# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 1957973'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C74 H54 Dy2 F12 O14, C4 H10 O'
_chemical_formula_sum            'C78 H64 Dy2 F12 O15'
_chemical_formula_weight         1794.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.8548(4)
_cell_length_b                   13.8922(6)
_cell_length_c                   14.6209(6)
_cell_angle_alpha                117.058(4)
_cell_angle_beta                 91.633(3)
_cell_angle_gamma                110.919(3)
_cell_volume                     1785.09(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4200
_cell_measurement_theta_min      3.6920
_exptl_absorpt_coefficient_mu    11.932
_exptl_absorpt_correction_T_max  0.3816
_exptl_absorpt_correction_T_min  0.2677
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16813
_diffrn_reflns_theta_full        76.54
_diffrn_reflns_theta_max         76.54
_diffrn_reflns_theta_min         3.73
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6087
_reflns_number_total             7059
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         7059
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0575P)²+10.1008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1759
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C40
 1.5 with sigma of 0.02
 H27-H30
 2.11 with sigma of 0.02
 C33-C32 \\sim C32-C38 \\sim C38-C37 \\sim C37-C36 \\sim C36-C35 \\sim C35-C33
 with sigma of 0.02
 C33-C38 \\sim C38-C36 \\sim C36-C33 \\sim C32-C37 \\sim C37-C35 \\sim C35-C32
 with sigma of 0.02
3. Restrained planarity
 C32, C33, C35, C36, C37, C38
 with sigma of 0.1
4. Rigid bond restraints
 C33, C35
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C30, C31
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C35, C36
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C29, C34
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C37, C38
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C31, C32
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C36, C37
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Uiso/Uaniso restraints and constraints
Uanis(C39) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C40) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O8) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C32) \\sim Ueq: with sigma of 0.07 and sigma for terminal atoms of 0.14
Uanis(C35) \\sim Ueq: with sigma of 0.07 and sigma for terminal atoms of 0.14
Uanis(C37) \\sim Ueq: with sigma of 0.07 and sigma for terminal atoms of 0.14
Uanis(C34) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C31) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C38) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C30) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.1
Uanis(C36) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.1
6.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
 C21(H21), C23(H23), C27(H27), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38)
6.c Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C33,C34)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 0.41265(4) 0.33454(4) 0.45278(3) 0.04172(15) Uani 1 d . . 1 . . .
O1 O 0.3871(5) 0.5015(4) 0.4768(4) 0.0444(11) Uani 1 d . . 1 . . .
O7 O 0.3877(6) 0.6772(5) 0.4473(4) 0.0505(12) Uani 1 d . . 1 . . .
O3 O 0.3842(6) 0.3991(5) 0.6238(4) 0.0519(13) Uani 1 d . . 1 . . .
O5 O 0.5210(7) 0.2313(6) 0.3401(4) 0.0640(16) Uani 1 d . . 1 . . .
O6 O 0.3097(7) 0.2656(6) 0.2801(5) 0.0710(17) Uani 1 d . . 1 . . .
O4 O 0.3021(6) 0.1672(5) 0.4636(5) 0.0610(15) Uani 1 d . . 1 . . .
O2 O 0.1648(6) 0.3183(6) 0.4402(7) 0.080(2) Uani 1 d . . 1 . . .
F5 F 0.2953(12) -0.0313(8) 0.4578(12) 0.180(6) Uani 1 d . . 1 . . .
F4 F 0.1986(13) -0.0025(8) 0.5861(9) 0.159(4) Uani 1 d . . 1 . . .
F6 F 0.1024(11) -0.0422(7) 0.4401(9) 0.148(4) Uani 1 d . . 1 . . .
C1 C -0.1145(12) 0.4701(14) 0.3154(15) 0.122(6) Uani 1 d . . 1 . . .
H1A H -0.1128 0.5477 0.3410 0.184 Uiso 1 calc . . 1 GR . .
H1B H -0.1855 0.4251 0.3363 0.184 Uiso 1 calc . . 1 GR . .
H1C H -0.1306 0.4300 0.2398 0.184 Uiso 1 calc . . 1 GR . .
C2 C 0.0223(11) 0.4819(12) 0.3618(12) 0.094(4) Uani 1 d . . 1 . . .
C3 C 0.1393(10) 0.5762(9) 0.3814(9) 0.072(3) Uani 1 d . . 1 . . .
H3 H 0.1369 0.6346 0.3674 0.086 Uiso 1 calc . . 1 R . .
C4 C 0.2628(8) 0.5845(7) 0.4227(7) 0.0514(18) Uani 1 d . . 1 . . .
C5 C 0.2699(7) 0.4970(7) 0.4396(7) 0.0501(18) Uani 1 d . . 1 . . .
C6 C 0.1467(9) 0.4003(9) 0.4175(10) 0.074(3) Uani 1 d . . 1 . . .
C7 C 0.0251(11) 0.3945(11) 0.3799(13) 0.098(4) Uani 1 d . . 1 . . .
H7 H -0.0554 0.3310 0.3668 0.117 Uiso 1 calc . . 1 R . .
C8 C 0.0450(11) 0.2252(11) 0.4307(15) 0.118(6) Uani 1 d . . 1 . . .
H8A H -0.0065 0.1784 0.3590 0.176 Uiso 1 calc . . 1 GR . .
H8B H -0.0082 0.2583 0.4763 0.176 Uiso 1 calc . . 1 GR . .
H8C H 0.0685 0.1757 0.4505 0.176 Uiso 1 calc . . 1 GR . .
C9 C 0.3852(11) 0.7903(8) 0.4763(8) 0.067(2) Uani 1 d . . 1 . . .
H9A H 0.3306 0.8070 0.5270 0.100 Uiso 1 calc . . 1 GR . .
H9B H 0.3476 0.7879 0.4147 0.100 Uiso 1 calc . . 1 GR . .
H9C H 0.4759 0.8515 0.5065 0.100 Uiso 1 calc . . 1 GR . .
C10 C 0.2206(15) 0.0188(12) 0.5083(14) 0.097(4) Uani 1 d . . 1 . . .
C11 C 0.2755(9) 0.1505(8) 0.5411(9) 0.062(2) Uani 1 d . . 1 . . .
C12 C 0.2886(10) 0.2310(8) 0.6422(8) 0.065(2) Uani 1 d . . 1 . . .
H12 H 0.2605 0.2036 0.6888 0.078 Uiso 1 calc . . 1 R . .
C13 C 0.3437(8) 0.3562(8) 0.6811(7) 0.0524(19) Uani 1 d . . 1 . . .
C15 C 0.4045(12) 0.5621(9) 0.8256(8) 0.072(3) Uani 1 d . . 1 . . .
H15 H 0.4261 0.5871 0.7766 0.086 Uiso 1 calc . . 1 R . .
C16 C 0.4209(13) 0.6446(11) 0.9285(8) 0.082(3) Uani 1 d . . 1 . . .
H16 H 0.4528 0.7247 0.9486 0.098 Uiso 1 calc . . 1 R . .
C17 C 0.3895(11) 0.6084(12) 1.0039(8) 0.077(3) Uani 1 d . . 1 . . .
C18 C 0.4099(15) 0.6921(15) 1.1114(10) 0.102(4) Uani 1 d . . 1 . . .
H18 H 0.4454 0.7727 1.1334 0.123 Uiso 1 calc . . 1 R . .
C19 C 0.3780(17) 0.655(2) 1.1823(11) 0.116(6) Uani 1 d . . 1 . . .
H19 H 0.3917 0.7113 1.2527 0.139 Uiso 1 calc . . 1 R . .
C20 C 0.3254(15) 0.536(2) 1.1516(12) 0.124(7) Uani 1 d . . 1 . . .
H20 H 0.3038 0.5127 1.2015 0.148 Uiso 1 calc . . 1 R . .
C21 C 0.3042(12) 0.4511(15) 1.0472(10) 0.100(4) Uani 1 d . . 1 . . .
H21 H 0.2678 0.3708 1.0271 0.121 Uiso 1 calc . . 1 R . .
C22 C 0.3383(9) 0.4867(11) 0.9722(8) 0.069(3) Uani 1 d . . 1 . . .
C23 C 0.3217(9) 0.4059(10) 0.8666(8) 0.065(2) Uani 1 d . . 1 . . .
H23 H 0.2864 0.3253 0.8450 0.077 Uiso 1 calc . . 1 R . .
C24 C 0.3554(9) 0.4403(8) 0.7928(7) 0.056(2) Uani 1 d . . 1 . . .
C25 C 0.591(2) 0.1008(16) 0.2081(12) 0.120(6) Uani 1 d . . 1 . . .
C26 C 0.4971(13) 0.1653(9) 0.2420(7) 0.075(3) Uani 1 d . . 1 . . .
C27 C 0.4068(15) 0.1444(10) 0.1666(8) 0.094(4) Uani 1 d . . 1 . . .
H27 H 0.4041 0.0931 0.0972 0.113 Uiso 1 calc . . 1 DR . .
C28 C 0.3118(13) 0.1972(8) 0.1863(8) 0.083(4) Uani 1 d . . 1 . . .
C29 C 0.2238(10) 0.1707(8) 0.0923(6) 0.125(6) Uani 1 d . . 1 . U .
C30 C 0.2400(10) 0.1129(9) -0.0098(7) 0.153(7) Uani 1 d . . 1 G U .
H30 H 0.3141 0.0938 -0.0213 0.184 Uiso 1 calc . . 1 DR . .
C31 C 0.1455(10) 0.0836(9) -0.0948(5) 0.139(6) Uani 1 d . . 1 G U .
H31 H 0.1564 0.0450 -0.1632 0.167 Uiso 1 calc . . 1 R . .
C32 C 0.0348(9) 0.1121(9) -0.0777(6) 0.104(4) Uani 1 d . . 1 DG U .
C33 C 0.0185(9) 0.1699(9) 0.0245(8) 0.133(6) Uani 1 d . . 1 DG U .
C34 C 0.1130(11) 0.1992(8) 0.1095(6) 0.159(8) Uani 1 d . . 1 G U .
H34 H 0.1021 0.2378 0.1779 0.191 Uiso 1 calc . . 1 R . .
C35 C -0.0897(16) 0.1973(16) 0.0409(13) 0.168(8) Uani 1 d . . 1 D U .
H35 H -0.1036 0.2341 0.1085 0.201 Uiso 1 calc . . 1 R . .
C36 C -0.180(2) 0.168(3) -0.0475(16) 0.241(14) Uani 1 d . . 1 D U .
H36 H -0.2544 0.1871 -0.0378 0.289 Uiso 1 calc . . 1 R . .
C37 C -0.1618(18) 0.1128(19) -0.1481(15) 0.188(9) Uani 1 d . . 1 D U .
H37 H -0.2212 0.0987 -0.2043 0.225 Uiso 1 calc . . 1 R . .
C38 C -0.0578(17) 0.0778(17) -0.1670(12) 0.183(9) Uani 1 d . . 1 D U .
H38 H -0.0492 0.0340 -0.2351 0.220 Uiso 1 calc . . 1 R . .
C39 C -0.0267(18) 0.360(2) 0.830(2) 0.225(16) Uani 1 d . . 1 D U .
H39A H -0.0696 0.3466 0.7647 0.337 Uiso 1 calc . . 1 GR . .
H39B H -0.0890 0.3092 0.8513 0.337 Uiso 1 calc . . 1 GR . .
H39C H 0.0520 0.3434 0.8218 0.337 Uiso 1 calc . . 1 GR . .
C40 C 0.013(2) 0.481(3) 0.909(2) 0.172(10) Uani 1 d . . 1 D U .
H40A H 0.1070 0.5254 0.9135 0.206 Uiso 1 calc . . 1 R . .
H40B H -0.0403 0.5127 0.8862 0.206 Uiso 1 calc . . 1 R . .
F2 F 0.5589(18) 0.0210(13) 0.2406(14) 0.216(7) Uani 1 d . . 1 . . .
F1 F 0.7091(14) 0.1578(14) 0.2527(15) 0.244(10) Uani 1 d . . 1 . . .
F3 F 0.571(2) 0.0335(17) 0.1128(8) 0.268(10) Uani 1 d . . 1 . . .
O8 O 0.0000 0.5000 1.0000 0.248(15) Uani 1 d . . 2 S TU 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 Dy1 3.8062(8) 2_666 ?
Dy1 O1 2.303(5) . ?
Dy1 O1 2.275(5) 2_666 ?
Dy1 O7 2.673(5) 2_666 ?
Dy1 O3 2.314(5) . ?
Dy1 O5 2.306(5) . ?
Dy1 O6 2.327(6) . ?
Dy1 O4 2.286(5) . ?
Dy1 O2 2.612(6) . ?
O1 Dy1 2.275(5) 2_666 ?
O1 C5 1.338(9) . ?
O7 Dy1 2.673(5) 2_666 ?
O7 C4 1.389(10) . ?
O7 C9 1.440(9) . ?
O3 C13 1.241(9) . ?
O5 C26 1.256(11) . ?
O6 C28 1.271(13) . ?
O4 C11 1.276(11) . ?
O2 C6 1.396(11) . ?
O2 C8 1.418(11) . ?
F5 C10 1.287(15) . ?
F4 C10 1.308(17) . ?
F6 C10 1.319(18) . ?
C1 C2 1.536(14) . ?
C2 C3 1.364(16) . ?
C2 C7 1.364(17) . ?
C3 C4 1.398(12) . ?
C4 C5 1.373(11) . ?
C5 C6 1.412(12) . ?
C6 C7 1.376(14) . ?
C10 C11 1.530(14) . ?
C11 C12 1.352(14) . ?
C12 C13 1.430(12) . ?
C13 C24 1.481(13) . ?
C15 C16 1.371(14) . ?
C15 C24 1.407(13) . ?
C16 C17 1.410(15) . ?
C17 C18 1.416(16) . ?
C17 C22 1.409(17) . ?
C18 C19 1.35(2) . ?
C19 C20 1.38(2) . ?
C20 C21 1.39(2) . ?
C21 C22 1.405(14) . ?
C22 C23 1.393(15) . ?
C23 C24 1.376(11) . ?
C25 C26 1.538(18) . ?
C25 F2 1.34(2) . ?
C25 F1 1.20(2) . ?
C25 F3 1.231(17) . ?
C26 C27 1.305(15) . ?
C27 C28 1.432(18) . ?
C28 C29 1.466(11) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 C38 1.400(13) . ?
C33 C34 1.3900 . ?
C33 C35 1.355(12) . ?
C35 C36 1.401(13) . ?
C36 C37 1.375(13) . ?
C37 C38 1.368(13) . ?
C39 C40 1.424(19) . ?
C40 O8 1.25(3) . ?
O8 C40 1.25(3) 2_567 ?

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 Dy1 33.52(12) . 2_666 ?
O1 Dy1 Dy1 33.98(12) 2_666 2_666 ?
O1 Dy1 O1 67.5(2) 2_666 . ?
O1 Dy1 O7 128.15(17) . 2_666 ?
O1 Dy1 O7 64.54(17) 2_666 2_666 ?
O1 Dy1 O3 86.23(19) 2_666 . ?
O1 Dy1 O3 83.23(18) . . ?
O1 Dy1 O5 129.8(2) . . ?
O1 Dy1 O5 87.9(2) 2_666 . ?
O1 Dy1 O6 81.0(2) . . ?
O1 Dy1 O6 115.8(2) 2_666 . ?
O1 Dy1 O4 140.5(2) 2_666 . ?
O1 Dy1 O2 129.76(19) 2_666 . ?
O1 Dy1 O2 64.21(18) . . ?
O7 Dy1 Dy1 96.70(12) 2_666 2_666 ?
O3 Dy1 Dy1 83.65(13) . 2_666 ?
O3 Dy1 O7 75.26(18) . 2_666 ?
O3 Dy1 O6 144.8(2) . . ?
O3 Dy1 O2 75.4(2) . . ?
O5 Dy1 Dy1 111.43(18) . 2_666 ?
O5 Dy1 O7 66.70(19) . 2_666 ?
O5 Dy1 O3 140.2(2) . . ?
O5 Dy1 O6 71.4(2) . . ?
O5 Dy1 O2 134.6(3) . . ?
O6 Dy1 Dy1 99.51(16) . 2_666 ?
O6 Dy1 O7 138.0(2) . 2_666 ?
O6 Dy1 O2 69.4(3) . . ?
O4 Dy1 Dy1 157.42(16) . 2_666 ?
O4 Dy1 O1 139.8(2) . . ?
O4 Dy1 O7 77.4(2) . 2_666 ?
O4 Dy1 O3 73.8(2) . . ?
O4 Dy1 O5 86.5(2) . . ?
O4 Dy1 O6 99.2(2) . . ?
O4 Dy1 O2 78.2(2) . . ?
O2 Dy1 Dy1 96.84(14) . 2_666 ?
O2 Dy1 O7 145.9(2) . 2_666 ?
Dy1 O1 Dy1 112.5(2) 2_666 . ?
C5 O1 Dy1 124.4(4) . 2_666 ?
C5 O1 Dy1 122.5(4) . . ?
C4 O7 Dy1 112.6(4) . 2_666 ?
C4 O7 C9 115.8(7) . . ?
C9 O7 Dy1 120.5(5) . 2_666 ?
C13 O3 Dy1 138.4(6) . . ?
C26 O5 Dy1 134.7(7) . . ?
C28 O6 Dy1 139.4(7) . . ?
C11 O4 Dy1 132.8(6) . . ?
C6 O2 Dy1 113.4(5) . . ?
C6 O2 C8 116.1(8) . . ?
C8 O2 Dy1 129.0(6) . . ?
C3 C2 C1 120.5(11) . . ?
C3 C2 C7 120.7(9) . . ?
C7 C2 C1 118.8(11) . . ?
C2 C3 C4 119.5(9) . . ?
O7 C4 C3 124.5(8) . . ?
C5 C4 O7 114.0(7) . . ?
C5 C4 C3 121.5(8) . . ?
O1 C5 C4 122.6(7) . . ?
O1 C5 C6 120.1(7) . . ?
C4 C5 C6 117.3(7) . . ?
O2 C6 C5 112.7(7) . . ?
C7 C6 O2 126.4(9) . . ?
C7 C6 C5 121.0(9) . . ?
C2 C7 C6 120.1(10) . . ?
F5 C10 F4 109.8(12) . . ?
F5 C10 F6 103.4(15) . . ?
F5 C10 C11 112.6(10) . . ?
F4 C10 F6 105.0(11) . . ?
F4 C10 C11 114.1(13) . . ?
F6 C10 C11 111.0(10) . . ?
O4 C11 C10 111.7(10) . . ?
O4 C11 C12 129.1(8) . . ?
C12 C11 C10 119.2(10) . . ?
C11 C12 C13 123.2(8) . . ?
O3 C13 C12 122.0(8) . . ?
O3 C13 C24 117.2(8) . . ?
C12 C13 C24 120.8(7) . . ?
C16 C15 C24 121.1(9) . . ?
C15 C16 C17 120.2(11) . . ?
C16 C17 C18 121.4(13) . . ?
C22 C17 C16 119.5(10) . . ?
C22 C17 C18 119.1(11) . . ?
C19 C18 C17 120.5(16) . . ?
C18 C19 C20 120.8(15) . . ?
C19 C20 C21 120.8(13) . . ?
C20 C21 C22 119.6(16) . . ?
C21 C22 C17 119.2(11) . . ?
C23 C22 C17 118.3(9) . . ?
C23 C22 C21 122.4(12) . . ?
C24 C23 C22 122.7(10) . . ?
C15 C24 C13 118.4(7) . . ?
C23 C24 C13 123.5(9) . . ?
C23 C24 C15 118.1(9) . . ?
F2 C25 C26 107.5(14) . . ?
F1 C25 C26 116.9(14) . . ?
F1 C25 F2 99.5(19) . . ?
F1 C25 F3 114.2(19) . . ?
F3 C25 C26 116.0(17) . . ?
F3 C25 F2 99.3(17) . . ?
O5 C26 C25 113.4(11) . . ?
O5 C26 C27 130.1(10) . . ?
C27 C26 C25 116.6(11) . . ?
C26 C27 C28 122.8(10) . . ?
O6 C28 C27 120.7(9) . . ?
O6 C28 C29 123.6(12) . . ?
C27 C28 C29 115.6(10) . . ?
C30 C29 C28 124.1(9) . . ?
C30 C29 C34 120.0 . . ?
C34 C29 C28 115.7(9) . . ?
C29 C30 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C38 116.9(8) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C38 123.0(8) . . ?
C32 C33 C34 120.0 . . ?
C35 C33 C32 119.8(8) . . ?
C35 C33 C34 120.2(8) . . ?
C33 C34 C29 120.0 . . ?
C33 C35 C36 117.7(9) . . ?
C37 C36 C35 122.0(10) . . ?
C38 C37 C36 121.2(10) . . ?
C37 C38 C32 116.0(9) . . ?
O8 C40 C39 116(3) . . ?
C40 O8 C40 179.999(10) 2_567 . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1957974'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2019-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C76 H54 Dy2 F12 O18'
_chemical_formula_sum            'C76 H54 Dy2 F12 O18'
_chemical_formula_weight         1808.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.9310(7)
_cell_length_b                   13.3225(10)
_cell_length_c                   14.1270(10)
_cell_angle_alpha                116.715(8)
_cell_angle_beta                 91.465(5)
_cell_angle_gamma                111.980(6)
_cell_volume                     1808.4(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4166
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.1130
_cell_measurement_theta_min      3.4770
_exptl_absorpt_coefficient_mu    2.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13667
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         3.08
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -47.00   1.00   30.50    --  -20.70-178.00-120.00   50
  2  ω    -23.00  21.00   1.00   30.50    --  -20.70 -99.00 120.00   44
  3  ω     35.00  97.00   1.00   30.50    --   21.17 178.00 150.00   62
  4  ω      0.00  89.00   1.00   30.50    --   21.17  57.00 -90.00   89
  5  ω    -13.00  85.00   1.00   30.50    --   21.17  19.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0315269000
_diffrn_orient_matrix_UB_12      0.0615273000
_diffrn_orient_matrix_UB_13      0.0089307000
_diffrn_orient_matrix_UB_21      0.0254191000
_diffrn_orient_matrix_UB_22      0.0212289000
_diffrn_orient_matrix_UB_23      0.0550691000
_diffrn_orient_matrix_UB_31      0.0520412000
_diffrn_orient_matrix_UB_32      -0.0114644000
_diffrn_orient_matrix_UB_33      -0.0151692000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6497
_reflns_number_total             9022
_reflns_odcompleteness_completeness 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9022
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F4, C24
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 F6, C24
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C21, C22
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C22, C23
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C4(H4), C29(H29), C12(H12), C26(H26), C33(H33), C15(H15), C32(H32),
 C34(H34), C36(H36), C19(H19), C37(H37), C35(H35), C16(H16), C23(H23), C20(H20),
  C22(H22), C21(H21)
4.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C00X(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.59249(2) 0.67598(2) 0.55300(2) 0.03913(9) Uani 1 d . . . .
O1 O 0.4009(3) 0.5084(3) 0.4804(3) 0.0389(8) Uani 1 d . . . .
O7 O 0.1894(3) 0.3229(3) 0.4420(3) 0.0441(9) Uani 1 d . . . .
O3 O 0.6068(3) 0.6143(4) 0.3757(3) 0.0506(10) Uani 1 d . . . .
O2 O 0.4198(3) 0.6995(3) 0.4568(3) 0.0511(10) Uani 1 d . . . .
O4 O 0.7108(3) 0.8551(3) 0.5520(3) 0.0502(10) Uani 1 d . . . .
O6 O 0.6872(3) 0.7421(4) 0.7280(3) 0.0533(10) Uani 1 d . . . .
O5 O 0.5032(4) 0.7907(4) 0.6700(4) 0.0613(11) Uani 1 d . . . .
F1 F 0.9242(4) 1.0626(4) 0.5764(4) 0.0981(15) Uani 1 d . . . .
O9 O -0.1341(4) 0.4167(4) 0.3090(4) 0.0688(13) Uani 1 d . . . .
C7 C 0.1810(5) 0.4147(5) 0.4239(4) 0.0389(12) Uani 1 d . . . .
C6 C 0.2976(5) 0.5115(5) 0.4464(4) 0.0380(12) Uani 1 d . . . .
F2 F 0.7572(4) 1.0806(4) 0.5804(5) 0.1087(17) Uani 1 d . . . .
O8 O -0.0327(4) 0.6026(5) 0.3261(5) 0.0910(17) Uani 1 d . . . .
C5 C 0.3005(5) 0.6089(5) 0.4327(5) 0.0420(13) Uani 1 d . . . .
C8 C 0.0735(5) 0.4158(5) 0.3888(4) 0.0435(13) Uani 1 d . . . .
H8 H -0.0032 0.3511 0.3746 0.052 Uiso 1 calc . . R .
F3 F 0.8285(5) 1.0449(4) 0.4388(4) 0.1250(19) Uani 1 d . . . .
C4 C 0.1924(5) 0.6108(5) 0.3977(5) 0.0470(14) Uani 1 d . . . .
H4 H 0.1957 0.6773 0.3896 0.056 Uiso 1 calc . . R .
C3 C 0.0802(5) 0.5134(5) 0.3749(5) 0.0447(13) Uani 1 d . . . .
C11 C 0.7416(5) 0.8776(5) 0.4754(6) 0.0507(15) Uani 1 d . . . .
C28 C 0.7807(6) 0.8372(6) 0.9128(5) 0.0579(16) Uani 1 d . . . .
C29 C 0.8702(6) 0.7933(6) 0.8874(5) 0.0662(18) Uani 1 d . . . .
H29 H 0.8701 0.7481 0.8145 0.079 Uiso 1 calc . . R .
C12 C 0.7226(6) 0.7972(6) 0.3693(6) 0.0616(17) Uani 1 d . . . .
H12 H 0.7558 0.8289 0.3244 0.074 Uiso 1 calc . . R .
C13 C 0.6541(5) 0.6656(6) 0.3220(5) 0.0548(15) Uani 1 d . . . .
C25 C 0.5306(7) 0.8626(7) 0.7710(7) 0.0685(19) Uani 1 d . . . .
C2 C -0.0337(6) 0.5170(6) 0.3348(6) 0.0586(16) Uani 1 d . . . .
C26 C 0.6148(7) 0.8786(7) 0.8484(6) 0.079(2) Uani 1 d . . . .
H26 H 0.6226 0.9341 0.9208 0.095 Uiso 1 calc . . R .
C9 C 0.0736(5) 0.2224(5) 0.4232(6) 0.0628(18) Uani 1 d . . . .
H9A H 0.0331 0.1759 0.3472 0.094 Uiso 1 calc . . GR .
H9B H 0.0214 0.2553 0.4653 0.094 Uiso 1 calc . . GR .
H9C H 0.0887 0.1688 0.4446 0.094 Uiso 1 calc . . GR .
C27 C 0.6919(6) 0.8151(6) 0.8251(6) 0.0589(16) Uani 1 d . . . .
C10 C 0.8133(6) 1.0162(6) 0.5173(6) 0.0640(18) Uani 1 d . . . .
C1 C -0.2491(6) 0.4129(7) 0.2694(7) 0.087(2) Uani 1 d . . . .
H1A H -0.2553 0.3959 0.1954 0.130 Uiso 1 calc . . GR .
H1B H -0.2506 0.4918 0.3139 0.130 Uiso 1 calc . . GR .
H1C H -0.3178 0.3486 0.2728 0.130 Uiso 1 calc . . GR .
C14 C 0.6397(6) 0.5825(6) 0.2047(5) 0.0599(16) Uani 1 d . . . .
C00X C 0.4306(6) 0.8194(6) 0.4782(7) 0.078(2) Uani 1 d . . . .
H00A H 0.3787 0.8433 0.5264 0.117 Uiso 1 calc . . GR .
H00B H 0.4047 0.8149 0.4110 0.117 Uiso 1 calc . . GR .
H00C H 0.5155 0.8800 0.5116 0.117 Uiso 1 calc . . GR .
C33 C 0.7829(7) 0.9038(7) 1.0239(6) 0.079(2) Uani 1 d . . . .
H33 H 0.7248 0.9358 1.0436 0.094 Uiso 1 calc . . R .
C30 C 0.9601(7) 0.8143(7) 0.9667(6) 0.073(2) Uani 1 d . . . .
C15 C 0.5305(7) 0.4688(7) 0.1479(6) 0.077(2) Uani 1 d . . . .
H15 H 0.4672 0.4495 0.1827 0.093 Uiso 1 calc . . R .
C32 C 0.8661(8) 0.9220(7) 1.1012(6) 0.090(2) Uani 1 d . . . .
H32 H 0.8628 0.9643 1.1736 0.108 Uiso 1 calc . . R .
F5 F 0.4952(8) 1.0284(8) 0.9023(6) 0.213(4) Uani 1 d . . . .
C31 C 0.9592(7) 0.8796(7) 1.0775(6) 0.077(2) Uani 1 d . . . .
F6 F 0.4766(10) 1.0068(8) 0.7552(8) 0.218(4) Uani 1 d . . . U
F4 F 0.3455(7) 0.8802(8) 0.7796(9) 0.246(5) Uani 1 d . . . U
C18 C 0.7242(10) 0.5206(8) 0.0459(7) 0.102(3) Uani 1 d . . . .
C34 C 1.0534(8) 0.7728(8) 0.9423(7) 0.098(3) Uani 1 d . . . .
H34 H 1.0572 0.7316 0.8699 0.117 Uiso 1 calc . . R .
C36 C 1.1372(9) 0.8581(10) 1.1304(9) 0.115(3) Uani 1 d . . . .
H36 H 1.1975 0.8743 1.1850 0.139 Uiso 1 calc . . R .
C19 C 0.7326(8) 0.6074(7) 0.1528(6) 0.087(2) Uani 1 d . . . .
H19 H 0.8027 0.6834 0.1890 0.104 Uiso 1 calc . . R .
C37 C 1.0481(9) 0.9005(9) 1.1582(7) 0.106(3) Uani 1 d . . . .
H37 H 1.0471 0.9434 1.2311 0.127 Uiso 1 calc . . R .
C17 C 0.6130(10) 0.4108(8) -0.0094(6) 0.104(3) Uani 1 d . . . .
C35 C 1.1387(9) 0.7912(10) 1.0219(9) 0.116(3) Uani 1 d . . . .
H35 H 1.1971 0.7593 1.0037 0.139 Uiso 1 calc . . R .
C16 C 0.5196(9) 0.3897(8) 0.0435(7) 0.100(3) Uani 1 d . . . .
H16 H 0.4458 0.3176 0.0054 0.120 Uiso 1 calc . . R .
C24 C 0.4593(11) 0.9404(12) 0.8053(10) 0.125(3) Uani 1 d . . . U
C23 C 0.6054(13) 0.3212(10) -0.1192(8) 0.152(5) Uani 1 d . . . U
H23 H 0.5327 0.2487 -0.1601 0.182 Uiso 1 calc . . R .
C20 C 0.8267(12) 0.5389(10) -0.0037(9) 0.162(6) Uani 1 d . . . .
H20 H 0.9001 0.6111 0.0356 0.194 Uiso 1 calc . . R .
C22 C 0.7072(17) 0.3457(13) -0.1615(10) 0.195(7) Uani 1 d . . . U
H22 H 0.7019 0.2865 -0.2317 0.234 Uiso 1 calc . . R .
C21 C 0.8211(16) 0.4552(13) -0.1059(10) 0.204(8) Uani 1 d . . . U
H21 H 0.8882 0.4685 -0.1382 0.245 Uiso 1 calc . . R .


_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 Dy1 3.8562(7) 2_666 ?
Dy1 O1 2.317(3) 2_666 ?
Dy1 O1 2.294(3) . ?
Dy1 O7 2.596(3) 2_666 ?
Dy1 O3 2.293(4) . ?
Dy1 O2 2.629(3) . ?
Dy1 O4 2.280(3) . ?
Dy1 O6 2.307(4) . ?
Dy1 O5 2.289(4) . ?
O1 Dy1 2.317(3) 2_666 ?
O1 C6 1.334(6) . ?
O7 Dy1 2.596(3) 2_666 ?
O7 C7 1.394(6) . ?
O7 C9 1.431(6) . ?
O3 C13 1.249(6) . ?
O2 C5 1.386(6) . ?
O2 C00X 1.438(6) . ?
O4 C11 1.274(6) . ?
O6 C27 1.260(7) . ?
O5 C25 1.254(8) . ?
F1 C10 1.304(8) . ?
O9 C2 1.302(7) . ?
O9 C1 1.442(7) . ?
C7 C6 1.402(7) . ?
C7 C8 1.370(7) . ?
C6 C5 1.383(7) . ?
F2 C10 1.323(7) . ?
O8 C2 1.197(7) . ?
C5 C4 1.383(7) . ?
C8 C3 1.374(7) . ?
F3 C10 1.322(7) . ?
C4 C3 1.372(7) . ?
C3 C2 1.485(8) . ?
C11 C12 1.343(9) . ?
C11 C10 1.517(8) . ?
C28 C29 1.382(8) . ?
C28 C27 1.454(9) . ?
C28 C33 1.407(9) . ?
C29 C30 1.384(10) . ?
C12 C13 1.426(8) . ?
C13 C14 1.482(8) . ?
C25 C26 1.351(10) . ?
C25 C24 1.504(10) . ?
C26 C27 1.421(9) . ?
C14 C15 1.419(9) . ?
C14 C19 1.363(8) . ?
C33 C32 1.327(10) . ?
C30 C31 1.411(10) . ?
C30 C34 1.404(10) . ?
C15 C16 1.340(10) . ?
C32 C31 1.409(10) . ?
F5 C24 1.259(12) . ?
C31 C37 1.390(11) . ?
F6 C24 1.326(14) . ?
F4 C24 1.231(13) . ?
C18 C19 1.402(10) . ?
C18 C17 1.406(12) . ?
C18 C20 1.421(12) . ?
C34 C35 1.367(11) . ?
C36 C37 1.369(12) . ?
C36 C35 1.388(12) . ?
C17 C16 1.370(11) . ?
C17 C23 1.444(12) . ?
C23 C22 1.361(16) . ?
C20 C21 1.351(13) . ?
C22 C21 1.423(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Dy1 33.06(8) 2_666 2_666 ?
O1 Dy1 Dy1 33.43(8) . 2_666 ?
O1 Dy1 O1 66.49(13) . 2_666 ?
O1 Dy1 O7 63.95(10) 2_666 2_666 ?
O1 Dy1 O7 128.61(11) . 2_666 ?
O1 Dy1 O2 126.83(12) 2_666 . ?
O1 Dy1 O2 64.50(11) . . ?
O1 Dy1 O6 116.09(13) . . ?
O7 Dy1 Dy1 96.17(7) 2_666 2_666 ?
O7 Dy1 O2 145.93(11) 2_666 . ?
O3 Dy1 Dy1 84.29(9) . 2_666 ?
O3 Dy1 O1 85.03(13) . 2_666 ?
O3 Dy1 O1 85.42(13) . . ?
O3 Dy1 O7 77.77(12) . 2_666 ?
O3 Dy1 O2 71.93(12) . . ?
O3 Dy1 O6 147.64(13) . . ?
O2 Dy1 Dy1 95.97(8) . 2_666 ?
O4 Dy1 Dy1 158.96(10) . 2_666 ?
O4 Dy1 O1 139.38(12) . 2_666 ?
O4 Dy1 O1 143.35(13) . . ?
O4 Dy1 O7 77.35(12) . 2_666 ?
O4 Dy1 O3 74.80(14) . . ?
O4 Dy1 O2 79.98(12) . . ?
O4 Dy1 O6 95.98(14) . . ?
O4 Dy1 O5 85.15(14) . . ?
O6 Dy1 Dy1 100.56(10) . 2_666 ?
O6 Dy1 O1 82.49(13) . 2_666 ?
O6 Dy1 O7 69.92(12) . 2_666 ?
O6 Dy1 O2 138.01(13) . . ?
O5 Dy1 Dy1 112.17(11) . 2_666 ?
O5 Dy1 O1 88.07(13) . . ?
O5 Dy1 O1 131.43(13) . 2_666 ?
O5 Dy1 O7 136.13(14) . 2_666 ?
O5 Dy1 O3 135.54(15) . . ?
O5 Dy1 O2 65.64(14) . . ?
O5 Dy1 O6 72.38(14) . . ?
Dy1 O1 Dy1 113.51(13) . 2_666 ?
C6 O1 Dy1 123.7(3) . . ?
C6 O1 Dy1 122.1(3) . 2_666 ?
C7 O7 Dy1 114.0(3) . 2_666 ?
C7 O7 C9 115.8(4) . . ?
C9 O7 Dy1 127.4(3) . 2_666 ?
C13 O3 Dy1 137.0(4) . . ?
C5 O2 Dy1 114.2(3) . . ?
C5 O2 C00X 116.3(4) . . ?
C00X O2 Dy1 121.8(3) . . ?
C11 O4 Dy1 132.5(4) . . ?
C27 O6 Dy1 139.7(4) . . ?
C25 O5 Dy1 134.2(4) . . ?
C2 O9 C1 116.3(5) . . ?
O7 C7 C6 112.6(4) . . ?
C8 C7 O7 126.0(4) . . ?
C8 C7 C6 121.3(5) . . ?
O1 C6 C7 120.2(4) . . ?
O1 C6 C5 122.1(4) . . ?
C5 C6 C7 117.7(5) . . ?
C6 C5 O2 113.2(4) . . ?
C4 C5 O2 125.4(5) . . ?
C4 C5 C6 121.3(5) . . ?
C7 C8 C3 119.3(5) . . ?
C3 C4 C5 119.2(5) . . ?
C8 C3 C2 121.2(5) . . ?
C4 C3 C8 121.1(5) . . ?
C4 C3 C2 117.8(5) . . ?
O4 C11 C12 129.1(5) . . ?
O4 C11 C10 111.7(6) . . ?
C12 C11 C10 119.2(6) . . ?
C29 C28 C27 119.1(6) . . ?
C29 C28 C33 117.3(7) . . ?
C33 C28 C27 123.6(6) . . ?
C28 C29 C30 122.3(6) . . ?
C11 C12 C13 123.2(6) . . ?
O3 C13 C12 123.1(6) . . ?
O3 C13 C14 116.7(6) . . ?
C12 C13 C14 120.1(6) . . ?
O5 C25 C26 128.5(6) . . ?
O5 C25 C24 113.0(8) . . ?
C26 C25 C24 118.5(8) . . ?
O9 C2 C3 112.8(5) . . ?
O8 C2 O9 123.8(6) . . ?
O8 C2 C3 123.4(6) . . ?
C25 C26 C27 123.5(7) . . ?
O6 C27 C28 119.1(6) . . ?
O6 C27 C26 120.4(7) . . ?
C26 C27 C28 120.4(6) . . ?
F1 C10 F2 105.7(6) . . ?
F1 C10 F3 106.2(5) . . ?
F1 C10 C11 112.6(5) . . ?
F2 C10 C11 111.9(5) . . ?
F3 C10 F2 106.4(6) . . ?
F3 C10 C11 113.5(6) . . ?
C15 C14 C13 118.6(6) . . ?
C19 C14 C13 121.8(6) . . ?
C19 C14 C15 119.4(7) . . ?
C32 C33 C28 121.5(7) . . ?
C29 C30 C31 119.4(7) . . ?
C29 C30 C34 123.0(7) . . ?
C34 C30 C31 117.6(8) . . ?
C16 C15 C14 119.1(7) . . ?
C33 C32 C31 122.3(7) . . ?
C32 C31 C30 117.2(7) . . ?
C37 C31 C30 120.2(8) . . ?
C37 C31 C32 122.6(8) . . ?
C19 C18 C17 117.9(8) . . ?
C19 C18 C20 121.4(9) . . ?
C17 C18 C20 120.5(9) . . ?
C35 C34 C30 121.8(9) . . ?
C37 C36 C35 120.9(9) . . ?
C14 C19 C18 121.2(7) . . ?
C36 C37 C31 120.1(9) . . ?
C18 C17 C23 117.6(10) . . ?
C16 C17 C18 119.6(8) . . ?
C16 C17 C23 122.7(10) . . ?
C34 C35 C36 119.3(10) . . ?
C15 C16 C17 122.6(8) . . ?
F5 C24 C25 116.7(10) . . ?
F5 C24 F6 98.5(11) . . ?
F6 C24 C25 111.1(9) . . ?
F4 C24 C25 114.7(11) . . ?
F4 C24 F5 111.1(10) . . ?
F4 C24 F6 102.5(11) . . ?
C22 C23 C17 118.4(12) . . ?
C21 C20 C18 122.3(11) . . ?
C23 C22 C21 124.6(12) . . ?
C20 C21 C22 116.4(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.248
_oxdiff_exptl_absorpt_empirical_full_min 0.807
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1957975'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2019-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H46 Dy2 F12 O18'
_chemical_formula_sum            'C60 H46 Dy2 F12 O18'
_chemical_formula_weight         1607.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.9773(6)
_cell_length_b                   24.0753(19)
_cell_length_c                   22.8685(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.255(6)
_cell_angle_gamma                90.00
_cell_volume                     6555.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2920
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.7270
_cell_measurement_theta_min      3.4520
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_T_max  0.7980
_exptl_absorpt_correction_T_min  0.7182
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13607
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.14
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5125
_reflns_number_total             8205
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8205
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0452P)²+7.2482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C17, C18
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C29) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C26) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C13(H13), C20(H20), C23(H23), C19(H19), C16(H16), C18(H18),
 C17(H17), C30(H30), C26(H26), C29(H29), C28(H28), C27(H27)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.24772(2) 0.303525(13) 0.562886(11) 0.04716(12) Uani 1 d . . . .
O1 O 0.3558(3) 0.24960(16) 0.50924(15) 0.0434(9) Uani 1 d . . . .
O3 O 0.2184(3) 0.22963(19) 0.62337(16) 0.0524(11) Uani 1 d . . . .
O4 O 0.2270(4) 0.34005(18) 0.65293(17) 0.0546(11) Uani 1 d . . . .
O2 O 0.4433(3) 0.2797(2) 0.61449(18) 0.0681(14) Uani 1 d . . . .
O7 O 0.4683(3) 0.19333(19) 0.43502(17) 0.0570(12) Uani 1 d . . . .
F6 F 0.2113(4) 0.3440(2) 0.80393(17) 0.1055(17) Uani 1 d . . . .
O6 O 0.1696(4) 0.3696(2) 0.4984(2) 0.0690(13) Uani 1 d . . . .
O9 O 0.8529(4) 0.1635(2) 0.5435(2) 0.0765(15) Uani 1 d . . . .
O5 O 0.3658(4) 0.3791(3) 0.5662(2) 0.0793(16) Uani 1 d . . . .
O8 O 0.8523(4) 0.2096(3) 0.6280(2) 0.0927(19) Uani 1 d . . . .
C3 C 0.4638(5) 0.2367(3) 0.5256(2) 0.0457(15) Uani 1 d . . . .
C2 C 0.5153(5) 0.2514(3) 0.5812(2) 0.0530(16) Uani 1 d . . . .
F4 F 0.3059(5) 0.3933(2) 0.7546(2) 0.1161(19) Uani 1 d . . . .
C4 C 0.5271(5) 0.2074(3) 0.4884(3) 0.0493(16) Uani 1 d . . . .
F5 F 0.1310(5) 0.3975(3) 0.7393(2) 0.144(3) Uani 1 d . . . .
C6 C 0.6851(5) 0.2088(3) 0.5605(3) 0.0587(19) Uani 1 d . . . .
C7 C 0.6255(5) 0.2386(3) 0.5990(3) 0.0620(19) Uani 1 d . . . .
H7 H 0.6593 0.2495 0.6357 0.074 Uiso 1 calc . . R .
C5 C 0.6386(5) 0.1928(3) 0.5051(3) 0.0558(17) Uani 1 d . . . .
H5 H 0.6801 0.1731 0.4800 0.067 Uiso 1 calc . . R .
C12 C 0.2149(5) 0.3189(3) 0.7027(3) 0.0527(17) Uani 1 d . . . .
C13 C 0.2045(5) 0.2645(3) 0.7175(3) 0.0603(18) Uani 1 d . . . .
H13 H 0.1954 0.2558 0.7564 0.072 Uiso 1 calc . . R .
C15 C 0.1916(6) 0.1620(3) 0.6948(3) 0.0615(18) Uani 1 d . . . .
C9 C 0.8046(6) 0.1939(4) 0.5814(4) 0.068(2) Uani 1 d . . . .
C14 C 0.2067(5) 0.2206(3) 0.6766(3) 0.0530(16) Uani 1 d . . . .
C11 C 0.2128(7) 0.3633(4) 0.7499(3) 0.066(2) Uani 1 d . . . .
C10 C 0.9692(5) 0.1488(4) 0.5615(4) 0.092(3) Uani 1 d . . . .
H10A H 1.0003 0.1308 0.5296 0.139 Uiso 1 calc . . GR .
H10B H 0.9727 0.1241 0.5946 0.139 Uiso 1 calc . . GR .
H10C H 1.0114 0.1819 0.5724 0.139 Uiso 1 calc . . GR .
C20 C 0.2093(7) 0.1194(4) 0.6557(4) 0.084(2) Uani 1 d . . . .
H20 H 0.2293 0.1276 0.6185 0.100 Uiso 1 calc . . R .
C1 C 0.4957(7) 0.3090(4) 0.6661(4) 0.108(4) Uani 1 d . . . .
H1A H 0.5610 0.3285 0.6561 0.162 Uiso 1 calc . . GR .
H1B H 0.5175 0.2828 0.6969 0.162 Uiso 1 calc . . GR .
H1C H 0.4433 0.3351 0.6793 0.162 Uiso 1 calc . . GR .
F1 F 0.5395(9) 0.4525(5) 0.5757(6) 0.246(6) Uani 1 d . . . .
C8 C 0.5320(6) 0.1710(4) 0.3912(3) 0.096(3) Uani 1 d . . . .
H8A H 0.5775 0.1409 0.4076 0.144 Uiso 1 calc . . GR .
H8B H 0.5795 0.1995 0.3779 0.144 Uiso 1 calc . . GR .
H8C H 0.4819 0.1578 0.3585 0.144 Uiso 1 calc . . GR .
C24 C 0.1776(8) 0.4207(4) 0.4876(4) 0.083(2) Uani 1 d . . . .
C22 C 0.3479(9) 0.4301(4) 0.5537(4) 0.099(3) Uani 1 d . . . .
C25 C 0.0900(10) 0.4449(4) 0.4429(5) 0.115(4) Uani 1 d . . . .
C23 C 0.2636(10) 0.4518(4) 0.5154(5) 0.119(4) Uani 1 d . . . .
H23 H 0.2646 0.4897 0.5077 0.143 Uiso 1 calc . . R .
C19 C 0.1966(9) 0.0647(5) 0.6727(6) 0.123(4) Uani 1 d . . . .
H19 H 0.2080 0.0364 0.6463 0.147 Uiso 1 calc . . R .
F3 F 0.4401(11) 0.4646(5) 0.6416(5) 0.261(7) Uani 1 d . . . .
C16 C 0.1571(8) 0.1478(4) 0.7487(4) 0.104(3) Uani 1 d . . . .
H16 H 0.1420 0.1756 0.7749 0.125 Uiso 1 calc . . R .
C18 C 0.1689(12) 0.0514(5) 0.7250(6) 0.139(5) Uani 1 d . . . U
H18 H 0.1653 0.0144 0.7362 0.167 Uiso 1 calc . . R .
F2 F 0.4304(13) 0.5179(4) 0.5719(7) 0.320(9) Uani 1 d . . . .
C17 C 0.1449(10) 0.0936(5) 0.7635(5) 0.128(4) Uani 1 d . . . U
H17 H 0.1204 0.0846 0.7996 0.154 Uiso 1 calc . . R .
C21 C 0.4390(17) 0.4666(6) 0.5866(9) 0.165(6) Uani 1 d . . . .
C30 C 0.0101(11) 0.4123(6) 0.4148(7) 0.180(7) Uani 1 d . . . .
H30 H 0.0121 0.3742 0.4214 0.216 Uiso 1 calc . . R .
C26 C 0.0937(17) 0.4984(5) 0.4229(8) 0.235(9) Uani 1 d . . . U
H26 H 0.1528 0.5216 0.4370 0.282 Uiso 1 calc . . R .
C29 C -0.0738(13) 0.4345(8) 0.3767(9) 0.253(11) Uani 1 d . . . U
H29 H -0.1315 0.4116 0.3604 0.303 Uiso 1 calc . . R .
C28 C -0.0751(18) 0.4877(9) 0.3623(12) 0.286(14) Uani 1 d . . . .
H28 H -0.1356 0.5029 0.3387 0.343 Uiso 1 calc . . R .
C27 C 0.010(2) 0.5182(8) 0.3818(12) 0.298(15) Uani 1 d . . . U
H27 H 0.0148 0.5542 0.3678 0.357 Uiso 1 calc . . R .


_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 Dy1 3.8667(6) 7_556 ?
Dy1 O1 2.334(3) 7_556 ?
Dy1 O1 2.283(4) . ?
Dy1 O3 2.304(4) . ?
Dy1 O4 2.277(4) . ?
Dy1 O2 2.570(4) . ?
Dy1 O7 2.594(4) 7_556 ?
Dy1 O6 2.297(5) . ?
Dy1 O5 2.301(5) . ?
O1 Dy1 2.334(3) 7_556 ?
O1 C3 1.343(6) . ?
O3 C14 1.260(7) . ?
O4 C12 1.270(7) . ?
O2 C2 1.390(7) . ?
O2 C1 1.458(7) . ?
O7 Dy1 2.594(4) 7_556 ?
O7 C4 1.383(7) . ?
O7 C8 1.429(8) . ?
F6 C11 1.322(8) . ?
O6 C24 1.260(9) . ?
O9 C9 1.316(9) . ?
O9 C10 1.453(7) . ?
O5 C22 1.272(11) . ?
O8 C9 1.214(9) . ?
C3 C2 1.396(7) . ?
C3 C4 1.393(8) . ?
C2 C7 1.373(8) . ?
F4 C11 1.324(8) . ?
C4 C5 1.393(8) . ?
F5 C11 1.282(8) . ?
C6 C7 1.391(9) . ?
C6 C5 1.381(9) . ?
C6 C9 1.502(10) . ?
C12 C13 1.363(9) . ?
C12 C11 1.521(9) . ?
C13 C14 1.413(9) . ?
C15 C14 1.489(10) . ?
C15 C20 1.392(11) . ?
C15 C16 1.384(11) . ?
C20 C19 1.387(13) . ?
F1 C21 1.30(2) . ?
C24 C25 1.500(13) . ?
C24 C23 1.372(12) . ?
C22 C23 1.367(14) . ?
C22 C21 1.534(15) . ?
C25 C30 1.345(15) . ?
C25 C26 1.371(15) . ?
C19 C18 1.315(16) . ?
F3 C21 1.26(2) . ?
C16 C17 1.360(13) . ?
C18 C17 1.394(17) . ?
F2 C21 1.280(18) . ?
C30 C29 1.365(15) . ?
C26 C27 1.38(2) . ?
C29 C28 1.32(2) . ?
C28 C27 1.29(2) . ?

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 Dy1 33.55(8) . 7_556 ?
O1 Dy1 Dy1 32.72(9) 7_556 7_556 ?
O1 Dy1 O1 66.27(14) . 7_556 ?
O1 Dy1 O3 90.92(14) . . ?
O1 Dy1 O2 126.12(14) 7_556 . ?
O1 Dy1 O2 65.04(13) . . ?
O1 Dy1 O7 64.84(13) 7_556 7_556 ?
O1 Dy1 O7 130.67(12) . 7_556 ?
O1 Dy1 O6 105.28(15) . . ?
O1 Dy1 O5 94.85(18) . . ?
O3 Dy1 Dy1 86.98(10) . 7_556 ?
O3 Dy1 O1 84.10(13) . 7_556 ?
O3 Dy1 O2 75.09(15) . . ?
O3 Dy1 O7 78.11(14) . 7_556 ?
O4 Dy1 Dy1 160.34(11) . 7_556 ?
O4 Dy1 O1 138.48(14) . 7_556 ?
O4 Dy1 O1 146.03(14) . . ?
O4 Dy1 O3 73.53(15) . . ?
O4 Dy1 O2 81.63(14) . . ?
O4 Dy1 O7 76.41(14) . 7_556 ?
O4 Dy1 O6 103.69(17) . . ?
O4 Dy1 O5 78.01(17) . . ?
O2 Dy1 Dy1 96.13(10) . 7_556 ?
O2 Dy1 O7 149.19(14) . 7_556 ?
O7 Dy1 Dy1 97.36(9) 7_556 7_556 ?
O6 Dy1 Dy1 91.23(13) . 7_556 ?
O6 Dy1 O1 77.16(16) . 7_556 ?
O6 Dy1 O3 147.35(16) . . ?
O6 Dy1 O2 137.41(17) . . ?
O6 Dy1 O7 69.80(16) . 7_556 ?
O6 Dy1 O5 71.30(18) . . ?
O5 Dy1 Dy1 119.53(13) . 7_556 ?
O5 Dy1 O1 137.20(16) . 7_556 ?
O5 Dy1 O3 136.42(16) . . ?
O5 Dy1 O2 68.61(19) . . ?
O5 Dy1 O7 125.96(19) . 7_556 ?
Dy1 O1 Dy1 113.73(14) . 7_556 ?
C3 O1 Dy1 119.5(3) . 7_556 ?
C3 O1 Dy1 124.5(3) . . ?
C14 O3 Dy1 138.9(4) . . ?
C12 O4 Dy1 133.7(4) . . ?
C2 O2 Dy1 116.6(3) . . ?
C2 O2 C1 116.2(5) . . ?
C1 O2 Dy1 123.7(4) . . ?
C4 O7 Dy1 113.0(4) . 7_556 ?
C4 O7 C8 116.8(5) . . ?
C8 O7 Dy1 129.3(4) . 7_556 ?
C24 O6 Dy1 140.1(5) . . ?
C9 O9 C10 115.1(6) . . ?
C22 O5 Dy1 131.8(6) . . ?
O1 C3 C2 120.8(6) . . ?
O1 C3 C4 121.2(5) . . ?
C4 C3 C2 118.0(5) . . ?
O2 C2 C3 112.5(5) . . ?
C7 C2 O2 125.6(5) . . ?
C7 C2 C3 121.9(6) . . ?
O7 C4 C3 113.9(5) . . ?
O7 C4 C5 124.2(6) . . ?
C3 C4 C5 121.9(5) . . ?
C7 C6 C9 117.2(6) . . ?
C5 C6 C7 122.7(6) . . ?
C5 C6 C9 120.0(7) . . ?
C2 C7 C6 118.1(6) . . ?
C6 C5 C4 117.4(6) . . ?
O4 C12 C13 129.1(6) . . ?
O4 C12 C11 111.5(6) . . ?
C13 C12 C11 119.4(6) . . ?
C12 C13 C14 123.0(6) . . ?
C20 C15 C14 119.1(7) . . ?
C16 C15 C14 122.7(8) . . ?
C16 C15 C20 118.1(8) . . ?
O9 C9 C6 113.2(7) . . ?
O8 C9 O9 123.6(7) . . ?
O8 C9 C6 123.1(8) . . ?
O3 C14 C13 121.6(7) . . ?
O3 C14 C15 117.6(6) . . ?
C13 C14 C15 120.8(6) . . ?
F6 C11 F4 102.3(6) . . ?
F6 C11 C12 114.7(7) . . ?
F4 C11 C12 111.2(6) . . ?
F5 C11 F6 108.4(6) . . ?
F5 C11 F4 106.5(8) . . ?
F5 C11 C12 112.9(6) . . ?
C19 C20 C15 119.3(10) . . ?
O6 C24 C25 116.7(8) . . ?
O6 C24 C23 120.8(9) . . ?
C23 C24 C25 122.5(10) . . ?
O5 C22 C23 127.4(8) . . ?
O5 C22 C21 110.5(12) . . ?
C23 C22 C21 122.1(12) . . ?
C30 C25 C24 120.5(10) . . ?
C30 C25 C26 115.8(12) . . ?
C26 C25 C24 123.2(13) . . ?
C22 C23 C24 123.5(9) . . ?
C18 C19 C20 122.2(13) . . ?
C17 C16 C15 120.7(11) . . ?
C19 C18 C17 119.2(12) . . ?
C16 C17 C18 120.4(11) . . ?
F1 C21 C22 112.3(15) . . ?
F3 C21 F1 105.8(18) . . ?
F3 C21 C22 113.4(15) . . ?
F3 C21 F2 107.0(17) . . ?
F2 C21 F1 104.5(17) . . ?
F2 C21 C22 113.1(16) . . ?
C25 C30 C29 120.9(14) . . ?
C25 C26 C27 120.2(16) . . ?
C28 C29 C30 121.6(18) . . ?
C27 C28 C29 118.4(19) . . ?
C28 C27 C26 122(2) . . ?

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1957977'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C74 H50 Dy2 F12 O16'
_chemical_formula_sum            'C74 H50 Dy2 F12 O16'
_chemical_formula_weight         1748.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.8903(5)
_cell_length_b                   13.1650(7)
_cell_length_c                   13.2667(7)
_cell_angle_alpha                69.817(5)
_cell_angle_beta                 72.822(4)
_cell_angle_gamma                74.762(4)
_cell_volume                     1677.93(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3896
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.4160
_cell_measurement_theta_min      3.5800
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11976
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         3.27
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00   1.00   1.00    5.00    --  -20.85 -57.00 150.00   91
  2  ω    -24.00  21.00   1.00    5.00    --  -20.85 -99.00  60.00   45
  3  ω    -46.00  52.00   1.00    5.00    --  -20.85  38.00  60.00   98
  4  ω    -42.00  48.00   1.00    5.00    --  -20.85  57.00 -60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0020115000
_diffrn_orient_matrix_UB_12      0.0484949000
_diffrn_orient_matrix_UB_13      0.0110202000
_diffrn_orient_matrix_UB_21      -0.0356723000
_diffrn_orient_matrix_UB_22      0.0320022000
_diffrn_orient_matrix_UB_23      -0.0408649000
_diffrn_orient_matrix_UB_31      -0.0593766000
_diffrn_orient_matrix_UB_32      -0.0053626000
_diffrn_orient_matrix_UB_33      0.0403480000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6924
_reflns_number_total             8298
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8298
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0396P)²+1.1716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C26(H26), C12(H12), C15(H15), C6(H6), C19(H19), C33(H33), C34(H34),
 C37(H37), C30(H30), C16(H16), C23(H23), C36(H36), C29(H29), C35(H35), C20(H20),
  C9(H9), C21(H21), C22(H22)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.421832(17) 0.376483(15) 0.602519(17) 0.03357(7) Uani 1 d . . . .
O1 O 0.4462(2) 0.4956(2) 0.4285(2) 0.0343(6) Uani 1 d . . . .
O6 O 0.3004(3) 0.4856(3) 0.7134(3) 0.0426(7) Uani 1 d . . . .
O3 O 0.6235(3) 0.2764(2) 0.5413(3) 0.0408(7) Uani 1 d . . . .
O4 O 0.4127(3) 0.1959(2) 0.6969(3) 0.0428(7) Uani 1 d . . . .
O2 O 0.3860(3) 0.3067(2) 0.4529(3) 0.0427(7) Uani 1 d . . . .
O5 O 0.2058(3) 0.3770(3) 0.6215(3) 0.0490(8) Uani 1 d . . . .
O7 O 0.4631(3) 0.6576(2) 0.2422(3) 0.0460(7) Uani 1 d . . . .
C2 C 0.4207(3) 0.4821(3) 0.3425(4) 0.0335(9) Uani 1 d . . . .
F6 F 0.4978(4) -0.0890(3) 0.7508(4) 0.1179(18) Uani 1 d . . . .
C1 C 0.4269(4) 0.5639(4) 0.2422(4) 0.0381(9) Uani 1 d . . . .
C3 C 0.3879(4) 0.3826(4) 0.3506(4) 0.0378(9) Uani 1 d . . . .
C27 C 0.1825(4) 0.5199(3) 0.7539(4) 0.0367(9) Uani 1 d . . . .
F5 F 0.3099(4) 0.0113(3) 0.7568(5) 0.1177(17) Uani 1 d . . . .
F4 F 0.4177(5) -0.0011(4) 0.8662(4) 0.1271(18) Uani 1 d . . . .
C4 C 0.3614(4) 0.3673(4) 0.2624(4) 0.0455(11) Uani 1 d . . . .
H4 H 0.3413 0.3008 0.2683 0.055 Uiso 1 calc . . R .
C11 C 0.4858(4) 0.1060(4) 0.6846(4) 0.0427(10) Uani 1 d . . . .
C13 C 0.6700(4) 0.1784(3) 0.5444(4) 0.0373(9) Uani 1 d . . . .
C26 C 0.0782(4) 0.4888(4) 0.7356(4) 0.0434(11) Uani 1 d . . . .
H26 H -0.0070 0.5157 0.7675 0.052 Uiso 1 calc . . R .
C5 C 0.3649(4) 0.4515(4) 0.1650(4) 0.0464(11) Uani 1 d . . . .
C25 C 0.0987(4) 0.4199(4) 0.6721(4) 0.0394(10) Uani 1 d . . . .
C12 C 0.6038(4) 0.0901(4) 0.6140(4) 0.0461(11) Uani 1 d . . . .
H12 H 0.6426 0.0189 0.6112 0.055 Uiso 1 calc . . R .
C14 C 0.8017(4) 0.1552(3) 0.4733(4) 0.0362(9) Uani 1 d . . . .
C28 C 0.1578(4) 0.5983(3) 0.8184(4) 0.0367(9) Uani 1 d . . . .
C15 C 0.8865(4) 0.2305(4) 0.4418(4) 0.0449(11) Uani 1 d . . . .
H15 H 0.8622 0.2902 0.4701 0.054 Uiso 1 calc . . R .
F1 F -0.1013(4) 0.4743(4) 0.6189(5) 0.134(2) Uani 1 d . . . .
C10 C 0.4291(6) 0.0049(5) 0.7617(6) 0.0669(17) Uani 1 d . . . .
C6 C 0.3982(4) 0.5508(4) 0.1540(4) 0.0460(11) Uani 1 d . . . .
H6 H 0.4008 0.6070 0.0880 0.055 Uiso 1 calc . . R .
C19 C 0.8394(4) 0.0666(4) 0.4335(4) 0.0435(10) Uani 1 d . . . .
H19 H 0.7849 0.0151 0.4574 0.052 Uiso 1 calc . . R .
O8 O 0.3079(5) 0.3561(4) 0.0687(4) 0.0983(17) Uani 1 d . . . .
C32 C 0.0194(4) 0.6954(4) 0.9494(4) 0.0421(10) Uani 1 d . . . .
C8 C 0.3177(6) 0.2180(4) 0.4784(5) 0.0622(14) Uani 1 d . . . .
H8A H 0.2963 0.1854 0.5568 0.093 Uiso 1 calc . . GR .
H8B H 0.3722 0.1635 0.4437 0.093 Uiso 1 calc . . GR .
H8C H 0.2388 0.2459 0.4517 0.093 Uiso 1 calc . . GR .
C33 C 0.0406(4) 0.6177(4) 0.8913(4) 0.0420(10) Uani 1 d . . . .
H33 H -0.0252 0.5795 0.9025 0.050 Uiso 1 calc . . R .
C31 C 0.1187(5) 0.7541(4) 0.9319(4) 0.0472(11) Uani 1 d . . . .
C18 C 0.9591(4) 0.0507(4) 0.3568(4) 0.0437(10) Uani 1 d . . . .
C34 C 0.0935(6) 0.8349(4) 0.9877(5) 0.0621(15) Uani 1 d . . . .
H34 H 0.1573 0.8751 0.9764 0.074 Uiso 1 calc . . R .
C37 C -0.1018(5) 0.7170(4) 1.0235(4) 0.0534(12) Uani 1 d . . . .
H37 H -0.1676 0.6780 1.0367 0.064 Uiso 1 calc . . R .
C17 C 1.0421(4) 0.1289(4) 0.3240(4) 0.0465(11) Uani 1 d . . . .
F2 F -0.0971(5) 0.3520(6) 0.7538(5) 0.158(3) Uani 1 d . . . .
C30 C 0.2375(5) 0.7321(4) 0.8567(5) 0.0559(13) Uani 1 d . . . .
H30 H 0.3038 0.7706 0.8435 0.067 Uiso 1 calc . . R .
C16 C 1.0030(4) 0.2165(4) 0.3707(4) 0.0511(12) Uani 1 d . . . .
H16 H 1.0587 0.2661 0.3522 0.061 Uiso 1 calc . . R .
C23 C 1.1591(5) 0.1163(5) 0.2439(5) 0.0628(15) Uani 1 d . . . .
H23 H 1.2146 0.1669 0.2207 0.075 Uiso 1 calc . . R .
C36 C -0.1212(6) 0.7954(5) 1.0753(4) 0.0615(15) Uani 1 d . . . .
H36 H -0.2009 0.8099 1.1232 0.074 Uiso 1 calc . . R .
C29 C 0.2572(4) 0.6556(4) 0.8031(4) 0.0483(11) Uani 1 d . . . .
H29 H 0.3374 0.6411 0.7558 0.058 Uiso 1 calc . . R .
C35 C -0.0244(6) 0.8530(5) 1.0576(5) 0.0636(15) Uani 1 d . . . .
H35 H -0.0398 0.9055 1.0942 0.076 Uiso 1 calc . . R .
C20 C 0.9978(5) -0.0376(5) 0.3110(5) 0.0669(16) Uani 1 d . . . .
H20 H 0.9452 -0.0903 0.3334 0.080 Uiso 1 calc . . R .
F3 F 0.0035(4) 0.3280(6) 0.6041(7) 0.201(4) Uani 1 d . . . U
C24 C -0.0198(5) 0.3889(5) 0.6595(5) 0.0607(15) Uani 1 d . . . .
C7 C 0.4602(8) 0.7485(5) 0.1457(5) 0.086(2) Uani 1 d . . . .
H7A H 0.4810 0.8099 0.1566 0.129 Uiso 1 calc . . GR .
H7B H 0.3746 0.7682 0.1308 0.129 Uiso 1 calc . . GR .
H7C H 0.5232 0.7288 0.0843 0.129 Uiso 1 calc . . GR .
C9 C 0.3332(5) 0.4372(6) 0.0720(5) 0.0661(16) Uani 1 d . . . .
H9 H 0.3326 0.4973 0.0092 0.079 Uiso 1 calc . . R .
C21 C 1.1111(6) -0.0464(6) 0.2347(6) 0.0769(19) Uani 1 d . . . .
H21 H 1.1354 -0.1052 0.2049 0.092 Uiso 1 calc . . R .
C22 C 1.1915(5) 0.0308(6) 0.2002(5) 0.0718(18) Uani 1 d . . . .
H22 H 1.2683 0.0241 0.1467 0.086 Uiso 1 calc . . R .


_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 Dy1 3.8659(5) 2_666 ?
Dy1 O1 2.348(3) 2_666 ?
Dy1 O1 2.284(3) . ?
Dy1 O6 2.300(3) . ?
Dy1 O3 2.320(3) . ?
Dy1 O4 2.286(3) . ?
Dy1 O2 2.616(3) . ?
Dy1 O5 2.290(3) . ?
Dy1 O7 2.570(3) 2_666 ?
O1 Dy1 2.348(3) 2_666 ?
O1 C2 1.328(5) . ?
O6 C27 1.263(5) . ?
O3 C13 1.248(5) . ?
O4 C11 1.274(5) . ?
O2 C3 1.378(5) . ?
O2 C8 1.437(5) . ?
O5 C25 1.257(5) . ?
O7 Dy1 2.570(3) 2_666 ?
O7 C1 1.390(5) . ?
O7 C7 1.421(7) . ?
C2 C1 1.390(6) . ?
C2 C3 1.408(5) . ?
F6 C10 1.296(6) . ?
C1 C6 1.372(6) . ?
C3 C4 1.373(6) . ?
C27 C26 1.411(6) . ?
C27 C28 1.483(5) . ?
F5 C10 1.297(7) . ?
F4 C10 1.332(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(7) . ?
C11 C12 1.362(6) . ?
C11 C10 1.522(7) . ?
C13 C12 1.425(6) . ?
C13 C14 1.486(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.376(6) . ?
C5 C6 1.395(7) . ?
C5 C9 1.458(7) . ?
C25 C24 1.521(6) . ?
C12 H12 0.9300 . ?
C14 C15 1.406(6) . ?
C14 C19 1.361(6) . ?
C28 C33 1.378(5) . ?
C28 C29 1.406(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.350(6) . ?
F1 C24 1.297(7) . ?
C6 H6 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.414(6) . ?
O8 C9 1.187(7) . ?
C32 C33 1.417(6) . ?
C32 C31 1.410(7) . ?
C32 C37 1.420(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C33 H33 0.9300 . ?
C31 C34 1.423(6) . ?
C31 C30 1.412(7) . ?
C18 C17 1.419(7) . ?
C18 C20 1.405(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.361(7) . ?
C37 H37 0.9300 . ?
C37 C36 1.369(7) . ?
C17 C16 1.405(7) . ?
C17 C23 1.413(6) . ?
F2 C24 1.297(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.362(6) . ?
C16 H16 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.358(8) . ?
C36 H36 0.9300 . ?
C36 C35 1.375(8) . ?
C29 H29 0.9300 . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.353(8) . ?
F3 C24 1.198(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.386(9) . ?
C22 H22 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 Dy1 32.91(7) 2_666 2_666 ?
O1 Dy1 Dy1 33.95(6) . 2_666 ?
O1 Dy1 O1 66.86(11) . 2_666 ?
O1 Dy1 O6 103.97(11) . . ?
O1 Dy1 O3 87.26(10) . . ?
O1 Dy1 O4 142.00(10) . . ?
O1 Dy1 O2 126.21(9) 2_666 . ?
O1 Dy1 O2 64.43(9) . . ?
O1 Dy1 O5 94.50(11) . . ?
O1 Dy1 O7 64.86(10) 2_666 2_666 ?
O1 Dy1 O7 131.13(10) . 2_666 ?
O6 Dy1 Dy1 89.76(8) . 2_666 ?
O6 Dy1 O1 76.01(9) . 2_666 ?
O6 Dy1 O3 147.60(11) . . ?
O6 Dy1 O2 136.96(10) . . ?
O6 Dy1 O7 71.34(10) . 2_666 ?
O3 Dy1 Dy1 82.92(7) . 2_666 ?
O3 Dy1 O1 81.00(9) . 2_666 ?
O3 Dy1 O2 75.35(10) . . ?
O3 Dy1 O7 78.37(11) . 2_666 ?
O4 Dy1 Dy1 156.58(7) . 2_666 ?
O4 Dy1 O1 138.10(10) . 2_666 ?
O4 Dy1 O6 109.71(11) . . ?
O4 Dy1 O3 73.66(10) . . ?
O4 Dy1 O2 78.88(11) . . ?
O4 Dy1 O5 79.86(11) . . ?
O4 Dy1 O7 77.53(10) . 2_666 ?
O2 Dy1 Dy1 95.95(7) . 2_666 ?
O5 Dy1 Dy1 119.68(9) . 2_666 ?
O5 Dy1 O1 137.65(10) . 2_666 ?
O5 Dy1 O6 72.18(10) . . ?
O5 Dy1 O3 138.09(10) . . ?
O5 Dy1 O2 67.99(10) . . ?
O5 Dy1 O7 126.78(11) . 2_666 ?
O7 Dy1 Dy1 97.51(7) 2_666 2_666 ?
O7 Dy1 O2 148.63(10) 2_666 . ?
Dy1 O1 Dy1 113.14(11) . 2_666 ?
C2 O1 Dy1 118.9(3) . 2_666 ?
C2 O1 Dy1 125.9(2) . . ?
C27 O6 Dy1 139.9(3) . . ?
C13 O3 Dy1 136.7(3) . . ?
C11 O4 Dy1 133.0(3) . . ?
C3 O2 Dy1 115.5(2) . . ?
C3 O2 C8 116.4(4) . . ?
C8 O2 Dy1 123.6(3) . . ?
C25 O5 Dy1 135.8(3) . . ?
C1 O7 Dy1 113.4(3) . 2_666 ?
C1 O7 C7 116.6(4) . . ?
C7 O7 Dy1 128.2(3) . 2_666 ?
O1 C2 C1 121.7(4) . . ?
O1 C2 C3 120.3(4) . . ?
C1 C2 C3 118.0(4) . . ?
O7 C1 C2 113.4(4) . . ?
C6 C1 O7 124.9(4) . . ?
C6 C1 C2 121.7(4) . . ?
O2 C3 C2 113.4(4) . . ?
C4 C3 O2 125.6(4) . . ?
C4 C3 C2 121.0(4) . . ?
O6 C27 C26 122.0(4) . . ?
O6 C27 C28 117.0(4) . . ?
C26 C27 C28 121.0(3) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
O4 C11 C12 129.0(4) . . ?
O4 C11 C10 113.0(4) . . ?
C12 C11 C10 118.0(4) . . ?
O3 C13 C12 122.9(4) . . ?
O3 C13 C14 117.1(4) . . ?
C12 C13 C14 120.0(4) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 C27 122.1(4) . . ?
C25 C26 H26 119.0 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 C9 119.8(5) . . ?
C6 C5 C9 119.1(5) . . ?
O5 C25 C26 128.1(4) . . ?
O5 C25 C24 113.7(4) . . ?
C26 C25 C24 118.2(4) . . ?
C11 C12 C13 122.5(4) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C15 C14 C13 118.7(4) . . ?
C19 C14 C13 121.8(4) . . ?
C19 C14 C15 119.4(4) . . ?
C33 C28 C27 122.3(4) . . ?
C33 C28 C29 119.2(4) . . ?
C29 C28 C27 118.5(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
F6 C10 F5 109.6(5) . . ?
F6 C10 F4 104.9(6) . . ?
F6 C10 C11 115.7(4) . . ?
F5 C10 F4 103.4(5) . . ?
F5 C10 C11 112.1(5) . . ?
F4 C10 C11 110.3(5) . . ?
C1 C6 C5 118.8(5) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C14 C19 H19 119.1 . . ?
C14 C19 C18 121.8(4) . . ?
C18 C19 H19 119.1 . . ?
C33 C32 C37 121.0(4) . . ?
C31 C32 C33 119.7(4) . . ?
C31 C32 C37 119.3(4) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C28 C33 C32 120.7(4) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C32 C31 C34 118.8(4) . . ?
C32 C31 C30 118.1(4) . . ?
C30 C31 C34 123.0(5) . . ?
C19 C18 C17 117.9(4) . . ?
C20 C18 C19 122.9(5) . . ?
C20 C18 C17 119.2(4) . . ?
C31 C34 H34 120.1 . . ?
C35 C34 C31 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C32 C37 H37 120.2 . . ?
C36 C37 C32 119.6(5) . . ?
C36 C37 H37 120.2 . . ?
C16 C17 C18 118.8(4) . . ?
C16 C17 C23 123.0(5) . . ?
C23 C17 C18 118.2(5) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 C31 121.4(5) . . ?
C29 C30 H30 119.3 . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C17 C23 H23 119.7 . . ?
C22 C23 C17 120.6(6) . . ?
C22 C23 H23 119.7 . . ?
C37 C36 H36 119.5 . . ?
C37 C36 C35 120.9(5) . . ?
C35 C36 H36 119.5 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.6 . . ?
C34 C35 C36 121.5(5) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C18 C20 H20 119.8 . . ?
C21 C20 C18 120.5(6) . . ?
C21 C20 H20 119.8 . . ?
F1 C24 C25 112.3(5) . . ?
F2 C24 C25 112.3(5) . . ?
F2 C24 F1 97.7(5) . . ?
F3 C24 C25 115.5(4) . . ?
F3 C24 F1 106.9(7) . . ?
F3 C24 F2 110.5(6) . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C9 H9 116.9 . . ?
O8 C9 C5 126.2(6) . . ?
O8 C9 H9 116.9 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.838
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1957976'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H38 Dy2 F12 O18 S4'
_chemical_formula_sum            'C52 H38 Dy2 F12 O18 S4'
_chemical_formula_weight         1632.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.6988(14)
_cell_length_b                   23.426(3)
_cell_length_c                   11.9469(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.7750(10)
_cell_angle_gamma                90.00
_cell_volume                     3081.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6114
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.336
_cell_measurement_theta_min      2.279
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1146 before and 0.0489 after correction. The Ratio of minimum to maximum transmission is 0.7097. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22758
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.93
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4693
_reflns_number_total             6171
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6171
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0546P)²+9.0236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C14, C15
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 S2, C13
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C20(H20), C24(H24), C6(H6), C11(H11), C3(H3), C15(H15), C7(H7),
 C16(H16), C8(H8)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.37909(2) 0.441406(12) 0.44089(3) 0.04001(11) Uani 1 d . . . .
S1 S 0.1339(2) 0.62133(9) 0.3382(2) 0.0757(6) Uani 1 d . . . .
S2 S 0.6918(3) 0.32665(13) 0.3489(3) 0.1028(9) Uani 1 d . . . U
O3 O 0.2401(4) 0.50949(17) 0.3401(4) 0.0433(10) Uani 1 d . . . .
O1 O 0.5291(3) 0.49513(16) 0.4057(4) 0.0390(9) Uani 1 d . . . .
O7 O 0.7441(4) 0.5299(2) 0.4219(4) 0.0489(11) Uani 1 d . . . .
O4 O 0.2106(4) 0.39294(18) 0.3342(4) 0.0510(11) Uani 1 d . . . .
O6 O 0.5139(4) 0.37203(19) 0.4378(4) 0.0543(12) Uani 1 d . . . .
O2 O 0.3914(4) 0.43430(18) 0.2217(4) 0.0479(11) Uani 1 d . . . .
O5 O 0.3777(5) 0.3730(2) 0.5814(5) 0.0627(13) Uani 1 d . . . .
O9 O 0.6233(4) 0.4147(2) -0.0631(4) 0.0582(12) Uani 1 d . . . .
O8 O 0.7803(5) 0.4722(3) 0.0092(5) 0.0702(15) Uani 1 d . . . .
C14 C 0.7030(6) 0.2373(2) 0.5023(6) 0.0444(14) Uani 1 d . . . U
H14 H 0.6903 0.2128 0.5582 0.053 Uiso 1 calc . . R .
C23 C 0.6808(5) 0.5018(3) 0.3176(6) 0.0434(14) Uani 1 d . . . .
C22 C 0.5679(5) 0.4828(3) 0.3134(6) 0.0396(13) Uani 1 d . . . .
C20 C 0.5377(6) 0.4401(3) 0.1185(6) 0.0469(15) Uani 1 d . . . .
H20 H 0.4891 0.4191 0.0538 0.056 Uiso 1 calc . . R .
C21 C 0.4996(5) 0.4520(2) 0.2145(6) 0.0412(14) Uani 1 d . . . .
C24 C 0.7207(6) 0.4904(3) 0.2217(6) 0.0464(15) Uani 1 d . . . .
H24 H 0.7968 0.5033 0.2246 0.056 Uiso 1 calc . . R .
C19 C 0.6491(6) 0.4602(3) 0.1218(6) 0.0447(15) Uani 1 d . . . .
F1 F 0.0668(7) 0.3229(4) 0.1453(9) 0.180(4) Uani 1 d . . . .
C18 C 0.6925(6) 0.4503(3) 0.0189(6) 0.0492(16) Uani 1 d . . . .
C12 C 0.5450(6) 0.3231(3) 0.4818(6) 0.0514(16) Uani 1 d . . . .
F6 F 0.3975(7) 0.2381(3) 0.7092(7) 0.143(3) Uani 1 d . . . .
C4 C 0.1331(5) 0.5104(3) 0.2724(6) 0.0429(14) Uani 1 d . . . .
F2 F -0.0815(5) 0.3661(3) 0.1638(8) 0.159(4) Uani 1 d . . . .
C6 C -0.0320(6) 0.5823(3) 0.1527(7) 0.0553(17) Uani 1 d . . . .
H6 H -0.0782 0.5585 0.0919 0.066 Uiso 1 calc . . R .
C11 C 0.4936(7) 0.2957(3) 0.5592(8) 0.068(2) Uani 1 d . . . .
H11 H 0.5157 0.2582 0.5823 0.081 Uiso 1 calc . . R .
C2 C 0.1094(6) 0.4070(3) 0.2619(6) 0.0489(16) Uani 1 d . . . .
C3 C 0.0657(6) 0.4602(3) 0.2251(6) 0.0543(17) Uani 1 d . . . .
H3 H -0.0105 0.4638 0.1671 0.065 Uiso 1 calc . . R .
C13 C 0.6405(7) 0.2949(3) 0.4500(7) 0.0646(16) Uani 1 d . . . U
C10 C 0.4137(7) 0.3223(3) 0.6002(7) 0.0595(18) Uani 1 d . . . .
C25 C 0.8512(7) 0.5577(4) 0.4232(8) 0.087(3) Uani 1 d . . . .
H25A H 0.8324 0.5846 0.3589 0.130 Uiso 1 calc . . GR .
H25B H 0.9079 0.5300 0.4142 0.130 Uiso 1 calc . . GR .
H25C H 0.8862 0.5774 0.4974 0.130 Uiso 1 calc . . GR .
F4 F 0.2484(8) 0.2875(5) 0.6383(11) 0.219(6) Uani 1 d . . . .
F5 F 0.3800(11) 0.3159(4) 0.7853(9) 0.195(5) Uani 1 d . . . .
C5 C 0.0728(6) 0.5659(3) 0.2449(6) 0.0481(15) Uani 1 d . . . .
F3 F 0.0329(8) 0.3190(4) 0.2976(9) 0.179(4) Uani 1 d . . . .
C17 C 0.6551(8) 0.4052(4) -0.1716(7) 0.069(2) Uani 1 d . . . .
H17A H 0.6349 0.4386 -0.2210 0.103 Uiso 1 calc . . GR .
H17B H 0.6105 0.3731 -0.2146 0.103 Uiso 1 calc . . GR .
H17C H 0.7406 0.3978 -0.1495 0.103 Uiso 1 calc . . GR .
C26 C 0.3193(7) 0.4004(4) 0.1233(7) 0.079(3) Uani 1 d . . . .
H26A H 0.3590 0.3645 0.1236 0.118 Uiso 1 calc . . GR .
H26B H 0.3098 0.4201 0.0503 0.118 Uiso 1 calc . . GR .
H26C H 0.2409 0.3938 0.1300 0.118 Uiso 1 calc . . GR .
C15 C 0.7880(9) 0.2338(5) 0.4360(10) 0.090(3) Uani 1 d . . . U
H15 H 0.8410 0.2031 0.4475 0.108 Uiso 1 calc . . R .
C9 C 0.3619(12) 0.2898(5) 0.6817(12) 0.100(3) Uani 1 d . . . .
C1 C 0.0290(8) 0.3557(4) 0.2121(10) 0.083(3) Uani 1 d . . . .
C7 C -0.0567(9) 0.6390(4) 0.1651(10) 0.090(3) Uani 1 d . . . .
H7 H -0.1233 0.6577 0.1122 0.109 Uiso 1 calc . . R .
C16 C 0.7888(9) 0.2754(5) 0.3584(11) 0.097(3) Uani 1 d . . . .
H16 H 0.8405 0.2749 0.3139 0.117 Uiso 1 calc . . R .
C8 C 0.0236(9) 0.6656(4) 0.2603(10) 0.086(3) Uani 1 d . . . .
H8 H 0.0180 0.7037 0.2798 0.103 Uiso 1 calc . . R .


_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 Dy1 3.8511(6) 3_666 ?
Dy1 O3 2.305(4) . ?
Dy1 O1 2.310(4) . ?
Dy1 O1 2.322(4) 3_666 ?
Dy1 O7 2.610(4) 3_666 ?
Dy1 O4 2.258(4) . ?
Dy1 O6 2.274(4) . ?
Dy1 O2 2.676(4) . ?
Dy1 O5 2.324(5) . ?
S1 C5 1.704(7) . ?
S1 C8 1.672(10) . ?
S2 C13 1.692(9) . ?
S2 C16 1.629(10) . ?
O3 C4 1.239(7) . ?
O1 Dy1 2.322(4) 3_666 ?
O1 C22 1.358(7) . ?
O7 Dy1 2.610(4) 3_666 ?
O7 C23 1.382(7) . ?
O7 C25 1.407(8) . ?
O4 C2 1.250(8) . ?
O6 C12 1.261(8) . ?
O2 C21 1.362(7) . ?
O2 C26 1.434(8) . ?
O5 C10 1.256(8) . ?
O9 C18 1.331(8) . ?
O9 C17 1.482(8) . ?
O8 C18 1.189(8) . ?
C14 C13 1.561(9) . ?
C14 C15 1.468(11) . ?
C23 C22 1.379(8) . ?
C23 C24 1.401(8) . ?
C22 C21 1.385(9) . ?
C20 C21 1.392(9) . ?
C20 C19 1.373(9) . ?
C24 C19 1.396(9) . ?
C19 C18 1.499(9) . ?
F1 C1 1.289(11) . ?
C12 C11 1.417(10) . ?
C12 C13 1.455(10) . ?
F6 C9 1.286(12) . ?
C4 C3 1.423(9) . ?
C4 C5 1.461(9) . ?
F2 C1 1.249(10) . ?
C6 C5 1.397(9) . ?
C6 C7 1.378(12) . ?
C11 C10 1.346(11) . ?
C2 C3 1.363(10) . ?
C2 C1 1.519(10) . ?
C10 C9 1.515(12) . ?
F4 C9 1.253(14) . ?
F5 C9 1.332(14) . ?
F3 C1 1.323(12) . ?
C15 C16 1.348(14) . ?
C7 C8 1.357(13) . ?

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 Dy1 89.95(10) . 3_666 ?
O3 Dy1 O1 88.46(14) . . ?
O3 Dy1 O1 91.45(14) . 3_666 ?
O3 Dy1 O7 73.02(15) . 3_666 ?
O3 Dy1 O2 78.11(14) . . ?
O3 Dy1 O5 132.69(16) . . ?
O1 Dy1 Dy1 33.66(9) 3_666 3_666 ?
O1 Dy1 Dy1 33.85(10) . 3_666 ?
O1 Dy1 O1 67.51(16) . 3_666 ?
O1 Dy1 O7 63.00(13) 3_666 3_666 ?
O1 Dy1 O7 126.06(14) . 3_666 ?
O1 Dy1 O2 63.92(13) . . ?
O1 Dy1 O2 130.43(13) 3_666 . ?
O1 Dy1 O5 134.26(17) . . ?
O1 Dy1 O5 89.18(17) 3_666 . ?
O7 Dy1 Dy1 94.55(9) 3_666 3_666 ?
O7 Dy1 O2 148.70(14) 3_666 . ?
O4 Dy1 Dy1 163.35(12) . 3_666 ?
O4 Dy1 O3 74.11(15) . . ?
O4 Dy1 O1 137.96(15) . . ?
O4 Dy1 O1 148.22(15) . 3_666 ?
O4 Dy1 O7 85.53(15) . 3_666 ?
O4 Dy1 O6 96.28(17) . . ?
O4 Dy1 O2 75.03(15) . . ?
O4 Dy1 O5 80.99(18) . . ?
O6 Dy1 Dy1 95.04(12) . 3_666 ?
O6 Dy1 O3 148.98(17) . . ?
O6 Dy1 O1 79.21(15) . . ?
O6 Dy1 O1 109.39(15) . 3_666 ?
O6 Dy1 O7 136.67(16) . 3_666 ?
O6 Dy1 O2 70.89(16) . . ?
O6 Dy1 O5 72.14(17) . . ?
O2 Dy1 Dy1 97.31(9) . 3_666 ?
O5 Dy1 Dy1 114.21(14) . 3_666 ?
O5 Dy1 O7 65.39(16) . 3_666 ?
O5 Dy1 O2 132.82(16) . . ?
C8 S1 C5 92.0(4) . . ?
C16 S2 C13 91.9(5) . . ?
C4 O3 Dy1 137.0(4) . . ?
Dy1 O1 Dy1 112.49(16) . 3_666 ?
C22 O1 Dy1 125.7(3) . 3_666 ?
C22 O1 Dy1 121.0(3) . . ?
C23 O7 Dy1 116.6(3) . 3_666 ?
C23 O7 C25 115.7(5) . . ?
C25 O7 Dy1 123.5(4) . 3_666 ?
C2 O4 Dy1 134.3(4) . . ?
C12 O6 Dy1 138.3(5) . . ?
C21 O2 Dy1 113.7(4) . . ?
C21 O2 C26 114.7(5) . . ?
C26 O2 Dy1 128.8(4) . . ?
C10 O5 Dy1 134.3(5) . . ?
C18 O9 C17 117.9(5) . . ?
C15 C14 C13 98.2(7) . . ?
O7 C23 C24 127.1(5) . . ?
C22 C23 O7 113.6(5) . . ?
C22 C23 C24 119.3(6) . . ?
O1 C22 C23 118.8(6) . . ?
O1 C22 C21 123.3(5) . . ?
C23 C22 C21 117.9(5) . . ?
C19 C20 C21 118.2(6) . . ?
O2 C21 C22 112.6(5) . . ?
O2 C21 C20 123.7(6) . . ?
C22 C21 C20 123.6(6) . . ?
C19 C24 C23 121.7(6) . . ?
C20 C19 C24 119.2(6) . . ?
C20 C19 C18 120.3(6) . . ?
C24 C19 C18 120.5(6) . . ?
O9 C18 C19 114.3(6) . . ?
O8 C18 O9 122.0(6) . . ?
O8 C18 C19 123.8(7) . . ?
O6 C12 C11 123.9(7) . . ?
O6 C12 C13 116.3(7) . . ?
C11 C12 C13 119.8(7) . . ?
O3 C4 C3 123.1(6) . . ?
O3 C4 C5 117.8(5) . . ?
C3 C4 C5 119.0(6) . . ?
C7 C6 C5 110.0(7) . . ?
C10 C11 C12 121.8(7) . . ?
O4 C2 C3 128.9(6) . . ?
O4 C2 C1 112.2(7) . . ?
C3 C2 C1 118.9(7) . . ?
C2 C3 C4 122.1(6) . . ?
C14 C13 S2 115.8(5) . . ?
C12 C13 S2 118.4(6) . . ?
C12 C13 C14 125.8(7) . . ?
O5 C10 C11 127.2(7) . . ?
O5 C10 C9 114.1(8) . . ?
C11 C10 C9 118.7(8) . . ?
C4 C5 S1 117.8(5) . . ?
C6 C5 S1 111.5(5) . . ?
C6 C5 C4 130.6(6) . . ?
C16 C15 C14 119.7(8) . . ?
F6 C9 C10 118.1(10) . . ?
F6 C9 F5 105.1(11) . . ?
F4 C9 F6 105.8(11) . . ?
F4 C9 C10 110.8(10) . . ?
F4 C9 F5 102.5(12) . . ?
F5 C9 C10 113.1(10) . . ?
F1 C1 C2 114.7(8) . . ?
F1 C1 F3 99.3(10) . . ?
F2 C1 F1 110.4(9) . . ?
F2 C1 C2 115.7(8) . . ?
F2 C1 F3 104.1(9) . . ?
F3 C1 C2 110.9(8) . . ?
C8 C7 C6 115.0(8) . . ?
C15 C16 S2 114.4(8) . . ?
C7 C8 S1 111.5(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
