# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_R-1
_database_code_depnum_ccdc_archive 'CCDC 1583260'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H36 Dy F9 N2 O6'
_chemical_formula_sum            'C47 H36 Dy F9 N2 O6'
_chemical_formula_weight         1058.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   10.5005(10)
_cell_length_b                   10.5156(10)
_cell_length_c                   11.1246(10)
_cell_angle_alpha                83.611(2)
_cell_angle_beta                 66.854(2)
_cell_angle_gamma                74.875(2)
_cell_volume                     1090.31(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             527
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.803
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11510
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.898
_reflns_number_total             7644
_reflns_number_gt                7636
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_max     0.801
_reflns_Friedel_fraction_full    0.810

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0511P)²+0.3918P] 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_abs_structure_details 
;
 Flack x determined using 3413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         7644
_refine_ls_number_parameters     588
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6381(8) 0.6248(8) 0.3781(8) 0.0214(15) Uani 1 1 d . . . . .
H1 H 0.7333 0.5948 0.3678 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6063(9) 0.6292(8) 0.2693(8) 0.0246(16) Uani 1 1 d . . . . .
H2 H 0.6769 0.5993 0.1892 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4658(9) 0.6794(9) 0.2822(9) 0.0281(18) Uani 1 1 d . . . . .
H3 H 0.4401 0.6864 0.2103 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3643(9) 0.7192(8) 0.4049(8) 0.0212(15) Uani 1 1 d . . . . .
H4 H 0.2690 0.7512 0.4162 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4043(8) 0.7114(7) 0.5105(8) 0.0173(14) Uani 1 1 d . . . . .
C6 C 0.2986(12) 0.7489(11) 0.6449(11) 0.022(2) Uani 1 1 d . U . . .
C7 C 0.1543(9) 0.8073(8) 0.6709(9) 0.0254(17) Uani 1 1 d . . . . .
H7 H 0.1215 0.8217 0.6030 0.030 Uiso 1 1 calc R U . . .
C8 C 0.0628(8) 0.8427(7) 0.7932(9) 0.0225(16) Uani 1 1 d . . . . .
C9 C 0.1153(7) 0.8158(7) 0.8955(8) 0.0199(15) Uani 1 1 d . . . . .
C10 C 0.2583(11) 0.7549(10) 0.8617(11) 0.018(2) Uani 1 1 d . U . . .
H10 H 0.2927 0.7337 0.9286 0.021 Uiso 1 1 calc R U . . .
C11 C -0.0936(9) 0.9114(9) 0.8314(9) 0.0284(19) Uani 1 1 d . . . . .
H11A H -0.1023 0.9911 0.7793 0.034 Uiso 1 1 calc R U . . .
H11B H -0.1425 0.8543 0.8126 0.034 Uiso 1 1 calc R U . . .
C12 C -0.1640(8) 0.9463(9) 0.9748(10) 0.030(2) Uani 1 1 d . . . . .
H12 H -0.2650 0.9924 1.0044 0.037 Uiso 1 1 calc R U . . .
C13 C -0.1288(9) 0.8203(10) 1.0553(11) 0.036(2) Uani 1 1 d . . . . .
H13A H -0.1155 0.7382 1.0150 0.043 Uiso 1 1 calc R U . . .
H13B H -0.1923 0.8229 1.1466 0.043 Uiso 1 1 calc R U . . .
C14 C 0.0132(10) 0.8622(10) 1.0283(9) 0.0215(19) Uani 1 1 d . . . . .
H14 H 0.0504 0.8429 1.0981 0.026 Uiso 1 1 calc R U . . .
C15 C -0.0697(9) 1.0087(8) 1.0185(9) 0.0275(18) Uani 1 1 d . . . . .
C16 C 0.0090(10) 1.1045(8) 0.9264(10) 0.034(2) Uani 1 1 d . . . . .
H16A H -0.0584 1.1835 0.9189 0.051 Uiso 1 1 calc R U . . .
H16B H 0.0632 1.0652 0.8419 0.051 Uiso 1 1 calc R U . . .
H16C H 0.0723 1.1258 0.9600 0.051 Uiso 1 1 calc R U . . .
C17 C -0.1549(10) 1.0722(11) 1.1540(11) 0.043(3) Uani 1 1 d . . . . .
H17A H -0.0902 1.0812 1.1923 0.065 Uiso 1 1 calc R U . . .
H17B H -0.2158 1.0175 1.2094 0.065 Uiso 1 1 calc R U . . .
H17C H -0.2120 1.1576 1.1449 0.065 Uiso 1 1 calc R U . . .
C18 C 0.4656(9) 1.0725(8) 0.4491(8) 0.0253(17) Uani 1 1 d . . . . .
H18 H 0.4763 0.9846 0.4333 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4431(10) 1.1673(9) 0.3606(9) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.4344 1.1443 0.2863 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4328(10) 1.3021(9) 0.3819(9) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.4198 1.3672 0.3212 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4427(10) 1.3330(8) 0.4955(10) 0.036(2) Uani 1 1 d . . . . .
H21 H 0.4378 1.4198 0.5103 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4596(9) 1.2375(8) 0.5864(9) 0.0285(18) Uani 1 1 d . . . . .
H22 H 0.4624 1.2599 0.6637 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4725(7) 1.1069(7) 0.5620(8) 0.0184(15) Uani 1 1 d . . . . .
C24 C 0.4985(8) 1.0003(8) 0.6569(10) 0.0149(16) Uani 1 1 d . . . . .
C25 C 0.4440(9) 1.0286(9) 0.7937(9) 0.0174(16) Uani 1 1 d . . . . .
H25 H 0.3936 1.1136 0.8225 0.021 Uiso 1 1 calc R U . . .
C26 C 0.4652(8) 0.9313(7) 0.8840(8) 0.0171(14) Uani 1 1 d . . . . .
C27 C 0.3968(8) 0.9685(8) 1.0274(8) 0.0220(16) Uani 1 1 d . . . . .
C28 C 0.9042(8) 0.4747(7) 0.9475(7) 0.0190(15) Uani 1 1 d . . . . .
H28 H 0.8067 0.4901 0.9678 0.023 Uiso 1 1 calc R U . . .
C29 C 0.9594(9) 0.4240(8) 1.0424(8) 0.0228(16) Uani 1 1 d . . . . .
H29 H 0.8991 0.4035 1.1253 0.027 Uiso 1 1 calc R U . . .
C30 C 1.1060(9) 0.4037(8) 1.0138(8) 0.0233(16) Uani 1 1 d . . . . .
H30 H 1.1436 0.3715 1.0773 0.028 Uiso 1 1 calc R U . . .
C31 C 1.1935(8) 0.4330(8) 0.8882(9) 0.0250(17) Uani 1 1 d . . . . .
H31 H 1.2907 0.4202 0.8681 0.030 Uiso 1 1 calc R U . . .
C32 C 1.1391(8) 0.4813(8) 0.7907(9) 0.0233(16) Uani 1 1 d . . . . .
H32 H 1.1993 0.4988 0.7067 0.028 Uiso 1 1 calc R U . . .
C33 C 0.9937(8) 0.5025(7) 0.8225(7) 0.0163(14) Uani 1 1 d . . . . .
C34 C 0.9272(9) 0.5613(9) 0.7266(10) 0.019(2) Uani 1 1 d . . . . .
C35 C 1.0109(8) 0.5556(7) 0.5901(8) 0.0198(15) Uani 1 1 d . . . . .
H35 H 1.1051 0.5070 0.5609 0.024 Uiso 1 1 calc R U . . .
C36 C 0.9554(10) 0.6206(9) 0.4996(9) 0.0148(19) Uani 1 1 d . . . . .
C37 C 1.0563(7) 0.6166(7) 0.3546(8) 0.0173(14) Uani 1 1 d . . . . .
C38 C 0.9541(9) 0.2632(8) 0.4499(9) 0.0274(18) Uani 1 1 d . . . . .
H38 H 0.9669 0.3486 0.4365 0.033 Uiso 1 1 calc R U . . .
C39 C 1.0494(10) 0.1656(9) 0.3644(9) 0.0295(18) Uani 1 1 d . . . . .
H39 H 1.1278 0.1843 0.2948 0.035 Uiso 1 1 calc R U . . .
C40 C 1.0272(9) 0.0375(8) 0.3832(8) 0.0253(17) Uani 1 1 d . . . . .
H40 H 1.0920 -0.0295 0.3269 0.030 Uiso 1 1 calc R U . . .
C41 C 0.9107(9) 0.0117(8) 0.4840(8) 0.0247(17) Uani 1 1 d . . . . .
H41 H 0.8938 -0.0721 0.4943 0.030 Uiso 1 1 calc R U . . .
C42 C 0.8177(8) 0.1097(8) 0.5709(8) 0.0210(15) Uani 1 1 d . . . . .
H42 H 0.7394 0.0909 0.6405 0.025 Uiso 1 1 calc R U . . .
C43 C 0.8395(8) 0.2355(8) 0.5556(8) 0.0205(16) Uani 1 1 d . . . . .
C44 C 0.7406(9) 0.3440(7) 0.6479(11) 0.0140(15) Uani 1 1 d . . . . .
C45 C 0.6728(9) 0.3133(7) 0.7821(8) 0.0197(15) Uani 1 1 d . . . . .
H45 H 0.6929 0.2262 0.8098 0.024 Uiso 1 1 calc R U . . .
C46 C 0.5786(7) 0.4072(7) 0.8732(7) 0.0145(13) Uani 1 1 d . . . . .
C47 C 0.5206(8) 0.3661(8) 1.0168(7) 0.0187(13) Uani 1 1 d . U . . .
Dy1 Dy 0.61560(2) 0.67240(2) 0.68720(2) 0.01277(9) Uani 1 1 d . . . . .
F1 F 0.3016(5) 0.8974(5) 1.0940(5) 0.0307(11) Uani 1 1 d . . . . .
F2 F 0.4927(5) 0.9434(6) 1.0834(5) 0.0326(11) Uani 1 1 d . . . . .
F3 F 0.3259(7) 1.0940(5) 1.0510(5) 0.0428(14) Uani 1 1 d . . . . .
F4 F 0.9985(5) 0.5833(5) 0.2796(5) 0.0310(11) Uani 1 1 d . . . . .
F5 F 1.0823(5) 0.7345(5) 0.3129(5) 0.0302(11) Uani 1 1 d . . . . .
F6 F 1.1821(6) 0.5307(7) 0.3303(6) 0.0346(15) Uani 1 1 d . . . . .
F7 F 0.3811(5) 0.4019(7) 1.0722(5) 0.0411(14) Uani 1 1 d . . . . .
F8 F 0.5697(7) 0.4237(7) 1.0843(5) 0.0474(16) Uani 1 1 d . . . . .
F9 F 0.5589(7) 0.2366(6) 1.0385(6) 0.0466(14) Uani 1 1 d . U . . .
N1 N 0.5408(7) 0.6611(6) 0.4999(6) 0.0189(13) Uani 1 1 d . . . . .
N2 N 0.3510(6) 0.7243(6) 0.7387(7) 0.0185(13) Uani 1 1 d . . . . .
O1 O 0.5656(5) 0.8863(5) 0.6127(5) 0.0156(10) Uani 1 1 d . . . . .
O2 O 0.5335(5) 0.8111(5) 0.8660(5) 0.0186(11) Uani 1 1 d . . . . .
O3 O 0.8296(5) 0.6879(5) 0.5178(5) 0.0185(11) Uani 1 1 d . . . . .
O4 O 0.7938(6) 0.6093(5) 0.7707(5) 0.0202(11) Uani 1 1 d . . . . .
O5 O 0.7202(5) 0.4597(5) 0.6019(5) 0.0170(10) Uani 1 1 d . . . . .
O6 O 0.5289(5) 0.5291(5) 0.8537(5) 0.0184(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.369(11) . ?
C1 N1 1.360(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(10) . ?
C4 H4 0.9300 . ?
C5 N1 1.355(10) . ?
C5 C6 1.490(14) . ?
C6 N2 1.332(13) . ?
C6 C7 1.403(13) . ?
C7 C8 1.345(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.421(12) . ?
C8 C11 1.517(10) . ?
C9 C10 1.384(13) . ?
C9 C14 1.487(12) . ?
C10 N2 1.346(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.512(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C15 1.562(12) . ?
C12 C13 1.561(14) . ?
C12 H12 0.9800 . ?
C13 C14 1.571(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.575(12) . ?
C14 H14 0.9800 . ?
C15 C16 1.512(13) . ?
C15 C17 1.540(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.364(13) . ?
C18 C23 1.378(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.433(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.500(12) . ?
C24 O1 1.263(9) . ?
C24 C25 1.435(12) . ?
C25 C26 1.391(11) . ?
C25 H25 0.9300 . ?
C26 O2 1.274(9) . ?
C26 C27 1.518(11) . ?
C27 F3 1.333(9) . ?
C27 F1 1.338(10) . ?
C27 F2 1.339(10) . ?
C28 C33 1.389(11) . ?
C28 C29 1.390(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.405(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.405(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.490(12) . ?
C34 O4 1.267(10) . ?
C34 C35 1.423(13) . ?
C35 C36 1.386(12) . ?
C35 H35 0.9300 . ?
C36 O3 1.274(11) . ?
C36 C37 1.541(12) . ?
C37 F4 1.327(9) . ?
C37 F5 1.333(9) . ?
C37 F6 1.336(9) . ?
C38 C43 1.382(12) . ?
C38 C39 1.376(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.406(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.362(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.381(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.496(11) . ?
C44 O5 1.265(9) . ?
C44 C45 1.420(13) . ?
C45 C46 1.381(11) . ?
C45 H45 0.9300 . ?
C46 O6 1.281(9) . ?
C46 C47 1.526(10) . ?
C47 F7 1.313(9) . ?
C47 F8 1.329(9) . ?
C47 F9 1.339(9) . ?
Dy1 O6 2.302(5) . ?
Dy1 O1 2.309(5) . ?
Dy1 O4 2.320(5) . ?
Dy1 O3 2.328(5) . ?
Dy1 O5 2.341(5) . ?
Dy1 O2 2.338(5) . ?
Dy1 N1 2.523(7) . ?
Dy1 N2 2.525(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 N1 124.8(7) . . ?
C2 C1 H1 117.6 . . ?
N1 C1 H1 117.6 . . ?
C1 C2 C3 118.1(8) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 122.0(7) . . ?
N1 C5 C6 115.6(7) . . ?
C4 C5 C6 122.2(7) . . ?
N2 C6 C7 122.2(10) . . ?
N2 C6 C5 115.4(9) . . ?
C7 C6 C5 122.4(9) . . ?
C8 C7 C6 120.7(8) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 118.3(7) . . ?
C7 C8 C11 125.1(8) . . ?
C9 C8 C11 116.6(7) . . ?
C10 C9 C8 117.2(8) . . ?
C10 C9 C14 125.8(8) . . ?
C8 C9 C14 116.9(7) . . ?
N2 C10 C9 124.4(10) . . ?
N2 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C12 C11 C8 111.9(7) . . ?
C12 C11 H11A 109.2 . . ?
C8 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C8 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C15 111.6(7) . . ?
C11 C12 C13 108.1(7) . . ?
C15 C12 C13 88.4(7) . . ?
C11 C12 H12 115.2 . . ?
C15 C12 H12 115.2 . . ?
C13 C12 H12 115.2 . . ?
C12 C13 C14 85.2(7) . . ?
C12 C13 H13A 114.4 . . ?
C14 C13 H13A 114.4 . . ?
C12 C13 H13B 114.4 . . ?
C14 C13 H13B 114.4 . . ?
H13A C13 H13B 111.6 . . ?
C9 C14 C13 107.7(8) . . ?
C9 C14 C15 109.2(7) . . ?
C13 C14 C15 87.6(7) . . ?
C9 C14 H14 116.2 . . ?
C13 C14 H14 116.2 . . ?
C15 C14 H14 116.2 . . ?
C16 C15 C17 109.0(8) . . ?
C16 C15 C12 118.4(8) . . ?
C17 C15 C12 111.1(7) . . ?
C16 C15 C14 119.6(7) . . ?
C17 C15 C14 111.9(8) . . ?
C12 C15 C14 85.0(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.1(8) . . ?
C19 C18 H18 120.0 . . ?
C23 C18 H18 120.0 . . ?
C18 C19 C20 120.1(9) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 118.3(8) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C22 C21 C20 121.1(9) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.5(9) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 120.9(8) . . ?
C18 C23 C24 118.8(7) . . ?
C22 C23 C24 120.3(8) . . ?
O1 C24 C25 122.1(8) . . ?
O1 C24 C23 117.9(8) . . ?
C25 C24 C23 120.0(7) . . ?
C26 C25 C24 121.2(8) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
O2 C26 C25 129.8(8) . . ?
O2 C26 C27 112.7(7) . . ?
C25 C26 C27 117.5(7) . . ?
F3 C27 F1 105.6(6) . . ?
F3 C27 F2 107.3(6) . . ?
F1 C27 F2 106.2(7) . . ?
F3 C27 C26 114.9(7) . . ?
F1 C27 C26 110.5(6) . . ?
F2 C27 C26 111.8(6) . . ?
C33 C28 C29 120.4(7) . . ?
C33 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 120.3(8) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 118.3(7) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 121.8(7) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 118.6(8) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C28 120.6(7) . . ?
C32 C33 C34 121.5(7) . . ?
C28 C33 C34 117.8(7) . . ?
O4 C34 C35 121.9(8) . . ?
O4 C34 C33 117.6(8) . . ?
C35 C34 C33 120.4(7) . . ?
C36 C35 C34 121.6(8) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
O3 C36 C35 129.4(8) . . ?
O3 C36 C37 112.5(8) . . ?
C35 C36 C37 118.1(8) . . ?
F4 C37 F5 106.7(6) . . ?
F4 C37 F6 106.8(6) . . ?
F5 C37 F6 107.3(6) . . ?
F4 C37 C36 111.0(6) . . ?
F5 C37 C36 111.1(6) . . ?
F6 C37 C36 113.6(7) . . ?
C43 C38 C39 120.7(8) . . ?
C43 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 119.4(8) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 119.9(7) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.2(8) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 120.7(8) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C38 C43 C42 119.1(7) . . ?
C38 C43 C44 118.8(7) . . ?
C42 C43 C44 122.1(7) . . ?
O5 C44 C45 122.8(8) . . ?
O5 C44 C43 118.0(9) . . ?
C45 C44 C43 119.2(7) . . ?
C46 C45 C44 122.8(7) . . ?
C46 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
O6 C46 C45 128.2(7) . . ?
O6 C46 C47 113.0(6) . . ?
C45 C46 C47 118.7(6) . . ?
F7 C47 F8 106.0(7) . . ?
F7 C47 F9 107.1(7) . . ?
F8 C47 F9 105.9(7) . . ?
F7 C47 C46 113.2(6) . . ?
F8 C47 C46 109.8(6) . . ?
F9 C47 C46 114.3(6) . . ?
O6 Dy1 O1 143.22(17) . . ?
O6 Dy1 O4 77.28(19) . . ?
O1 Dy1 O4 118.57(19) . . ?
O6 Dy1 O3 139.00(17) . . ?
O1 Dy1 O3 76.92(18) . . ?
O4 Dy1 O3 72.50(19) . . ?
O6 Dy1 O5 73.28(18) . . ?
O1 Dy1 O5 138.73(18) . . ?
O4 Dy1 O5 80.28(18) . . ?
O3 Dy1 O5 74.83(18) . . ?
O6 Dy1 O2 80.47(19) . . ?
O1 Dy1 O2 72.63(18) . . ?
O4 Dy1 O2 76.34(18) . . ?
O3 Dy1 O2 117.38(18) . . ?
O5 Dy1 O2 148.03(19) . . ?
O6 Dy1 N1 111.5(2) . . ?
O1 Dy1 N1 74.03(19) . . ?
O4 Dy1 N1 147.30(19) . . ?
O3 Dy1 N1 82.5(2) . . ?
O5 Dy1 N1 72.97(19) . . ?
O2 Dy1 N1 135.21(19) . . ?
O6 Dy1 N2 74.8(2) . . ?
O1 Dy1 N2 76.25(19) . . ?
O4 Dy1 N2 146.1(2) . . ?
O3 Dy1 N2 141.0(2) . . ?
O5 Dy1 N2 109.31(19) . . ?
O2 Dy1 N2 80.28(19) . . ?
N1 Dy1 N2 63.3(2) . . ?
C5 N1 C1 116.3(7) . . ?
C5 N1 Dy1 121.1(5) . . ?
C1 N1 Dy1 121.7(5) . . ?
C6 N2 C10 117.1(8) . . ?
C6 N2 Dy1 121.8(6) . . ?
C10 N2 Dy1 119.7(6) . . ?
C24 O1 Dy1 139.6(6) . . ?
C26 O2 Dy1 131.8(5) . . ?
C36 O3 Dy1 128.9(6) . . ?
C34 O4 Dy1 136.9(6) . . ?
C44 O5 Dy1 136.3(6) . . ?
C46 O6 Dy1 131.7(4) . . ?

_refine_diff_density_max         1.153
_refine_diff_density_min         -1.768
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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_S-1
_database_code_depnum_ccdc_archive 'CCDC 1583261'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H36 Dy F9 N2 O6'
_chemical_formula_sum            'C47 H36 Dy F9 N2 O6'
_chemical_formula_weight         1058.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   10.4994(10)
_cell_length_b                   10.5083(10)
_cell_length_c                   11.1201(10)
_cell_angle_alpha                83.608(2)
_cell_angle_beta                 66.8190(10)
_cell_angle_gamma                74.881(2)
_cell_volume                     1088.75(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             527
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.806
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13073
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_point_group_measured_fraction_full 0.819
_reflns_number_total             8532
_reflns_number_gt                8522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_max     0.596
_reflns_Friedel_fraction_full    0.659

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0690P)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_abs_structure_details 
;
 Flack x determined using 3231 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         8532
_refine_ls_number_parameters     588
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.86120(2) 1.00771(2) 0.04710(2) 0.01637(8) Uani 1 1 d . . . . .
O4 O 0.6827(5) 1.0725(6) -0.0378(5) 0.0251(10) Uani 1 1 d . . . . .
F5 F 1.1742(5) 0.7841(6) -0.3608(5) 0.0378(11) Uani 1 1 d . . . . .
F1 F 0.4786(5) 1.0970(6) 0.4553(5) 0.0370(11) Uani 1 1 d . . . . .
F3 F 0.3946(5) 0.9459(5) 0.4217(5) 0.0343(10) Uani 1 1 d . . . . .
F4 F 0.9840(5) 0.7364(6) -0.3489(5) 0.0370(11) Uani 1 1 d . . . . .
O2 O 0.9408(5) 0.8689(5) -0.1298(5) 0.0203(9) Uani 1 1 d . . . . .
O3 O 0.6478(5) 0.9922(5) 0.2168(5) 0.0202(9) Uani 1 1 d . . . . .
C36 C 0.5216(11) 1.0592(11) 0.2362(10) 0.0179(19) Uani 1 1 d . . . . .
O6 O 0.9469(5) 1.1529(5) -0.1201(5) 0.0220(9) Uani 1 1 d . . . . .
C10 C 1.2179(11) 0.9256(11) -0.1265(11) 0.021(2) Uani 1 1 d . . . . .
H10 H 1.1839 0.9482 -0.1935 0.026 Uiso 1 1 calc R U . . .
O1 O 0.9094(5) 0.7930(5) 0.1238(5) 0.0211(9) Uani 1 1 d . . . . .
C14 C 1.4640(9) 0.8163(10) -0.2951(10) 0.0295(18) Uani 1 1 d . . . . .
H14 H 1.4271 0.8363 -0.3651 0.035 Uiso 1 1 calc R U . . .
C44 C 0.7365(8) 1.3363(7) 0.0849(10) 0.0189(13) Uani 1 1 d . . . . .
F6 F 1.1502(8) 0.5856(6) -0.3162(5) 0.0503(15) Uani 1 1 d . . . . .
N2 N 1.1278(6) 0.9546(6) -0.0066(6) 0.0207(11) Uani 1 1 d . . . . .
C43 C 0.6383(7) 1.4440(8) 0.1769(7) 0.0220(13) Uani 1 1 d . . . . .
C26 C 1.0101(7) 0.7478(7) -0.1483(7) 0.0216(13) Uani 1 1 d . . . . .
F7 F 0.9081(7) 1.2565(8) -0.3504(5) 0.0547(18) Uani 1 1 d . . . . .
C24 C 0.9777(7) 0.6808(7) 0.0770(9) 0.0196(13) Uani 1 1 d . . . . .
F8 F 0.9178(9) 1.4419(6) -0.3034(5) 0.066(2) Uani 1 1 d . . . . .
C33 C 0.4828(7) 1.1772(7) -0.0876(7) 0.0216(13) Uani 1 1 d . . . . .
C23 C 1.0020(7) 0.5745(7) 0.1705(7) 0.0243(14) Uani 1 1 d . . . . .
O5 O 0.7563(5) 1.2216(5) 0.1309(5) 0.0209(9) Uani 1 1 d . . . . .
C47 C 0.9555(7) 1.3134(7) -0.2821(7) 0.0220(13) Uani 1 1 d . . . . .
C37 C 0.4211(7) 1.0633(7) 0.3800(7) 0.0231(13) Uani 1 1 d . . . . .
C46 C 0.8980(7) 1.2727(7) -0.1380(6) 0.0197(12) Uani 1 1 d . . . . .
F2 F 0.2950(6) 1.1505(7) 0.4029(6) 0.0403(15) Uani 1 1 d . . . . .
C45 C 0.8039(8) 1.3670(7) -0.0491(7) 0.0221(13) Uani 1 1 d . . . . .
H45 H 0.7835 1.4538 -0.0776 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5155(8) 1.2559(8) -0.3088(8) 0.0277(14) Uani 1 1 d . . . . .
H29 H 0.5747 1.2761 -0.3924 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4638(8) 1.1231(7) 0.1433(7) 0.0234(13) Uani 1 1 d . . . . .
H35 H 0.3682 1.1677 0.1717 0.028 Uiso 1 1 calc R U . . .
C5 C 1.0729(7) 0.9691(7) 0.2246(7) 0.0214(12) Uani 1 1 d . . . . .
C7 C 1.3212(8) 0.8717(8) 0.0652(9) 0.0283(15) Uani 1 1 d . . . . .
H7 H 1.3531 0.8537 0.1337 0.034 Uiso 1 1 calc R U . . .
C18 C 1.0105(9) 0.6084(9) 0.2858(8) 0.0319(16) Uani 1 1 d . . . . .
H18 H 1.0002 0.6962 0.3023 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5503(9) 1.1198(9) 0.0068(9) 0.0197(18) Uani 1 1 d . . . . .
N1 N 0.9358(6) 1.0182(6) 0.2355(6) 0.0202(11) Uani 1 1 d . . . . .
C20 C 1.0420(10) 0.3785(10) 0.3503(9) 0.043(2) Uani 1 1 d . . . . .
H20 H 1.0529 0.3133 0.4116 0.051 Uiso 1 1 calc R U . . .
C3 C 1.0091(10) 1.0011(9) 0.4524(8) 0.0337(17) Uani 1 1 d . . . . .
H3 H 1.0335 0.9954 0.5250 0.040 Uiso 1 1 calc R U . . .
C38 C 0.5219(8) 1.4157(8) 0.2843(8) 0.0299(16) Uani 1 1 d . . . . .
H38 H 0.5089 1.3302 0.2983 0.036 Uiso 1 1 calc R U . . .
C9 C 1.3614(7) 0.8630(7) -0.1599(7) 0.0227(13) Uani 1 1 d . . . . .
C27 C 1.0778(8) 0.7120(8) -0.2940(7) 0.0263(14) Uani 1 1 d . . . . .
C41 C 0.5670(9) 1.6691(8) 0.2497(8) 0.0284(15) Uani 1 1 d . . . . .
H41 H 0.5839 1.7530 0.2401 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3386(8) 1.2003(8) -0.0586(7) 0.0267(14) Uani 1 1 d . . . . .
H32 H 0.2780 1.1846 0.0260 0.032 Uiso 1 1 calc R U . . .
C6 C 1.1801(11) 0.9327(9) 0.0894(11) 0.025(2) Uani 1 1 d . . . . .
C8 C 1.4138(8) 0.8379(8) -0.0597(9) 0.0293(15) Uani 1 1 d . . . . .
C22 C 1.0153(9) 0.4416(8) 0.1471(8) 0.0320(16) Uani 1 1 d . . . . .
H22 H 1.0117 0.4176 0.0707 0.038 Uiso 1 1 calc R U . . .
C40 C 0.4484(9) 1.6416(8) 0.3534(8) 0.0315(16) Uani 1 1 d . . . . .
H40 H 0.3843 1.7078 0.4114 0.038 Uiso 1 1 calc R U . . .
C4 C 1.1131(9) 0.9598(9) 0.3310(8) 0.0318(16) Uani 1 1 d . . . . .
H4 H 1.2079 0.9265 0.3209 0.038 Uiso 1 1 calc R U . . .
C42 C 0.6594(8) 1.5720(7) 0.1614(7) 0.0244(13) Uani 1 1 d . . . . .
H42 H 0.7364 1.5917 0.0908 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2819(8) 1.2468(8) -0.1538(8) 0.0295(15) Uani 1 1 d . . . . .
H31 H 0.1850 1.2586 -0.1344 0.035 Uiso 1 1 calc R U . . .
C19 C 1.0342(10) 0.5109(10) 0.3750(9) 0.041(2) Uani 1 1 d . . . . .
H19 H 1.0447 0.5317 0.4491 0.049 Uiso 1 1 calc R U . . .
C25 C 1.0318(8) 0.6523(7) -0.0570(9) 0.0223(14) Uani 1 1 d . . . . .
H25 H 1.0834 0.5674 -0.0851 0.027 Uiso 1 1 calc R U . . .
C39 C 0.4263(9) 1.5152(9) 0.3696(9) 0.0375(19) Uani 1 1 d . . . . .
H39 H 0.3468 1.4970 0.4381 0.045 Uiso 1 1 calc R U . . .
C28 C 0.5734(7) 1.2054(8) -0.2143(7) 0.0257(14) Uani 1 1 d . . . . .
H28 H 0.6710 1.1906 -0.2352 0.031 Uiso 1 1 calc R U . . .
C21 C 1.0343(9) 0.3459(9) 0.2417(9) 0.038(2) Uani 1 1 d . . . . .
H21 H 1.0415 0.2581 0.2280 0.046 Uiso 1 1 calc R U . . .
F9 F 1.0959(5) 1.2790(7) -0.3378(5) 0.0490(16) Uani 1 1 d . . . . .
C30 C 0.3734(9) 1.2754(8) -0.2791(8) 0.0303(15) Uani 1 1 d . . . . .
H30 H 0.3364 1.3082 -0.3428 0.036 Uiso 1 1 calc R U . . .
C16 C 1.4676(10) 0.5775(8) -0.1936(10) 0.0379(19) Uani 1 1 d . . . . .
H16A H 1.4144 0.5470 -0.2329 0.057 Uiso 1 1 calc R U . . .
H16B H 1.4033 0.6214 -0.1133 0.057 Uiso 1 1 calc R U . . .
H16C H 1.5344 0.5038 -0.1760 0.057 Uiso 1 1 calc R U . . .
C12 C 1.6424(8) 0.7362(9) -0.2417(9) 0.0337(18) Uani 1 1 d . . . . .
H12 H 1.7438 0.6913 -0.2720 0.040 Uiso 1 1 calc R U . . .
C15 C 1.5466(8) 0.6718(8) -0.2853(8) 0.0292(15) Uani 1 1 d . . . . .
C11 C 1.5699(9) 0.7696(10) -0.0958(10) 0.0360(18) Uani 1 1 d . . . . .
H11A H 1.5781 0.6892 -0.0444 0.043 Uiso 1 1 calc R U . . .
H11B H 1.6178 0.8264 -0.0752 0.043 Uiso 1 1 calc R U . . .
C17 C 1.6289(10) 0.6068(11) -0.4175(11) 0.045(2) Uani 1 1 d . . . . .
H17A H 1.7271 0.5729 -0.4288 0.067 Uiso 1 1 calc R U . . .
H17B H 1.6227 0.6705 -0.4851 0.067 Uiso 1 1 calc R U . . .
H17C H 1.5893 0.5358 -0.4224 0.067 Uiso 1 1 calc R U . . .
C13 C 1.6048(9) 0.8614(10) -0.3185(10) 0.041(2) Uani 1 1 d . . . . .
H13A H 1.6689 0.8618 -0.4094 0.049 Uiso 1 1 calc R U . . .
H13B H 1.5885 0.9430 -0.2757 0.049 Uiso 1 1 calc R U . . .
C1 C 0.8379(8) 1.0576(8) 0.3550(7) 0.0273(14) Uani 1 1 d . . . . .
H1 H 0.7435 1.0915 0.3640 0.033 Uiso 1 1 calc R U . . .
C2 C 0.8709(8) 1.0502(9) 0.4646(8) 0.0308(16) Uani 1 1 d . . . . .
H2 H 0.8001 1.0783 0.5454 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O6 2.316(5) . ?
Dy1 O1 2.322(5) . ?
Dy1 O3 2.324(4) . ?
Dy1 O2 2.325(5) . ?
Dy1 O4 2.335(5) . ?
Dy1 O5 2.345(5) . ?
Dy1 N1 2.531(6) . ?
Dy1 N2 2.539(6) . ?
O4 C34 1.256(10) . ?
F5 C27 1.354(9) . ?
F1 C37 1.329(9) . ?
F3 C37 1.328(9) . ?
F4 C27 1.310(9) . ?
O2 C26 1.284(9) . ?
O3 C36 1.273(12) . ?
C36 C35 1.418(12) . ?
C36 C37 1.529(13) . ?
O6 C46 1.255(9) . ?
C10 N2 1.308(13) . ?
C10 C9 1.392(13) . ?
C10 H10 0.9300 . ?
O1 C24 1.256(9) . ?
C14 C9 1.508(12) . ?
C14 C15 1.556(13) . ?
C14 C13 1.584(12) . ?
C14 H14 0.9800 . ?
C44 O5 1.255(9) . ?
C44 C45 1.416(11) . ?
C44 C43 1.486(11) . ?
F6 C27 1.342(9) . ?
N2 C6 1.355(12) . ?
C43 C42 1.400(10) . ?
C43 C38 1.404(9) . ?
C26 C25 1.388(10) . ?
C26 C27 1.536(10) . ?
F7 C47 1.318(9) . ?
C24 C25 1.406(12) . ?
C24 C23 1.481(10) . ?
F8 C47 1.326(9) . ?
C33 C32 1.377(10) . ?
C33 C28 1.406(9) . ?
C33 C34 1.480(12) . ?
C23 C22 1.411(10) . ?
C23 C18 1.410(12) . ?
C47 F9 1.319(8) . ?
C47 C46 1.528(9) . ?
C37 F2 1.345(9) . ?
C46 C45 1.368(10) . ?
C45 H45 0.9300 . ?
C29 C30 1.358(11) . ?
C29 C28 1.403(11) . ?
C29 H29 0.9300 . ?
C35 C34 1.429(12) . ?
C35 H35 0.9300 . ?
C5 N1 1.357(9) . ?
C5 C4 1.390(11) . ?
C5 C6 1.499(14) . ?
C7 C8 1.366(12) . ?
C7 C6 1.381(12) . ?
C7 H7 0.9300 . ?
C18 C19 1.389(11) . ?
C18 H18 0.9300 . ?
N1 C1 1.349(9) . ?
C20 C21 1.329(16) . ?
C20 C19 1.423(16) . ?
C20 H20 0.9300 . ?
C3 C2 1.364(12) . ?
C3 C4 1.388(12) . ?
C3 H3 0.9300 . ?
C38 C39 1.387(11) . ?
C38 H38 0.9300 . ?
C9 C8 1.398(11) . ?
C41 C42 1.380(10) . ?
C41 C40 1.396(11) . ?
C41 H41 0.9300 . ?
C32 C31 1.394(11) . ?
C32 H32 0.9300 . ?
C8 C11 1.515(11) . ?
C22 C21 1.408(11) . ?
C22 H22 0.9300 . ?
C40 C39 1.388(12) . ?
C40 H40 0.9300 . ?
C4 H4 0.9300 . ?
C42 H42 0.9300 . ?
C31 C30 1.399(12) . ?
C31 H31 0.9300 . ?
C19 H19 0.9300 . ?
C25 H25 0.9300 . ?
C39 H39 0.9300 . ?
C28 H28 0.9300 . ?
C21 H21 0.9300 . ?
C30 H30 0.9300 . ?
C16 C15 1.499(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 C11 1.533(13) . ?
C12 C13 1.537(14) . ?
C12 C15 1.587(11) . ?
C12 H12 0.9800 . ?
C15 C17 1.513(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C1 C2 1.382(11) . ?
C1 H1 0.9300 . ?
C2 H2 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
O6 Dy1 O1 144.15(16) . . ?
O6 Dy1 O3 138.67(17) . . ?
O1 Dy1 O3 76.33(17) . . ?
O6 Dy1 O2 81.10(18) . . ?
O1 Dy1 O2 72.80(17) . . ?
O3 Dy1 O2 116.90(17) . . ?
O6 Dy1 O4 76.57(18) . . ?
O1 Dy1 O4 118.82(19) . . ?
O3 Dy1 O4 72.96(18) . . ?
O2 Dy1 O4 76.11(18) . . ?
O6 Dy1 O5 72.59(17) . . ?
O1 Dy1 O5 138.75(17) . . ?
O3 Dy1 O5 75.04(17) . . ?
O2 Dy1 O5 147.68(17) . . ?
O4 Dy1 O5 79.74(19) . . ?
O6 Dy1 N1 111.85(18) . . ?
O1 Dy1 N1 73.66(19) . . ?
O3 Dy1 N1 82.18(18) . . ?
O2 Dy1 N1 135.32(18) . . ?
O4 Dy1 N1 147.36(18) . . ?
O5 Dy1 N1 73.55(19) . . ?
O6 Dy1 N2 75.06(18) . . ?
O1 Dy1 N2 76.63(18) . . ?
O3 Dy1 N2 141.25(18) . . ?
O2 Dy1 N2 80.27(19) . . ?
O4 Dy1 N2 145.38(18) . . ?
O5 Dy1 N2 109.76(19) . . ?
N1 Dy1 N2 63.84(19) . . ?
C34 O4 Dy1 136.4(6) . . ?
C26 O2 Dy1 132.0(5) . . ?
C36 O3 Dy1 129.3(5) . . ?
O3 C36 C35 128.9(9) . . ?
O3 C36 C37 113.2(8) . . ?
C35 C36 C37 117.9(8) . . ?
C46 O6 Dy1 131.6(4) . . ?
N2 C10 C9 124.1(10) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C24 O1 Dy1 137.7(5) . . ?
C9 C14 C15 108.9(7) . . ?
C9 C14 C13 105.7(8) . . ?
C15 C14 C13 88.2(7) . . ?
C9 C14 H14 116.7 . . ?
C15 C14 H14 116.7 . . ?
C13 C14 H14 116.7 . . ?
O5 C44 C45 123.1(8) . . ?
O5 C44 C43 117.7(8) . . ?
C45 C44 C43 119.2(6) . . ?
C10 N2 C6 117.8(8) . . ?
C10 N2 Dy1 120.1(6) . . ?
C6 N2 Dy1 121.1(6) . . ?
C42 C43 C38 118.9(7) . . ?
C42 C43 C44 122.3(6) . . ?
C38 C43 C44 118.8(7) . . ?
O2 C26 C25 128.9(7) . . ?
O2 C26 C27 112.0(6) . . ?
C25 C26 C27 119.1(7) . . ?
O1 C24 C25 123.7(7) . . ?
O1 C24 C23 116.9(8) . . ?
C25 C24 C23 119.4(7) . . ?
C32 C33 C28 119.3(7) . . ?
C32 C33 C34 123.5(7) . . ?
C28 C33 C34 117.1(7) . . ?
C22 C23 C18 119.7(7) . . ?
C22 C23 C24 121.6(8) . . ?
C18 C23 C24 118.7(7) . . ?
C44 O5 Dy1 136.5(6) . . ?
F7 C47 F9 105.9(7) . . ?
F7 C47 F8 105.9(7) . . ?
F9 C47 F8 106.3(7) . . ?
F7 C47 C46 110.8(6) . . ?
F9 C47 C46 113.2(6) . . ?
F8 C47 C46 114.1(6) . . ?
F3 C37 F1 107.0(6) . . ?
F3 C37 F2 107.6(6) . . ?
F1 C37 F2 106.9(7) . . ?
F3 C37 C36 111.2(7) . . ?
F1 C37 C36 110.9(6) . . ?
F2 C37 C36 112.9(7) . . ?
O6 C46 C45 129.6(6) . . ?
O6 C46 C47 112.4(6) . . ?
C45 C46 C47 118.0(6) . . ?
C46 C45 C44 122.0(7) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C30 C29 C28 120.4(7) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C36 C35 C34 121.0(8) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
N1 C5 C4 122.2(7) . . ?
N1 C5 C6 116.0(7) . . ?
C4 C5 C6 121.8(7) . . ?
C8 C7 C6 119.8(8) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C19 C18 C23 120.0(9) . . ?
C19 C18 H18 120.0 . . ?
C23 C18 H18 120.0 . . ?
O4 C34 C35 123.1(8) . . ?
O4 C34 C33 117.8(8) . . ?
C35 C34 C33 119.1(7) . . ?
C1 N1 C5 117.3(6) . . ?
C1 N1 Dy1 120.9(5) . . ?
C5 N1 Dy1 121.2(5) . . ?
C21 C20 C19 121.6(8) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C39 C38 C43 120.0(7) . . ?
C39 C38 H38 120.0 . . ?
C43 C38 H38 120.0 . . ?
C10 C9 C8 117.6(8) . . ?
C10 C9 C14 125.1(8) . . ?
C8 C9 C14 117.3(7) . . ?
F4 C27 F6 108.2(7) . . ?
F4 C27 F5 106.5(6) . . ?
F6 C27 F5 105.5(6) . . ?
F4 C27 C26 112.6(6) . . ?
F6 C27 C26 113.3(6) . . ?
F5 C27 C26 110.3(6) . . ?
C42 C41 C40 120.1(7) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C33 C32 C31 121.1(7) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
N2 C6 C7 121.9(10) . . ?
N2 C6 C5 115.7(8) . . ?
C7 C6 C5 122.2(9) . . ?
C7 C8 C9 118.6(7) . . ?
C7 C8 C11 123.7(8) . . ?
C9 C8 C11 117.7(7) . . ?
C23 C22 C21 118.7(9) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C39 C40 C41 119.7(7) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C3 C4 C5 118.8(8) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C41 C42 C43 120.7(7) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C32 C31 C30 118.9(7) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C18 C19 C20 118.6(9) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C26 C25 C24 121.7(7) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C40 C39 C38 120.6(7) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C29 C28 C33 119.5(7) . . ?
C29 C28 H28 120.3 . . ?
C33 C28 H28 120.3 . . ?
C20 C21 C22 121.3(9) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C29 C30 C31 120.9(7) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 C13 107.6(7) . . ?
C11 C12 C15 110.5(6) . . ?
C13 C12 C15 88.8(7) . . ?
C11 C12 H12 115.6 . . ?
C13 C12 H12 115.6 . . ?
C15 C12 H12 115.6 . . ?
C16 C15 C17 108.1(8) . . ?
C16 C15 C14 119.0(7) . . ?
C17 C15 C14 112.6(8) . . ?
C16 C15 C12 118.9(8) . . ?
C17 C15 C12 111.9(7) . . ?
C14 C15 C12 85.0(6) . . ?
C8 C11 C12 111.1(7) . . ?
C8 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C8 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C13 C14 85.7(6) . . ?
C12 C13 H13A 114.4 . . ?
C14 C13 H13A 114.4 . . ?
C12 C13 H13B 114.4 . . ?
C14 C13 H13B 114.4 . . ?
H13A C13 H13B 111.5 . . ?
N1 C1 C2 123.3(7) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?

_refine_diff_density_max         2.353
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.242

