 d . . . . .
C2 C 0.6939(2) 0.02505(17) 0.75915(8) 0.0264(3) Uani 1 1 d . . . . .
C3 C 0.6142(2) 0.00363(17) 0.81097(8) 0.0285(4) Uani 1 1 d . . . . .
H3 H 0.6165 -0.0792 0.8173 0.034 Uiso 1 1 calc R U . . .
C4 C 0.52898(19) 0.10443(17) 0.85470(7) 0.0234(3) Uani 1 1 d . . . . .
C5 C 0.43706(19) 0.07834(16) 0.90815(7) 0.0233(3) Uani 1 1 d . . . . .
C6 C 0.4005(2) 0.15676(17) 0.96014(8) 0.0256(3) Uani 1 1 d . . . . .
H6 H 0.4348 0.2220 0.9603 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3153(2) 0.13670(18) 1.00980(8) 0.0285(4) Uani 1 1 d . . . . .
H7 H 0.2928 0.1883 1.0436 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2606(2) 0.03843(17) 1.01076(8) 0.0275(4) Uani 1 1 d . . . . .
C9 C 0.1773(2) 0.0114(2) 1.06222(9) 0.0355(4) Uani 1 1 d . . . . .
H9 H 0.1577 0.0584 1.0972 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1254(2) -0.0840(2) 1.06078(11) 0.0442(5) Uani 1 1 d . . . . .
H10 H 0.0710 -0.1011 1.0948 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1538(3) -0.1562(2) 1.00808(11) 0.0429(5) Uani 1 1 d . . . . .
H11 H 0.1165 -0.2193 1.0074 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2357(2) -0.13396(19) 0.95816(10) 0.0357(4) Uani 1 1 d . . . . .
H12 H 0.2546 -0.1825 0.9238 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2926(2) -0.03713(17) 0.95816(8) 0.0271(3) Uani 1 1 d . . . . .
C14 C 0.3827(2) -0.01559(17) 0.90752(8) 0.0267(3) Uani 1 1 d . . . . .
H14 H 0.4056 -0.0658 0.8732 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4356(3) 0.77456(19) 0.72076(9) 0.0366(4) Uani 1 1 d . . . . .
C16 C 0.5211(2) 0.62513(17) 0.71008(8) 0.0270(3) Uani 1 1 d . . . . .
C17 C 0.5702(2) 0.57580(17) 0.65289(8) 0.0294(4) Uani 1 1 d . . . . .
H17 H 0.5538 0.6333 0.6222 0.035 Uiso 1 1 calc R U . . .
C18 C 0.64564(19) 0.43846(17) 0.63990(7) 0.0229(3) Uani 1 1 d . . . . .
C19 C 0.68849(18) 0.38611(16) 0.57762(7) 0.0218(3) Uani 1 1 d . . . . .
C20 C 0.6755(2) 0.46791(16) 0.52851(8) 0.0245(3) Uani 1 1 d . . . . .
H20 H 0.6422 0.5577 0.5344 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7118(2) 0.41477(17) 0.47267(8) 0.0264(3) Uani 1 1 d . . . . .
H21 H 0.7041 0.4691 0.4409 0.032 Uiso 1 1 calc R U . . .
C22 C 0.76070(19) 0.27889(17) 0.46236(8) 0.0238(3) Uani 1 1 d . . . . .
C23 C 0.7955(2) 0.2218(2) 0.40483(8) 0.0326(4) Uani 1 1 d . . . . .
H23 H 0.7890 0.2742 0.3724 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8385(3) 0.0909(2) 0.39699(9) 0.0376(4) Uani 1 1 d . . . . .
H24 H 0.8624 0.0547 0.3591 0.045 Uiso 1 1 calc R U . . .
C25 C 0.8474(2) 0.00924(19) 0.44546(9) 0.0357(4) Uani 1 1 d . . . . .
H25 H 0.8737 -0.0794 0.4394 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8172(2) 0.06051(18) 0.50131(9) 0.0302(4) Uani 1 1 d . . . . .
H26 H 0.8259 0.0059 0.5330 0.036 Uiso 1 1 calc R U . . .
C27 C 0.77260(19) 0.19666(17) 0.51129(8) 0.0233(3) Uani 1 1 d . . . . .
C28 C 0.73743(19) 0.25332(17) 0.56853(7) 0.0241(3) Uani 1 1 d . . . . .
H28 H 0.7475 0.1999 0.6007 0.029 Uiso 1 1 calc R U . . .
C29 C 0.0944(2) 0.6595(2) 0.85333(9) 0.0358(4) Uani 1 1 d . . . . .
C30 C 0.2113(2) 0.54407(18) 0.81220(8) 0.0269(4) Uani 1 1 d . . . . .
C31 C 0.1702(2) 0.52475(18) 0.76034(8) 0.0292(4) Uani 1 1 d . . . . .
H31 H 0.0764 0.5821 0.7519 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2677(2) 0.41964(17) 0.72004(8) 0.0238(3) Uani 1 1 d . . . . .
C33 C 0.21755(19) 0.39494(16) 0.66645(7) 0.0224(3) Uani 1 1 d . . . . .
C34 C 0.0652(2) 0.46143(17) 0.65700(8) 0.0265(3) Uani 1 1 d . . . . .
H34 H -0.0082 0.5216 0.6853 0.032 Uiso 1 1 calc R U . . .
C35 C 0.0266(2) 0.43705(18) 0.60639(8) 0.0275(4) Uani 1 1 d . . . . .
H35 H -0.0736 0.4802 0.6011 0.033 Uiso 1 1 calc R U . . .
C36 C 0.1359(2) 0.34754(16) 0.56180(8) 0.0235(3) Uani 1 1 d . . . . .
C37 C 0.1005(2) 0.32598(18) 0.50754(8) 0.0296(4) Uani 1 1 d . . . . .
H37 H 0.0014 0.3689 0.5010 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2107(2) 0.24276(19) 0.46475(8) 0.0330(4) Uani 1 1 d . . . . .
H38 H 0.1861 0.2310 0.4291 0.040 Uiso 1 1 calc R U . . .
C39 C 0.3613(2) 0.17443(18) 0.47404(8) 0.0317(4) Uani 1 1 d . . . . .
H39 H 0.4353 0.1176 0.4447 0.038 Uiso 1 1 calc R U . . .
C40 C 0.3983(2) 0.19183(17) 0.52615(8) 0.0273(4) Uani 1 1 d . . . . .
H40 H 0.4974 0.1454 0.5322 0.033 Uiso 1 1 calc R U . . .
C41 C 0.28784(19) 0.27965(15) 0.57116(7) 0.0219(3) Uani 1 1 d . . . . .
C42 C 0.32471(19) 0.30517(16) 0.62415(8) 0.0228(3) Uani 1 1 d . . . . .
H42 H 0.4236 0.2603 0.6306 0.027 Uiso 1 1 calc R U . . .
C43 C 0.9660(2) 0.19703(19) 0.73236(9) 0.0314(4) Uani 1 1 d . . . . .
H43 H 0.9349 0.1729 0.7010 0.038 Uiso 1 1 calc R U . . .
C44 C 1.1221(2) 0.15057(19) 0.73191(10) 0.0361(4) Uani 1 1 d . . . . .
H44 H 1.1923 0.0961 0.7010 0.043 Uiso 1 1 calc R U . . .
C45 C 1.1698(2) 0.18598(19) 0.77702(10) 0.0365(4) Uani 1 1 d . . . . .
H45 H 1.2730 0.1553 0.7774 0.044 Uiso 1 1 calc R U . . .
C46 C 1.0622(2) 0.26940(18) 0.82326(9) 0.0307(4) Uani 1 1 d . . . . .
C47 C 0.90732(19) 0.31113(16) 0.82067(8) 0.0240(3) Uani 1 1 d . . . . .
C48 C 0.7933(2) 0.39763(16) 0.86648(8) 0.0243(3) Uani 1 1 d . . . . .
C49 C 0.8381(2) 0.44141(18) 0.91279(9) 0.0294(4) Uani 1 1 d . . . . .
C50 C 0.9965(2) 0.3950(2) 0.91457(10) 0.0390(5) Uani 1 1 d . . . . .
H50 H 1.0260 0.4213 0.9458 0.047 Uiso 1 1 calc R U . . .
C51 C 1.1033(2) 0.3138(2) 0.87169(10) 0.0386(5) Uani 1 1 d . . . . .
H51 H 1.2053 0.2862 0.8735 0.046 Uiso 1 1 calc R U . . .
C52 C 0.7239(2) 0.5308(2) 0.95523(9) 0.0363(4) Uani 1 1 d . . . . .
H52 H 0.7492 0.5612 0.9866 0.044 Uiso 1 1 calc R U . . .
C53 C 0.5754(2) 0.5728(2) 0.95005(9) 0.0387(5) Uani 1 1 d . . . . .
H53 H 0.4986 0.6346 0.9769 0.046 Uiso 1 1 calc R U . . .
C54 C 0.5407(2) 0.5211(2) 0.90347(9) 0.0343(4) Uani 1 1 d . . . . .
H54 H 0.4392 0.5484 0.9010 0.041 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
Dy1 O6 2.3057(12) . ?
Dy1 O4 2.3152(12) . ?
Dy1 O3 2.3192(13) . ?
Dy1 O2 2.3272(12) . ?
Dy1 O1 2.3454(12) . ?
Dy1 O5 2.3733(12) . ?
Dy1 N1 2.5527(15) . ?
Dy1 N2 2.5574(15) . ?
F1 C1 1.302(3) . ?
F2 C1 1.348(3) . ?
F3 C1 1.328(3) . ?
F4 C15 1.327(2) . ?
F5 C15 1.334(2) . ?
F6 C15 1.334(3) . ?
F7 C29 1.332(2) . ?
F8 C29 1.328(3) . ?
F9 C29 1.331(2) . ?
O1 C2 1.258(2) . ?
O2 C4 1.268(2) . ?
O3 C16 1.261(2) . ?
O4 C18 1.254(2) . ?
O5 C30 1.254(2) . ?
O6 C32 1.259(2) . ?
N1 C43 1.330(2) . ?
N1 C47 1.362(2) . ?
N2 C54 1.324(2) . ?
N2 C48 1.362(2) . ?
C1 C2 1.537(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.415(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.492(2) . ?
C5 C14 1.375(2) . ?
C5 C6 1.422(2) . ?
C6 C7 1.366(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.421(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(3) . ?
C8 C13 1.423(3) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.412(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.423(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.415(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.539(2) . ?
C16 C17 1.377(2) . ?
C17 C18 1.423(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.497(2) . ?
C19 C28 1.377(2) . ?
C19 C20 1.422(2) . ?
C20 C21 1.368(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.414(2) . ?
C21 H21 0.9300 . ?
C22 C27 1.422(2) . ?
C22 C23 1.422(2) . ?
C23 C24 1.362(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.412(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.423(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.414(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.539(2) . ?
C30 C31 1.389(2) . ?
C31 C32 1.416(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.494(2) . ?
C33 C42 1.380(2) . ?
C33 C34 1.425(2) . ?
C34 C35 1.368(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.418(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.420(2) . ?
C36 C41 1.423(2) . ?
C37 C38 1.367(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.412(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.367(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.420(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.414(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.403(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.358(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.409(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.411(2) . ?
C46 C51 1.435(3) . ?
C47 C48 1.438(2) . ?
C48 C49 1.411(2) . ?
C49 C52 1.405(3) . ?
C49 C50 1.435(3) . ?
C50 C51 1.347(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.366(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.406(3) . ?
C53 H53 0.9300 . ?
C54 H54 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
O6 Dy1 O4 75.61(5) . . ?
O6 Dy1 O3 94.87(5) . . ?
O4 Dy1 O3 71.76(4) . . ?
O6 Dy1 O2 92.55(5) . . ?
O4 Dy1 O2 145.96(4) . . ?
O3 Dy1 O2 141.90(4) . . ?
O6 Dy1 O1 79.65(4) . . ?
O4 Dy1 O1 74.21(4) . . ?
O3 Dy1 O1 145.81(5) . . ?
O2 Dy1 O1 72.29(4) . . ?
O6 Dy1 O5 71.85(4) . . ?
O4 Dy1 O5 128.39(4) . . ?
O3 Dy1 O5 72.35(5) . . ?
O2 Dy1 O5 74.69(5) . . ?
O1 Dy1 O5 134.79(5) . . ?
O6 Dy1 N1 145.11(5) . . ?
O4 Dy1 N1 76.01(5) . . ?
O3 Dy1 N1 95.12(5) . . ?
O2 Dy1 N1 99.80(5) . . ?
O1 Dy1 N1 73.42(5) . . ?
O5 Dy1 N1 142.91(5) . . ?
O6 Dy1 N2 150.35(5) . . ?
O4 Dy1 N2 124.21(5) . . ?
O3 Dy1 N2 74.33(5) . . ?
O2 Dy1 N2 80.92(5) . . ?
O1 Dy1 N2 124.52(5) . . ?
O5 Dy1 N2 78.54(4) . . ?
N1 Dy1 N2 64.40(5) . . ?
C2 O1 Dy1 133.91(11) . . ?
C4 O2 Dy1 137.27(11) . . ?
C16 O3 Dy1 132.37(11) . . ?
C18 O4 Dy1 136.24(11) . . ?
C30 O5 Dy1 129.17(12) . . ?
C32 O6 Dy1 136.24(11) . . ?
C43 N1 C47 118.01(16) . . ?
C43 N1 Dy1 122.25(12) . . ?
C47 N1 Dy1 119.73(11) . . ?
C54 N2 C48 117.79(16) . . ?
C54 N2 Dy1 122.64(12) . . ?
C48 N2 Dy1 119.51(11) . . ?
F1 C1 F3 108.0(2) . . ?
F1 C1 F2 106.7(2) . . ?
F3 C1 F2 105.57(19) . . ?
F1 C1 C2 112.19(18) . . ?
F3 C1 C2 114.52(17) . . ?
F2 C1 C2 109.45(18) . . ?
O1 C2 C3 128.96(16) . . ?
O1 C2 C1 112.85(16) . . ?
C3 C2 C1 118.15(17) . . ?
C2 C3 C4 121.73(17) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
O2 C4 C3 123.32(16) . . ?
O2 C4 C5 117.16(15) . . ?
C3 C4 C5 119.53(16) . . ?
C14 C5 C6 119.72(16) . . ?
C14 C5 C4 121.70(15) . . ?
C6 C5 C4 118.53(16) . . ?
C7 C6 C5 120.25(17) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.18(16) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C13 118.77(18) . . ?
C9 C8 C7 122.60(18) . . ?
C13 C8 C7 118.63(16) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C8 119.06(17) . . ?
C14 C13 C12 121.71(18) . . ?
C8 C13 C12 119.22(18) . . ?
C5 C14 C13 121.09(16) . . ?
C5 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
F4 C15 F6 106.89(18) . . ?
F4 C15 F5 107.30(18) . . ?
F6 C15 F5 106.60(18) . . ?
F4 C15 C16 111.71(17) . . ?
F6 C15 C16 110.12(17) . . ?
F5 C15 C16 113.86(16) . . ?
O3 C16 C17 128.99(17) . . ?
O3 C16 C15 112.64(16) . . ?
C17 C16 C15 118.28(16) . . ?
C16 C17 C18 121.20(16) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
O4 C18 C17 122.32(16) . . ?
O4 C18 C19 117.15(15) . . ?
C17 C18 C19 120.52(15) . . ?
C28 C19 C20 119.51(15) . . ?
C28 C19 C18 117.62(15) . . ?
C20 C19 C18 122.82(15) . . ?
C21 C20 C19 120.13(15) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 121.28(16) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C27 118.90(16) . . ?
C21 C22 C23 122.33(16) . . ?
C27 C22 C23 118.76(16) . . ?
C24 C23 C22 120.41(18) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.08(18) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 120.02(18) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.55(18) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 122.00(16) . . ?
C28 C27 C22 118.84(15) . . ?
C26 C27 C22 119.16(16) . . ?
C19 C28 C27 121.31(16) . . ?
C19 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
F9 C29 F8 108.02(18) . . ?
F9 C29 F7 106.01(18) . . ?
F8 C29 F7 106.23(17) . . ?
F9 C29 C30 113.72(16) . . ?
F8 C29 C30 110.52(17) . . ?
F7 C29 C30 111.95(17) . . ?
O5 C30 C31 129.54(17) . . ?
O5 C30 C29 113.65(16) . . ?
C31 C30 C29 116.79(16) . . ?
C30 C31 C32 121.44(16) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
O6 C32 C31 122.67(16) . . ?
O6 C32 C33 116.59(15) . . ?
C31 C32 C33 120.74(15) . . ?
C42 C33 C34 119.09(15) . . ?
C42 C33 C32 118.08(15) . . ?
C34 C33 C32 122.82(15) . . ?
C35 C34 C33 120.24(16) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 121.50(16) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C37 122.58(16) . . ?
C35 C36 C41 118.62(15) . . ?
C37 C36 C41 118.77(16) . . ?
C38 C37 C36 120.71(17) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.69(17) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 119.93(18) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 121.03(17) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 122.25(16) . . ?
C42 C41 C36 118.88(15) . . ?
C40 C41 C36 118.84(15) . . ?
C33 C42 C41 121.66(15) . . ?
C33 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
N1 C43 C44 123.07(19) . . ?
N1 C43 H43 118.5 . . ?
C44 C43 H43 118.5 . . ?
C45 C44 C43 119.32(19) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 119.65(18) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 117.56(18) . . ?
C47 C46 C51 119.40(18) . . ?
C45 C46 C51 123.04(18) . . ?
N1 C47 C46 122.37(17) . . ?
N1 C47 C48 118.06(15) . . ?
C46 C47 C48 119.56(17) . . ?
N2 C48 C49 122.33(17) . . ?
N2 C48 C47 118.21(15) . . ?
C49 C48 C47 119.45(16) . . ?
C52 C49 C48 117.94(17) . . ?
C52 C49 C50 122.63(18) . . ?
C48 C49 C50 119.42(18) . . ?
C51 C50 C49 121.08(19) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C46 121.04(18) . . ?
C50 C51 H51 119.5 . . ?
C46 C51 H51 119.5 . . ?
C53 C52 C49 119.41(18) . . ?
C53 C52 H52 120.3 . . ?
C49 C52 H52 120.3 . . ?
C52 C53 C54 118.86(19) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
N2 C54 C53 123.56(18) . . ?
N2 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?

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
Dy1 O1 C2 C3 -2.4(3) . . . . ?
Dy1 O1 C2 C1 -179.84(13) . . . . ?
F1 C1 C2 O1 -47.9(3) . . . . ?
F3 C1 C2 O1 -171.43(19) . . . . ?
F2 C1 C2 O1 70.3(2) . . . . ?
F1 C1 C2 C3 134.3(2) . . . . ?
F3 C1 C2 C3 10.8(3) . . . . ?
F2 C1 C2 C3 -107.5(2) . . . . ?
O1 C2 C3 C4 -4.5(3) . . . . ?
C1 C2 C3 C4 172.86(18) . . . . ?
Dy1 O2 C4 C3 19.6(3) . . . . ?
Dy1 O2 C4 C5 -160.00(12) . . . . ?
C2 C3 C4 O2 -3.5(3) . . . . ?
C2 C3 C4 C5 176.15(17) . . . . ?
O2 C4 C5 C14 153.52(16) . . . . ?
C3 C4 C5 C14 -26.1(3) . . . . ?
O2 C4 C5 C6 -24.0(2) . . . . ?
C3 C4 C5 C6 156.37(16) . . . . ?
C14 C5 C6 C7 1.8(3) . . . . ?
C4 C5 C6 C7 179.37(16) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
C6 C7 C8 C9 177.29(17) . . . . ?
C6 C7 C8 C13 -1.7(3) . . . . ?
C13 C8 C9 C10 -1.6(3) . . . . ?
C7 C8 C9 C10 179.37(18) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C9 C8 C13 C14 -176.55(16) . . . . ?
C7 C8 C13 C14 2.5(2) . . . . ?
C9 C8 C13 C12 2.3(3) . . . . ?
C7 C8 C13 C12 -178.67(17) . . . . ?
C11 C12 C13 C14 177.58(19) . . . . ?
C11 C12 C13 C8 -1.2(3) . . . . ?
C6 C5 C14 C13 -1.0(3) . . . . ?
C4 C5 C14 C13 -178.46(16) . . . . ?
C8 C13 C14 C5 -1.2(3) . . . . ?
C12 C13 C14 C5 -179.98(17) . . . . ?
Dy1 O3 C16 C17 -15.8(3) . . . . ?
Dy1 O3 C16 C15 160.67(14) . . . . ?
F4 C15 C16 O3 37.0(3) . . . . ?
F6 C15 C16 O3 -81.7(2) . . . . ?
F5 C15 C16 O3 158.69(19) . . . . ?
F4 C15 C16 C17 -146.2(2) . . . . ?
F6 C15 C16 C17 95.2(2) . . . . ?
F5 C15 C16 C17 -24.4(3) . . . . ?
O3 C16 C17 C18 -1.7(3) . . . . ?
C15 C16 C17 C18 -177.94(18) . . . . ?
Dy1 O4 C18 C17 27.1(3) . . . . ?
Dy1 O4 C18 C19 -151.61(13) . . . . ?
C16 C17 C18 O4 -3.0(3) . . . . ?
C16 C17 C18 C19 175.65(17) . . . . ?
O4 C18 C19 C28 9.5(2) . . . . ?
C17 C18 C19 C28 -169.24(17) . . . . ?
O4 C18 C19 C20 -172.82(16) . . . . ?
C17 C18 C19 C20 8.5(3) . . . . ?
C28 C19 C20 C21 -0.2(3) . . . . ?
C18 C19 C20 C21 -177.88(16) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C20 C21 C22 C27 -0.3(3) . . . . ?
C20 C21 C22 C23 178.43(18) . . . . ?
C21 C22 C23 C24 -178.27(19) . . . . ?
C27 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C26 -2.1(3) . . . . ?
C24 C25 C26 C27 1.8(3) . . . . ?
C25 C26 C27 C28 178.61(18) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C21 C22 C27 C28 -1.0(2) . . . . ?
C23 C22 C27 C28 -179.75(17) . . . . ?
C21 C22 C27 C26 178.05(17) . . . . ?
C23 C22 C27 C26 -0.7(3) . . . . ?
C20 C19 C28 C27 -1.1(3) . . . . ?
C18 C19 C28 C27 176.69(15) . . . . ?
C26 C27 C28 C19 -177.32(17) . . . . ?
C22 C27 C28 C19 1.7(3) . . . . ?
Dy1 O5 C30 C31 20.8(3) . . . . ?
Dy1 O5 C30 C29 -157.48(13) . . . . ?
F9 C29 C30 O5 -153.28(19) . . . . ?
F8 C29 C30 O5 85.0(2) . . . . ?
F7 C29 C30 O5 -33.2(2) . . . . ?
F9 C29 C30 C31 28.2(3) . . . . ?
F8 C29 C30 C31 -93.5(2) . . . . ?
F7 C29 C30 C31 148.29(19) . . . . ?
O5 C30 C31 C32 3.2(3) . . . . ?
C29 C30 C31 C32 -178.48(18) . . . . ?
Dy1 O6 C32 C31 -23.5(3) . . . . ?
Dy1 O6 C32 C33 157.05(13) . . . . ?
C30 C31 C32 O6 -3.5(3) . . . . ?
C30 C31 C32 C33 175.88(17) . . . . ?
O6 C32 C33 C42 -10.8(2) . . . . ?
C31 C32 C33 C42 169.79(17) . . . . ?
O6 C32 C33 C34 170.26(17) . . . . ?
C31 C32 C33 C34 -9.2(3) . . . . ?
C42 C33 C34 C35 -0.5(3) . . . . ?
C32 C33 C34 C35 178.43(17) . . . . ?
C33 C34 C35 C36 -1.0(3) . . . . ?
C34 C35 C36 C37 -176.40(18) . . . . ?
C34 C35 C36 C41 1.7(3) . . . . ?
C35 C36 C37 C38 177.32(18) . . . . ?
C41 C36 C37 C38 -0.8(3) . . . . ?
C36 C37 C38 C39 1.3(3) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C38 C39 C40 C41 -1.0(3) . . . . ?
C39 C40 C41 C42 -176.35(17) . . . . ?
C39 C40 C41 C36 1.5(3) . . . . ?
C35 C36 C41 C42 -0.8(2) . . . . ?
C37 C36 C41 C42 177.33(16) . . . . ?
C35 C36 C41 C40 -178.77(16) . . . . ?
C37 C36 C41 C40 -0.6(2) . . . . ?
C34 C33 C42 C41 1.4(3) . . . . ?
C32 C33 C42 C41 -177.63(15) . . . . ?
C40 C41 C42 C33 177.18(17) . . . . ?
C36 C41 C42 C33 -0.7(3) . . . . ?
C47 N1 C43 C44 1.5(3) . . . . ?
Dy1 N1 C43 C44 -177.14(15) . . . . ?
N1 C43 C44 C45 -0.8(3) . . . . ?
C43 C44 C45 C46 -0.5(3) . . . . ?
C44 C45 C46 C47 0.9(3) . . . . ?
C44 C45 C46 C51 -178.4(2) . . . . ?
C43 N1 C47 C46 -1.0(3) . . . . ?
Dy1 N1 C47 C46 177.66(13) . . . . ?
C43 N1 C47 C48 178.05(16) . . . . ?
Dy1 N1 C47 C48 -3.3(2) . . . . ?
C45 C46 C47 N1 -0.2(3) . . . . ?
C51 C46 C47 N1 179.18(17) . . . . ?
C45 C46 C47 C48 -179.22(17) . . . . ?
C51 C46 C47 C48 0.1(3) . . . . ?
C54 N2 C48 C49 3.1(3) . . . . ?
Dy1 N2 C48 C49 -179.50(13) . . . . ?
C54 N2 C48 C47 -176.19(17) . . . . ?
Dy1 N2 C48 C47 1.2(2) . . . . ?
N1 C47 C48 N2 1.3(2) . . . . ?
C46 C47 C48 N2 -179.57(16) . . . . ?
N1 C47 C48 C49 -177.95(16) . . . . ?
C46 C47 C48 C49 1.2(2) . . . . ?
N2 C48 C49 C52 -2.3(3) . . . . ?
C47 C48 C49 C52 176.95(17) . . . . ?
N2 C48 C49 C50 178.43(17) . . . . ?
C47 C48 C49 C50 -2.3(3) . . . . ?
C52 C49 C50 C51 -176.9(2) . . . . ?
C48 C49 C50 C51 2.3(3) . . . . ?
C49 C50 C51 C46 -1.0(3) . . . . ?
C47 C46 C51 C50 -0.2(3) . . . . ?
C45 C46 C51 C50 179.1(2) . . . . ?
C48 C49 C52 C53 -0.6(3) . . . . ?
C50 C49 C52 C53 178.7(2) . . . . ?
C49 C52 C53 C54 2.5(3) . . . . ?
C48 N2 C54 C53 -1.0(3) . . . . ?
Dy1 N2 C54 C53 -178.35(17) . . . . ?
C52 C53 C54 N2 -1.8(4) . . . . ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.084

