# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1966253'
loop_
_audit_author_name
_audit_author_address
'Peng Chen'
;Heilongjiang Univ
China
;
_audit_update_record             
;
2020-01-25 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_date             2020-01-25
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C104 H56 Dy2 F24 O16, 2[C6H15N],2[CH2Cl2],4[CH4O]'
_chemical_formula_sum            'C122 H108 Ce2 Cl4 F24 N2 O20'
_chemical_formula_weight         2800.14

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'
Ce Ce -0.2486 2.6331 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

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

_cell_length_a                   16.6119(7)
_cell_length_b                   16.6119(7)
_cell_length_c                   24.2590(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6694.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    2091
_cell_measurement_theta_min      3.0522
_cell_measurement_theta_max      28.9146

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             2828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.846
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150)
_difrn_radiation_wavelength      0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13140
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.058
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        24.712
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5729
_reflns_number_gt                2868
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
# The -CF3 and bis-beta-diketonate groups in 1 were modelled 
# as disordered. Large void had been detected among the host 
# structure. The solvents were hardly located and 
# they had been treated as a diffuse contribution to the overall 
# scattering without specific atom positions by squeeze/platon.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1237P)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         5729
_refine_ls_number_parameters     385
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2496
_refine_ls_wR_factor_gt          0.2098
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.750000 0.750000 0.05804(3) 0.0789(4) Uani 1 4 d S T P A .
Ce2 Ce 0.750000 0.750000 0.58931(4) 0.1185(5) Uani 1 4 d S T P . .
O2 O 0.8608(3) 0.7026(3) 0.10962(17) 0.0818(12) Uani 1 1 d . . . . .
O4 O 0.8160(4) 0.8576(4) 0.53720(19) 0.1190(18) Uani 1 1 d . . . . .
O3 O 0.8109(4) 0.6425(4) 0.0090(2) 0.1144(17) Uani 1 1 d D . . . .
O1 O 0.7527(5) 0.8765(5) 0.6434(2) 0.147(2) Uani 1 1 d . . . . .
F1 F 0.7009(8) 1.0078(8) 0.6974(5) 0.308(5) Uani 1 1 d . . . . .
F2 F 0.8051(9) 0.9801(8) 0.7227(4) 0.306(5) Uani 1 1 d . . . . .
F3 F 0.7974(10) 1.0725(8) 0.6761(4) 0.336(6) Uani 1 1 d . . . . .
C1 C 0.8535(7) 0.5823(6) 0.0251(5) 0.103(3) Uani 0.7 1 d D . P A 1
C2B C 0.9002(9) 0.5778(8) 0.0751(5) 0.117(4) Uani 0.7 1 d . . P A 1
H2B H 0.924200 0.529590 0.085468 0.140 Uiso 0.7 1 calc R U P A 1
C3 C 1.0765(5) 0.6451(5) 0.2436(3) 0.111(3) Uani 1 1 d . . . . .
H3 H 1.113254 0.645234 0.272542 0.133 Uiso 1 1 calc R U . . .
C4 C 0.9651(4) 1.0225(5) 0.4037(3) 0.0972(19) Uani 1 1 d . . . . .
H4 H 0.994178 1.042248 0.373870 0.117 Uiso 1 1 calc R U . . .
C5 C 1.0801(5) 0.5836(6) 0.2035(4) 0.127(3) Uani 1 1 d . . . . .
H5 H 1.119146 0.543678 0.206087 0.152 Uiso 1 1 calc R U . . .
C6 C 0.8357(4) 0.9292(5) 0.5403(3) 0.0902(17) Uani 1 1 d . . . . .
C7 C 0.7796(6) 0.9468(8) 0.6330(4) 0.125(3) Uani 1 1 d . . . . .
C8 C 0.8950(5) 1.0452(5) 0.4876(3) 0.100(2) Uani 1 1 d . . . . .
H8 H 0.877290 1.080456 0.514782 0.120 Uiso 1 1 calc R U . . .
C9 C 0.9750(5) 0.9015(5) 0.3085(3) 0.097(2) Uani 1 1 d . . . . .
H9 H 0.963161 0.953961 0.297784 0.116 Uiso 1 1 calc R U . . .
C10 C 1.0266(5) 0.5825(6) 0.1612(4) 0.121(3) Uani 1 1 d . . . . .
H10 H 1.027639 0.540257 0.136002 0.145 Uiso 1 1 calc R U . . .
C11 C 1.0172(4) 0.7480(5) 0.3381(3) 0.0913(19) Uani 1 1 d . . . . .
H11 H 1.033386 0.696519 0.348426 0.110 Uiso 1 1 calc R U . . .
C12 C 0.9093(4) 0.6483(5) 0.1089(3) 0.0885(19) Uani 1 1 d . . . . .
C13 C 0.8163(6) 0.9749(6) 0.5876(3) 0.125(3) Uani 1 1 d . . . . .
H13 H 0.830071 1.029133 0.587243 0.150 Uiso 1 1 calc R U . . .
C14 C 0.9380(5) 1.0757(5) 0.4430(4) 0.104(2) Uani 1 1 d . . . . .
H14 H 0.948262 1.130555 0.439864 0.125 Uiso 1 1 calc R U . . .
C15 C 1.0109(4) 0.7677(5) 0.2827(3) 0.0858(17) Uani 1 1 d . . . . .
C16 C 0.9694(4) 0.6447(5) 0.1549(3) 0.094(2) Uani 1 1 d . . . . .
C17 C 0.9657(4) 0.7029(5) 0.1955(3) 0.0839(18) Uani 1 1 d . . . . .
H17 H 0.926312 0.742500 0.193056 0.101 Uiso 1 1 calc R U . . .
C18 C 0.9761(4) 0.8821(4) 0.3639(3) 0.0818(16) Uani 1 1 d . . . . .
C19 C 0.9505(4) 0.9397(5) 0.4070(3) 0.0885(17) Uani 1 1 d . . . . .
C20 C 0.9055(4) 0.9136(5) 0.4516(3) 0.0848(17) Uani 1 1 d . . . . .
H20 H 0.893339 0.859090 0.454117 0.102 Uiso 1 1 calc R U . . .
C21 C 0.9910(5) 0.8447(5) 0.2689(3) 0.099(2) Uani 1 1 d . . . . .
H21 H 0.988231 0.859020 0.231928 0.119 Uiso 1 1 calc R U . . .
C22 C 1.0196(4) 0.7045(5) 0.2404(3) 0.0852(17) Uani 1 1 d . . . . .
C23 C 0.9996(4) 0.8044(5) 0.3779(3) 0.0902(18) Uani 1 1 d . . . . .
H23 H 1.003444 0.790230 0.414920 0.108 Uiso 1 1 calc R U . . .
C24 C 0.8776(4) 0.9641(5) 0.4926(3) 0.0876(17) Uani 1 1 d . . . . .
C25 C 0.7716(13) 1.0001(11) 0.6806(5) 0.207(4) Uani 1 1 d . . . . .
C26A C 0.8568(6) 0.5212(5) -0.0114(4) 0.198(5) Uani 0.7 1 d D . P A 1
F5A F 0.8980(7) 0.4536(6) 0.0010(5) 0.243(5) Uani 0.7 1 d D . P A 1
F6A F 0.8890(10) 0.5380(8) -0.0612(4) 0.286(7) Uani 0.7 1 d D . P A 1
F4A F 0.7862(7) 0.4886(7) -0.0274(7) 0.328(8) Uani 0.7 1 d D . P A 1
C1A C 0.8824(13) 0.6160(17) 0.0101(10) 0.111(5) Uani 0.3 1 d D U P A 2
C26B C 0.8975(15) 0.5674(16) -0.0360(10) 0.144(5) Uani 0.3 1 d D U P A 2
F5B F 0.9528(19) 0.5083(18) -0.0340(12) 0.244(9) Uani 0.3 1 d D . P A 2
F6B F 0.9205(19) 0.6073(18) -0.0792(9) 0.226(8) Uani 0.3 1 d D . P A 2
F4B F 0.8339(19) 0.531(2) -0.0595(14) 0.252(11) Uani 0.3 1 d D . P A 2
C2A C 0.9287(19) 0.6136(17) 0.0559(11) 0.095(5) Uani 0.3 1 d . U P A 2
H2A H 0.977855 0.587095 0.053014 0.115 Uiso 0.3 1 calc R U P A 2


_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
Ce1 O2 2.361(4) . ?
Ce1 O2 2.361(4) 3_655 ?
Ce1 O2 2.361(4) 4_565 ?
Ce1 O2 2.361(4) 2_665 ?
Ce1 O3 2.372(5) 4_565 ?
Ce1 O3 2.372(5) 3_655 ?
Ce1 O3 2.372(5) 2_665 ?
Ce1 O3 2.372(5) . ?
Ce2 O4 2.448(6) . ?
Ce2 O4 2.448(6) 2_665 ?
Ce2 O4 2.448(6) 3_655 ?
Ce2 O4 2.448(6) 4_565 ?
Ce2 O1 2.478(7) 4_565 ?
Ce2 O1 2.478(7) 3_655 ?
Ce2 O1 2.478(7) 2_665 ?
Ce2 O1 2.478(7) . ?
O2 C12 1.210(7) . ?
O4 C6 1.237(9) . ?
O3 C1A 1.267(18) . ?
O3 C1 1.286(11) . ?
O1 C7 1.274(12) . ?
F1 C25 1.25(2) . ?
F2 C25 1.209(18) . ?
F3 C25 1.28(2) . ?
C1 C26A 1.349(5) . ?
C1 C2B 1.442(16) . ?
C2B C12 1.437(14) . ?
C2B H2B 0.9300 . ?
C3 C22 1.370(9) . ?
C3 C5 1.412(11) . ?
C3 H3 0.9300 . ?
C4 C14 1.376(10) . ?
C4 C19 1.399(10) . ?
C4 H4 0.9300 . ?
C5 C10 1.358(11) . ?
C5 H5 0.9300 . ?
C6 C13 1.414(10) . ?
C6 C24 1.470(10) . ?
C7 C13 1.343(13) . ?
C7 C25 1.460(16) . ?
C8 C24 1.384(10) . ?
C8 C14 1.392(11) . ?
C8 H8 0.9300 . ?
C9 C21 1.371(10) . ?
C9 C18 1.384(9) . ?
C9 H9 0.9300 . ?
C10 C16 1.412(10) . ?
C10 H10 0.9300 . ?
C11 C23 1.377(9) . ?
C11 C15 1.388(9) . ?
C11 H11 0.9300 . ?
C12 C2A 1.45(3) . ?
C12 C16 1.498(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C21 1.363(10) . ?
C15 C22 1.475(10) . ?
C16 C17 1.380(10) . ?
C17 C22 1.410(9) . ?
C17 H17 0.9300 . ?
C18 C23 1.391(9) . ?
C18 C19 1.477(9) . ?
C19 C20 1.385(10) . ?
C20 C24 1.380(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C26A F5A 1.349(5) . ?
C26A F4A 1.349(5) . ?
C26A F6A 1.349(5) . ?
C1A C2A 1.35(3) . ?
C1A C26B 1.403(18) . ?
C26B F6B 1.30(3) . ?
C26B F4B 1.341(19) . ?
C26B F5B 1.345(18) . ?
C2A H2A 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
O2 Ce1 O2 73.68(9) . 3_655 ?
O2 Ce1 O2 73.68(9) . 4_565 ?
O2 Ce1 O2 116.0(2) 3_655 4_565 ?
O2 Ce1 O2 116.0(2) . 2_665 ?
O2 Ce1 O2 73.68(9) 3_655 2_665 ?
O2 Ce1 O2 73.68(9) 4_565 2_665 ?
O2 Ce1 O3 135.26(18) . 4_565 ?
O2 Ce1 O3 148.17(18) 3_655 4_565 ?
O2 Ce1 O3 71.49(16) 4_565 4_565 ?
O2 Ce1 O3 79.73(18) 2_665 4_565 ?
O2 Ce1 O3 79.73(18) . 3_655 ?
O2 Ce1 O3 71.49(16) 3_655 3_655 ?
O2 Ce1 O3 148.17(18) 4_565 3_655 ?
O2 Ce1 O3 135.26(18) 2_665 3_655 ?
O3 Ce1 O3 119.8(3) 4_565 3_655 ?
O2 Ce1 O3 148.17(18) . 2_665 ?
O2 Ce1 O3 79.73(18) 3_655 2_665 ?
O2 Ce1 O3 135.26(18) 4_565 2_665 ?
O2 Ce1 O3 71.49(16) 2_665 2_665 ?
O3 Ce1 O3 75.41(12) 4_565 2_665 ?
O3 Ce1 O3 75.41(12) 3_655 2_665 ?
O2 Ce1 O3 71.48(16) . . ?
O2 Ce1 O3 135.26(18) 3_655 . ?
O2 Ce1 O3 79.73(18) 4_565 . ?
O2 Ce1 O3 148.17(18) 2_665 . ?
O3 Ce1 O3 75.42(12) 4_565 . ?
O3 Ce1 O3 75.41(12) 3_655 . ?
O3 Ce1 O3 119.8(3) 2_665 . ?
O4 Ce2 O4 117.8(2) . 2_665 ?
O4 Ce2 O4 74.53(11) . 3_655 ?
O4 Ce2 O4 74.53(11) 2_665 3_655 ?
O4 Ce2 O4 74.53(11) . 4_565 ?
O4 Ce2 O4 74.53(11) 2_665 4_565 ?
O4 Ce2 O4 117.8(2) 3_655 4_565 ?
O4 Ce2 O1 84.7(2) . 4_565 ?
O4 Ce2 O1 129.8(2) 2_665 4_565 ?
O4 Ce2 O1 154.3(2) 3_655 4_565 ?
O4 Ce2 O1 69.3(2) 4_565 4_565 ?
O4 Ce2 O1 129.8(2) . 3_655 ?
O4 Ce2 O1 84.7(2) 2_665 3_655 ?
O4 Ce2 O1 69.3(2) 3_655 3_655 ?
O4 Ce2 O1 154.3(2) 4_565 3_655 ?
O1 Ce2 O1 116.1(3) 4_565 3_655 ?
O4 Ce2 O1 154.3(2) . 2_665 ?
O4 Ce2 O1 69.3(2) 2_665 2_665 ?
O4 Ce2 O1 129.8(2) 3_655 2_665 ?
O4 Ce2 O1 84.7(2) 4_565 2_665 ?
O1 Ce2 O1 73.74(15) 4_565 2_665 ?
O1 Ce2 O1 73.74(15) 3_655 2_665 ?
O4 Ce2 O1 69.3(2) . . ?
O4 Ce2 O1 154.3(2) 2_665 . ?
O4 Ce2 O1 84.7(2) 3_655 . ?
O4 Ce2 O1 129.8(2) 4_565 . ?
O1 Ce2 O1 73.74(15) 4_565 . ?
O1 Ce2 O1 73.74(15) 3_655 . ?
O1 Ce2 O1 116.1(3) 2_665 . ?
C12 O2 Ce1 139.5(5) . . ?
C6 O4 Ce2 142.2(5) . . ?
C1A O3 Ce1 130.6(11) . . ?
C1 O3 Ce1 131.9(6) . . ?
C7 O1 Ce2 132.8(6) . . ?
O3 C1 C26A 114.1(9) . . ?
O3 C1 C2B 126.3(9) . . ?
C26A C1 C2B 119.4(10) . . ?
C12 C2B C1 119.7(11) . . ?
C12 C2B H2B 120.2 . . ?
C1 C2B H2B 120.2 . . ?
C22 C3 C5 120.7(7) . . ?
C22 C3 H3 119.6 . . ?
C5 C3 H3 119.6 . . ?
C14 C4 C19 122.4(8) . . ?
C14 C4 H4 118.8 . . ?
C19 C4 H4 118.8 . . ?
C10 C5 C3 120.2(7) . . ?
C10 C5 H5 119.9 . . ?
C3 C5 H5 119.9 . . ?
O4 C6 C13 120.3(8) . . ?
O4 C6 C24 117.2(7) . . ?
C13 C6 C24 122.4(8) . . ?
O1 C7 C13 129.7(10) . . ?
O1 C7 C25 111.6(12) . . ?
C13 C7 C25 118.6(13) . . ?
C24 C8 C14 122.0(8) . . ?
C24 C8 H8 119.0 . . ?
C14 C8 H8 119.0 . . ?
C21 C9 C18 121.2(7) . . ?
C21 C9 H9 119.4 . . ?
C18 C9 H9 119.4 . . ?
C5 C10 C16 120.7(8) . . ?
C5 C10 H10 119.6 . . ?
C16 C10 H10 119.6 . . ?
C23 C11 C15 120.2(7) . . ?
C23 C11 H11 119.9 . . ?
C15 C11 H11 119.9 . . ?
O2 C12 C2B 123.0(8) . . ?
O2 C12 C2A 117.3(13) . . ?
O2 C12 C16 117.6(6) . . ?
C2B C12 C16 117.6(8) . . ?
C2A C12 C16 119.9(13) . . ?
C7 C13 C6 125.7(10) . . ?
C7 C13 H13 117.1 . . ?
C6 C13 H13 117.1 . . ?
C4 C14 C8 118.2(8) . . ?
C4 C14 H14 120.9 . . ?
C8 C14 H14 120.9 . . ?
C21 C15 C11 118.5(7) . . ?
C21 C15 C22 121.4(7) . . ?
C11 C15 C22 119.9(7) . . ?
C17 C16 C10 117.8(7) . . ?
C17 C16 C12 118.3(6) . . ?
C10 C16 C12 123.8(7) . . ?
C16 C17 C22 122.4(6) . . ?
C16 C17 H17 118.8 . . ?
C22 C17 H17 118.8 . . ?
C9 C18 C23 117.1(7) . . ?
C9 C18 C19 122.2(7) . . ?
C23 C18 C19 120.6(6) . . ?
C20 C19 C4 116.4(7) . . ?
C20 C19 C18 120.4(7) . . ?
C4 C19 C18 123.1(7) . . ?
C24 C20 C19 123.7(8) . . ?
C24 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C15 C21 C9 121.5(7) . . ?
C15 C21 H21 119.3 . . ?
C9 C21 H21 119.3 . . ?
C3 C22 C17 118.0(7) . . ?
C3 C22 C15 122.7(7) . . ?
C17 C22 C15 119.3(6) . . ?
C11 C23 C18 121.4(7) . . ?
C11 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C20 C24 C8 117.3(8) . . ?
C20 C24 C6 119.1(7) . . ?
C8 C24 C6 123.5(7) . . ?
F2 C25 F1 100.6(13) . . ?
F2 C25 F3 100.1(18) . . ?
F1 C25 F3 104.3(15) . . ?
F2 C25 C7 117.3(15) . . ?
F1 C25 C7 113.9(17) . . ?
F3 C25 C7 118.1(13) . . ?
F5A C26A F4A 99.8(6) . . ?
F5A C26A F6A 99.9(6) . . ?
F4A C26A F6A 99.8(6) . . ?
F5A C26A C1 120.1(9) . . ?
F4A C26A C1 117.1(9) . . ?
F6A C26A C1 116.6(9) . . ?
O3 C1A C2A 124(2) . . ?
O3 C1A C26B 110.5(17) . . ?
C2A C1A C26B 122(2) . . ?
F6B C26B F4B 97(2) . . ?
F6B C26B F5B 102(2) . . ?
F4B C26B F5B 103(2) . . ?
F6B C26B C1A 114(2) . . ?
F4B C26B C1A 117(2) . . ?
F5B C26B C1A 121(2) . . ?
C1A C2A C12 126(2) . . ?
C1A C2A H2A 116.8 . . ?
C12 C2A H2A 116.8 . . ?

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
Ce1 O3 C1 C26A 160.6(6) . . . . ?
Ce1 O3 C1 C2B -23.8(19) . . . . ?
O3 C1 C2B C12 -7(2) . . . . ?
C26A C1 C2B C12 168.1(11) . . . . ?
C22 C3 C5 C10 -0.2(16) . . . . ?
Ce2 O4 C6 C13 -2.1(14) . . . . ?
Ce2 O4 C6 C24 179.5(6) . . . . ?
Ce2 O1 C7 C13 0.0(18) . . . . ?
Ce2 O1 C7 C25 -176.0(10) . . . . ?
C3 C5 C10 C16 3.3(16) . . . . ?
Ce1 O2 C12 C2B -14.3(14) . . . . ?
Ce1 O2 C12 C2A 27.1(18) . . . . ?
Ce1 O2 C12 C16 -178.5(5) . . . . ?
C1 C2B C12 O2 26.1(17) . . . . ?
C1 C2B C12 C16 -169.7(10) . . . . ?
O1 C7 C13 C6 -2.2(18) . . . . ?
C25 C7 C13 C6 173.6(12) . . . . ?
O4 C6 C13 C7 3.0(14) . . . . ?
C24 C6 C13 C7 -178.6(9) . . . . ?
C19 C4 C14 C8 0.3(11) . . . . ?
C24 C8 C14 C4 -1.3(12) . . . . ?
C23 C11 C15 C21 3.2(11) . . . . ?
C23 C11 C15 C22 -172.1(7) . . . . ?
C5 C10 C16 C17 -4.9(15) . . . . ?
C5 C10 C16 C12 179.1(9) . . . . ?
O2 C12 C16 C17 0.4(11) . . . . ?
C2B C12 C16 C17 -164.7(9) . . . . ?
C2A C12 C16 C17 154.1(15) . . . . ?
O2 C12 C16 C10 176.3(8) . . . . ?
C2B C12 C16 C10 11.2(13) . . . . ?
C2A C12 C16 C10 -30.0(19) . . . . ?
C10 C16 C17 C22 3.8(12) . . . . ?
C12 C16 C17 C22 179.9(7) . . . . ?
C21 C9 C18 C23 4.4(12) . . . . ?
C21 C9 C18 C19 -173.2(7) . . . . ?
C14 C4 C19 C20 1.3(11) . . . . ?
C14 C4 C19 C18 177.3(7) . . . . ?
C9 C18 C19 C20 139.7(8) . . . . ?
C23 C18 C19 C20 -37.8(10) . . . . ?
C9 C18 C19 C4 -36.2(11) . . . . ?
C23 C18 C19 C4 146.3(7) . . . . ?
C4 C19 C20 C24 -2.1(10) . . . . ?
C18 C19 C20 C24 -178.2(6) . . . . ?
C11 C15 C21 C9 -1.9(12) . . . . ?
C22 C15 C21 C9 173.3(7) . . . . ?
C18 C9 C21 C15 -2.0(13) . . . . ?
C5 C3 C22 C17 -1.0(13) . . . . ?
C5 C3 C22 C15 176.9(8) . . . . ?
C16 C17 C22 C3 -0.9(12) . . . . ?
C16 C17 C22 C15 -178.8(7) . . . . ?
C21 C15 C22 C3 143.5(8) . . . . ?
C11 C15 C22 C3 -41.4(11) . . . . ?
C21 C15 C22 C17 -38.7(11) . . . . ?
C11 C15 C22 C17 136.4(7) . . . . ?
C15 C11 C23 C18 -0.7(12) . . . . ?
C9 C18 C23 C11 -3.1(11) . . . . ?
C19 C18 C23 C11 174.6(7) . . . . ?
C19 C20 C24 C8 1.2(10) . . . . ?
C19 C20 C24 C6 -175.4(7) . . . . ?
C14 C8 C24 C20 0.5(11) . . . . ?
C14 C8 C24 C6 177.0(7) . . . . ?
O4 C6 C24 C20 -11.3(10) . . . . ?
C13 C6 C24 C20 170.2(7) . . . . ?
O4 C6 C24 C8 172.3(7) . . . . ?
C13 C6 C24 C8 -6.2(12) . . . . ?
O1 C7 C25 F2 59(2) . . . . ?
C13 C7 C25 F2 -117.5(19) . . . . ?
O1 C7 C25 F1 -58.1(19) . . . . ?
C13 C7 C25 F1 125.4(16) . . . . ?
O1 C7 C25 F3 179.0(17) . . . . ?
C13 C7 C25 F3 3(2) . . . . ?
O3 C1 C26A F5A -178.4(9) . . . . ?
C2B C1 C26A F5A 5.6(16) . . . . ?
O3 C1 C26A F4A -57.2(13) . . . . ?
C2B C1 C26A F4A 126.8(12) . . . . ?
O3 C1 C26A F6A 60.8(13) . . . . ?
C2B C1 C26A F6A -115.1(13) . . . . ?
Ce1 O3 C1A C2A 35(4) . . . . ?
Ce1 O3 C1A C26B -163.4(15) . . . . ?
O3 C1A C26B F6B 86(3) . . . . ?
C2A C1A C26B F6B -112(3) . . . . ?
O3 C1A C26B F4B -26(4) . . . . ?
C2A C1A C26B F4B 136(3) . . . . ?
O3 C1A C26B F5B -153(3) . . . . ?
C2A C1A C26B F5B 9(5) . . . . ?
O3 C1A C2A C12 -7(5) . . . . ?
C26B C1A C2A C12 -167(3) . . . . ?
O2 C12 C2A C1A -23(4) . . . . ?
C16 C12 C2A C1A -176(3) . . . . ?

_refine_diff_density_max         0.805
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.076


# start Validation Reply Form
_vrf_PLAT910_                    
;
PROBLEM:  Missing # of FCF Reflection(s) Below Th(Min) ...         14 
RESPONSE: Theta min = 3.05 deg. Data completeness and R1 factor 
are good enough fro the structural assignment.             
;
# end Validation Reply Form

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1966254'
loop_
_audit_author_name
_audit_author_address
'Peng Chen'
;Heilongjiang Univ
China
;
_audit_update_record             
;
2020-01-25 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_date             2020-01-25
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ??'C104
_chemical_formula_sum            'C122 H108 Cl4 Dy2 F24 N2 O20'
_chemical_formula_weight         2844.90

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

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

_cell_length_a                   16.5220(4)
_cell_length_b                   16.5220(4)
_cell_length_c                   24.3248(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6640.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    4135
_cell_measurement_theta_min      3.2195
_cell_measurement_theta_max      29.0410

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             2860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.292
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18427
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.226
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6800
_reflns_number_gt                3853
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
# The -CF3 groups in 2 were found with relatively larger Ueq values, 
# which might be owing to their higher thermal motion and the disorder. 
# F1-F6 atoms had been modelled as disordered with the equivalent 
# occupancy. Also, large void had been detected among the host 
# structure. The solvents were hardly located and 
# they had been treated as a diffuse contribution to the overall 
# scattering without specific atom positions by squeeze/platon.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0971P)²+9.3138P] 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         6800
_refine_ls_number_parameters     325
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.2177
_refine_ls_wR_factor_gt          0.1781
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.057
_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 0.250000 0.250000 0.05778(2) 0.0630(2) Uani 1 4 d S T P . .
Dy2 Dy 0.250000 0.250000 0.58645(3) 0.0958(3) Uani 1 4 d S T P . .
O1 O 0.3526(4) 0.3123(4) 0.5351(2) 0.0977(17) Uani 1 1 d . . . . .
O2 O 0.3693(5) 0.2446(4) 0.6394(2) 0.112(2) Uani 1 1 d . . . . .
O3 O 0.2053(3) 0.3610(2) 0.10900(16) 0.0635(11) Uani 1 1 d . . . . .
O4 O 0.1443(3) 0.3099(3) 0.00772(18) 0.0892(15) Uani 1 1 d . . . . .
C1 C 0.4942(7) 0.2612(8) 0.6839(5) 0.175(7) Uani 1 1 d D . . . .
C2 C 0.0892(7) 0.4067(7) 0.0681(4) 0.152(5) Uani 1 1 d . . . . .
H2A H 0.044507 0.440331 0.072490 0.183 Uiso 1 1 calc R U . . .
C3 C 0.1439(5) 0.5745(5) 0.2439(3) 0.096(3) Uani 1 1 d . . . . .
H3A H 0.142670 0.610400 0.273324 0.115 Uiso 1 1 calc R U . . .
C4 C 0.0819(6) 0.5769(5) 0.2029(4) 0.114(3) Uani 1 1 d . . . . .
H4A H 0.040157 0.614380 0.205905 0.137 Uiso 1 1 calc R U . . .
C5 C 0.2474(5) 0.5164(5) 0.3370(3) 0.082(2) Uani 1 1 d . . . . .
H5A H 0.195239 0.531837 0.346813 0.099 Uiso 1 1 calc R U . . .
C6 C 0.4695(6) 0.3124(6) 0.5874(3) 0.102(3) Uani 1 1 d . . . . .
H6A H 0.523739 0.327262 0.588242 0.122 Uiso 1 1 calc R U . . .
C7 C 0.4400(5) 0.4494(4) 0.4079(3) 0.0701(18) Uani 1 1 d . . . . .
C8 C 0.4609(5) 0.3763(4) 0.4941(3) 0.0711(18) Uani 1 1 d . . . . .
C9 C 0.4107(5) 0.4056(4) 0.4529(3) 0.0737(18) Uani 1 1 d . . . . .
H9A H 0.355361 0.395744 0.455289 0.088 Uiso 1 1 calc R U . . .
C10 C 0.5214(5) 0.4639(5) 0.4053(3) 0.086(2) Uani 1 1 d . . . . .
H10A H 0.542887 0.492295 0.375706 0.103 Uiso 1 1 calc R U . . .
C11 C 0.1439(5) 0.4678(4) 0.1542(3) 0.078(2) Uani 1 1 d . . . . .
C12 C 0.3815(4) 0.4755(4) 0.3648(3) 0.0705(17) Uani 1 1 d . . . . .
C13 C 0.3047(5) 0.4990(5) 0.3773(3) 0.083(2) Uani 1 1 d . . . . .
H13A H 0.289989 0.503677 0.414051 0.100 Uiso 1 1 calc R U . . .
C14 C 0.2049(5) 0.5191(4) 0.2395(3) 0.0759(19) Uani 1 1 d . . . . .
C15 C 0.3475(5) 0.4909(5) 0.2699(3) 0.084(2) Uani 1 1 d . . . . .
H15A H 0.363200 0.488951 0.233200 0.101 Uiso 1 1 calc R U . . .
C16 C 0.5429(5) 0.3929(5) 0.4898(3) 0.087(2) Uani 1 1 d . . . . .
H16A H 0.578264 0.374106 0.516691 0.104 Uiso 1 1 calc R U . . .
C17 C 0.2043(4) 0.4647(4) 0.1943(3) 0.0707(19) Uani 1 1 d . . . . .
H17A H 0.245032 0.426184 0.191367 0.085 Uiso 1 1 calc R U . . .
C18 C 0.2687(5) 0.5105(4) 0.2827(3) 0.078(2) Uani 1 1 d . . . . .
C19 C 0.0922(8) 0.3582(6) 0.0234(4) 0.143(4) Uani 1 1 d D U . . .
C20 C 0.1498(5) 0.4091(4) 0.1080(3) 0.083(2) Uani 1 1 d . . . . .
C21 C 0.4242(5) 0.3317(4) 0.5400(3) 0.078(2) Uani 1 1 d . . . . .
C22 C 0.4376(6) 0.2725(6) 0.6330(3) 0.095(3) Uani 1 1 d D . . . .
C23 C 0.5721(5) 0.4360(5) 0.4469(4) 0.092(2) Uani 1 1 d . . . . .
H23A H 0.627157 0.447359 0.445156 0.111 Uiso 1 1 calc R U . . .
C24 C 0.0833(6) 0.5253(5) 0.1599(3) 0.107(3) Uani 1 1 d . . . . .
H24A H 0.042677 0.528349 0.133489 0.128 Uiso 1 1 calc R U . . .
C25 C 0.4037(5) 0.4742(5) 0.3105(3) 0.085(2) Uani 1 1 d . . . . .
H25A H 0.456813 0.462022 0.300893 0.102 Uiso 1 1 calc R U . . .
C26 C 0.0262(8) 0.3713(8) -0.0212(6) 0.217(5) Uani 1 1 d D U . . .
F4 F -0.0451(8) 0.3914(12) 0.0070(5) 0.233(4) Uani 0.5 1 d D U P A 1
F5 F 0.0504(10) 0.4401(11) -0.0523(6) 0.233(4) Uani 0.5 1 d D U P A 1
F6 F 0.0116(11) 0.3137(10) -0.0572(6) 0.233(4) Uani 0.5 1 d D U P A 1
F6' F -0.0092(10) 0.2889(9) -0.0210(6) 0.233(4) Uani 0.5 1 d D U P A 2
F5' F 0.0551(9) 0.3820(13) -0.0718(6) 0.233(4) Uani 0.5 1 d D U P A 2
F4' F -0.0406(10) 0.4193(11) -0.0144(6) 0.233(4) Uani 0.5 1 d D U P A 2
F1' F 0.4545(8) 0.2562(11) 0.7294(5) 0.183(3) Uani 0.5 1 d D U P B 1
F2' F 0.5378(11) 0.1928(9) 0.6750(5) 0.183(3) Uani 0.5 1 d D U P B 1
F3' F 0.5513(10) 0.3241(9) 0.6884(6) 0.183(3) Uani 0.5 1 d D U P B 1
F1 F 0.4817(10) 0.1857(8) 0.7049(6) 0.183(3) Uani 0.5 1 d D U P B 2
F2 F 0.4695(10) 0.3187(9) 0.7204(6) 0.183(3) Uani 0.5 1 d D U P B 2
F3 F 0.5740(8) 0.2709(12) 0.6720(5) 0.183(3) Uani 0.5 1 d D U P B 2


_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 O3 2.337(4) 4 ?
Dy1 O3 2.337(4) 3 ?
Dy1 O3 2.337(4) 2 ?
Dy1 O3 2.337(4) . ?
Dy1 O4 2.348(5) 3 ?
Dy1 O4 2.348(5) 4 ?
Dy1 O4 2.348(5) 2 ?
Dy1 O4 2.348(5) . ?
Dy2 O1 2.343(6) 2 ?
Dy2 O1 2.343(6) 4 ?
Dy2 O1 2.343(6) 3 ?
Dy2 O1 2.344(6) . ?
Dy2 O2 2.357(7) 3 ?
Dy2 O2 2.357(7) 4 ?
Dy2 O2 2.357(7) 2 ?
Dy2 O2 2.357(7) . ?
O1 C21 1.231(9) . ?
O2 C22 1.228(11) . ?
O3 C20 1.213(7) . ?
O4 C19 1.233(10) . ?
C1 F1' 1.289(13) . ?
C1 F2' 1.357(13) . ?
C1 F3 1.359(13) . ?
C1 F1 1.363(13) . ?
C1 F2 1.363(13) . ?
C1 F3' 1.408(14) . ?
C1 C22 1.563(12) . ?
C2 C19 1.352(12) . ?
C2 C20 1.394(11) . ?
C3 C14 1.365(9) . ?
C3 C4 1.430(11) . ?
C4 C24 1.349(11) . ?
C5 C18 1.371(9) . ?
C5 C13 1.393(10) . ?
C6 C22 1.395(12) . ?
C6 C21 1.411(10) . ?
C7 C10 1.368(10) . ?
C7 C9 1.397(9) . ?
C7 C12 1.490(9) . ?
C8 C16 1.386(10) . ?
C8 C9 1.389(9) . ?
C8 C21 1.469(10) . ?
C10 C23 1.391(11) . ?
C11 C24 1.388(10) . ?
C11 C17 1.396(10) . ?
C11 C20 1.488(9) . ?
C12 C13 1.361(10) . ?
C12 C25 1.372(9) . ?
C14 C17 1.420(9) . ?
C14 C18 1.495(10) . ?
C15 C18 1.375(10) . ?
C15 C25 1.384(10) . ?
C16 C23 1.353(11) . ?
C19 C26 1.555(13) . ?
C26 F6 1.315(14) . ?
C26 F5' 1.334(14) . ?
C26 F4' 1.368(14) . ?
C26 F4 1.402(14) . ?
C26 F5 1.423(15) . ?
C26 F6' 1.481(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O3 115.57(19) 4 3 ?
O3 Dy1 O3 73.49(9) 4 2 ?
O3 Dy1 O3 73.49(9) 3 2 ?
O3 Dy1 O3 73.49(9) 4 . ?
O3 Dy1 O3 73.49(9) 3 . ?
O3 Dy1 O3 115.57(19) 2 . ?
O3 Dy1 O4 147.41(18) 4 3 ?
O3 Dy1 O4 73.16(16) 3 3 ?
O3 Dy1 O4 79.98(17) 2 3 ?
O3 Dy1 O4 136.62(17) . 3 ?
O3 Dy1 O4 73.16(16) 4 4 ?
O3 Dy1 O4 147.41(18) 3 4 ?
O3 Dy1 O4 136.62(17) 2 4 ?
O3 Dy1 O4 79.98(17) . 4 ?
O4 Dy1 O4 117.5(2) 3 4 ?
O3 Dy1 O4 79.98(17) 4 2 ?
O3 Dy1 O4 136.62(17) 3 2 ?
O3 Dy1 O4 73.16(16) 2 2 ?
O3 Dy1 O4 147.41(18) . 2 ?
O4 Dy1 O4 74.40(11) 3 2 ?
O4 Dy1 O4 74.40(11) 4 2 ?
O3 Dy1 O4 136.62(17) 4 . ?
O3 Dy1 O4 79.99(17) 3 . ?
O3 Dy1 O4 147.41(18) 2 . ?
O3 Dy1 O4 73.16(16) . . ?
O4 Dy1 O4 74.40(11) 3 . ?
O4 Dy1 O4 74.40(11) 4 . ?
O4 Dy1 O4 117.5(2) 2 . ?
O1 Dy2 O1 73.50(12) 2 4 ?
O1 Dy2 O1 73.50(12) 2 3 ?
O1 Dy2 O1 115.6(3) 4 3 ?
O1 Dy2 O1 115.6(3) 2 . ?
O1 Dy2 O1 73.50(12) 4 . ?
O1 Dy2 O1 73.50(12) 3 . ?
O1 Dy2 O2 133.3(2) 2 3 ?
O1 Dy2 O2 151.6(2) 4 3 ?
O1 Dy2 O2 72.7(2) 3 3 ?
O1 Dy2 O2 84.1(2) . 3 ?
O1 Dy2 O2 84.1(2) 2 4 ?
O1 Dy2 O2 72.7(2) 4 4 ?
O1 Dy2 O2 151.6(2) 3 4 ?
O1 Dy2 O2 133.3(2) . 4 ?
O2 Dy2 O2 113.7(3) 3 4 ?
O1 Dy2 O2 72.7(2) 2 2 ?
O1 Dy2 O2 133.3(2) 4 2 ?
O1 Dy2 O2 84.1(2) 3 2 ?
O1 Dy2 O2 151.6(2) . 2 ?
O2 Dy2 O2 72.61(15) 3 2 ?
O2 Dy2 O2 72.61(15) 4 2 ?
O1 Dy2 O2 151.6(2) 2 . ?
O1 Dy2 O2 84.1(2) 4 . ?
O1 Dy2 O2 133.3(2) 3 . ?
O1 Dy2 O2 72.7(2) . . ?
O2 Dy2 O2 72.61(15) 3 . ?
O2 Dy2 O2 72.61(15) 4 . ?
O2 Dy2 O2 113.7(3) 2 . ?
C21 O1 Dy2 139.3(5) . . ?
C22 O2 Dy2 133.2(5) . . ?
C20 O3 Dy1 137.9(4) . . ?
C19 O4 Dy1 129.1(6) . . ?
F1' C1 F2' 110.7(11) . . ?
F3 C1 F1 109.6(10) . . ?
F3 C1 F2 110.3(11) . . ?
F1 C1 F2 110.3(10) . . ?
F1' C1 F3' 108.8(11) . . ?
F2' C1 F3' 105.8(10) . . ?
F1' C1 C22 112.5(11) . . ?
F2' C1 C22 106.9(10) . . ?
F3 C1 C22 113.5(10) . . ?
F1 C1 C22 108.4(11) . . ?
F2 C1 C22 104.7(10) . . ?
F3' C1 C22 112.0(11) . . ?
C19 C2 C20 123.3(9) . . ?
C14 C3 C4 119.5(7) . . ?
C24 C4 C3 120.7(7) . . ?
C18 C5 C13 119.2(7) . . ?
C22 C6 C21 123.8(9) . . ?
C10 C7 C9 117.9(7) . . ?
C10 C7 C12 123.6(7) . . ?
C9 C7 C12 118.5(7) . . ?
C16 C8 C9 117.4(7) . . ?
C16 C8 C21 124.1(7) . . ?
C9 C8 C21 118.5(7) . . ?
C8 C9 C7 122.6(7) . . ?
C7 C10 C23 120.0(8) . . ?
C24 C11 C17 118.1(7) . . ?
C24 C11 C20 124.6(7) . . ?
C17 C11 C20 117.3(6) . . ?
C13 C12 C25 117.9(7) . . ?
C13 C12 C7 122.0(6) . . ?
C25 C12 C7 120.0(7) . . ?
C12 C13 C5 122.4(6) . . ?
C3 C14 C17 118.6(7) . . ?
C3 C14 C18 122.1(7) . . ?
C17 C14 C18 119.2(6) . . ?
C18 C15 C25 121.4(7) . . ?
C23 C16 C8 120.7(7) . . ?
C11 C17 C14 121.6(6) . . ?
C5 C18 C15 118.5(7) . . ?
C5 C18 C14 119.2(7) . . ?
C15 C18 C14 122.1(6) . . ?
O4 C19 C2 131.2(11) . . ?
O4 C19 C26 111.3(9) . . ?
C2 C19 C26 116.9(9) . . ?
O3 C20 C2 122.6(7) . . ?
O3 C20 C11 117.4(6) . . ?
C2 C20 C11 119.8(7) . . ?
O1 C21 C6 122.0(8) . . ?
O1 C21 C8 117.0(6) . . ?
C6 C21 C8 121.0(8) . . ?
O2 C22 C6 128.7(8) . . ?
O2 C22 C1 113.8(9) . . ?
C6 C22 C1 117.4(9) . . ?
C16 C23 C10 121.4(8) . . ?
C4 C24 C11 121.4(8) . . ?
C12 C25 C15 120.3(7) . . ?
F5' C26 F4' 108.8(12) . . ?
F6 C26 F4 110.1(12) . . ?
F6 C26 F5 105.9(12) . . ?
F4 C26 F5 108.0(11) . . ?
F5' C26 F6' 105.4(11) . . ?
F4' C26 F6' 102.4(11) . . ?
F6 C26 C19 119.4(12) . . ?
F5' C26 C19 114.3(12) . . ?
F4' C26 C19 124.3(12) . . ?
F4 C26 C19 106.3(10) . . ?
F5 C26 C19 106.6(10) . . ?
F6' C26 C19 98.4(10) . . ?

_refine_diff_density_max         1.264
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.084


# start Validation Reply Form
_vrf_PLAT910_                    
;
PROBLEM:  Missing # of FCF Reflection(s) Below Th(Min) ...         15
RESPONSE: Theta min = 3.22 deg. Data completeness and R1 factor 
are good enough fro the structural assignment.             
;
_vrf_PLAT973_                    
;
Problem: Check Calcd Positive Resid. Density on       Dy1       1.58 eA-3 
RESPONSE: The residual density on all heavy atoms is likely related to the quality of the data as indicated by the high wR2 value.
;


# end Validation Reply Form


