# 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_Ho
_database_code_depnum_ccdc_archive 'CCDC 2180398'
loop_
_audit_author_name
_audit_author_address
'Qing Zhong'
;ZHEJIANG SCI TECH UNIVERSITY
China
;
_audit_update_record             
;
2022-06-20 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_date             2022-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H22 F18 Ho N4 O8'
_chemical_formula_sum            'C31 H22 F18 Ho N4 O8'
_chemical_formula_weight         1085.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4307(10)
_cell_length_b                   17.0314(9)
_cell_length_c                   16.3071(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.692(4)
_cell_angle_gamma                90
_cell_volume                     3909.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1072
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      48.57
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.073
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0102
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1182 before and 0.0774 after correction.
The Ratio of minimum to maximum transmission is 0.1170.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34231
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.773
_diffrn_reflns_theta_min         3.707
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5008
_reflns_number_total             7959
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       Gd2
_computing_data_collection       ?
_computing_data_reduction        Gd2
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1150P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C5(H5), C6(H6), C1(H1), C3(H3), C7(H7), C19(H19), C24(H24),
 C29(H29)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C13(H13A,H13B,
 H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.21708(3) 0.29358(3) 0.56026(2) 0.06562(17) Uani 1 1 d . . . . .
F5 F 0.4254(3) 0.2612(2) 0.3522(2) 0.0845(10) Uani 1 1 d . . . . .
F4 F 0.5005(3) 0.3700(3) 0.3790(3) 0.0887(10) Uani 1 1 d . . . . .
F6 F 0.3512(3) 0.3713(3) 0.3230(2) 0.0908(11) Uani 1 1 d . . . . .
O3 O 0.3575(3) 0.3509(3) 0.6315(2) 0.0719(10) Uani 1 1 d . . . . .
O2 O 0.2765(3) 0.1644(2) 0.5620(2) 0.0673(9) Uani 1 1 d . . . . .
O5 O 0.2445(3) 0.2558(3) 0.7029(2) 0.0701(9) Uani 1 1 d . . . . .
O7 O 0.2189(3) 0.4199(3) 0.4994(3) 0.0716(10) Uani 1 1 d . . . . .
O4 O 0.3212(3) 0.2928(2) 0.4676(2) 0.0655(9) Uani 1 1 d . . . . .
F3 F 0.4375(4) 0.4941(3) 0.6961(3) 0.0991(12) Uani 1 1 d . . . . .
O8 O 0.1288(3) 0.3795(3) 0.6238(3) 0.0740(10) Uani 1 1 d . . . . .
F1 F 0.5620(3) 0.4659(3) 0.6517(3) 0.0989(12) Uani 1 1 d . . . . .
O6 O 0.0857(3) 0.2210(3) 0.5756(3) 0.0731(10) Uani 1 1 d . . . . .
O1 O 0.4849(3) 0.0580(3) 0.4137(3) 0.0763(10) Uani 1 1 d . . . . .
F2 F 0.5200(4) 0.3926(3) 0.7439(3) 0.1158(17) Uani 1 1 d . . . . .
N3 N 0.5582(3) 0.2138(3) 0.7814(3) 0.0634(10) Uani 1 1 d . . . . .
F13 F 0.2220(4) 0.5268(3) 0.3822(3) 0.1077(15) Uani 1 1 d . . . . .
F14 F 0.1693(5) 0.6156(3) 0.4525(3) 0.1213(18) Uani 1 1 d . . . . .
N4 N 0.6085(4) 0.2139(3) 0.9196(3) 0.0657(11) Uani 1 1 d . . . . .
N2 N 0.3114(4) 0.1229(3) 0.5089(3) 0.0653(11) Uani 1 1 d . . . . .
F9 F 0.1661(4) 0.2391(5) 0.8878(3) 0.132(2) Uani 1 1 d . . . . .
N1 N 0.4097(3) 0.0753(3) 0.4359(3) 0.0653(11) Uani 1 1 d . . . . .
F7 F 0.2813(5) 0.3068(4) 0.8615(3) 0.132(2) Uani 1 1 d . . . . .
F8 F 0.2900(4) 0.1855(5) 0.8679(3) 0.133(2) Uani 1 1 d . . . . .
F15 F 0.3100(5) 0.5725(4) 0.4942(4) 0.1255(18) Uani 1 1 d . . . . .
C9 C 0.4814(4) 0.1716(4) 0.6408(3) 0.0637(12) Uani 1 1 d . . . . .
H9 H 0.429347 0.152668 0.662101 0.076 Uiso 1 1 calc R . . . .
C4 C 0.5580(4) 0.2068(3) 0.6945(3) 0.0627(12) Uani 1 1 d . . . . .
C2 C 0.4825(4) 0.2342(4) 0.8150(3) 0.0696(14) Uani 1 1 d . . . . .
H2 H 0.420001 0.246140 0.784653 0.084 Uiso 1 1 calc R . . . .
C5 C 0.6340(4) 0.2356(4) 0.6635(4) 0.0670(13) Uani 1 1 d . . . . .
H5 H 0.685916 0.260338 0.700406 0.080 Uiso 1 1 calc R . . . .
C8 C 0.4807(4) 0.1640(3) 0.5560(3) 0.0630(12) Uani 1 1 d . . . . .
F16 F -0.0035(6) 0.5358(4) 0.6629(5) 0.154(3) Uani 1 1 d . . . . .
C6 C 0.6335(5) 0.2282(4) 0.5786(4) 0.0675(13) Uani 1 1 d . . . . .
H6 H 0.685176 0.247952 0.557352 0.081 Uiso 1 1 calc R . . . .
F10 F -0.0726(5) 0.1248(5) 0.6694(4) 0.156(3) Uani 1 1 d . . . . .
C20 C 0.3906(5) 0.3352(4) 0.4654(4) 0.0689(13) Uani 1 1 d . . . . .
F11 F -0.1053(4) 0.2035(5) 0.5619(5) 0.158(3) Uani 1 1 d . . . . .
C1 C 0.5134(4) 0.2342(4) 0.8995(4) 0.0702(14) Uani 1 1 d . . . . .
H1 H 0.475778 0.246348 0.938813 0.084 Uiso 1 1 calc R . . . .
C10 C 0.4024(4) 0.1230(3) 0.5023(3) 0.0644(12) Uani 1 1 d . . . . .
C3 C 0.6325(4) 0.2016(3) 0.8472(3) 0.0650(12) Uani 1 1 d . . . . .
H3 H 0.694175 0.186155 0.841842 0.078 Uiso 1 1 calc R . . . .
C14 C 0.3128(4) 0.0514(4) 0.3869(4) 0.0672(13) Uani 1 1 d . . . . .
C17 C 0.4237(4) 0.3840(4) 0.6073(4) 0.0690(13) Uani 1 1 d . . . . .
C7 C 0.5574(4) 0.1918(3) 0.5245(4) 0.0657(13) Uani 1 1 d . . . . .
H7 H 0.557483 0.185877 0.466589 0.079 Uiso 1 1 calc R . . . .
F18 F 0.0003(6) 0.4218(4) 0.7067(5) 0.155(3) Uani 1 1 d . . . . .
C21 C 0.4189(5) 0.3341(4) 0.3798(4) 0.0764(15) Uani 1 1 d . . . . .
C28 C 0.1888(5) 0.4863(4) 0.5116(4) 0.0780(16) Uani 1 1 d . . . . .
C15 C 0.2840(5) 0.1132(4) 0.3167(4) 0.0757(15) Uani 1 1 d . . . . .
H15A H 0.284051 0.165424 0.341859 0.114 Uiso 1 1 calc GR . . . .
H15B H 0.220269 0.101175 0.283674 0.114 Uiso 1 1 calc GR . . . .
H15C H 0.329438 0.112085 0.280028 0.114 Uiso 1 1 calc GR . . . .
C23 C 0.1881(5) 0.2367(4) 0.7476(4) 0.0744(15) Uani 1 1 d . . . . .
C11 C 0.2562(5) 0.0579(4) 0.4568(4) 0.0699(13) Uani 1 1 d . . . . .
C18 C 0.4866(6) 0.4345(4) 0.6754(4) 0.0811(17) Uani 1 1 d . . . . .
C12 C 0.1524(4) 0.0814(4) 0.4280(4) 0.0736(15) Uani 1 1 d . . . . .
H12A H 0.123918 0.086481 0.477049 0.110 Uiso 1 1 calc GR . . . .
H12B H 0.118372 0.041037 0.390207 0.110 Uiso 1 1 calc GR . . . .
H12C H 0.148121 0.131699 0.398305 0.110 Uiso 1 1 calc GR . . . .
C19 C 0.4455(5) 0.3808(4) 0.5292(4) 0.0731(14) Uani 1 1 d . . . . .
H19 H 0.498116 0.409581 0.518765 0.088 Uiso 1 1 calc R . . . .
C25 C 0.0538(5) 0.2007(4) 0.6374(4) 0.0799(16) Uani 1 1 d . . . . .
C30 C 0.1100(5) 0.4500(4) 0.6207(5) 0.0811(17) Uani 1 1 d . . . . .
F17 F 0.1105(6) 0.4977(8) 0.7541(5) 0.228(6) Uani 1 1 d . . . . .
C16 C 0.3166(5) -0.0290(4) 0.3488(4) 0.0811(17) Uani 1 1 d . . . . .
H16A H 0.355052 -0.026714 0.306233 0.122 Uiso 1 1 calc GR . . . .
H16B H 0.252088 -0.046137 0.322520 0.122 Uiso 1 1 calc GR . . . .
H16C H 0.345143 -0.066302 0.392897 0.122 Uiso 1 1 calc GR . . . .
C22 C 0.2297(5) 0.2442(5) 0.8421(4) 0.0859(19) Uani 1 1 d . . . . .
C13 C 0.2661(5) -0.0133(4) 0.5140(4) 0.0788(16) Uani 1 1 d . . . . .
H13A H 0.333098 -0.028512 0.530488 0.118 Uiso 1 1 calc GR . . . .
H13B H 0.229031 -0.056954 0.484237 0.118 Uiso 1 1 calc GR . . . .
H13C H 0.242500 -0.000425 0.564380 0.118 Uiso 1 1 calc GR . . . .
C27 C 0.2223(7) 0.5516(5) 0.4590(5) 0.094(2) Uani 1 1 d . . . . .
C31 C 0.0540(8) 0.4775(5) 0.6875(6) 0.101(2) Uani 1 1 d . . . . .
C24 C 0.0953(5) 0.2102(5) 0.7219(4) 0.089(2) Uani 1 1 d . . . . .
H24 H 0.059711 0.198248 0.762834 0.106 Uiso 1 1 calc R . . . .
C29 C 0.1329(6) 0.5073(4) 0.5683(5) 0.0856(18) Uani 1 1 d . . . . .
H29 H 0.111152 0.559768 0.570774 0.103 Uiso 1 1 calc R . . . .
F12 F -0.0411(7) 0.1014(7) 0.5600(7) 0.201(4) Uani 1 1 d . . . . .
C26 C -0.0453(7) 0.1650(8) 0.6146(5) 0.121(4) 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
Ho1 O3 2.318(4) . ?
Ho1 O2 2.360(4) . ?
Ho1 O5 2.362(4) . ?
Ho1 O7 2.372(4) . ?
Ho1 O4 2.354(4) . ?
Ho1 O8 2.328(4) . ?
Ho1 O6 2.322(4) . ?
Ho1 N4 2.480(5) 4_565 ?
F5 C21 1.332(8) . ?
F4 C21 1.329(8) . ?
F6 C21 1.347(8) . ?
O3 C17 1.246(7) . ?
O2 N2 1.303(6) . ?
O5 C23 1.248(8) . ?
O7 C28 1.243(8) . ?
O4 C20 1.242(7) . ?
F3 C18 1.324(9) . ?
O8 C30 1.229(8) . ?
F1 C18 1.344(9) . ?
O6 C25 1.245(8) . ?
O1 N1 1.252(6) . ?
F2 C18 1.323(8) . ?
N3 C4 1.422(7) . ?
N3 C2 1.370(8) . ?
N3 C3 1.357(7) . ?
F13 C27 1.319(9) . ?
F14 C27 1.323(10) . ?
N4 C1 1.382(8) . ?
N4 C3 1.318(7) . ?
N2 C10 1.340(8) . ?
N2 C11 1.511(7) . ?
F9 C22 1.306(8) . ?
N1 C10 1.375(7) . ?
N1 C14 1.506(7) . ?
F7 C22 1.299(10) . ?
F8 C22 1.332(10) . ?
F15 C27 1.319(11) . ?
C9 C4 1.387(8) . ?
C9 C8 1.387(8) . ?
C4 C5 1.393(9) . ?
C2 C1 1.351(8) . ?
C5 C6 1.390(8) . ?
C8 C10 1.449(8) . ?
C8 C7 1.401(8) . ?
F16 C31 1.298(11) . ?
C6 C7 1.394(8) . ?
F10 C26 1.257(10) . ?
C20 C21 1.537(9) . ?
C20 C19 1.396(9) . ?
F11 C26 1.261(13) . ?
C14 C15 1.543(9) . ?
C14 C11 1.544(9) . ?
C14 C16 1.510(9) . ?
C17 C18 1.535(9) . ?
C17 C19 1.379(9) . ?
F18 C31 1.306(11) . ?
C28 C27 1.546(11) . ?
C28 C29 1.401(10) . ?
C23 C22 1.531(9) . ?
C23 C24 1.389(10) . ?
C11 C12 1.520(9) . ?
C11 C13 1.518(9) . ?
C25 C24 1.386(10) . ?
C25 C26 1.523(11) . ?
C30 C31 1.564(10) . ?
C30 C29 1.384(11) . ?
F17 C31 1.254(12) . ?
F12 C26 1.411(15) . ?

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
O3 Ho1 O2 96.43(15) . . ?
O3 Ho1 O5 71.47(14) . . ?
O3 Ho1 O7 74.85(15) . . ?
O3 Ho1 O4 73.34(14) . . ?
O3 Ho1 O8 90.86(16) . . ?
O3 Ho1 O6 144.54(14) . . ?
O3 Ho1 N4 142.21(15) . 4_565 ?
O2 Ho1 O5 75.65(14) . . ?
O2 Ho1 O7 144.45(14) . . ?
O2 Ho1 N4 96.74(15) . 4_565 ?
O5 Ho1 O7 130.13(15) . . ?
O5 Ho1 N4 146.27(16) . 4_565 ?
O7 Ho1 N4 73.90(15) . 4_565 ?
O4 Ho1 O2 73.81(14) . . ?
O4 Ho1 O5 129.67(14) . . ?
O4 Ho1 O7 70.67(14) . . ?
O4 Ho1 N4 76.66(15) . 4_565 ?
O8 Ho1 O2 144.48(14) . . ?
O8 Ho1 O5 73.89(15) . . ?
O8 Ho1 O7 70.94(15) . . ?
O8 Ho1 O4 141.10(15) . . ?
O8 Ho1 N4 98.48(16) . 4_565 ?
O6 Ho1 O2 78.78(15) . . ?
O6 Ho1 O5 73.33(15) . . ?
O6 Ho1 O7 127.74(16) . . ?
O6 Ho1 O4 135.87(15) . . ?
O6 Ho1 O8 75.36(16) . . ?
O6 Ho1 N4 72.96(15) . 4_565 ?
C17 O3 Ho1 132.7(4) . . ?
N2 O2 Ho1 133.7(3) . . ?
C23 O5 Ho1 131.0(4) . . ?
C28 O7 Ho1 136.2(4) . . ?
C20 O4 Ho1 130.4(4) . . ?
C30 O8 Ho1 137.2(4) . . ?
C25 O6 Ho1 133.7(4) . . ?
C2 N3 C4 126.4(5) . . ?
C3 N3 C4 127.1(5) . . ?
C3 N3 C2 106.5(5) . . ?
C1 N4 Ho1 128.7(4) . 4_666 ?
C3 N4 Ho1 125.6(4) . 4_666 ?
C3 N4 C1 105.6(5) . . ?
O2 N2 C10 125.6(5) . . ?
O2 N2 C11 122.5(5) . . ?
C10 N2 C11 111.1(5) . . ?
O1 N1 C10 126.1(5) . . ?
O1 N1 C14 123.1(5) . . ?
C10 N1 C14 110.7(5) . . ?
C8 C9 C4 120.0(5) . . ?
C9 C4 N3 119.5(5) . . ?
C9 C4 C5 120.3(5) . . ?
C5 C4 N3 120.2(5) . . ?
C1 C2 N3 107.1(5) . . ?
C6 C5 C4 119.8(6) . . ?
C9 C8 C10 118.8(5) . . ?
C9 C8 C7 120.1(5) . . ?
C7 C8 C10 121.0(5) . . ?
C5 C6 C7 120.1(6) . . ?
O4 C20 C21 113.3(5) . . ?
O4 C20 C19 129.1(6) . . ?
C19 C20 C21 117.6(6) . . ?
C2 C1 N4 109.3(5) . . ?
N2 C10 N1 108.0(5) . . ?
N2 C10 C8 126.8(5) . . ?
N1 C10 C8 125.2(5) . . ?
N4 C3 N3 111.4(5) . . ?
N1 C14 C15 106.0(5) . . ?
N1 C14 C11 99.8(4) . . ?
N1 C14 C16 110.5(5) . . ?
C15 C14 C11 113.5(5) . . ?
C16 C14 C15 109.9(5) . . ?
C16 C14 C11 116.2(6) . . ?
O3 C17 C18 113.4(5) . . ?
O3 C17 C19 128.5(6) . . ?
C19 C17 C18 118.1(6) . . ?
C6 C7 C8 119.6(5) . . ?
F5 C21 F6 107.5(6) . . ?
F5 C21 C20 111.8(5) . . ?
F4 C21 F5 107.3(6) . . ?
F4 C21 F6 106.7(5) . . ?
F4 C21 C20 114.5(6) . . ?
F6 C21 C20 108.7(5) . . ?
O7 C28 C27 113.7(6) . . ?
O7 C28 C29 127.7(6) . . ?
C29 C28 C27 118.6(7) . . ?
O5 C23 C22 113.9(6) . . ?
O5 C23 C24 128.1(6) . . ?
C24 C23 C22 118.0(6) . . ?
N2 C11 C14 99.7(5) . . ?
N2 C11 C12 110.1(5) . . ?
N2 C11 C13 105.8(5) . . ?
C12 C11 C14 115.9(5) . . ?
C13 C11 C14 113.8(5) . . ?
C13 C11 C12 110.7(6) . . ?
F3 C18 F1 106.3(6) . . ?
F3 C18 C17 110.4(6) . . ?
F1 C18 C17 113.8(6) . . ?
F2 C18 F3 108.3(6) . . ?
F2 C18 F1 106.9(6) . . ?
F2 C18 C17 110.9(6) . . ?
C17 C19 C20 120.2(6) . . ?
O6 C25 C24 128.0(6) . . ?
O6 C25 C26 114.0(6) . . ?
C24 C25 C26 117.8(6) . . ?
O8 C30 C31 114.1(6) . . ?
O8 C30 C29 129.3(7) . . ?
C29 C30 C31 116.6(6) . . ?
F9 C22 F8 105.2(7) . . ?
F9 C22 C23 113.6(6) . . ?
F7 C22 F9 110.7(7) . . ?
F7 C22 F8 103.9(7) . . ?
F7 C22 C23 112.9(6) . . ?
F8 C22 C23 109.8(7) . . ?
F13 C27 F14 107.8(7) . . ?
F13 C27 C28 111.2(7) . . ?
F14 C27 C28 113.1(7) . . ?
F15 C27 F13 107.6(8) . . ?
F15 C27 F14 107.1(7) . . ?
F15 C27 C28 109.9(7) . . ?
F16 C31 F18 104.9(9) . . ?
F16 C31 C30 114.0(7) . . ?
F18 C31 C30 112.0(7) . . ?
F17 C31 F16 107.9(9) . . ?
F17 C31 F18 107.3(10) . . ?
F17 C31 C30 110.4(8) . . ?
C25 C24 C23 121.1(6) . . ?
C30 C29 C28 118.5(6) . . ?
F10 C26 F11 119.5(10) . . ?
F10 C26 C25 117.9(7) . . ?
F10 C26 F12 95.4(10) . . ?
F11 C26 C25 115.2(9) . . ?
F11 C26 F12 95.0(8) . . ?
F12 C26 C25 107.0(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd
_database_code_depnum_ccdc_archive 'CCDC 2180399'
loop_
_audit_author_name
_audit_author_address
'Qing Zhong'
;ZHEJIANG SCI TECH UNIVERSITY
China
;
_audit_update_record             
;
2022-06-20 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_date             2022-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H22 F18 Gd N4 O8'
_chemical_formula_sum            'C31 H22 F18 Gd N4 O8'
_chemical_formula_weight         1077.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4274(6)
_cell_length_b                   17.0891(8)
_cell_length_c                   16.3608(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.619(3)
_cell_angle_gamma                90
_cell_volume                     3936.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4331
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.12
_cell_measurement_theta_min      3.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.183
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.1078.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29719
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.305
_diffrn_reflns_theta_min         3.704
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6102
_reflns_number_total             7853
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       Gd2
_computing_data_collection       ?
_computing_data_reduction        Gd2
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1659P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C3(H3), C6(H6), C7(H7), C1(H1), C5(H5), C24(H24), C19(H19),
 C29(H29)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C12(H12A,H12B,
 H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.21681(3) 0.70590(2) 0.56093(2) 0.05454(19) Uani 1 1 d . . . . .
O8 O 0.2183(4) 0.5768(3) 0.4996(3) 0.0619(12) Uani 1 1 d . . . . .
F11 F 0.5011(4) 0.6284(3) 0.3791(4) 0.0838(14) Uani 1 1 d . . . . .
F10 F 0.4272(4) 0.7373(3) 0.3540(3) 0.0751(12) Uani 1 1 d . . . . .
F8 F 0.4407(4) 0.5067(3) 0.6973(4) 0.0923(15) Uani 1 1 d . . . . .
O6 O 0.3219(4) 0.7058(3) 0.4673(3) 0.0569(11) Uani 1 1 d . . . . .
O5 O 0.3603(4) 0.6488(3) 0.6316(3) 0.0674(13) Uani 1 1 d . . . . .
O1 O 0.4859(4) 0.9416(3) 0.4127(3) 0.0650(12) Uani 1 1 d . . . . .
O3 O 0.2429(4) 0.7442(3) 0.7055(3) 0.0604(11) Uani 1 1 d . . . . .
O2 O 0.2761(4) 0.8364(3) 0.5619(3) 0.0608(11) Uani 1 1 d . . . . .
N1 N 0.4094(4) 0.9249(3) 0.4356(3) 0.0526(12) Uani 1 1 d . . . . .
N3 N 0.5566(4) 0.7878(3) 0.7819(3) 0.0497(12) Uani 1 1 d . . . . .
O7 O 0.1270(4) 0.6175(3) 0.6240(3) 0.0669(13) Uani 1 1 d . . . . .
C8 C 0.4815(5) 0.8373(4) 0.5571(4) 0.0506(13) Uani 1 1 d . . . . .
F9 F 0.5650(4) 0.5358(3) 0.6506(4) 0.0948(16) Uani 1 1 d . . . . .
F12 F 0.3519(4) 0.6291(4) 0.3235(3) 0.0852(14) Uani 1 1 d . . . . .
F7 F 0.5231(5) 0.6086(4) 0.7429(4) 0.113(2) Uani 1 1 d . . . . .
O4 O 0.0829(4) 0.7789(4) 0.5773(4) 0.0680(13) Uani 1 1 d . . . . .
F18 F 0.2210(5) 0.4704(4) 0.3820(4) 0.0991(17) Uani 1 1 d . . . . .
F17 F 0.1716(7) 0.3812(4) 0.4545(5) 0.118(2) Uani 1 1 d . . . . .
N4 N 0.6076(4) 0.7878(3) 0.9199(4) 0.0552(13) Uani 1 1 d . . . . .
N2 N 0.3130(4) 0.8791(4) 0.5095(3) 0.0555(13) Uani 1 1 d . . . . .
C10 C 0.4023(5) 0.8781(4) 0.5021(4) 0.0513(14) Uani 1 1 d . . . . .
F2 F 0.2789(7) 0.6930(6) 0.8628(4) 0.131(3) Uani 1 1 d . . . . .
F3 F 0.1638(4) 0.7611(7) 0.8897(3) 0.126(3) Uani 1 1 d . . . . .
C9 C 0.4814(5) 0.8303(4) 0.6416(4) 0.0507(13) Uani 1 1 d . . . . .
H9 H 0.429680 0.849945 0.662674 0.061 Uiso 1 1 calc R . . . .
C2 C 0.4818(5) 0.7661(5) 0.8152(4) 0.0597(16) Uani 1 1 d . . . . .
H2 H 0.419593 0.753683 0.784813 0.072 Uiso 1 1 calc R . . . .
C30 C 0.1888(6) 0.5096(5) 0.5116(5) 0.0677(18) Uani 1 1 d . . . . .
C4 C 0.5577(5) 0.7943(3) 0.6952(4) 0.0495(14) Uani 1 1 d . . . . .
C3 C 0.6307(5) 0.7999(4) 0.8458(4) 0.0528(15) Uani 1 1 d . . . . .
H3 H 0.692116 0.815133 0.839535 0.063 Uiso 1 1 calc R . . . .
C6 C 0.6328(5) 0.7732(4) 0.5800(4) 0.0543(14) Uani 1 1 d . . . . .
H6 H 0.684474 0.752750 0.559262 0.065 Uiso 1 1 calc R . . . .
C7 C 0.5582(5) 0.8103(4) 0.5255(4) 0.0525(14) Uani 1 1 d . . . . .
H7 H 0.559443 0.817234 0.468138 0.063 Uiso 1 1 calc R . . . .
C14 C 0.3138(5) 0.9481(4) 0.3869(4) 0.0543(15) Uani 1 1 d . . . . .
F1 F 0.2895(6) 0.8097(6) 0.8689(4) 0.138(3) Uani 1 1 d . . . . .
C1 C 0.5116(5) 0.7656(5) 0.8979(4) 0.0594(16) Uani 1 1 d . . . . .
H1 H 0.473687 0.752110 0.936518 0.071 Uiso 1 1 calc R . . . .
F16 F 0.3105(5) 0.4253(5) 0.4942(5) 0.116(2) Uani 1 1 d . . . . .
F15 F -0.0068(7) 0.4609(4) 0.6603(6) 0.138(3) Uani 1 1 d . . . . .
C27 C 0.1080(6) 0.5475(5) 0.6206(6) 0.073(2) Uani 1 1 d . . . . .
C13 C 0.1543(5) 0.9181(5) 0.4275(5) 0.0640(17) Uani 1 1 d . . . . .
H13A H 0.151197 0.867146 0.399541 0.096 Uiso 1 1 calc GR . . . .
H13B H 0.120612 0.957183 0.388110 0.096 Uiso 1 1 calc GR . . . .
H13C H 0.124469 0.914270 0.475731 0.096 Uiso 1 1 calc GR . . . .
F14 F 0.0008(7) 0.5751(5) 0.7067(6) 0.147(4) Uani 1 1 d . . . . .
C5 C 0.6324(5) 0.7658(4) 0.6636(5) 0.0561(15) Uani 1 1 d . . . . .
H5 H 0.684110 0.740703 0.700155 0.067 Uiso 1 1 calc R . . . .
C15 C 0.2853(6) 0.8857(5) 0.3178(4) 0.0612(16) Uani 1 1 d . . . . .
H15A H 0.331791 0.885297 0.282165 0.092 Uiso 1 1 calc GR . . . .
H15B H 0.222293 0.898084 0.283673 0.092 Uiso 1 1 calc GR . . . .
H15C H 0.283697 0.834130 0.343600 0.092 Uiso 1 1 calc GR . . . .
C23 C 0.4902(7) 0.5668(5) 0.6754(6) 0.076(2) Uani 1 1 d . . . . .
C20 C 0.0517(7) 0.7970(5) 0.6401(6) 0.074(2) Uani 1 1 d . . . . .
F6 F -0.1052(6) 0.7977(6) 0.5597(7) 0.141(4) Uani 1 1 d . . . . .
C16 C 0.3184(6) 1.0273(5) 0.3475(6) 0.069(2) Uani 1 1 d . . . . .
H16A H 0.346566 1.065188 0.390844 0.104 Uiso 1 1 calc GR . . . .
H16B H 0.254192 1.044313 0.320383 0.104 Uiso 1 1 calc GR . . . .
H16C H 0.357583 1.024005 0.305631 0.104 Uiso 1 1 calc GR . . . .
C11 C 0.2558(5) 0.9420(4) 0.4566(4) 0.0580(15) Uani 1 1 d . . . . .
F5 F -0.0711(6) 0.8796(6) 0.6682(5) 0.141(3) Uani 1 1 d . . . . .
C12 C 0.2661(6) 1.0154(5) 0.5128(5) 0.0688(19) Uani 1 1 d . . . . .
H12A H 0.245273 1.003117 0.564492 0.103 Uiso 1 1 calc GR . . . .
H12B H 0.226750 1.057653 0.483021 0.103 Uiso 1 1 calc GR . . . .
H12C H 0.332694 1.031908 0.526524 0.103 Uiso 1 1 calc GR . . . .
C25 C 0.3922(5) 0.6640(4) 0.4653(5) 0.0577(15) Uani 1 1 d . . . . .
C22 C 0.4252(5) 0.6166(4) 0.6077(4) 0.0584(16) Uani 1 1 d . . . . .
C17 C 0.1867(6) 0.7620(5) 0.7499(5) 0.0668(18) Uani 1 1 d . . . . .
C24 C 0.4463(5) 0.6190(5) 0.5292(5) 0.0630(17) Uani 1 1 d . . . . .
H24 H 0.498413 0.589589 0.518834 0.076 Uiso 1 1 calc R . . . .
F13 F 0.1069(7) 0.4999(11) 0.7524(6) 0.223(8) Uani 1 1 d . . . . .
C28 C 0.0545(9) 0.5202(6) 0.6879(8) 0.093(3) Uani 1 1 d . . . . .
C19 C 0.0913(7) 0.7873(7) 0.7235(6) 0.085(3) Uani 1 1 d . . . . .
H19 H 0.054645 0.797530 0.764010 0.103 Uiso 1 1 calc R . . . .
C18 C 0.2260(7) 0.7534(8) 0.8423(6) 0.084(3) Uani 1 1 d . . . . .
C26 C 0.4201(6) 0.6667(5) 0.3805(5) 0.0662(18) Uani 1 1 d . . . . .
C29 C 0.1321(8) 0.4908(5) 0.5672(6) 0.081(2) Uani 1 1 d . . . . .
H29 H 0.109432 0.438777 0.569104 0.098 Uiso 1 1 calc R . . . .
F4 F -0.0395(10) 0.9021(10) 0.5651(10) 0.217(7) Uani 1 1 d . . . . .
C31 C 0.2240(9) 0.4452(6) 0.4597(7) 0.089(3) Uani 1 1 d . . . . .
C21 C -0.0502(10) 0.8291(14) 0.6176(7) 0.145(7) 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
Gd1 O8 2.425(5) . ?
Gd1 O6 2.379(5) . ?
Gd1 O5 2.351(5) . ?
Gd1 O3 2.403(5) . ?
Gd1 O2 2.388(6) . ?
Gd1 O7 2.369(5) . ?
Gd1 O4 2.365(6) . ?
Gd1 N4 2.496(6) 4_575 ?
O8 C30 1.255(10) . ?
F11 C26 1.344(9) . ?
F10 C26 1.293(11) . ?
F8 C23 1.343(11) . ?
O6 C25 1.247(9) . ?
O5 C22 1.223(9) . ?
O1 N1 1.274(8) . ?
O3 C17 1.237(9) . ?
O2 N2 1.323(8) . ?
N1 C10 1.373(8) . ?
N1 C14 1.488(9) . ?
N3 C2 1.362(9) . ?
N3 C4 1.427(9) . ?
N3 C3 1.339(9) . ?
O7 C27 1.226(10) . ?
C8 C10 1.467(9) . ?
C8 C9 1.387(9) . ?
C8 C7 1.399(10) . ?
F9 C23 1.342(11) . ?
F12 C26 1.360(10) . ?
F7 C23 1.313(11) . ?
O4 C20 1.247(11) . ?
F18 C31 1.334(13) . ?
F17 C31 1.322(13) . ?
N4 C3 1.341(10) . ?
N4 C1 1.405(9) . ?
N2 C10 1.320(9) . ?
N2 C11 1.509(9) . ?
F2 C18 1.283(14) . ?
F3 C18 1.314(10) . ?
C9 C4 1.392(10) . ?
C2 C1 1.327(10) . ?
C30 C29 1.388(12) . ?
C30 C31 1.543(13) . ?
C4 C5 1.382(10) . ?
C6 C7 1.392(11) . ?
C6 C5 1.375(10) . ?
C14 C15 1.544(10) . ?
C14 C16 1.507(10) . ?
C14 C11 1.559(10) . ?
F1 C18 1.334(14) . ?
F16 C31 1.298(14) . ?
F15 C28 1.357(14) . ?
C27 C28 1.548(13) . ?
C27 C29 1.399(13) . ?
C13 C11 1.494(11) . ?
F14 C28 1.297(13) . ?
C23 C22 1.543(12) . ?
C20 C19 1.370(14) . ?
C20 C21 1.536(14) . ?
F6 C21 1.220(18) . ?
C11 C12 1.542(11) . ?
F5 C21 1.276(16) . ?
C25 C24 1.392(11) . ?
C25 C26 1.528(11) . ?
C22 C24 1.383(11) . ?
C17 C19 1.417(13) . ?
C17 C18 1.502(12) . ?
F13 C28 1.207(15) . ?
F4 C21 1.54(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
O8 Gd1 N4 73.61(18) . 4_575 ?
O6 Gd1 O8 70.64(16) . . ?
O6 Gd1 O3 130.49(17) . . ?
O6 Gd1 O2 74.18(16) . . ?
O6 Gd1 N4 76.54(19) . 4_575 ?
O5 Gd1 O8 74.90(18) . . ?
O5 Gd1 O6 72.57(18) . . ?
O5 Gd1 O3 72.38(17) . . ?
O5 Gd1 O2 96.24(19) . . ?
O5 Gd1 O7 91.6(2) . . ?
O5 Gd1 O4 144.77(18) . . ?
O5 Gd1 N4 141.53(19) . 4_575 ?
O3 Gd1 O8 129.89(18) . . ?
O3 Gd1 N4 146.04(19) . 4_575 ?
O2 Gd1 O8 144.78(16) . . ?
O2 Gd1 O3 76.10(17) . . ?
O2 Gd1 N4 96.85(18) . 4_575 ?
O7 Gd1 O8 69.86(18) . . ?
O7 Gd1 O6 140.05(17) . . ?
O7 Gd1 O3 74.20(19) . . ?
O7 Gd1 O2 145.27(17) . . ?
O7 Gd1 N4 97.8(2) . 4_575 ?
O4 Gd1 O8 127.47(19) . . ?
O4 Gd1 O6 136.45(19) . . ?
O4 Gd1 O3 72.59(18) . . ?
O4 Gd1 O2 78.85(19) . . ?
O4 Gd1 O7 75.4(2) . . ?
O4 Gd1 N4 73.5(2) . 4_575 ?
C30 O8 Gd1 137.2(5) . . ?
C25 O6 Gd1 130.8(5) . . ?
C22 O5 Gd1 133.1(5) . . ?
C17 O3 Gd1 131.5(5) . . ?
N2 O2 Gd1 134.8(4) . . ?
O1 N1 C10 125.7(6) . . ?
O1 N1 C14 123.0(5) . . ?
C10 N1 C14 111.1(5) . . ?
C2 N3 C4 127.0(6) . . ?
C3 N3 C2 107.3(6) . . ?
C3 N3 C4 125.7(6) . . ?
C27 O7 Gd1 137.8(5) . . ?
C9 C8 C10 118.9(6) . . ?
C9 C8 C7 120.8(6) . . ?
C7 C8 C10 120.2(6) . . ?
C20 O4 Gd1 132.4(6) . . ?
C3 N4 Gd1 126.6(5) . 4_676 ?
C3 N4 C1 103.7(6) . . ?
C1 N4 Gd1 129.5(5) . 4_676 ?
O2 N2 C11 121.2(6) . . ?
C10 N2 O2 126.2(6) . . ?
C10 N2 C11 112.3(6) . . ?
N1 C10 C8 125.5(6) . . ?
N2 C10 N1 107.9(6) . . ?
N2 C10 C8 126.5(6) . . ?
C8 C9 C4 119.6(6) . . ?
C1 C2 N3 107.5(7) . . ?
O8 C30 C29 125.7(8) . . ?
O8 C30 C31 113.8(8) . . ?
C29 C30 C31 120.5(8) . . ?
C9 C4 N3 118.8(6) . . ?
C5 C4 N3 121.6(6) . . ?
C5 C4 C9 119.6(6) . . ?
N3 C3 N4 111.6(6) . . ?
C5 C6 C7 120.5(7) . . ?
C6 C7 C8 118.5(6) . . ?
N1 C14 C15 106.0(6) . . ?
N1 C14 C16 110.2(6) . . ?
N1 C14 C11 100.0(5) . . ?
C15 C14 C11 113.0(6) . . ?
C16 C14 C15 109.7(6) . . ?
C16 C14 C11 117.0(7) . . ?
C2 C1 N4 110.0(6) . . ?
O7 C27 C28 113.8(8) . . ?
O7 C27 C29 128.4(8) . . ?
C29 C27 C28 117.7(8) . . ?
C6 C5 C4 120.9(7) . . ?
F8 C23 C22 109.8(8) . . ?
F9 C23 F8 106.7(7) . . ?
F9 C23 C22 113.8(8) . . ?
F7 C23 F8 107.9(8) . . ?
F7 C23 F9 107.7(8) . . ?
F7 C23 C22 110.8(7) . . ?
O4 C20 C19 130.1(8) . . ?
O4 C20 C21 112.9(8) . . ?
C19 C20 C21 116.8(8) . . ?
N2 C11 C14 98.8(6) . . ?
N2 C11 C12 105.6(6) . . ?
C13 C11 N2 111.3(6) . . ?
C13 C11 C14 115.5(6) . . ?
C13 C11 C12 111.9(7) . . ?
C12 C11 C14 112.6(6) . . ?
O6 C25 C24 128.6(7) . . ?
O6 C25 C26 112.5(7) . . ?
C24 C25 C26 118.9(7) . . ?
O5 C22 C23 114.0(7) . . ?
O5 C22 C24 128.6(7) . . ?
C24 C22 C23 117.4(7) . . ?
O3 C17 C19 127.8(8) . . ?
O3 C17 C18 114.5(8) . . ?
C19 C17 C18 117.6(8) . . ?
C22 C24 C25 120.8(7) . . ?
F15 C28 C27 112.3(9) . . ?
F14 C28 F15 103.9(11) . . ?
F14 C28 C27 111.5(8) . . ?
F13 C28 F15 108.4(12) . . ?
F13 C28 C27 113.3(11) . . ?
F13 C28 F14 107.0(13) . . ?
C20 C19 C17 120.4(8) . . ?
F2 C18 F3 111.7(10) . . ?
F2 C18 F1 99.7(10) . . ?
F2 C18 C17 114.4(9) . . ?
F3 C18 F1 104.1(9) . . ?
F3 C18 C17 115.4(8) . . ?
F1 C18 C17 109.9(9) . . ?
F11 C26 F12 105.1(6) . . ?
F11 C26 C25 113.8(7) . . ?
F10 C26 F11 108.4(6) . . ?
F10 C26 F12 108.1(7) . . ?
F10 C26 C25 112.8(6) . . ?
F12 C26 C25 108.3(6) . . ?
C30 C29 C27 120.8(8) . . ?
F18 C31 C30 110.4(8) . . ?
F17 C31 F18 107.9(9) . . ?
F17 C31 C30 111.9(9) . . ?
F16 C31 F18 109.1(9) . . ?
F16 C31 F17 107.1(10) . . ?
F16 C31 C30 110.4(9) . . ?
C20 C21 F4 102.4(14) . . ?
F6 C21 C20 117.0(12) . . ?
F6 C21 F5 126.6(11) . . ?
F6 C21 F4 92.8(12) . . ?
F5 C21 C20 115.8(11) . . ?
F5 C21 F4 83.2(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Yb
_database_code_depnum_ccdc_archive 'CCDC 2180402'
loop_
_audit_author_name
_audit_author_address
'Qing Zhong'
;ZHEJIANG SCI TECH UNIVERSITY
China
;
_audit_update_record             
;
2022-06-20 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H22 F18 N4 O8 Yb'
_chemical_formula_sum            'C31 H22 F18 N4 O8 Yb'
_chemical_formula_weight         1093.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.35550(10)
_cell_length_b                   16.92350(10)
_cell_length_c                   16.18900(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.26
_cell_angle_gamma                90
_cell_volume                     3843.35(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.5610
_cell_measurement_theta_min      2.6000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.817
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.80030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52181
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.855
_diffrn_reflns_theta_min         3.741
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7787
_reflns_number_total             7913
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.451
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+25.6513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C6(H6), C7(H7), C1(H1), C2(H2), C5(H5), C29(H29), C19(H19),
 C24(H24)
2.b Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C13(H13a,H13b,H13c), C15(H15a,H15b,H15c), C12(H12a,H12b,
 H12c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.21845(2) 0.29348(2) 0.56123(2) 0.01667(8) Uani 1 1 d . . . . .
F4 F 0.5013(2) 0.37186(18) 0.3799(2) 0.0334(7) Uani 1 1 d . . . . .
F5 F 0.4273(2) 0.26170(17) 0.35276(18) 0.0304(6) Uani 1 1 d . . . . .
O7 O 0.2207(2) 0.41987(19) 0.5013(2) 0.0227(6) Uani 1 1 d . . . . .
F3 F 0.4360(2) 0.49467(19) 0.7000(2) 0.0402(7) Uani 1 1 d . . . . .
O4 O 0.3208(2) 0.29294(17) 0.46921(18) 0.0161(6) Uani 1 1 d . . . . .
F6 F 0.3516(2) 0.3719(2) 0.32387(19) 0.0360(7) Uani 1 1 d . . . . .
N1 N 0.4101(2) 0.0757(2) 0.4349(2) 0.0139(6) Uani 1 1 d . . . . .
O1 O 0.4863(2) 0.05829(19) 0.41166(19) 0.0218(6) Uani 1 1 d . . . . .
O3 O 0.3559(2) 0.35097(19) 0.63300(19) 0.0240(7) Uani 1 1 d . . . . .
F1 F 0.5176(3) 0.3916(2) 0.7468(2) 0.0551(11) Uani 1 1 d . . . . .
F14 F 0.2230(3) 0.5278(2) 0.3825(2) 0.0446(8) Uani 1 1 d . . . . .
O6 O 0.0893(2) 0.21933(19) 0.5752(2) 0.0228(7) Uani 1 1 d . . . . .
O2 O 0.2762(2) 0.16551(18) 0.56273(18) 0.0193(6) Uani 1 1 d . . . . .
O8 O 0.1277(2) 0.37645(19) 0.6235(2) 0.0230(7) Uani 1 1 d . . . . .
N3 N 0.5591(2) 0.2122(2) 0.7835(2) 0.0134(7) Uani 1 1 d . . . . .
F2 F 0.5628(2) 0.4645(2) 0.6551(2) 0.0418(8) Uani 1 1 d . . . . .
O5 O 0.2459(2) 0.25526(19) 0.70276(19) 0.0205(6) Uani 1 1 d . . . . .
F16 F -0.0056(3) 0.4160(2) 0.7050(3) 0.0598(11) Uani 1 1 d . . . . .
F15 F 0.1660(3) 0.6164(2) 0.4528(2) 0.0513(9) Uani 1 1 d . . . . .
F9 F 0.1659(2) 0.2353(3) 0.8894(2) 0.0542(11) Uani 1 1 d . . . . .
F13 F 0.3089(3) 0.5752(2) 0.4970(2) 0.0513(9) Uani 1 1 d . . . . .
F8 F 0.2840(3) 0.3026(3) 0.8638(2) 0.0594(11) Uani 1 1 d . . . . .
N4 N 0.6109(2) 0.2119(2) 0.9227(2) 0.0163(7) Uani 1 1 d . . . . .
F7 F 0.2910(3) 0.1789(3) 0.8675(2) 0.0616(12) Uani 1 1 d . . . . .
N2 N 0.3122(2) 0.1231(2) 0.5095(2) 0.0176(7) Uani 1 1 d . . . . .
C9 C 0.4824(3) 0.1706(2) 0.6425(2) 0.0150(8) Uani 1 1 d . . . . .
H9 H 0.431301 0.151763 0.663782 0.018 Uiso 1 1 calc R . . . .
C8 C 0.4824(3) 0.1633(2) 0.5570(2) 0.0136(7) Uani 1 1 d . . . . .
C3 C 0.6344(3) 0.2002(2) 0.8485(3) 0.0135(7) Uani 1 1 d . . . . .
H3 H 0.694900 0.185684 0.841993 0.016 Uiso 1 1 calc R . . . .
C10 C 0.4029(3) 0.1225(2) 0.5020(2) 0.0151(8) Uani 1 1 d . . . . .
F18 F -0.0105(3) 0.5333(2) 0.6614(3) 0.0686(13) Uani 1 1 d . . . . .
C4 C 0.5593(3) 0.2061(2) 0.6957(2) 0.0133(8) Uani 1 1 d . . . . .
C6 C 0.6346(3) 0.2285(2) 0.5788(3) 0.0164(8) Uani 1 1 d . . . . .
H6 H 0.685075 0.248503 0.557492 0.020 Uiso 1 1 calc R . . . .
C7 C 0.5591(3) 0.1916(2) 0.5248(3) 0.0154(8) Uani 1 1 d . . . . .
H7 H 0.559524 0.185726 0.467721 0.018 Uiso 1 1 calc R . . . .
C14 C 0.3129(3) 0.0524(2) 0.3861(2) 0.0149(8) Uani 1 1 d . . . . .
F11 F -0.0727(3) 0.1249(3) 0.6727(2) 0.0687(14) Uani 1 1 d . . . . .
F12 F -0.1045(3) 0.2054(3) 0.5667(3) 0.0744(15) Uani 1 1 d . . . . .
C1 C 0.4822(3) 0.2314(3) 0.8180(3) 0.0188(8) Uani 1 1 d . . . . .
H1 H 0.420539 0.242371 0.788773 0.023 Uiso 1 1 calc R . . . .
C16 C 0.2838(3) 0.1147(3) 0.3166(3) 0.0193(8) Uani 1 1 d . . . . .
H16A H 0.281312 0.165740 0.342032 0.029 Uiso 1 1 calc GR . . . .
H16B H 0.222142 0.101835 0.283089 0.029 Uiso 1 1 calc GR . . . .
H16C H 0.329687 0.115625 0.281314 0.029 Uiso 1 1 calc GR . . . .
C2 C 0.5141(3) 0.2310(3) 0.9025(3) 0.0194(9) Uani 1 1 d . . . . .
H2 H 0.476989 0.241789 0.941708 0.023 Uiso 1 1 calc R . . . .
C28 C 0.1877(3) 0.4866(3) 0.5121(3) 0.0234(9) Uani 1 1 d . . . . .
C11 C 0.2558(3) 0.0580(3) 0.4572(3) 0.0173(8) Uani 1 1 d . . . . .
C13 C 0.1524(3) 0.0823(3) 0.4288(3) 0.0216(9) Uani 1 1 d . . . . .
H13A H 0.123974 0.086944 0.477193 0.032 Uiso 1 1 calc GR . . . .
H13B H 0.118734 0.043026 0.391067 0.032 Uiso 1 1 calc GR . . . .
H13C H 0.148816 0.132180 0.400152 0.032 Uiso 1 1 calc GR . . . .
C5 C 0.6356(3) 0.2358(2) 0.6646(3) 0.0163(8) Uani 1 1 d . . . . .
H5 H 0.686506 0.260168 0.700753 0.020 Uiso 1 1 calc R . . . .
F10 F -0.0375(4) 0.0974(3) 0.5577(3) 0.0844(17) Uani 1 1 d . . . . .
C15 C 0.3166(3) -0.0285(3) 0.3469(3) 0.0240(9) Uani 1 1 d . . . . .
H15A H 0.354954 -0.026069 0.305048 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.253263 -0.045076 0.320799 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.344095 -0.065675 0.390035 0.036 Uiso 1 1 calc GR . . . .
C30 C 0.1053(3) 0.4475(3) 0.6205(3) 0.0262(10) Uani 1 1 d . . . . .
F17 F 0.1067(3) 0.4949(4) 0.7567(3) 0.102(2) Uani 1 1 d . . . . .
C17 C 0.4865(4) 0.4349(3) 0.6785(3) 0.0302(11) Uani 1 1 d . . . . .
C20 C 0.3917(3) 0.3354(3) 0.4666(3) 0.0187(8) Uani 1 1 d . . . . .
C29 C 0.1284(4) 0.5055(3) 0.5674(3) 0.0306(11) Uani 1 1 d . . . . .
H29 H 0.104503 0.556508 0.568687 0.037 Uiso 1 1 calc R . . . .
C12 C 0.2665(3) -0.0142(3) 0.5143(3) 0.0273(10) Uani 1 1 d . . . . .
H12A H 0.332836 -0.026860 0.532663 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.233671 -0.058166 0.483627 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.239670 -0.003240 0.562559 0.041 Uiso 1 1 calc GR . . . .
C21 C 0.4197(3) 0.3354(3) 0.3807(3) 0.0234(9) Uani 1 1 d . . . . .
C19 C 0.4454(3) 0.3819(3) 0.5305(3) 0.0228(9) Uani 1 1 d . . . . .
H19 H 0.496451 0.411169 0.520039 0.027 Uiso 1 1 calc R . . . .
C25 C 0.0567(4) 0.1975(3) 0.6370(3) 0.0291(11) Uani 1 1 d . . . . .
C18 C 0.4230(3) 0.3845(3) 0.6091(3) 0.0233(9) Uani 1 1 d . . . . .
C23 C 0.1898(3) 0.2344(3) 0.7479(3) 0.0238(9) Uani 1 1 d . . . . .
C31 C 0.0489(4) 0.4734(4) 0.6875(4) 0.0395(13) Uani 1 1 d . . . . .
C24 C 0.0976(4) 0.2051(3) 0.7221(3) 0.0328(12) Uani 1 1 d . . . . .
H24 H 0.063303 0.190455 0.762330 0.039 Uiso 1 1 calc R . . . .
C22 C 0.2311(4) 0.2391(4) 0.8429(3) 0.0343(12) Uani 1 1 d . . . . .
C27 C 0.2207(4) 0.5526(3) 0.4600(3) 0.0342(11) Uani 1 1 d . . . . .
C26 C -0.0419(4) 0.1584(4) 0.6114(4) 0.0456(16) 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
Yb1 O7 2.352(3) . ?
Yb1 O4 2.303(3) . ?
Yb1 O3 2.284(3) . ?
Yb1 O6 2.289(3) . ?
Yb1 O2 2.317(3) . ?
Yb1 O8 2.290(3) . ?
Yb1 O5 2.332(3) . ?
Yb1 N4 2.440(3) 4_565 ?
F4 C21 1.326(5) . ?
F5 C21 1.338(6) . ?
O7 C28 1.251(6) . ?
F3 C17 1.333(6) . ?
O4 C20 1.254(5) . ?
F6 C21 1.342(5) . ?
N1 O1 1.264(5) . ?
N1 C10 1.365(5) . ?
N1 C14 1.503(5) . ?
O3 C18 1.249(6) . ?
F1 C17 1.323(6) . ?
F14 C27 1.331(6) . ?
O6 C25 1.247(6) . ?
O2 N2 1.309(5) . ?
O8 C30 1.242(6) . ?
N3 C3 1.354(5) . ?
N3 C4 1.427(5) . ?
N3 C1 1.376(5) . ?
F2 C17 1.331(6) . ?
O5 C23 1.248(6) . ?
F16 C31 1.315(7) . ?
F15 C27 1.326(7) . ?
F9 C22 1.322(6) . ?
F13 C27 1.337(7) . ?
F8 C22 1.318(7) . ?
N4 C3 1.330(5) . ?
N4 C2 1.396(5) . ?
F7 C22 1.338(7) . ?
N2 C10 1.333(5) . ?
N2 C11 1.516(5) . ?
C9 C8 1.389(5) . ?
C9 C4 1.385(5) . ?
C8 C10 1.464(5) . ?
C8 C7 1.400(6) . ?
F18 C31 1.334(7) . ?
C4 C5 1.392(6) . ?
C6 C7 1.389(6) . ?
C6 C5 1.392(6) . ?
C14 C16 1.533(6) . ?
C14 C11 1.551(6) . ?
C14 C15 1.516(5) . ?
F11 C26 1.299(6) . ?
F12 C26 1.300(8) . ?
C1 C2 1.347(6) . ?
C28 C29 1.398(7) . ?
C28 C27 1.534(7) . ?
C11 C13 1.515(6) . ?
C11 C12 1.520(6) . ?
F10 C26 1.361(9) . ?
C30 C29 1.391(7) . ?
C30 C31 1.548(7) . ?
F17 C31 1.297(7) . ?
C17 C18 1.545(6) . ?
C20 C21 1.528(6) . ?
C20 C19 1.394(6) . ?
C19 C18 1.377(7) . ?
C25 C24 1.384(7) . ?
C25 C26 1.537(7) . ?
C23 C24 1.392(7) . ?
C23 C22 1.527(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Yb1 N4 73.52(11) . 4_565 ?
O4 Yb1 O7 70.74(10) . . ?
O4 Yb1 O2 74.17(10) . . ?
O4 Yb1 O5 129.50(10) . . ?
O4 Yb1 N4 76.78(11) . 4_565 ?
O3 Yb1 O7 74.71(11) . . ?
O3 Yb1 O4 74.34(11) . . ?
O3 Yb1 O6 144.43(11) . . ?
O3 Yb1 O2 97.14(11) . . ?
O3 Yb1 O8 91.49(12) . . ?
O3 Yb1 O5 70.78(11) . . ?
O3 Yb1 N4 142.50(11) . 4_565 ?
O6 Yb1 O7 128.45(11) . . ?
O6 Yb1 O4 134.65(11) . . ?
O6 Yb1 O2 77.41(11) . . ?
O6 Yb1 O8 75.17(12) . . ?
O6 Yb1 O5 73.88(11) . . ?
O6 Yb1 N4 72.71(11) . 4_565 ?
O2 Yb1 O7 144.89(10) . . ?
O2 Yb1 O5 75.23(11) . . ?
O2 Yb1 N4 97.45(11) . 4_565 ?
O8 Yb1 O7 71.51(11) . . ?
O8 Yb1 O4 141.97(11) . . ?
O8 Yb1 O2 143.55(11) . . ?
O8 Yb1 O5 74.41(11) . . ?
O8 Yb1 N4 96.85(12) . 4_565 ?
O5 Yb1 O7 130.03(11) . . ?
O5 Yb1 N4 146.59(11) . 4_565 ?
C28 O7 Yb1 136.4(3) . . ?
C20 O4 Yb1 130.8(3) . . ?
O1 N1 C10 126.0(3) . . ?
O1 N1 C14 123.2(3) . . ?
C10 N1 C14 110.5(3) . . ?
C18 O3 Yb1 132.5(3) . . ?
C25 O6 Yb1 133.7(3) . . ?
N2 O2 Yb1 134.1(3) . . ?
C30 O8 Yb1 138.0(3) . . ?
C3 N3 C4 126.4(3) . . ?
C3 N3 C1 107.3(3) . . ?
C1 N3 C4 126.3(3) . . ?
C23 O5 Yb1 131.2(3) . . ?
C3 N4 Yb1 126.4(3) . 4_666 ?
C3 N4 C2 104.7(3) . . ?
C2 N4 Yb1 128.9(3) . 4_666 ?
O2 N2 C10 126.5(3) . . ?
O2 N2 C11 121.8(3) . . ?
C10 N2 C11 111.1(3) . . ?
C4 C9 C8 119.3(4) . . ?
C9 C8 C10 118.9(4) . . ?
C9 C8 C7 120.5(4) . . ?
C7 C8 C10 120.5(4) . . ?
N4 C3 N3 111.4(4) . . ?
N1 C10 C8 125.2(4) . . ?
N2 C10 N1 108.6(3) . . ?
N2 C10 C8 126.2(4) . . ?
C9 C4 N3 118.8(4) . . ?
C9 C4 C5 121.1(4) . . ?
C5 C4 N3 120.1(4) . . ?
C7 C6 C5 120.7(4) . . ?
C6 C7 C8 119.3(4) . . ?
N1 C14 C16 106.4(3) . . ?
N1 C14 C11 99.9(3) . . ?
N1 C14 C15 110.2(3) . . ?
C16 C14 C11 113.5(3) . . ?
C15 C14 C16 110.1(3) . . ?
C15 C14 C11 115.9(4) . . ?
C2 C1 N3 106.3(4) . . ?
C1 C2 N4 110.2(4) . . ?
O7 C28 C29 126.7(4) . . ?
O7 C28 C27 114.2(4) . . ?
C29 C28 C27 119.1(4) . . ?
N2 C11 C14 98.9(3) . . ?
N2 C11 C12 105.8(3) . . ?
C13 C11 N2 110.2(3) . . ?
C13 C11 C14 115.4(3) . . ?
C13 C11 C12 111.6(4) . . ?
C12 C11 C14 113.7(4) . . ?
C6 C5 C4 119.1(4) . . ?
O8 C30 C29 127.9(4) . . ?
O8 C30 C31 114.6(5) . . ?
C29 C30 C31 117.5(5) . . ?
F3 C17 C18 109.8(4) . . ?
F1 C17 F3 107.9(5) . . ?
F1 C17 F2 107.2(4) . . ?
F1 C17 C18 110.2(4) . . ?
F2 C17 F3 108.4(4) . . ?
F2 C17 C18 113.2(4) . . ?
O4 C20 C21 113.8(4) . . ?
O4 C20 C19 128.5(4) . . ?
C19 C20 C21 117.7(4) . . ?
C30 C29 C28 119.4(5) . . ?
F4 C21 F5 107.2(4) . . ?
F4 C21 F6 107.2(4) . . ?
F4 C21 C20 114.3(4) . . ?
F5 C21 F6 107.3(4) . . ?
F5 C21 C20 111.3(4) . . ?
F6 C21 C20 109.2(4) . . ?
C18 C19 C20 120.2(4) . . ?
O6 C25 C24 128.2(5) . . ?
O6 C25 C26 113.1(4) . . ?
C24 C25 C26 118.7(4) . . ?
O3 C18 C17 113.6(4) . . ?
O3 C18 C19 128.2(4) . . ?
C19 C18 C17 118.2(4) . . ?
O5 C23 C24 128.0(4) . . ?
O5 C23 C22 114.5(4) . . ?
C24 C23 C22 117.5(4) . . ?
F16 C31 F18 105.1(5) . . ?
F16 C31 C30 111.4(4) . . ?
F18 C31 C30 112.8(5) . . ?
F17 C31 F16 108.8(6) . . ?
F17 C31 F18 108.0(6) . . ?
F17 C31 C30 110.5(5) . . ?
C25 C24 C23 120.5(4) . . ?
F9 C22 F7 106.3(5) . . ?
F9 C22 C23 113.6(4) . . ?
F8 C22 F9 109.5(5) . . ?
F8 C22 F7 104.3(5) . . ?
F8 C22 C23 112.3(4) . . ?
F7 C22 C23 110.4(5) . . ?
F14 C27 F13 107.5(5) . . ?
F14 C27 C28 111.2(4) . . ?
F15 C27 F14 107.8(4) . . ?
F15 C27 F13 107.0(5) . . ?
F15 C27 C28 113.3(5) . . ?
F13 C27 C28 109.7(4) . . ?
F11 C26 F12 112.6(6) . . ?
F11 C26 F10 103.1(6) . . ?
F11 C26 C25 115.2(5) . . ?
F12 C26 F10 103.2(5) . . ?
F12 C26 C25 112.0(5) . . ?
F10 C26 C25 109.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Dy
_database_code_depnum_ccdc_archive 'CCDC 2180400'
loop_
_audit_author_name
_audit_author_address
'Qing Zhong'
;ZHEJIANG SCI TECH UNIVERSITY
China
;
_audit_update_record             
;
2022-06-20 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_date             2022-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H22 Dy F18 N4 O8'
_chemical_formula_sum            'C31 H22 Dy F18 N4 O8'
_chemical_formula_weight         1083.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4366(6)
_cell_length_b                   17.0425(6)
_cell_length_c                   16.3265(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.7020(10)
_cell_angle_gamma                90
_cell_volume                     3918.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7517
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0110
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.3986.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70328
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_min         2.131
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6390
_reflns_number_total             7988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       Gd2
_computing_data_collection       ?
_computing_data_reduction        Gd2
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.076
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+7.3821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010),
 C014(H014), C019(H019), C01E(H01M), C01L(H01N)
2.b Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C015(H01D,H01E,H01F), C01C(H01G,H01H,H01I), C01D(H01J,
 H01K,H01L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.78281(2) 0.29356(2) 0.43997(2) 0.02646(10) Uani 1 1 d . . . . .
O4 O 0.6789(3) 0.2927(2) 0.5326(2) 0.0300(8) Uani 1 1 d . . . . .
O7 O 0.7808(3) 0.4202(2) 0.5004(3) 0.0369(9) Uani 1 1 d . . . . .
F004 F 0.4996(3) 0.3697(2) 0.6214(3) 0.0505(9) Uani 1 1 d . . . . .
F005 F 0.5742(3) 0.2613(2) 0.6481(2) 0.0495(9) Uani 1 1 d . . . . .
O2 O 0.7237(3) 0.1641(2) 0.4386(2) 0.0313(8) Uani 1 1 d . . . . .
F007 F 0.5613(3) 0.4938(3) 0.3037(3) 0.0608(11) Uani 1 1 d . . . . .
O3 O 0.6412(3) 0.3507(2) 0.3685(2) 0.0352(9) Uani 1 1 d . . . . .
O6 O 0.9151(3) 0.2210(3) 0.4244(3) 0.0377(9) Uani 1 1 d . . . . .
F00A F 0.6488(3) 0.3710(3) 0.6774(2) 0.0537(10) Uani 1 1 d . . . . .
O5 O 0.7560(3) 0.2558(3) 0.2971(2) 0.0343(9) Uani 1 1 d . . . . .
N1 N 0.5905(3) 0.0755(3) 0.5647(3) 0.0292(10) Uani 1 1 d . . . . .
O8 O 0.8711(3) 0.3799(3) 0.3767(3) 0.0373(9) Uani 1 1 d . . . . .
O1 O 0.5149(3) 0.0580(3) 0.5871(3) 0.0395(10) Uani 1 1 d . . . . .
N3 N 0.4421(3) 0.2137(3) 0.2188(3) 0.0286(9) Uani 1 1 d . . . . .
F00G F 0.4784(4) 0.3924(3) 0.2571(3) 0.0749(15) Uani 1 1 d . . . . .
F00H F 0.4372(3) 0.4651(3) 0.3492(3) 0.0614(12) Uani 1 1 d . . . . .
N4 N 0.3914(3) 0.2138(3) 0.0815(3) 0.0308(10) Uani 1 1 d . . . . .
N2 N 0.6874(3) 0.1223(3) 0.4908(3) 0.0278(9) Uani 1 1 d . . . . .
F00K F 0.7783(4) 0.5278(3) 0.6181(3) 0.0711(13) Uani 1 1 d . . . . .
C00L C 0.5981(4) 0.1227(3) 0.4983(3) 0.0270(10) Uani 1 1 d . . . . .
C00M C 0.3678(4) 0.2015(3) 0.1537(3) 0.0296(11) Uani 1 1 d . . . . .
H00M H 0.306288 0.186014 0.159384 0.035 Uiso 1 1 calc R . . . .
F00N F 0.8351(3) 0.2393(5) 0.1121(3) 0.097(2) Uani 1 1 d . . . . .
C00O C 0.5184(4) 0.1705(3) 0.3592(3) 0.0270(10) Uani 1 1 d . . . . .
H00O H 0.570142 0.151186 0.337881 0.032 Uiso 1 1 calc R . . . .
C00P C 0.5186(4) 0.1635(3) 0.4440(3) 0.0263(10) Uani 1 1 d . . . . .
F00Q F 0.8295(4) 0.6159(3) 0.5469(3) 0.0829(16) Uani 1 1 d . . . . .
F00R F 0.7195(5) 0.3060(4) 0.1384(3) 0.096(2) Uani 1 1 d . . . . .
F00S F 0.7105(4) 0.1864(5) 0.1329(3) 0.101(2) Uani 1 1 d . . . . .
C00T C 0.6873(4) 0.0519(3) 0.6133(3) 0.0297(11) Uani 1 1 d . . . . .
C00U C 0.4421(4) 0.2060(3) 0.3061(3) 0.0281(11) Uani 1 1 d . . . . .
C00V C 0.5188(4) 0.2346(4) 0.1855(3) 0.0335(12) Uani 1 1 d . . . . .
H00V H 0.581248 0.246410 0.215773 0.040 Uiso 1 1 calc R . . . .
C00W C 0.4422(4) 0.1909(3) 0.4749(3) 0.0297(11) Uani 1 1 d . . . . .
H00W H 0.441448 0.184441 0.532556 0.036 Uiso 1 1 calc R . . . .
F00X F 0.6894(4) 0.5734(3) 0.5054(4) 0.0825(16) Uani 1 1 d . . . . .
F00Y F 1.0000(6) 0.4230(4) 0.2952(5) 0.118(3) Uani 1 1 d . . . . .
C00Z C 0.3665(4) 0.2279(3) 0.4207(4) 0.0309(11) Uani 1 1 d . . . . .
H00Z H 0.314851 0.247640 0.441959 0.037 Uiso 1 1 calc R . . . .
C010 C 0.4871(4) 0.2347(4) 0.1015(4) 0.0346(12) Uani 1 1 d . . . . .
H010 H 0.524269 0.247089 0.061987 0.041 Uiso 1 1 calc R . . . .
C011 C 0.7437(4) 0.0581(3) 0.5435(3) 0.0324(12) Uani 1 1 d . . . . .
C012 C 0.8108(4) 0.4870(4) 0.4887(4) 0.0389(13) Uani 1 1 d . . . . .
C013 C 0.7152(4) 0.1134(4) 0.6833(3) 0.0371(13) Uani 1 1 d . . . . .
H01A H 0.716483 0.165541 0.658293 0.056 Uiso 1 1 calc GR . . . .
H01B H 0.778180 0.100922 0.717467 0.056 Uiso 1 1 calc GR . . . .
H01C H 0.668609 0.112949 0.718905 0.056 Uiso 1 1 calc GR . . . .
C014 C 0.3660(4) 0.2361(3) 0.3365(3) 0.0291(11) Uani 1 1 d . . . . .
H014 H 0.314835 0.261760 0.299815 0.035 Uiso 1 1 calc R . . . .
C015 C 0.8472(4) 0.0821(4) 0.5729(4) 0.0375(13) Uani 1 1 d . . . . .
H01D H 0.876005 0.088100 0.524229 0.056 Uiso 1 1 calc GR . . . .
H01E H 0.881490 0.041648 0.610350 0.056 Uiso 1 1 calc GR . . . .
H01F H 0.850913 0.132079 0.603207 0.056 Uiso 1 1 calc GR . . . .
F016 F 1.0728(4) 0.1261(5) 0.3306(4) 0.127(3) Uani 1 1 d . . . . .
C017 C 0.6082(4) 0.3352(3) 0.5354(3) 0.0298(11) Uani 1 1 d . . . . .
C018 C 0.8124(4) 0.2369(4) 0.2525(4) 0.0378(13) Uani 1 1 d . . . . .
C019 C 0.8666(6) 0.5074(4) 0.4325(5) 0.0528(17) Uani 1 1 d . . . . .
H019 H 0.888359 0.559824 0.430429 0.063 Uiso 1 1 calc R . . . .
C01A C 0.5114(5) 0.4349(4) 0.3253(4) 0.0439(15) Uani 1 1 d . . . . .
C01B C 0.8907(5) 0.4506(4) 0.3790(4) 0.0475(16) Uani 1 1 d . . . . .
C01C C 0.7332(5) -0.0137(4) 0.4856(4) 0.0443(15) Uani 1 1 d . . . . .
H01G H 0.665804 -0.026708 0.466499 0.066 Uiso 1 1 calc GR . . . .
H01H H 0.766849 -0.058378 0.516442 0.066 Uiso 1 1 calc GR . . . .
H01I H 0.760339 -0.001984 0.437003 0.066 Uiso 1 1 calc GR . . . .
C01D C 0.6836(5) -0.0290(4) 0.6515(4) 0.0434(15) Uani 1 1 d . . . . .
H01J H 0.647107 -0.026375 0.695518 0.065 Uiso 1 1 calc GR . . . .
H01K H 0.748245 -0.046876 0.675955 0.065 Uiso 1 1 calc GR . . . .
H01L H 0.652940 -0.065831 0.607847 0.065 Uiso 1 1 calc GR . . . .
C01E C 0.5547(4) 0.3811(3) 0.4720(4) 0.0336(12) Uani 1 1 d . . . . .
H01M H 0.503251 0.411083 0.482774 0.040 Uiso 1 1 calc R . . . .
F01F F 1.0044(6) 0.5361(4) 0.3388(5) 0.118(3) Uani 1 1 d . . . . .
F01G F 1.1052(4) 0.2042(5) 0.4380(5) 0.122(3) Uani 1 1 d . . . . .
C01H C 0.5805(4) 0.3345(4) 0.6206(4) 0.0371(13) Uani 1 1 d . . . . .
C01I C 0.5756(4) 0.3838(3) 0.3931(4) 0.0337(12) Uani 1 1 d . . . . .
C01J C 0.9466(5) 0.2009(4) 0.3628(4) 0.0476(16) Uani 1 1 d . . . . .
C01K C 0.7715(5) 0.2440(6) 0.1584(4) 0.056(2) Uani 1 1 d . . . . .
C01L C 0.9046(5) 0.2106(5) 0.2779(4) 0.054(2) Uani 1 1 d . . . . .
H01N H 0.940163 0.199049 0.236858 0.065 Uiso 1 1 calc R . . . .
F01M F 0.8894(5) 0.4983(7) 0.2466(4) 0.178(5) Uani 1 1 d . . . . .
C01N C 0.9451(7) 0.4785(5) 0.3131(6) 0.068(2) Uani 1 1 d . . . . .
C01O C 0.7772(6) 0.5527(4) 0.5422(5) 0.0556(18) Uani 1 1 d . . . . .
F01P F 1.0410(7) 0.1008(6) 0.4407(6) 0.168(4) Uani 1 1 d . . . . .
C01Q C 1.0471(7) 0.1649(8) 0.3849(5) 0.089(4) 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
Dy1 O4 2.353(4) . ?
Dy1 O7 2.376(4) . ?
Dy1 O2 2.364(4) . ?
Dy1 O3 2.332(4) . ?
Dy1 O6 2.336(4) . ?
Dy1 O5 2.368(4) . ?
Dy1 O8 2.331(4) . ?
Dy1 N4 2.494(4) 4_666 ?
O4 C017 1.261(7) . ?
O7 C012 1.248(8) . ?
F004 C01H 1.317(7) . ?
F005 C01H 1.336(8) . ?
O2 N2 1.306(6) . ?
F007 C01A 1.326(8) . ?
O3 C01I 1.243(7) . ?
O6 C01J 1.238(8) . ?
F00A C01H 1.348(7) . ?
O5 C018 1.248(7) . ?
N1 O1 1.261(6) . ?
N1 C00L 1.375(7) . ?
N1 C00T 1.502(6) . ?
O8 C01B 1.237(8) . ?
N3 C00M 1.351(7) . ?
N3 C00U 1.432(7) . ?
N3 C00V 1.382(7) . ?
F00G C01A 1.326(8) . ?
F00H C01A 1.322(8) . ?
N4 C00M 1.315(7) . ?
N4 C010 1.394(7) . ?
N2 C00L 1.321(7) . ?
N2 C011 1.513(7) . ?
F00K C01O 1.306(9) . ?
C00L C00P 1.462(7) . ?
C00M H00M 0.9500 . ?
F00N C01K 1.314(8) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.389(7) . ?
C00O C00U 1.382(7) . ?
C00P C00W 1.391(8) . ?
F00Q C01O 1.308(9) . ?
F00R C01K 1.296(10) . ?
F00S C01K 1.325(10) . ?
C00T C011 1.544(8) . ?
C00T C013 1.538(8) . ?
C00T C01D 1.519(8) . ?
C00U C014 1.398(8) . ?
C00V H00V 0.9500 . ?
C00V C010 1.346(8) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.396(8) . ?
F00X C01O 1.326(9) . ?
F00Y C01N 1.308(11) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.380(8) . ?
C010 H010 0.9500 . ?
C011 C015 1.522(8) . ?
C011 C01C 1.533(8) . ?
C012 C019 1.393(9) . ?
C012 C01O 1.560(9) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H014 0.9500 . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
F016 C01Q 1.226(9) . ?
C017 C01E 1.389(8) . ?
C017 C01H 1.529(8) . ?
C018 C01K 1.525(9) . ?
C018 C01L 1.379(9) . ?
C019 H019 0.9500 . ?
C019 C01B 1.397(10) . ?
C01A C01I 1.547(8) . ?
C01B C01N 1.541(10) . ?
C01C H01G 0.9800 . ?
C01C H01H 0.9800 . ?
C01C H01I 0.9800 . ?
C01D H01J 0.9800 . ?
C01D H01K 0.9800 . ?
C01D H01L 0.9800 . ?
C01E H01M 0.9500 . ?
C01E C01I 1.386(8) . ?
F01F C01N 1.309(11) . ?
F01G C01Q 1.258(12) . ?
C01J C01L 1.396(10) . ?
C01J C01Q 1.543(9) . ?
C01L H01N 0.9500 . ?
F01M C01N 1.247(12) . ?
F01P C01Q 1.438(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 O7 70.78(13) . . ?
O4 Dy1 O2 73.78(13) . . ?
O4 Dy1 O5 129.95(13) . . ?
O4 Dy1 N4 76.34(14) . 4_666 ?
O7 Dy1 N4 73.94(14) . 4_666 ?
O2 Dy1 O7 144.53(14) . . ?
O2 Dy1 O5 75.89(14) . . ?
O2 Dy1 N4 96.55(14) . 4_666 ?
O3 Dy1 O4 73.25(14) . . ?
O3 Dy1 O7 74.86(14) . . ?
O3 Dy1 O2 96.34(14) . . ?
O3 Dy1 O6 144.51(14) . . ?
O3 Dy1 O5 71.64(14) . . ?
O3 Dy1 N4 141.98(14) . 4_666 ?
O6 Dy1 O4 135.98(14) . . ?
O6 Dy1 O7 127.67(15) . . ?
O6 Dy1 O2 78.88(14) . . ?
O6 Dy1 O5 73.11(14) . . ?
O6 Dy1 N4 73.25(15) . 4_666 ?
O5 Dy1 O7 129.92(14) . . ?
O5 Dy1 N4 146.34(15) . 4_666 ?
O8 Dy1 O4 140.97(14) . . ?
O8 Dy1 O7 70.66(14) . . ?
O8 Dy1 O2 144.69(14) . . ?
O8 Dy1 O3 91.09(15) . . ?
O8 Dy1 O6 75.27(15) . . ?
O8 Dy1 O5 73.86(14) . . ?
O8 Dy1 N4 98.55(15) . 4_666 ?
C017 O4 Dy1 130.9(4) . . ?
C012 O7 Dy1 136.8(4) . . ?
N2 O2 Dy1 134.3(3) . . ?
C01I O3 Dy1 132.4(4) . . ?
C01J O6 Dy1 133.6(4) . . ?
C018 O5 Dy1 131.2(4) . . ?
O1 N1 C00L 126.3(4) . . ?
O1 N1 C00T 123.2(4) . . ?
C00L N1 C00T 110.3(4) . . ?
C01B O8 Dy1 138.2(4) . . ?
C00M N3 C00U 126.5(5) . . ?
C00M N3 C00V 107.2(5) . . ?
C00V N3 C00U 126.3(4) . . ?
C00M N4 Dy1 126.1(4) . 4_565 ?
C00M N4 C010 105.6(5) . . ?
C010 N4 Dy1 128.3(4) . 4_565 ?
O2 N2 C00L 126.7(4) . . ?
O2 N2 C011 121.5(4) . . ?
C00L N2 C011 111.4(4) . . ?
N1 C00L C00P 124.6(5) . . ?
N2 C00L N1 108.5(4) . . ?
N2 C00L C00P 126.8(5) . . ?
N3 C00M H00M 124.3 . . ?
N4 C00M N3 111.3(5) . . ?
N4 C00M H00M 124.3 . . ?
C00P C00O H00O 120.4 . . ?
C00U C00O H00O 120.4 . . ?
C00U C00O C00P 119.3(5) . . ?
C00O C00P C00L 118.3(5) . . ?
C00O C00P C00W 120.3(5) . . ?
C00W C00P C00L 121.3(5) . . ?
N1 C00T C011 99.9(4) . . ?
N1 C00T C013 105.7(4) . . ?
N1 C00T C01D 110.3(4) . . ?
C013 C00T C011 114.1(5) . . ?
C01D C00T C011 115.9(5) . . ?
C01D C00T C013 109.9(5) . . ?
C00O C00U N3 119.3(5) . . ?
C00O C00U C014 121.2(5) . . ?
C014 C00U N3 119.5(5) . . ?
N3 C00V H00V 126.9 . . ?
C010 C00V N3 106.2(5) . . ?
C010 C00V H00V 126.9 . . ?
C00P C00W H00W 120.2 . . ?
C00P C00W C00Z 119.6(5) . . ?
C00Z C00W H00W 120.2 . . ?
C00W C00Z H00Z 119.7 . . ?
C014 C00Z C00W 120.5(5) . . ?
C014 C00Z H00Z 119.7 . . ?
N4 C010 H010 125.2 . . ?
C00V C010 N4 109.6(5) . . ?
C00V C010 H010 125.2 . . ?
N2 C011 C00T 99.4(4) . . ?
N2 C011 C015 110.7(5) . . ?
N2 C011 C01C 105.0(4) . . ?
C015 C011 C00T 115.2(5) . . ?
C015 C011 C01C 111.5(5) . . ?
C01C C011 C00T 113.8(5) . . ?
O7 C012 C019 126.8(6) . . ?
O7 C012 C01O 114.1(6) . . ?
C019 C012 C01O 119.1(6) . . ?
C00T C013 H01A 109.5 . . ?
C00T C013 H01B 109.5 . . ?
C00T C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00U C014 H014 120.5 . . ?
C00Z C014 C00U 119.0(5) . . ?
C00Z C014 H014 120.5 . . ?
C011 C015 H01D 109.5 . . ?
C011 C015 H01E 109.5 . . ?
C011 C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
O4 C017 C01E 128.2(5) . . ?
O4 C017 C01H 113.8(5) . . ?
C01E C017 C01H 118.0(5) . . ?
O5 C018 C01K 114.2(5) . . ?
O5 C018 C01L 128.3(6) . . ?
C01L C018 C01K 117.5(6) . . ?
C012 C019 H019 120.1 . . ?
C012 C019 C01B 119.9(6) . . ?
C01B C019 H019 120.1 . . ?
F007 C01A F00G 107.9(6) . . ?
F007 C01A C01I 110.0(5) . . ?
F00G C01A C01I 109.9(5) . . ?
F00H C01A F007 107.9(5) . . ?
F00H C01A F00G 107.2(6) . . ?
F00H C01A C01I 113.8(6) . . ?
O8 C01B C019 127.4(6) . . ?
O8 C01B C01N 115.3(6) . . ?
C019 C01B C01N 117.2(7) . . ?
C011 C01C H01G 109.5 . . ?
C011 C01C H01H 109.5 . . ?
C011 C01C H01I 109.5 . . ?
H01G C01C H01H 109.5 . . ?
H01G C01C H01I 109.5 . . ?
H01H C01C H01I 109.5 . . ?
C00T C01D H01J 109.5 . . ?
C00T C01D H01K 109.5 . . ?
C00T C01D H01L 109.5 . . ?
H01J C01D H01K 109.5 . . ?
H01J C01D H01L 109.5 . . ?
H01K C01D H01L 109.5 . . ?
C017 C01E H01M 119.6 . . ?
C01I C01E C017 120.9(5) . . ?
C01I C01E H01M 119.6 . . ?
F004 C01H F005 107.2(5) . . ?
F004 C01H F00A 107.3(5) . . ?
F004 C01H C017 114.5(5) . . ?
F005 C01H F00A 107.1(5) . . ?
F005 C01H C017 111.3(5) . . ?
F00A C01H C017 109.0(5) . . ?
O3 C01I C01A 113.8(5) . . ?
O3 C01I C01E 128.5(5) . . ?
C01E C01I C01A 117.7(5) . . ?
O6 C01J C01L 128.0(6) . . ?
O6 C01J C01Q 114.5(6) . . ?
C01L C01J C01Q 117.4(6) . . ?
F00N C01K F00S 105.9(7) . . ?
F00N C01K C018 114.3(6) . . ?
F00R C01K F00N 110.2(7) . . ?
F00R C01K F00S 102.5(7) . . ?
F00R C01K C018 113.2(6) . . ?
F00S C01K C018 109.9(7) . . ?
C018 C01L C01J 121.1(6) . . ?
C018 C01L H01N 119.5 . . ?
C01J C01L H01N 119.5 . . ?
F00Y C01N C01B 111.1(7) . . ?
F00Y C01N F01F 103.2(9) . . ?
F01F C01N C01B 113.9(8) . . ?
F01M C01N F00Y 107.9(10) . . ?
F01M C01N C01B 111.2(8) . . ?
F01M C01N F01F 109.1(9) . . ?
F00K C01O F00Q 108.9(6) . . ?
F00K C01O F00X 109.1(7) . . ?
F00K C01O C012 110.9(6) . . ?
F00Q C01O F00X 106.8(7) . . ?
F00Q C01O C012 112.2(7) . . ?
F00X C01O C012 108.7(6) . . ?
F016 C01Q F01G 121.6(9) . . ?
F016 C01Q C01J 117.6(7) . . ?
F016 C01Q F01P 96.8(10) . . ?
F01G C01Q C01J 113.6(8) . . ?
F01G C01Q F01P 95.3(8) . . ?
F01P C01Q C01J 105.3(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Tb
_database_code_depnum_ccdc_archive 'CCDC 2180401'
loop_
_audit_author_name
_audit_author_address
'Qing Zhong'
;ZHEJIANG SCI TECH UNIVERSITY
China
;
_audit_update_record             
;
2022-06-20 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_date             2022-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H22 F18 N4 O8 Tb'
_chemical_formula_sum            'C31 H22 F18 N4 O8 Tb'
_chemical_formula_weight         1079.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4353(7)
_cell_length_b                   17.0555(8)
_cell_length_c                   16.3254(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.612(3)
_cell_angle_gamma                90
_cell_volume                     3922.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.30
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.156
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0084
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.0963.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25017
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.694
_diffrn_reflns_theta_min         3.707
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6151
_reflns_number_total             7960
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.685
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1465P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.1989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00Z(H00Z),
 C019(H019), C01D(H01G), C01K(H01K), C01M(H01M)
2.b Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C01F(H01H,H01I,H01J), C01N(H01L,
 H01N,H01O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.78278(2) 0.29375(2) 0.43917(2) 0.05779(16) Uani 1 1 d . . . . .
F002 F 0.4996(3) 0.3710(3) 0.6212(3) 0.0863(11) Uani 1 1 d . . . . .
O4 O 0.6785(3) 0.2941(2) 0.5321(3) 0.0621(9) Uani 1 1 d . . . . .
F004 F 0.5731(3) 0.2622(2) 0.6465(3) 0.0814(10) Uani 1 1 d . . . . .
O7 O 0.7812(3) 0.4222(3) 0.5006(3) 0.0667(9) Uani 1 1 d . . . . .
F006 F 0.6485(3) 0.3711(3) 0.6770(3) 0.0900(12) Uani 1 1 d . . . . .
O1 O 0.5143(3) 0.0582(3) 0.5877(3) 0.0674(10) Uani 1 1 d . . . . .
O3 O 0.6404(3) 0.3506(3) 0.3684(3) 0.0691(10) Uani 1 1 d . . . . .
O2 O 0.7239(3) 0.1635(2) 0.4378(2) 0.0623(9) Uani 1 1 d . . . . .
F00A F 0.5603(3) 0.4941(3) 0.3028(3) 0.0947(12) Uani 1 1 d . . . . .
O5 O 0.7570(3) 0.2552(2) 0.2960(2) 0.0620(9) Uani 1 1 d . . . . .
O8 O 0.8721(3) 0.3805(2) 0.3762(3) 0.0691(10) Uani 1 1 d . . . . .
N3 N 0.4427(3) 0.2130(2) 0.2187(3) 0.0553(10) Uani 1 1 d . . . . .
N1 N 0.5900(3) 0.0755(3) 0.5649(3) 0.0576(10) Uani 1 1 d . . . . .
N2 N 0.6874(3) 0.1218(3) 0.4911(3) 0.0571(10) Uani 1 1 d . . . . .
F00G F 0.4361(3) 0.4646(3) 0.3489(3) 0.0991(14) Uani 1 1 d . . . . .
F00H F 0.4779(4) 0.3920(3) 0.2571(3) 0.1127(18) Uani 1 1 d . . . . .
O6 O 0.9156(3) 0.2205(3) 0.4233(3) 0.0684(10) Uani 1 1 d . . . . .
N4 N 0.3917(3) 0.2130(3) 0.0805(3) 0.0578(10) Uani 1 1 d . . . . .
F00K F 0.7784(4) 0.5285(3) 0.6180(3) 0.1034(14) Uani 1 1 d . . . . .
F00L F 0.8287(5) 0.6176(3) 0.5455(4) 0.1197(19) Uani 1 1 d . . . . .
F00M F 0.8352(4) 0.2371(5) 0.1110(3) 0.130(2) Uani 1 1 d . . . . .
F00N F 0.7201(5) 0.3056(4) 0.1368(4) 0.128(2) Uani 1 1 d . . . . .
F00O F 0.6907(4) 0.5741(4) 0.5058(4) 0.1202(18) Uani 1 1 d . . . . .
C00P C 0.4422(4) 0.2063(3) 0.3052(3) 0.0537(11) Uani 1 1 d . . . . .
C00Q C 0.6868(4) 0.0519(3) 0.6136(3) 0.0584(12) Uani 1 1 d . . . . .
C00R C 0.5180(4) 0.2341(4) 0.1849(4) 0.0622(12) Uani 1 1 d . . . . .
H00R H 0.580252 0.246622 0.215186 0.075 Uiso 1 1 calc R . . . .
C00S C 0.3666(4) 0.2352(3) 0.3360(4) 0.0588(11) Uani 1 1 d . . . . .
H00S H 0.314780 0.259989 0.299311 0.071 Uiso 1 1 calc R . . . .
C00T C 0.3691(4) 0.2006(3) 0.1534(4) 0.0564(12) Uani 1 1 d . . . . .
H00T H 0.307816 0.184704 0.159196 0.068 Uiso 1 1 calc R . . . .
C00U C 0.5186(4) 0.1705(3) 0.3583(3) 0.0564(11) Uani 1 1 d . . . . .
H00U H 0.570560 0.151363 0.337105 0.068 Uiso 1 1 calc R . . . .
C00V C 0.5182(4) 0.1629(3) 0.4437(3) 0.0551(11) Uani 1 1 d . . . . .
C00W C 0.3673(4) 0.2275(3) 0.4209(4) 0.0602(12) Uani 1 1 d . . . . .
H00W H 0.316300 0.248192 0.442378 0.072 Uiso 1 1 calc R . . . .
C00X C 0.6080(4) 0.3351(3) 0.5343(4) 0.0612(12) Uani 1 1 d . . . . .
F00Y F 1.0063(5) 0.5375(3) 0.3394(5) 0.142(2) Uani 1 1 d . . . . .
C00Z C 0.4417(4) 0.1900(3) 0.4745(4) 0.0576(12) Uani 1 1 d . . . . .
H00Z H 0.440432 0.182783 0.531921 0.069 Uiso 1 1 calc R . . . .
F010 F 1.0013(6) 0.4231(4) 0.2942(5) 0.147(3) Uani 1 1 d . . . . .
F011 F 0.7097(5) 0.1894(5) 0.1321(4) 0.141(3) Uani 1 1 d . . . . .
C012 C 0.5982(4) 0.1222(3) 0.4985(3) 0.0559(11) Uani 1 1 d . . . . .
F013 F 1.0716(4) 0.1223(5) 0.3308(4) 0.145(3) Uani 1 1 d . . . . .
C014 C 0.7436(4) 0.0576(3) 0.5432(4) 0.0601(12) Uani 1 1 d . . . . .
C015 C 0.8117(5) 0.4890(4) 0.4888(4) 0.0689(14) Uani 1 1 d . . . . .
C016 C 0.7142(4) 0.1138(4) 0.6825(4) 0.0650(13) Uani 1 1 d . . . . .
H01A H 0.709093 0.166154 0.657046 0.098 Uiso 1 1 calc GR . . . .
H01B H 0.779702 0.104875 0.713089 0.098 Uiso 1 1 calc GR . . . .
H01C H 0.671444 0.110134 0.721392 0.098 Uiso 1 1 calc GR . . . .
F017 F 1.1055(4) 0.2039(5) 0.4382(6) 0.150(3) Uani 1 1 d . . . . .
C018 C 0.5812(4) 0.3340(4) 0.6200(4) 0.0727(15) Uani 1 1 d . . . . .
C019 C 0.4875(4) 0.2339(4) 0.1009(4) 0.0630(13) Uani 1 1 d . . . . .
H019 H 0.525263 0.246096 0.061672 0.076 Uiso 1 1 calc R . . . .
C01A C 0.8471(4) 0.0819(4) 0.5728(4) 0.0671(14) Uani 1 1 d . . . . .
H01D H 0.877080 0.084721 0.524520 0.101 Uiso 1 1 calc GR . . . .
H01E H 0.880419 0.043297 0.613075 0.101 Uiso 1 1 calc GR . . . .
H01F H 0.850234 0.133476 0.599825 0.101 Uiso 1 1 calc GR . . . .
C01B C 0.8921(5) 0.4516(4) 0.3787(5) 0.0759(16) Uani 1 1 d . . . . .
C01C C 0.5110(5) 0.4344(4) 0.3248(5) 0.0773(17) Uani 1 1 d . . . . .
C01D C 0.5548(4) 0.3809(3) 0.4712(4) 0.0651(13) Uani 1 1 d . . . . .
H01G H 0.503667 0.411239 0.482269 0.078 Uiso 1 1 calc R . . . .
C01E C 0.5749(4) 0.3833(4) 0.3925(4) 0.0655(13) Uani 1 1 d . . . . .
C01F C 0.6820(5) -0.0283(4) 0.6523(5) 0.0734(16) Uani 1 1 d . . . . .
H01H H 0.644698 -0.025048 0.695689 0.110 Uiso 1 1 calc GR . . . .
H01I H 0.746376 -0.046257 0.677627 0.110 Uiso 1 1 calc GR . . . .
H01J H 0.651872 -0.065377 0.608780 0.110 Uiso 1 1 calc GR . . . .
C01G C 0.9459(8) 0.4791(5) 0.3127(7) 0.100(3) Uani 1 1 d . . . . .
F01H F 0.8901(5) 0.5001(8) 0.2460(5) 0.213(5) Uani 1 1 d . . . . .
C01I C 0.8127(5) 0.2370(4) 0.2510(4) 0.0694(14) Uani 1 1 d . . . . .
C01J C 0.9476(5) 0.2010(4) 0.3612(5) 0.0780(18) Uani 1 1 d . . . . .
C01K C 0.8675(6) 0.5086(5) 0.4324(5) 0.086(2) Uani 1 1 d . . . . .
H01K H 0.889133 0.560965 0.430058 0.104 Uiso 1 1 calc R . . . .
C01L C 0.7728(6) 0.2447(6) 0.1574(5) 0.086(2) Uani 1 1 d . . . . .
C01M C 0.9067(5) 0.2114(5) 0.2769(5) 0.084(2) Uani 1 1 d . . . . .
H01M H 0.943020 0.201095 0.236016 0.101 Uiso 1 1 calc R . . . .
C01N C 0.7345(5) -0.0149(4) 0.4870(4) 0.0725(16) Uani 1 1 d . . . . .
H01L H 0.667797 -0.031004 0.471443 0.109 Uiso 1 1 calc GR . . . .
H01N H 0.772618 -0.057638 0.517257 0.109 Uiso 1 1 calc GR . . . .
H01O H 0.757224 -0.002457 0.436122 0.109 Uiso 1 1 calc GR . . . .
C01O C 0.7756(7) 0.5526(5) 0.5401(5) 0.088(2) Uani 1 1 d . . . . .
F01P F 1.0402(7) 0.0994(7) 0.4384(7) 0.202(5) Uani 1 1 d . . . . .
C01Q C 1.0464(7) 0.1654(10) 0.3841(6) 0.131(5) 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
Tb1 O4 2.359(4) . ?
Tb1 O7 2.412(4) . ?
Tb1 O3 2.337(4) . ?
Tb1 O2 2.377(4) . ?
Tb1 O5 2.377(4) . ?
Tb1 O8 2.343(4) . ?
Tb1 O6 2.350(4) . ?
Tb1 N4 2.495(5) 4_666 ?
F002 C018 1.339(7) . ?
O4 C00X 1.242(7) . ?
F004 C018 1.313(9) . ?
O7 C015 1.250(8) . ?
F006 C018 1.347(8) . ?
O1 N1 1.263(6) . ?
O3 C01E 1.234(7) . ?
O2 N2 1.320(6) . ?
F00A C01C 1.335(9) . ?
O5 C01I 1.241(7) . ?
O8 C01B 1.244(8) . ?
N3 C00P 1.418(7) . ?
N3 C00R 1.370(7) . ?
N3 C00T 1.348(7) . ?
N1 C00Q 1.503(7) . ?
N1 C012 1.371(7) . ?
N2 C012 1.319(7) . ?
N2 C014 1.510(7) . ?
F00G C01C 1.333(9) . ?
F00H C01C 1.320(8) . ?
O6 C01J 1.247(9) . ?
N4 C00T 1.318(8) . ?
N4 C019 1.396(7) . ?
F00K C01O 1.329(10) . ?
F00L C01O 1.339(10) . ?
F00M C01L 1.304(8) . ?
F00N C01L 1.287(10) . ?
F00O C01O 1.285(10) . ?
C00P C00S 1.387(8) . ?
C00P C00U 1.388(8) . ?
C00Q C014 1.553(9) . ?
C00Q C016 1.531(8) . ?
C00Q C01F 1.515(8) . ?
C00R C019 1.346(8) . ?
C00S C00W 1.391(8) . ?
C00U C00V 1.401(7) . ?
C00V C00Z 1.388(8) . ?
C00V C012 1.472(7) . ?
C00W C00Z 1.385(8) . ?
C00X C018 1.531(9) . ?
C00X C01D 1.385(9) . ?
F00Y C01G 1.332(11) . ?
F010 C01G 1.322(11) . ?
F011 C01L 1.313(11) . ?
F013 C01Q 1.252(11) . ?
C014 C01A 1.523(8) . ?
C014 C01N 1.529(8) . ?
C015 C01K 1.390(10) . ?
C015 C01O 1.529(10) . ?
F017 C01Q 1.270(14) . ?
C01B C01G 1.533(11) . ?
C01B C01K 1.406(11) . ?
C01C C01E 1.546(9) . ?
C01D C01E 1.377(9) . ?
C01G F01H 1.257(12) . ?
C01I C01L 1.517(10) . ?
C01I C01M 1.400(10) . ?
C01J C01M 1.387(11) . ?
C01J C01Q 1.520(11) . ?
F01P C01Q 1.447(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb1 O7 70.45(13) . . ?
O4 Tb1 O2 74.41(13) . . ?
O4 Tb1 O5 130.39(14) . . ?
O4 Tb1 N4 76.56(15) . 4_666 ?
O7 Tb1 N4 73.67(15) . 4_666 ?
O3 Tb1 O4 72.62(15) . . ?
O3 Tb1 O7 75.02(15) . . ?
O3 Tb1 O2 96.27(15) . . ?
O3 Tb1 O5 72.35(14) . . ?
O3 Tb1 O8 91.71(16) . . ?
O3 Tb1 O6 144.77(15) . . ?
O3 Tb1 N4 141.73(15) . 4_666 ?
O2 Tb1 O7 144.81(14) . . ?
O2 Tb1 O5 75.73(14) . . ?
O2 Tb1 N4 96.74(14) . 4_666 ?
O5 Tb1 O7 130.25(14) . . ?
O5 Tb1 N4 145.88(14) . 4_666 ?
O8 Tb1 O4 140.38(14) . . ?
O8 Tb1 O7 70.40(15) . . ?
O8 Tb1 O2 144.71(14) . . ?
O8 Tb1 O5 74.11(15) . . ?
O8 Tb1 O6 75.34(16) . . ?
O8 Tb1 N4 97.96(16) . 4_666 ?
O6 Tb1 O4 136.28(15) . . ?
O6 Tb1 O7 127.65(15) . . ?
O6 Tb1 O2 78.50(15) . . ?
O6 Tb1 O5 72.61(14) . . ?
O6 Tb1 N4 73.28(16) . 4_666 ?
C00X O4 Tb1 131.5(4) . . ?
C015 O7 Tb1 136.7(4) . . ?
C01E O3 Tb1 133.0(4) . . ?
N2 O2 Tb1 133.7(3) . . ?
C01I O5 Tb1 132.0(4) . . ?
C01B O8 Tb1 138.3(4) . . ?
C00R N3 C00P 126.8(5) . . ?
C00T N3 C00P 126.9(5) . . ?
C00T N3 C00R 106.3(5) . . ?
O1 N1 C00Q 123.1(4) . . ?
O1 N1 C012 126.7(5) . . ?
C012 N1 C00Q 110.1(4) . . ?
O2 N2 C014 121.3(4) . . ?
C012 N2 O2 126.6(4) . . ?
C012 N2 C014 111.6(5) . . ?
C01J O6 Tb1 133.4(4) . . ?
C00T N4 Tb1 126.6(4) . 4_565 ?
C00T N4 C019 104.7(5) . . ?
C019 N4 Tb1 128.6(4) . 4_565 ?
C00S C00P N3 120.6(5) . . ?
C00S C00P C00U 120.7(5) . . ?
C00U C00P N3 118.8(5) . . ?
N1 C00Q C014 99.9(4) . . ?
N1 C00Q C016 105.4(5) . . ?
N1 C00Q C01F 109.9(5) . . ?
C016 C00Q C014 114.0(5) . . ?
C01F C00Q C014 116.4(5) . . ?
C01F C00Q C016 110.1(5) . . ?
C019 C00R N3 107.3(5) . . ?
C00P C00S C00W 119.6(5) . . ?
N4 C00T N3 112.4(5) . . ?
C00P C00U C00V 119.1(5) . . ?
C00U C00V C012 118.4(5) . . ?
C00Z C00V C00U 120.4(5) . . ?
C00Z C00V C012 121.1(5) . . ?
C00Z C00W C00S 120.6(5) . . ?
O4 C00X C018 113.1(5) . . ?
O4 C00X C01D 128.4(6) . . ?
C01D C00X C018 118.5(5) . . ?
C00W C00Z C00V 119.6(5) . . ?
N1 C012 C00V 124.3(5) . . ?
N2 C012 N1 108.9(4) . . ?
N2 C012 C00V 126.8(5) . . ?
N2 C014 C00Q 99.0(4) . . ?
N2 C014 C01A 110.5(5) . . ?
N2 C014 C01N 106.4(5) . . ?
C01A C014 C00Q 115.0(5) . . ?
C01A C014 C01N 111.2(5) . . ?
C01N C014 C00Q 113.8(5) . . ?
O7 C015 C01K 126.5(6) . . ?
O7 C015 C01O 112.9(6) . . ?
C01K C015 C01O 120.5(6) . . ?
F002 C018 F006 105.9(5) . . ?
F002 C018 C00X 113.9(6) . . ?
F004 C018 F002 107.1(5) . . ?
F004 C018 F006 108.2(6) . . ?
F004 C018 C00X 111.7(5) . . ?
F006 C018 C00X 109.7(5) . . ?
C00R C019 N4 109.3(5) . . ?
O8 C01B C01G 115.1(7) . . ?
O8 C01B C01K 127.3(7) . . ?
C01K C01B C01G 117.5(6) . . ?
F00A C01C C01E 110.6(6) . . ?
F00G C01C F00A 107.4(6) . . ?
F00G C01C C01E 113.7(6) . . ?
F00H C01C F00A 108.0(7) . . ?
F00H C01C F00G 106.9(6) . . ?
F00H C01C C01E 109.9(5) . . ?
C01E C01D C00X 121.0(5) . . ?
O3 C01E C01C 113.9(6) . . ?
O3 C01E C01D 128.1(6) . . ?
C01D C01E C01C 118.0(5) . . ?
F00Y C01G C01B 113.2(8) . . ?
F010 C01G F00Y 103.3(8) . . ?
F010 C01G C01B 111.3(7) . . ?
F01H C01G F00Y 108.7(9) . . ?
F01H C01G F010 108.3(11) . . ?
F01H C01G C01B 111.6(8) . . ?
O5 C01I C01L 115.0(6) . . ?
O5 C01I C01M 127.6(6) . . ?
C01M C01I C01L 117.4(6) . . ?
O6 C01J C01M 128.4(7) . . ?
O6 C01J C01Q 113.6(7) . . ?
C01M C01J C01Q 117.9(7) . . ?
C015 C01K C01B 120.6(7) . . ?
F00M C01L F011 105.3(7) . . ?
F00M C01L C01I 114.7(6) . . ?
F00N C01L F00M 111.8(8) . . ?
F00N C01L F011 99.7(8) . . ?
F00N C01L C01I 114.0(7) . . ?
F011 C01L C01I 109.8(7) . . ?
C01J C01M C01I 120.9(7) . . ?
F00K C01O F00L 107.1(7) . . ?
F00K C01O C015 111.2(6) . . ?
F00L C01O C015 111.5(7) . . ?
F00O C01O F00K 109.3(7) . . ?
F00O C01O F00L 105.7(7) . . ?
F00O C01O C015 111.8(7) . . ?
F013 C01Q F017 122.3(9) . . ?
F013 C01Q C01J 117.6(8) . . ?
F013 C01Q F01P 92.0(12) . . ?
F017 C01Q C01J 114.6(10) . . ?
F017 C01Q F01P 95.7(9) . . ?
F01P C01Q C01J 106.3(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
