# 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 2020

####################################################################### 
# 
# 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 1830923'
loop_
_audit_author_name
_audit_author_address
'Mei Zhu'
;university
China
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H31 F18 Gd N4 O10'
_chemical_formula_weight         1166.89

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.521(3)
_cell_length_b                   11.3399(13)
_cell_length_c                   19.699(2)
_cell_angle_alpha                90
_cell_angle_beta                 128.109(3)
_cell_angle_gamma                90
_cell_volume                     4661.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6308
_cell_measurement_theta_min      5.256
_cell_measurement_theta_max      49.303

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             2300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.549
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32018
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.628
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4581
_reflns_number_gt                3725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+9.8426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4581
_refine_ls_number_parameters     366
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5000 0.56879(3) 0.7500 0.03322(15) Uani 1 2 d S T P . .
F1 F 0.6160(2) 0.2666(4) 0.7069(3) 0.0718(12) Uani 1 1 d . U . . .
F2 F 0.5389(3) 0.1528(5) 0.6201(4) 0.114(2) Uani 1 1 d . U . . .
F3 F 0.5749(3) 0.1585(5) 0.7497(4) 0.116(2) Uani 1 1 d . U . . .
F4 F 0.3331(10) 0.317(2) 0.4338(14) 0.064(4) Uani 0.5 1 d . U P A 1
F5 F 0.3183(8) 0.2742(13) 0.5303(14) 0.088(5) Uani 0.5 1 d . U P A 1
F6 F 0.2967(13) 0.447(3) 0.4749(18) 0.073(6) Uani 0.5 1 d . U P A 1
F7 F 0.6441(10) 0.9116(17) 0.9390(13) 0.114(7) Uani 0.5 1 d . U P B 1
F8 F 0.5693(14) 1.025(3) 0.9062(19) 0.101(9) Uani 0.5 1 d . U P B 1
F9 F 0.5843(12) 0.8793(19) 0.9705(13) 0.129(8) Uani 0.5 1 d . U P B 1
F4' F 0.3221(12) 0.297(2) 0.4466(16) 0.091(7) Uani 0.5 1 d . U P A 2
F5' F 0.3038(10) 0.3299(17) 0.5289(15) 0.113(6) Uani 0.5 1 d . U P A 2
F6' F 0.3036(16) 0.469(3) 0.461(2) 0.093(9) Uani 0.5 1 d . U P A 2
F7' F 0.6375(8) 0.8740(15) 0.9657(10) 0.082(5) Uani 0.5 1 d . U P B 2
F8' F 0.5841(12) 1.033(3) 0.8944(16) 0.078(6) Uani 0.5 1 d . U P B 2
F9' F 0.5545(9) 0.912(2) 0.9531(13) 0.104(6) Uani 0.5 1 d . U P B 2
O1 O 0.5412(2) 0.4046(3) 0.7217(3) 0.0438(10) Uani 1 1 d . . . . .
O2 O 0.4141(2) 0.4899(4) 0.6141(3) 0.0437(10) Uani 1 1 d . . . . .
O3 O 0.54697(19) 0.7363(3) 0.8416(2) 0.0384(9) Uani 1 1 d . . . . .
O4 O 0.6889(3) 0.4605(6) 0.6599(4) 0.0830(18) Uani 1 1 d . . . . .
O5 O 0.57127(18) 0.6477(3) 0.7285(2) 0.0390(9) Uani 1 1 d . . . . .
N1 N 0.6191(2) 0.6095(4) 0.7314(3) 0.0385(11) Uani 1 1 d . . . . .
N2 N 0.6749(2) 0.5216(5) 0.6997(3) 0.0471(13) Uani 1 1 d . . . . .
C1 C 0.5156(3) 0.3225(5) 0.6680(4) 0.0481(16) Uani 1 1 d . . . . .
C2 C 0.4523(3) 0.3110(6) 0.5979(5) 0.0547(17) Uani 1 1 d . . . . .
H2 H 0.4394 0.2439 0.5617 0.066 Uiso 1 1 calc R U . . .
C3 C 0.4063(3) 0.3946(6) 0.5780(4) 0.0484(16) Uani 1 1 d . . . . .
C4 C 0.3364(4) 0.3647(8) 0.5034(5) 0.066(2) Uani 1 1 d . . . . .
C5 C 0.5620(4) 0.2240(6) 0.6878(6) 0.065(2) Uani 1 1 d . . . . .
C6 C 0.5400(3) 0.8446(5) 0.8280(4) 0.0402(14) Uani 1 1 d . . . . .
C7 C 0.5000 0.9047(7) 0.7500 0.054(3) Uani 1 2 d S T P . .
H7 H 0.5000 0.9884 0.7500 0.065 Uiso 1 2 calc R U P . .
C8 C 0.5823(4) 0.9186(7) 0.9113(6) 0.072(2) Uani 1 1 d . . . . .
C9 C 0.4464(3) 0.5715(5) 0.4642(4) 0.0411(13) Uani 1 1 d . . . . .
H9 H 0.4097 0.6199 0.4398 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5013(3) 0.5939(5) 0.5458(4) 0.0387(13) Uani 1 1 d . . . . .
H10 H 0.5024 0.6586 0.5775 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5556(3) 0.5228(5) 0.5832(3) 0.0376(13) Uani 1 1 d . . . . .
C12 C 0.6141(3) 0.5493(5) 0.6692(4) 0.0379(13) Uani 1 1 d . . . . .
C13 C 0.6861(3) 0.6504(6) 0.8023(4) 0.0473(15) Uani 1 1 d . . . . .
C14 C 0.7241(3) 0.5590(6) 0.7912(4) 0.0504(16) Uani 1 1 d . . . . .
C15 C 0.7391(4) 0.4475(7) 0.8452(5) 0.069(2) Uani 1 1 d . . . . .
H15A H 0.7554 0.3859 0.8284 0.103 Uiso 1 1 calc R U . . .
H15B H 0.7000 0.4198 0.8351 0.103 Uiso 1 1 calc R U . . .
H15C H 0.7716 0.4659 0.9066 0.103 Uiso 1 1 calc R U . . .
C16 C 0.7827(3) 0.6030(9) 0.8052(5) 0.075(2) Uani 1 1 d . . . . .
H16A H 0.8016 0.5393 0.7939 0.113 Uiso 1 1 calc R U . . .
H16B H 0.8137 0.6299 0.8649 0.113 Uiso 1 1 calc R U . . .
H16C H 0.7713 0.6689 0.7658 0.113 Uiso 1 1 calc R U . . .
C17 C 0.6980(3) 0.6538(7) 0.8873(4) 0.063(2) Uani 1 1 d . . . . .
H17A H 0.6714 0.7155 0.8858 0.095 Uiso 1 1 calc R U . . .
H17B H 0.7433 0.6709 0.9335 0.095 Uiso 1 1 calc R U . . .
H17C H 0.6869 0.5773 0.8981 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6897(4) 0.7750(7) 0.7754(6) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.6828 0.7713 0.7205 0.107 Uiso 1 1 calc R U . . .
H18B H 0.7320 0.8088 0.8198 0.107 Uiso 1 1 calc R U . . .
H18C H 0.6566 0.8245 0.7686 0.107 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O5 2.354(4) 2_656 ?
Gd1 O5 2.355(4) . ?
Gd1 O2 2.373(4) 2_656 ?
Gd1 O2 2.373(4) . ?
Gd1 O3 2.375(4) 2_656 ?
Gd1 O3 2.376(4) . ?
Gd1 O1 2.391(4) . ?
Gd1 O1 2.392(4) 2_656 ?
F1 C5 1.328(9) . ?
F2 C5 1.340(9) . ?
F3 C5 1.281(9) . ?
F4 C4 1.43(2) . ?
F5 C4 1.37(2) . ?
F6 C4 1.25(3) . ?
F7 C8 1.37(2) . ?
F8 C8 1.24(3) . ?
F9 C8 1.22(2) . ?
F4' C4 1.21(3) . ?
F5' C4 1.30(2) . ?
F6' C4 1.40(4) . ?
F7' C8 1.268(18) . ?
F8' C8 1.34(3) . ?
F9' C8 1.40(2) . ?
O1 C1 1.249(7) . ?
O2 C3 1.238(8) . ?
O3 C6 1.246(7) . ?
O4 N2 1.261(7) . ?
O5 N1 1.306(6) . ?
N1 C12 1.337(7) . ?
N1 C13 1.503(7) . ?
N2 C12 1.367(8) . ?
N2 C14 1.494(8) . ?
C1 C2 1.371(10) . ?
C1 C5 1.523(10) . ?
C2 C3 1.398(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.533(10) . ?
C6 C7 1.393(7) . ?
C6 C8 1.543(9) . ?
C7 C6 1.393(7) 2_656 ?
C7 H7 0.9500 . ?
C9 C10 1.372(8) . ?
C9 C11 1.399(8) 5_666 ?
C9 H9 0.9500 . ?
C10 C11 1.400(8) . ?
C10 H10 0.9500 . ?
C11 C9 1.399(8) 5_666 ?
C11 C12 1.456(8) . ?
C13 C17 1.502(9) . ?
C13 C18 1.533(10) . ?
C13 C14 1.551(9) . ?
C14 C16 1.487(9) . ?
C14 C15 1.538(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Gd1 O5 135.31(19) 2_656 . ?
O5 Gd1 O2 104.96(13) 2_656 2_656 ?
O5 Gd1 O2 91.65(14) . 2_656 ?
O5 Gd1 O2 91.64(14) 2_656 . ?
O5 Gd1 O2 104.96(13) . . ?
O2 Gd1 O2 135.7(2) 2_656 . ?
O5 Gd1 O3 74.34(13) 2_656 2_656 ?
O5 Gd1 O3 70.24(14) . 2_656 ?
O2 Gd1 O3 147.90(14) 2_656 2_656 ?
O2 Gd1 O3 75.89(13) . 2_656 ?
O5 Gd1 O3 70.24(14) 2_656 . ?
O5 Gd1 O3 74.34(13) . . ?
O2 Gd1 O3 75.89(14) 2_656 . ?
O2 Gd1 O3 147.90(14) . . ?
O3 Gd1 O3 73.80(19) 2_656 . ?
O5 Gd1 O1 150.54(14) 2_656 . ?
O5 Gd1 O1 73.81(13) . . ?
O2 Gd1 O1 73.20(15) 2_656 . ?
O2 Gd1 O1 72.65(15) . . ?
O3 Gd1 O1 123.11(14) 2_656 . ?
O3 Gd1 O1 134.32(14) . . ?
O5 Gd1 O1 73.81(13) 2_656 2_656 ?
O5 Gd1 O1 150.54(14) . 2_656 ?
O2 Gd1 O1 72.65(15) 2_656 2_656 ?
O2 Gd1 O1 73.20(15) . 2_656 ?
O3 Gd1 O1 134.32(14) 2_656 2_656 ?
O3 Gd1 O1 123.11(14) . 2_656 ?
O1 Gd1 O1 77.8(2) . 2_656 ?
C1 O1 Gd1 133.6(4) . . ?
C3 O2 Gd1 132.9(4) . . ?
C6 O3 Gd1 133.3(4) . . ?
N1 O5 Gd1 136.9(3) . . ?
O5 N1 C12 125.7(5) . . ?
O5 N1 C13 119.9(4) . . ?
C12 N1 C13 113.6(5) . . ?
O4 N2 C12 125.0(5) . . ?
O4 N2 C14 122.3(5) . . ?
C12 N2 C14 112.3(5) . . ?
O1 C1 C2 127.7(6) . . ?
O1 C1 C5 113.6(6) . . ?
C2 C1 C5 118.7(6) . . ?
C1 C2 C3 122.1(6) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
O2 C3 C2 128.5(6) . . ?
O2 C3 C4 114.8(7) . . ?
C2 C3 C4 116.6(6) . . ?
F4' C4 F5' 105.0(14) . . ?
F6 C4 F5 109.4(16) . . ?
F4' C4 F6' 105(2) . . ?
F5' C4 F6' 99.9(16) . . ?
F6 C4 F4 108.6(17) . . ?
F5 C4 F4 105.0(13) . . ?
F4' C4 C3 122.1(14) . . ?
F6 C4 C3 116.7(15) . . ?
F5' C4 C3 113.3(11) . . ?
F5 C4 C3 107.4(10) . . ?
F6' C4 C3 108.9(15) . . ?
F4 C4 C3 109.1(10) . . ?
F3 C5 F1 109.5(8) . . ?
F3 C5 F2 106.7(7) . . ?
F1 C5 F2 104.5(6) . . ?
F3 C5 C1 111.6(6) . . ?
F1 C5 C1 111.5(6) . . ?
F2 C5 C1 112.8(7) . . ?
O3 C6 C7 129.1(6) . . ?
O3 C6 C8 113.2(6) . . ?
C7 C6 C8 117.8(6) . . ?
C6 C7 C6 121.4(8) . 2_656 ?
C6 C7 H7 119.3 . . ?
C6 C7 H7 119.3 2_656 . ?
F9 C8 F8 106.2(18) . . ?
F7' C8 F8' 113.2(16) . . ?
F9 C8 F7 105.3(16) . . ?
F8 C8 F7 107.0(17) . . ?
F7' C8 F9' 103.5(14) . . ?
F8' C8 F9' 107.7(15) . . ?
F9 C8 C6 113.1(12) . . ?
F8 C8 C6 117.3(15) . . ?
F7' C8 C6 112.6(10) . . ?
F8' C8 C6 112.0(13) . . ?
F7 C8 C6 107.3(11) . . ?
F9' C8 C6 107.2(10) . . ?
C10 C9 C11 120.0(5) . 5_666 ?
C10 C9 H9 120.0 . . ?
C11 C9 H9 120.0 5_666 . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C9 C11 C10 119.1(5) 5_666 . ?
C9 C11 C12 120.6(5) 5_666 . ?
C10 C11 C12 120.3(5) . . ?
N1 C12 N2 107.0(5) . . ?
N1 C12 C11 127.2(5) . . ?
N2 C12 C11 125.7(5) . . ?
C17 C13 N1 110.9(5) . . ?
C17 C13 C18 110.3(6) . . ?
N1 C13 C18 104.7(6) . . ?
C17 C13 C14 117.8(6) . . ?
N1 C13 C14 99.4(5) . . ?
C18 C13 C14 112.5(6) . . ?
C16 C14 N2 110.6(6) . . ?
C16 C14 C15 110.7(6) . . ?
N2 C14 C15 105.2(6) . . ?
C16 C14 C13 116.4(6) . . ?
N2 C14 C13 101.6(5) . . ?
C15 C14 C13 111.4(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O5 N1 C12 80.4(7) . . . . ?
Gd1 O5 N1 C13 -110.4(5) . . . . ?
Gd1 O1 C1 C2 9.9(10) . . . . ?
Gd1 O1 C1 C5 -167.7(4) . . . . ?
O1 C1 C2 C3 -0.8(11) . . . . ?
C5 C1 C2 C3 176.7(6) . . . . ?
Gd1 O2 C3 C2 -16.7(10) . . . . ?
Gd1 O2 C3 C4 161.6(4) . . . . ?
C1 C2 C3 O2 4.4(11) . . . . ?
C1 C2 C3 C4 -174.0(6) . . . . ?
O2 C3 C4 F4' 157.3(15) . . . . ?
C2 C3 C4 F4' -24.2(17) . . . . ?
O2 C3 C4 F6 14.3(16) . . . . ?
C2 C3 C4 F6 -167.1(14) . . . . ?
O2 C3 C4 F5' -75.7(13) . . . . ?
C2 C3 C4 F5' 102.9(13) . . . . ?
O2 C3 C4 F5 -108.9(11) . . . . ?
C2 C3 C4 F5 69.6(12) . . . . ?
O2 C3 C4 F6' 34.4(15) . . . . ?
C2 C3 C4 F6' -147.0(14) . . . . ?
O2 C3 C4 F4 137.8(12) . . . . ?
C2 C3 C4 F4 -43.7(13) . . . . ?
O1 C1 C5 F3 75.9(8) . . . . ?
C2 C1 C5 F3 -102.0(8) . . . . ?
O1 C1 C5 F1 -46.8(9) . . . . ?
C2 C1 C5 F1 135.3(7) . . . . ?
O1 C1 C5 F2 -164.0(6) . . . . ?
C2 C1 C5 F2 18.1(10) . . . . ?
Gd1 O3 C6 C7 0.0(9) . . . . ?
Gd1 O3 C6 C8 179.6(5) . . . . ?
O3 C6 C7 C6 0.0(5) . . . 2_656 ?
C8 C6 C7 C6 -179.6(7) . . . 2_656 ?
O3 C6 C8 F9 -41.5(17) . . . . ?
C7 C6 C8 F9 138.1(15) . . . . ?
O3 C6 C8 F8 -165.6(15) . . . . ?
C7 C6 C8 F8 14.0(18) . . . . ?
O3 C6 C8 F7' 38.3(15) . . . . ?
C7 C6 C8 F7' -142.0(12) . . . . ?
O3 C6 C8 F8' 167.3(13) . . . . ?
C7 C6 C8 F8' -13.1(16) . . . . ?
O3 C6 C8 F7 74.1(13) . . . . ?
C7 C6 C8 F7 -106.3(11) . . . . ?
O3 C6 C8 F9' -74.9(12) . . . . ?
C7 C6 C8 F9' 104.8(12) . . . . ?
C11 C9 C10 C11 -0.7(9) 5_666 . . . ?
C9 C10 C11 C9 0.7(9) . . . 5_666 ?
C9 C10 C11 C12 178.6(5) . . . . ?
O5 N1 C12 N2 -177.1(5) . . . . ?
C13 N1 C12 N2 13.2(7) . . . . ?
O5 N1 C12 C11 5.9(9) . . . . ?
C13 N1 C12 C11 -163.8(6) . . . . ?
O4 N2 C12 N1 176.9(6) . . . . ?
C14 N2 C12 N1 4.1(7) . . . . ?
O4 N2 C12 C11 -6.1(10) . . . . ?
C14 N2 C12 C11 -178.8(6) . . . . ?
C9 C11 C12 N1 -158.2(6) 5_666 . . . ?
C10 C11 C12 N1 23.9(9) . . . . ?
C9 C11 C12 N2 25.3(9) 5_666 . . . ?
C10 C11 C12 N2 -152.6(6) . . . . ?
O5 N1 C13 C17 41.4(8) . . . . ?
C12 N1 C13 C17 -148.2(6) . . . . ?
O5 N1 C13 C18 -77.5(6) . . . . ?
C12 N1 C13 C18 92.9(6) . . . . ?
O5 N1 C13 C14 166.1(5) . . . . ?
C12 N1 C13 C14 -23.5(6) . . . . ?
O4 N2 C14 C16 44.6(9) . . . . ?
C12 N2 C14 C16 -142.4(6) . . . . ?
O4 N2 C14 C15 -74.9(8) . . . . ?
C12 N2 C14 C15 98.1(6) . . . . ?
O4 N2 C14 C13 168.8(6) . . . . ?
C12 N2 C14 C13 -18.2(7) . . . . ?
C17 C13 C14 C16 -97.4(8) . . . . ?
N1 C13 C14 C16 142.9(6) . . . . ?
C18 C13 C14 C16 32.6(8) . . . . ?
C17 C13 C14 N2 142.4(6) . . . . ?
N1 C13 C14 N2 22.7(6) . . . . ?
C18 C13 C14 N2 -87.6(6) . . . . ?
C17 C13 C14 C15 30.8(8) . . . . ?
N1 C13 C14 C15 -88.9(6) . . . . ?
C18 C13 C14 C15 160.8(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18B O4 0.98 2.55 3.368(9) 141.5 4_656
C17 H17B F7' 0.98 2.54 3.455(18) 155.2 7_667
C17 H17B F7 0.98 2.62 3.48(2) 147.1 7_667
C2 H2 F8 0.95 2.61 3.29(3) 128.7 2_646
C18 H18B O4 0.98 2.55 3.368(9) 141.5 4_656
C17 H17B F7' 0.98 2.54 3.455(18) 155.2 7_667
C17 H17B F7 0.98 2.62 3.48(2) 147.1 7_667
C2 H2 F8 0.95 2.61 3.29(3) 128.7 2_646
C18 H18B O4 0.98 2.55 3.368(9) 141.5 4_656
C17 H17B F7' 0.98 2.54 3.455(18) 155.2 7_667
C17 H17B F7 0.98 2.62 3.48(2) 147.1 7_667
C2 H2 F8 0.95 2.61 3.29(3) 128.7 2_646
C18 H18B O4 0.98 2.55 3.368(9) 141.5 4_656
C17 H17B F7' 0.98 2.54 3.455(18) 155.2 7_667
C17 H17B F7 0.98 2.62 3.48(2) 147.1 7_667
C2 H2 F8 0.95 2.61 3.29(3) 128.7 2_646
C18 H18B O4 0.98 2.55 3.368(9) 141.5 4_656
C17 H17B F7' 0.98 2.54 3.455(18) 155.2 7_667
C17 H17B F7 0.98 2.62 3.48(2) 147.1 7_667
C2 H2 F8 0.95 2.61 3.29(3) 128.7 2_646
C2 H2 F8 0.95 2.61 3.29(3) 128.7 2_646
C17 H17B F7 0.98 2.62 3.48(2) 147.1 7_667
C17 H17B F7' 0.98 2.54 3.455(18) 155.2 7_667
C18 H18B O4 0.98 2.55 3.368(9) 141.5 4_656
C2 H2 F8 0.95 2.61 3.29(3) 128.7 2_646
C17 H17B F7 0.98 2.62 3.48(2) 147.1 7_667
C17 H17B F7' 0.98 2.54 3.455(18) 155.2 7_667
C18 H18B O4 0.98 2.55 3.368(9) 141.5 4_656
C2 H2 F8 0.95 2.61 3.29(3) 128.7 2_646
C17 H17B F7 0.98 2.62 3.48(2) 147.1 7_667
C17 H17B F7' 0.98 2.54 3.455(18) 155.2 7_667
C18 H18B O4 0.98 2.55 3.368(9) 141.5 4_656
C2 H2 F8 0.95 2.61 3.29(3) 128.7 2_646
C17 H17B F7 0.98 2.62 3.48(2) 147.1 7_667
C17 H17B F7' 0.98 2.54 3.455(18) 155.2 7_667
C18 H18B O4 0.98 2.55 3.368(9) 141.5 4_656

_refine_diff_density_max         1.496
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.119

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Y
_database_code_depnum_ccdc_archive 'CCDC 1934861'
loop_
_audit_author_name
_audit_author_address
'Mei Zhu'
;university
China
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_audit_creation_date             2019-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C70 H62 F36 N8 O20 Y2)'
_chemical_formula_sum            'C35 H31 F18 N4 O10 Y'
_chemical_formula_weight         1098.55
_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'
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'
Y Y -2.7962 3.5667 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.4498(15)
_cell_length_b                   11.2720(7)
_cell_length_c                   19.6876(12)
_cell_angle_alpha                90
_cell_angle_beta                 128.178(3)
_cell_angle_gamma                90
_cell_volume                     4614.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3744
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.005
_cell_measurement_theta_min      3.699
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.3679
_exptl_absorpt_correction_T_min  0.2175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1621 before and 0.1034 after correction. The Ratio of minimum to maximum transmission is 0.5912. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16361
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.775
_diffrn_reflns_theta_min         1.959
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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                2627
_reflns_number_total             4403
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1016P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2084
_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:
 C12(H12), C11(H11), C16(H16), C13(H13)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C)
;
_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
Y1 Y 0.5000 0.56882(7) 0.7500 0.0455(3) Uani 1 2 d S T P . .
O2 O 0.5407(2) 0.4078(4) 0.7220(3) 0.0647(11) Uani 1 1 d . . . . .
O3 O 0.41474(19) 0.4935(4) 0.6163(3) 0.0637(11) Uani 1 1 d . . . . .
O5 O 0.54642(18) 0.7338(4) 0.8410(2) 0.0579(10) Uani 1 1 d . . . . .
O4 O 0.57108(18) 0.6480(4) 0.7291(3) 0.0605(10) Uani 1 1 d . . . . .
F4 F 0.6156(2) 0.2690(4) 0.7084(3) 0.0973(14) Uani 1 1 d . . . . .
N2 N 0.6184(2) 0.6109(5) 0.7315(3) 0.0584(12) Uani 1 1 d . . . . .
F8 F 0.3004(2) 0.4645(6) 0.4681(4) 0.140(2) Uani 1 1 d . . . . .
N1 N 0.6744(3) 0.5250(6) 0.6995(3) 0.0708(15) Uani 1 1 d . . . . .
F5 F 0.5729(3) 0.1586(5) 0.7488(5) 0.143(2) Uani 1 1 d . . . . .
F6 F 0.5389(3) 0.1556(5) 0.6204(4) 0.141(2) Uani 1 1 d . . . . .
F7 F 0.3265(2) 0.3079(5) 0.4412(3) 0.131(2) Uani 1 1 d . . . . .
C8 C 0.5555(3) 0.5235(6) 0.5837(4) 0.0583(15) Uani 1 1 d . . . . .
C12 C 0.4993(3) 0.4062(6) 0.4538(4) 0.0587(15) Uani 1 1 d . . . . .
H12 H 0.4988 0.3418 0.4223 0.070 Uiso 1 1 calc R . . . .
C11 C 0.5541(3) 0.4299(6) 0.5365(4) 0.0609(15) Uani 1 1 d . . . . .
H11 H 0.5912 0.3818 0.5614 0.073 Uiso 1 1 calc R . . . .
F2 F 0.5772(3) 1.0269(5) 0.9005(4) 0.151(3) Uani 1 1 d . . . . .
C14 C 0.4052(3) 0.3981(6) 0.5781(4) 0.0669(17) Uani 1 1 d . . . . .
F1 F 0.6388(3) 0.8866(6) 0.9573(4) 0.201(4) Uani 1 1 d . . . . .
C17 C 0.5396(3) 0.8424(6) 0.8278(4) 0.0615(15) Uani 1 1 d . . . . .
F9 F 0.3096(3) 0.3114(8) 0.5321(4) 0.186(4) Uani 1 1 d . . . . .
C9 C 0.5144(3) 0.3245(6) 0.6682(5) 0.0699(17) Uani 1 1 d . . . . .
C16 C 0.5000 0.9012(8) 0.7500 0.070(3) Uani 1 2 d S T P . .
H16 H 0.5000 0.9855 0.7500 0.084 Uiso 1 2 calc RS T P . .
C5 C 0.6858(3) 0.6532(7) 0.8009(4) 0.0683(18) Uani 1 1 d . . . . .
C7 C 0.6149(3) 0.5504(5) 0.6704(4) 0.0562(14) Uani 1 1 d . . . . .
C3 C 0.7236(3) 0.5608(6) 0.7908(4) 0.0677(17) Uani 1 1 d . . . . .
C13 C 0.4501(3) 0.3130(6) 0.5970(5) 0.0711(18) Uani 1 1 d . . . . .
H13 H 0.4366 0.2455 0.5607 0.085 Uiso 1 1 calc R . . . .
O1 O 0.6903(3) 0.4648(8) 0.6615(5) 0.146(3) Uani 1 1 d . . . . .
C15 C 0.3347(4) 0.3710(9) 0.5032(6) 0.093(2) Uani 1 1 d . . . . .
C18 C 0.5822(4) 0.9158(7) 0.9096(5) 0.085(2) Uani 1 1 d . . . . .
F3 F 0.5649(5) 0.8978(8) 0.9590(5) 0.197(4) Uani 1 1 d . . . . .
C10 C 0.5621(4) 0.2252(7) 0.6876(6) 0.086(2) Uani 1 1 d . . . . .
C1 C 0.7829(3) 0.6094(8) 0.8032(5) 0.095(3) Uani 1 1 d . . . . .
H1A H 0.8039 0.5452 0.7956 0.143 Uiso 1 1 calc GR . . . .
H1B H 0.8130 0.6425 0.8615 0.143 Uiso 1 1 calc GR . . . .
H1C H 0.7697 0.6718 0.7605 0.143 Uiso 1 1 calc GR . . . .
C4 C 0.6986(3) 0.6565(8) 0.8874(4) 0.088(2) Uani 1 1 d . . . . .
H4A H 0.6709 0.7163 0.8856 0.132 Uiso 1 1 calc GR . . . .
H4B H 0.7437 0.6768 0.9330 0.132 Uiso 1 1 calc GR . . . .
H4C H 0.6893 0.5785 0.8995 0.132 Uiso 1 1 calc GR . . . .
C6 C 0.6881(4) 0.7793(7) 0.7747(6) 0.098(3) Uani 1 1 d . . . . .
H6A H 0.6801 0.7776 0.7191 0.147 Uiso 1 1 calc GR . . . .
H6B H 0.7305 0.8137 0.8187 0.147 Uiso 1 1 calc GR . . . .
H6C H 0.6550 0.8276 0.7696 0.147 Uiso 1 1 calc GR . . . .
C2 C 0.7410(4) 0.4512(7) 0.8448(5) 0.089(2) Uani 1 1 d . . . . .
H2A H 0.7026 0.4197 0.8353 0.134 Uiso 1 1 calc GR . . . .
H2B H 0.7734 0.4711 0.9060 0.134 Uiso 1 1 calc GR . . . .
H2C H 0.7585 0.3912 0.8283 0.134 Uiso 1 1 calc GR . . . .


_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
Y1 O2 2.343(4) . ?
Y1 O2 2.343(4) 2_656 ?
Y1 O3 2.323(4) 2_656 ?
Y1 O3 2.323(4) . ?
Y1 O5 2.336(4) 2_656 ?
Y1 O5 2.336(4) . ?
Y1 O4 2.336(4) . ?
Y1 O4 2.336(4) 2_656 ?
O2 C9 1.256(7) . ?
O3 C14 1.246(7) . ?
O5 C17 1.241(7) . ?
O4 N2 1.293(6) . ?
F4 C10 1.305(9) . ?
N2 C5 1.503(7) . ?
N2 C7 1.335(7) . ?
F8 C15 1.278(10) . ?
N1 C7 1.331(7) . ?
N1 C3 1.483(8) . ?
N1 O1 1.259(8) . ?
F5 C10 1.292(9) . ?
F6 C10 1.318(8) . ?
F7 C15 1.310(9) . ?
C8 C12 1.397(8) 5_666 ?
C8 C11 1.391(8) . ?
C8 C7 1.469(8) . ?
C12 C8 1.397(8) 5_666 ?
C12 H12 0.9500 . ?
C12 C11 1.379(8) . ?
C11 H11 0.9500 . ?
F2 C18 1.260(8) . ?
C14 C13 1.386(9) . ?
C14 C15 1.532(10) . ?
F1 C18 1.223(9) . ?
C17 C16 1.378(7) . ?
C17 C18 1.519(9) . ?
F9 C15 1.297(10) . ?
C9 C13 1.388(9) . ?
C9 C10 1.547(10) . ?
C16 C17 1.378(7) 2_656 ?
C16 H16 0.9500 . ?
C5 C3 1.540(9) . ?
C5 C4 1.518(9) . ?
C5 C6 1.526(10) . ?
C3 C1 1.531(9) . ?
C3 C2 1.505(10) . ?
C13 H13 0.9500 . ?
C18 F3 1.320(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
O2 Y1 O2 78.4(2) 2_656 . ?
O3 Y1 O2 73.49(16) 2_656 2_656 ?
O3 Y1 O2 73.62(15) . 2_656 ?
O3 Y1 O2 73.49(15) . . ?
O3 Y1 O2 73.62(15) 2_656 . ?
O3 Y1 O3 137.1(2) . 2_656 ?
O3 Y1 O5 74.93(14) 2_656 . ?
O3 Y1 O5 147.33(15) 2_656 2_656 ?
O3 Y1 O5 74.93(14) . 2_656 ?
O3 Y1 O5 147.33(15) . . ?
O3 Y1 O4 90.89(14) . 2_656 ?
O3 Y1 O4 105.28(14) . . ?
O3 Y1 O4 105.28(14) 2_656 2_656 ?
O3 Y1 O4 90.90(15) 2_656 . ?
O5 Y1 O2 122.45(15) . 2_656 ?
O5 Y1 O2 134.20(14) 2_656 2_656 ?
O5 Y1 O2 134.20(14) . . ?
O5 Y1 O2 122.45(14) 2_656 . ?
O5 Y1 O5 74.5(2) 2_656 . ?
O5 Y1 O4 74.47(14) 2_656 2_656 ?
O4 Y1 O2 150.93(16) . 2_656 ?
O4 Y1 O2 150.93(16) 2_656 . ?
O4 Y1 O2 73.61(14) 2_656 2_656 ?
O4 Y1 O2 73.62(14) . . ?
O4 Y1 O5 74.47(14) . . ?
O4 Y1 O5 70.09(14) . 2_656 ?
O4 Y1 O5 70.09(14) 2_656 . ?
O4 Y1 O4 135.1(2) . 2_656 ?
C9 O2 Y1 133.0(4) . . ?
C14 O3 Y1 133.8(4) . . ?
C17 O5 Y1 133.2(4) . . ?
N2 O4 Y1 137.4(4) . . ?
O4 N2 C5 120.5(5) . . ?
O4 N2 C7 127.3(5) . . ?
C7 N2 C5 111.4(5) . . ?
C7 N1 C3 112.5(5) . . ?
O1 N1 C7 126.9(6) . . ?
O1 N1 C3 120.1(6) . . ?
C12 C8 C7 120.8(6) 5_666 . ?
C11 C8 C12 119.1(6) . 5_666 ?
C11 C8 C7 120.1(6) . . ?
C8 C12 H12 119.9 5_666 . ?
C11 C12 C8 120.3(6) . 5_666 ?
C11 C12 H12 119.9 . . ?
C8 C11 H11 119.7 . . ?
C12 C11 C8 120.7(6) . . ?
C12 C11 H11 119.7 . . ?
O3 C14 C13 127.9(6) . . ?
O3 C14 C15 115.2(7) . . ?
C13 C14 C15 116.8(7) . . ?
O5 C17 C16 128.3(6) . . ?
O5 C17 C18 113.5(6) . . ?
C16 C17 C18 118.2(6) . . ?
O2 C9 C13 128.0(6) . . ?
O2 C9 C10 113.0(6) . . ?
C13 C9 C10 119.0(7) . . ?
C17 C16 C17 122.5(8) . 2_656 ?
C17 C16 H16 118.8 . . ?
C17 C16 H16 118.8 2_656 . ?
N2 C5 C3 99.7(5) . . ?
N2 C5 C4 110.2(5) . . ?
N2 C5 C6 105.1(6) . . ?
C4 C5 C3 116.7(6) . . ?
C4 C5 C6 109.1(6) . . ?
C6 C5 C3 114.9(6) . . ?
N2 C7 C8 125.6(5) . . ?
N1 C7 N2 108.4(5) . . ?
N1 C7 C8 125.9(5) . . ?
N1 C3 C5 100.8(5) . . ?
N1 C3 C1 109.7(6) . . ?
N1 C3 C2 106.8(6) . . ?
C1 C3 C5 114.9(6) . . ?
C2 C3 C5 113.8(6) . . ?
C2 C3 C1 110.2(6) . . ?
C14 C13 C9 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C9 C13 H13 119.4 . . ?
F8 C15 F7 106.9(8) . . ?
F8 C15 C14 113.0(7) . . ?
F8 C15 F9 106.2(9) . . ?
F7 C15 C14 114.0(8) . . ?
F9 C15 F7 107.1(8) . . ?
F9 C15 C14 109.2(7) . . ?
F2 C18 C17 116.5(7) . . ?
F2 C18 F3 101.9(8) . . ?
F1 C18 F2 110.4(8) . . ?
F1 C18 C17 114.8(7) . . ?
F1 C18 F3 102.2(9) . . ?
F3 C18 C17 109.3(7) . . ?
F4 C10 F6 106.3(7) . . ?
F4 C10 C9 111.4(6) . . ?
F5 C10 F4 110.9(8) . . ?
F5 C10 F6 106.7(7) . . ?
F5 C10 C9 109.2(7) . . ?
F6 C10 C9 112.3(7) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_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_Tb
_database_code_depnum_ccdc_archive 'CCDC 1830924'
loop_
_audit_author_name
_audit_author_address
'Mei Zhu'
;university
China
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H31 F18 N4 O10 Tb'
_chemical_formula_weight         1168.56

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.503(3)
_cell_length_b                   11.3052(12)
_cell_length_c                   19.672(2)
_cell_angle_alpha                90
_cell_angle_beta                 128.101(3)
_cell_angle_gamma                90
_cell_volume                     4638.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2424
_cell_measurement_theta_min      5.483
_cell_measurement_theta_max      44.440

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.652
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14224
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.742
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4077
_reflns_number_gt                3004
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0768P)²+7.2951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4077
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1689
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.43094(5) 0.2500 0.0356(2) Uani 1 2 d S T P . .
N1 N 0.3814(3) 0.3916(6) 0.2683(4) 0.0394(18) Uani 1 1 d . . . . .
N2 N 0.3258(4) 0.4770(8) 0.3006(5) 0.051(2) Uani 1 1 d . . . . .
O1 O 0.4595(3) 0.5940(5) 0.2779(4) 0.0455(15) Uani 1 1 d . . . . .
O2 O 0.5849(3) 0.5086(5) 0.3847(4) 0.0445(15) Uani 1 1 d . . . . .
O3 O 0.4534(3) 0.2646(5) 0.1593(4) 0.0402(14) Uani 1 1 d . . . . .
O4 O 0.4285(3) 0.3515(5) 0.2710(4) 0.0403(14) Uani 1 1 d . . . . .
O5 O 0.3105(4) 0.5402(9) 0.3393(6) 0.096(3) Uani 1 1 d . . . . .
C1 C 0.4845(5) 0.6772(8) 0.3317(7) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.5480(5) 0.6876(9) 0.4028(7) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.5612 0.7534 0.4404 0.066 Uiso 1 1 calc R U . . .
C3 C 0.5936(5) 0.6030(9) 0.4209(7) 0.053(3) Uani 1 1 d . . . . .
C4 C 0.6636(6) 0.6343(11) 0.4973(7) 0.067(3) Uani 1 1 d . . . . .
C5 C 0.4378(6) 0.7744(10) 0.3116(9) 0.067(3) Uani 1 1 d . . . . .
C6 C 0.4600(4) 0.1554(9) 0.1721(6) 0.048(2) Uani 1 1 d . . . . .
C7 C 0.5000 0.0967(11) 0.2500 0.053(4) Uani 1 2 d S T P . .
H7 H 0.5000 0.0127 0.2500 0.064 Uiso 1 2 calc R U P . .
C8 C 0.4171(6) 0.0821(11) 0.0889(7) 0.074(4) Uani 1 1 d . . . . .
C9 C 0.5536(4) 0.4284(8) 0.5356(5) 0.042(2) Uani 1 1 d . . . . .
H9 H 0.5902 0.3795 0.5597 0.050 Uiso 1 1 calc R U . . .
C10 C 0.4981(4) 0.4071(8) 0.4537(6) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.4969 0.3426 0.4218 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4445(4) 0.4756(8) 0.4169(5) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.3858(4) 0.4490(8) 0.3302(6) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.3142(4) 0.3476(9) 0.1987(6) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.2762(4) 0.4408(9) 0.2082(6) 0.051(2) Uani 1 1 d . . . . .
C15 C 0.2611(5) 0.5526(10) 0.1544(7) 0.068(3) Uani 1 1 d . . . . .
H15A H 0.2452 0.6145 0.1718 0.101 Uiso 1 1 calc R U . . .
H15B H 0.2283 0.5345 0.0930 0.101 Uiso 1 1 calc R U . . .
H15C H 0.3001 0.5803 0.1642 0.101 Uiso 1 1 calc R U . . .
C16 C 0.2175(5) 0.3954(11) 0.1950(8) 0.073(3) Uani 1 1 d . . . . .
H16A H 0.2295 0.3310 0.2358 0.109 Uiso 1 1 calc R U . . .
H16B H 0.1868 0.3660 0.1358 0.109 Uiso 1 1 calc R U . . .
H16C H 0.1978 0.4597 0.2047 0.109 Uiso 1 1 calc R U . . .
C17 C 0.3026(4) 0.3446(11) 0.1138(6) 0.066(3) Uani 1 1 d . . . . .
H17A H 0.3115 0.4227 0.1019 0.098 Uiso 1 1 calc R U . . .
H17B H 0.2578 0.3233 0.0678 0.098 Uiso 1 1 calc R U . . .
H17C H 0.3309 0.2857 0.1165 0.098 Uiso 1 1 calc R U . . .
C18 C 0.3116(5) 0.2226(9) 0.2264(8) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.3455 0.1742 0.2341 0.109 Uiso 1 1 calc R U . . .
H18B H 0.2698 0.1871 0.1817 0.109 Uiso 1 1 calc R U . . .
H18C H 0.3179 0.2264 0.2809 0.109 Uiso 1 1 calc R U . . .
F1 F 0.6713(3) 0.6907(7) 0.5608(5) 0.099(2) Uani 1 1 d . . . . .
F2 F 0.6877(4) 0.7020(10) 0.4691(6) 0.148(4) Uani 1 1 d . . . . .
F3 F 0.7005(3) 0.5429(8) 0.5305(5) 0.105(3) Uani 1 1 d . . . . .
F4 F 0.4247(5) 0.8406(7) 0.2492(7) 0.120(3) Uani 1 1 d . . . . .
F5 F 0.3838(3) 0.7340(5) 0.2922(5) 0.0755(19) Uani 1 1 d . . . . .
F6 F 0.4606(4) 0.8475(6) 0.3782(6) 0.116(3) Uani 1 1 d . . . . .
F7 F 0.4335(6) 0.1019(10) 0.0386(6) 0.162(5) Uani 1 1 d . . . . .
F8 F 0.4234(4) -0.0302(7) 0.1000(5) 0.122(3) Uani 1 1 d . . . . .
F9 F 0.3601(4) 0.1101(9) 0.0450(6) 0.162(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 O2 2.345(6) . ?
Tb1 O2 2.345(6) 2_655 ?
Tb1 O3 2.351(6) . ?
Tb1 O3 2.351(6) 2_655 ?
Tb1 O4 2.352(5) 2_655 ?
Tb1 O4 2.352(5) . ?
Tb1 O1 2.363(6) . ?
Tb1 O1 2.363(6) 2_655 ?
N1 O4 1.298(9) . ?
N1 C12 1.322(11) . ?
N1 C13 1.512(11) . ?
N2 O5 1.280(10) . ?
N2 C12 1.350(11) . ?
N2 C14 1.500(12) . ?
O1 C1 1.256(10) . ?
O2 C3 1.223(11) . ?
O3 C6 1.250(11) . ?
C1 C2 1.377(14) . ?
C1 C5 1.513(14) . ?
C2 C3 1.403(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.545(14) . ?
C4 F3 1.289(14) . ?
C4 F1 1.303(13) . ?
C4 F2 1.317(13) . ?
C5 F4 1.288(14) . ?
C5 F5 1.315(12) . ?
C5 F6 1.337(13) . ?
C6 C7 1.381(11) . ?
C6 C8 1.537(13) . ?
C7 C6 1.381(11) 2_655 ?
C7 H7 0.9500 . ?
C8 F9 1.232(13) . ?
C8 F8 1.281(13) . ?
C8 F7 1.324(16) . ?
C9 C10 1.376(12) . ?
C9 C11 1.414(12) 5_666 ?
C9 H9 0.9500 . ?
C10 C11 1.368(12) . ?
C10 H10 0.9500 . ?
C11 C9 1.414(12) 5_666 ?
C11 C12 1.464(12) . ?
C13 C17 1.500(14) . ?
C13 C18 1.531(14) . ?
C13 C14 1.546(14) . ?
C14 C16 1.501(13) . ?
C14 C15 1.535(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
O2 Tb1 O2 136.0(3) . 2_655 ?
O2 Tb1 O3 147.7(2) . . ?
O2 Tb1 O3 75.7(2) 2_655 . ?
O2 Tb1 O3 75.7(2) . 2_655 ?
O2 Tb1 O3 147.7(2) 2_655 2_655 ?
O3 Tb1 O3 73.7(3) . 2_655 ?
O2 Tb1 O4 91.5(2) . 2_655 ?
O2 Tb1 O4 105.1(2) 2_655 2_655 ?
O3 Tb1 O4 70.3(2) . 2_655 ?
O3 Tb1 O4 74.1(2) 2_655 2_655 ?
O2 Tb1 O4 105.1(2) . . ?
O2 Tb1 O4 91.5(2) 2_655 . ?
O3 Tb1 O4 74.1(2) . . ?
O3 Tb1 O4 70.3(2) 2_655 . ?
O4 Tb1 O4 135.1(3) 2_655 . ?
O2 Tb1 O1 72.7(2) . . ?
O2 Tb1 O1 73.4(2) 2_655 . ?
O3 Tb1 O1 134.4(2) . . ?
O3 Tb1 O1 123.3(2) 2_655 . ?
O4 Tb1 O1 150.4(2) 2_655 . ?
O4 Tb1 O1 74.10(19) . . ?
O2 Tb1 O1 73.4(2) . 2_655 ?
O2 Tb1 O1 72.7(2) 2_655 2_655 ?
O3 Tb1 O1 123.3(2) . 2_655 ?
O3 Tb1 O1 134.4(2) 2_655 2_655 ?
O4 Tb1 O1 74.10(19) 2_655 2_655 ?
O4 Tb1 O1 150.5(2) . 2_655 ?
O1 Tb1 O1 77.5(3) . 2_655 ?
O4 N1 C12 126.8(7) . . ?
O4 N1 C13 119.3(7) . . ?
C12 N1 C13 112.3(7) . . ?
O5 N2 C12 126.5(8) . . ?
O5 N2 C14 120.7(8) . . ?
C12 N2 C14 112.2(7) . . ?
C1 O1 Tb1 134.4(6) . . ?
C3 O2 Tb1 133.5(7) . . ?
C6 O3 Tb1 133.9(6) . . ?
N1 O4 Tb1 135.9(5) . . ?
O1 C1 C2 126.8(9) . . ?
O1 C1 C5 113.7(9) . . ?
C2 C1 C5 119.5(9) . . ?
C1 C2 C3 121.3(9) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
O2 C3 C2 128.6(9) . . ?
O2 C3 C4 116.6(10) . . ?
C2 C3 C4 114.8(10) . . ?
F3 C4 F1 106.6(10) . . ?
F3 C4 F2 105.5(12) . . ?
F1 C4 F2 106.8(11) . . ?
F3 C4 C3 112.9(9) . . ?
F1 C4 C3 115.3(11) . . ?
F2 C4 C3 109.1(10) . . ?
F4 C5 F5 108.6(11) . . ?
F4 C5 F6 105.5(10) . . ?
F5 C5 F6 104.6(9) . . ?
F4 C5 C1 111.6(10) . . ?
F5 C5 C1 113.0(9) . . ?
F6 C5 C1 113.0(10) . . ?
O3 C6 C7 127.9(9) . . ?
O3 C6 C8 113.5(9) . . ?
C7 C6 C8 118.6(9) . . ?
C6 C7 C6 122.5(12) 2_655 . ?
C6 C7 H7 118.7 2_655 . ?
C6 C7 H7 118.7 . . ?
F9 C8 F8 110.4(12) . . ?
F9 C8 F7 105.0(12) . . ?
F8 C8 F7 103.1(11) . . ?
F9 C8 C6 112.9(10) . . ?
F8 C8 C6 114.8(10) . . ?
F7 C8 C6 109.6(11) . . ?
C10 C9 C11 118.9(8) . 5_666 ?
C10 C9 H9 120.5 . . ?
C11 C9 H9 120.5 5_666 . ?
C11 C10 C9 122.2(8) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C9 118.9(8) . 5_666 ?
C10 C11 C12 120.8(8) . . ?
C9 C11 C12 120.3(8) 5_666 . ?
N1 C12 N2 107.9(7) . . ?
N1 C12 C11 126.8(8) . . ?
N2 C12 C11 125.3(8) . . ?
C17 C13 N1 109.4(7) . . ?
C17 C13 C18 110.5(9) . . ?
N1 C13 C18 105.5(8) . . ?
C17 C13 C14 116.7(8) . . ?
N1 C13 C14 99.1(7) . . ?
C18 C13 C14 114.3(9) . . ?
N2 C14 C16 110.1(8) . . ?
N2 C14 C15 105.7(8) . . ?
C16 C14 C15 111.1(8) . . ?
N2 C14 C13 100.6(7) . . ?
C16 C14 C13 115.4(9) . . ?
C15 C14 C13 112.9(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 O4 Tb1 -82.0(11) . . . . ?
C13 N1 O4 Tb1 113.5(8) . . . . ?
Tb1 O1 C1 C2 -10.5(15) . . . . ?
Tb1 O1 C1 C5 168.2(7) . . . . ?
O1 C1 C2 C3 2.4(16) . . . . ?
C5 C1 C2 C3 -176.2(10) . . . . ?
Tb1 O2 C3 C2 18.7(16) . . . . ?
Tb1 O2 C3 C4 -161.9(7) . . . . ?
C1 C2 C3 O2 -6.7(17) . . . . ?
C1 C2 C3 C4 173.8(9) . . . . ?
O2 C3 C4 F3 -21.4(14) . . . . ?
C2 C3 C4 F3 158.2(10) . . . . ?
O2 C3 C4 F1 -144.3(10) . . . . ?
C2 C3 C4 F1 35.3(14) . . . . ?
O2 C3 C4 F2 95.5(13) . . . . ?
C2 C3 C4 F2 -84.9(13) . . . . ?
O1 C1 C5 F4 -76.0(12) . . . . ?
C2 C1 C5 F4 102.8(12) . . . . ?
O1 C1 C5 F5 46.8(14) . . . . ?
C2 C1 C5 F5 -134.4(10) . . . . ?
O1 C1 C5 F6 165.3(9) . . . . ?
C2 C1 C5 F6 -15.9(15) . . . . ?
Tb1 O3 C6 C7 0.1(14) . . . . ?
Tb1 O3 C6 C8 179.8(7) . . . . ?
O3 C6 C7 C6 -0.1(7) . . . 2_655 ?
C8 C6 C7 C6 -179.7(10) . . . 2_655 ?
O3 C6 C8 F9 -53.0(17) . . . . ?
C7 C6 C8 F9 126.7(12) . . . . ?
O3 C6 C8 F8 179.3(11) . . . . ?
C7 C6 C8 F8 -1.1(17) . . . . ?
O3 C6 C8 F7 63.8(13) . . . . ?
C7 C6 C8 F7 -116.5(11) . . . . ?
C11 C9 C10 C11 0.0(14) 5_666 . . . ?
C9 C10 C11 C9 0.0(14) . . . 5_666 ?
C9 C10 C11 C12 -178.8(8) . . . . ?
O4 N1 C12 N2 178.7(8) . . . . ?
C13 N1 C12 N2 -16.0(11) . . . . ?
O4 N1 C12 C11 -2.8(15) . . . . ?
C13 N1 C12 C11 162.5(9) . . . . ?
O5 N2 C12 N1 -174.6(10) . . . . ?
C14 N2 C12 N1 -3.2(11) . . . . ?
O5 N2 C12 C11 6.9(16) . . . . ?
C14 N2 C12 C11 178.3(9) . . . . ?
C10 C11 C12 N1 -25.0(14) . . . . ?
C9 C11 C12 N1 156.3(9) 5_666 . . . ?
C10 C11 C12 N2 153.2(9) . . . . ?
C9 C11 C12 N2 -25.5(14) 5_666 . . . ?
O4 N1 C13 C17 -43.8(11) . . . . ?
C12 N1 C13 C17 149.6(9) . . . . ?
O4 N1 C13 C18 75.1(10) . . . . ?
C12 N1 C13 C18 -91.4(10) . . . . ?
O4 N1 C13 C14 -166.4(7) . . . . ?
C12 N1 C13 C14 27.0(10) . . . . ?
O5 N2 C14 C16 -46.3(13) . . . . ?
C12 N2 C14 C16 141.8(9) . . . . ?
O5 N2 C14 C15 73.8(12) . . . . ?
C12 N2 C14 C15 -98.1(9) . . . . ?
O5 N2 C14 C13 -168.5(9) . . . . ?
C12 N2 C14 C13 19.6(10) . . . . ?
C17 C13 C14 N2 -142.4(8) . . . . ?
N1 C13 C14 N2 -25.2(9) . . . . ?
C18 C13 C14 N2 86.4(10) . . . . ?
C17 C13 C14 C16 99.1(11) . . . . ?
N1 C13 C14 C16 -143.7(8) . . . . ?
C18 C13 C14 C16 -32.0(12) . . . . ?
C17 C13 C14 C15 -30.2(12) . . . . ?
N1 C13 C14 C15 87.0(9) . . . . ?
C18 C13 C14 C15 -161.3(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18B O5 0.98 2.52 3.352(13) 142.2 4_545
C17 H17B F9 0.98 2.59 3.463(12) 148.7 7
C17 H17B F9 0.98 2.59 3.463(12) 148.7 7
C18 H18B O5 0.98 2.52 3.352(13) 142.2 4_545

_refine_diff_density_max         1.296
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.137

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Dy
_database_code_depnum_ccdc_archive 'CCDC 1830925'
loop_
_audit_author_name
_audit_author_address
'Mei Zhu'
;university
China
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-03-19
_audit_creation_method           
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_chemical_formula_moiety         '0.5(C70 H62 Dy2 F36 N8 O20)'
_chemical_formula_sum            'C35 H31 Dy F18 N4 O10'
_chemical_formula_weight         1172.13
_chemical_oxdiff_formula         CHONDy
_chemical_oxdiff_usercomment     block
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -9.84008 9.94002 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_cell_length_a                   26.418(2)
_cell_length_b                   11.2431(4)
_cell_length_c                   21.1128(18)
_cell_angle_alpha                90
_cell_angle_beta                 133.093(15)
_cell_angle_gamma                90
_cell_volume                     4579.3(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7867
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7490
_cell_measurement_theta_min      4.5520

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_absorpt_coefficient_mu    9.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.7000
_exptl_crystal_F_000             2279.4431
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10925
_diffrn_reflns_theta_full        74.0822
_diffrn_reflns_theta_max         74.08
_diffrn_reflns_theta_min         4.24
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.5828
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  79.00   1.00    1.00    --   40.98 -99.00 120.00   65
  2  ω     34.00 130.00   1.00    3.80    --  107.58 -30.00  30.00   96
  3  ω     57.00 136.00   1.00    3.80    --  107.58 -61.00  60.00   79
  4  ω     55.00 136.00   1.00    3.80    --  107.58 -30.00 120.00   81
  5  ω     38.00 109.00   1.00    3.80    --  107.58 -94.00 -30.00   71
  6  ω     84.00 109.00   1.00    3.80    --  107.58 -94.00-150.00   25
  7  ω    -30.00  -3.00   1.00    1.00    --  -40.98 125.00   0.00   27
  8  ω    -93.00 -66.00   1.00    1.00    --  -40.98 125.00   0.00   27
  9  ω   -113.00 -64.00   1.00    1.00    --  -40.98 -37.00-180.00   49
 10  ω     94.00 170.00   1.00    3.80    --  107.58 125.00-180.00   76
 11  ω    130.00 168.00   1.00    3.80    --  107.58 125.00   0.00   38
 12  ω   -114.00 -12.00   1.00    1.00    --  -40.98 -77.00 -90.00  102
 13  ω     68.00  93.00   1.00    1.00    --   41.23 165.00 172.00   25
 14  ω     44.00  85.00   1.00    3.00    --  106.95 -45.00-180.00   41
 15  ω    153.00 178.00   1.00    3.00    --  106.95 111.00 120.00   25
 16  ω     85.00 111.00   1.00    3.00    --  106.95-111.00 -90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0144245000
_diffrn_orient_matrix_UB_12      -0.1286140000
_diffrn_orient_matrix_UB_13      -0.0339181000
_diffrn_orient_matrix_UB_21      -0.0654975000
_diffrn_orient_matrix_UB_22      0.0423062000
_diffrn_orient_matrix_UB_23      -0.0912220000
_diffrn_orient_matrix_UB_31      0.0433189000
_diffrn_orient_matrix_UB_32      0.0211836000
_diffrn_orient_matrix_UB_33      -0.0232170000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -32
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                4384
_reflns_number_total             4535
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.4617
_refine_diff_density_min         -1.5908
_refine_diff_density_rms         0.1348
_refine_ls_d_res_high            0.8017
_refine_ls_d_res_low             10.4257
_refine_ls_goodness_of_fit_ref   1.0209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.0209
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+33.0020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1115
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H9 of C9, H3 of C3, H8 of C8, H10 of C10
 At 1.5 times of:
  {H15a,H15b,H15c} of C15, {H18a,H18b,H18c} of C18, {H14a,H14b,H14c} of C14,
  {H17a,H17b,H17c} of C17
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C10(H10), C8(H8)
2.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C14(H14a,H14b,H14c), C18(H18a,H18b,H18c), C15(H15a,H15b,
 H15c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.500000 0.32425(3) 0.750000 0.01612(12) Uani 1.000000 S T
F1 F 0.34224(15) 0.0206(2) 0.70783(19) 0.0358(6) Uani 1.000000 . .
O3 O 0.54571(14) 0.4897(2) 0.84193(17) 0.0186(5) Uani 1.000000 . .
O4 O 0.59260(13) 0.4043(2) 0.77136(17) 0.0194(5) Uani 1.000000 . .
O1 O 0.43115(15) 0.1611(2) 0.72106(19) 0.0219(6) Uani 1.000000 . .
O2 O 0.45147(14) 0.2480(3) 0.61544(17) 0.0212(6) Uani 1.000000 . .
F8 F 0.5735(2) 0.7889(3) 0.9001(2) 0.0592(10) Uani 1.000000 . .
F3 F 0.42718(18) -0.0883(3) 0.7505(3) 0.0574(9) Uani 1.000000 . .
F4 F 0.3634(2) 0.0590(3) 0.4398(2) 0.0541(9) Uani 1.000000 . .
F2 F 0.3303(2) -0.0938(3) 0.6175(3) 0.0588(10) Uani 1.000000 . .
N2 N 0.72601(18) 0.2748(4) 0.8015(2) 0.0267(8) Uani 1.000000 . .
F6 F 0.4169(3) 0.2195(4) 0.4662(3) 0.0833(16) Uani 1.000000 . .
N1 N 0.63714(16) 0.3652(3) 0.7680(2) 0.0180(6) Uani 1.000000 . .
C11 C 0.7225(2) 0.2749(4) 0.9168(3) 0.0202(8) Uani 1.000000 . .
F9 F 0.6487(2) 0.6527(4) 0.9623(3) 0.0814(14) Uani 1.000000 . .
F7 F 0.5666(3) 0.6435(4) 0.9578(3) 0.0840(16) Uani 1.000000 . .
C9 C 0.7327(2) 0.3213(4) 1.0368(3) 0.0209(8) Uani 1.000000 . .
H9 H 0.7212(2) 0.3688(4) 1.0615(3) 0.0250(10) Uiso 1.000000 R .
C12 C 0.6954(2) 0.3034(4) 0.8302(3) 0.0207(8) Uani 1.000000 . .
C3 C 0.3956(2) 0.0671(4) 0.5953(3) 0.0279(9) Uani 1.000000 . .
H3 H 0.3728(2) 0.0011(4) 0.5594(3) 0.0334(11) Uiso 1.000000 R .
O5 O 0.7801(3) 0.2131(5) 0.8404(3) 0.0685(13) Uani 1.000000 . .
F5 F 0.4730(2) 0.0634(6) 0.5324(3) 0.114(2) Uani 1.000000 . .
C17 C 0.6434(3) 0.2011(4) 0.6546(3) 0.0339(10) Uani 1.000000 . .
H17a H 0.6760(3) 0.1387(11) 0.6736(17) 0.0508(15) Uiso 1.000000 GR .
H17b H 0.6127(15) 0.176(2) 0.661(2) 0.0508(15) Uiso 1.000000 GR .
H17c H 0.6171(16) 0.2183(10) 0.5946(4) 0.0508(15) Uiso 1.000000 GR .
C10 C 0.7050(2) 0.3467(4) 0.9541(3) 0.0212(8) Uani 1.000000 . .
H10 H 0.6751(2) 0.4108(4) 0.9234(3) 0.0254(9) Uiso 1.000000 R .
C2 C 0.4025(2) 0.0785(4) 0.6663(3) 0.0237(8) Uani 1.000000 . .
C8 C 0.500000 0.6599(5) 0.750000 0.0267(13) Uani 1.000000 S T
H8 H 0.500000 0.7426(5) 0.750000 0.0320(15) Uiso 1.000000 RS T
C14 C 0.6668(3) 0.5319(4) 0.7273(3) 0.0364(11) Uani 1.000000 . .
H14a H 0.6390(11) 0.5828(10) 0.730(2) 0.0546(16) Uiso 1.000000 GR .
H14b H 0.7130(8) 0.5280(7) 0.7836(11) 0.0546(16) Uiso 1.000000 GR .
H14c H 0.6682(19) 0.5633(15) 0.6863(14) 0.0546(16) Uiso 1.000000 GR .
C16 C 0.6824(2) 0.3124(4) 0.7086(3) 0.0282(9) Uani 1.000000 . .
C13 C 0.6353(2) 0.4075(4) 0.6992(3) 0.0251(9) Uani 1.000000 . .
C7 C 0.5394(2) 0.5995(4) 0.8289(3) 0.0219(8) Uani 1.000000 . .
C4 C 0.4218(2) 0.1521(4) 0.5765(3) 0.0238(8) Uani 1.000000 . .
C18 C 0.7290(3) 0.3574(6) 0.6960(3) 0.0399(12) Uani 1.000000 . .
H18a H 0.7577(16) 0.420(3) 0.7365(19) 0.0598(18) Uiso 1.000000 GR .
H18b H 0.7576(15) 0.2935(10) 0.705(3) 0.0598(18) Uiso 1.000000 GR .
H18c H 0.7011(3) 0.387(3) 0.6379(9) 0.0598(18) Uiso 1.000000 GR .
C15 C 0.5613(2) 0.4121(5) 0.6121(3) 0.0337(10) Uani 1.000000 . .
H15a H 0.5402(7) 0.3352(10) 0.5988(12) 0.0505(16) Uiso 1.000000 GR .
H15b H 0.5356(6) 0.470(3) 0.6142(8) 0.0505(16) Uiso 1.000000 GR .
H15c H 0.5611(3) 0.435(3) 0.5681(5) 0.0505(16) Uiso 1.000000 GR .
C1 C 0.3747(3) -0.0220(4) 0.6853(3) 0.0335(10) Uani 1.000000 . .
C5 C 0.4181(3) 0.1246(5) 0.5019(3) 0.0395(12) Uani 1.000000 . .
C6 C 0.5820(3) 0.6731(4) 0.9128(3) 0.0357(11) Uani 1.000000 . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O3 2.341(3) .
Dy1 O3 2.341(3) 2_656
Dy1 O4 2.343(3) .
Dy1 O4 2.343(3) 2_656
Dy1 O1 2.351(3) 2_656
Dy1 O1 2.351(3) .
Dy1 O2 2.340(3) .
Dy1 O2 2.340(3) 2_656
F1 C1 1.323(6) .
O3 C7 1.251(5) .
O4 N1 1.302(4) .
O1 C2 1.255(5) .
O2 C4 1.254(5) .
F8 C6 1.318(6) .
F3 C1 1.329(6) .
F4 C5 1.327(6) .
F2 C1 1.335(6) .
N2 C12 1.340(5) .
N2 O5 1.263(6) .
N2 C16 1.505(5) .
F6 C5 1.294(7) .
N1 C12 1.347(5) .
N1 C13 1.497(5) .
C11 C9 1.395(6) 7_657
C11 C12 1.472(5) .
C11 C10 1.408(6) .
F9 C6 1.318(7) .
F7 C6 1.304(6) .
C9 H9 0.9300 .
C9 C10 1.387(6) .
C3 H3 0.9300 .
C3 C2 1.388(6) .
C3 C4 1.387(6) .
F5 C5 1.311(7) .
C17 H17a 0.9600 .
C17 H17b 0.9600 .
C17 H17c 0.9600 .
C17 C16 1.524(7) .
C10 H10 0.9300 .
C2 C1 1.540(6) .
C8 H8 0.9300 .
C8 C7 1.397(5) 2_656
C8 C7 1.397(5) .
C14 H14a 0.9600 .
C14 H14b 0.9600 .
C14 H14c 0.9600 .
C14 C13 1.526(7) .
C16 C13 1.548(6) .
C16 C18 1.512(6) .
C13 C15 1.515(6) .
C7 C6 1.538(6) .
C4 C5 1.541(6) .
C18 H18a 0.9600 .
C18 H18b 0.9600 .
C18 H18c 0.9600 .
C15 H15a 0.9600 .
C15 H15b 0.9600 .
C15 H15c 0.9600 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Dy1 O3 74.81(13) . 2_656
O4 Dy1 O3 69.88(9) . .
O4 Dy1 O3 74.57(9) . 2_656
O4 Dy1 O3 69.88(9) 2_656 2_656
O4 Dy1 O3 74.57(9) 2_656 .
O4 Dy1 O4 134.84(13) . 2_656
O1 Dy1 O3 134.79(9) 2_656 2_656
O1 Dy1 O3 122.35(10) 2_656 .
O1 Dy1 O3 134.79(9) . .
O1 Dy1 O3 122.35(10) . 2_656
O1 Dy1 O4 150.48(10) 2_656 2_656
O1 Dy1 O4 74.28(10) 2_656 .
O1 Dy1 O4 150.48(10) . .
O1 Dy1 O4 74.28(10) . 2_656
O1 Dy1 O1 77.44(14) 2_656 .
O2 Dy1 O3 147.38(9) 2_656 2_656
O2 Dy1 O3 74.94(10) 2_656 .
O2 Dy1 O3 147.38(9) . .
O2 Dy1 O3 74.94(10) . 2_656
O2 Dy1 O4 105.85(9) . 2_656
O2 Dy1 O4 90.48(9) 2_656 2_656
O2 Dy1 O4 105.85(9) 2_656 .
O2 Dy1 O4 90.48(9) . .
O2 Dy1 O1 73.41(10) 2_656 .
O2 Dy1 O1 73.35(10) 2_656 2_656
O2 Dy1 O1 73.41(10) . 2_656
O2 Dy1 O1 73.35(10) . .
O2 Dy1 O2 136.99(14) 2_656 .
C7 O3 Dy1 133.3(2) . 2_656
N1 O4 Dy1 136.3(2) . 2_656
C2 O1 Dy1 133.6(3) . .
C4 O2 Dy1 133.6(3) . .
O5 N2 C12 127.1(4) . .
C16 N2 C12 111.2(3) . .
C16 N2 O5 121.3(4) . .
C12 N1 O4 126.5(3) . .
C13 N1 O4 120.9(3) . .
C13 N1 C12 111.6(3) . .
C12 C11 C9 120.0(4) . 7_657
C10 C11 C9 119.8(4) . 7_657
C10 C11 C12 120.1(4) . .
H9 C9 C11 119.7(2) . 7_657
C10 C9 C11 120.5(4) . 7_657
C10 C9 H9 119.7(2) . .
N1 C12 N2 108.9(3) . .
C11 C12 N2 125.3(4) . .
C11 C12 N1 125.8(4) . .
C2 C3 H3 119.2(2) . .
C4 C3 H3 119.2(2) . .
C4 C3 C2 121.6(4) . .
H17b C17 H17a 109.5 . .
H17c C17 H17a 109.5 . .
H17c C17 H17b 109.5 . .
C16 C17 H17a 109.5 . .
C16 C17 H17b 109.5 . .
C16 C17 H17c 109.5 . .
C9 C10 C11 119.7(4) . .
H10 C10 C11 120.2(2) . .
H10 C10 C9 120.2(2) . .
C3 C2 O1 127.8(4) . .
C1 C2 O1 113.5(4) . .
C1 C2 C3 118.6(4) . .
C7 C8 H8 119.1(3) 2_656 .
C7 C8 H8 119.1(3) . .
C7 C8 C7 121.8(5) 2_656 .
H14b C14 H14a 109.5 . .
H14c C14 H14a 109.5 . .
H14c C14 H14b 109.5 . .
C13 C14 H14a 109.5 . .
C13 C14 H14b 109.5 . .
C13 C14 H14c 109.5 . .
C17 C16 N2 105.6(4) . .
C13 C16 N2 101.2(3) . .
C13 C16 C17 113.4(4) . .
C18 C16 N2 109.5(4) . .
C18 C16 C17 110.9(4) . .
C18 C16 C13 115.3(4) . .
C14 C13 N1 105.5(3) . .
C16 C13 N1 99.5(3) . .
C16 C13 C14 114.0(4) . .
C15 C13 N1 110.4(3) . .
C15 C13 C14 110.5(4) . .
C15 C13 C16 115.9(4) . .
C8 C7 O3 128.3(4) . .
C6 C7 O3 113.3(4) . .
C6 C7 C8 118.4(4) . .
C3 C4 O2 128.0(4) . .
C5 C4 O2 114.7(4) . .
C5 C4 C3 117.3(4) . .
H18a C18 C16 109.5 . .
H18b C18 C16 109.5 . .
H18b C18 H18a 109.5 . .
H18c C18 C16 109.5 . .
H18c C18 H18a 109.5 . .
H18c C18 H18b 109.5 . .
H15a C15 C13 109.5 . .
H15b C15 C13 109.5 . .
H15b C15 H15a 109.5 . .
H15c C15 C13 109.5 . .
H15c C15 H15a 109.5 . .
H15c C15 H15b 109.5 . .
F3 C1 F1 107.7(4) . .
F2 C1 F1 107.0(4) . .
F2 C1 F3 107.6(4) . .
C2 C1 F1 111.7(3) . .
C2 C1 F3 109.6(4) . .
C2 C1 F2 113.0(4) . .
F6 C5 F4 107.8(5) . .
F5 C5 F4 106.6(5) . .
F5 C5 F6 107.2(6) . .
C4 C5 F4 112.9(4) . .
C4 C5 F6 112.9(4) . .
C4 C5 F5 109.0(4) . .
F9 C6 F8 106.4(5) . .
F7 C6 F8 107.9(5) . .
F7 C6 F9 106.9(5) . .
C7 C6 F8 114.1(4) . .
C7 C6 F9 110.4(4) . .
C7 C6 F7 110.8(4) . .

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.480
_oxdiff_exptl_absorpt_empirical_full_min 0.654

