# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1901117'
loop_
_audit_author_name
_audit_author_address
'Wang Juan '
;Department of Chemistry Nankai University
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H14 Dy2 F36 N4 O14'
_chemical_formula_sum            'C38 H14 Dy2 F36 N4 O14'
_chemical_formula_weight         1759.53

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'

_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                   20.823(4)
_cell_length_b                   12.791(3)
_cell_length_c                   22.346(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.89(3)
_cell_angle_gamma                90
_cell_volume                     5778(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113
_cell_measurement_reflns_used    9102
_cell_measurement_theta_min      3.065
_cell_measurement_theta_max      27.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorles
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_F_000             3352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.744
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21137
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.067
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6628
_reflns_number_gt                4048
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6628
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.30403(2) 0.26460(2) 0.08955(2) 0.06040(12) Uani 1 1 d . . . . .
F1 F 0.4339(15) 0.226(2) 0.2971(14) 0.179(11) Uani 0.586 1 d . . P A 5
F1AA F 0.4609(14) 0.202(3) -0.0520(14) 0.183(14) Uani 0.5006 1 d . . P B 1
F2 F 0.3527(18) 0.305(3) 0.3128(11) 0.168(12) Uani 0.586 1 d . . P A 5
F2AA F 0.4964(17) 0.314(3) 0.0156(17) 0.179(12) Uani 0.5006 1 d . . P B 1
F3 F 0.4501(11) 0.3785(16) 0.3268(10) 0.176(10) Uani 0.586 1 d . . P A 5
F3AA F 0.5381(13) 0.173(3) 0.0214(16) 0.182(12) Uani 0.5006 1 d . . P B 1
F4 F 0.3723(3) 0.6363(3) 0.1060(3) 0.157(2) Uani 1 1 d . . . . .
F4AA F 0.435(2) -0.016(2) 0.2140(12) 0.219(18) Uani 0.5077 1 d . . P C 3
F5 F 0.4598(2) 0.6218(3) 0.1761(2) 0.1360(18) Uani 1 1 d . . . . .
F5AA F 0.3637(16) -0.095(2) 0.152(2) 0.198(13) Uani 0.5077 1 d . . P C 3
F6 F 0.4538(3) 0.5618(4) 0.0875(2) 0.149(2) Uani 1 1 d . . . . .
F0AA F 0.463(3) -0.092(3) 0.141(2) 0.25(2) Uani 0.5077 1 d . . P C 3
F7 F 0.2079(4) 0.5823(5) 0.1419(4) 0.207(3) Uani 1 1 d . . . . .
F8 F 0.1226(4) 0.5247(6) 0.0975(5) 0.264(5) Uani 1 1 d . . . . .
F9 F 0.1439(6) 0.5264(6) 0.1905(4) 0.291(6) Uani 1 1 d . . . . .
F10 F 0.1482(7) 0.1710(7) 0.2499(5) 0.315(7) Uani 1 1 d . . . . .
F11 F 0.1120(4) 0.1061(7) 0.1679(4) 0.259(5) Uani 1 1 d . . . . .
F12 F 0.1965(4) 0.0575(6) 0.2139(4) 0.221(4) Uani 1 1 d . . . . .
O1 O 0.3560(2) 0.2789(3) 0.1914(2) 0.0807(12) Uani 1 1 d . . . . .
O2 O 0.36393(18) 0.4201(3) 0.10091(18) 0.0721(11) Uani 1 1 d . . . . .
O3 O 0.2326(2) 0.3929(3) 0.1066(2) 0.0891(13) Uani 1 1 d . . . . .
O4 O 0.2289(2) 0.1885(3) 0.1372(2) 0.0862(13) Uani 1 1 d . . . . .
O5 O 0.3514(2) 0.1025(3) 0.1176(2) 0.0790(12) Uani 1 1 d . . . . .
O6 O 0.3877(2) 0.2421(3) 0.0389(2) 0.0777(12) Uani 1 1 d . . . . .
O7 O 0.23883(16) 0.1555(2) 0.01009(16) 0.0664(11) Uani 1 1 d . . . . .
F13 F 0.3928(15) -0.1180(12) 0.1112(13) 0.164(8) Uani 0.4923 1 d . . P C 4
F14 F 0.4820(11) -0.064(3) 0.1646(18) 0.163(15) Uani 0.4923 1 d . . P C 4
F15 F 0.401(2) -0.047(2) 0.1930(19) 0.175(14) Uani 0.4923 1 d . . P C 4
F16 F 0.5119(18) 0.127(2) -0.0126(17) 0.178(14) Uani 0.4994 1 d . . P B 2
F16' F 0.4614(16) 0.248(2) 0.3054(15) 0.137(11) Uani 0.414 1 d . . P A 6
F17 F 0.4527(15) 0.259(3) -0.0423(15) 0.167(13) Uani 0.4994 1 d . . P B 2
F17' F 0.369(3) 0.276(4) 0.3160(19) 0.175(19) Uani 0.414 1 d . . P A 6
F18 F 0.5308(16) 0.265(4) 0.0399(16) 0.210(19) Uani 0.4994 1 d . . P B 2
F18' F 0.4351(16) 0.3953(16) 0.3330(12) 0.114(9) Uani 0.414 1 d . . P A 6
N1 N 0.2273(3) 0.0551(4) 0.0192(2) 0.0801(15) Uani 1 1 d . . . . .
N2 N 0.2049(6) -0.1493(6) 0.0403(5) 0.172(5) Uani 1 1 d . . . . .
C1 C 0.4108(7) 0.3161(9) 0.2939(4) 0.112(3) Uani 1 1 d . . . . .
C2 C 0.3887(3) 0.3474(5) 0.2252(3) 0.0767(17) Uani 1 1 d . . . . .
C3 C 0.4101(3) 0.4410(5) 0.2079(3) 0.0812(18) Uani 1 1 d . . . . .
H3 H 0.4348 0.4855 0.2376 0.097 Uiso 1 1 calc R U . . .
C4 C 0.3953(3) 0.4701(4) 0.1464(3) 0.0682(16) Uani 1 1 d . . . . .
C5 C 0.4204(4) 0.5737(6) 0.1298(4) 0.092(2) Uani 1 1 d . . . . .
C6 C 0.1696(6) 0.5099(9) 0.1446(9) 0.165(5) Uani 1 1 d . . . . .
C7 C 0.1968(3) 0.4018(7) 0.1434(4) 0.098(2) Uani 1 1 d . . . . .
C8 C 0.1790(4) 0.3254(8) 0.1791(4) 0.117(3) Uani 1 1 d . . . . .
H8 H 0.1563 0.3429 0.2088 0.140 Uiso 1 1 calc R U . . .
C9 C 0.1946(4) 0.2233(7) 0.1710(4) 0.098(2) Uani 1 1 d . . . . .
C10 C 0.1677(7) 0.1411(11) 0.2077(9) 0.170(6) Uani 1 1 d . . . . .
C11 C 0.4209(7) -0.0400(10) 0.1515(8) 0.121(4) Uani 1 1 d . . . . .
C12 C 0.4039(4) 0.0608(5) 0.1148(3) 0.0811(19) Uani 1 1 d . . . . .
C13 C 0.4485(3) 0.0942(6) 0.0823(3) 0.092(2) Uani 1 1 d . . . . .
H13 H 0.4877 0.0577 0.0853 0.110 Uiso 1 1 calc R U . . .
C14 C 0.4351(3) 0.1823(6) 0.0449(3) 0.0803(18) Uani 1 1 d . . . . .
C15 C 0.4829(6) 0.2115(10) 0.0062(7) 0.112(3) Uani 1 1 d . . . . .
C16 C 0.2695(4) -0.0165(5) 0.0103(3) 0.108(3) Uani 1 1 d . . . . .
H16 H 0.3073 0.0019 -0.0025 0.130 Uiso 1 1 calc R U . . .
C17 C 0.2560(5) -0.1180(6) 0.0205(5) 0.146(5) Uani 1 1 d . . . . .
H17 H 0.2851 -0.1687 0.0128 0.175 Uiso 1 1 calc R U . . .
C18 C 0.1644(6) -0.0745(8) 0.0484(4) 0.143(4) Uani 1 1 d . . . . .
H18 H 0.1274 -0.0934 0.0623 0.172 Uiso 1 1 calc R U . . .
C19 C 0.1733(4) 0.0306(6) 0.0376(3) 0.102(2) Uani 1 1 d . . . . .
H19 H 0.1430 0.0811 0.0429 0.122 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.280(4) . ?
Dy1 O3 2.307(4) . ?
Dy1 O4 2.309(4) . ?
Dy1 O6 2.311(4) . ?
Dy1 O5 2.318(4) . ?
Dy1 O2 2.329(3) . ?
Dy1 O7 2.405(3) . ?
Dy1 O7 2.417(3) 7 ?
F1 C1 1.24(3) . ?
F1AA C15 1.28(3) . ?
F2 C1 1.38(3) . ?
F2AA C15 1.35(3) . ?
F3 C1 1.25(2) . ?
F3AA C15 1.22(2) . ?
F4 C5 1.293(8) . ?
F4AA C11 1.39(4) . ?
F5 C5 1.309(7) . ?
F5AA C11 1.38(3) . ?
F6 C5 1.312(8) . ?
F0AA C11 1.17(3) . ?
F7 C6 1.233(11) . ?
F8 C6 1.267(16) . ?
F9 C6 1.284(14) . ?
F10 C10 1.177(15) . ?
F11 C10 1.358(18) . ?
F12 C10 1.217(12) . ?
O1 C2 1.247(7) . ?
O2 C4 1.245(6) . ?
O3 C7 1.241(8) . ?
O4 C9 1.239(8) . ?
O5 C12 1.230(7) . ?
O6 C14 1.231(7) . ?
O7 N1 1.331(5) . ?
O7 Dy1 2.418(3) 7 ?
F13 C11 1.38(2) . ?
F14 C11 1.27(3) . ?
F15 C11 1.11(3) . ?
F16 C15 1.35(2) . ?
F16' C1 1.35(3) . ?
F17 C15 1.27(3) . ?
F17' C1 1.21(4) . ?
F18 C15 1.29(3) . ?
F18' C1 1.35(3) . ?
N1 C16 1.316(8) . ?
N1 C19 1.325(8) . ?
N2 C17 1.311(13) . ?
N2 C18 1.316(13) . ?
C1 C2 1.546(10) . ?
C2 C3 1.365(8) . ?
C3 C4 1.384(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.504(8) . ?
C6 C7 1.497(12) . ?
C7 C8 1.367(10) . ?
C8 C9 1.368(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.520(13) . ?
C11 C12 1.523(11) . ?
C12 C13 1.378(9) . ?
C13 C14 1.391(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.512(10) . ?
C16 C17 1.359(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.387(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O3 87.04(16) . . ?
O1 Dy1 O4 77.58(15) . . ?
O3 Dy1 O4 71.85(15) . . ?
O1 Dy1 O6 105.42(16) . . ?
O3 Dy1 O6 139.51(15) . . ?
O4 Dy1 O6 147.92(15) . . ?
O1 Dy1 O5 74.49(14) . . ?
O3 Dy1 O5 147.30(16) . . ?
O4 Dy1 O5 77.87(15) . . ?
O6 Dy1 O5 72.49(14) . . ?
O1 Dy1 O2 73.11(14) . . ?
O3 Dy1 O2 73.98(14) . . ?
O4 Dy1 O2 135.57(15) . . ?
O6 Dy1 O2 73.31(13) . . ?
O5 Dy1 O2 123.54(14) . . ?
O1 Dy1 O7 146.27(13) . . ?
O3 Dy1 O7 105.22(13) . . ?
O4 Dy1 O7 76.78(14) . . ?
O6 Dy1 O7 85.67(13) . . ?
O5 Dy1 O7 79.00(13) . . ?
O2 Dy1 O7 140.22(13) . . ?
O1 Dy1 O7 150.11(12) . 7 ?
O3 Dy1 O7 74.99(15) . 7 ?
O4 Dy1 O7 117.51(13) . 7 ?
O6 Dy1 O7 75.92(14) . 7 ?
O5 Dy1 O7 131.81(14) . 7 ?
O2 Dy1 O7 78.99(12) . 7 ?
O7 Dy1 O7 63.07(13) . 7 ?
C2 O1 Dy1 136.1(4) . . ?
C4 O2 Dy1 133.6(4) . . ?
C7 O3 Dy1 133.5(5) . . ?
C9 O4 Dy1 133.1(5) . . ?
C12 O5 Dy1 134.4(4) . . ?
C14 O6 Dy1 134.8(4) . . ?
N1 O7 Dy1 122.5(3) . . ?
N1 O7 Dy1 120.5(3) . 7 ?
Dy1 O7 Dy1 116.93(13) . 7 ?
C16 N1 C19 122.0(6) . . ?
C16 N1 O7 119.8(6) . . ?
C19 N1 O7 118.2(6) . . ?
C17 N2 C18 115.1(9) . . ?
F1 C1 F3 112(2) . . ?
F17' C1 F16' 105(4) . . ?
F17' C1 F18' 104(3) . . ?
F16' C1 F18' 102.2(18) . . ?
F1 C1 F2 104(3) . . ?
F3 C1 F2 113(2) . . ?
F17' C1 C2 116(2) . . ?
F1 C1 C2 108.4(18) . . ?
F3 C1 C2 114.6(13) . . ?
F16' C1 C2 113.0(16) . . ?
F18' C1 C2 115.1(13) . . ?
F2 C1 C2 104.8(17) . . ?
O1 C2 C3 127.8(6) . . ?
O1 C2 C1 114.2(6) . . ?
C3 C2 C1 117.9(7) . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
O2 C4 C3 128.4(6) . . ?
O2 C4 C5 113.3(6) . . ?
C3 C4 C5 118.2(6) . . ?
F4 C5 F5 108.1(7) . . ?
F4 C5 F6 105.4(7) . . ?
F5 C5 F6 106.5(7) . . ?
F4 C5 C4 111.5(6) . . ?
F5 C5 C4 114.2(6) . . ?
F6 C5 C4 110.7(6) . . ?
F7 C6 F8 103.1(15) . . ?
F7 C6 F9 108.2(13) . . ?
F8 C6 F9 104.6(10) . . ?
F7 C6 C7 116.1(9) . . ?
F8 C6 C7 110.1(12) . . ?
F9 C6 C7 113.5(13) . . ?
O3 C7 C8 127.7(8) . . ?
O3 C7 C6 112.8(9) . . ?
C8 C7 C6 119.5(9) . . ?
C7 C8 C9 120.0(8) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
O4 C9 C8 127.8(8) . . ?
O4 C9 C10 114.9(9) . . ?
C8 C9 C10 117.3(9) . . ?
F10 C10 F12 116.7(18) . . ?
F10 C10 F11 103.1(11) . . ?
F12 C10 F11 96.0(14) . . ?
F10 C10 C9 116.8(13) . . ?
F12 C10 C9 115.7(9) . . ?
F11 C10 C9 104.0(14) . . ?
F15 C11 F14 110(3) . . ?
F15 C11 F13 108(3) . . ?
F14 C11 F13 103(2) . . ?
F0AA C11 F5AA 114(3) . . ?
F0AA C11 F4AA 110(3) . . ?
F5AA C11 F4AA 94(3) . . ?
F15 C11 C12 115.7(15) . . ?
F0AA C11 C12 118(2) . . ?
F14 C11 C12 114.7(19) . . ?
F13 C11 C12 104.7(13) . . ?
F5AA C11 C12 110.0(14) . . ?
F4AA C11 C12 108.5(17) . . ?
O5 C12 C13 127.7(6) . . ?
O5 C12 C11 115.7(9) . . ?
C13 C12 C11 116.6(9) . . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
O6 C14 C13 127.4(7) . . ?
O6 C14 C15 113.9(7) . . ?
C13 C14 C15 118.7(7) . . ?
F3AA C15 F1AA 109(2) . . ?
F17 C15 F18 114(3) . . ?
F3AA C15 F2AA 102(2) . . ?
F1AA C15 F2AA 105(2) . . ?
F17 C15 F16 106(2) . . ?
F18 C15 F16 105(2) . . ?
F3AA C15 C14 116.3(14) . . ?
F17 C15 C14 110.4(14) . . ?
F1AA C15 C14 115.7(15) . . ?
F18 C15 C14 108.6(16) . . ?
F2AA C15 C14 107.0(15) . . ?
F16 C15 C14 112.7(15) . . ?
N1 C16 C17 117.9(8) . . ?
N1 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
N2 C17 C16 124.4(10) . . ?
N2 C17 H17 117.8 . . ?
C16 C17 H17 117.8 . . ?
N2 C18 C19 124.4(11) . . ?
N2 C18 H18 117.8 . . ?
C19 C18 H18 117.8 . . ?
N1 C19 C18 116.3(8) . . ?
N1 C19 H19 121.9 . . ?
C18 C19 H19 121.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O7 N1 C16 -87.6(6) . . . . ?
Dy1 O7 N1 C16 91.1(6) 7 . . . ?
Dy1 O7 N1 C19 91.9(5) . . . . ?
Dy1 O7 N1 C19 -89.4(6) 7 . . . ?
Dy1 O1 C2 C3 -6.9(11) . . . . ?
Dy1 O1 C2 C1 177.7(7) . . . . ?
F17' C1 C2 O1 -46(4) . . . . ?
F1 C1 C2 O1 46(2) . . . . ?
F3 C1 C2 O1 171.9(16) . . . . ?
F16' C1 C2 O1 75.3(19) . . . . ?
F18' C1 C2 O1 -167.8(17) . . . . ?
F2 C1 C2 O1 -64(2) . . . . ?
F17' C1 C2 C3 138(3) . . . . ?
F1 C1 C2 C3 -129.4(19) . . . . ?
F3 C1 C2 C3 -4(2) . . . . ?
F16' C1 C2 C3 -100.6(18) . . . . ?
F18' C1 C2 C3 16(2) . . . . ?
F2 C1 C2 C3 119.9(19) . . . . ?
O1 C2 C3 C4 0.7(11) . . . . ?
C1 C2 C3 C4 176.0(8) . . . . ?
Dy1 O2 C4 C3 7.3(10) . . . . ?
Dy1 O2 C4 C5 -174.2(5) . . . . ?
C2 C3 C4 O2 -1.2(11) . . . . ?
C2 C3 C4 C5 -179.6(6) . . . . ?
O2 C4 C5 F4 64.6(9) . . . . ?
C3 C4 C5 F4 -116.8(7) . . . . ?
O2 C4 C5 F5 -172.5(6) . . . . ?
C3 C4 C5 F5 6.2(11) . . . . ?
O2 C4 C5 F6 -52.4(8) . . . . ?
C3 C4 C5 F6 126.2(7) . . . . ?
Dy1 O3 C7 C8 -14.2(12) . . . . ?
Dy1 O3 C7 C6 168.6(7) . . . . ?
F7 C6 C7 O3 -40.3(18) . . . . ?
F8 C6 C7 O3 76.4(13) . . . . ?
F9 C6 C7 O3 -166.7(12) . . . . ?
F7 C6 C7 C8 142.2(13) . . . . ?
F8 C6 C7 C8 -101.1(14) . . . . ?
F9 C6 C7 C8 15.8(18) . . . . ?
O3 C7 C8 C9 -7.8(13) . . . . ?
C6 C7 C8 C9 169.3(10) . . . . ?
Dy1 O4 C9 C8 17.3(12) . . . . ?
Dy1 O4 C9 C10 -162.2(9) . . . . ?
C7 C8 C9 O4 6.2(13) . . . . ?
C7 C8 C9 C10 -174.3(10) . . . . ?
O4 C9 C10 F10 163.3(16) . . . . ?
C8 C9 C10 F10 -16(2) . . . . ?
O4 C9 C10 F12 20(2) . . . . ?
C8 C9 C10 F12 -159.7(14) . . . . ?
O4 C9 C10 F11 -83.9(11) . . . . ?
C8 C9 C10 F11 96.4(13) . . . . ?
Dy1 O5 C12 C13 -12.8(11) . . . . ?
Dy1 O5 C12 C11 167.5(8) . . . . ?
F15 C11 C12 O5 -29(4) . . . . ?
F0AA C11 C12 O5 166(4) . . . . ?
F14 C11 C12 O5 -158(2) . . . . ?
F13 C11 C12 O5 90(2) . . . . ?
F5AA C11 C12 O5 34(3) . . . . ?
F4AA C11 C12 O5 -69(3) . . . . ?
F15 C11 C12 C13 152(3) . . . . ?
F0AA C11 C12 C13 -14(4) . . . . ?
F14 C11 C12 C13 22(3) . . . . ?
F13 C11 C12 C13 -90(2) . . . . ?
F5AA C11 C12 C13 -146(3) . . . . ?
F4AA C11 C12 C13 112(3) . . . . ?
O5 C12 C13 C14 -3.2(12) . . . . ?
C11 C12 C13 C14 176.5(9) . . . . ?
Dy1 O6 C14 C13 9.9(11) . . . . ?
Dy1 O6 C14 C15 -170.1(7) . . . . ?
C12 C13 C14 O6 4.7(12) . . . . ?
C12 C13 C14 C15 -175.3(9) . . . . ?
O6 C14 C15 F3AA 162(3) . . . . ?
C13 C14 C15 F3AA -18(3) . . . . ?
O6 C14 C15 F17 -29(3) . . . . ?
C13 C14 C15 F17 151(2) . . . . ?
O6 C14 C15 F1AA -68(3) . . . . ?
C13 C14 C15 F1AA 112(2) . . . . ?
O6 C14 C15 F18 96(3) . . . . ?
C13 C14 C15 F18 -84(3) . . . . ?
O6 C14 C15 F2AA 49(2) . . . . ?
C13 C14 C15 F2AA -131.0(19) . . . . ?
O6 C14 C15 F16 -148(2) . . . . ?
C13 C14 C15 F16 32(3) . . . . ?
C19 N1 C16 C17 0.1(10) . . . . ?
O7 N1 C16 C17 179.6(6) . . . . ?
C18 N2 C17 C16 2.0(17) . . . . ?
N1 C16 C17 N2 -2.1(14) . . . . ?
C17 N2 C18 C19 -0.2(16) . . . . ?
C16 N1 C19 C18 1.5(10) . . . . ?
O7 N1 C19 C18 -178.0(6) . . . . ?
N2 C18 C19 N1 -1.6(13) . . . . ?

_refine_diff_density_max         0.835
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1901118'
loop_
_audit_author_name
_audit_author_address
'Wang Juan '
;Department of Chemistry Nankai University
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H14 F36 N4 O14 Tb2'
_chemical_formula_sum            'C38 H14 F36 N4 O14 Tb2'
_chemical_formula_weight         1752.37

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'
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                   21.080(4)
_cell_length_b                   12.930(3)
_cell_length_c                   22.428(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.26(3)
_cell_angle_gamma                90
_cell_volume                     5925(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133.15
_cell_measurement_reflns_used    6678
_cell_measurement_theta_min      1.8639
_cell_measurement_theta_max      25.0441

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_F_000             3344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.541
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23123
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.864
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5234
_reflns_number_gt                4148
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0968P)²+4.4963P] 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         5234
_refine_ls_number_parameters     424
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1879
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.30438(2) 0.23560(3) 0.09029(2) 0.0621(2) Uani 1 1 d . U . . .
O1 O 0.3562(3) 0.2193(5) 0.1929(3) 0.0793(11) Uani 1 1 d . U . . .
O2 O 0.3650(3) 0.0788(5) 0.1023(3) 0.0767(12) Uani 1 1 d . U . . .
O3 O 0.2330(3) 0.1063(5) 0.1070(3) 0.0821(11) Uani 1 1 d . U . . .
O4 O 0.2289(3) 0.3101(5) 0.1381(3) 0.0807(11) Uani 1 1 d . U . . .
O5 O 0.3527(3) 0.3986(5) 0.1178(3) 0.0780(11) Uani 1 1 d . U . . .
O6 O 0.3880(3) 0.2591(4) 0.0386(3) 0.0747(11) Uani 1 1 d . U . . .
O7 O 0.2386(3) 0.3445(5) 0.0096(3) 0.0746(11) Uani 1 1 d . U . . .
N1 N 0.2269(4) 0.4464(6) 0.0194(4) 0.082(2) Uani 1 1 d . . . . .
N2 N 0.2055(9) 0.6488(10) 0.0391(7) 0.160(6) Uani 1 1 d . . . . .
C1 C 0.4104(7) 0.1878(12) 0.2943(6) 0.111(4) Uani 1 1 d . U . . .
C2 C 0.3905(4) 0.1520(8) 0.2262(4) 0.083(3) Uani 1 1 d . . . . .
C3 C 0.4091(5) 0.0565(8) 0.2074(4) 0.083(3) Uani 1 1 d . . . . .
H3 H 0.4317 0.0103 0.2369 0.099 Uiso 1 1 calc R U . . .
C4 C 0.3950(4) 0.0290(7) 0.1469(4) 0.071(2) Uani 1 1 d . . . . .
C5 C 0.4205(7) -0.0742(10) 0.1315(5) 0.104(4) Uani 1 1 d . . . . .
C6 C 0.1680(8) -0.0100(14) 0.1436(11) 0.155(6) Uani 1 1 d . U . . .
C7 C 0.1956(5) 0.0984(11) 0.1443(6) 0.099(3) Uani 1 1 d . U . . .
C8 C 0.1792(6) 0.1740(13) 0.1776(7) 0.119(4) Uani 1 1 d . U . . .
H8 H 0.1558 0.1571 0.2064 0.143 Uiso 1 1 calc R U . . .
C9 C 0.1945(6) 0.2733(11) 0.1720(6) 0.098(3) Uani 1 1 d . U . . .
C10 C 0.1671(11) 0.3589(18) 0.2084(12) 0.168(7) Uani 1 1 d . U . . .
C11 C 0.4204(9) 0.5407(12) 0.1512(8) 0.126(5) Uani 1 1 d . . . . .
C12 C 0.4053(5) 0.4409(8) 0.1146(5) 0.090(3) Uani 1 1 d . U . . .
C13 C 0.4478(5) 0.4063(10) 0.0821(5) 0.100(3) Uani 1 1 d . U . . .
H13 H 0.4864 0.4428 0.0848 0.120 Uiso 1 1 calc R U . . .
C14 C 0.4358(4) 0.3187(9) 0.0452(5) 0.084(3) Uani 1 1 d . . . . .
C15 C 0.4824(7) 0.2864(17) 0.0082(8) 0.127(5) Uani 1 1 d . . . . .
C16 C 0.2713(6) 0.5151(8) 0.0089(5) 0.108(4) Uani 1 1 d . . . . .
H16 H 0.3077 0.4956 -0.0049 0.129 Uiso 1 1 calc R U . . .
C17 C 0.2576(8) 0.6187(11) 0.0206(8) 0.153(7) Uani 1 1 d . . . . .
H17 H 0.2870 0.6691 0.0149 0.184 Uiso 1 1 calc R U . . .
C18 C 0.1627(9) 0.5734(13) 0.0468(7) 0.140(6) Uani 1 1 d . . . . .
H18 H 0.1250 0.5925 0.0585 0.168 Uiso 1 1 calc R U . . .
C19 C 0.1735(6) 0.4702(9) 0.0376(5) 0.101(4) Uani 1 1 d . . . . .
H19 H 0.1446 0.4195 0.0440 0.122 Uiso 1 1 calc R U . . .
F4 F 0.4601(4) -0.1218(6) 0.1762(3) 0.139(3) Uani 1 1 d . . . . .
F6 F 0.4537(4) -0.0634(7) 0.0874(4) 0.152(3) Uani 1 1 d . . . . .
F5 F 0.3715(4) -0.1367(6) 0.1078(4) 0.149(3) Uani 1 1 d . . . . .
F3 F 0.4431(4) 0.1096(7) 0.3297(3) 0.158(3) Uani 1 1 d . U . . .
F2 F 0.3621(5) 0.2080(10) 0.3162(4) 0.178(4) Uani 1 1 d . U . . .
F1 F 0.4497(8) 0.2636(9) 0.3011(5) 0.204(6) Uani 1 1 d . U . . .
F18 F 0.4568(6) 0.2711(10) -0.0474(6) 0.201(5) Uani 1 1 d . U . . .
F15 F 0.4799(5) 0.5710(10) 0.1594(6) 0.216(6) Uani 1 1 d . . . . .
F9 F 0.2090(6) -0.0821(9) 0.1439(7) 0.215(5) Uani 1 1 d . . . . .
F16 F 0.5273(6) 0.3531(12) 0.0075(6) 0.242(6) Uani 1 1 d . U . . .
F12 F 0.1958(7) 0.4433(11) 0.2141(7) 0.246(7) Uani 1 1 d . U . . .
F14 F 0.3830(7) 0.6110(10) 0.1301(7) 0.263(7) Uani 1 1 d . U . . .
F7 F 0.1445(8) -0.0277(11) 0.1898(7) 0.271(7) Uani 1 1 d . U . . .
F13 F 0.4153(7) 0.5294(11) 0.2056(6) 0.244(6) Uani 1 1 d . U . . .
F10 F 0.1116(6) 0.3902(13) 0.1682(7) 0.257(7) Uani 1 1 d . U . . .
F11 F 0.1474(10) 0.3285(13) 0.2508(8) 0.328(11) Uani 1 1 d . U . . .
F8 F 0.1209(6) -0.0235(10) 0.0977(9) 0.284(9) Uani 1 1 d . U . . .
F17 F 0.5130(8) 0.2088(12) 0.0254(7) 0.244(7) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.301(7) . ?
Tb1 O4 2.335(6) . ?
Tb1 O3 2.340(6) . ?
Tb1 O6 2.355(7) . ?
Tb1 O5 2.357(6) . ?
Tb1 O2 2.376(6) . ?
Tb1 O7 2.431(6) 7 ?
Tb1 O7 2.439(6) . ?
O1 C2 1.254(10) . ?
O2 C4 1.225(10) . ?
O3 C7 1.286(12) . ?
O4 C9 1.265(12) . ?
O5 C12 1.253(10) . ?
O6 C14 1.250(11) . ?
O7 N1 1.367(9) . ?
O7 Tb1 2.431(6) 7 ?
N1 C19 1.326(13) . ?
N1 C16 1.352(14) . ?
N2 C17 1.33(2) . ?
N2 C18 1.37(2) . ?
C1 F2 1.263(15) . ?
C1 F1 1.268(18) . ?
C1 F3 1.363(15) . ?
C1 C2 1.551(14) . ?
C2 C3 1.392(13) . ?
C3 C4 1.363(13) . ?
C4 C5 1.511(14) . ?
C5 F4 1.292(13) . ?
C5 F5 1.316(15) . ?
C5 F6 1.351(14) . ?
C6 F8 1.25(2) . ?
C6 F9 1.271(18) . ?
C6 F7 1.275(19) . ?
C6 C7 1.517(19) . ?
C7 C8 1.328(18) . ?
C8 C9 1.337(18) . ?
C9 C10 1.57(2) . ?
C10 F11 1.20(2) . ?
C10 F12 1.24(2) . ?
C10 F10 1.35(3) . ?
C11 F14 1.219(19) . ?
C11 F13 1.260(18) . ?
C11 F15 1.284(18) . ?
C11 C12 1.520(17) . ?
C12 C13 1.363(15) . ?
C13 C14 1.390(15) . ?
C14 C15 1.492(16) . ?
C15 F17 1.20(2) . ?
C15 F18 1.247(19) . ?
C15 F16 1.283(19) . ?
C16 C17 1.408(18) . ?
C18 C19 1.377(17) . ?

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
O1 Tb1 O4 77.8(2) . . ?
O1 Tb1 O3 86.5(2) . . ?
O4 Tb1 O3 71.5(2) . . ?
O1 Tb1 O6 106.0(2) . . ?
O4 Tb1 O6 148.2(2) . . ?
O3 Tb1 O6 139.4(2) . . ?
O1 Tb1 O5 75.6(2) . . ?
O4 Tb1 O5 79.1(2) . . ?
O3 Tb1 O5 148.3(2) . . ?
O6 Tb1 O5 71.7(2) . . ?
O1 Tb1 O2 72.5(2) . . ?
O4 Tb1 O2 135.1(2) . . ?
O3 Tb1 O2 73.8(2) . . ?
O6 Tb1 O2 73.7(2) . . ?
O5 Tb1 O2 123.2(2) . . ?
O1 Tb1 O7 149.3(2) . 7 ?
O4 Tb1 O7 117.2(2) . 7 ?
O3 Tb1 O7 74.7(2) . 7 ?
O6 Tb1 O7 75.9(2) . 7 ?
O5 Tb1 O7 131.4(2) . 7 ?
O2 Tb1 O7 79.0(2) . 7 ?
O1 Tb1 O7 147.0(2) . . ?
O4 Tb1 O7 77.0(2) . . ?
O3 Tb1 O7 105.1(2) . . ?
O6 Tb1 O7 85.3(2) . . ?
O5 Tb1 O7 78.9(2) . . ?
O2 Tb1 O7 140.2(2) . . ?
O7 Tb1 O7 63.1(2) 7 . ?
C2 O1 Tb1 136.2(7) . . ?
C4 O2 Tb1 134.1(6) . . ?
C7 O3 Tb1 133.0(8) . . ?
C9 O4 Tb1 132.6(8) . . ?
C12 O5 Tb1 135.0(7) . . ?
C14 O6 Tb1 134.7(7) . . ?
N1 O7 Tb1 121.2(5) . 7 ?
N1 O7 Tb1 121.9(5) . . ?
Tb1 O7 Tb1 116.9(2) 7 . ?
C19 N1 C16 125.3(10) . . ?
C19 N1 O7 118.3(9) . . ?
C16 N1 O7 116.4(9) . . ?
C17 N2 C18 117.0(13) . . ?
F2 C1 F1 111.0(13) . . ?
F2 C1 F3 105.5(14) . . ?
F1 C1 F3 106.3(12) . . ?
F2 C1 C2 113.4(11) . . ?
F1 C1 C2 111.1(13) . . ?
F3 C1 C2 109.1(10) . . ?
O1 C2 C3 126.9(9) . . ?
O1 C2 C1 110.8(9) . . ?
C3 C2 C1 122.3(9) . . ?
C4 C3 C2 121.6(9) . . ?
O2 C4 C3 128.1(9) . . ?
O2 C4 C5 114.7(9) . . ?
C3 C4 C5 117.1(8) . . ?
F4 C5 F5 108.3(12) . . ?
F4 C5 F6 105.4(11) . . ?
F5 C5 F6 105.4(11) . . ?
F4 C5 C4 116.2(10) . . ?
F5 C5 C4 110.2(10) . . ?
F6 C5 C4 110.7(11) . . ?
F8 C6 F9 108(2) . . ?
F8 C6 F7 104.8(14) . . ?
F9 C6 F7 105.4(17) . . ?
F8 C6 C7 111.1(15) . . ?
F9 C6 C7 114.7(12) . . ?
F7 C6 C7 112.5(19) . . ?
O3 C7 C8 126.4(12) . . ?
O3 C7 C6 111.3(13) . . ?
C8 C7 C6 122.2(12) . . ?
C7 C8 C9 123.5(12) . . ?
O4 C9 C8 127.2(12) . . ?
O4 C9 C10 112.8(13) . . ?
C8 C9 C10 120.1(12) . . ?
F11 C10 F12 118(3) . . ?
F11 C10 F10 102.4(17) . . ?
F12 C10 F10 97(2) . . ?
F11 C10 C9 115.3(19) . . ?
F12 C10 C9 116.3(13) . . ?
F10 C10 C9 103.5(19) . . ?
F14 C11 F13 105.2(18) . . ?
F14 C11 F15 110.1(16) . . ?
F13 C11 F15 102.2(16) . . ?
F14 C11 C12 113.2(14) . . ?
F13 C11 C12 111.6(14) . . ?
F15 C11 C12 113.7(14) . . ?
O5 C12 C13 126.5(11) . . ?
O5 C12 C11 114.2(11) . . ?
C13 C12 C11 119.3(11) . . ?
C12 C13 C14 122.7(9) . . ?
O6 C14 C13 126.5(9) . . ?
O6 C14 C15 112.7(12) . . ?
C13 C14 C15 120.8(11) . . ?
F17 C15 F18 105(2) . . ?
F17 C15 F16 103.1(14) . . ?
F18 C15 F16 103.5(15) . . ?
F17 C15 C14 115.5(14) . . ?
F18 C15 C14 114.6(12) . . ?
F16 C15 C14 113.9(17) . . ?
N1 C16 C17 114.2(13) . . ?
N2 C17 C16 124.1(16) . . ?
N2 C18 C19 122.3(16) . . ?
N1 C19 C18 117.0(14) . . ?

_refine_diff_density_max         1.249
_refine_diff_density_min         -2.105
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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_hoopz
_database_code_depnum_ccdc_archive 'CCDC 1901119'
loop_
_audit_author_name
_audit_author_address
'Wang Juan '
;Department of Chemistry Nankai University
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H14 F36 Ho2 N4 O14'
_chemical_formula_sum            'C38 H14 F36 Ho2 N4 O14'
_chemical_formula_weight         1764.39

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   20.537(4)
_cell_length_b                   12.827(3)
_cell_length_c                   21.849(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.98(3)
_cell_angle_gamma                90
_cell_volume                     5560(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113
_cell_measurement_reflns_used    10156
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      27.9

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.010
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27430
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         27.884
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6617
_reflns_number_gt                6025
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+3.0189P] 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         6617
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.30833(2) 0.23782(2) 0.09085(2) 0.01926(5) Uani 1 1 d . . . . .
F1 F 0.46046(15) 0.25934(17) 0.31004(11) 0.0703(8) Uani 1 1 d . . . . .
F2 F 0.44429(10) 0.10461(15) 0.33889(8) 0.0461(5) Uani 1 1 d . . . . .
F3 F 0.36391(12) 0.2146(2) 0.32128(10) 0.0640(7) Uani 1 1 d . . . . .
F4 F 0.46373(9) -0.12619(13) 0.17864(8) 0.0395(4) Uani 1 1 d . . . . .
F5 F 0.45768(9) -0.06482(14) 0.08597(8) 0.0431(5) Uani 1 1 d . . . . .
F6 F 0.37068(9) -0.13688(13) 0.10604(9) 0.0457(5) Uani 1 1 d . . . . .
F7 F 0.21677(10) -0.08572(14) 0.14780(10) 0.0532(5) Uani 1 1 d . . . . .
F8 F 0.12200(10) -0.02244(18) 0.09625(11) 0.0649(6) Uani 1 1 d . . . . .
F9 F 0.14664(12) -0.02917(16) 0.19791(11) 0.0672(7) Uani 1 1 d . . . . .
F10 F 0.14997(13) 0.33207(17) 0.25785(11) 0.0721(7) Uani 1 1 d . . . . .
F11 F 0.20225(10) 0.44803(15) 0.21937(10) 0.0561(6) Uani 1 1 d . . . . .
F12 F 0.10772(10) 0.39293(18) 0.16436(11) 0.0676(7) Uani 1 1 d . . . . .
F13 F 0.42221(14) 0.5333(2) 0.20944(12) 0.0926(10) Uani 1 1 d . . . . .
F14 F 0.48995(10) 0.57795(17) 0.15696(10) 0.0595(6) Uani 1 1 d . . . . .
F15 F 0.38755(14) 0.61953(19) 0.12501(16) 0.1110(12) Uani 1 1 d . . . . .
F16 F 0.53094(12) 0.3614(2) -0.00400(13) 0.0869(9) Uani 1 1 d . . . . .
F17 F 0.45170(12) 0.2728(2) -0.06017(11) 0.0716(8) Uani 1 1 d . . . . .
F18 F 0.51662(15) 0.2051(2) 0.01946(13) 0.0962(11) Uani 1 1 d . . . . .
O1 O 0.36245(10) 0.22346(15) 0.19600(9) 0.0281(4) Uani 1 1 d . . . . .
O2 O 0.37039(9) 0.08438(14) 0.10147(8) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.23872(9) 0.10648(14) 0.11102(9) 0.0280(4) Uani 1 1 d . . . . .
O4 O 0.23204(9) 0.31312(15) 0.13876(9) 0.0278(4) Uani 1 1 d . . . . .
O5 O 0.35737(9) 0.40037(14) 0.11839(9) 0.0260(4) Uani 1 1 d . . . . .
O6 O 0.38951(10) 0.26125(14) 0.03481(10) 0.0261(4) Uani 1 1 d . . . . .
O7 O 0.23945(8) 0.34379(13) 0.00913(8) 0.0221(4) Uani 1 1 d . . . . .
N1 N 0.22768(11) 0.44500(16) 0.01900(11) 0.0244(5) Uani 1 1 d . . . . .
N2 N 0.20436(16) 0.6504(2) 0.03927(13) 0.0472(8) Uani 1 1 d . . . . .
C1 C 0.41592(16) 0.1829(2) 0.30097(14) 0.0351(7) Uani 1 1 d . . . . .
C2 C 0.39424(13) 0.1522(2) 0.23077(13) 0.0254(6) Uani 1 1 d . . . . .
C3 C 0.41276(13) 0.0557(2) 0.21220(13) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.4341 0.0076 0.2427 0.030 Uiso 1 1 calc R U . . .
C4 C 0.39962(13) 0.0302(2) 0.14813(13) 0.0222(6) Uani 1 1 d . . . . .
C5 C 0.42348(15) -0.0758(2) 0.13060(14) 0.0295(6) Uani 1 1 d . . . . .
C6 C 0.17223(17) -0.0113(3) 0.14969(17) 0.0416(8) Uani 1 1 d . . . . .
C7 C 0.20269(14) 0.0976(2) 0.14966(14) 0.0294(6) Uani 1 1 d . . . . .
C8 C 0.18505(15) 0.1749(2) 0.18585(15) 0.0332(7) Uani 1 1 d . . . . .
H8 H 0.1640 0.1578 0.2175 0.040 Uiso 1 1 calc R U . . .
C9 C 0.19858(14) 0.2786(2) 0.17523(15) 0.0299(6) Uani 1 1 d . . . . .
C10 C 0.16507(17) 0.3632(3) 0.20545(17) 0.0413(8) Uani 1 1 d . . . . .
C11 C 0.42812(18) 0.5446(3) 0.15239(17) 0.0426(8) Uani 1 1 d . . . . .
C12 C 0.41104(14) 0.4430(2) 0.11392(13) 0.0280(6) Uani 1 1 d . . . . .
C13 C 0.45263(14) 0.4114(2) 0.07676(14) 0.0302(6) Uani 1 1 d . . . . .
H13 H 0.4909 0.4502 0.0767 0.036 Uiso 1 1 calc R U . . .
C14 C 0.43811(13) 0.3228(2) 0.03962(13) 0.0257(6) Uani 1 1 d . . . . .
C15 C 0.48515(15) 0.2908(3) -0.00134(16) 0.0348(7) Uani 1 1 d . . . . .
C16 C 0.27102(16) 0.5170(2) 0.00870(14) 0.0315(7) Uani 1 1 d . . . . .
H16 H 0.3087 0.4986 -0.0050 0.038 Uiso 1 1 calc R U . . .
C17 C 0.25719(18) 0.6201(2) 0.01940(17) 0.0444(9) Uani 1 1 d . . . . .
H17 H 0.2866 0.6710 0.0123 0.053 Uiso 1 1 calc R U . . .
C18 C 0.16267(18) 0.5750(3) 0.04807(15) 0.0419(8) Uani 1 1 d . . . . .
H18 H 0.1250 0.5941 0.0617 0.050 Uiso 1 1 calc R U . . .
C19 C 0.17248(15) 0.4706(2) 0.03803(13) 0.0311(7) Uani 1 1 d . . . . .
H19 H 0.1423 0.4201 0.0442 0.037 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
Ho1 O1 2.286(2) . ?
Ho1 O4 2.3090(19) . ?
Ho1 O2 2.3236(18) . ?
Ho1 O3 2.3241(18) . ?
Ho1 O5 2.3260(19) . ?
Ho1 O6 2.329(2) . ?
Ho1 O7 2.3921(18) 7 ?
Ho1 O7 2.3939(18) . ?
F1 C1 1.320(4) . ?
F2 C1 1.336(3) . ?
F3 C1 1.322(4) . ?
F4 C5 1.324(3) . ?
F5 C5 1.348(3) . ?
F6 C5 1.333(3) . ?
F7 C6 1.330(4) . ?
F8 C6 1.351(4) . ?
F9 C6 1.313(3) . ?
F10 C10 1.323(4) . ?
F11 C10 1.319(4) . ?
F12 C10 1.339(4) . ?
F13 C11 1.291(4) . ?
F14 C11 1.319(4) . ?
F15 C11 1.311(4) . ?
F16 C15 1.317(4) . ?
F17 C15 1.312(4) . ?
F18 C15 1.296(4) . ?
O1 C2 1.258(3) . ?
O2 C4 1.252(3) . ?
O3 C7 1.264(3) . ?
O4 C9 1.260(3) . ?
O5 C12 1.257(3) . ?
O6 C14 1.256(3) . ?
O7 N1 1.348(3) . ?
O7 Ho1 2.3922(18) 7 ?
N1 C16 1.342(4) . ?
N1 C19 1.345(3) . ?
N2 C17 1.327(4) . ?
N2 C18 1.338(4) . ?
C1 C2 1.534(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.527(4) . ?
C6 C7 1.530(4) . ?
C7 C8 1.374(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.524(4) . ?
C11 C12 1.541(4) . ?
C12 C13 1.383(4) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.533(4) . ?
C16 C17 1.385(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O4 77.80(7) . . ?
O1 Ho1 O2 73.73(7) . . ?
O4 Ho1 O2 136.71(7) . . ?
O1 Ho1 O3 85.07(7) . . ?
O4 Ho1 O3 72.21(7) . . ?
O2 Ho1 O3 73.46(7) . . ?
O1 Ho1 O5 75.33(7) . . ?
O4 Ho1 O5 78.87(7) . . ?
O2 Ho1 O5 122.94(7) . . ?
O3 Ho1 O5 147.90(7) . . ?
O1 Ho1 O6 108.09(8) . . ?
O4 Ho1 O6 147.80(7) . . ?
O2 Ho1 O6 73.33(6) . . ?
O3 Ho1 O6 138.78(6) . . ?
O5 Ho1 O6 72.51(6) . . ?
O1 Ho1 O7 149.37(6) . 7 ?
O4 Ho1 O7 115.52(7) . 7 ?
O2 Ho1 O7 78.78(6) . 7 ?
O3 Ho1 O7 74.26(7) . 7 ?
O5 Ho1 O7 132.57(6) . 7 ?
O6 Ho1 O7 75.92(7) . 7 ?
O1 Ho1 O7 146.64(7) . . ?
O4 Ho1 O7 76.19(6) . . ?
O2 Ho1 O7 139.34(6) . . ?
O3 Ho1 O7 106.21(7) . . ?
O5 Ho1 O7 79.45(6) . . ?
O6 Ho1 O7 84.26(7) . . ?
O7 Ho1 O7 62.85(7) 7 . ?
C2 O1 Ho1 134.97(18) . . ?
C4 O2 Ho1 133.41(17) . . ?
C7 O3 Ho1 133.44(18) . . ?
C9 O4 Ho1 133.21(19) . . ?
C12 O5 Ho1 134.42(18) . . ?
C14 O6 Ho1 134.33(19) . . ?
N1 O7 Ho1 121.29(14) . 7 ?
N1 O7 Ho1 121.56(14) . . ?
Ho1 O7 Ho1 117.15(7) 7 . ?
C16 N1 C19 122.2(2) . . ?
C16 N1 O7 118.8(2) . . ?
C19 N1 O7 119.0(2) . . ?
C17 N2 C18 116.3(3) . . ?
F1 C1 F3 108.0(3) . . ?
F1 C1 F2 106.9(3) . . ?
F3 C1 F2 106.5(3) . . ?
F1 C1 C2 110.6(3) . . ?
F3 C1 C2 111.3(3) . . ?
F2 C1 C2 113.2(2) . . ?
O1 C2 C3 127.7(3) . . ?
O1 C2 C1 112.8(2) . . ?
C3 C2 C1 119.5(2) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
O2 C4 C3 127.9(2) . . ?
O2 C4 C5 114.1(2) . . ?
C3 C4 C5 118.0(2) . . ?
F4 C5 F6 108.0(2) . . ?
F4 C5 F5 106.8(2) . . ?
F6 C5 F5 107.0(2) . . ?
F4 C5 C4 114.2(2) . . ?
F6 C5 C4 110.1(2) . . ?
F5 C5 C4 110.4(2) . . ?
F9 C6 F7 108.7(3) . . ?
F9 C6 F8 107.5(3) . . ?
F7 C6 F8 106.0(3) . . ?
F9 C6 C7 114.1(3) . . ?
F7 C6 C7 111.7(3) . . ?
F8 C6 C7 108.5(3) . . ?
O3 C7 C8 127.3(3) . . ?
O3 C7 C6 113.1(3) . . ?
C8 C7 C6 119.3(3) . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
O4 C9 C8 127.4(3) . . ?
O4 C9 C10 113.9(3) . . ?
C8 C9 C10 118.5(3) . . ?
F11 C10 F10 107.5(3) . . ?
F11 C10 F12 106.0(3) . . ?
F10 C10 F12 107.7(3) . . ?
F11 C10 C9 112.8(3) . . ?
F10 C10 C9 113.2(3) . . ?
F12 C10 C9 109.3(3) . . ?
F13 C11 F15 108.4(3) . . ?
F13 C11 F14 107.0(3) . . ?
F15 C11 F14 106.4(3) . . ?
F13 C11 C12 111.5(3) . . ?
F15 C11 C12 110.1(3) . . ?
F14 C11 C12 113.3(3) . . ?
O5 C12 C13 127.2(3) . . ?
O5 C12 C11 114.0(3) . . ?
C13 C12 C11 118.7(3) . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
O6 C14 C13 127.7(3) . . ?
O6 C14 C15 113.0(3) . . ?
C13 C14 C15 119.3(3) . . ?
F18 C15 F17 106.4(3) . . ?
F18 C15 F16 107.5(3) . . ?
F17 C15 F16 106.1(3) . . ?
F18 C15 C14 110.8(3) . . ?
F17 C15 C14 111.7(3) . . ?
F16 C15 C14 114.0(3) . . ?
N1 C16 C17 117.1(3) . . ?
N1 C16 H16 121.5 . . ?
C17 C16 H16 121.5 . . ?
N2 C17 C16 123.8(3) . . ?
N2 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
N2 C18 C19 123.6(3) . . ?
N2 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
N1 C19 C18 117.0(3) . . ?
N1 C19 H19 121.5 . . ?
C18 C19 H19 121.5 . . ?

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
Ho1 O7 N1 C16 -92.4(2) 7 . . . ?
Ho1 O7 N1 C16 88.0(3) . . . . ?
Ho1 O7 N1 C19 86.8(3) 7 . . . ?
Ho1 O7 N1 C19 -92.9(2) . . . . ?
Ho1 O1 C2 C3 7.4(5) . . . . ?
Ho1 O1 C2 C1 -175.33(19) . . . . ?
F1 C1 C2 O1 -65.8(3) . . . . ?
F3 C1 C2 O1 54.4(3) . . . . ?
F2 C1 C2 O1 174.3(2) . . . . ?
F1 C1 C2 C3 111.7(3) . . . . ?
F3 C1 C2 C3 -128.1(3) . . . . ?
F2 C1 C2 C3 -8.2(4) . . . . ?
O1 C2 C3 C4 3.6(4) . . . . ?
C1 C2 C3 C4 -173.4(3) . . . . ?
Ho1 O2 C4 C3 -11.1(4) . . . . ?
Ho1 O2 C4 C5 169.43(17) . . . . ?
C2 C3 C4 O2 -1.6(4) . . . . ?
C2 C3 C4 C5 177.9(2) . . . . ?
O2 C4 C5 F4 169.6(2) . . . . ?
C3 C4 C5 F4 -10.0(4) . . . . ?
O2 C4 C5 F6 -68.8(3) . . . . ?
C3 C4 C5 F6 111.7(3) . . . . ?
O2 C4 C5 F5 49.2(3) . . . . ?
C3 C4 C5 F5 -130.4(3) . . . . ?
Ho1 O3 C7 C8 12.3(5) . . . . ?
Ho1 O3 C7 C6 -173.11(19) . . . . ?
F9 C6 C7 O3 166.5(3) . . . . ?
F7 C6 C7 O3 42.7(4) . . . . ?
F8 C6 C7 O3 -73.7(3) . . . . ?
F9 C6 C7 C8 -18.4(4) . . . . ?
F7 C6 C7 C8 -142.2(3) . . . . ?
F8 C6 C7 C8 101.3(3) . . . . ?
O3 C7 C8 C9 9.8(5) . . . . ?
C6 C7 C8 C9 -164.5(3) . . . . ?
Ho1 O4 C9 C8 -17.6(5) . . . . ?
Ho1 O4 C9 C10 168.3(2) . . . . ?
C7 C8 C9 O4 -7.3(5) . . . . ?
C7 C8 C9 C10 166.7(3) . . . . ?
O4 C9 C10 F11 -36.3(4) . . . . ?
C8 C9 C10 F11 149.0(3) . . . . ?
O4 C9 C10 F10 -158.6(3) . . . . ?
C8 C9 C10 F10 26.7(4) . . . . ?
O4 C9 C10 F12 81.4(3) . . . . ?
C8 C9 C10 F12 -93.3(3) . . . . ?
Ho1 O5 C12 C13 16.0(4) . . . . ?
Ho1 O5 C12 C11 -167.4(2) . . . . ?
F13 C11 C12 O5 47.3(4) . . . . ?
F15 C11 C12 O5 -73.0(4) . . . . ?
F14 C11 C12 O5 168.1(3) . . . . ?
F13 C11 C12 C13 -135.7(3) . . . . ?
F15 C11 C12 C13 104.0(4) . . . . ?
F14 C11 C12 C13 -15.0(4) . . . . ?
O5 C12 C13 C14 -1.2(5) . . . . ?
C11 C12 C13 C14 -177.7(3) . . . . ?
Ho1 O6 C14 C13 -11.3(5) . . . . ?
Ho1 O6 C14 C15 168.14(19) . . . . ?
C12 C13 C14 O6 -1.1(5) . . . . ?
C12 C13 C14 C15 179.5(3) . . . . ?
O6 C14 C15 F18 -67.6(4) . . . . ?
C13 C14 C15 F18 112.0(3) . . . . ?
O6 C14 C15 F17 50.8(4) . . . . ?
C13 C14 C15 F17 -129.7(3) . . . . ?
O6 C14 C15 F16 171.0(3) . . . . ?
C13 C14 C15 F16 -9.5(4) . . . . ?
C19 N1 C16 C17 0.9(4) . . . . ?
O7 N1 C16 C17 -180.0(2) . . . . ?
C18 N2 C17 C16 -1.0(5) . . . . ?
N1 C16 C17 N2 0.3(5) . . . . ?
C17 N2 C18 C19 0.4(5) . . . . ?
C16 N1 C19 C18 -1.4(4) . . . . ?
O7 N1 C19 C18 179.5(2) . . . . ?
N2 C18 C19 N1 0.7(5) . . . . ?

_refine_diff_density_max         1.575
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1901121'
loop_
_audit_author_name
_audit_author_address
'Juan Wang'
;NANKAI University
China
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H11 F18 N2 O8 Tb'
_chemical_formula_sum            'C25 H11 F18 N2 O8 Tb'
_chemical_formula_weight         968.28

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'
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                   24.768(8)
_cell_length_b                   15.634(4)
_cell_length_c                   19.349(6)
_cell_angle_alpha                90
_cell_angle_beta                 123.945(5)
_cell_angle_gamma                90
_cell_volume                     6216(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    113
_cell_measurement_reflns_used    12101
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      27.9

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_F_000             3728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.435
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31818
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.637
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5489
_reflns_number_gt                5359
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+450.0000P] 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         5489
_refine_ls_number_parameters     487
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2169
_refine_ls_wR_factor_gt          0.2162
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.05391(3) 0.78711(4) 0.10114(3) 0.0278(2) Uani 1 1 d . . . . .
O2 O 0.0682(4) 0.6711(7) 0.1890(5) 0.046(2) Uani 1 1 d . . . . .
O1 O -0.0299(4) 0.6854(5) 0.0197(5) 0.0332(19) Uani 1 1 d . . . . .
O3 O 0.0797(4) 0.7192(5) 0.0151(5) 0.0304(18) Uani 1 1 d . . . . .
O6 O 0.1027(4) 0.8864(6) 0.2120(5) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.1109(4) 0.8875(5) 0.0725(5) 0.0327(19) Uani 1 1 d . . . . .
O4 O 0.1669(4) 0.7498(6) 0.1859(5) 0.0331(19) Uani 1 1 d . . . . .
C8 C 0.1951(6) 0.7085(9) 0.0919(8) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.2299 0.6967 0.0875 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1317(6) 0.7009(8) 0.0221(8) 0.036(3) Uani 1 1 d . . . . .
F11 F 0.2966(5) 0.6734(7) 0.2922(6) 0.072(3) Uani 1 1 d . . . . .
F3 F -0.0979(6) 0.4836(6) -0.0432(8) 0.120(6) Uani 1 1 d . . . . .
C9 C 0.2071(6) 0.7338(8) 0.1688(8) 0.033(3) Uani 1 1 d . . . . .
F9 F 0.1689(6) 0.6178(10) -0.0464(7) 0.115(6) Uani 1 1 d . . . . .
C1 C -0.0972(9) 0.5695(12) -0.0469(15) 0.090(8) Uani 1 1 d . . . . .
F7 F 0.1293(6) 0.7397(9) -0.0982(6) 0.089(4) Uani 1 1 d . . . . .
F6 F 0.1454(8) 0.5351(13) 0.2797(12) 0.170(8) Uani 1 1 d . U . . .
C10 C 0.2780(7) 0.7397(8) 0.2434(9) 0.042(3) Uani 1 1 d . . . . .
C6 C 0.1251(7) 0.6727(11) -0.0597(9) 0.051(4) Uani 1 1 d . . . . .
F10 F 0.3192(5) 0.7493(11) 0.2217(6) 0.102(5) Uani 1 1 d . . . . .
C3 C -0.0019(9) 0.5608(12) 0.1006(12) 0.090(8) Uani 1 1 d . . . . .
H3 H -0.0110 0.5027 0.0977 0.108 Uiso 1 1 calc R U . . .
C4 C 0.0476(8) 0.5941(12) 0.1751(10) 0.064(5) Uani 1 1 d . . . . .
C2 C -0.0379(7) 0.6088(9) 0.0311(9) 0.052(4) Uani 1 1 d . . . . .
F2 F -0.1519(5) 0.5969(8) -0.0562(9) 0.112(5) Uani 1 1 d . . . . .
F8 F 0.0665(5) 0.6388(6) -0.1138(5) 0.057(2) Uani 1 1 d . . . . .
F5 F 0.0811(10) 0.5710(12) 0.3125(9) 0.153(7) Uani 1 1 d . U . . .
C14 C 0.1475(7) 0.9386(11) 0.2372(9) 0.050(4) Uani 1 1 d . . . . .
C15 C 0.1732(8) 0.9759(12) 0.3244(11) 0.063(4) Uani 1 1 d . U . . .
F1 F -0.1000(6) 0.5886(7) -0.1160(6) 0.096(5) Uani 1 1 d . . . . .
C12 C 0.1560(7) 0.9390(9) 0.1187(9) 0.044(3) Uani 1 1 d . . . . .
C13 C 0.1758(7) 0.9686(9) 0.1995(10) 0.052(4) Uani 1 1 d . . . . .
H13 H 0.2087 1.0092 0.2265 0.063 Uiso 1 1 calc R U . . .
F4 F 0.0628(7) 0.4554(9) 0.2380(9) 0.134(7) Uani 1 1 d . . . . .
F13 F 0.1501(7) 0.9947(11) -0.0008(8) 0.117(6) Uani 1 1 d . . . . .
C11 C 0.1917(10) 0.9719(13) 0.0806(16) 0.078(6) Uani 1 1 d . . . . .
C5 C 0.0839(11) 0.5384(18) 0.2511(15) 0.113(11) Uani 1 1 d . . . . .
F15 F 0.2337(9) 0.9099(8) 0.0901(14) 0.150(8) Uani 1 1 d . . . . .
F12 F 0.2877(5) 0.8063(7) 0.2899(8) 0.100(5) Uani 1 1 d . . . . .
F14 F 0.2274(5) 1.0404(7) 0.1167(8) 0.087(4) Uani 1 1 d . . . . .
F16 F 0.1771(11) 1.0585(12) 0.3248(12) 0.156(7) Uani 1 1 d . U . . .
F17 F 0.2207(7) 0.9361(13) 0.3821(7) 0.134(7) Uani 1 1 d . . . . .
F18 F 0.1291(6) 0.9676(12) 0.3464(8) 0.121(6) Uani 1 1 d . . . . .
O8 O -0.0238(4) 0.8270(6) 0.1276(5) 0.0336(19) Uani 1 1 d . . . . .
N2 N -0.0858(5) 0.8037(6) 0.0908(6) 0.024(2) Uani 1 1 d . . . . .
C21 C -0.1291(6) 0.8104(10) 0.0095(8) 0.044(3) Uani 1 1 d . . . . .
H21 H -0.1156 0.8301 -0.0240 0.053 Uiso 1 1 calc R U . . .
C23 C -0.2151(6) 0.7601(8) 0.0189(8) 0.031(3) Uani 1 1 d . . . . .
C22 C -0.1928(6) 0.7891(10) -0.0266(9) 0.046(4) Uani 1 1 d . . . . .
H22 H -0.2217 0.7948 -0.0840 0.055 Uiso 1 1 calc R U . . .
C25 C -0.1048(8) 0.7735(12) 0.1391(9) 0.055(4) Uani 1 1 d . . . . .
H25 H -0.0747 0.7670 0.1961 0.066 Uiso 1 1 calc R U . . .
C24 C -0.1681(7) 0.7525(15) 0.1041(9) 0.070(6) Uani 1 1 d . . . . .
H24 H -0.1807 0.7323 0.1383 0.084 Uiso 1 1 calc R U . . .
O7 O -0.0227(4) 0.8683(5) -0.0178(5) 0.0287(17) Uani 1 1 d . . . . .
N1 N -0.0189(4) 0.8720(7) -0.0837(5) 0.026(2) Uani 1 1 d . . . . .
C16 C -0.0331(5) 0.8041(6) -0.1316(7) 0.024(2) Uani 1 1 d . . . . .
H16 H -0.0477 0.7543 -0.1207 0.029 Uiso 1 1 calc R U . . .
C20 C -0.0010(5) 0.9490(7) -0.1022(6) 0.021(2) Uani 1 1 d . . . . .
H20 H 0.0063 0.9977 -0.0705 0.025 Uiso 1 1 calc R U . . .
C18 C -0.0047(5) 0.8794(7) -0.2156(6) 0.024(2) Uani 1 1 d . . . . .
C19 C 0.0053(5) 0.9513(6) -0.1678(7) 0.021(2) Uani 1 1 d . . . . .
H19 H 0.0167 1.0025 -0.1808 0.026 Uiso 1 1 calc R U . . .
C17 C -0.0265(6) 0.8070(7) -0.1980(7) 0.025(2) Uani 1 1 d . . . . .
H17 H -0.0369 0.7589 -0.2314 0.030 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O8 2.336(8) . ?
Tb1 O3 2.345(8) . ?
Tb1 O6 2.362(8) . ?
Tb1 O7 2.373(8) . ?
Tb1 O2 2.374(9) . ?
Tb1 O5 2.374(8) . ?
Tb1 O1 2.380(8) . ?
Tb1 O4 2.394(8) . ?
O2 C4 1.28(2) . ?
O1 C2 1.254(16) . ?
O3 C7 1.250(15) . ?
O6 C14 1.235(18) . ?
O5 C12 1.257(16) . ?
O4 C9 1.238(15) . ?
C8 C7 1.392(18) . ?
C8 C9 1.402(18) . ?
C7 C6 1.560(18) . ?
F11 C10 1.301(17) . ?
F3 C1 1.35(2) . ?
C9 C10 1.532(18) . ?
F9 C6 1.292(17) . ?
C1 F1 1.33(3) . ?
C1 F2 1.34(3) . ?
C1 C2 1.53(2) . ?
F7 C6 1.32(2) . ?
F6 C5 1.30(3) . ?
C10 F12 1.308(17) . ?
C10 F10 1.309(18) . ?
C6 F8 1.336(18) . ?
C3 C2 1.35(2) . ?
C3 C4 1.37(2) . ?
C4 C5 1.50(2) . ?
F5 C5 1.33(4) . ?
C14 C13 1.35(2) . ?
C14 C15 1.55(2) . ?
C15 F17 1.25(2) . ?
C15 F16 1.30(2) . ?
C15 F18 1.38(2) . ?
C12 C13 1.43(2) . ?
C12 C11 1.52(2) . ?
F4 C5 1.37(3) . ?
F13 C11 1.36(3) . ?
C11 F14 1.31(2) . ?
C11 F15 1.36(2) . ?
O8 N2 1.334(12) . ?
N2 C21 1.324(16) . ?
N2 C25 1.344(16) . ?
C21 C22 1.364(18) . ?
C23 C22 1.352(18) . ?
C23 C24 1.394(19) . ?
C23 C23 1.49(2) 7_465 ?
C25 C24 1.36(2) . ?
O7 N1 1.331(11) . ?
N1 C16 1.321(14) . ?
N1 C20 1.396(14) . ?
C16 C17 1.385(16) . ?
C20 C19 1.364(14) . ?
C18 C17 1.376(15) . ?
C18 C19 1.387(15) . ?
C18 C18 1.473(19) 2_554 ?

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 Tb1 O3 149.5(3) . . ?
O8 Tb1 O6 72.1(3) . . ?
O3 Tb1 O6 137.6(3) . . ?
O8 Tb1 O7 76.1(3) . . ?
O3 Tb1 O7 86.6(3) . . ?
O6 Tb1 O7 104.8(3) . . ?
O8 Tb1 O2 81.9(3) . . ?
O3 Tb1 O2 99.9(3) . . ?
O6 Tb1 O2 93.2(3) . . ?
O7 Tb1 O2 145.3(3) . . ?
O8 Tb1 O5 123.0(3) . . ?
O3 Tb1 O5 72.6(3) . . ?
O6 Tb1 O5 73.0(3) . . ?
O7 Tb1 O5 71.2(3) . . ?
O2 Tb1 O5 143.3(3) . . ?
O8 Tb1 O1 78.6(3) . . ?
O3 Tb1 O1 73.2(3) . . ?
O6 Tb1 O1 148.8(3) . . ?
O7 Tb1 O1 77.6(3) . . ?
O2 Tb1 O1 71.9(3) . . ?
O5 Tb1 O1 134.4(3) . . ?
O8 Tb1 O4 134.9(3) . . ?
O3 Tb1 O4 72.5(3) . . ?
O6 Tb1 O4 74.2(3) . . ?
O7 Tb1 O4 142.2(3) . . ?
O2 Tb1 O4 71.0(3) . . ?
O5 Tb1 O4 72.6(3) . . ?
O1 Tb1 O4 123.0(3) . . ?
C4 O2 Tb1 133.4(9) . . ?
C2 O1 Tb1 133.4(9) . . ?
C7 O3 Tb1 134.4(8) . . ?
C14 O6 Tb1 133.2(9) . . ?
C12 O5 Tb1 131.8(9) . . ?
C9 O4 Tb1 132.3(8) . . ?
C7 C8 C9 120.6(12) . . ?
O3 C7 C8 128.4(11) . . ?
O3 C7 C6 115.9(11) . . ?
C8 C7 C6 115.5(11) . . ?
O4 C9 C8 128.0(12) . . ?
O4 C9 C10 114.0(11) . . ?
C8 C9 C10 117.9(11) . . ?
F1 C1 F2 108.2(15) . . ?
F1 C1 F3 106(2) . . ?
F2 C1 F3 106.5(17) . . ?
F1 C1 C2 112.6(15) . . ?
F2 C1 C2 110(2) . . ?
F3 C1 C2 112.5(14) . . ?
F11 C10 F12 106.3(13) . . ?
F11 C10 F10 107.5(13) . . ?
F12 C10 F10 104.6(14) . . ?
F11 C10 C9 113.0(11) . . ?
F12 C10 C9 111.7(11) . . ?
F10 C10 C9 113.2(12) . . ?
F9 C6 F7 108.4(15) . . ?
F9 C6 F8 108.5(14) . . ?
F7 C6 F8 105.4(12) . . ?
F9 C6 C7 112.6(12) . . ?
F7 C6 C7 110.6(13) . . ?
F8 C6 C7 111.1(12) . . ?
C2 C3 C4 122.7(16) . . ?
O2 C4 C3 126.7(14) . . ?
O2 C4 C5 113.0(16) . . ?
C3 C4 C5 120.3(17) . . ?
O1 C2 C3 128.6(14) . . ?
O1 C2 C1 111.7(12) . . ?
C3 C2 C1 119.7(14) . . ?
O6 C14 C13 129.7(13) . . ?
O6 C14 C15 114.4(14) . . ?
C13 C14 C15 115.9(14) . . ?
F17 C15 F16 117.5(18) . . ?
F17 C15 F18 101.0(18) . . ?
F16 C15 F18 99.3(17) . . ?
F17 C15 C14 113.4(14) . . ?
F16 C15 C14 111.5(18) . . ?
F18 C15 C14 112.7(13) . . ?
O5 C12 C13 127.5(13) . . ?
O5 C12 C11 113.6(14) . . ?
C13 C12 C11 118.9(14) . . ?
C14 C13 C12 121.1(13) . . ?
F14 C11 F15 105.8(16) . . ?
F14 C11 F13 104.6(17) . . ?
F15 C11 F13 112(2) . . ?
F14 C11 C12 114.7(18) . . ?
F15 C11 C12 107.6(17) . . ?
F13 C11 C12 112.3(15) . . ?
F6 C5 F5 106(2) . . ?
F6 C5 F4 106(3) . . ?
F5 C5 F4 109(2) . . ?
F6 C5 C4 111.0(19) . . ?
F5 C5 C4 111(3) . . ?
F4 C5 C4 114.3(18) . . ?
N2 O8 Tb1 130.8(6) . . ?
C21 N2 O8 122.6(9) . . ?
C21 N2 C25 119.3(11) . . ?
O8 N2 C25 118.1(10) . . ?
N2 C21 C22 121.7(12) . . ?
C22 C23 C24 115.1(12) . . ?
C22 C23 C23 122.5(14) . 7_465 ?
C24 C23 C23 122.4(13) . 7_465 ?
C23 C22 C21 121.7(13) . . ?
N2 C25 C24 119.6(13) . . ?
C25 C24 C23 122.5(13) . . ?
N1 O7 Tb1 120.4(6) . . ?
C16 N1 O7 120.2(9) . . ?
C16 N1 C20 120.7(9) . . ?
O7 N1 C20 119.1(9) . . ?
N1 C16 C17 120.1(9) . . ?
C19 C20 N1 118.6(9) . . ?
C17 C18 C19 116.7(9) . . ?
C17 C18 C18 120.4(7) . 2_554 ?
C19 C18 C18 122.9(7) . 2_554 ?
C20 C19 C18 121.9(10) . . ?
C18 C17 C16 121.5(10) . . ?

_refine_diff_density_max         2.115
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.166

####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1901120'
loop_
_audit_author_name
_audit_author_address
'Wang Juan '
;Department of Chemistry Nankai University
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H11 Dy F18 N2 O8'
_chemical_formula_sum            'C25 H11 Dy F18 N2 O8'
_chemical_formula_weight         971.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   24.222(6)
_cell_length_b                   16.502(7)
_cell_length_c                   19.343(8)
_cell_angle_alpha                90
_cell_angle_beta                 122.37(2)
_cell_angle_gamma                90
_cell_volume                     6530(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    133.15
_cell_measurement_reflns_used    9116
_cell_measurement_theta_min      2.4638
_cell_measurement_theta_max      27.8824

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_F_000             3736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.440
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27222
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.323
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             5764
_reflns_number_gt                4240
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1092P)²+26.2655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5764
_refine_ls_number_parameters     573
_refine_ls_number_restraints     532
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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 0.79832(2) 0.04763(2) 0.09965(2) 0.03918(6) Uani 1 1 d . U . . .
F1 F 0.9213(3) 0.2736(4) 0.3145(3) 0.233(2) Uani 1 1 d . U . . .
F2 F 0.8596(2) 0.2634(3) 0.3438(2) 0.1615(9) Uani 1 1 d . U . . .
F3 F 0.9240(4) 0.1748(3) 0.3677(3) 0.270(2) Uani 1 1 d . U . . .
F4 F 0.6172(2) 0.2630(3) 0.1031(3) 0.1691(11) Uani 1 1 d . U . . .
F5 F 0.5917(2) 0.1431(4) 0.0766(4) 0.2180(14) Uani 1 1 d . U . . .
F6 F 0.5848(2) 0.2194(4) -0.0007(3) 0.1890(19) Uani 1 1 d . U . . .
F7 F 0.7452(3) 0.0323(3) 0.2821(2) 0.1923(15) Uani 1 1 d . U . . .
F8 F 0.7519(3) -0.0892(3) 0.2843(2) 0.1569(16) Uani 1 1 d . U . . .
F9 F 0.6526(2) -0.0368(5) 0.2166(2) 0.187(3) Uani 1 1 d . U . . .
F10 F 0.5888(2) -0.1200(3) -0.1056(2) 0.1479(10) Uani 1 1 d . U . . .
F11 F 0.54720(19) -0.1454(3) -0.0491(2) 0.1609(9) Uani 1 1 d . U . . .
F12 F 0.5301(2) -0.0330(3) -0.1016(3) 0.1386(17) Uani 1 1 d . U . . .
F13 F 0.9716(3) -0.1645(3) 0.3072(2) 0.1546(15) Uani 1 1 d . U . . .
F14 F 0.8682(3) -0.1857(4) 0.2653(2) 0.2477(18) Uani 1 1 d . U . . .
F15 F 0.9145(3) -0.2632(2) 0.2317(2) 0.169(2) Uani 1 1 d . U . . .
F16 F 0.8010(2) -0.2388(2) -0.0452(2) 0.1526(18) Uani 1 1 d . . . . .
F17 F 0.8426(2) -0.1335(3) -0.0612(2) 0.1989(12) Uani 1 1 d . U . . .
F18 F 0.7340(3) -0.1405(3) -0.1127(2) 0.1446(15) Uani 1 1 d . U . . .
O1 O 0.90258(12) 0.09326(19) 0.12651(15) 0.0484(8) Uani 1 1 d . . . . .
O2 O 0.85184(13) 0.1422(2) 0.20594(15) 0.0562(6) Uani 1 1 d . U . . .
O3 O 0.70478(13) 0.1333(2) 0.06873(16) 0.0603(7) Uani 1 1 d . U . . .
O4 O 0.76802(14) 0.0035(2) 0.18056(15) 0.0607(7) Uani 1 1 d . U . . .
O5 O 0.69112(13) -0.0289(2) 0.01449(16) 0.0546(6) Uani 1 1 d . U . . .
O6 O 0.87445(16) -0.06015(19) 0.18559(17) 0.0587(9) Uani 1 1 d . U . . .
O7 O 0.80771(15) -0.04604(17) 0.02196(17) 0.0534(9) Uani 1 1 d . . . . .
O8 O 0.75557(11) 0.12613(19) -0.01599(14) 0.0458(8) Uani 1 1 d . . . . .
N1 N 0.92908(14) 0.0659(2) 0.09070(18) 0.0404(8) Uani 1 1 d . U . . .
C1 C 0.8933(2) 0.0804(3) 0.0127(3) 0.0607(8) Uani 1 1 d . U . . .
H1 H 0.8527 0.1055 -0.0131 0.073 Uiso 1 1 calc R U . . .
C2 C 0.9191(2) 0.0576(3) -0.0219(2) 0.0622(8) Uani 1 1 d . U . . .
H2 H 0.8975 0.0672 -0.0779 0.075 Uiso 1 1 calc R U . . .
C3 C 0.98485(17) 0.0139(3) 0.0188(2) 0.0470(9) Uani 1 1 d . U . . .
C4 C 1.01885(19) 0.0035(3) 0.1044(2) 0.0631(8) Uani 1 1 d . U . . .
H4 H 1.0599 -0.0206 0.1340 0.076 Uiso 1 1 calc DR U . . .
C5 C 0.9916(2) 0.0274(3) 0.1358(3) 0.0610(7) Uani 1 1 d . U . . .
H5 H 1.0115 0.0210 0.1920 0.073 Uiso 1 1 calc R U . . .
C6 C 0.8857(3) 0.2236(4) 0.3155(3) 0.0805(7) Uani 1 1 d . U . . .
C7 C 0.8271(2) 0.1858(3) 0.2301(2) 0.0662(7) Uani 1 1 d . U . . .
C8 C 0.7558(2) 0.2055(4) 0.1902(3) 0.0743(13) Uani 1 1 d . U . . .
H8 H 0.7455 0.2411 0.2190 0.089 Uiso 1 1 calc R U . . .
C9 C 0.7012(2) 0.1766(4) 0.1135(3) 0.0688(12) Uani 1 1 d . U . . .
C10 C 0.6252(3) 0.1993(5) 0.0758(4) 0.0984(7) Uani 1 1 d . U . . .
C11 C 0.7141(3) -0.0279(4) 0.2362(3) 0.0873(4) Uani 1 1 d . U . . .
C12 C 0.7128(2) -0.0251(4) 0.1633(3) 0.0651(7) Uani 1 1 d . U . . .
C13 C 0.6517(3) -0.0557(3) 0.0887(3) 0.0703(9) Uani 1 1 d . U . . .
H13 H 0.6171 -0.0742 0.0924 0.084 Uiso 1 1 calc R U . . .
C14 C 0.6477(2) -0.0561(3) 0.0214(3) 0.0612(7) Uani 1 1 d . U . . .
C15 C 0.5778(3) -0.0892(4) -0.0583(3) 0.0764(5) Uani 1 1 d . U . . .
C16 C 0.9086(4) -0.1885(4) 0.2455(4) 0.1032(5) Uani 1 1 d . U . . .
C17 C 0.8753(3) -0.1338(3) 0.1715(3) 0.0785(12) Uani 1 1 d . U . . .
C18 C 0.8483(3) -0.1670(4) 0.0973(3) 0.0835(12) Uani 1 1 d . U . . .
H18 H 0.8483 -0.2231 0.0922 0.100 Uiso 1 1 calc R U . . .
C19 C 0.8207(3) -0.1196(3) 0.0287(3) 0.0764(10) Uani 1 1 d . U . . .
C20 C 0.8005(3) -0.1598(4) -0.0472(3) 0.0944(7) Uani 1 1 d . U . . .
N2 N 0.6860(3) 0.1187(3) -0.0832(3) 0.0303(17) Uani 0.5 1 d . . P . .
C21 C 0.6574(3) 0.0698(4) -0.1305(5) 0.0491(16) Uani 0.5 1 d D U P . .
C22 C 0.5774(4) 0.0658(4) -0.1955(4) 0.0485(16) Uani 0.5 1 d D U P . .
C23 C 0.5346(3) 0.1348(6) -0.2173(4) 0.0435(14) Uani 0.5 1 d D U P . .
C24 C 0.5747(3) 0.2029(4) -0.1646(5) 0.0448(15) Uani 0.5 1 d D U P . .
C25 C 0.6500(4) 0.1946(6) -0.0970(5) 0.0574(16) Uani 0.5 1 d . U P . .
C21A C 0.3506(2) 0.0589(3) -0.3697(4) 0.0348(16) Uani 0.5 1 d D U P . .
C22A C 0.4167(3) 0.0674(3) -0.3019(4) 0.0378(14) Uani 0.5 1 d D U P . .
C23A C 0.4584(2) 0.1365(5) -0.2844(4) 0.0347(13) Uani 0.5 1 d D U P . .
C24A C 0.4234(3) 0.2027(3) -0.3325(4) 0.0372(14) Uani 0.5 1 d D U P . .
C25A C 0.3518(3) 0.2028(3) -0.4001(4) 0.0336(15) Uani 0.5 1 d D U P . .
N2A N 0.3157(2) 0.1403(4) -0.4180(3) 0.0247(15) Uani 0.5 1 d . U P . .
H24A H 0.441(3) 0.257(4) -0.327(4) 0.034(4) Uiso 0.5 1 d . U P . .
H21 H 0.701(3) 0.024(6) -0.106(4) 0.055(4) Uiso 0.5 1 d . U P . .
H22 H 0.5552(13) 0.0216(5) -0.2290(9) 0.049(4) Uiso 0.5 1 d D U P . .
H25 H 0.690(3) 0.222(5) -0.044(4) 0.046(4) Uiso 0.5 1 d . U P . .
H24 H 0.5519(4) 0.2516(3) -0.176(2) 0.039(4) Uiso 0.5 1 d D U P . .
H22A H 0.4415(7) 0.0225(4) -0.2725(8) 0.045(4) Uiso 0.5 1 d D U P . .
H21A H 0.3203(3) 0.0170(3) -0.387(2) 0.043(6) Uiso 0.5 1 d D U P . .
H25A H 0.3324(9) 0.2520(3) -0.4249(8) 0.031(6) Uiso 0.5 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O4 2.179(3) . ?
Dy1 O7 2.250(3) . ?
Dy1 O8 2.296(3) . ?
Dy1 O2 2.343(3) . ?
Dy1 O1 2.410(3) . ?
Dy1 O3 2.458(3) . ?
Dy1 O6 2.458(3) . ?
Dy1 O5 2.544(3) . ?
F1 C6 1.200(8) . ?
F2 C6 1.226(8) . ?
F3 C6 1.235(7) . ?
F4 C10 1.238(8) . ?
F5 C10 1.237(9) . ?
F6 C10 1.307(7) . ?
F7 C11 1.274(8) . ?
F8 C11 1.348(8) . ?
F9 C11 1.335(8) . ?
F10 C15 1.194(8) . ?
F11 C15 1.258(8) . ?
F12 C15 1.364(7) . ?
F13 C16 1.399(8) . ?
F14 C16 1.228(11) . ?
F15 C16 1.284(8) . ?
F16 C20 1.304(7) . ?
F17 C20 1.264(9) . ?
F18 C20 1.455(7) . ?
O1 N1 1.254(5) . ?
O2 C7 1.181(6) . ?
O3 C9 1.161(6) . ?
O4 C12 1.282(6) . ?
O5 C14 1.215(7) . ?
O6 C17 1.248(6) . ?
O7 C19 1.243(6) . ?
O8 N2 1.483(5) . ?
O8 N2A 1.519(5) 2_654 ?
N1 C1 1.299(5) . ?
N1 C5 1.428(5) . ?
C1 C2 1.194(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.528(6) . ?
C2 H2 0.9300 . ?
C3 C3 1.360(9) 5_755 ?
C3 C4 1.410(5) . ?
C4 C5 1.180(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.620(6) . ?
C7 C8 1.502(7) . ?
C8 C9 1.442(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.619(8) . ?
C11 C12 1.396(8) . ?
C12 C13 1.496(6) . ?
C13 C14 1.253(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.657(6) . ?
C16 C17 1.509(8) . ?
C17 C18 1.335(7) . ?
C18 C19 1.369(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.437(8) . ?
N2 N2A 0.362(8) 2_654 ?
N2 C21 1.136(8) . ?
N2 C21A 1.314(7) 2_654 ?
N2 C25 1.467(12) . ?
N2 C25A 1.598(8) 2_654 ?
C21 C21A 0.267(11) 2_654 ?
C21 N2A 1.416(9) 2_654 ?
C21 C22A 1.556(8) 2_654 ?
C21 C22 1.654(10) . ?
C21 H21 1.17(9) . ?
C22 C22A 0.178(16) 2_654 ?
C22 C23A 1.379(11) 2_654 ?
C22 C23 1.442(11) . ?
C22 C21A 1.513(8) 2_654 ?
C22 H22 0.932(9) . ?
C23 C23A 0.157(11) 2_654 ?
C23 C23 1.462(10) 2_654 ?
C23 C24A 1.472(10) 2_654 ?
C23 C24 1.479(10) . ?
C23 C22A 1.516(10) 2_654 ?
C23 C23A 1.589(6) . ?
C24 C24A 0.087(15) 2_654 ?
C24 C23A 1.404(10) 2_654 ?
C24 C25A 1.532(8) 2_654 ?
C24 C25 1.581(10) . ?
C24 H24 0.932(7) . ?
C25 C25A 0.144(12) 2_654 ?
C25 N2A 1.148(11) 2_654 ?
C25 C24A 1.563(9) 2_654 ?
C25 H25 1.06(7) . ?
C21A C21 0.267(11) 2_654 ?
C21A N2 1.314(7) 2_654 ?
C21A C22A 1.433(7) . ?
C21A C22 1.513(8) 2_654 ?
C21A N2A 1.596(7) . ?
C21A H21A 0.930(5) . ?
C22A C22 0.178(16) 2_654 ?
C22A C23A 1.439(10) . ?
C22A C23 1.516(10) 2_654 ?
C22A C21 1.556(8) 2_654 ?
C22A H22A 0.931(7) . ?
C23A C23 0.157(11) 2_654 ?
C23A C22 1.379(11) 2_654 ?
C23A C24A 1.390(9) . ?
C23A C24 1.404(10) 2_654 ?
C23A C23A 1.720(9) 2_654 ?
C24A C24 0.087(15) 2_654 ?
C24A C23 1.472(10) 2_654 ?
C24A C25A 1.513(8) . ?
C24A C25 1.563(9) 2_654 ?
C24A H24A 0.96(7) . ?
C25A C25 0.143(12) 2_654 ?
C25A N2A 1.273(8) . ?
C25A C24 1.532(8) 2_654 ?
C25A N2 1.598(8) 2_654 ?
C25A H25A 0.932(7) . ?
N2A N2 0.362(8) 2_654 ?
N2A C25 1.148(11) 2_654 ?
N2A C21 1.416(9) 2_654 ?
N2A O8 1.519(5) 2_654 ?

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 116.32(13) . . ?
O4 Dy1 O8 137.59(11) . . ?
O7 Dy1 O8 83.75(11) . . ?
O4 Dy1 O2 80.39(12) . . ?
O7 Dy1 O2 146.85(11) . . ?
O8 Dy1 O2 103.18(11) . . ?
O4 Dy1 O1 131.80(9) . . ?
O7 Dy1 O1 83.67(11) . . ?
O8 Dy1 O1 84.71(9) . . ?
O2 Dy1 O1 65.11(11) . . ?
O4 Dy1 O3 75.28(12) . . ?
O7 Dy1 O3 129.96(10) . . ?
O8 Dy1 O3 64.03(11) . . ?
O2 Dy1 O3 80.50(10) . . ?
O1 Dy1 O3 126.56(11) . . ?
O4 Dy1 O6 72.05(13) . . ?
O7 Dy1 O6 69.35(11) . . ?
O8 Dy1 O6 148.27(12) . . ?
O2 Dy1 O6 91.51(10) . . ?
O1 Dy1 O6 76.13(12) . . ?
O3 Dy1 O6 147.22(12) . . ?
O4 Dy1 O5 71.31(10) . . ?
O7 Dy1 O5 70.11(12) . . ?
O8 Dy1 O5 82.97(10) . . ?
O2 Dy1 O5 142.39(11) . . ?
O1 Dy1 O5 152.03(10) . . ?
O3 Dy1 O5 68.87(11) . . ?
O6 Dy1 O5 102.41(11) . . ?
N1 O1 Dy1 123.7(2) . . ?
C7 O2 Dy1 126.4(3) . . ?
C9 O3 Dy1 126.9(3) . . ?
C12 O4 Dy1 129.9(3) . . ?
C14 O5 Dy1 139.1(3) . . ?
C17 O6 Dy1 130.6(3) . . ?
C19 O7 Dy1 135.3(3) . . ?
N2 O8 N2A 13.8(3) . 2_654 ?
N2 O8 Dy1 121.0(3) . . ?
N2A O8 Dy1 128.5(3) 2_654 . ?
O1 N1 C1 110.8(3) . . ?
O1 N1 C5 120.7(3) . . ?
C1 N1 C5 128.4(4) . . ?
C2 C1 N1 111.7(4) . . ?
C2 C1 H1 124.2 . . ?
N1 C1 H1 124.2 . . ?
C1 C2 C3 125.0(4) . . ?
C1 C2 H2 117.5 . . ?
C3 C2 H2 117.5 . . ?
C3 C3 C4 116.3(4) 5_755 . ?
C3 C3 C2 126.6(4) 5_755 . ?
C4 C3 C2 117.1(4) . . ?
C5 C4 C3 115.3(4) . . ?
C5 C4 H4 122.3 . . ?
C3 C4 H4 122.3 . . ?
C4 C5 N1 122.4(4) . . ?
C4 C5 H5 118.8 . . ?
N1 C5 H5 118.8 . . ?
F1 C6 F2 100.7(6) . . ?
F1 C6 F3 103.3(6) . . ?
F2 C6 F3 109.0(6) . . ?
F1 C6 C7 119.6(5) . . ?
F2 C6 C7 106.3(5) . . ?
F3 C6 C7 116.5(5) . . ?
O2 C7 C8 128.1(4) . . ?
O2 C7 C6 106.5(4) . . ?
C8 C7 C6 125.4(5) . . ?
C9 C8 C7 128.7(5) . . ?
C9 C8 H8 115.7 . . ?
C7 C8 H8 115.7 . . ?
O3 C9 C8 125.3(5) . . ?
O3 C9 C10 109.1(4) . . ?
C8 C9 C10 125.6(5) . . ?
F5 C10 F4 112.3(7) . . ?
F5 C10 F6 96.0(5) . . ?
F4 C10 F6 94.2(6) . . ?
F5 C10 C9 114.5(6) . . ?
F4 C10 C9 113.9(5) . . ?
F6 C10 C9 123.4(6) . . ?
F7 C11 F9 115.9(7) . . ?
F7 C11 F8 100.1(4) . . ?
F9 C11 F8 110.9(6) . . ?
F7 C11 C12 111.3(6) . . ?
F9 C11 C12 107.4(4) . . ?
F8 C11 C12 111.1(6) . . ?
O4 C12 C11 107.0(4) . . ?
O4 C12 C13 137.0(5) . . ?
C11 C12 C13 116.0(5) . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O5 C14 C13 121.4(4) . . ?
O5 C14 C15 122.2(5) . . ?
C13 C14 C15 116.2(5) . . ?
F10 C15 F11 100.7(6) . . ?
F10 C15 F12 106.4(5) . . ?
F11 C15 F12 102.6(5) . . ?
F10 C15 C14 108.5(5) . . ?
F11 C15 C14 119.9(5) . . ?
F12 C15 C14 117.1(5) . . ?
F14 C16 F15 107.3(7) . . ?
F14 C16 F13 114.2(6) . . ?
F15 C16 F13 104.9(6) . . ?
F14 C16 C17 99.3(6) . . ?
F15 C16 C17 116.1(5) . . ?
F13 C16 C17 115.1(6) . . ?
O6 C17 C18 125.3(5) . . ?
O6 C17 C16 116.0(4) . . ?
C18 C17 C16 118.6(5) . . ?
C17 C18 C19 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
O7 C19 C18 128.7(5) . . ?
O7 C19 C20 114.6(4) . . ?
C18 C19 C20 116.7(5) . . ?
F17 C20 F16 110.7(6) . . ?
F17 C20 C19 100.8(5) . . ?
F16 C20 C19 116.0(5) . . ?
F17 C20 F18 112.4(5) . . ?
F16 C20 F18 103.5(5) . . ?
C19 C20 F18 113.7(6) . . ?
N2A N2 C21 135.3(13) 2_654 . ?
N2A N2 C21A 136.6(12) 2_654 2_654 ?
C21 N2 C21A 9.3(7) . 2_654 ?
N2A N2 C25 24.6(12) 2_654 . ?
C21 N2 C25 114.4(6) . . ?
C21A N2 C25 113.6(5) 2_654 . ?
N2A N2 O8 88.8(11) 2_654 . ?
C21 N2 O8 133.0(6) . . ?
C21A N2 O8 134.4(5) 2_654 . ?
C25 N2 O8 112.0(5) . . ?
N2A N2 C25A 23.4(12) 2_654 2_654 ?
C21 N2 C25A 114.7(5) . 2_654 ?
C21A N2 C25A 114.2(4) 2_654 2_654 ?
C25 N2 C25A 2.2(6) . 2_654 ?
O8 N2 C25A 111.4(4) . 2_654 ?
C21A C21 N2 127(3) 2_654 . ?
C21A C21 N2A 129(3) 2_654 2_654 ?
N2 C21 N2A 10.4(3) . 2_654 ?
C21A C21 C22A 58.0(18) 2_654 2_654 ?
N2 C21 C22A 128.8(6) . 2_654 ?
N2A C21 C22A 119.4(5) 2_654 2_654 ?
C21A C21 C22 54.1(17) 2_654 . ?
N2 C21 C22 127.0(7) . . ?
N2A C21 C22 118.2(5) 2_654 . ?
C22A C21 C22 5.3(5) 2_654 . ?
C21A C21 H21 94(5) 2_654 . ?
N2 C21 H21 96(4) . . ?
N2A C21 H21 106(4) 2_654 . ?
C22A C21 H21 135(4) 2_654 . ?
C22 C21 H21 136(4) . . ?
C22A C22 C23A 106(3) 2_654 2_654 ?
C22A C22 C23 111(3) 2_654 . ?
C23A C22 C23 5.8(5) 2_654 . ?
C22A C22 C21A 60(3) 2_654 2_654 ?
C23A C22 C21A 124.6(5) 2_654 2_654 ?
C23 C22 C21A 129.0(5) . 2_654 ?
C22A C22 C21 54(3) 2_654 . ?
C23A C22 C21 119.0(5) 2_654 . ?
C23 C22 C21 123.9(5) . . ?
C21A C22 C21 8.2(4) 2_654 . ?
C22A C22 H22 100(4) 2_654 . ?
C23A C22 H22 115.1(14) 2_654 . ?
C23 C22 H22 111.0(15) . . ?
C21A C22 H22 119.9(16) 2_654 . ?
C21 C22 H22 124.4(18) . . ?
C23A C23 C22 63(5) 2_654 . ?
C23A C23 C23 142(5) 2_654 2_654 ?
C22 C23 C23 124.3(4) . 2_654 ?
C23A C23 C24A 56(5) 2_654 2_654 ?
C22 C23 C24A 105.8(5) . 2_654 ?
C23 C23 C24A 129.5(4) 2_654 2_654 ?
C23A C23 C24 59(5) 2_654 . ?
C22 C23 C24 107.1(5) . . ?
C23 C23 C24 128.5(4) 2_654 . ?
C24A C23 C24 3.4(6) 2_654 . ?
C23A C23 C22A 58(5) 2_654 2_654 ?
C22 C23 C22A 6.3(6) . 2_654 ?
C23 C23 C22A 126.4(5) 2_654 2_654 ?
C24A C23 C22A 102.9(4) 2_654 2_654 ?
C24 C23 C22A 104.5(4) . 2_654 ?
C23A C23 C23A 145(5) 2_654 . ?
C22 C23 C23A 126.2(7) . . ?
C23 C23 C23A 3.5(6) 2_654 . ?
C24A C23 C23A 127.9(7) 2_654 . ?
C24 C23 C23A 126.6(7) . . ?
C22A C23 C23A 128.6(7) 2_654 . ?
C24A C24 C23A 79(6) 2_654 2_654 ?
C24A C24 C23 84(6) 2_654 . ?
C23A C24 C23 5.5(5) 2_654 . ?
C24A C24 C25A 76(6) 2_654 2_654 ?
C23A C24 C25A 123.4(5) 2_654 2_654 ?
C23 C24 C25A 127.5(5) . 2_654 ?
C24A C24 C25 76(6) 2_654 . ?
C23A C24 C25 119.1(6) 2_654 . ?
C23 C24 C25 123.1(6) . . ?
C25A C24 C25 5.0(5) 2_654 . ?
C24A C24 H24 110(6) 2_654 . ?
C23A C24 H24 117.6(12) 2_654 . ?
C23 C24 H24 113.8(11) . . ?
C25A C24 H24 118.5(9) 2_654 . ?
C25 C24 H24 123.1(11) . . ?
C25A C25 N2A 149(7) 2_654 2_654 ?
C25A C25 N2 154(7) 2_654 . ?
N2A C25 N2 7.5(4) 2_654 . ?
C25A C25 C24A 67(4) 2_654 2_654 ?
N2A C25 C24A 128.2(8) 2_654 2_654 ?
N2 C25 C24A 121.3(7) . 2_654 ?
C25A C25 C24 68(4) 2_654 . ?
N2A C25 C24 129.4(8) 2_654 . ?
N2 C25 C24 122.3(7) . . ?
C24A C25 C24 3.1(6) 2_654 . ?
C25A C25 H25 84(6) 2_654 . ?
N2A C25 H25 86(4) 2_654 . ?
N2 C25 H25 93(4) . . ?
C24A C25 H25 145(4) 2_654 . ?
C24 C25 H25 144(5) . . ?
C21 C21A N2 44(3) 2_654 2_654 ?
C21 C21A C22A 113(2) 2_654 . ?
N2 C21A C22A 124.8(5) 2_654 . ?
C21 C21A C22 118(2) 2_654 2_654 ?
N2 C21A C22 124.8(5) 2_654 2_654 ?
C22A C21A C22 6.2(6) . 2_654 ?
C21 C21A N2A 44(3) 2_654 . ?
N2 C21A N2A 9.0(3) 2_654 . ?
C22A C21A N2A 115.8(4) . . ?
C22 C21A N2A 116.0(4) 2_654 . ?
C21 C21A H21A 94(2) 2_654 . ?
N2 C21A H21A 101.4(11) 2_654 . ?
C22A C21A H21A 133.0(15) . . ?
C22 C21A H21A 133.7(12) 2_654 . ?
N2A C21A H21A 110.2(10) . . ?
C22 C22A C21A 114(3) 2_654 . ?
C22 C22A C23A 67(3) 2_654 . ?
C21A C22A C23A 126.3(5) . . ?
C22 C22A C23 62(3) 2_654 2_654 ?
C21A C22A C23 129.6(5) . 2_654 ?
C23A C22A C23 5.3(5) . 2_654 ?
C22 C22A C21 121(3) 2_654 2_654 ?
C21A C22A C21 9.1(4) . 2_654 ?
C23A C22A C21 121.8(5) . 2_654 ?
C23 C22A C21 125.7(5) 2_654 2_654 ?
C22 C22A H22A 72(3) 2_654 . ?
C21A C22A H22A 121.4(8) . . ?
C23A C22A H22A 110.1(10) . . ?
C23 C22A H22A 105.7(10) 2_654 . ?
C21 C22A H22A 127.6(9) 2_654 . ?
C23 C23A C22 111(5) 2_654 2_654 ?
C23 C23A C24A 119(5) 2_654 . ?
C22 C23A C24A 114.2(5) 2_654 . ?
C23 C23A C24 116(5) 2_654 2_654 ?
C22 C23A C24 115.2(5) 2_654 2_654 ?
C24A C23A C24 3.5(6) . 2_654 ?
C23 C23A C22A 117(5) 2_654 . ?
C22 C23A C22A 6.8(6) 2_654 . ?
C24A C23A C22A 111.4(4) . . ?
C24 C23A C22A 112.8(4) 2_654 . ?
C23 C23A C23 34(4) 2_654 . ?
C22 C23A C23 119.7(7) 2_654 . ?
C24A C23A C23 125.8(7) . . ?
C24 C23A C23 124.4(7) 2_654 . ?
C22A C23A C23 122.7(7) . . ?
C23 C23A C23A 32(4) 2_654 2_654 ?
C22 C23A C23A 121.1(4) 2_654 2_654 ?
C24A C23A C23A 124.0(4) . 2_654 ?
C24 C23A C23A 122.4(5) 2_654 2_654 ?
C22A C23A C23A 124.5(4) . 2_654 ?
C23 C23A C23A 3.0(5) . 2_654 ?
C24 C24A C23A 97(6) 2_654 . ?
C24 C24A C23 92(6) 2_654 2_654 ?
C23A C24A C23 5.3(5) . 2_654 ?
C24 C24A C25A 101(6) 2_654 . ?
C23A C24A C25A 125.8(5) . . ?
C23 C24A C25A 129.6(5) 2_654 . ?
C24 C24A C25 101(6) 2_654 2_654 ?
C23A C24A C25 121.2(6) . 2_654 ?
C23 C24A C25 124.8(6) 2_654 2_654 ?
C25A C24A C25 5.0(5) . 2_654 ?
C24 C24A H24A 72(8) 2_654 . ?
C23A C24A H24A 125(4) . . ?
C23 C24A H24A 122(4) 2_654 . ?
C25A C24A H24A 109(4) . . ?
C25 C24A H24A 113(4) 2_654 . ?
C25 C25A N2A 27(6) 2_654 . ?
C25 C25A C24A 108(4) 2_654 . ?
N2A C25A C24A 122.4(4) . . ?
C25 C25A C24 107(4) 2_654 2_654 ?
N2A C25A C24 123.5(4) . 2_654 ?
C24A C25A C24 3.2(6) . 2_654 ?
C25 C25A N2 24(7) 2_654 2_654 ?
N2A C25A N2 6.5(3) . 2_654 ?
C24A C25A N2 116.2(4) . 2_654 ?
C24 C25A N2 117.1(4) 2_654 2_654 ?
C25 C25A H25A 131(4) 2_654 . ?
N2A C25A H25A 118.8(11) . . ?
C24A C25A H25A 118.3(10) . . ?
C24 C25A H25A 117.6(11) 2_654 . ?
N2 C25A H25A 125.2(11) 2_654 . ?
N2 N2A C25 147.8(16) 2_654 2_654 ?
N2 N2A C25A 150.1(14) 2_654 . ?
C25 N2A C25A 3.3(8) 2_654 . ?
N2 N2A C21 34.3(10) 2_654 2_654 ?
C25 N2A C21 117.4(6) 2_654 2_654 ?
C25A N2A C21 118.7(4) . 2_654 ?
N2 N2A O8 77.4(11) 2_654 2_654 ?
C25 N2A O8 132.5(6) 2_654 2_654 ?
C25A N2A O8 131.3(5) . 2_654 ?
C21 N2A O8 110.0(5) 2_654 2_654 ?
N2 N2A C21A 34.4(10) 2_654 . ?
C25 N2A C21A 115.1(6) 2_654 . ?
C25A N2A C21A 116.8(4) . . ?
C21 N2A C21A 7.5(6) 2_654 . ?
O8 N2A C21A 111.7(4) 2_654 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 N1 C1 62.4(4) . . . . ?
Dy1 O1 N1 C5 -119.7(3) . . . . ?
O1 N1 C1 C2 177.2(5) . . . . ?
C5 N1 C1 C2 -0.4(8) . . . . ?
N1 C1 C2 C3 2.0(8) . . . . ?
C1 C2 C3 C3 179.0(7) . . . 5_755 ?
C1 C2 C3 C4 -3.2(8) . . . . ?
C3 C3 C4 C5 -179.4(6) 5_755 . . . ?
C2 C3 C4 C5 2.6(8) . . . . ?
C3 C4 C5 N1 -1.3(8) . . . . ?
O1 N1 C5 C4 -177.3(5) . . . . ?
C1 N1 C5 C4 0.1(9) . . . . ?
Dy1 O2 C7 C8 -13.8(8) . . . . ?
Dy1 O2 C7 C6 167.7(3) . . . . ?
F1 C6 C7 O2 72.6(8) . . . . ?
F2 C6 C7 O2 -174.5(5) . . . . ?
F3 C6 C7 O2 -52.8(9) . . . . ?
F1 C6 C7 C8 -106.0(8) . . . . ?
F2 C6 C7 C8 6.9(8) . . . . ?
F3 C6 C7 C8 128.6(8) . . . . ?
O2 C7 C8 C9 -0.5(10) . . . . ?
C6 C7 C8 C9 177.8(6) . . . . ?
Dy1 O3 C9 C8 16.9(8) . . . . ?
Dy1 O3 C9 C10 -163.2(4) . . . . ?
C7 C8 C9 O3 -1.7(10) . . . . ?
C7 C8 C9 C10 178.4(6) . . . . ?
O3 C9 C10 F5 71.2(8) . . . . ?
C8 C9 C10 F5 -108.9(8) . . . . ?
O3 C9 C10 F4 -157.7(6) . . . . ?
C8 C9 C10 F4 22.2(10) . . . . ?
O3 C9 C10 F6 -44.9(9) . . . . ?
C8 C9 C10 F6 135.0(7) . . . . ?
Dy1 O4 C12 C11 -167.3(4) . . . . ?
Dy1 O4 C12 C13 14.0(10) . . . . ?
F7 C11 C12 O4 36.1(7) . . . . ?
F9 C11 C12 O4 164.0(6) . . . . ?
F8 C11 C12 O4 -74.6(7) . . . . ?
F7 C11 C12 C13 -144.9(6) . . . . ?
F9 C11 C12 C13 -17.0(8) . . . . ?
F8 C11 C12 C13 104.5(6) . . . . ?
O4 C12 C13 C14 -0.3(11) . . . . ?
C11 C12 C13 C14 -178.9(6) . . . . ?
Dy1 O5 C14 C13 -6.5(8) . . . . ?
Dy1 O5 C14 C15 168.8(3) . . . . ?
C12 C13 C14 O5 -3.3(8) . . . . ?
C12 C13 C14 C15 -178.8(5) . . . . ?
O5 C14 C15 F10 35.0(7) . . . . ?
C13 C14 C15 F10 -149.5(6) . . . . ?
O5 C14 C15 F11 149.7(6) . . . . ?
C13 C14 C15 F11 -34.8(8) . . . . ?
O5 C14 C15 F12 -85.3(8) . . . . ?
C13 C14 C15 F12 90.3(7) . . . . ?
Dy1 O6 C17 C18 24.2(9) . . . . ?
Dy1 O6 C17 C16 -154.4(5) . . . . ?
F14 C16 C17 O6 71.2(7) . . . . ?
F15 C16 C17 O6 -174.2(7) . . . . ?
F13 C16 C17 O6 -51.2(9) . . . . ?
F14 C16 C17 C18 -107.4(7) . . . . ?
F15 C16 C17 C18 7.1(11) . . . . ?
F13 C16 C17 C18 130.2(7) . . . . ?
O6 C17 C18 C19 5.0(10) . . . . ?
C16 C17 C18 C19 -176.4(6) . . . . ?
Dy1 O7 C19 C18 -15.9(9) . . . . ?
Dy1 O7 C19 C20 160.5(4) . . . . ?
C17 C18 C19 O7 -11.4(10) . . . . ?
C17 C18 C19 C20 172.3(6) . . . . ?
O7 C19 C20 F17 73.9(6) . . . . ?
C18 C19 C20 F17 -109.2(6) . . . . ?
O7 C19 C20 F16 -166.4(6) . . . . ?
C18 C19 C20 F16 10.4(9) . . . . ?
O7 C19 C20 F18 -46.6(8) . . . . ?
C18 C19 C20 F18 130.2(6) . . . . ?
Dy1 O8 N2 N2A 126.9(17) . . . 2_654 ?
N2A O8 N2 C21 162(3) 2_654 . . . ?
Dy1 O8 N2 C21 -71.0(11) . . . . ?
N2A O8 N2 C21A 175(2) 2_654 . . 2_654 ?
Dy1 O8 N2 C21A -58.2(10) . . . 2_654 ?
N2A O8 N2 C25 -8.3(15) 2_654 . . . ?
Dy1 O8 N2 C25 118.6(6) . . . . ?
N2A O8 N2 C25A -6.0(15) 2_654 . . 2_654 ?
Dy1 O8 N2 C25A 120.9(5) . . . 2_654 ?
N2A N2 C21 C21A -103(4) 2_654 . . 2_654 ?
C25 N2 C21 C21A -87(2) . . . 2_654 ?
O8 N2 C21 C21A 103(2) . . . 2_654 ?
C25A N2 C21 C21A -89(2) 2_654 . . 2_654 ?
C21A N2 C21 N2A 103(4) 2_654 . . 2_654 ?
C25 N2 C21 N2A 16(3) . . . 2_654 ?
O8 N2 C21 N2A -154(4) . . . 2_654 ?
C25A N2 C21 N2A 14(3) 2_654 . . 2_654 ?
N2A N2 C21 C22A -27(3) 2_654 . . 2_654 ?
C21A N2 C21 C22A 76(2) 2_654 . . 2_654 ?
C25 N2 C21 C22A -11.0(15) . . . 2_654 ?
O8 N2 C21 C22A 178.7(7) . . . 2_654 ?
C25A N2 C21 C22A -13.4(14) 2_654 . . 2_654 ?
N2A N2 C21 C22 -33(3) 2_654 . . . ?
C21A N2 C21 C22 69(2) 2_654 . . . ?
C25 N2 C21 C22 -17.3(14) . . . . ?
O8 N2 C21 C22 172.4(7) . . . . ?
C25A N2 C21 C22 -19.8(13) 2_654 . . . ?
C21A C21 C22 C22A -136(5) 2_654 . . 2_654 ?
N2 C21 C22 C22A 112(3) . . . 2_654 ?
N2A C21 C22 C22A 105(3) 2_654 . . 2_654 ?
C21A C21 C22 C23A 135(3) 2_654 . . 2_654 ?
N2 C21 C22 C23A 22.5(15) . . . 2_654 ?
N2A C21 C22 C23A 16.1(13) 2_654 . . 2_654 ?
C22A C21 C22 C23A -89(3) 2_654 . . 2_654 ?
C21A C21 C22 C23 131(3) 2_654 . . . ?
N2 C21 C22 C23 18.8(16) . . . . ?
N2A C21 C22 C23 12.3(13) 2_654 . . . ?
C22A C21 C22 C23 -93(3) 2_654 . . . ?
N2 C21 C22 C21A -113(4) . . . 2_654 ?
N2A C21 C22 C21A -119(4) 2_654 . . 2_654 ?
C22A C21 C22 C21A 136(5) 2_654 . . 2_654 ?
C22A C22 C23 C23A -26(6) 2_654 . . 2_654 ?
C21A C22 C23 C23A 42(5) 2_654 . . 2_654 ?
C21 C22 C23 C23A 34(5) . . . 2_654 ?
C22A C22 C23 C23 111(3) 2_654 . . 2_654 ?
C23A C22 C23 C23 137(6) 2_654 . . 2_654 ?
C21A C22 C23 C23 179.2(10) 2_654 . . 2_654 ?
C21 C22 C23 C23 171.3(10) . . . 2_654 ?
C22A C22 C23 C24A -63(3) 2_654 . . 2_654 ?
C23A C22 C23 C24A -37(5) 2_654 . . 2_654 ?
C21A C22 C23 C24A 5.0(13) 2_654 . . 2_654 ?
C21 C22 C23 C24A -2.9(12) . . . 2_654 ?
C22A C22 C23 C24 -66(3) 2_654 . . . ?
C23A C22 C23 C24 -41(5) 2_654 . . . ?
C21A C22 C23 C24 1.7(14) 2_654 . . . ?
C21 C22 C23 C24 -6.2(12) . . . . ?
C23A C22 C23 C22A 26(6) 2_654 . . 2_654 ?
C21A C22 C23 C22A 68(3) 2_654 . . 2_654 ?
C21 C22 C23 C22A 60(3) . . . 2_654 ?
C22A C22 C23 C23A 115(3) 2_654 . . . ?
C23A C22 C23 C23A 140(5) 2_654 . . . ?
C21A C22 C23 C23A -177.3(8) 2_654 . . . ?
C21 C22 C23 C23A 174.8(7) . . . . ?
C23A C23 C24 C24A 25(8) 2_654 . . 2_654 ?
C22 C23 C24 C24A 68(6) . . . 2_654 ?
C23 C23 C24 C24A -109(6) 2_654 . . 2_654 ?
C22A C23 C24 C24A 62(6) 2_654 . . 2_654 ?
C23A C23 C24 C24A -113(6) . . . 2_654 ?
C22 C23 C24 C23A 43(5) . . . 2_654 ?
C23 C23 C24 C23A -135(6) 2_654 . . 2_654 ?
C24A C23 C24 C23A -25(8) 2_654 . . 2_654 ?
C22A C23 C24 C23A 37(5) 2_654 . . 2_654 ?
C23A C23 C24 C23A -138(6) . . . 2_654 ?
C23A C23 C24 C25A -42(5) 2_654 . . 2_654 ?
C22 C23 C24 C25A 1.2(13) . . . 2_654 ?
C23 C23 C24 C25A -176.1(11) 2_654 . . 2_654 ?
C24A C23 C24 C25A -67(5) 2_654 . . 2_654 ?
C22A C23 C24 C25A -4.8(12) 2_654 . . 2_654 ?
C23A C23 C24 C25A -179.8(8) . . . 2_654 ?
C23A C23 C24 C25 -44(5) 2_654 . . . ?
C22 C23 C24 C25 -1.5(13) . . . . ?
C23 C23 C24 C25 -178.8(11) 2_654 . . . ?
C24A C23 C24 C25 -69(6) 2_654 . . . ?
C22A C23 C24 C25 -7.4(12) 2_654 . . . ?
C23A C23 C24 C25 177.5(8) . . . . ?
N2A N2 C25 C25A 54(10) 2_654 . . 2_654 ?
C21 N2 C25 C25A -98(10) . . . 2_654 ?
C21A N2 C25 C25A -108(10) 2_654 . . 2_654 ?
O8 N2 C25 C25A 75(10) . . . 2_654 ?
C21 N2 C25 N2A -152(4) . . . 2_654 ?
C21A N2 C25 N2A -162(4) 2_654 . . 2_654 ?
O8 N2 C25 N2A 20(3) . . . 2_654 ?
C25A N2 C25 N2A -54(10) 2_654 . . 2_654 ?
N2A N2 C25 C24A 157(4) 2_654 . . 2_654 ?
C21 N2 C25 C24A 4.7(14) . . . 2_654 ?
C21A N2 C25 C24A -5.4(13) 2_654 . . 2_654 ?
O8 N2 C25 C24A 177.1(8) . . . 2_654 ?
C25A N2 C25 C24A 103(10) 2_654 . . 2_654 ?
N2A N2 C25 C24 160(4) 2_654 . . . ?
C21 N2 C25 C24 8.2(14) . . . . ?
C21A N2 C25 C24 -2.0(13) 2_654 . . . ?
O8 N2 C25 C24 -179.5(8) . . . . ?
C25A N2 C25 C24 106(10) 2_654 . . . ?
C24A C24 C25 C25A 81(9) 2_654 . . 2_654 ?
C23A C24 C25 C25A 151(7) 2_654 . . 2_654 ?
C23 C24 C25 C25A 155(7) . . . 2_654 ?
C24A C24 C25 N2A -68(6) 2_654 . . 2_654 ?
C23A C24 C25 N2A 0.8(17) 2_654 . . 2_654 ?
C23 C24 C25 N2A 5.1(18) . . . 2_654 ?
C25A C24 C25 N2A -150(8) 2_654 . . 2_654 ?
C24A C24 C25 N2 -72(6) 2_654 . . . ?
C23A C24 C25 N2 -2.5(14) 2_654 . . . ?
C23 C24 C25 N2 1.8(15) . . . . ?
C25A C24 C25 N2 -153(8) 2_654 . . . ?
C23A C24 C25 C24A 69(6) 2_654 . . 2_654 ?
C23 C24 C25 C24A 74(6) . . . 2_654 ?
C25A C24 C25 C24A -81(9) 2_654 . . 2_654 ?
C21 C21A C22A C22 -141(4) 2_654 . . 2_654 ?
N2 C21A C22A C22 -93(3) 2_654 . . 2_654 ?
N2A C21A C22A C22 -93(3) . . . 2_654 ?
C21 C21A C22A C23A -63(3) 2_654 . . . ?
N2 C21A C22A C23A -14.3(14) 2_654 . . . ?
C22 C21A C22A C23A 78(3) 2_654 . . . ?
N2A C21A C22A C23A -14.4(12) . . . . ?
C21 C21A C22A C23 -68(3) 2_654 . . 2_654 ?
N2 C21A C22A C23 -19.5(14) 2_654 . . 2_654 ?
C22 C21A C22A C23 73(3) 2_654 . . 2_654 ?
N2A C21A C22A C23 -19.7(12) . . . 2_654 ?
N2 C21A C22A C21 49(3) 2_654 . . 2_654 ?
C22 C21A C22A C21 141(4) 2_654 . . 2_654 ?
N2A C21A C22A C21 48(3) . . . 2_654 ?
C22 C22A C23A C23 -26(6) 2_654 . . 2_654 ?
C21A C22A C23A C23 -130(5) . . . 2_654 ?
C21 C22A C23A C23 -139(5) 2_654 . . 2_654 ?
C21A C22A C23A C22 -103(3) . . . 2_654 ?
C23 C22A C23A C22 26(6) 2_654 . . 2_654 ?
C21 C22A C23A C22 -113(3) 2_654 . . 2_654 ?
C22 C22A C23A C24A 115(3) 2_654 . . . ?
C21A C22A C23A C24A 11.7(12) . . . . ?
C23 C22A C23A C24A 141(5) 2_654 . . . ?
C21 C22A C23A C24A 2.2(11) 2_654 . . . ?
C22 C22A C23A C24 112(3) 2_654 . . 2_654 ?
C21A C22A C23A C24 8.2(12) . . . 2_654 ?
C23 C22A C23A C24 138(5) 2_654 . . 2_654 ?
C21 C22A C23A C24 -1.3(12) 2_654 . . 2_654 ?
C22 C22A C23A C23 -65(3) 2_654 . . . ?
C21A C22A C23A C23 -168.8(7) . . . . ?
C23 C22A C23A C23 -39(5) 2_654 . . . ?
C21 C22A C23A C23 -178.3(7) 2_654 . . . ?
C22 C22A C23A C23A -62(3) 2_654 . . 2_654 ?
C21A C22A C23A C23A -165.9(9) . . . 2_654 ?
C23 C22A C23A C23A -36(5) 2_654 . . 2_654 ?
C21 C22A C23A C23A -175.4(8) 2_654 . . 2_654 ?
C23A C23 C23A C23 37(19) 2_654 . . 2_654 ?
C22 C23 C23A C23 -58(9) . . . 2_654 ?
C24A C23 C23A C23 119(9) 2_654 . . 2_654 ?
C24 C23 C23A C23 123(9) . . . 2_654 ?
C22A C23 C23A C23 -51(9) 2_654 . . 2_654 ?
C23A C23 C23A C22 120(10) 2_654 . . 2_654 ?
C22 C23 C23A C22 25.3(14) . . . 2_654 ?
C23 C23 C23A C22 83(9) 2_654 . . 2_654 ?
C24A C23 C23A C22 -157.4(10) 2_654 . . 2_654 ?
C24 C23 C23A C22 -153.5(10) . . . 2_654 ?
C22A C23 C23A C22 32.6(11) 2_654 . . 2_654 ?
C23A C23 C23A C24A -53(10) 2_654 . . . ?
C22 C23 C23A C24A -148.1(10) . . . . ?
C23 C23 C23A C24A -90(9) 2_654 . . . ?
C24A C23 C23A C24A 29.2(13) 2_654 . . . ?
C24 C23 C23A C24A 33.1(11) . . . . ?
C22A C23 C23A C24A -140.7(10) 2_654 . . . ?
C23A C23 C23A C24 -49(10) 2_654 . . 2_654 ?
C22 C23 C23A C24 -144.1(10) . . . 2_654 ?
C23 C23 C23A C24 -86(9) 2_654 . . 2_654 ?
C24A C23 C23A C24 33.1(11) 2_654 . . 2_654 ?
C24 C23 C23A C24 37.1(13) . . . 2_654 ?
C22A C23 C23A C24 -136.8(10) 2_654 . . 2_654 ?
C23A C23 C23A C22A 127(10) 2_654 . . . ?
C22 C23 C23A C22A 32.5(11) . . . . ?
C23 C23 C23A C22A 91(9) 2_654 . . . ?
C24A C23 C23A C22A -150.3(10) 2_654 . . . ?
C24 C23 C23A C22A -146.3(10) . . . . ?
C22A C23 C23A C22A 39.8(13) 2_654 . . . ?
C22 C23 C23A C23A -95(10) . . . 2_654 ?
C23 C23 C23A C23A -37(19) 2_654 . . 2_654 ?
C24A C23 C23A C23A 83(10) 2_654 . . 2_654 ?
C24 C23 C23A C23A 86(10) . . . 2_654 ?
C22A C23 C23A C23A -87(10) 2_654 . . 2_654 ?
C23 C23A C24A C24 26(8) 2_654 . . 2_654 ?
C22 C23A C24A C24 -107(6) 2_654 . . 2_654 ?
C22A C23A C24A C24 -114(6) . . . 2_654 ?
C23 C23A C24A C24 66(6) . . . 2_654 ?
C23A C23A C24A C24 63(6) 2_654 . . 2_654 ?
C22 C23A C24A C23 -134(6) 2_654 . . 2_654 ?
C24 C23A C24A C23 -26(8) 2_654 . . 2_654 ?
C22A C23A C24A C23 -141(6) . . . 2_654 ?
C23 C23A C24A C23 40(5) . . . 2_654 ?
C23A C23A C24A C23 37(5) 2_654 . . 2_654 ?
C23 C23A C24A C25A 136(5) 2_654 . . . ?
C22 C23A C24A C25A 2.1(13) 2_654 . . . ?
C24 C23A C24A C25A 110(6) 2_654 . . . ?
C22A C23A C24A C25A -4.7(12) . . . . ?
C23 C23A C24A C25A 175.7(7) . . . . ?
C23A C23A C24A C25A 172.9(8) 2_654 . . . ?
C23 C23A C24A C25 133(5) 2_654 . . 2_654 ?
C22 C23A C24A C25 -0.3(13) 2_654 . . 2_654 ?
C24 C23A C24A C25 107(6) 2_654 . . 2_654 ?
C22A C23A C24A C25 -7.1(12) . . . 2_654 ?
C23 C23A C24A C25 173.4(8) . . . 2_654 ?
C23A C23A C24A C25 170.5(9) 2_654 . . 2_654 ?
C24 C24A C25A C25 84(9) 2_654 . . 2_654 ?
C23A C24A C25A C25 -24(7) . . . 2_654 ?
C23 C24A C25A C25 -19(7) 2_654 . . 2_654 ?
C24 C24A C25A N2A 109(6) 2_654 . . . ?
C23A C24A C25A N2A 1.9(13) . . . . ?
C23 C24A C25A N2A 6.7(14) 2_654 . . . ?
C25 C24A C25A N2A 26(7) 2_654 . . . ?
C23A C24A C25A C24 -108(6) . . . 2_654 ?
C23 C24A C25A C24 -103(6) 2_654 . . 2_654 ?
C25 C24A C25A C24 -84(9) 2_654 . . 2_654 ?
C24 C24A C25A N2 107(6) 2_654 . . 2_654 ?
C23A C24A C25A N2 -0.1(12) . . . 2_654 ?
C23 C24A C25A N2 4.7(13) 2_654 . . 2_654 ?
C25 C24A C25A N2 24(7) 2_654 . . 2_654 ?
C25 C25A N2A N2 48(10) 2_654 . . 2_654 ?
C24A C25A N2A N2 -16(4) . . . 2_654 ?
C24 C25A N2A N2 -13(4) 2_654 . . 2_654 ?
C24A C25A N2A C25 -64(9) . . . 2_654 ?
C24 C25A N2A C25 -60(9) 2_654 . . 2_654 ?
N2 C25A N2A C25 -48(10) 2_654 . . 2_654 ?
C25 C25A N2A C21 68(10) 2_654 . . 2_654 ?
C24A C25A N2A C21 4.0(12) . . . 2_654 ?
C24 C25A N2A C21 7.6(12) 2_654 . . 2_654 ?
N2 C25A N2A C21 20(3) 2_654 . . 2_654 ?
C25 C25A N2A O8 -114(9) 2_654 . . 2_654 ?
C24A C25A N2A O8 -177.8(6) . . . 2_654 ?
C24 C25A N2A O8 -174.2(7) 2_654 . . 2_654 ?
N2 C25A N2A O8 -161(4) 2_654 . . 2_654 ?
C25 C25A N2A C21A 60(10) 2_654 . . . ?
C24A C25A N2A C21A -4.2(11) . . . . ?
C24 C25A N2A C21A -0.6(11) 2_654 . . . ?
N2 C25A N2A C21A 12(3) 2_654 . . . ?
C21 C21A N2A N2 -84(4) 2_654 . . 2_654 ?
C22A C21A N2A N2 179(100) . . . 2_654 ?
C22 C21A N2A N2 172(3) 2_654 . . 2_654 ?
C21 C21A N2A C25 110(2) 2_654 . . 2_654 ?
N2 C21A N2A C25 -166(3) 2_654 . . 2_654 ?
C22A C21A N2A C25 13.0(11) . . . 2_654 ?
C22 C21A N2A C25 6.1(12) 2_654 . . 2_654 ?
C21 C21A N2A C25A 107(2) 2_654 . . . ?
N2 C21A N2A C25A -169(3) 2_654 . . . ?
C22A C21A N2A C25A 9.8(10) . . . . ?
C22 C21A N2A C25A 3.0(10) 2_654 . . . ?
N2 C21A N2A C21 84(4) 2_654 . . 2_654 ?
C22A C21A N2A C21 -97(3) . . . 2_654 ?
C22 C21A N2A C21 -104(3) 2_654 . . 2_654 ?
C21 C21A N2A O8 -78(2) 2_654 . . 2_654 ?
N2 C21A N2A O8 6(3) 2_654 . . 2_654 ?
C22A C21A N2A O8 -175.3(6) . . . 2_654 ?
C22 C21A N2A O8 177.8(6) 2_654 . . 2_654 ?

_refine_diff_density_max         1.691
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.222

####################################################################### 
# 
# 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_shelxl_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1901122'
loop_
_audit_author_name
_audit_author_address
'Wang Juan '
;Department of Chemistry Nankai University
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H11 F18 Ho N2 O8'
_chemical_formula_sum            'C25 H11 F18 Ho N2 O8'
_chemical_formula_weight         974.29

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   24.135(5)
_cell_length_b                   16.538(3)
_cell_length_c                   19.338(4)
_cell_angle_alpha                90
_cell_angle_beta                 122.23(3)
_cell_angle_gamma                90
_cell_volume                     6529(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    133.15
_cell_measurement_reflns_used    7992
_cell_measurement_theta_min      1.9951
_cell_measurement_theta_max      25.0664

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_F_000             3744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.575
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26629
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.654
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_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             5766
_reflns_number_gt                4463
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0833P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5766
_refine_ls_number_parameters     487
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.05119(2) 0.79779(2) 0.09933(2) 0.04196(14) Uani 1 1 d . . . . .
O2 O 0.0610(3) 0.6914(3) 0.1851(3) 0.0593(13) Uani 1 1 d . . . . .
O1 O -0.0366(2) 0.7050(3) 0.0218(3) 0.0533(11) Uani 1 1 d . . . . .
O3 O 0.0733(2) 0.7211(3) 0.0152(3) 0.0596(12) Uani 1 1 d . . . . .
O6 O 0.1039(2) 0.8914(3) 0.2060(3) 0.0566(11) Uani 1 1 d . . . . .
O5 O 0.1134(2) 0.8830(3) 0.0676(3) 0.0649(13) Uani 1 1 d . . . . .
O4 O 0.1619(2) 0.7535(3) 0.1801(3) 0.0643(13) Uani 1 1 d . . . . .
C8 C 0.1867(4) 0.6937(5) 0.0893(5) 0.075(2) Uani 1 1 d . . . . .
H8 H 0.2203 0.6714 0.0853 0.091 Uiso 1 1 calc R U . . .
C7 C 0.1236(4) 0.6953(4) 0.0213(5) 0.0586(19) Uani 1 1 d . . . . .
F11 F 0.2826(4) 0.6614(5) 0.2844(4) 0.162(3) Uani 1 1 d . . . . .
F3 F -0.0968(4) 0.5128(3) -0.0459(4) 0.143(3) Uani 1 1 d . . . . .
C9 C 0.2005(4) 0.7252(5) 0.1637(5) 0.0616(18) Uani 1 1 d . . . . .
F9 F 0.1526(4) 0.6026(5) -0.0490(4) 0.164(3) Uani 1 1 d . . . . .
C1 C -0.0978(5) 0.5927(6) -0.0464(6) 0.092(3) Uani 1 1 d . . . . .
F7 F 0.1173(5) 0.7153(4) -0.1022(4) 0.151(3) Uani 1 1 d . . . . .
F6 F 0.1468(5) 0.5648(7) 0.2658(7) 0.226(6) Uani 1 1 d . . . . .
C10 C 0.2708(4) 0.7210(7) 0.2360(6) 0.090(3) Uani 1 1 d . . . . .
C6 C 0.1132(5) 0.6620(7) -0.0592(5) 0.086(3) Uani 1 1 d . . . . .
F10 F 0.3151(3) 0.7122(6) 0.2154(5) 0.183(4) Uani 1 1 d . . . . .
C3 C -0.0016(4) 0.5844(5) 0.0972(5) 0.076(2) Uani 1 1 d . . . . .
H3 H -0.0069 0.5286 0.0930 0.091 Uiso 1 1 calc R U . . .
C4 C 0.0457(4) 0.6178(5) 0.1712(5) 0.068(2) Uani 1 1 d . . . . .
C2 C -0.0414(4) 0.6321(5) 0.0287(4) 0.0608(18) Uani 1 1 d . . . . .
F2 F -0.1535(3) 0.6176(5) -0.0621(6) 0.176(4) Uani 1 1 d . . . . .
F8 F 0.0546(4) 0.6304(5) -0.1062(4) 0.144(3) Uani 1 1 d . . . . .
F5 F 0.0862(5) 0.5860(4) 0.3073(4) 0.159(3) Uani 1 1 d . U . . .
C14 C 0.1534(4) 0.9353(4) 0.2300(4) 0.0637(19) Uani 1 1 d . . . . .
C15 C 0.1787(4) 0.9712(6) 0.3144(5) 0.078(2) Uani 1 1 d . . . . .
F1 F -0.0966(4) 0.6099(4) -0.1132(4) 0.158(3) Uani 1 1 d . . . . .
C12 C 0.1623(4) 0.9254(5) 0.1120(5) 0.070(2) Uani 1 1 d . . . . .
C13 C 0.1844(4) 0.9543(5) 0.1891(5) 0.079(2) Uani 1 1 d . . . . .
H13 H 0.2211 0.9876 0.2145 0.095 Uiso 1 1 calc R U . . .
F4 F 0.0685(4) 0.4874(4) 0.2315(4) 0.170(4) Uani 1 1 d . . . . .
F13 F 0.1645(5) 0.9654(10) -0.0026(5) 0.273(8) Uani 1 1 d . . . . .
C11 C 0.2000(5) 0.9498(8) 0.0738(8) 0.110(4) Uani 1 1 d . . . . .
C5 C 0.0867(6) 0.5621(6) 0.2436(6) 0.105(4) Uani 1 1 d . . . . .
F15 F 0.2378(6) 0.8937(7) 0.0805(9) 0.249(6) Uani 1 1 d . U . . .
F12 F 0.2873(4) 0.7828(6) 0.2811(7) 0.231(6) Uani 1 1 d . . . . .
F14 F 0.2356(4) 1.0121(5) 0.1012(5) 0.174(4) Uani 1 1 d . . . . .
F16 F 0.2330(4) 1.0134(5) 0.3426(4) 0.161(3) Uani 1 1 d . . . . .
F17 F 0.1969(7) 0.9214(5) 0.3685(4) 0.246(7) Uani 1 1 d . . . . .
F18 F 0.1420(4) 1.0191(8) 0.3153(5) 0.254(6) Uani 1 1 d . U . . .
O8 O -0.0266(2) 0.8436(3) 0.1256(3) 0.0513(11) Uani 1 1 d . . . . .
N2 N -0.0880(3) 0.8165(3) 0.0908(3) 0.0439(12) Uani 1 1 d . . . . .
C21 C -0.1305(4) 0.8299(5) 0.0128(5) 0.068(2) Uani 1 1 d . . . . .
H21 H -0.1168 0.8559 -0.0182 0.081 Uiso 1 1 calc R U . . .
C23 C -0.2160(3) 0.7633(3) 0.0191(4) 0.0423(13) Uani 1 1 d . . . . .
C22 C -0.1954(4) 0.8062(4) -0.0243(4) 0.062(2) Uani 1 1 d . . . . .
H22 H -0.2251 0.8193 -0.0788 0.075 Uiso 1 1 calc R U . . .
C25 C -0.1057(4) 0.7780(5) 0.1357(4) 0.063(2) Uani 1 1 d . . . . .
H25 H -0.0752 0.7682 0.1907 0.076 Uiso 1 1 calc R U . . .
C24 C -0.1684(3) 0.7528(5) 0.1017(4) 0.067(2) Uani 1 1 d . . . . .
H24 H -0.1802 0.7274 0.1349 0.080 Uiso 1 1 calc R U . . .
O7 O -0.0210(2) 0.8758(3) -0.0152(2) 0.0481(10) Uani 1 1 d . . . . .
N1 N -0.0174(2) 0.8799(3) -0.0823(3) 0.0428(12) Uani 1 1 d . . . . .
C16 C -0.0334(4) 0.8142(4) -0.1304(4) 0.0523(16) Uani 1 1 d . . . . .
H16 H -0.0485 0.7677 -0.1186 0.063 Uiso 1 1 calc R U . . .
C20 C 0.0026(3) 0.9485(4) -0.0980(4) 0.0478(15) Uani 1 1 d . . . . .
H20 H 0.0129 0.9929 -0.0639 0.057 Uiso 1 1 calc R U . . .
C18 C -0.0050(3) 0.8856(4) -0.2150(3) 0.0397(13) Uani 1 1 d . . . . .
C19 C 0.0080(3) 0.9532(4) -0.1662(3) 0.0456(15) Uani 1 1 d . . . . .
H19 H 0.0203 1.0015 -0.1789 0.055 Uiso 1 1 calc R U . . .
C17 C -0.0272(3) 0.8166(4) -0.1968(4) 0.0493(16) Uani 1 1 d . . . . .
H17 H -0.0381 0.7712 -0.2300 0.059 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
Ho1 O8 2.319(4) . ?
Ho1 O6 2.338(4) . ?
Ho1 O3 2.339(5) . ?
Ho1 O2 2.341(4) . ?
Ho1 O7 2.343(4) . ?
Ho1 O5 2.365(4) . ?
Ho1 O4 2.380(5) . ?
Ho1 O1 2.389(4) . ?
O2 C4 1.260(8) . ?
O1 C2 1.225(8) . ?
O3 C7 1.231(9) . ?
O6 C14 1.256(8) . ?
O5 C12 1.243(8) . ?
O4 C9 1.226(8) . ?
C8 C7 1.384(11) . ?
C8 C9 1.393(11) . ?
C7 C6 1.540(11) . ?
F11 C10 1.284(12) . ?
F3 C1 1.322(10) . ?
C9 C10 1.518(11) . ?
F9 C6 1.308(10) . ?
C1 F2 1.278(12) . ?
C1 F1 1.337(12) . ?
C1 C2 1.510(10) . ?
F7 C6 1.251(11) . ?
F6 C5 1.276(15) . ?
C10 F12 1.262(12) . ?
C10 F10 1.333(12) . ?
C6 F8 1.314(11) . ?
C3 C4 1.382(10) . ?
C3 C2 1.393(10) . ?
C4 C5 1.520(12) . ?
F5 C5 1.300(13) . ?
C14 C13 1.384(11) . ?
C14 C15 1.525(10) . ?
C15 F18 1.194(11) . ?
C15 F17 1.216(11) . ?
C15 F16 1.317(11) . ?
C12 C13 1.374(11) . ?
C12 C11 1.500(12) . ?
F4 C5 1.291(11) . ?
F13 C11 1.278(14) . ?
C11 F15 1.257(15) . ?
C11 F14 1.264(12) . ?
O8 N2 1.335(6) . ?
N2 C21 1.314(9) . ?
N2 C25 1.319(8) . ?
C21 C22 1.386(10) . ?
C23 C22 1.379(9) . ?
C23 C24 1.395(9) . ?
C23 C23 1.462(12) 7_465 ?
C25 C24 1.354(9) . ?
O7 N1 1.347(5) . ?
N1 C20 1.330(8) . ?
N1 C16 1.345(8) . ?
C16 C17 1.370(9) . ?
C20 C19 1.395(8) . ?
C18 C17 1.384(8) . ?
C18 C19 1.387(8) . ?
C18 C18 1.496(10) 2_554 ?

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 Ho1 O6 73.37(15) . . ?
O8 Ho1 O3 147.35(16) . . ?
O6 Ho1 O3 138.92(17) . . ?
O8 Ho1 O2 83.00(17) . . ?
O6 Ho1 O2 94.06(17) . . ?
O3 Ho1 O2 96.36(17) . . ?
O8 Ho1 O7 75.31(14) . . ?
O6 Ho1 O7 104.45(16) . . ?
O3 Ho1 O7 88.39(15) . . ?
O2 Ho1 O7 145.77(17) . . ?
O8 Ho1 O5 124.21(17) . . ?
O6 Ho1 O5 73.29(17) . . ?
O3 Ho1 O5 74.38(19) . . ?
O2 Ho1 O5 142.43(19) . . ?
O7 Ho1 O5 71.43(16) . . ?
O8 Ho1 O4 135.55(15) . . ?
O6 Ho1 O4 74.48(17) . . ?
O3 Ho1 O4 72.32(17) . . ?
O2 Ho1 O4 69.53(18) . . ?
O7 Ho1 O4 142.95(16) . . ?
O5 Ho1 O4 72.99(18) . . ?
O8 Ho1 O1 78.24(16) . . ?
O6 Ho1 O1 149.55(16) . . ?
O3 Ho1 O1 70.76(17) . . ?
O2 Ho1 O1 71.49(17) . . ?
O7 Ho1 O1 78.31(16) . . ?
O5 Ho1 O1 133.89(16) . . ?
O4 Ho1 O1 121.61(16) . . ?
C4 O2 Ho1 131.9(5) . . ?
C2 O1 Ho1 131.8(5) . . ?
C7 O3 Ho1 134.5(5) . . ?
C14 O6 Ho1 132.2(5) . . ?
C12 O5 Ho1 131.2(5) . . ?
C9 O4 Ho1 133.6(5) . . ?
C7 C8 C9 120.6(8) . . ?
O3 C7 C8 128.8(7) . . ?
O3 C7 C6 113.9(7) . . ?
C8 C7 C6 117.2(7) . . ?
O4 C9 C8 127.9(8) . . ?
O4 C9 C10 114.1(7) . . ?
C8 C9 C10 117.9(8) . . ?
F2 C1 F3 109.7(9) . . ?
F2 C1 F1 105.2(10) . . ?
F3 C1 F1 102.1(8) . . ?
F2 C1 C2 112.6(8) . . ?
F3 C1 C2 114.9(9) . . ?
F1 C1 C2 111.4(8) . . ?
F12 C10 F11 104.5(11) . . ?
F12 C10 F10 106.6(11) . . ?
F11 C10 F10 103.4(9) . . ?
F12 C10 C9 112.7(8) . . ?
F11 C10 C9 114.3(10) . . ?
F10 C10 C9 114.2(9) . . ?
F7 C6 F9 108.7(9) . . ?
F7 C6 F8 105.0(9) . . ?
F9 C6 F8 103.5(9) . . ?
F7 C6 C7 113.0(9) . . ?
F9 C6 C7 113.7(8) . . ?
F8 C6 C7 112.1(8) . . ?
C4 C3 C2 121.8(7) . . ?
O2 C4 C3 126.4(7) . . ?
O2 C4 C5 114.6(7) . . ?
C3 C4 C5 119.0(7) . . ?
O1 C2 C3 127.2(7) . . ?
O1 C2 C1 114.1(7) . . ?
C3 C2 C1 118.7(7) . . ?
O6 C14 C13 128.1(7) . . ?
O6 C14 C15 112.4(7) . . ?
C13 C14 C15 119.5(7) . . ?
F18 C15 F17 111.5(12) . . ?
F18 C15 F16 103.0(10) . . ?
F17 C15 F16 100.3(9) . . ?
F18 C15 C14 113.4(8) . . ?
F17 C15 C14 114.3(8) . . ?
F16 C15 C14 113.1(8) . . ?
O5 C12 C13 128.4(7) . . ?
O5 C12 C11 114.4(8) . . ?
C13 C12 C11 117.1(8) . . ?
C12 C13 C14 121.7(7) . . ?
F15 C11 F14 105.3(11) . . ?
F15 C11 F13 105.7(13) . . ?
F14 C11 F13 101.9(11) . . ?
F15 C11 C12 110.4(11) . . ?
F14 C11 C12 117.8(11) . . ?
F13 C11 C12 114.5(9) . . ?
F6 C5 F4 108.1(12) . . ?
F6 C5 F5 104.8(11) . . ?
F4 C5 F5 106.7(11) . . ?
F6 C5 C4 110.7(10) . . ?
F4 C5 C4 114.9(9) . . ?
F5 C5 C4 111.0(10) . . ?
N2 O8 Ho1 126.1(3) . . ?
C21 N2 C25 120.5(6) . . ?
C21 N2 O8 120.0(5) . . ?
C25 N2 O8 119.4(5) . . ?
N2 C21 C22 121.5(6) . . ?
C22 C23 C24 114.6(6) . . ?
C22 C23 C23 121.3(7) . 7_465 ?
C24 C23 C23 123.9(7) . 7_465 ?
C23 C22 C21 120.3(7) . . ?
N2 C25 C24 119.9(6) . . ?
C25 C24 C23 122.9(6) . . ?
N1 O7 Ho1 122.8(3) . . ?
C20 N1 C16 122.4(5) . . ?
C20 N1 O7 118.7(5) . . ?
C16 N1 O7 118.9(5) . . ?
N1 C16 C17 119.4(6) . . ?
N1 C20 C19 119.5(6) . . ?
C17 C18 C19 118.0(5) . . ?
C17 C18 C18 120.1(4) . 2_554 ?
C19 C18 C18 121.9(4) . 2_554 ?
C18 C19 C20 119.8(5) . . ?
C16 C17 C18 120.8(6) . . ?

_refine_diff_density_max         2.071
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.125

