# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_exp_9403
_database_code_depnum_ccdc_archive 'CCDC 1815605'
_audit_update_record             
;
2018-07-19 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H32 Dy F9 N2 O9'
_chemical_formula_weight         1078.22

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7420(16)
_cell_length_b                   12.7566(17)
_cell_length_c                   16.960(2)
_cell_angle_alpha                85.703(11)
_cell_angle_beta                 80.218(12)
_cell_angle_gamma                66.118(13)
_cell_volume                     2094.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3542
_cell_measurement_theta_min      3.9220
_cell_measurement_theta_max      68.5240

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             1070
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    10.442
_shelx_estimated_absorpt_T_min   0.489
_shelx_estimated_absorpt_T_max   0.529
_exptl_absorpt_correction_T_min  0.31416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14387
_diffrn_reflns_av_unetI/netI     0.1115
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.790
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_full        67.249
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7479
_reflns_number_gt                5324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7479
_refine_ls_number_parameters     598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.21042(5) 0.80511(4) 0.77133(3) 0.04146(18) Uani 1 1 d . . . . .
F1 F 0.3552(6) 0.6191(5) 0.5149(4) 0.0732(17) Uani 1 1 d . . . . .
F2 F 0.3328(7) 0.7600(5) 0.4335(4) 0.0761(18) Uani 1 1 d . . . . .
F3 F 0.5039(6) 0.6924(5) 0.4995(4) 0.0736(17) Uani 1 1 d . . . . .
F4 F 0.1600(8) 0.3992(5) 0.6929(6) 0.122(3) Uani 1 1 d . . . . .
F5 F 0.3504(7) 0.4013(5) 0.7104(4) 0.086(2) Uani 1 1 d . . . . .
F6 F 0.2023(8) 0.4028(5) 0.8101(5) 0.099(2) Uani 1 1 d . . . . .
F7 F -0.0150(7) 0.7449(5) 1.0939(4) 0.085(2) Uani 1 1 d . . . . .
F8 F 0.0365(7) 0.6161(5) 1.0046(4) 0.081(2) Uani 1 1 d . . . . .
F9 F 0.1940(5) 0.6445(4) 1.0485(3) 0.0633(15) Uani 1 1 d . . . . .
N1 N 0.4594(7) 0.6873(5) 0.7921(4) 0.0437(17) Uani 1 1 d . . . . .
N2 N 0.3393(7) 0.9173(5) 0.8145(4) 0.0407(16) Uani 1 1 d . . . . .
O1 O 0.3153(6) 0.7530(5) 0.6417(4) 0.0512(15) Uani 1 1 d . . . . .
O2 O 0.1540(6) 0.9682(4) 0.6913(3) 0.0417(13) Uani 1 1 d . . . . .
O3 O -0.1445(7) 1.4694(5) 0.5694(4) 0.0642(18) Uani 1 1 d . . . . .
O4 O 0.2270(5) 0.6168(4) 0.7624(4) 0.0435(14) Uani 1 1 d . . . . .
O5 O 0.0084(6) 0.8161(5) 0.7344(4) 0.0473(15) Uani 1 1 d . . . . .
O6 O -0.5502(7) 0.9829(7) 0.6010(4) 0.071(2) Uani 1 1 d . . . . .
O7 O 0.1710(6) 0.7455(4) 0.9034(4) 0.0441(14) Uani 1 1 d . . . . .
O8 O 0.0406(6) 0.9580(4) 0.8434(4) 0.0436(14) Uani 1 1 d . . . . .
O9 O -0.5326(6) 1.3690(5) 0.8716(4) 0.0519(16) Uani 1 1 d . . . . .
C1 C 0.5208(9) 0.5760(7) 0.7795(6) 0.054(2) Uani 1 1 d . . . . .
H1 H 0.473549 0.540256 0.758609 0.065 Uiso 1 1 calc R U . . .
C2 C 0.6544(9) 0.5086(8) 0.7963(7) 0.068(3) Uani 1 1 d . . . . .
H2 H 0.694403 0.430550 0.785320 0.081 Uiso 1 1 calc R U . . .
C3 C 0.7235(9) 0.5578(8) 0.8281(6) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.811745 0.513922 0.839392 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6620(8) 0.6757(7) 0.8442(5) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.7274(9) 0.7343(9) 0.8785(6) 0.056(3) Uani 1 1 d . . . . .
H5 H 0.813142 0.692826 0.894063 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6685(9) 0.8472(9) 0.8890(6) 0.056(2) Uani 1 1 d . . . . .
H6 H 0.714581 0.882693 0.911427 0.068 Uiso 1 1 calc R U . . .
C7 C 0.5382(9) 0.9149(7) 0.8671(5) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.4716(10) 1.0347(8) 0.8747(6) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.513914 1.074406 0.896144 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3470(10) 1.0931(7) 0.8515(6) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.304669 1.172576 0.855100 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2829(8) 1.0305(7) 0.8217(5) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.196746 1.070624 0.806315 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4639(7) 0.8586(7) 0.8362(5) 0.0373(18) Uani 1 1 d . . . . .
C12 C 0.5276(8) 0.7381(7) 0.8250(5) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.2902(9) 0.7997(7) 0.5744(6) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.3696(11) 0.7183(8) 0.5047(7) 0.062(3) Uani 1 1 d . . . . .
C15 C 0.2037(9) 0.9104(7) 0.5586(6) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.185796 0.930525 0.506595 0.056 Uiso 1 1 calc R U . . .
C16 C 0.1410(8) 0.9944(7) 0.6192(6) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.0632(8) 1.1185(7) 0.6013(5) 0.0420(19) Uani 1 1 d . . . . .
C18 C 0.0407(9) 1.1624(7) 0.5260(6) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.074317 1.112187 0.483014 0.058 Uiso 1 1 calc R U . . .
C19 C -0.0303(10) 1.2789(8) 0.5112(6) 0.061(3) Uani 1 1 d . . . . .
H19 H -0.046409 1.305690 0.459837 0.073 Uiso 1 1 calc R U . . .
C20 C -0.0760(9) 1.3535(8) 0.5748(7) 0.056(2) Uani 1 1 d . . . . .
C21 C -0.0536(9) 1.3108(7) 0.6513(6) 0.051(2) Uani 1 1 d . . . . .
H21 H -0.083760 1.360976 0.694196 0.061 Uiso 1 1 calc R U . . .
C22 C 0.0120(9) 1.1963(7) 0.6638(5) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.022972 1.169298 0.715746 0.059 Uiso 1 1 calc R U . . .
C23 C -0.1666(11) 1.5195(8) 0.4911(7) 0.072(3) Uani 1 1 d . . . . .
H23A H -0.079564 1.498954 0.456763 0.108 Uiso 1 1 calc R U . . .
H23B H -0.211160 1.601444 0.495598 0.108 Uiso 1 1 calc R U . . .
H23C H -0.223741 1.491516 0.468977 0.108 Uiso 1 1 calc R U . . .
C24 C 0.1538(9) 0.5749(7) 0.7369(5) 0.044(2) Uani 1 1 d . . . . .
C25 C 0.2179(13) 0.4426(8) 0.7372(7) 0.068(3) Uani 1 1 d . . . . .
C26 C 0.0289(9) 0.6314(7) 0.7104(5) 0.049(2) Uani 1 1 d . . . . .
H26 H -0.012992 0.588541 0.692544 0.059 Uiso 1 1 calc R U . . .
C27 C -0.0379(8) 0.7523(7) 0.7095(5) 0.0397(19) Uani 1 1 d . . . . .
C28 C -0.1755(8) 0.8103(7) 0.6818(5) 0.0415(19) Uani 1 1 d . . . . .
C29 C -0.2479(9) 0.7526(8) 0.6571(5) 0.050(2) Uani 1 1 d . . . . .
H29 H -0.212494 0.672958 0.658774 0.060 Uiso 1 1 calc R U . . .
C30 C -0.3702(10) 0.8127(9) 0.6305(6) 0.058(3) Uani 1 1 d . . . . .
H30 H -0.417224 0.773066 0.613938 0.070 Uiso 1 1 calc R U . . .
C31 C -0.4262(9) 0.9308(9) 0.6274(5) 0.054(2) Uani 1 1 d . . . . .
C32 C -0.3582(9) 0.9911(8) 0.6529(6) 0.054(2) Uani 1 1 d . . . . .
H32 H -0.395982 1.070837 0.652731 0.064 Uiso 1 1 calc R U . . .
C33 C -0.2327(9) 0.9296(8) 0.6786(5) 0.049(2) Uani 1 1 d . . . . .
H33 H -0.185068 0.969204 0.694287 0.059 Uiso 1 1 calc R U . . .
C34 C -0.6038(10) 1.1034(11) 0.5912(8) 0.089(4) Uani 1 1 d . . . . .
H34A H -0.629203 1.139062 0.642715 0.134 Uiso 1 1 calc R U . . .
H34B H -0.683470 1.127788 0.564947 0.134 Uiso 1 1 calc R U . . .
H34C H -0.535073 1.125179 0.559394 0.134 Uiso 1 1 calc R U . . .
C35 C 0.0707(9) 0.7836(6) 0.9592(5) 0.0398(19) Uani 1 1 d . . . . .
C36 C 0.0672(10) 0.6974(7) 1.0282(6) 0.054(2) Uani 1 1 d . . . . .
C37 C -0.0449(8) 0.8885(6) 0.9637(5) 0.0396(18) Uani 1 1 d . . . . .
H37 H -0.114881 0.903216 1.007283 0.048 Uiso 1 1 calc R U . . .
C38 C -0.0556(8) 0.9717(6) 0.9023(5) 0.0395(19) Uani 1 1 d . . . . .
C39 C -0.1851(8) 1.0757(6) 0.8988(5) 0.0406(19) Uani 1 1 d . . . . .
C40 C -0.2775(8) 1.1257(6) 0.9663(5) 0.0382(19) Uani 1 1 d . . . . .
H40 H -0.260398 1.092572 1.016160 0.046 Uiso 1 1 calc R U . . .
C41 C -0.3975(8) 1.2264(6) 0.9608(5) 0.0418(19) Uani 1 1 d . . . . .
H41 H -0.458743 1.260737 1.006340 0.050 Uiso 1 1 calc R U . . .
C42 C -0.4207(9) 1.2723(6) 0.8851(6) 0.045(2) Uani 1 1 d . . . . .
C43 C -0.3287(9) 1.2203(7) 0.8175(6) 0.045(2) Uani 1 1 d . . . . .
H43 H -0.347248 1.250136 0.767001 0.055 Uiso 1 1 calc R U . . .
C44 C -0.2105(8) 1.1252(6) 0.8247(5) 0.0398(18) Uani 1 1 d . . . . .
H44 H -0.146996 1.093680 0.779335 0.048 Uiso 1 1 calc R U . . .
C45 C -0.6242(10) 1.4334(8) 0.9376(6) 0.062(3) Uani 1 1 d . . . . .
H45A H -0.676085 1.391687 0.964673 0.093 Uiso 1 1 calc R U . . .
H45B H -0.686044 1.505554 0.918891 0.093 Uiso 1 1 calc R U . . .
H45C H -0.572606 1.446652 0.973844 0.093 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.305(7) . ?
Dy1 O5 2.307(5) . ?
Dy1 O8 2.312(6) . ?
Dy1 O2 2.318(5) . ?
Dy1 O7 2.337(6) . ?
Dy1 O4 2.350(5) . ?
Dy1 N1 2.554(6) . ?
Dy1 N2 2.571(6) . ?
F1 C14 1.331(11) . ?
F2 C14 1.339(11) . ?
F3 C14 1.332(11) . ?
F4 C25 1.325(10) . ?
F5 C25 1.312(13) . ?
F6 C25 1.311(13) . ?
F7 C36 1.312(11) . ?
F8 C36 1.315(10) . ?
F9 C36 1.345(10) . ?
N1 C1 1.317(10) . ?
N1 C12 1.359(10) . ?
N2 C10 1.326(10) . ?
N2 C11 1.342(9) . ?
O1 C13 1.267(10) . ?
O2 C16 1.259(10) . ?
O3 C20 1.363(10) . ?
O3 C23 1.443(12) . ?
O4 C24 1.258(9) . ?
O5 C27 1.241(9) . ?
O6 C31 1.363(10) . ?
O6 C34 1.414(13) . ?
O7 C35 1.261(10) . ?
O8 C38 1.274(10) . ?
O9 C42 1.367(8) . ?
O9 C45 1.415(11) . ?
C1 C2 1.408(11) . ?
C2 C3 1.342(13) . ?
C3 C4 1.404(12) . ?
C4 C12 1.419(10) . ?
C4 C5 1.422(12) . ?
C5 C6 1.330(13) . ?
C6 C7 1.412(11) . ?
C7 C8 1.406(12) . ?
C7 C11 1.446(10) . ?
C8 C9 1.352(12) . ?
C9 C10 1.412(11) . ?
C11 C12 1.419(11) . ?
C13 C15 1.376(11) . ?
C13 C14 1.525(13) . ?
C15 C16 1.416(12) . ?
C16 C17 1.496(11) . ?
C17 C18 1.376(11) . ?
C17 C22 1.390(12) . ?
C18 C19 1.395(11) . ?
C19 C20 1.380(14) . ?
C20 C21 1.389(13) . ?
C21 C22 1.359(11) . ?
C24 C26 1.376(11) . ?
C24 C25 1.543(12) . ?
C26 C27 1.413(11) . ?
C27 C28 1.500(10) . ?
C28 C33 1.392(11) . ?
C28 C29 1.393(11) . ?
C29 C30 1.361(11) . ?
C30 C31 1.378(13) . ?
C31 C32 1.388(12) . ?
C32 C33 1.384(11) . ?
C35 C37 1.406(10) . ?
C35 C36 1.551(11) . ?
C37 C38 1.415(11) . ?
C38 C39 1.490(10) . ?
C39 C44 1.382(11) . ?
C39 C40 1.383(12) . ?
C40 C41 1.415(10) . ?
C41 C42 1.391(11) . ?
C42 C43 1.389(13) . ?
C43 C44 1.372(10) . ?

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 O5 88.0(2) . . ?
O1 Dy1 O8 140.71(19) . . ?
O5 Dy1 O8 75.76(19) . . ?
O1 Dy1 O2 71.2(2) . . ?
O5 Dy1 O2 78.70(19) . . ?
O8 Dy1 O2 70.6(2) . . ?
O1 Dy1 O7 147.2(2) . . ?
O5 Dy1 O7 97.1(2) . . ?
O8 Dy1 O7 71.31(19) . . ?
O2 Dy1 O7 141.6(2) . . ?
O1 Dy1 O4 76.2(2) . . ?
O5 Dy1 O4 72.39(18) . . ?
O8 Dy1 O4 129.3(2) . . ?
O2 Dy1 O4 136.71(19) . . ?
O7 Dy1 O4 74.7(2) . . ?
O1 Dy1 N1 78.9(2) . . ?
O5 Dy1 N1 150.0(2) . . ?
O8 Dy1 N1 130.0(2) . . ?
O2 Dy1 N1 121.0(2) . . ?
O7 Dy1 N1 80.8(2) . . ?
O4 Dy1 N1 78.28(19) . . ?
O1 Dy1 N2 103.3(2) . . ?
O5 Dy1 N2 146.0(2) . . ?
O8 Dy1 N2 75.4(2) . . ?
O2 Dy1 N2 75.06(19) . . ?
O7 Dy1 N2 90.3(2) . . ?
O4 Dy1 N2 141.19(18) . . ?
N1 Dy1 N2 63.9(2) . . ?
C1 N1 C12 117.9(7) . . ?
C1 N1 Dy1 122.6(6) . . ?
C12 N1 Dy1 119.1(5) . . ?
C10 N2 C11 118.9(7) . . ?
C10 N2 Dy1 122.3(5) . . ?
C11 N2 Dy1 118.7(5) . . ?
C13 O1 Dy1 133.1(6) . . ?
C16 O2 Dy1 138.1(5) . . ?
C20 O3 C23 118.2(8) . . ?
C24 O4 Dy1 133.3(5) . . ?
C27 O5 Dy1 139.0(5) . . ?
C31 O6 C34 117.9(8) . . ?
C35 O7 Dy1 132.8(5) . . ?
C38 O8 Dy1 136.5(5) . . ?
C42 O9 C45 119.4(7) . . ?
N1 C1 C2 123.2(9) . . ?
C3 C2 C1 119.5(9) . . ?
C2 C3 C4 119.7(8) . . ?
C3 C4 C12 117.5(8) . . ?
C3 C4 C5 123.3(7) . . ?
C12 C4 C5 119.2(8) . . ?
C6 C5 C4 121.4(8) . . ?
C5 C6 C7 122.0(8) . . ?
C8 C7 C6 124.9(8) . . ?
C8 C7 C11 116.4(7) . . ?
C6 C7 C11 118.7(8) . . ?
C9 C8 C7 121.1(8) . . ?
C8 C9 C10 118.4(8) . . ?
N2 C10 C9 123.3(7) . . ?
N2 C11 C12 119.1(7) . . ?
N2 C11 C7 122.0(7) . . ?
C12 C11 C7 118.9(7) . . ?
N1 C12 C11 118.1(7) . . ?
N1 C12 C4 122.1(8) . . ?
C11 C12 C4 119.7(8) . . ?
O1 C13 C15 128.2(9) . . ?
O1 C13 C14 112.7(8) . . ?
C15 C13 C14 119.1(9) . . ?
F3 C14 F1 106.0(8) . . ?
F3 C14 F2 107.6(9) . . ?
F1 C14 F2 106.6(8) . . ?
F3 C14 C13 109.9(7) . . ?
F1 C14 C13 112.0(9) . . ?
F2 C14 C13 114.3(8) . . ?
C13 C15 C16 121.9(8) . . ?
O2 C16 C15 120.8(8) . . ?
O2 C16 C17 116.6(8) . . ?
C15 C16 C17 122.5(8) . . ?
C18 C17 C22 116.8(8) . . ?
C18 C17 C16 124.4(8) . . ?
C22 C17 C16 118.8(8) . . ?
C17 C18 C19 122.9(9) . . ?
C20 C19 C18 118.3(9) . . ?
O3 C20 C19 124.9(9) . . ?
O3 C20 C21 115.5(9) . . ?
C19 C20 C21 119.7(8) . . ?
C22 C21 C20 120.4(9) . . ?
C21 C22 C17 121.9(8) . . ?
O4 C24 C26 128.5(8) . . ?
O4 C24 C25 112.7(7) . . ?
C26 C24 C25 118.8(7) . . ?
F5 C25 F6 107.2(8) . . ?
F5 C25 F4 107.5(10) . . ?
F6 C25 F4 107.0(10) . . ?
F5 C25 C24 111.9(9) . . ?
F6 C25 C24 110.5(10) . . ?
F4 C25 C24 112.4(7) . . ?
C24 C26 C27 122.4(7) . . ?
O5 C27 C26 123.2(7) . . ?
O5 C27 C28 116.1(7) . . ?
C26 C27 C28 120.6(7) . . ?
C33 C28 C29 117.9(7) . . ?
C33 C28 C27 117.7(7) . . ?
C29 C28 C27 124.3(8) . . ?
C30 C29 C28 120.1(9) . . ?
C29 C30 C31 121.6(9) . . ?
O6 C31 C30 117.1(9) . . ?
O6 C31 C32 123.0(9) . . ?
C30 C31 C32 119.8(8) . . ?
C33 C32 C31 118.3(9) . . ?
C32 C33 C28 122.2(8) . . ?
O7 C35 C37 129.0(7) . . ?
O7 C35 C36 115.1(7) . . ?
C37 C35 C36 115.5(8) . . ?
F8 C36 F7 110.4(9) . . ?
F8 C36 F9 106.0(7) . . ?
F7 C36 F9 106.0(8) . . ?
F8 C36 C35 110.9(8) . . ?
F7 C36 C35 114.1(7) . . ?
F9 C36 C35 109.0(8) . . ?
C35 C37 C38 120.5(8) . . ?
O8 C38 C37 122.1(7) . . ?
O8 C38 C39 115.9(7) . . ?
C37 C38 C39 121.8(8) . . ?
C44 C39 C40 119.3(7) . . ?
C44 C39 C38 117.9(8) . . ?
C40 C39 C38 122.8(7) . . ?
C39 C40 C41 121.2(7) . . ?
C42 C41 C40 117.7(8) . . ?
O9 C42 C43 115.9(7) . . ?
O9 C42 C41 123.4(9) . . ?
C43 C42 C41 120.7(7) . . ?
C44 C43 C42 120.4(8) . . ?
C43 C44 C39 120.6(9) . . ?

_refine_diff_density_max         1.223
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_exp_8484
_database_code_depnum_ccdc_archive 'CCDC 1815606'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_audit_creation_date             2018-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H23 Cl3 Dy F9 N2 O6'
_chemical_formula_sum            'C42 H23 Cl3 Dy F9 N2 O6'
_chemical_formula_weight         1091.47
_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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5704(11)
_cell_length_b                   12.1367(11)
_cell_length_c                   15.4949(13)
_cell_angle_alpha                98.652(7)
_cell_angle_beta                 100.231(8)
_cell_angle_gamma                102.305(8)
_cell_volume                     2051.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.9430
_cell_measurement_theta_min      3.7940
_shelx_estimated_absorpt_T_max   0.478
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    12.367
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ad
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.1673
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11224
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        59.999
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         4.335
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00   7.00   1.00    1.00    --  -56.18  61.00 -60.00   79
  2  ω     12.00  49.00   1.00    1.00    --    0.00  57.00 -30.00   37
  3  ω    -20.00   6.00   1.00    1.00    --    0.00  57.00 -30.00   26
  4  ω     -4.00  23.00   1.00    1.00    --    0.00 -57.00-180.00   27
  5  ω    -71.00 -28.00   1.00    1.00    --    0.00 -57.00-180.00   43
  6  ω     21.00 110.00   1.00    1.00    --   56.18-125.00-120.00   89
  7  ω     70.00 101.00   1.00    1.00    --  112.35-111.00-180.00   31
  8  ω     94.00 141.00   1.00    1.00    --  112.35 -91.00-120.00   47
  9  ω    139.00 176.00   1.00    1.00    --  112.35  25.00-180.00   37
 10  ω    113.00 178.00   1.00    1.00    --  112.35 111.00-120.00   65
 11  ω    115.00 174.00   1.00    1.00    --  112.35 111.00-150.00   59
 12  ω     96.00 174.00   1.00    1.00    --  112.35  50.00-120.00   78
 13  ω    100.00 162.00   1.00    1.00    --  112.35 111.00-180.00   62
 14  ω     92.00 177.00   1.00    1.00    --  112.35  37.00 -30.00   85
 15  ω     77.00 131.00   1.00    1.00    --  112.35 -63.00  60.00   54
 16  ω     53.00 112.00   1.00    1.00    --  112.35-111.00  60.00   59
 17  ω     46.00  72.00   1.00    1.00    --   56.18 -77.00  30.00   26
 18  ω     39.00 145.00   1.00    1.00    --  112.35 -37.00 150.00  106
 19  ω     49.00 116.00   1.00    1.00    --  112.35 -37.00 -90.00   67
 20  ω     68.00 121.00   1.00    1.00    --  112.35  25.00-180.00   53
 21  ω     49.00 118.00   1.00    1.00    --  112.35 -63.00-150.00   69
 22  ω     46.00 113.00   1.00    1.00    --  112.35-111.00-120.00   67
 23  ω    -14.00  16.00   1.00    1.00    --   56.18 -77.00  30.00   30
 24  ω    -76.00  -7.00   1.00    1.00    --  -56.18  61.00  90.00   69
 25  ω    -77.00 -31.00   1.00    1.00    --  -56.18  61.00  30.00   46
 26  ω    -80.00 -42.00   1.00    1.00    --    0.00 178.00  60.00   38
 27  ω   -118.00 -26.00   1.00    1.00    --  -56.18 -77.00 120.00   92
 28  ω   -118.00 -80.00   1.00    1.00    --  -56.18 -94.00  90.00   38
 29  ω   -119.00 -80.00   1.00    1.00    --  -56.18 -94.00   0.00   39
 30  ω   -129.00 -83.00   1.00    1.00    --  -56.18 -94.00  60.00   46
 31  ω   -123.00 -84.00   1.00    1.00    --  -56.18 -94.00-150.00   39
 32  ω   -120.00 -95.00   1.00    1.00    --  -56.18-125.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1126625000
_diffrn_orient_matrix_UB_12      -0.0708235000
_diffrn_orient_matrix_UB_13      0.0242692000
_diffrn_orient_matrix_UB_21      0.0793170000
_diffrn_orient_matrix_UB_22      -0.0682810000
_diffrn_orient_matrix_UB_23      0.0490862000
_diffrn_orient_matrix_UB_31      0.0224958000
_diffrn_orient_matrix_UB_32      0.0887341000
_diffrn_orient_matrix_UB_33      0.0872662000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3381
_reflns_number_total             6059
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     1887
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
3. Others
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C12(H12), C13(H13), C15(H15),
 C16(H16), C18(H18), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C31(H31),
  C32(H32), C33(H33), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0685(10) 1.4006(9) 1.0749(7) 0.057(3) Uani 1 1 d . U . . .
C2 C 1.1700(10) 1.3978(9) 1.0397(6) 0.062(3) Uani 1 1 d . U . . .
H2 H 1.234832 1.462091 1.051049 0.075 Uiso 1 1 calc R . . . .
C3 C 1.1712(9) 1.2945(8) 0.9865(6) 0.057(3) Uani 1 1 d . U . . .
H3 H 1.237089 1.290452 0.960456 0.068 Uiso 1 1 calc R . . . .
C4 C 1.0776(9) 1.2000(9) 0.9721(6) 0.047(2) Uani 1 1 d . U . . .
C5 C 0.9779(9) 1.2051(8) 1.0105(6) 0.054(2) Uani 1 1 d . U . . .
H5 H 0.913130 1.140805 0.999655 0.064 Uiso 1 1 calc R . . . .
C6 C 0.9757(10) 1.3067(9) 1.0651(6) 0.061(3) Uani 1 1 d . U . . .
H6 H 0.912272 1.310130 1.093960 0.073 Uiso 1 1 calc R . . . .
C7 C 1.0744(9) 1.0882(9) 0.9110(6) 0.050(2) Uani 1 1 d . U . . .
C8 C 1.1856(9) 1.0630(8) 0.9034(6) 0.056(2) Uani 1 1 d . U . . .
H8 H 1.257667 1.114947 0.934281 0.067 Uiso 1 1 calc R . . . .
C9 C 1.1889(9) 0.9607(9) 0.8499(7) 0.049(2) Uani 1 1 d . U . . .
C10 C 1.3102(11) 0.9275(11) 0.8615(8) 0.066(3) Uani 1 1 d . U . . .
C11 C 0.5411(10) 1.2689(9) 0.8632(7) 0.062(3) Uani 1 1 d . U . . .
C12 C 0.4646(10) 1.2039(9) 0.7832(7) 0.065(3) Uani 1 1 d . U . . .
H12 H 0.386713 1.213023 0.765200 0.077 Uiso 1 1 calc R . . . .
C13 C 0.5085(9) 1.1254(9) 0.7314(7) 0.059(3) Uani 1 1 d . U . . .
H13 H 0.457805 1.079558 0.679221 0.071 Uiso 1 1 calc R . . . .
C14 C 0.6284(10) 1.1134(9) 0.7561(7) 0.054(2) Uani 1 1 d . U . . .
C15 C 0.6999(10) 1.1847(8) 0.8340(7) 0.060(3) Uani 1 1 d . U . . .
H15 H 0.779665 1.180038 0.851059 0.072 Uiso 1 1 calc R . . . .
C16 C 0.6586(10) 1.2623(9) 0.8874(7) 0.070(3) Uani 1 1 d . U . . .
H16 H 0.709661 1.309309 0.939006 0.084 Uiso 1 1 calc R . . . .
C17 C 0.6767(10) 1.0262(9) 0.7062(7) 0.055(2) Uani 1 1 d . U . . .
C18 C 0.5980(9) 0.9357(8) 0.6427(6) 0.059(2) Uani 1 1 d . U . . .
H18 H 0.515072 0.929901 0.631558 0.071 Uiso 1 1 calc R . . . .
C19 C 0.6438(10) 0.8541(9) 0.5959(7) 0.054(2) Uani 1 1 d . U . . .
C20 C 0.5511(12) 0.7592(12) 0.5269(9) 0.074(3) Uani 1 1 d . U . . .
C21 C 1.2264(10) 1.4870(9) 0.6843(8) 0.066(3) Uani 1 1 d . U . . .
C22 C 1.1858(11) 1.4412(10) 0.7523(8) 0.075(3) Uani 1 1 d . U . . .
H22 H 1.186673 1.489267 0.805288 0.090 Uiso 1 1 calc R . . . .
C23 C 1.1435(9) 1.3228(9) 0.7420(7) 0.061(3) Uani 1 1 d . U . . .
H23 H 1.112157 1.291434 0.786673 0.074 Uiso 1 1 calc R . . . .
C24 C 1.1486(10) 1.2521(9) 0.6643(7) 0.054(2) Uani 1 1 d . U . . .
C25 C 1.1871(9) 1.3002(9) 0.5954(7) 0.060(3) Uani 1 1 d . U . . .
H25 H 1.185174 1.252970 0.541741 0.072 Uiso 1 1 calc R . . . .
C26 C 1.2280(10) 1.4177(9) 0.6061(7) 0.066(3) Uani 1 1 d . U . . .
H26 H 1.256597 1.449790 0.560766 0.080 Uiso 1 1 calc R . . . .
C27 C 1.1049(9) 1.1251(9) 0.6581(7) 0.052(2) Uani 1 1 d . U . . .
C28 C 1.1458(9) 1.0509(8) 0.5979(6) 0.058(2) Uani 1 1 d . U . . .
H28 H 1.204968 1.082424 0.568969 0.069 Uiso 1 1 calc R . . . .
C29 C 1.1006(9) 0.9326(9) 0.5806(6) 0.049(2) Uani 1 1 d . U . . .
C30 C 1.1694(13) 0.8627(11) 0.5246(9) 0.065(3) Uani 1 1 d . U . . .
C31 C 0.7102(9) 0.8676(9) 0.8534(6) 0.057(2) Uani 1 1 d . U . . .
H31 H 0.745384 0.944866 0.877893 0.068 Uiso 1 1 calc R . . . .
C32 C 0.6031(10) 0.8155(9) 0.8751(6) 0.062(3) Uani 1 1 d . U . . .
H32 H 0.565752 0.858184 0.911336 0.074 Uiso 1 1 calc R . . . .
C33 C 0.5536(10) 0.7016(9) 0.8427(7) 0.063(3) Uani 1 1 d . U . . .
H33 H 0.482572 0.666069 0.857880 0.075 Uiso 1 1 calc R . . . .
C34 C 0.6079(10) 0.6371(10) 0.7871(7) 0.059(3) Uani 1 1 d . U . . .
C35 C 0.7162(9) 0.6966(9) 0.7678(6) 0.048(2) Uani 1 1 d . U . . .
C36 C 0.7808(9) 0.6369(9) 0.7136(6) 0.052(2) Uani 1 1 d . U . . .
C37 C 0.7356(11) 0.5176(10) 0.6818(7) 0.065(3) Uani 1 1 d . U . . .
C38 C 0.6254(10) 0.4597(9) 0.7023(7) 0.067(3) Uani 1 1 d . U . . .
H38 H 0.595714 0.380863 0.681339 0.081 Uiso 1 1 calc R . . . .
C39 C 0.5647(10) 0.5164(9) 0.7508(7) 0.067(3) Uani 1 1 d . U . . .
H39 H 0.492274 0.476525 0.761497 0.080 Uiso 1 1 calc R . . . .
C40 C 0.8050(10) 0.4618(9) 0.6330(7) 0.068(3) Uani 1 1 d . U . . .
H40 H 0.777800 0.383230 0.610246 0.081 Uiso 1 1 calc R . . . .
C41 C 0.9122(10) 0.5213(9) 0.6181(6) 0.061(3) Uani 1 1 d . U . . .
H41 H 0.959233 0.484388 0.586780 0.073 Uiso 1 1 calc R . . . .
C42 C 0.9480(10) 0.6404(9) 0.6524(6) 0.060(2) Uani 1 1 d . U . . .
H42 H 1.020416 0.682607 0.643365 0.072 Uiso 1 1 calc R . . . .
Cl1 Cl 1.0620(3) 1.5308(2) 1.13779(19) 0.0802(10) Uani 1 1 d . U . . .
Cl2 Cl 0.4884(3) 1.3663(3) 0.9301(2) 0.0884(11) Uani 1 1 d . U . . .
Cl3 Cl 1.2714(3) 1.6340(3) 0.6946(2) 0.1003(12) Uani 1 1 d . U . . .
Dy1 Dy 0.92015(6) 0.91591(5) 0.72317(4) 0.0491(2) Uani 1 1 d . U . . .
F1 F 1.4046(6) 1.0067(6) 0.9132(4) 0.086(2) Uani 1 1 d . U . . .
F2 F 1.3415(6) 0.9011(5) 0.7847(4) 0.081(2) Uani 1 1 d . U . . .
F3 F 1.3031(6) 0.8333(6) 0.8976(5) 0.095(2) Uani 1 1 d . U . . .
F4 F 0.5709(8) 0.7670(7) 0.4451(5) 0.132(3) Uani 1 1 d . U . . .
F5 F 0.5678(7) 0.6554(6) 0.5310(5) 0.126(3) Uani 1 1 d . U . . .
F6 F 0.4390(6) 0.7524(7) 0.5209(5) 0.147(4) Uani 1 1 d . U . . .
F7A F 1.1877(13) 0.9021(10) 0.4538(8) 0.092(4) Uani 0.675(10) 1 d . U P A 1
F7B F 1.278(2) 0.9232(18) 0.5174(15) 0.070(5) Uiso 0.325(10) 1 d . U P A 2
F8A F 1.1014(10) 0.7528(9) 0.4934(9) 0.086(4) Uani 0.675(10) 1 d . U P A 1
F8B F 1.100(2) 0.815(2) 0.4431(16) 0.081(6) Uiso 0.325(10) 1 d . U P A 2
F9A F 1.2668(11) 0.8521(12) 0.5757(8) 0.093(4) Uani 0.675(10) 1 d . U P A 1
F9B F 1.191(3) 0.776(2) 0.5605(17) 0.083(6) Uiso 0.325(10) 1 d . U P A 2
N1 N 0.7643(7) 0.8118(7) 0.7993(5) 0.0503(19) Uani 1 1 d . U . . .
N2 N 0.8827(7) 0.6945(7) 0.6968(5) 0.0519(19) Uani 1 1 d . U . . .
O1 O 0.9723(6) 1.0275(5) 0.8700(4) 0.0532(17) Uani 1 1 d . U . . .
O2 O 1.1049(6) 0.8907(5) 0.7925(4) 0.0554(17) Uani 1 1 d . U . . .
O3 O 0.7874(6) 1.0364(5) 0.7296(4) 0.0536(17) Uani 1 1 d . U . . .
O4 O 0.7489(6) 0.8411(5) 0.6053(4) 0.0541(17) Uani 1 1 d . U . . .
O5 O 1.0331(6) 1.0912(5) 0.7053(4) 0.0547(17) Uani 1 1 d . U . . .
O6 O 1.0147(6) 0.8746(5) 0.6064(4) 0.0549(17) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(13) . ?
C1 C6 1.357(13) . ?
C1 Cl1 1.752(10) . ?
C2 C3 1.397(11) . ?
C3 C4 1.359(12) . ?
C4 C5 1.397(12) . ?
C4 C7 1.522(11) . ?
C5 C6 1.395(11) . ?
C7 C8 1.404(12) . ?
C7 O1 1.250(11) . ?
C8 C9 1.397(11) . ?
C9 C10 1.529(13) . ?
C9 O2 1.254(11) . ?
C10 F1 1.330(12) . ?
C10 F2 1.318(12) . ?
C10 F3 1.340(12) . ?
C11 C12 1.400(13) . ?
C11 C16 1.368(13) . ?
C11 Cl2 1.735(10) . ?
C12 C13 1.388(11) . ?
C13 C14 1.417(13) . ?
C14 C15 1.384(12) . ?
C14 C17 1.481(12) . ?
C15 C16 1.378(11) . ?
C17 C18 1.390(12) . ?
C17 O3 1.242(11) . ?
C18 C19 1.390(12) . ?
C19 C20 1.522(14) . ?
C19 O4 1.246(11) . ?
C20 F4 1.340(14) . ?
C20 F5 1.324(14) . ?
C20 F6 1.267(13) . ?
C21 C22 1.371(13) . ?
C21 C26 1.373(12) . ?
C21 Cl3 1.723(10) . ?
C22 C23 1.390(12) . ?
C23 C24 1.388(11) . ?
C24 C25 1.387(12) . ?
C24 C27 1.499(13) . ?
C25 C26 1.378(12) . ?
C27 C28 1.411(11) . ?
C27 O5 1.247(10) . ?
C28 C29 1.387(12) . ?
C29 C30 1.554(13) . ?
C29 O6 1.253(11) . ?
C30 F7A 1.294(14) . ?
C30 F7B 1.35(2) . ?
C30 F8A 1.362(15) . ?
C30 F8B 1.34(3) . ?
C30 F9A 1.300(16) . ?
C30 F9B 1.31(3) . ?
C31 C32 1.387(13) . ?
C31 N1 1.322(10) . ?
C32 C33 1.357(12) . ?
C33 C34 1.397(12) . ?
C34 C35 1.412(13) . ?
C34 C39 1.433(12) . ?
C35 C36 1.435(12) . ?
C35 N1 1.368(11) . ?
C36 C37 1.408(13) . ?
C36 N2 1.326(12) . ?
C37 C38 1.432(14) . ?
C37 C40 1.404(13) . ?
C38 C39 1.330(12) . ?
C40 C41 1.372(13) . ?
C41 C42 1.408(12) . ?
C42 N2 1.317(10) . ?
Dy1 N1 2.544(8) . ?
Dy1 N2 2.586(8) . ?
Dy1 O1 2.369(6) . ?
Dy1 O2 2.319(7) . ?
Dy1 O3 2.339(6) . ?
Dy1 O4 2.352(6) . ?
Dy1 O5 2.330(6) . ?
Dy1 O6 2.321(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Cl1 118.2(9) . . ?
C6 C1 C2 123.2(11) . . ?
C6 C1 Cl1 118.5(9) . . ?
C1 C2 C3 117.3(11) . . ?
C4 C3 C2 121.0(10) . . ?
C3 C4 C5 120.1(10) . . ?
C3 C4 C7 121.9(9) . . ?
C5 C4 C7 118.0(10) . . ?
C6 C5 C4 119.9(10) . . ?
C1 C6 C5 118.2(10) . . ?
C8 C7 C4 117.8(9) . . ?
O1 C7 C4 116.9(9) . . ?
O1 C7 C8 125.4(10) . . ?
C9 C8 C7 120.6(10) . . ?
C8 C9 C10 117.0(10) . . ?
O2 C9 C8 128.8(10) . . ?
O2 C9 C10 114.3(9) . . ?
F1 C10 C9 115.7(10) . . ?
F1 C10 F3 106.2(10) . . ?
F2 C10 C9 112.6(10) . . ?
F2 C10 F1 105.8(10) . . ?
F2 C10 F3 105.6(10) . . ?
F3 C10 C9 110.3(10) . . ?
C12 C11 Cl2 119.3(9) . . ?
C16 C11 C12 121.6(10) . . ?
C16 C11 Cl2 119.0(9) . . ?
C13 C12 C11 118.1(10) . . ?
C12 C13 C14 121.7(10) . . ?
C13 C14 C17 123.6(10) . . ?
C15 C14 C13 116.6(10) . . ?
C15 C14 C17 119.7(10) . . ?
C16 C15 C14 123.1(11) . . ?
C11 C16 C15 118.7(11) . . ?
C18 C17 C14 120.0(10) . . ?
O3 C17 C14 115.5(10) . . ?
O3 C17 C18 124.4(10) . . ?
C19 C18 C17 119.8(10) . . ?
C18 C19 C20 116.1(10) . . ?
O4 C19 C18 130.1(11) . . ?
O4 C19 C20 113.6(10) . . ?
F4 C20 C19 109.4(12) . . ?
F5 C20 C19 113.2(12) . . ?
F5 C20 F4 99.7(10) . . ?
F6 C20 C19 119.6(10) . . ?
F6 C20 F4 105.7(12) . . ?
F6 C20 F5 107.2(13) . . ?
C22 C21 Cl3 120.0(9) . . ?
C26 C21 C22 121.1(11) . . ?
C26 C21 Cl3 118.8(9) . . ?
C21 C22 C23 120.0(10) . . ?
C24 C23 C22 119.2(10) . . ?
C23 C24 C25 119.9(10) . . ?
C23 C24 C27 116.8(10) . . ?
C25 C24 C27 123.3(10) . . ?
C26 C25 C24 120.2(10) . . ?
C21 C26 C25 119.5(11) . . ?
C28 C27 C24 117.9(9) . . ?
O5 C27 C24 118.2(9) . . ?
O5 C27 C28 123.9(10) . . ?
C29 C28 C27 122.0(10) . . ?
C28 C29 C30 115.2(10) . . ?
O6 C29 C28 128.8(9) . . ?
O6 C29 C30 115.9(10) . . ?
F7A C30 C29 112.9(11) . . ?
F7A C30 F8A 104.9(12) . . ?
F7A C30 F9A 114.1(14) . . ?
F7B C30 C29 114.6(13) . . ?
F8A C30 C29 109.9(11) . . ?
F8B C30 C29 110.0(14) . . ?
F8B C30 F7B 110.0(18) . . ?
F9A C30 C29 110.1(11) . . ?
F9A C30 F8A 104.4(13) . . ?
F9B C30 C29 111.0(14) . . ?
F9B C30 F7B 105.3(19) . . ?
F9B C30 F8B 105.5(18) . . ?
N1 C31 C32 122.7(10) . . ?
C33 C32 C31 119.2(10) . . ?
C32 C33 C34 120.9(11) . . ?
C33 C34 C35 116.4(10) . . ?
C33 C34 C39 125.5(11) . . ?
C35 C34 C39 118.1(10) . . ?
C34 C35 C36 120.5(10) . . ?
N1 C35 C34 122.3(9) . . ?
N1 C35 C36 117.2(10) . . ?
C37 C36 C35 118.7(11) . . ?
N2 C36 C35 119.4(10) . . ?
N2 C36 C37 121.9(10) . . ?
C36 C37 C38 119.5(11) . . ?
C40 C37 C36 116.7(11) . . ?
C40 C37 C38 123.7(11) . . ?
C39 C38 C37 121.2(11) . . ?
C38 C39 C34 121.9(11) . . ?
C41 C40 C37 121.1(11) . . ?
C40 C41 C42 117.1(10) . . ?
N2 C42 C41 122.5(10) . . ?
N1 Dy1 N2 63.8(3) . . ?
O1 Dy1 N1 76.9(2) . . ?
O1 Dy1 N2 120.8(2) . . ?
O2 Dy1 N1 105.6(2) . . ?
O2 Dy1 N2 77.4(2) . . ?
O2 Dy1 O1 72.6(2) . . ?
O2 Dy1 O3 143.6(2) . . ?
O2 Dy1 O4 145.6(2) . . ?
O2 Dy1 O5 85.1(2) . . ?
O2 Dy1 O6 75.8(2) . . ?
O3 Dy1 N1 77.4(2) . . ?
O3 Dy1 N2 131.7(2) . . ?
O3 Dy1 O1 72.9(2) . . ?
O3 Dy1 O4 70.9(2) . . ?
O4 Dy1 N1 77.2(2) . . ?
O4 Dy1 N2 73.3(2) . . ?
O4 Dy1 O1 139.1(2) . . ?
O5 Dy1 N1 147.4(2) . . ?
O5 Dy1 N2 148.4(2) . . ?
O5 Dy1 O1 77.2(2) . . ?
O5 Dy1 O3 76.3(2) . . ?
O5 Dy1 O4 111.3(2) . . ?
O6 Dy1 N1 138.7(2) . . ?
O6 Dy1 N2 76.8(2) . . ?
O6 Dy1 O1 138.1(2) . . ?
O6 Dy1 O3 126.2(2) . . ?
O6 Dy1 O4 80.2(2) . . ?
O6 Dy1 O5 73.4(2) . . ?
C31 N1 C35 118.4(9) . . ?
C31 N1 Dy1 122.2(7) . . ?
C35 N1 Dy1 117.8(6) . . ?
C36 N2 Dy1 116.7(7) . . ?
C42 N2 C36 120.6(9) . . ?
C42 N2 Dy1 121.3(7) . . ?
C7 O1 Dy1 127.3(6) . . ?
C9 O2 Dy1 129.0(6) . . ?
C17 O3 Dy1 136.7(7) . . ?
C19 O4 Dy1 131.5(7) . . ?
C27 O5 Dy1 137.3(7) . . ?
C29 O6 Dy1 132.3(6) . . ?

_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 2.056
_oxdiff_exptl_absorpt_empirical_full_min 0.723
