# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1431875'
_audit_update_record             
;
2016-03-28 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H41 Dy F9 N5 O6, C2 H3 N'
_chemical_formula_sum            'C54 H44 Dy F9 N6 O6'
_chemical_formula_weight         1206.45

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.272(5)
_cell_length_b                   12.514(5)
_cell_length_c                   19.660(5)
_cell_angle_alpha                76.876(5)
_cell_angle_beta                 73.269(5)
_cell_angle_gamma                67.578(5)
_cell_volume                     2649.3(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5372
_cell_measurement_theta_min      3.0881
_cell_measurement_theta_max      29.1439

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1210
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18477
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1064
_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       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9335
_reflns_number_gt                7288
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
OMIT     0  -1   3
OMIT     2   2   1
OMIT     1   2   0
omit  -1   2   7
omit    -2   1   2
omit    -2   3   6
OMIT  -3.00  50.00
delu 0.02 c89 c140
ISOR 0.01 F1 F2 F3 F4 F5 F6 F7 F8 F9 c66 c67 n55
dfix 1.50 0.01 c66 c67
dfix 1.15 0.01 n55 c66
 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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0934P)²+3.4695P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9335
_refine_ls_number_parameters     689
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1808
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.126
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.89756(4) 0.12557(3) 0.26965(2) 0.03847(18) Uani 1 1 d . . .
F7 F 1.3601(8) -0.0606(9) 0.0864(6) 0.135(3) Uani 1 1 d U . .
F8 F 1.3114(9) 0.1015(9) 0.1159(6) 0.128(3) Uani 1 1 d U . .
F9 F 1.3367(8) -0.0335(10) 0.1949(6) 0.131(3) Uani 1 1 d U . .
O1 O 0.9315(6) 0.3026(5) 0.2461(3) 0.0447(15) Uani 1 1 d . . .
O2 O 0.7598(6) 0.2570(5) 0.2042(3) 0.0445(15) Uani 1 1 d . . .
O3 O 1.0964(6) 0.0806(6) 0.2042(3) 0.0500(16) Uani 1 1 d . . .
O4 O 0.9162(5) 0.0286(5) 0.1767(3) 0.0427(14) Uani 1 1 d . . .
O5 O 0.7344(6) 0.0569(6) 0.3120(4) 0.0540(17) Uani 1 1 d . . .
O6 O 0.7715(6) 0.2229(6) 0.3662(3) 0.0501(16) Uani 1 1 d . . .
N1 N 1.0260(7) 0.0801(7) 0.3627(4) 0.0474(19) Uani 1 1 d . . .
N2 N 0.9800(7) -0.0882(6) 0.3241(4) 0.0494(19) Uani 1 1 d . . .
N8 N 0.5406(9) 0.3636(8) 0.5749(4) 0.065(3) Uani 1 1 d . . .
N9 N 0.4481(8) 0.5288(7) 0.1153(5) 0.063(2) Uani 1 1 d . . .
N10 N 0.9802(8) -0.2064(7) 0.0122(4) 0.052(2) Uani 1 1 d . . .
C2 C 0.7123(8) 0.3667(8) 0.1908(4) 0.039(2) Uani 1 1 d . . .
C3 C 0.7608(9) 0.4439(8) 0.2061(5) 0.046(2) Uani 1 1 d . . .
H3 H 0.7181 0.5236 0.2007 0.055 Uiso 1 1 calc R . .
C4 C 0.8661(9) 0.4067(8) 0.2280(4) 0.042(2) Uani 1 1 d . . .
C5 C 0.9206(11) 0.4960(9) 0.2274(6) 0.055(3) Uani 1 1 d . . .
C6 C 1.1504(12) -0.0521(13) 0.4388(7) 0.080(4) Uani 1 1 d . . .
H6 H 1.1852 -0.1282 0.4592 0.096 Uiso 1 1 calc R . .
C7 C 1.1693(12) 0.0361(13) 0.4564(7) 0.081(4) Uani 1 1 d . . .
H7 H 1.2187 0.0210 0.4880 0.097 Uiso 1 1 calc R . .
C8 C 1.1169(12) 0.1455(13) 0.4283(6) 0.077(4) Uani 1 1 d . . .
H8 H 1.1294 0.2070 0.4403 0.093 Uiso 1 1 calc R . .
C9 C 1.0744(17) -0.3223(11) 0.3731(9) 0.106(6) Uani 1 1 d . . .
H9 H 1.1101 -0.4014 0.3875 0.128 Uiso 1 1 calc R . .
C10 C 1.0434(11) 0.1667(10) 0.3810(6) 0.064(3) Uani 1 1 d . . .
H10 H 1.0059 0.2430 0.3619 0.077 Uiso 1 1 calc R . .
C11 C 1.0539(10) -0.1237(8) 0.3697(5) 0.054(3) Uani 1 1 d . . .
C12 C 1.0989(15) -0.2415(12) 0.3964(8) 0.100(5) Uani 1 1 d . . .
H12 H 1.1458 -0.2647 0.4302 0.120 Uiso 1 1 calc R . .
C13 C 0.9968(14) -0.2865(10) 0.3283(7) 0.084(4) Uani 1 1 d . . .
H13 H 0.9749 -0.3396 0.3136 0.101 Uiso 1 1 calc R . .
C14 C 0.9521(11) -0.1685(9) 0.3056(6) 0.065(3) Uani 1 1 d . . .
H14 H 0.8988 -0.1437 0.2753 0.079 Uiso 1 1 calc R . .
C16 C 0.6745(9) 0.2217(8) 0.4123(5) 0.044(2) Uani 1 1 d . . .
C17 C 0.6075(9) 0.1555(10) 0.4112(5) 0.058(3) Uani 1 1 d . . .
H17 H 0.5350 0.1627 0.4449 0.070 Uiso 1 1 calc R . .
C19 C 0.6447(9) 0.0780(9) 0.3613(5) 0.053(2) Uani 1 1 d . . .
C20 C 0.7718(11) 0.4275(10) 0.4309(6) 0.066(3) Uani 1 1 d . . .
H20 H 0.8144 0.4022 0.3867 0.079 Uiso 1 1 calc R . .
C21 C 1.1224(9) -0.0358(8) 0.1173(5) 0.050(2) Uani 1 1 d . . .
H21 H 1.1797 -0.0776 0.0814 0.060 Uiso 1 1 calc R . .
C23 C 0.9994(8) -0.0303(7) 0.1310(4) 0.0381(19) Uani 1 1 d . . .
C24 C 1.1570(8) 0.0180(8) 0.1550(5) 0.048(2) Uani 1 1 d . . .
C25 C 0.9671(8) -0.0964(7) 0.0922(4) 0.039(2) Uani 1 1 d . . .
C27 C 1.0407(9) -0.1535(8) 0.0345(5) 0.047(2) Uani 1 1 d . . .
H27 H 1.1197 -0.1558 0.0137 0.056 Uiso 1 1 calc R . .
C28 C 0.8668(9) -0.1867(8) 0.0561(5) 0.045(2) Uani 1 1 d . . .
C29 C 0.8551(8) -0.1163(7) 0.1061(4) 0.043(2) Uani 1 1 d . . .
C30 C 0.7446(9) -0.0845(9) 0.1572(5) 0.051(2) Uani 1 1 d . . .
H30 H 0.7340 -0.0394 0.1918 0.061 Uiso 1 1 calc R . .
C33 C 0.6539(10) -0.1198(10) 0.1558(6) 0.061(3) Uani 1 1 d . . .
H33 H 0.5812 -0.0988 0.1895 0.074 Uiso 1 1 calc R . .
C34 C 0.6692(11) -0.1884(11) 0.1035(7) 0.074(3) Uani 1 1 d . . .
H34 H 0.6047 -0.2096 0.1029 0.089 Uiso 1 1 calc R . .
C35 C 0.7743(10) -0.2245(10) 0.0539(6) 0.061(3) Uani 1 1 d . . .
H35 H 0.7842 -0.2715 0.0205 0.074 Uiso 1 1 calc R . .
C89 C 0.5371(18) 0.2868(14) 0.7004(6) 0.119(6) Uani 1 1 d U . .
H89A H 0.4868 0.2918 0.7479 0.178 Uiso 1 1 calc R . .
H89B H 0.6067 0.3063 0.6978 0.178 Uiso 1 1 calc R . .
H89C H 0.5626 0.2088 0.6893 0.178 Uiso 1 1 calc R . .
C92 C 0.5658(14) 0.0093(16) 0.3661(8) 0.096(5) Uani 1 1 d . . .
C93 C 1.2922(10) 0.0028(12) 0.1380(8) 0.076(4) Uani 1 1 d . . .
C95 C 0.6095(8) 0.4097(8) 0.1570(5) 0.044(2) Uani 1 1 d . . .
C101 C 0.5291(10) 0.5192(9) 0.1502(5) 0.054(3) Uani 1 1 d . . .
H101 H 0.5308 0.5810 0.1682 0.065 Uiso 1 1 calc R . .
C103 C 0.4733(10) 0.4190(9) 0.0949(5) 0.052(2) Uani 1 1 d . . .
C104 C 0.5766(9) 0.3427(8) 0.1211(5) 0.047(2) Uani 1 1 d . . .
C110 C 0.5671(11) 0.1929(10) 0.0684(5) 0.062(3) Uani 1 1 d . . .
H110 H 0.5971 0.1158 0.0595 0.075 Uiso 1 1 calc R . .
C111 C 0.6232(10) 0.2272(9) 0.1070(5) 0.056(3) Uani 1 1 d . . .
H111 H 0.6907 0.1744 0.1234 0.067 Uiso 1 1 calc R . .
C112 C 0.4682(12) 0.2695(11) 0.0426(6) 0.070(3) Uani 1 1 d . . .
H112 H 0.4337 0.2445 0.0156 0.084 Uiso 1 1 calc R . .
C113 C 0.4191(11) 0.3860(11) 0.0573(6) 0.069(3) Uani 1 1 d . . .
H113 H 0.3511 0.4383 0.0413 0.083 Uiso 1 1 calc R . .
C114 C 0.3361(10) 0.6277(10) 0.1062(7) 0.072(3) Uani 1 1 d . . .
H412 H 0.3494 0.6997 0.1052 0.087 Uiso 1 1 calc R . .
H411 H 0.3209 0.6293 0.0602 0.087 Uiso 1 1 calc R . .
C115 C 0.2308(13) 0.6245(15) 0.1605(11) 0.124(7) Uani 1 1 d . . .
H11A H 0.1627 0.6911 0.1503 0.186 Uiso 1 1 calc R . .
H11B H 0.2434 0.6259 0.2062 0.186 Uiso 1 1 calc R . .
H11C H 0.2154 0.5545 0.1615 0.186 Uiso 1 1 calc R . .
C130 C 0.6359(9) 0.2953(8) 0.4699(5) 0.050(2) Uani 1 1 d . . .
C133 C 0.5494(10) 0.2879(9) 0.5330(5) 0.056(3) Uani 1 1 d . . .
H133 H 0.5045 0.2383 0.5445 0.067 Uiso 1 1 calc R . .
C135 C 0.6461(13) 0.5070(11) 0.5638(6) 0.078(4) Uani 1 1 d . . .
H135 H 0.6045 0.5340 0.6076 0.094 Uiso 1 1 calc R . .
C136 C 0.7335(13) 0.5493(11) 0.5188(7) 0.079(4) Uani 1 1 d . . .
H136 H 0.7520 0.6053 0.5328 0.095 Uiso 1 1 calc R . .
C137 C 0.6225(10) 0.4225(9) 0.5414(5) 0.058(3) Uani 1 1 d . . .
C138 C 0.7937(14) 0.5113(12) 0.4543(6) 0.081(4) Uani 1 1 d . . .
H138 H 0.8514 0.5429 0.4251 0.097 Uiso 1 1 calc R . .
C139 C 0.6834(9) 0.3808(9) 0.4754(5) 0.052(3) Uani 1 1 d . . .
C140 C 0.4679(12) 0.3693(13) 0.6483(6) 0.088(4) Uani 1 1 d U . .
H141 H 0.3962 0.3509 0.6520 0.106 Uiso 1 1 calc R . .
H142 H 0.4419 0.4479 0.6597 0.106 Uiso 1 1 calc R . .
C150 C 1.0800(9) -0.0301(9) 0.3909(5) 0.053(3) Uani 1 1 d . . .
C151 C 1.0969(15) -0.4054(11) -0.0171(7) 0.097(5) Uani 1 1 d . . .
H15A H 1.1314 -0.4515 -0.0559 0.146 Uiso 1 1 calc R . .
H15B H 1.0398 -0.4355 0.0185 0.146 Uiso 1 1 calc R . .
H15C H 1.1598 -0.4085 0.0039 0.146 Uiso 1 1 calc R . .
C152 C 1.0343(11) -0.2826(10) -0.0445(5) 0.064(3) Uani 1 1 d . . .
H151 H 1.0917 -0.2534 -0.0816 0.077 Uiso 1 1 calc R . .
H152 H 0.9713 -0.2800 -0.0661 0.077 Uiso 1 1 calc R . .
F1 F 0.9761(7) 0.4745(6) 0.2781(4) 0.085(2) Uani 1 1 d U . .
F2 F 0.8443(9) 0.6038(7) 0.2299(6) 0.122(3) Uani 1 1 d U . .
F3 F 1.0014(10) 0.5051(10) 0.1671(5) 0.131(3) Uani 1 1 d U . .
F4 F 0.4632(10) 0.0328(11) 0.4159(6) 0.143(4) Uani 1 1 d U . .
F5 F 0.5355(11) 0.0174(12) 0.3067(7) 0.151(4) Uani 1 1 d U . .
F6 F 0.6210(14) -0.1039(12) 0.3783(9) 0.183(5) Uani 1 1 d U . .
C67 C 0.2881(19) 0.2429(15) 0.2362(9) 0.125(6) Uani 1 1 d DU . .
H67A H 0.3069 0.2788 0.1877 0.188 Uiso 1 1 calc R . .
H67B H 0.2142 0.2274 0.2446 0.188 Uiso 1 1 calc R . .
H67C H 0.3525 0.1711 0.2439 0.188 Uiso 1 1 calc R . .
C66 C 0.274(2) 0.3222(16) 0.2859(9) 0.129(6) Uani 1 1 d DU . .
N55 N 0.257(2) 0.3828(18) 0.3263(11) 0.192(8) Uani 1 1 d DU . .


_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 O2 2.322(5) . ?
Dy1 O3 2.323(6) . ?
Dy1 O6 2.324(6) . ?
Dy1 O4 2.327(6) . ?
Dy1 O1 2.329(6) . ?
Dy1 O5 2.338(7) . ?
Dy1 N2 2.566(7) . ?
Dy1 N1 2.580(7) . ?
F7 C93 1.314(14) . ?
F8 C93 1.300(16) . ?
F9 C93 1.299(15) . ?
O1 C4 1.274(10) . ?
O2 C2 1.268(10) . ?
O3 C24 1.261(11) . ?
O4 C23 1.261(10) . ?
O5 C19 1.225(11) . ?
O6 C16 1.275(11) . ?
N1 C10 1.322(13) . ?
N1 C150 1.347(12) . ?
N2 C14 1.326(14) . ?
N2 C11 1.343(12) . ?
N8 C133 1.346(14) . ?
N8 C137 1.397(15) . ?
N8 C140 1.464(14) . ?
N9 C101 1.319(13) . ?
N9 C103 1.413(14) . ?
N9 C114 1.482(12) . ?
N10 C27 1.369(13) . ?
N10 C28 1.373(13) . ?
N10 C152 1.473(12) . ?
C2 C3 1.433(13) . ?
C2 C95 1.458(12) . ?
C3 C4 1.357(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.502(14) . ?
C5 F1 1.288(11) . ?
C5 F2 1.318(13) . ?
C5 F3 1.323(14) . ?
C6 C7 1.343(19) . ?
C6 C150 1.372(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.334(18) . ?
C7 H7 0.9300 . ?
C8 C10 1.394(15) . ?
C8 H8 0.9300 . ?
C9 C12 1.36(2) . ?
C9 C13 1.36(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.396(15) . ?
C11 C150 1.494(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(15) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.379(14) . ?
C16 C130 1.479(13) . ?
C17 C19 1.396(15) . ?
C17 H17 0.9300 . ?
C19 C92 1.494(18) . ?
C20 C138 1.374(17) . ?
C20 C139 1.411(16) . ?
C20 H20 0.9300 . ?
C21 C24 1.345(14) . ?
C21 C23 1.432(13) . ?
C21 H21 0.9300 . ?
C23 C25 1.461(12) . ?
C24 C93 1.539(15) . ?
C25 C27 1.378(12) . ?
C25 C29 1.428(13) . ?
C27 H27 0.9300 . ?
C28 C35 1.399(14) . ?
C28 C29 1.408(13) . ?
C29 C30 1.412(13) . ?
C30 C33 1.353(15) . ?
C30 H30 0.9300 . ?
C33 C34 1.413(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.360(17) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C89 C140 1.479(19) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C92 F5 1.295(17) . ?
C92 F6 1.32(2) . ?
C92 F4 1.330(16) . ?
C95 C101 1.353(13) . ?
C95 C104 1.434(14) . ?
C101 H101 0.9300 . ?
C103 C113 1.338(15) . ?
C103 C104 1.419(13) . ?
C104 C111 1.397(14) . ?
C110 C112 1.376(16) . ?
C110 C111 1.382(15) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 C113 1.412(17) . ?
C112 H112 0.9300 . ?
C113 H113 0.9300 . ?
C114 C115 1.427(19) . ?
C114 H412 0.9700 . ?
C114 H411 0.9700 . ?
C115 H11A 0.9600 . ?
C115 H11B 0.9600 . ?
C115 H11C 0.9600 . ?
C130 C133 1.393(14) . ?
C130 C139 1.434(15) . ?
C133 H133 0.9300 . ?
C135 C136 1.374(19) . ?
C135 C137 1.384(17) . ?
C135 H135 0.9300 . ?
C136 C138 1.358(18) . ?
C136 H136 0.9300 . ?
C137 C139 1.402(14) . ?
C138 H138 0.9300 . ?
C140 H141 0.9700 . ?
C140 H142 0.9700 . ?
C151 C152 1.484(16) . ?
C151 H15A 0.9600 . ?
C151 H15B 0.9600 . ?
C151 H15C 0.9600 . ?
C152 H151 0.9700 . ?
C152 H152 0.9700 . ?
C67 C66 1.477(10) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C66 N55 1.145(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
O2 Dy1 O3 112.9(2) . . ?
O2 Dy1 O6 85.5(2) . . ?
O3 Dy1 O6 139.9(2) . . ?
O2 Dy1 O4 75.3(2) . . ?
O3 Dy1 O4 72.4(2) . . ?
O6 Dy1 O4 147.6(2) . . ?
O2 Dy1 O1 72.6(2) . . ?
O3 Dy1 O1 76.4(2) . . ?
O6 Dy1 O1 75.9(2) . . ?
O4 Dy1 O1 121.0(2) . . ?
O2 Dy1 O5 78.3(2) . . ?
O3 Dy1 O5 143.6(2) . . ?
O6 Dy1 O5 72.8(2) . . ?
O4 Dy1 O5 77.8(2) . . ?
O1 Dy1 O5 138.4(2) . . ?
O2 Dy1 N2 144.4(2) . . ?
O3 Dy1 N2 81.2(2) . . ?
O6 Dy1 N2 104.8(2) . . ?
O4 Dy1 N2 78.7(2) . . ?
O1 Dy1 N2 142.8(2) . . ?
O5 Dy1 N2 72.7(3) . . ?
O2 Dy1 N1 150.7(2) . . ?
O3 Dy1 N1 74.7(2) . . ?
O6 Dy1 N1 73.4(2) . . ?
O4 Dy1 N1 132.4(2) . . ?
O1 Dy1 N1 82.5(2) . . ?
O5 Dy1 N1 113.1(2) . . ?
N2 Dy1 N1 62.9(2) . . ?
C4 O1 Dy1 132.2(6) . . ?
C2 O2 Dy1 137.6(5) . . ?
C24 O3 Dy1 133.3(6) . . ?
C23 O4 Dy1 138.2(6) . . ?
C19 O5 Dy1 133.8(7) . . ?
C16 O6 Dy1 137.7(6) . . ?
C10 N1 C150 119.1(9) . . ?
C10 N1 Dy1 119.2(6) . . ?
C150 N1 Dy1 121.7(6) . . ?
C14 N2 C11 117.8(9) . . ?
C14 N2 Dy1 119.6(7) . . ?
C11 N2 Dy1 122.6(7) . . ?
C133 N8 C137 109.8(8) . . ?
C133 N8 C140 123.7(11) . . ?
C137 N8 C140 126.0(11) . . ?
C101 N9 C103 108.7(8) . . ?
C101 N9 C114 129.0(10) . . ?
C103 N9 C114 121.7(10) . . ?
C27 N10 C28 109.0(8) . . ?
C27 N10 C152 124.7(9) . . ?
C28 N10 C152 126.0(9) . . ?
O2 C2 C3 121.1(8) . . ?
O2 C2 C95 116.9(8) . . ?
C3 C2 C95 122.0(8) . . ?
C4 C3 C2 123.3(8) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
O1 C4 C3 128.6(9) . . ?
O1 C4 C5 113.2(8) . . ?
C3 C4 C5 118.1(8) . . ?
F1 C5 F2 105.7(9) . . ?
F1 C5 F3 105.6(10) . . ?
F2 C5 F3 103.0(10) . . ?
F1 C5 C4 114.7(8) . . ?
F2 C5 C4 115.3(10) . . ?
F3 C5 C4 111.4(9) . . ?
C7 C6 C150 120.1(12) . . ?
C7 C6 H6 120.0 . . ?
C150 C6 H6 120.0 . . ?
C8 C7 C6 119.8(11) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C10 119.4(13) . . ?
C7 C8 H8 120.3 . . ?
C10 C8 H8 120.3 . . ?
C12 C9 C13 119.4(12) . . ?
C12 C9 H9 120.3 . . ?
C13 C9 H9 120.3 . . ?
N1 C10 C8 121.0(11) . . ?
N1 C10 H10 119.5 . . ?
C8 C10 H10 119.5 . . ?
N2 C11 C12 120.4(11) . . ?
N2 C11 C150 116.1(8) . . ?
C12 C11 C150 123.5(10) . . ?
C9 C12 C11 120.3(13) . . ?
C9 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C9 C13 C14 117.5(13) . . ?
C9 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
N2 C14 C13 124.4(11) . . ?
N2 C14 H14 117.8 . . ?
C13 C14 H14 117.8 . . ?
O6 C16 C17 123.6(9) . . ?
O6 C16 C130 116.3(9) . . ?
C17 C16 C130 120.1(9) . . ?
C16 C17 C19 122.3(9) . . ?
C16 C17 H17 118.8 . . ?
C19 C17 H17 118.8 . . ?
O5 C19 C17 129.6(10) . . ?
O5 C19 C92 112.9(10) . . ?
C17 C19 C92 117.5(10) . . ?
C138 C20 C139 118.5(11) . . ?
C138 C20 H20 120.7 . . ?
C139 C20 H20 120.7 . . ?
C24 C21 C23 121.5(9) . . ?
C24 C21 H21 119.3 . . ?
C23 C21 H21 119.3 . . ?
O4 C23 C21 122.6(8) . . ?
O4 C23 C25 117.6(8) . . ?
C21 C23 C25 119.8(8) . . ?
O3 C24 C21 130.6(9) . . ?
O3 C24 C93 111.9(9) . . ?
C21 C24 C93 117.4(9) . . ?
C27 C25 C29 106.0(8) . . ?
C27 C25 C23 126.3(9) . . ?
C29 C25 C23 127.7(8) . . ?
N10 C27 C25 110.0(9) . . ?
N10 C27 H27 125.0 . . ?
C25 C27 H27 125.0 . . ?
N10 C28 C35 129.1(9) . . ?
N10 C28 C29 107.5(8) . . ?
C35 C28 C29 123.5(9) . . ?
C28 C29 C30 117.5(9) . . ?
C28 C29 C25 107.5(8) . . ?
C30 C29 C25 135.0(9) . . ?
C33 C30 C29 119.9(10) . . ?
C33 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C33 C34 120.4(11) . . ?
C30 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 122.7(12) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 C35 C28 116.0(10) . . ?
C34 C35 H35 122.0 . . ?
C28 C35 H35 122.0 . . ?
C140 C89 H89A 109.5 . . ?
C140 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C140 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
F5 C92 F6 100.8(14) . . ?
F5 C92 F4 105.9(14) . . ?
F6 C92 F4 105.7(16) . . ?
F5 C92 C19 114.1(14) . . ?
F6 C92 C19 112.8(13) . . ?
F4 C92 C19 116.1(12) . . ?
F9 C93 F8 101.4(11) . . ?
F9 C93 F7 111.2(11) . . ?
F8 C93 F7 103.6(12) . . ?
F9 C93 C24 112.3(11) . . ?
F8 C93 C24 112.3(11) . . ?
F7 C93 C24 114.8(10) . . ?
C101 C95 C104 105.9(8) . . ?
C101 C95 C2 128.3(9) . . ?
C104 C95 C2 125.8(8) . . ?
N9 C101 C95 112.6(10) . . ?
N9 C101 H101 123.7 . . ?
C95 C101 H101 123.7 . . ?
C113 C103 N9 130.9(10) . . ?
C113 C103 C104 123.3(10) . . ?
N9 C103 C104 105.8(9) . . ?
C111 C104 C103 118.0(9) . . ?
C111 C104 C95 135.0(9) . . ?
C103 C104 C95 107.0(8) . . ?
C112 C110 C111 122.0(10) . . ?
C112 C110 H110 119.0 . . ?
C111 C110 H110 119.0 . . ?
C110 C111 C104 118.7(9) . . ?
C110 C111 H111 120.6 . . ?
C104 C111 H111 120.6 . . ?
C110 C112 C113 119.9(10) . . ?
C110 C112 H112 120.1 . . ?
C113 C112 H112 120.1 . . ?
C103 C113 C112 118.1(10) . . ?
C103 C113 H113 120.9 . . ?
C112 C113 H113 120.9 . . ?
C115 C114 N9 115.0(10) . . ?
C115 C114 H412 108.5 . . ?
N9 C114 H412 108.5 . . ?
C115 C114 H411 108.5 . . ?
N9 C114 H411 108.5 . . ?
H412 C114 H411 107.5 . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
H11A C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C133 C130 C139 106.4(9) . . ?
C133 C130 C16 125.1(10) . . ?
C139 C130 C16 128.3(9) . . ?
N8 C133 C130 109.5(10) . . ?
N8 C133 H133 125.2 . . ?
C130 C133 H133 125.2 . . ?
C136 C135 C137 117.3(11) . . ?
C136 C135 H135 121.3 . . ?
C137 C135 H135 121.3 . . ?
C138 C136 C135 121.7(12) . . ?
C138 C136 H136 119.2 . . ?
C135 C136 H136 119.2 . . ?
C135 C137 N8 130.5(11) . . ?
C135 C137 C139 122.5(12) . . ?
N8 C137 C139 107.0(10) . . ?
C136 C138 C20 122.0(13) . . ?
C136 C138 H138 119.0 . . ?
C20 C138 H138 119.0 . . ?
C137 C139 C20 117.9(11) . . ?
C137 C139 C130 107.2(10) . . ?
C20 C139 C130 134.8(9) . . ?
N8 C140 C89 111.4(10) . . ?
N8 C140 H141 109.3 . . ?
C89 C140 H141 109.3 . . ?
N8 C140 H142 109.3 . . ?
C89 C140 H142 109.3 . . ?
H141 C140 H142 108.0 . . ?
N1 C150 C6 120.6(11) . . ?
N1 C150 C11 116.4(8) . . ?
C6 C150 C11 122.9(10) . . ?
C152 C151 H15A 109.5 . . ?
C152 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C152 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
N10 C152 C151 112.4(8) . . ?
N10 C152 H151 109.1 . . ?
C151 C152 H151 109.1 . . ?
N10 C152 H152 109.1 . . ?
C151 C152 H152 109.1 . . ?
H151 C152 H152 107.9 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N55 C66 C67 177(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.496
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.154
####################################################################### 
# 
# 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 1431876'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H41 Dy F9 N5 O6, C H2 Cl2'
_chemical_formula_sum            'C55 H43 Cl2 Dy F9 N5 O6'
_chemical_formula_weight         1274.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.1532(5)
_cell_length_b                   18.2859(6)
_cell_length_c                   18.4831(5)
_cell_angle_alpha                91.091(2)
_cell_angle_beta                 97.641(3)
_cell_angle_gamma                101.105(3)
_cell_volume                     5304.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11684
_cell_measurement_theta_min      2.9595
_cell_measurement_theta_max      29.0846

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2548
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_T_max  0.7842
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            42807
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18639
_reflns_number_gt                13945
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
delu 0.02 c67 c68 c13 c14 c22 c23 n6 c67
dfix 1.50 0.01 c67 c68 c13 c14 c41 c42
isor 0.01 f3 f10 f11 c3 c9 c23 c68
omit     2   1   1
omit     1  -2   2

 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. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 376 45 ' '
2 0.071 0.649 0.225 11 0 ' '
3 0.334 0.563 0.293 14 1 ' '
4 0.427 0.127 0.928 14 1 ' '
5 0.573 0.872 0.072 14 1 ' '
6 0.666 0.437 0.707 14 1 ' '
7 0.928 0.350 0.775 11 0 ' '

_platon_squeeze_details          ?


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0521P)²+0.7893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18639
_refine_ls_number_parameters     1358
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.151
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 1.0282(3) 0.4663(3) 0.2665(3) 0.0554(13) Uani 1 1 d . . .
C4 C 0.9405(3) 0.4447(2) 0.3647(2) 0.0424(11) Uani 1 1 d . . .
C5 C 0.9337(3) 0.4210(3) 0.4391(2) 0.0466(12) Uani 1 1 d . . .
C6 C 0.8590(3) 0.4128(3) 0.4751(2) 0.0508(13) Uani 1 1 d . . .
C7 C 0.7757(3) 0.4223(3) 0.4555(3) 0.0617(14) Uani 1 1 d . . .
H7 H 0.7590 0.4395 0.4099 0.074 Uiso 1 1 calc R . .
C12 C 0.9962(4) 0.4014(3) 0.4885(3) 0.0652(15) Uani 1 1 d . . .
H12 H 1.0517 0.4019 0.4797 0.078 Uiso 1 1 calc R . .
C16 C 0.8637(3) 0.6609(2) 0.1596(3) 0.0446(11) Uani 1 1 d . . .
C17 C 0.8142(3) 0.6878(3) 0.2030(3) 0.0500(12) Uani 1 1 d . . .
H17 H 0.8093 0.7375 0.1996 0.060 Uiso 1 1 calc R . .
C18 C 0.7696(3) 0.6444(3) 0.2530(2) 0.0440(12) Uani 1 1 d . . .
C19 C 0.7079(3) 0.6746(3) 0.2882(2) 0.0481(12) Uani 1 1 d . . .
C20 C 0.6432(3) 0.6333(3) 0.3261(3) 0.0588(14) Uani 1 1 d . . .
C26 C 0.6903(4) 0.7455(3) 0.2834(3) 0.0620(15) Uani 1 1 d . . .
H26 H 0.7227 0.7844 0.2615 0.074 Uiso 1 1 calc R . .
C29 C 0.5770(3) 0.3501(3) 0.2707(3) 0.0603(16) Uani 1 1 d . . .
C30 C 0.6321(3) 0.3994(2) 0.2226(2) 0.0408(11) Uani 1 1 d . . .
C31 C 0.5950(3) 0.4102(3) 0.1543(2) 0.0484(12) Uani 1 1 d . . .
H31 H 0.5377 0.3891 0.1409 0.058 Uiso 1 1 calc R . .
C32 C 0.6393(3) 0.4523(2) 0.1020(2) 0.0368(10) Uani 1 1 d . . .
C33 C 0.5975(3) 0.4530(2) 0.0271(2) 0.0371(10) Uani 1 1 d . . .
C34 C 0.6297(3) 0.4920(3) -0.0334(2) 0.0437(11) Uani 1 1 d . . .
C35 C 0.7014(3) 0.5446(3) -0.0419(3) 0.0609(14) Uani 1 1 d . . .
H35 H 0.7418 0.5629 -0.0018 0.073 Uiso 1 1 calc R . .
C39 C 0.5703(3) 0.4655(3) -0.0956(3) 0.0497(12) Uani 1 1 d . . .
C40 C 0.5212(3) 0.4073(2) -0.0017(2) 0.0449(12) Uani 1 1 d . . .
H40 H 0.4858 0.3762 0.0255 0.054 Uiso 1 1 calc R . .
C43 C 0.8093(3) 0.3001(3) 0.2514(3) 0.0538(13) Uani 1 1 d . . .
H43 H 0.8011 0.3215 0.2953 0.065 Uiso 1 1 calc R . .
C44 C 0.8010(4) 0.2227(3) 0.2453(3) 0.0642(15) Uani 1 1 d . . .
H44 H 0.7880 0.1935 0.2845 0.077 Uiso 1 1 calc R . .
C45 C 0.8121(4) 0.1904(3) 0.1809(4) 0.0671(16) Uani 1 1 d . . .
H45 H 0.8062 0.1389 0.1756 0.080 Uiso 1 1 calc R . .
C46 C 0.8324(3) 0.2355(3) 0.1231(3) 0.0531(13) Uani 1 1 d . . .
C47 C 0.8455(4) 0.2063(3) 0.0536(3) 0.0642(16) Uani 1 1 d . . .
H47 H 0.8391 0.1550 0.0458 0.077 Uiso 1 1 calc R . .
C49 C 0.8757(3) 0.3302(3) 0.0090(3) 0.0487(12) Uani 1 1 d . . .
C50 C 0.8963(3) 0.3797(3) -0.0463(3) 0.0609(15) Uani 1 1 d . . .
H50 H 0.9070 0.3618 -0.0909 0.073 Uiso 1 1 calc R . .
C51 C 0.9003(3) 0.4539(3) -0.0338(3) 0.0583(14) Uani 1 1 d . . .
H51 H 0.9137 0.4872 -0.0698 0.070 Uiso 1 1 calc R . .
C52 C 0.8842(3) 0.4793(3) 0.0331(2) 0.0474(12) Uani 1 1 d . . .
H52 H 0.8871 0.5302 0.0406 0.057 Uiso 1 1 calc R . .
C53 C 0.8609(3) 0.3613(2) 0.0753(2) 0.0386(10) Uani 1 1 d . . .
C54 C 0.8401(3) 0.3131(2) 0.1334(3) 0.0402(11) Uani 1 1 d . . .
Dy1 Dy 0.830412(13) 0.484924(10) 0.208064(10) 0.03466(7) Uani 1 1 d . . .
N1 N 0.9662(4) 0.3813(3) 0.5518(2) 0.0741(15) Uani 1 1 d . . .
N2 N 0.6208(3) 0.7517(3) 0.3141(3) 0.0790(16) Uani 1 1 d . . .
N3 N 0.5053(3) 0.4139(2) -0.0747(2) 0.0504(10) Uani 1 1 d . . .
N4 N 0.8284(2) 0.34457(19) 0.1979(2) 0.0422(9) Uani 1 1 d . . .
N5 N 0.8649(2) 0.43515(19) 0.08691(18) 0.0372(8) Uani 1 1 d . . .
O1 O 0.9773(2) 0.49026(18) 0.21960(16) 0.0515(8) Uani 1 1 d . . .
O2 O 0.87707(19) 0.46389(17) 0.32885(15) 0.0443(8) Uani 1 1 d . . .
O3 O 0.8813(2) 0.59577(16) 0.15610(17) 0.0501(8) Uani 1 1 d . . .
O4 O 0.7800(2) 0.57952(17) 0.26703(16) 0.0456(8) Uani 1 1 d . . .
O5 O 0.70816(19) 0.42202(17) 0.25208(16) 0.0457(8) Uani 1 1 d . . .
O6 O 0.71539(18) 0.48799(16) 0.11710(15) 0.0422(7) Uani 1 1 d . . .
C1 C 1.1121(5) 0.4632(6) 0.2387(4) 0.096(2) Uani 1 1 d . . .
C3 C 1.0167(3) 0.4443(3) 0.3354(3) 0.0668(16) Uani 1 1 d U . .
H3 H 1.0610 0.4283 0.3641 0.080 Uiso 1 1 calc R . .
C8 C 0.7182(4) 0.4059(4) 0.5046(4) 0.089(2) Uani 1 1 d . . .
H8 H 0.6620 0.4106 0.4914 0.106 Uiso 1 1 calc R . .
C9 C 0.7441(5) 0.3821(4) 0.5744(4) 0.108(2) Uani 1 1 d U . .
H9 H 0.7045 0.3716 0.6068 0.130 Uiso 1 1 calc R . .
C10 C 0.8255(5) 0.3741(4) 0.5955(3) 0.094(2) Uani 1 1 d . . .
H10 H 0.8425 0.3592 0.6421 0.113 Uiso 1 1 calc R . .
C11 C 0.8821(4) 0.3888(3) 0.5456(3) 0.0634(15) Uani 1 1 d . . .
C13 C 1.0142(5) 0.3545(4) 0.6158(3) 0.109(3) Uani 1 1 d DU . .
H13A H 1.0556 0.3964 0.6397 0.131 Uiso 1 1 calc R . .
H13B H 0.9749 0.3370 0.6500 0.131 Uiso 1 1 calc R . .
C14 C 1.0581(5) 0.2959(5) 0.6011(4) 0.126(3) Uani 1 1 d DU . .
H14A H 1.0204 0.2578 0.5696 0.189 Uiso 1 1 calc R . .
H14B H 1.0767 0.2749 0.6462 0.189 Uiso 1 1 calc R . .
H14C H 1.1067 0.3158 0.5777 0.189 Uiso 1 1 calc R . .
C15 C 0.9046(5) 0.7105(3) 0.1030(4) 0.0740(18) Uani 1 1 d . . .
C21 C 0.6225(4) 0.5607(4) 0.3471(3) 0.0728(16) Uani 1 1 d . . .
H21 H 0.6562 0.5266 0.3380 0.087 Uiso 1 1 calc R . .
C22 C 0.5506(5) 0.5387(4) 0.3820(4) 0.095(2) Uani 1 1 d U . .
H22 H 0.5374 0.4899 0.3965 0.114 Uiso 1 1 calc R . .
C23 C 0.4995(6) 0.5872(6) 0.3952(5) 0.126(3) Uani 1 1 d U . .
H23 H 0.4519 0.5710 0.4182 0.151 Uiso 1 1 calc R . .
C24 C 0.5177(5) 0.6612(5) 0.3746(4) 0.115(3) Uani 1 1 d . . .
H24 H 0.4829 0.6945 0.3835 0.138 Uiso 1 1 calc R . .
C25 C 0.5897(4) 0.6835(4) 0.3404(3) 0.0776(19) Uani 1 1 d . . .
C27 C 0.5792(5) 0.8166(4) 0.3113(4) 0.104(3) Uani 1 1 d . . .
H27A H 0.6222 0.8619 0.3123 0.125 Uiso 1 1 calc R . .
H27B H 0.5506 0.8186 0.3540 0.125 Uiso 1 1 calc R . .
C28 C 0.5158(5) 0.8128(4) 0.2438(5) 0.149(4) Uani 1 1 d . . .
H28A H 0.5453 0.8224 0.2021 0.223 Uiso 1 1 calc R . .
H28B H 0.4814 0.8496 0.2483 0.223 Uiso 1 1 calc R . .
H28C H 0.4801 0.7641 0.2376 0.223 Uiso 1 1 calc R . .
C36 C 0.7122(4) 0.5697(4) -0.1109(3) 0.0780(18) Uani 1 1 d . . .
H36 H 0.7598 0.6056 -0.1168 0.094 Uiso 1 1 calc R . .
C37 C 0.6536(5) 0.5423(4) -0.1708(4) 0.088(2) Uani 1 1 d . . .
H37 H 0.6635 0.5593 -0.2166 0.105 Uiso 1 1 calc R . .
C38 C 0.5813(4) 0.4908(4) -0.1654(3) 0.0699(17) Uani 1 1 d . . .
H38 H 0.5414 0.4735 -0.2060 0.084 Uiso 1 1 calc R . .
C41 C 0.4310(4) 0.3721(3) -0.1236(3) 0.0721(18) Uani 1 1 d D . .
H41A H 0.3892 0.4037 -0.1331 0.087 Uiso 1 1 calc R . .
H41B H 0.4490 0.3608 -0.1699 0.087 Uiso 1 1 calc R . .
C42 C 0.3908(5) 0.3028(4) -0.0944(4) 0.127(3) Uani 1 1 d D . .
H42A H 0.4317 0.2712 -0.0847 0.191 Uiso 1 1 calc R . .
H42B H 0.3440 0.2779 -0.1293 0.191 Uiso 1 1 calc R . .
H42C H 0.3701 0.3137 -0.0498 0.191 Uiso 1 1 calc R . .
C48 C 0.8667(4) 0.2512(3) 0.0002(3) 0.0651(16) Uani 1 1 d . . .
H48 H 0.8758 0.2306 -0.0438 0.078 Uiso 1 1 calc R . .
C55 C 0.3661(4) 1.2067(3) 0.0896(3) 0.0664(16) Uani 1 1 d . . .
C56 C 0.3419(3) 1.1570(3) 0.1501(3) 0.0464(12) Uani 1 1 d . . .
C57 C 0.3206(3) 1.1884(3) 0.2100(3) 0.0557(14) Uani 1 1 d . . .
H57 H 0.3220 1.2395 0.2118 0.067 Uiso 1 1 calc R . .
C58 C 0.2961(3) 1.1467(3) 0.2699(3) 0.0487(12) Uani 1 1 d . . .
C59 C 0.2760(3) 1.1828(3) 0.3349(3) 0.0549(13) Uani 1 1 d . . .
C60 C 0.2619(3) 1.1488(3) 0.4032(3) 0.0600(14) Uani 1 1 d . . .
C61 C 0.2582(4) 1.0769(3) 0.4292(3) 0.0701(16) Uani 1 1 d . . .
H61 H 0.2643 1.0380 0.3985 0.084 Uiso 1 1 calc R . .
C62 C 0.2457(5) 1.0645(4) 0.4997(3) 0.093(2) Uani 1 1 d . . .
H62 H 0.2433 1.0169 0.5173 0.112 Uiso 1 1 calc R . .
C63 C 0.2361(5) 1.1243(5) 0.5465(4) 0.101(2) Uani 1 1 d . . .
H63 H 0.2269 1.1149 0.5943 0.121 Uiso 1 1 calc R . .
C64 C 0.2402(5) 1.1945(4) 0.5228(4) 0.096(2) Uani 1 1 d . . .
H64 H 0.2344 1.2334 0.5538 0.116 Uiso 1 1 calc R . .
C65 C 0.2531(4) 1.2065(4) 0.4510(3) 0.0762(18) Uani 1 1 d . . .
C66 C 0.2731(4) 1.2580(3) 0.3453(3) 0.0795(19) Uani 1 1 d . . .
H66 H 0.2788 1.2933 0.3098 0.095 Uiso 1 1 calc R . .
C67 C 0.2475(8) 1.3465(5) 0.4474(5) 0.156(4) Uani 1 1 d DU . .
H67A H 0.1964 1.3606 0.4228 0.188 Uiso 1 1 calc R . .
H67B H 0.2431 1.3428 0.4991 0.188 Uiso 1 1 calc R . .
C68 C 0.3231(8) 1.4001(6) 0.4359(7) 0.221(6) Uani 1 1 d DU . .
H68A H 0.3729 1.3835 0.4583 0.331 Uiso 1 1 calc R . .
H68B H 0.3211 1.4478 0.4573 0.331 Uiso 1 1 calc R . .
H68C H 0.3250 1.4042 0.3844 0.331 Uiso 1 1 calc R . .
C69 C 0.0565(4) 0.8733(4) 0.2733(4) 0.082(2) Uani 1 1 d . . .
C70 C 0.1137(3) 0.9084(2) 0.2186(3) 0.0456(12) Uani 1 1 d . . .
C71 C 0.0759(3) 0.9128(3) 0.1487(3) 0.0486(12) Uani 1 1 d . . .
H71 H 0.0176 0.8948 0.1370 0.058 Uiso 1 1 calc R . .
C72 C 0.1230(3) 0.9441(2) 0.0932(2) 0.0398(11) Uani 1 1 d . . .
C73 C 0.0807(3) 0.9427(2) 0.0181(2) 0.0396(10) Uani 1 1 d . . .
C74 C 0.1173(3) 0.9775(2) -0.0427(2) 0.0426(11) Uani 1 1 d . . .
C75 C 0.1927(3) 1.0258(3) -0.0504(3) 0.0586(14) Uani 1 1 d . . .
H75 H 0.2326 1.0432 -0.0097 0.070 Uiso 1 1 calc R . .
C76 C 0.2078(4) 1.0478(4) -0.1192(4) 0.0818(19) Uani 1 1 d . . .
H76 H 0.2583 1.0801 -0.1249 0.098 Uiso 1 1 calc R . .
C77 C 0.1473(5) 1.0218(4) -0.1811(3) 0.086(2) Uani 1 1 d . . .
H77 H 0.1592 1.0362 -0.2273 0.103 Uiso 1 1 calc R . .
C78 C 0.0722(4) 0.9760(3) -0.1743(3) 0.0701(17) Uani 1 1 d . . .
H78 H 0.0319 0.9600 -0.2151 0.084 Uiso 1 1 calc R . .
C79 C 0.0570(3) 0.9538(3) -0.1056(3) 0.0521(13) Uani 1 1 d . . .
C80 C 0.0017(3) 0.9019(2) -0.0110(3) 0.0486(12) Uani 1 1 d . . .
H80 H -0.0366 0.8739 0.0161 0.058 Uiso 1 1 calc R . .
C81 C -0.0894(4) 0.8695(3) -0.1308(3) 0.0751(18) Uani 1 1 d . . .
H81A H -0.0994 0.8980 -0.1737 0.090 Uiso 1 1 calc R . .
H81B H -0.1380 0.8663 -0.1045 0.090 Uiso 1 1 calc R . .
C82 C -0.0817(5) 0.7930(4) -0.1541(5) 0.152(4) Uani 1 1 d . . .
H82A H -0.0335 0.7959 -0.1799 0.228 Uiso 1 1 calc R . .
H82B H -0.1325 0.7697 -0.1855 0.228 Uiso 1 1 calc R . .
H82C H -0.0742 0.7640 -0.1118 0.228 Uiso 1 1 calc R . .
C83 C 0.6075(4) 1.0431(4) 0.2641(3) 0.080(2) Uani 1 1 d . . .
C84 C 0.5170(3) 1.0103(3) 0.2782(3) 0.0475(12) Uani 1 1 d . . .
C85 C 0.5049(3) 0.9857(3) 0.3458(2) 0.0480(12) Uani 1 1 d . . .
H85 H 0.5513 0.9934 0.3827 0.058 Uiso 1 1 calc R . .
C86 C 0.4245(3) 0.9487(2) 0.3622(2) 0.0393(10) Uani 1 1 d . . .
C87 C 0.4167(3) 0.9112(2) 0.4302(2) 0.0415(11) Uani 1 1 d . . .
C88 C 0.3400(3) 0.8749(2) 0.4560(2) 0.0445(11) Uani 1 1 d . . .
C89 C 0.2539(3) 0.8691(3) 0.4317(3) 0.0528(13) Uani 1 1 d . . .
H89 H 0.2359 0.8916 0.3893 0.063 Uiso 1 1 calc R . .
C90 C 0.1951(4) 0.8294(3) 0.4716(3) 0.0679(16) Uani 1 1 d . . .
H90 H 0.1372 0.8256 0.4560 0.081 Uiso 1 1 calc R . .
C91 C 0.2213(4) 0.7947(3) 0.5354(3) 0.0706(16) Uani 1 1 d . . .
H91 H 0.1804 0.7676 0.5608 0.085 Uiso 1 1 calc R . .
C92 C 0.3059(4) 0.7999(3) 0.5611(3) 0.0645(15) Uani 1 1 d . . .
H92 H 0.3237 0.7769 0.6032 0.077 Uiso 1 1 calc R . .
C93 C 0.3640(3) 0.8417(3) 0.5207(3) 0.0501(12) Uani 1 1 d . . .
C94 C 0.4833(3) 0.8981(3) 0.4805(2) 0.0485(12) Uani 1 1 d . . .
H94 H 0.5409 0.9147 0.4775 0.058 Uiso 1 1 calc R . .
C95 C 0.5036(4) 0.8249(3) 0.5924(3) 0.0666(16) Uani 1 1 d . . .
H95A H 0.4750 0.8193 0.6355 0.080 Uiso 1 1 calc R . .
H95B H 0.5582 0.8584 0.6055 0.080 Uiso 1 1 calc R . .
C96 C 0.5180(4) 0.7495(3) 0.5673(3) 0.0823(19) Uani 1 1 d . . .
H96A H 0.4641 0.7176 0.5502 0.123 Uiso 1 1 calc R . .
H96B H 0.5467 0.7273 0.6074 0.123 Uiso 1 1 calc R . .
H96C H 0.5523 0.7557 0.5284 0.123 Uiso 1 1 calc R . .
C97 C 0.3850(3) 0.9777(3) 0.0297(3) 0.0520(12) Uani 1 1 d . . .
H97 H 0.3903 1.0288 0.0384 0.062 Uiso 1 1 calc R . .
C98 C 0.4031(3) 0.9525(3) -0.0373(3) 0.0592(14) Uani 1 1 d . . .
H98 H 0.4192 0.9861 -0.0724 0.071 Uiso 1 1 calc R . .
C99 C 0.3968(3) 0.8776(3) -0.0504(3) 0.0593(14) Uani 1 1 d . . .
H99 H 0.4089 0.8599 -0.0945 0.071 Uiso 1 1 calc R . .
C100 C 0.3721(3) 0.8277(3) 0.0028(3) 0.0490(12) Uani 1 1 d . . .
C101 C 0.3643(3) 0.7489(3) -0.0067(3) 0.0596(14) Uani 1 1 d . . .
H101 H 0.3770 0.7293 -0.0497 0.072 Uiso 1 1 calc R . .
C102 C 0.3391(3) 0.7025(3) 0.0450(3) 0.0598(15) Uani 1 1 d . . .
H102 H 0.3349 0.6514 0.0372 0.072 Uiso 1 1 calc R . .
C103 C 0.3186(3) 0.7302(3) 0.1116(3) 0.0501(12) Uani 1 1 d . . .
C104 C 0.2914(4) 0.6847(3) 0.1673(3) 0.0628(15) Uani 1 1 d . . .
H104 H 0.2862 0.6333 0.1620 0.075 Uiso 1 1 calc R . .
C105 C 0.2726(4) 0.7149(3) 0.2287(3) 0.0712(17) Uani 1 1 d . . .
H105 H 0.2551 0.6847 0.2660 0.085 Uiso 1 1 calc R . .
C106 C 0.2798(3) 0.7931(3) 0.2358(3) 0.0584(14) Uani 1 1 d . . .
H106 H 0.2656 0.8135 0.2778 0.070 Uiso 1 1 calc R . .
C107 C 0.3259(3) 0.8084(2) 0.1232(2) 0.0395(10) Uani 1 1 d . . .
C108 C 0.3543(3) 0.8575(2) 0.0682(2) 0.0393(10) Uani 1 1 d . . .
Dy2 Dy 0.314814(14) 0.980746(10) 0.199684(10) 0.03830(8) Uani 1 1 d . . .
F1 F 1.0991(3) 0.4184(3) 0.1788(3) 0.1284(16) Uani 1 1 d . . .
F2 F 1.1509(2) 0.5280(3) 0.2198(2) 0.1263(17) Uani 1 1 d . . .
F3 F 1.1679(3) 0.4379(4) 0.2865(3) 0.175(2) Uani 1 1 d U . .
F4 F 0.9895(3) 0.7300(2) 0.1224(3) 0.1208(16) Uani 1 1 d . . .
F5 F 0.8791(3) 0.77615(19) 0.0977(2) 0.1037(13) Uani 1 1 d . . .
F6 F 0.8955(4) 0.6790(2) 0.0391(2) 0.145(2) Uani 1 1 d . . .
F7 F 0.5898(4) 0.2821(3) 0.2686(3) 0.166(2) Uani 1 1 d . . .
F8 F 0.5965(3) 0.3690(3) 0.3390(2) 0.142(2) Uani 1 1 d . . .
F9 F 0.4967(2) 0.3443(3) 0.2544(2) 0.134(2) Uani 1 1 d . . .
F10 F 0.3166(4) 1.1902(3) 0.0303(3) 0.203(3) Uani 1 1 d U . .
F11 F 0.4371(4) 1.2027(4) 0.0700(4) 0.209(3) Uani 1 1 d U . .
F12 F 0.3740(4) 1.2769(2) 0.1001(2) 0.141(2) Uani 1 1 d . . .
F13 F 0.0664(3) 0.9156(3) 0.3330(2) 0.145(2) Uani 1 1 d . . .
F14 F 0.0800(3) 0.8115(3) 0.2977(3) 0.135(2) Uani 1 1 d . . .
F15 F -0.0258(2) 0.8552(3) 0.2495(2) 0.1128(15) Uani 1 1 d . . .
F16 F 0.6124(3) 1.1129(3) 0.2414(3) 0.1420(19) Uani 1 1 d . . .
F17 F 0.6657(2) 1.0483(3) 0.3220(2) 0.1244(16) Uani 1 1 d . . .
F18 F 0.6314(3) 1.0081(3) 0.2127(2) 0.1319(19) Uani 1 1 d . . .
N6 N 0.2607(4) 1.2718(3) 0.4140(3) 0.0920(18) Uani 1 1 d U . .
N7 N -0.0123(3) 0.9082(2) -0.0839(2) 0.0566(11) Uani 1 1 d . . .
N8 N 0.4518(3) 0.8574(2) 0.5347(2) 0.0557(11) Uani 1 1 d . . .
N9 N 0.3608(2) 0.9325(2) 0.08128(19) 0.0413(9) Uani 1 1 d . . .
N10 N 0.3059(3) 0.83836(19) 0.1847(2) 0.0440(9) Uani 1 1 d . . .
O7 O 0.3452(2) 1.08980(16) 0.13634(17) 0.0541(9) Uani 1 1 d . . .
O8 O 0.2933(2) 1.07758(17) 0.27152(17) 0.0542(9) Uani 1 1 d . . .
O9 O 0.20098(19) 0.97358(17) 0.10613(16) 0.0473(8) Uani 1 1 d . . .
O10 O 0.1902(2) 0.92786(18) 0.24639(16) 0.0503(8) Uani 1 1 d . . .
O11 O 0.4633(2) 1.00790(18) 0.22084(17) 0.0563(9) Uani 1 1 d . . .
O12 O 0.35719(19) 0.94554(17) 0.31749(16) 0.0481(8) 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
C2 O1 1.257(5) . ?
C2 C3 1.369(7) . ?
C2 C1 1.522(8) . ?
C4 O2 1.258(5) . ?
C4 C3 1.409(7) . ?
C4 C5 1.461(6) . ?
C5 C12 1.374(6) . ?
C5 C6 1.439(7) . ?
C6 C7 1.390(7) . ?
C6 C11 1.409(6) . ?
C7 C8 1.379(7) . ?
C7 H7 0.9300 . ?
C12 N1 1.355(7) . ?
C12 H12 0.9300 . ?
C16 O3 1.278(5) . ?
C16 C17 1.353(7) . ?
C16 C15 1.530(7) . ?
C17 C18 1.410(7) . ?
C17 H17 0.9300 . ?
C18 O4 1.256(5) . ?
C18 C19 1.448(6) . ?
C19 C26 1.381(6) . ?
C19 C20 1.438(7) . ?
C20 C21 1.381(7) . ?
C20 C25 1.420(7) . ?
C26 N2 1.347(7) . ?
C26 H26 0.9300 . ?
C29 F9 1.275(6) . ?
C29 F8 1.284(6) . ?
C29 F7 1.299(7) . ?
C29 C30 1.524(6) . ?
C30 O5 1.263(5) . ?
C30 C31 1.359(6) . ?
C31 C32 1.428(6) . ?
C31 H31 0.9300 . ?
C32 O6 1.269(5) . ?
C32 C33 1.459(6) . ?
C33 C40 1.382(6) . ?
C33 C34 1.439(6) . ?
C34 C35 1.385(7) . ?
C34 C39 1.407(6) . ?
C35 C36 1.386(7) . ?
C35 H35 0.9300 . ?
C39 N3 1.373(6) . ?
C39 C38 1.400(7) . ?
C40 N3 1.351(5) . ?
C40 H40 0.9300 . ?
C43 N4 1.323(6) . ?
C43 C44 1.398(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.367(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.396(7) . ?
C45 H45 0.9300 . ?
C46 C54 1.408(6) . ?
C46 C47 1.438(7) . ?
C47 C48 1.335(8) . ?
C47 H47 0.9300 . ?
C49 C53 1.409(6) . ?
C49 C50 1.409(7) . ?
C49 C48 1.428(7) . ?
C50 C51 1.358(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.388(7) . ?
C51 H51 0.9300 . ?
C52 N5 1.325(5) . ?
C52 H52 0.9300 . ?
C53 N5 1.351(5) . ?
C53 C54 1.436(6) . ?
C54 N4 1.364(6) . ?
Dy1 O3 2.313(3) . ?
Dy1 O2 2.323(3) . ?
Dy1 O1 2.338(3) . ?
Dy1 O5 2.339(3) . ?
Dy1 O6 2.344(3) . ?
Dy1 O4 2.356(3) . ?
Dy1 N4 2.563(3) . ?
Dy1 N5 2.569(3) . ?
N1 C11 1.381(7) . ?
N1 C13 1.473(7) . ?
N2 C25 1.375(8) . ?
N2 C27 1.470(7) . ?
N3 C41 1.474(6) . ?
C1 F2 1.306(9) . ?
C1 F3 1.331(7) . ?
C1 F1 1.334(8) . ?
C3 H3 0.9300 . ?
C8 C9 1.406(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.357(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(8) . ?
C10 H10 0.9300 . ?
C13 C14 1.435(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 F6 1.282(7) . ?
C15 F5 1.345(7) . ?
C15 F4 1.346(7) . ?
C21 C22 1.399(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.400(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(9) . ?
C24 H24 0.9300 . ?
C27 C28 1.497(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C36 C37 1.375(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.368(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C41 C42 1.457(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C48 H48 0.9300 . ?
C55 F10 1.263(7) . ?
C55 F11 1.263(7) . ?
C55 F12 1.273(6) . ?
C55 C56 1.498(7) . ?
C56 O7 1.262(5) . ?
C56 C57 1.352(7) . ?
C57 C58 1.413(7) . ?
C57 H57 0.9300 . ?
C58 O8 1.257(5) . ?
C58 C59 1.463(7) . ?
C59 C66 1.395(7) . ?
C59 C60 1.445(7) . ?
C60 C61 1.401(7) . ?
C60 C65 1.404(7) . ?
C61 C62 1.361(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.425(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.358(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.385(9) . ?
C64 H64 0.9300 . ?
C65 N6 1.381(8) . ?
C66 N6 1.339(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.453(8) . ?
C67 N6 1.551(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 F13 1.310(8) . ?
C69 F15 1.319(6) . ?
C69 F14 1.328(8) . ?
C69 C70 1.526(7) . ?
C70 O10 1.254(5) . ?
C70 C71 1.366(6) . ?
C71 C72 1.421(6) . ?
C71 H71 0.9300 . ?
C72 O9 1.260(5) . ?
C72 C73 1.460(6) . ?
C73 C80 1.382(6) . ?
C73 C74 1.440(6) . ?
C74 C75 1.386(7) . ?
C74 C79 1.417(6) . ?
C75 C76 1.380(7) . ?
C75 H75 0.9300 . ?
C76 C77 1.411(9) . ?
C76 H76 0.9300 . ?
C77 C78 1.357(8) . ?
C77 H77 0.9300 . ?
C78 C79 1.380(7) . ?
C78 H78 0.9300 . ?
C79 N7 1.372(7) . ?
C80 N7 1.348(6) . ?
C80 H80 0.9300 . ?
C81 N7 1.468(6) . ?
C81 C82 1.489(8) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 F18 1.276(8) . ?
C83 F17 1.316(6) . ?
C83 F16 1.342(7) . ?
C83 C84 1.529(7) . ?
C84 O11 1.272(5) . ?
C84 C85 1.362(6) . ?
C85 C86 1.418(6) . ?
C85 H85 0.9300 . ?
C86 O12 1.266(5) . ?
C86 C87 1.452(6) . ?
C87 C94 1.386(6) . ?
C87 C88 1.433(6) . ?
C88 C89 1.388(6) . ?
C88 C93 1.394(6) . ?
C89 C90 1.384(7) . ?
C89 H89 0.9300 . ?
C90 C91 1.404(7) . ?
C90 H90 0.9300 . ?
C91 C92 1.370(7) . ?
C91 H91 0.9300 . ?
C92 C93 1.398(7) . ?
C92 H92 0.9300 . ?
C93 N8 1.379(6) . ?
C94 N8 1.356(6) . ?
C94 H94 0.9300 . ?
C95 N8 1.473(6) . ?
C95 C96 1.516(8) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 N9 1.323(6) . ?
C97 C98 1.399(7) . ?
C97 H97 0.9300 . ?
C98 C99 1.368(7) . ?
C98 H98 0.9300 . ?
C99 C100 1.399(7) . ?
C99 H99 0.9300 . ?
C100 C108 1.403(6) . ?
C100 C101 1.426(7) . ?
C101 C102 1.341(7) . ?
C101 H101 0.9300 . ?
C102 C103 1.427(7) . ?
C102 H102 0.9300 . ?
C103 C104 1.400(7) . ?
C103 C107 1.422(6) . ?
C104 C105 1.348(7) . ?
C104 H104 0.9300 . ?
C105 C106 1.415(7) . ?
C105 H105 0.9300 . ?
C106 N10 1.325(6) . ?
C106 H106 0.9300 . ?
C107 N10 1.356(6) . ?
C107 C108 1.431(6) . ?
C108 N9 1.369(5) . ?
Dy2 O8 2.300(3) . ?
Dy2 O11 2.332(3) . ?
Dy2 O9 2.333(3) . ?
Dy2 O12 2.335(3) . ?
Dy2 O7 2.335(3) . ?
Dy2 O10 2.340(3) . ?
Dy2 N10 2.587(3) . ?
Dy2 N9 2.594(4) . ?

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 C2 C3 128.7(5) . . ?
O1 C2 C1 111.9(5) . . ?
C3 C2 C1 119.4(5) . . ?
O2 C4 C3 122.4(4) . . ?
O2 C4 C5 118.1(4) . . ?
C3 C4 C5 119.5(4) . . ?
C12 C5 C6 106.1(4) . . ?
C12 C5 C4 127.5(5) . . ?
C6 C5 C4 126.4(4) . . ?
C7 C6 C11 118.4(5) . . ?
C7 C6 C5 135.1(5) . . ?
C11 C6 C5 106.5(5) . . ?
C8 C7 C6 119.2(5) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N1 C12 C5 110.9(5) . . ?
N1 C12 H12 124.6 . . ?
C5 C12 H12 124.6 . . ?
O3 C16 C17 129.2(5) . . ?
O3 C16 C15 111.0(5) . . ?
C17 C16 C15 119.8(5) . . ?
C16 C17 C18 123.4(4) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
O4 C18 C17 122.5(4) . . ?
O4 C18 C19 118.5(5) . . ?
C17 C18 C19 119.0(4) . . ?
C26 C19 C20 105.5(5) . . ?
C26 C19 C18 127.6(5) . . ?
C20 C19 C18 126.3(5) . . ?
C21 C20 C25 118.5(6) . . ?
C21 C20 C19 135.5(5) . . ?
C25 C20 C19 105.9(6) . . ?
N2 C26 C19 112.0(6) . . ?
N2 C26 H26 124.0 . . ?
C19 C26 H26 124.0 . . ?
F9 C29 F8 107.6(6) . . ?
F9 C29 F7 105.2(5) . . ?
F8 C29 F7 102.2(5) . . ?
F9 C29 C30 116.1(4) . . ?
F8 C29 C30 113.2(4) . . ?
F7 C29 C30 111.3(5) . . ?
O5 C30 C31 129.2(4) . . ?
O5 C30 C29 113.8(4) . . ?
C31 C30 C29 117.0(4) . . ?
C30 C31 C32 123.5(4) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
O6 C32 C31 122.7(4) . . ?
O6 C32 C33 117.6(4) . . ?
C31 C32 C33 119.6(4) . . ?
C40 C33 C34 106.0(4) . . ?
C40 C33 C32 124.9(4) . . ?
C34 C33 C32 128.7(4) . . ?
C35 C34 C39 118.6(5) . . ?
C35 C34 C33 135.2(4) . . ?
C39 C34 C33 106.2(4) . . ?
C34 C35 C36 119.1(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N3 C39 C38 129.1(5) . . ?
N3 C39 C34 108.7(4) . . ?
C38 C39 C34 122.2(5) . . ?
N3 C40 C33 110.7(4) . . ?
N3 C40 H40 124.6 . . ?
C33 C40 H40 124.6 . . ?
N4 C43 C44 123.2(5) . . ?
N4 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C45 C44 C43 119.1(5) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 119.4(5) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C54 118.3(5) . . ?
C45 C46 C47 123.1(5) . . ?
C54 C46 C47 118.6(5) . . ?
C48 C47 C46 121.4(5) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C53 C49 C50 117.3(4) . . ?
C53 C49 C48 119.3(5) . . ?
C50 C49 C48 123.4(5) . . ?
C51 C50 C49 119.2(5) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 119.4(5) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
N5 C52 C51 123.7(5) . . ?
N5 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
N5 C53 C49 122.9(4) . . ?
N5 C53 C54 117.8(4) . . ?
C49 C53 C54 119.3(4) . . ?
N4 C54 C46 121.7(4) . . ?
N4 C54 C53 118.3(4) . . ?
C46 C54 C53 120.0(4) . . ?
O3 Dy1 O2 121.15(11) . . ?
O3 Dy1 O1 76.38(11) . . ?
O2 Dy1 O1 72.19(10) . . ?
O3 Dy1 O5 140.52(11) . . ?
O2 Dy1 O5 75.61(10) . . ?
O1 Dy1 O5 141.18(10) . . ?
O3 Dy1 O6 80.11(11) . . ?
O2 Dy1 O6 147.95(11) . . ?
O1 Dy1 O6 139.51(10) . . ?
O5 Dy1 O6 73.39(10) . . ?
O3 Dy1 O4 72.91(11) . . ?
O2 Dy1 O4 80.43(11) . . ?
O1 Dy1 O4 118.62(11) . . ?
O5 Dy1 O4 75.78(11) . . ?
O6 Dy1 O4 84.32(10) . . ?
O3 Dy1 N4 141.70(12) . . ?
O2 Dy1 N4 79.86(11) . . ?
O1 Dy1 N4 81.58(12) . . ?
O5 Dy1 N4 71.83(12) . . ?
O6 Dy1 N4 97.85(11) . . ?
O4 Dy1 N4 145.32(12) . . ?
O3 Dy1 N5 79.57(11) . . ?
O2 Dy1 N5 131.75(11) . . ?
O1 Dy1 N5 71.96(11) . . ?
O5 Dy1 N5 117.55(11) . . ?
O6 Dy1 N5 71.69(11) . . ?
O4 Dy1 N5 146.15(11) . . ?
N4 Dy1 N5 63.87(11) . . ?
C12 N1 C11 108.5(4) . . ?
C12 N1 C13 126.0(6) . . ?
C11 N1 C13 125.5(5) . . ?
C26 N2 C25 107.7(5) . . ?
C26 N2 C27 125.9(6) . . ?
C25 N2 C27 126.0(6) . . ?
C40 N3 C39 108.5(4) . . ?
C40 N3 C41 125.7(5) . . ?
C39 N3 C41 125.8(4) . . ?
C43 N4 C54 118.3(4) . . ?
C43 N4 Dy1 121.9(3) . . ?
C54 N4 Dy1 119.5(3) . . ?
C52 N5 C53 117.6(4) . . ?
C52 N5 Dy1 122.3(3) . . ?
C53 N5 Dy1 120.1(3) . . ?
C2 O1 Dy1 132.3(3) . . ?
C4 O2 Dy1 137.8(3) . . ?
C16 O3 Dy1 133.0(3) . . ?
C18 O4 Dy1 135.9(3) . . ?
C30 O5 Dy1 133.0(3) . . ?
C32 O6 Dy1 135.8(3) . . ?
F2 C1 F3 106.6(7) . . ?
F2 C1 F1 105.5(6) . . ?
F3 C1 F1 106.4(7) . . ?
F2 C1 C2 113.0(7) . . ?
F3 C1 C2 114.0(6) . . ?
F1 C1 C2 110.7(6) . . ?
C2 C3 C4 122.9(4) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C7 C8 C9 120.4(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 121.5(7) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 117.7(6) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C10 C11 N1 129.3(6) . . ?
C10 C11 C6 122.6(6) . . ?
N1 C11 C6 108.0(5) . . ?
C14 C13 N1 115.8(5) . . ?
C14 C13 H13A 108.3 . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
N1 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F6 C15 F5 109.1(6) . . ?
F6 C15 F4 104.6(6) . . ?
F5 C15 F4 103.8(5) . . ?
F6 C15 C16 114.3(5) . . ?
F5 C15 C16 113.3(5) . . ?
F4 C15 C16 110.8(5) . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 121.4(7) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 120.9(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 117.9(7) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
N2 C25 C24 129.5(7) . . ?
N2 C25 C20 108.9(6) . . ?
C24 C25 C20 121.6(7) . . ?
N2 C27 C28 111.5(5) . . ?
N2 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N2 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C36 C35 121.0(6) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 122.3(6) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C37 C38 C39 116.8(6) . . ?
C37 C38 H38 121.6 . . ?
C39 C38 H38 121.6 . . ?
C42 C41 N3 113.7(4) . . ?
C42 C41 H41A 108.8 . . ?
N3 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
N3 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C48 C49 121.4(5) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
F10 C55 F11 101.4(6) . . ?
F10 C55 F12 105.5(6) . . ?
F11 C55 F12 101.2(6) . . ?
F10 C55 C56 113.4(5) . . ?
F11 C55 C56 114.5(6) . . ?
F12 C55 C56 118.6(5) . . ?
O7 C56 C57 129.4(5) . . ?
O7 C56 C55 112.7(5) . . ?
C57 C56 C55 117.9(5) . . ?
C56 C57 C58 122.6(5) . . ?
C56 C57 H57 118.7 . . ?
C58 C57 H57 118.7 . . ?
O8 C58 C57 122.2(4) . . ?
O8 C58 C59 116.5(5) . . ?
C57 C58 C59 121.2(5) . . ?
C66 C59 C60 106.2(5) . . ?
C66 C59 C58 127.0(5) . . ?
C60 C59 C58 126.6(5) . . ?
C61 C60 C65 118.9(6) . . ?
C61 C60 C59 135.1(5) . . ?
C65 C60 C59 105.9(5) . . ?
C62 C61 C60 119.5(6) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C61 C62 C63 120.1(7) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 121.5(7) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C63 C64 C65 117.9(6) . . ?
C63 C64 H64 121.1 . . ?
C65 C64 H64 121.1 . . ?
N6 C65 C64 129.5(6) . . ?
N6 C65 C60 108.5(6) . . ?
C64 C65 C60 122.1(6) . . ?
N6 C66 C59 109.9(6) . . ?
N6 C66 H66 125.0 . . ?
C59 C66 H66 125.0 . . ?
C68 C67 N6 104.2(9) . . ?
C68 C67 H67A 110.9 . . ?
N6 C67 H67A 110.9 . . ?
C68 C67 H67B 110.9 . . ?
N6 C67 H67B 110.9 . . ?
H67A C67 H67B 108.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
F13 C69 F15 107.7(6) . . ?
F13 C69 F14 102.8(6) . . ?
F15 C69 F14 106.6(6) . . ?
F13 C69 C70 111.7(5) . . ?
F15 C69 C70 116.6(5) . . ?
F14 C69 C70 110.5(6) . . ?
O10 C70 C71 130.1(5) . . ?
O10 C70 C69 112.8(4) . . ?
C71 C70 C69 117.1(5) . . ?
C70 C71 C72 122.0(4) . . ?
C70 C71 H71 119.0 . . ?
C72 C71 H71 119.0 . . ?
O9 C72 C71 122.3(4) . . ?
O9 C72 C73 117.9(4) . . ?
C71 C72 C73 119.8(4) . . ?
C80 C73 C74 105.9(4) . . ?
C80 C73 C72 127.4(4) . . ?
C74 C73 C72 126.4(4) . . ?
C75 C74 C79 118.9(5) . . ?
C75 C74 C73 134.8(4) . . ?
C79 C74 C73 106.3(4) . . ?
C76 C75 C74 119.1(5) . . ?
C76 C75 H75 120.4 . . ?
C74 C75 H75 120.4 . . ?
C75 C76 C77 120.7(6) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
C78 C77 C76 120.9(6) . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C77 C78 C79 118.5(6) . . ?
C77 C78 H78 120.7 . . ?
C79 C78 H78 120.7 . . ?
N7 C79 C78 130.2(5) . . ?
N7 C79 C74 108.0(4) . . ?
C78 C79 C74 121.8(5) . . ?
N7 C80 C73 110.7(5) . . ?
N7 C80 H80 124.6 . . ?
C73 C80 H80 124.6 . . ?
N7 C81 C82 111.6(5) . . ?
N7 C81 H81A 109.3 . . ?
C82 C81 H81A 109.3 . . ?
N7 C81 H81B 109.3 . . ?
C82 C81 H81B 109.3 . . ?
H81A C81 H81B 108.0 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
F18 C83 F17 108.3(6) . . ?
F18 C83 F16 104.4(6) . . ?
F17 C83 F16 105.4(5) . . ?
F18 C83 C84 113.2(5) . . ?
F17 C83 C84 114.4(5) . . ?
F16 C83 C84 110.5(6) . . ?
O11 C84 C85 129.6(5) . . ?
O11 C84 C83 111.6(4) . . ?
C85 C84 C83 118.6(4) . . ?
C84 C85 C86 122.6(4) . . ?
C84 C85 H85 118.7 . . ?
C86 C85 H85 118.7 . . ?
O12 C86 C85 121.4(4) . . ?
O12 C86 C87 117.5(4) . . ?
C85 C86 C87 121.1(4) . . ?
C94 C87 C88 106.1(4) . . ?
C94 C87 C86 126.1(4) . . ?
C88 C87 C86 127.5(4) . . ?
C89 C88 C93 118.6(5) . . ?
C89 C88 C87 134.2(4) . . ?
C93 C88 C87 107.2(4) . . ?
C90 C89 C88 118.9(5) . . ?
C90 C89 H89 120.6 . . ?
C88 C89 H89 120.6 . . ?
C89 C90 C91 121.2(5) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C92 C91 C90 121.3(5) . . ?
C92 C91 H91 119.4 . . ?
C90 C91 H91 119.4 . . ?
C91 C92 C93 116.5(5) . . ?
C91 C92 H92 121.7 . . ?
C93 C92 H92 121.7 . . ?
N8 C93 C88 107.8(4) . . ?
N8 C93 C92 128.7(5) . . ?
C88 C93 C92 123.5(5) . . ?
N8 C94 C87 109.5(4) . . ?
N8 C94 H94 125.2 . . ?
C87 C94 H94 125.2 . . ?
N8 C95 C96 111.3(5) . . ?
N8 C95 H95A 109.4 . . ?
C96 C95 H95A 109.4 . . ?
N8 C95 H95B 109.4 . . ?
C96 C95 H95B 109.4 . . ?
H95A C95 H95B 108.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N9 C97 C98 123.2(5) . . ?
N9 C97 H97 118.4 . . ?
C98 C97 H97 118.4 . . ?
C99 C98 C97 119.0(5) . . ?
C99 C98 H98 120.5 . . ?
C97 C98 H98 120.5 . . ?
C98 C99 C100 119.8(5) . . ?
C98 C99 H99 120.1 . . ?
C100 C99 H99 120.1 . . ?
C99 C100 C108 117.5(5) . . ?
C99 C100 C101 123.1(5) . . ?
C108 C100 C101 119.4(5) . . ?
C102 C101 C100 121.6(5) . . ?
C102 C101 H101 119.2 . . ?
C100 C101 H101 119.2 . . ?
C101 C102 C103 121.0(5) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C104 C103 C107 117.2(5) . . ?
C104 C103 C102 123.7(5) . . ?
C107 C103 C102 119.0(5) . . ?
C105 C104 C103 120.4(5) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C104 C105 C106 119.1(5) . . ?
C104 C105 H105 120.4 . . ?
C106 C105 H105 120.4 . . ?
N10 C106 C105 122.5(5) . . ?
N10 C106 H106 118.8 . . ?
C105 C106 H106 118.8 . . ?
N10 C107 C103 122.0(4) . . ?
N10 C107 C108 118.5(4) . . ?
C103 C107 C108 119.5(4) . . ?
N9 C108 C100 122.6(4) . . ?
N9 C108 C107 117.9(4) . . ?
C100 C108 C107 119.5(4) . . ?
O8 Dy2 O11 96.97(12) . . ?
O8 Dy2 O9 100.36(12) . . ?
O11 Dy2 O9 141.40(11) . . ?
O8 Dy2 O12 77.53(11) . . ?
O11 Dy2 O12 72.25(11) . . ?
O9 Dy2 O12 145.27(11) . . ?
O8 Dy2 O7 72.44(11) . . ?
O11 Dy2 O7 78.51(12) . . ?
O9 Dy2 O7 74.36(11) . . ?
O12 Dy2 O7 134.66(11) . . ?
O8 Dy2 O10 77.72(12) . . ?
O11 Dy2 O10 145.60(11) . . ?
O9 Dy2 O10 72.30(11) . . ?
O12 Dy2 O10 73.43(11) . . ?
O7 Dy2 O10 129.65(12) . . ?
O8 Dy2 N10 146.56(12) . . ?
O11 Dy2 N10 93.90(12) . . ?
O9 Dy2 N10 90.28(11) . . ?
O12 Dy2 N10 75.89(11) . . ?
O7 Dy2 N10 140.91(11) . . ?
O10 Dy2 N10 75.53(12) . . ?
O8 Dy2 N9 150.14(12) . . ?
O11 Dy2 N9 75.54(11) . . ?
O9 Dy2 N9 72.28(11) . . ?
O12 Dy2 N9 125.15(11) . . ?
O7 Dy2 N9 77.73(11) . . ?
O10 Dy2 N9 124.42(11) . . ?
N10 Dy2 N9 63.30(11) . . ?
C66 N6 C65 109.4(5) . . ?
C66 N6 C67 127.1(6) . . ?
C65 N6 C67 123.2(6) . . ?
C80 N7 C79 109.1(4) . . ?
C80 N7 C81 123.8(5) . . ?
C79 N7 C81 127.0(5) . . ?
C94 N8 C93 109.3(4) . . ?
C94 N8 C95 124.6(5) . . ?
C93 N8 C95 125.4(4) . . ?
C97 N9 C108 117.9(4) . . ?
C97 N9 Dy2 122.0(3) . . ?
C108 N9 Dy2 119.9(3) . . ?
C106 N10 C107 118.6(4) . . ?
C106 N10 Dy2 121.0(3) . . ?
C107 N10 Dy2 120.3(3) . . ?
C56 O7 Dy2 133.3(3) . . ?
C58 O8 Dy2 139.9(3) . . ?
C72 O9 Dy2 138.8(3) . . ?
C70 O10 Dy2 133.6(3) . . ?
C84 O11 Dy2 132.9(3) . . ?
C86 O12 Dy2 139.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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 1431877'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H41 Dy F9 N7 O6,H2 C Cl2'
_chemical_formula_sum            'C57 H43 Cl2 Dy F9 N7 O6'
_chemical_formula_weight         1326.40

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.485(5)
_cell_length_b                   33.593(5)
_cell_length_c                   14.414(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 108.114(5)
_cell_angle_gamma                90.000
_cell_volume                     5746(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8650
_cell_measurement_theta_min      3.0289
_cell_measurement_theta_max      29.6325

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2484
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26132
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10130
_reflns_number_gt                8364
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0479P)²+8.2147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10130
_refine_ls_number_parameters     715
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.128
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C0AA C -0.0290(6) -0.00301(18) 0.8285(4) 0.0654(16) Uani 1 1 d . . .
C1AA C -0.0917(6) 0.0179(2) 0.7469(5) 0.0810(19) Uani 1 1 d . . .
H1AA H -0.0641 0.0414 0.7293 0.097 Uiso 1 1 calc R . .
C2AA C -0.1948(7) 0.0035(3) 0.6920(6) 0.115(3) Uani 1 1 d . . .
H2AA H -0.2376 0.0181 0.6385 0.138 Uiso 1 1 calc R . .
C4 C -0.2361(8) -0.0317(3) 0.7141(7) 0.121(3) Uani 1 1 d . . .
H4 H -0.3059 -0.0409 0.6751 0.145 Uiso 1 1 calc R . .
C5 C -0.1749(8) -0.0537(3) 0.7941(7) 0.111(3) Uani 1 1 d . . .
H5 H -0.2031 -0.0776 0.8096 0.133 Uiso 1 1 calc R . .
C6 C -0.0706(7) -0.03953(19) 0.8506(5) 0.0776(19) Uani 1 1 d . . .
C7 C -0.0057(8) -0.09244(19) 0.9803(6) 0.104(3) Uani 1 1 d . . .
H7A H -0.0835 -0.0967 0.9775 0.125 Uiso 1 1 calc R . .
H7B H 0.0398 -0.0916 1.0484 0.125 Uiso 1 1 calc R . .
C8 C 0.0326(11) -0.12628(19) 0.9307(8) 0.147(5) Uani 1 1 d . . .
H8A H 0.0255 -0.1508 0.9624 0.221 Uiso 1 1 calc R . .
H8B H 0.1100 -0.1223 0.9343 0.221 Uiso 1 1 calc R . .
H8C H -0.0131 -0.1274 0.8635 0.221 Uiso 1 1 calc R . .
C9 C 0.0934(6) -0.02986(17) 0.9643(5) 0.0706(17) Uani 1 1 d . . .
H9 H 0.1555 -0.0340 1.0191 0.085 Uiso 1 1 calc R . .
C10 C 0.0788(5) 0.00235(15) 0.9018(4) 0.0595(14) Uani 1 1 d . . .
C11 C 0.1580(5) 0.03503(16) 0.9060(4) 0.0566(14) Uani 1 1 d . . .
C12 C 0.2671(5) 0.03509(17) 0.9760(4) 0.0672(16) Uani 1 1 d . . .
H12 H 0.2883 0.0138 1.0191 0.081 Uiso 1 1 calc R . .
C13 C 0.3415(5) 0.06512(17) 0.9819(4) 0.0580(14) Uani 1 1 d . . .
C14 C 0.4575(7) 0.0618(2) 1.0554(6) 0.086(2) Uani 1 1 d . . .
C15 C -0.1874(5) 0.10039(18) 0.5763(4) 0.0631(15) Uani 1 1 d . . .
H15 H -0.1385 0.1098 0.6348 0.076 Uiso 1 1 calc R . .
C16 C -0.3025(6) 0.1060(2) 0.5527(5) 0.082(2) Uani 1 1 d . . .
H16 H -0.3307 0.1192 0.5969 0.099 Uiso 1 1 calc R . .
C17 C -0.3773(6) 0.0927(2) 0.4657(5) 0.086(2) Uani 1 1 d . . .
H17 H -0.4541 0.0972 0.4527 0.103 Uiso 1 1 calc R . .
C18 C -0.3393(5) 0.0729(2) 0.3980(5) 0.0724(17) Uani 1 1 d . . .
H18 H -0.3887 0.0644 0.3388 0.087 Uiso 1 1 calc R . .
C19 C -0.2246(5) 0.06643(16) 0.4222(4) 0.0553(13) Uani 1 1 d . . .
C20 C -0.1468(4) 0.08000(15) 0.5093(4) 0.0513(12) Uani 1 1 d . . .
C22 C -0.2220(6) 0.0663(2) 0.1993(5) 0.091(2) Uani 1 1 d . . .
H22A H -0.2531 0.0564 0.1339 0.137 Uiso 1 1 calc R . .
H22B H -0.1490 0.0775 0.2073 0.137 Uiso 1 1 calc R . .
H22C H -0.2708 0.0864 0.2112 0.137 Uiso 1 1 calc R . .
C23 C -0.0537(5) 0.04752(16) 0.4218(4) 0.0570(13) Uani 1 1 d . . .
H23 H 0.0032 0.0362 0.4014 0.068 Uiso 1 1 calc R . .
C24 C -0.0370(4) 0.06740(15) 0.5084(4) 0.0496(12) Uani 1 1 d . . .
C26 C 0.1712(5) 0.05807(15) 0.5755(4) 0.0534(13) Uani 1 1 d . . .
H26 H 0.1674 0.0418 0.5223 0.064 Uiso 1 1 calc R . .
C27 C 0.2729(5) 0.06427(15) 0.6434(4) 0.0529(13) Uani 1 1 d . . .
C28 C 0.3794(6) 0.0491(2) 0.6244(5) 0.0731(18) Uani 1 1 d . . .
C29 C 0.3511(8) 0.2868(2) 1.0149(5) 0.087(2) Uani 1 1 d . A .
C30 C 0.3374(6) 0.2449(2) 0.9970(4) 0.0722(18) Uani 1 1 d . . .
C25 C 0.4295(6) 0.2207(3) 1.0205(5) 0.096(2) Uani 1 1 d . . .
H25 H 0.4223 0.1934 1.0109 0.115 Uiso 1 1 calc R . .
C33 C 0.5463(10) 0.2799(5) 1.0748(8) 0.150(6) Uani 1 1 d . . .
H33 H 0.6175 0.2911 1.1007 0.180 Uiso 1 1 calc R . .
C34 C 0.4559(11) 0.3034(4) 1.0524(7) 0.137(5) Uani 1 1 d . . .
H34 H 0.4639 0.3308 1.0622 0.164 Uiso 1 1 calc R . .
C37 C 0.1707(7) 0.27594(18) 0.9510(5) 0.0751(18) Uani 1 1 d . A .
H37 H 0.0936 0.2809 0.9272 0.090 Uiso 1 1 calc R . .
C38 C 0.2186(5) 0.23906(17) 0.9548(4) 0.0594(14) Uani 1 1 d . . .
C39 C 0.1598(5) 0.20203(15) 0.9180(3) 0.0478(12) Uani 1 1 d . . .
C40 C 0.0414(5) 0.20136(16) 0.8883(4) 0.0552(13) Uani 1 1 d . . .
H40 H 0.0034 0.2230 0.9033 0.066 Uiso 1 1 calc R . .
C41 C -0.0195(4) 0.17027(16) 0.8386(4) 0.0487(12) Uani 1 1 d . . .
C42 C -0.1468(5) 0.1723(2) 0.8108(6) 0.0770(19) Uani 1 1 d . . .
C43 C 0.4319(5) 0.22783(18) 0.7825(5) 0.0656(16) Uani 1 1 d . . .
C44 C 0.5414(6) 0.2133(2) 0.8264(5) 0.0797(19) Uani 1 1 d . . .
H44 H 0.6026 0.2306 0.8406 0.096 Uiso 1 1 calc R . .
C45 C 0.5577(5) 0.1741(2) 0.8481(6) 0.083(2) Uani 1 1 d . . .
H45 H 0.6302 0.1640 0.8747 0.100 Uiso 1 1 calc R . .
C46 C 0.2955(7) 0.2818(2) 0.7139(5) 0.080(2) Uani 1 1 d . . .
C47 C 0.4053(7) 0.26957(18) 0.7568(5) 0.0728(18) Uani 1 1 d . . .
C48 C 0.3530(11) 0.3447(3) 0.7073(11) 0.157(6) Uani 1 1 d . . .
H48 H 0.3386 0.3713 0.6908 0.189 Uiso 1 1 calc R . .
C49 C 0.4617(10) 0.3333(2) 0.7512(9) 0.133(4) Uani 1 1 d . . .
H49 H 0.5175 0.3527 0.7630 0.159 Uiso 1 1 calc R . .
C50 C 0.4644(5) 0.1490(2) 0.8300(5) 0.0722(17) Uani 1 1 d . . .
H50 H 0.4762 0.1223 0.8473 0.087 Uiso 1 1 calc R . .
C51 C 0.0417(5) 0.1962(2) 0.6489(4) 0.0688(17) Uani 1 1 d . . .
H51 H -0.0147 0.1769 0.6328 0.083 Uiso 1 1 calc R . .
C52 C 0.0131(6) 0.2350(2) 0.6232(5) 0.087(2) Uani 1 1 d . . .
H52 H -0.0616 0.2416 0.5910 0.104 Uiso 1 1 calc R . .
C53 C 0.0937(7) 0.2640(2) 0.6447(5) 0.085(2) Uani 1 1 d . . .
H53 H 0.0742 0.2904 0.6281 0.103 Uiso 1 1 calc R . .
C54 C 0.2051(6) 0.25364(17) 0.6919(5) 0.0656(16) Uani 1 1 d . . .
C55 C 0.2290(5) 0.21316(16) 0.7165(4) 0.0524(13) Uani 1 1 d . . .
C56 C 0.3431(5) 0.20060(16) 0.7649(4) 0.0532(13) Uani 1 1 d . . .
C57 C 0.5365(8) 0.2387(4) 1.0600(6) 0.140(4) Uani 1 1 d . . .
H57 H 0.6010 0.2230 1.0764 0.168 Uiso 1 1 calc R . .
C58 C -0.2114(6) 0.0329(2) 0.2699(4) 0.0742(18) Uani 1 1 d . . .
H58A H -0.2850 0.0213 0.2609 0.089 Uiso 1 1 calc R . .
H58B H -0.1629 0.0125 0.2573 0.089 Uiso 1 1 calc R . .
N1 N 0.2484(7) 0.30381(17) 0.9858(5) 0.097(2) Uani 1 1 d D . .
N2 N -0.1646(4) 0.04676(14) 0.3703(3) 0.0591(12) Uani 1 1 d . . .
N3 N 0.0039(6) -0.05439(15) 0.9336(4) 0.0794(17) Uani 1 1 d . . .
N4 N 0.3596(4) 0.16158(13) 0.7893(3) 0.0557(11) Uani 1 1 d . . .
N5 N 0.1476(4) 0.18482(13) 0.6961(3) 0.0544(11) Uani 1 1 d . . .
N6 N 0.2681(7) 0.32001(18) 0.6872(6) 0.118(3) Uani 1 1 d . . .
N7 N 0.4933(6) 0.29532(18) 0.7788(5) 0.101(2) Uani 1 1 d . . .
O1 O 0.2956(3) 0.08277(12) 0.7235(3) 0.0634(10) Uani 1 1 d . . .
O2 O 0.0702(3) 0.09875(11) 0.6508(3) 0.0544(9) Uani 1 1 d . . .
O3 O 0.1244(3) 0.06237(10) 0.8443(3) 0.0564(9) Uani 1 1 d . . .
O4 O 0.3297(3) 0.09662(11) 0.9335(3) 0.0626(10) Uani 1 1 d . . .
O5 O 0.0142(3) 0.13894(10) 0.8074(3) 0.0506(8) Uani 1 1 d . . .
O6 O 0.2182(3) 0.17238(10) 0.9110(3) 0.0522(8) Uani 1 1 d . . .
F1 F -0.1846(4) 0.19882(15) 0.8618(4) 0.131(2) Uani 1 1 d . . .
F2 F -0.1917(4) 0.18329(19) 0.7186(4) 0.138(2) Uani 1 1 d . . .
F3 F -0.1950(4) 0.13860(15) 0.8176(4) 0.1198(17) Uani 1 1 d . . .
F4 F 0.4812(5) 0.02887(18) 1.1017(5) 0.178(3) Uani 1 1 d . . .
F5 F 0.5355(5) 0.0610(2) 1.0130(5) 0.169(3) Uani 1 1 d . . .
F6 F 0.4845(5) 0.0899(2) 1.1137(4) 0.195(4) Uani 1 1 d . . .
F7 F 0.4408(4) 0.02652(14) 0.6965(4) 0.1112(15) Uani 1 1 d . . .
F8 F 0.3601(4) 0.02657(18) 0.5465(4) 0.136(2) Uani 1 1 d . . .
F9 F 0.4451(4) 0.07813(16) 0.6166(5) 0.136(2) Uani 1 1 d . . .
Dy1 Dy 0.19122(2) 0.120022(7) 0.798299(17) 0.04531(9) Uani 1 1 d . . .
C70 C 0.0708(4) 0.07527(14) 0.5824(4) 0.0471(12) Uani 1 1 d . . .
C35A C 0.2607(19) 0.3464(4) 1.0023(13) 0.097(6) Uiso 0.45 1 d PD A 1
H351 H 0.3306 0.3506 1.0545 0.116 Uiso 0.45 1 d PR A 1
H352 H 0.1986 0.3576 1.0208 0.116 Uiso 0.45 1 d PR A 1
C36A C 0.276(3) 0.3615(10) 0.915(2) 0.171(16) Uiso 0.45 1 d PD A 1
H361 H 0.3373 0.3493 0.8978 0.256 Uiso 0.45 1 d PR A 1
H362 H 0.2066 0.3562 0.8645 0.256 Uiso 0.45 1 d PR A 1
H363 H 0.2882 0.3898 0.9210 0.256 Uiso 0.45 1 d PR A 1
C35B C 0.2058(13) 0.3471(3) 0.9814(10) 0.077(4) Uiso 0.55 1 d PD A 2
H353 H 0.1387 0.3480 1.0017 0.093 Uiso 0.55 1 d PR A 2
H354 H 0.2660 0.3618 1.0275 0.093 Uiso 0.55 1 d PR A 2
C36B C 0.192(3) 0.3661(5) 0.8990(12) 0.156(11) Uani 0.55 1 d PD A 2
H364 H 0.2573 0.3661 0.8776 0.233 Uiso 0.55 1 d PR A 2
H365 H 0.1314 0.3525 0.8520 0.233 Uiso 0.55 1 d PR A 2
H366 H 0.1697 0.3931 0.9054 0.233 Uiso 0.55 1 d PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C0AA C1AA 1.384(9) . ?
C0AA C6 1.407(8) . ?
C0AA C10 1.441(9) . ?
C1AA C2AA 1.372(9) . ?
C2AA C4 1.367(11) . ?
C4 C5 1.382(12) . ?
C5 C6 1.388(11) . ?
C6 N3 1.362(9) . ?
C7 N3 1.466(8) . ?
C7 C8 1.498(10) . ?
C9 N3 1.347(8) . ?
C9 C10 1.383(8) . ?
C10 C11 1.466(8) . ?
C11 O3 1.257(6) . ?
C11 C12 1.421(8) . ?
C12 C13 1.355(8) . ?
C13 O4 1.251(6) . ?
C13 C14 1.510(9) . ?
C14 F6 1.239(8) . ?
C14 F4 1.277(8) . ?
C14 F5 1.300(10) . ?
C15 C16 1.383(8) . ?
C15 C20 1.401(7) . ?
C16 C17 1.384(9) . ?
C17 C18 1.381(9) . ?
C18 C19 1.382(8) . ?
C19 N2 1.380(7) . ?
C19 C20 1.403(7) . ?
C20 C24 1.438(7) . ?
C22 C58 1.492(9) . ?
C23 N2 1.353(7) . ?
C23 C24 1.374(7) . ?
C24 C70 1.458(7) . ?
C26 C27 1.357(8) . ?
C26 C70 1.411(7) . ?
C27 O1 1.264(6) . ?
C27 C28 1.525(8) . ?
C28 F9 1.301(8) . ?
C28 F8 1.314(8) . ?
C28 F7 1.323(8) . ?
C29 N1 1.346(10) . ?
C29 C34 1.370(11) . ?
C29 C30 1.431(10) . ?
C30 C25 1.363(10) . ?
C30 C38 1.430(9) . ?
C25 C57 1.414(11) . ?
C33 C34 1.333(16) . ?
C33 C57 1.400(16) . ?
C37 N1 1.330(9) . ?
C37 C38 1.370(8) . ?
C38 C39 1.459(7) . ?
C39 O6 1.257(6) . ?
C39 C40 1.405(7) . ?
C40 C41 1.358(7) . ?
C41 O5 1.267(6) . ?
C41 C42 1.514(8) . ?
C42 F3 1.301(8) . ?
C42 F2 1.324(8) . ?
C42 F1 1.331(7) . ?
C43 C56 1.398(8) . ?
C43 C44 1.404(9) . ?
C43 C47 1.462(9) . ?
C44 C45 1.355(9) . ?
C45 C50 1.396(9) . ?
C46 N6 1.352(9) . ?
C46 C47 1.380(10) . ?
C46 C54 1.432(9) . ?
C47 N7 1.356(8) . ?
C48 N6 1.305(13) . ?
C48 C49 1.361(15) . ?
C49 N7 1.358(11) . ?
C50 N4 1.326(7) . ?
C51 N5 1.340(7) . ?
C51 C52 1.374(9) . ?
C52 C53 1.365(10) . ?
C53 C54 1.390(9) . ?
C54 C55 1.413(8) . ?
C55 N5 1.356(7) . ?
C55 C56 1.441(8) . ?
C56 N4 1.356(7) . ?
C58 N2 1.458(7) . ?
N1 C35A 1.451(14) . ?
N1 C35B 1.542(12) . ?
N4 Dy1 2.560(4) . ?
N5 Dy1 2.589(4) . ?
O1 Dy1 2.302(4) . ?
O2 C70 1.264(6) . ?
O2 Dy1 2.306(3) . ?
O3 Dy1 2.287(3) . ?
O4 Dy1 2.304(4) . ?
O5 Dy1 2.342(3) . ?
O6 Dy1 2.346(3) . ?
C35A C36A 1.43(3) . ?
C35B C36B 1.31(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
C1AA C0AA C6 118.9(6) . . ?
C1AA C0AA C10 135.4(6) . . ?
C6 C0AA C10 105.6(6) . . ?
C2AA C1AA C0AA 119.5(7) . . ?
C4 C2AA C1AA 121.7(9) . . ?
C2AA C4 C5 120.4(8) . . ?
C4 C5 C6 118.7(7) . . ?
N3 C6 C5 130.6(7) . . ?
N3 C6 C0AA 108.6(6) . . ?
C5 C6 C0AA 120.7(7) . . ?
N3 C7 C8 111.1(6) . . ?
N3 C9 C10 109.7(6) . . ?
C9 C10 C0AA 106.5(5) . . ?
C9 C10 C11 127.5(6) . . ?
C0AA C10 C11 126.0(5) . . ?
O3 C11 C12 122.5(5) . . ?
O3 C11 C10 116.5(5) . . ?
C12 C11 C10 121.1(5) . . ?
C13 C12 C11 122.2(5) . . ?
O4 C13 C12 129.4(5) . . ?
O4 C13 C14 112.0(6) . . ?
C12 C13 C14 118.5(6) . . ?
F6 C14 F4 109.6(7) . . ?
F6 C14 F5 104.3(8) . . ?
F4 C14 F5 98.3(7) . . ?
F6 C14 C13 114.7(6) . . ?
F4 C14 C13 116.5(7) . . ?
F5 C14 C13 111.5(7) . . ?
C16 C15 C20 118.0(5) . . ?
C15 C16 C17 122.4(6) . . ?
C18 C17 C16 120.8(6) . . ?
C17 C18 C19 117.1(6) . . ?
N2 C19 C18 129.3(5) . . ?
N2 C19 C20 107.4(5) . . ?
C18 C19 C20 123.3(5) . . ?
C15 C20 C19 118.5(5) . . ?
C15 C20 C24 134.4(5) . . ?
C19 C20 C24 107.1(5) . . ?
N2 C23 C24 110.3(5) . . ?
C23 C24 C20 106.0(5) . . ?
C23 C24 C70 126.7(5) . . ?
C20 C24 C70 127.3(5) . . ?
C27 C26 C70 122.6(5) . . ?
O1 C27 C26 128.9(5) . . ?
O1 C27 C28 111.5(5) . . ?
C26 C27 C28 119.5(5) . . ?
F9 C28 F8 108.1(6) . . ?
F9 C28 F7 105.7(6) . . ?
F8 C28 F7 104.4(5) . . ?
F9 C28 C27 112.0(5) . . ?
F8 C28 C27 114.1(6) . . ?
F7 C28 C27 112.0(6) . . ?
N1 C29 C34 130.5(9) . . ?
N1 C29 C30 108.2(6) . . ?
C34 C29 C30 121.3(10) . . ?
C25 C30 C38 135.0(7) . . ?
C25 C30 C29 119.8(7) . . ?
C38 C30 C29 105.2(7) . . ?
C30 C25 C57 117.6(9) . . ?
C34 C33 C57 121.5(10) . . ?
C33 C34 C29 119.1(11) . . ?
N1 C37 C38 111.3(7) . . ?
C37 C38 C30 106.0(6) . . ?
C37 C38 C39 126.3(6) . . ?
C30 C38 C39 127.6(6) . . ?
O6 C39 C40 123.0(5) . . ?
O6 C39 C38 117.8(5) . . ?
C40 C39 C38 119.2(5) . . ?
C41 C40 C39 122.5(5) . . ?
O5 C41 C40 129.2(5) . . ?
O5 C41 C42 112.4(5) . . ?
C40 C41 C42 118.3(5) . . ?
F3 C42 F2 104.9(6) . . ?
F3 C42 F1 106.8(6) . . ?
F2 C42 F1 104.8(6) . . ?
F3 C42 C41 114.4(6) . . ?
F2 C42 C41 111.1(6) . . ?
F1 C42 C41 114.0(6) . . ?
C56 C43 C44 117.4(6) . . ?
C56 C43 C47 118.5(6) . . ?
C44 C43 C47 124.1(6) . . ?
C45 C44 C43 119.8(6) . . ?
C44 C45 C50 119.2(6) . . ?
N6 C46 C47 122.6(7) . . ?
N6 C46 C54 116.9(7) . . ?
C47 C46 C54 120.4(6) . . ?
N7 C47 C46 122.3(6) . . ?
N7 C47 C43 116.7(7) . . ?
C46 C47 C43 121.0(6) . . ?
N6 C48 C49 123.2(9) . . ?
C48 C49 N7 123.9(8) . . ?
N4 C50 C45 122.7(6) . . ?
N5 C51 C52 122.7(7) . . ?
C53 C52 C51 120.4(7) . . ?
C52 C53 C54 119.1(6) . . ?
C53 C54 C55 117.8(6) . . ?
C53 C54 C46 122.8(6) . . ?
C55 C54 C46 119.4(6) . . ?
N5 C55 C54 122.4(5) . . ?
N5 C55 C56 117.4(5) . . ?
C54 C55 C56 120.2(5) . . ?
N4 C56 C43 122.5(5) . . ?
N4 C56 C55 117.1(5) . . ?
C43 C56 C55 120.3(5) . . ?
C33 C57 C25 120.7(11) . . ?
N2 C58 C22 111.2(6) . . ?
C37 N1 C29 109.4(6) . . ?
C37 N1 C35A 141.6(12) . . ?
C29 N1 C35A 109.0(11) . . ?
C37 N1 C35B 116.5(9) . . ?
C29 N1 C35B 134.1(8) . . ?
C35A N1 C35B 25.2(10) . . ?
C23 N2 C19 109.2(4) . . ?
C23 N2 C58 125.2(5) . . ?
C19 N2 C58 125.0(5) . . ?
C9 N3 C6 109.5(5) . . ?
C9 N3 C7 124.1(7) . . ?
C6 N3 C7 126.2(6) . . ?
C50 N4 C56 118.2(5) . . ?
C50 N4 Dy1 121.0(4) . . ?
C56 N4 Dy1 118.7(3) . . ?
C51 N5 C55 117.7(5) . . ?
C51 N5 Dy1 121.9(4) . . ?
C55 N5 Dy1 117.1(3) . . ?
C48 N6 C46 115.0(9) . . ?
C47 N7 C49 112.9(8) . . ?
C27 O1 Dy1 134.1(3) . . ?
C70 O2 Dy1 138.7(3) . . ?
C11 O3 Dy1 138.8(4) . . ?
C13 O4 Dy1 133.4(4) . . ?
C41 O5 Dy1 132.0(3) . . ?
C39 O6 Dy1 133.4(3) . . ?
O3 Dy1 O1 89.20(14) . . ?
O3 Dy1 O4 73.24(13) . . ?
O1 Dy1 O4 79.93(14) . . ?
O3 Dy1 O2 79.12(13) . . ?
O1 Dy1 O2 72.76(13) . . ?
O4 Dy1 O2 141.10(13) . . ?
O3 Dy1 O5 77.17(13) . . ?
O1 Dy1 O5 148.77(13) . . ?
O4 Dy1 O5 121.23(14) . . ?
O2 Dy1 O5 77.10(12) . . ?
O3 Dy1 O6 114.90(13) . . ?
O1 Dy1 O6 138.69(13) . . ?
O4 Dy1 O6 76.22(13) . . ?
O2 Dy1 O6 141.52(12) . . ?
O5 Dy1 O6 72.12(12) . . ?
O3 Dy1 N4 148.86(14) . . ?
O1 Dy1 N4 71.30(14) . . ?
O4 Dy1 N4 79.45(14) . . ?
O2 Dy1 N4 115.78(14) . . ?
O5 Dy1 N4 131.21(13) . . ?
O6 Dy1 N4 71.51(13) . . ?
O3 Dy1 N5 147.72(14) . . ?
O1 Dy1 N5 103.91(14) . . ?
O4 Dy1 N5 137.53(14) . . ?
O2 Dy1 N5 76.96(14) . . ?
O5 Dy1 N5 76.60(13) . . ?
O6 Dy1 N5 73.93(14) . . ?
N4 Dy1 N5 62.85(14) . . ?
O2 C70 C26 122.0(5) . . ?
O2 C70 C24 117.1(4) . . ?
C26 C70 C24 120.8(5) . . ?
C36A C35A N1 104.0(18) . . ?
C36B C35B N1 116.4(11) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.075
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.232 0.750 0.339 428 54 ' '
2 0.768 0.250 1.083 428 54 ' '
_platon_squeeze_details          ?


# start Validation Reply Form
_vrf_PLAT410_3                   
;
PROBLEM: Short Intra H...H Contact H34...H351          1.76 Ang      
RESPONSE: The disordered atom C35 was refined over two positions
with the occupancies being 0.45:0.55, which made the H351 of C35A
close to the H34 of C34 in the phenyl ring.
;
# end Validation Reply Form

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1431878'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H43 Dy F9 N7 O6,H2 O,H2 O'
_chemical_formula_sum            'C60 H47 Dy F9 N7 O8'
_chemical_formula_weight         1327.56

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.484(5)
_cell_length_b                   12.496(5)
_cell_length_c                   19.311(5)
_cell_angle_alpha                86.022(5)
_cell_angle_beta                 89.896(5)
_cell_angle_gamma                71.563(5)
_cell_volume                     2850.4(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6448
_cell_measurement_theta_min      3.3178
_cell_measurement_theta_max      29.6013

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1294
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19955
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10035
_reflns_number_gt                6643
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0413P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10035
_refine_ls_number_parameters     736
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.28364(2) 0.28891(2) 0.272568(11) 0.05435(10) Uani 1 1 d . . .
F0AA F 0.6642(4) 0.2871(4) 0.3481(2) 0.1366(16) Uani 1 1 d . . .
F1AA F 0.7395(3) 0.1112(4) 0.3598(2) 0.1275(15) Uani 1 1 d . . .
F3 F 0.6763(3) 0.1942(5) 0.2607(2) 0.1532(19) Uani 1 1 d . . .
F4 F -0.0501(4) 0.1605(4) 0.3104(2) 0.1262(14) Uani 1 1 d . . .
F5 F 0.0497(4) 0.0327(4) 0.2530(2) 0.1326(15) Uani 1 1 d . . .
F6 F -0.0958(4) 0.1530(5) 0.2058(2) 0.166(2) Uani 1 1 d . . .
O1 O 0.1255(3) 0.2250(3) 0.27435(16) 0.0571(8) Uani 1 1 d . . .
O2 O 0.1736(3) 0.3653(3) 0.17234(18) 0.0732(10) Uani 1 1 d . . .
O3 O 0.3370(3) 0.1280(3) 0.34657(15) 0.0569(8) Uani 1 1 d . . .
O4 O 0.4614(3) 0.2686(3) 0.31438(16) 0.0644(9) Uani 1 1 d . . .
O5 O 0.2690(3) 0.4778(3) 0.26637(17) 0.0770(11) Uani 1 1 d . . .
O6 O 0.2092(3) 0.3585(3) 0.37521(15) 0.0595(9) Uani 1 1 d . . .
N0AA N 0.3387(3) 0.1263(3) 0.1898(2) 0.0588(11) Uani 1 1 d . . .
N2 N 0.4124(4) 0.3058(4) 0.1714(2) 0.0638(11) Uani 1 1 d . . .
N3 N 0.3644(4) 0.0793(4) -0.0549(3) 0.0950(17) Uani 1 1 d . . .
N4 N 0.4495(4) 0.2645(4) -0.0715(3) 0.0950(17) Uani 1 1 d . . .
N5 N 0.1086(4) 0.4898(3) 0.58687(19) 0.0595(11) Uani 1 1 d . . .
N7 N 0.4627(4) -0.2090(3) 0.47222(18) 0.0531(10) Uani 1 1 d . . .
C11 C 0.1171(5) 0.3270(5) 0.1321(3) 0.0719(16) Uani 1 1 d . . .
C0AA C 0.0573(5) 0.2547(5) 0.1579(3) 0.0726(16) Uani 1 1 d . . .
H0AA H 0.0118 0.2334 0.1271 0.087 Uiso 1 1 calc R . .
C13 C 0.0626(5) 0.2146(4) 0.2253(3) 0.0651(14) Uani 1 1 d . . .
C14 C -0.0105(6) 0.1413(7) 0.2473(4) 0.0914(19) Uani 1 1 d . . .
C15 C 0.1238(5) -0.0638(4) 0.4306(3) 0.0622(14) Uani 1 1 d . . .
H15 H 0.0476 -0.0278 0.4202 0.075 Uiso 1 1 calc R . .
C16 C 0.1570(5) -0.1679(4) 0.4691(3) 0.0722(15) Uani 1 1 d . . .
H16 H 0.1024 -0.1994 0.4849 0.087 Uiso 1 1 calc R . .
C17 C 0.2687(5) -0.2245(4) 0.4842(3) 0.0649(14) Uani 1 1 d . . .
H17 H 0.2909 -0.2952 0.5084 0.078 Uiso 1 1 calc R . .
C18 C 0.3474(4) -0.1730(4) 0.4620(2) 0.0509(12) Uani 1 1 d . . .
C19 C 0.3144(4) -0.0676(3) 0.4245(2) 0.0424(11) Uani 1 1 d . . .
C20 C 0.2010(4) -0.0140(4) 0.4079(2) 0.0515(12) Uani 1 1 d . . .
H20 H 0.1782 0.0550 0.3817 0.062 Uiso 1 1 calc R . .
C21 C 0.5322(5) -0.3185(4) 0.5027(3) 0.0692(15) Uani 1 1 d . . .
H21A H 0.4909 -0.3444 0.5392 0.083 Uiso 1 1 calc R . .
H21B H 0.6000 -0.3110 0.5233 0.083 Uiso 1 1 calc R . .
C22 C 0.5649(5) -0.4051(5) 0.4492(3) 0.095(2) Uani 1 1 d . . .
H22A H 0.6108 -0.4762 0.4709 0.142 Uiso 1 1 calc R . .
H22B H 0.6066 -0.3802 0.4133 0.142 Uiso 1 1 calc R . .
H22C H 0.4979 -0.4139 0.4294 0.142 Uiso 1 1 calc R . .
C23 C 0.5030(4) -0.1288(4) 0.4431(2) 0.0528(12) Uani 1 1 d . . .
H23 H 0.5787 -0.1329 0.4434 0.063 Uiso 1 1 calc R . .
C24 C 0.4167(4) -0.0398(4) 0.4126(2) 0.0433(11) Uani 1 1 d . . .
C25 C 0.4264(4) 0.0624(4) 0.3762(2) 0.0453(11) Uani 1 1 d . . .
C26 C 0.5303(4) 0.0848(4) 0.3717(2) 0.0542(12) Uani 1 1 d . . .
H26 H 0.5947 0.0317 0.3917 0.065 Uiso 1 1 calc R . .
C27 C 0.5395(5) 0.1821(5) 0.3388(2) 0.0564(13) Uani 1 1 d . . .
C28 C 0.6557(6) 0.1916(6) 0.3277(4) 0.0903(19) Uani 1 1 d . . .
C29 C 0.1777(6) 0.5407(5) 0.6945(3) 0.096(2) Uani 1 1 d . . .
H29A H 0.1542 0.5859 0.7334 0.145 Uiso 1 1 calc R . .
H29B H 0.2348 0.5634 0.6699 0.145 Uiso 1 1 calc R . .
H29C H 0.2078 0.4624 0.7108 0.145 Uiso 1 1 calc R . .
C30 C 0.0788(5) 0.5568(5) 0.6470(3) 0.0801(17) Uani 1 1 d . . .
H30A H 0.0206 0.5356 0.6725 0.096 Uiso 1 1 calc R . .
H30B H 0.0480 0.6362 0.6313 0.096 Uiso 1 1 calc R . .
C31 C 0.1080(5) 0.2991(5) 0.6389(3) 0.0702(15) Uani 1 1 d . . .
H31 H 0.0866 0.3223 0.6830 0.084 Uiso 1 1 calc R . .
C32 C 0.1263(5) 0.1895(5) 0.6237(3) 0.0762(17) Uani 1 1 d . . .
H32 H 0.1169 0.1372 0.6579 0.091 Uiso 1 1 calc R . .
C33 C 0.1587(5) 0.1554(4) 0.5578(3) 0.0689(15) Uani 1 1 d . . .
H33 H 0.1715 0.0802 0.5489 0.083 Uiso 1 1 calc R . .
C34 C 0.1724(4) 0.2297(4) 0.5055(2) 0.0563(13) Uani 1 1 d . . .
H34 H 0.1933 0.2056 0.4615 0.068 Uiso 1 1 calc R . .
C35 C 0.1545(4) 0.3414(4) 0.5194(2) 0.0465(11) Uani 1 1 d . . .
C36 C 0.1225(4) 0.3748(4) 0.5861(2) 0.0555(13) Uani 1 1 d . . .
C37 C 0.1295(4) 0.5273(4) 0.5234(2) 0.0591(13) Uani 1 1 d . . .
H37 H 0.1246 0.6019 0.5109 0.071 Uiso 1 1 calc R . .
C38 C 0.1588(4) 0.4420(4) 0.4789(2) 0.0484(12) Uani 1 1 d . . .
C39 C 0.1908(4) 0.4470(4) 0.4069(2) 0.0520(12) Uani 1 1 d . . .
C40 C 0.2023(5) 0.5485(4) 0.3744(2) 0.0650(15) Uani 1 1 d . . .
H40 H 0.1830 0.6131 0.3990 0.078 Uiso 1 1 calc R . .
C41 C 0.2403(5) 0.5544(4) 0.3091(3) 0.0656(15) Uani 1 1 d . A .
C44 C 0.4592(5) 0.3873(5) 0.1658(3) 0.0745(16) Uani 1 1 d . . .
H44 H 0.4624 0.4257 0.2049 0.089 Uiso 1 1 calc R . .
C45 C 0.5036(5) 0.4185(5) 0.1052(3) 0.0888(19) Uani 1 1 d . . .
H45 H 0.5384 0.4743 0.1038 0.107 Uiso 1 1 calc R . .
C46 C 0.4949(5) 0.3654(5) 0.0477(3) 0.0813(18) Uani 1 1 d . . .
H46 H 0.5220 0.3867 0.0058 0.098 Uiso 1 1 calc R . .
C47 C 0.4461(5) 0.2799(5) 0.0504(3) 0.0679(15) Uani 1 1 d . . .
C48 C 0.4086(4) 0.2495(4) 0.1154(3) 0.0610(14) Uani 1 1 d . . .
C49 C 0.3667(4) 0.1543(4) 0.1246(3) 0.0581(13) Uani 1 1 d . . .
C50 C 0.3585(5) 0.0945(5) 0.0685(3) 0.0708(16) Uani 1 1 d . . .
C51 C 0.3252(5) -0.0008(6) 0.0807(3) 0.0855(19) Uani 1 1 d . . .
H51 H 0.3192 -0.0431 0.0440 0.103 Uiso 1 1 calc R . .
C52 C 0.3011(5) -0.0329(5) 0.1470(3) 0.0819(17) Uani 1 1 d . . .
H52 H 0.2803 -0.0976 0.1561 0.098 Uiso 1 1 calc R . .
C53 C 0.3090(5) 0.0345(5) 0.2001(3) 0.0700(15) Uani 1 1 d . . .
H53 H 0.2924 0.0136 0.2450 0.084 Uiso 1 1 calc R . .
C54 C 0.4276(5) 0.2245(5) -0.0088(3) 0.0769(18) Uani 1 1 d . . .
C55 C 0.3847(5) 0.1325(6) -0.0017(3) 0.0764(18) Uani 1 1 d . . .
C56 C 0.4257(7) 0.2155(7) -0.1265(4) 0.105(3) Uani 1 1 d . . .
C57 C 0.3856(6) 0.1229(7) -0.1200(3) 0.099(2) Uani 1 1 d . . .
C58 C 0.3620(7) 0.0701(7) -0.1779(4) 0.142(4) Uani 1 1 d . . .
H58 H 0.3353 0.0085 -0.1721 0.171 Uiso 1 1 calc R . .
C59 C 0.3797(10) 0.1124(10) -0.2427(5) 0.155(5) Uani 1 1 d . . .
H59 H 0.3655 0.0792 -0.2818 0.186 Uiso 1 1 calc R . .
C60 C 0.4182(10) 0.2035(11) -0.2497(4) 0.174(6) Uani 1 1 d . . .
H60 H 0.4278 0.2315 -0.2944 0.208 Uiso 1 1 calc R . .
C61 C 0.4437(7) 0.2563(7) -0.1950(4) 0.141(4) Uani 1 1 d . . .
H61 H 0.4718 0.3167 -0.2023 0.169 Uiso 1 1 calc R . .
C62 C 0.2503(9) 0.6682(6) 0.2782(4) 0.102(3) Uani 1 1 d . . .
F2AA F 0.3548(11) 0.6673(13) 0.2872(11) 0.218(7) Uani 0.67 1 d P A 1
F8 F 0.1842(14) 0.7579(5) 0.3060(6) 0.162(5) Uani 0.67 1 d P A 1
F9 F 0.2326(14) 0.6905(7) 0.2142(4) 0.142(4) Uani 0.67 1 d P A 1
N6A N 0.1156(11) 0.3879(10) -0.0539(5) 0.079(2) Uiso 0.50 1 d PD B 1
C3A C 0.0962(12) 0.3347(11) 0.0079(5) 0.079(2) Uiso 0.50 1 d PD B 1
H3A H 0.0677 0.2742 0.0104 0.095 Uiso 0.50 1 calc PR B 1
C4A C 0.1552(10) 0.4734(10) -0.0354(5) 0.069(2) Uiso 0.50 1 d PD B 1
C6A C 0.2216(11) 0.6191(11) -0.0502(6) 0.084(3) Uiso 0.50 1 d PD B 1
H6A H 0.2400 0.6738 -0.0785 0.101 Uiso 0.50 1 calc PR B 1
C6B C 0.1866(14) 0.5416(13) -0.0847(6) 0.088(3) Uiso 0.50 1 d PD B 1
H6B H 0.1848 0.5368 -0.1325 0.106 Uiso 0.50 1 calc PR B 1
C7A C 0.2333(11) 0.6263(11) 0.0228(6) 0.099(3) Uiso 0.50 1 d PD B 1
H7A H 0.2564 0.6828 0.0406 0.119 Uiso 0.50 1 calc PR B 1
C8A C 0.2078(10) 0.5430(9) 0.0659(5) 0.072(2) Uiso 0.50 1 d PD B 1
H8A H 0.2183 0.5394 0.1138 0.087 Uiso 0.50 1 calc PR B 1
C9A C 0.1659(11) 0.4649(10) 0.0350(5) 0.061(2) Uiso 0.50 1 d PD B 1
C10A C 0.1225(11) 0.3792(9) 0.0631(5) 0.0615(19) Uiso 0.50 1 d PD B 1
C1A C 0.107(2) 0.281(2) -0.1434(11) 0.167(6) Uiso 0.50 1 d P B 1
H1AA H 0.1785 0.2316 -0.1260 0.250 Uiso 0.50 1 calc PR B 1
H1AB H 0.1037 0.2805 -0.1931 0.250 Uiso 0.50 1 calc PR B 1
H1AC H 0.0475 0.2555 -0.1238 0.250 Uiso 0.50 1 calc PR B 1
C2A C 0.0946(18) 0.3734(15) -0.1281(9) 0.141(5) Uiso 0.50 1 d P B 1
H2AA H 0.0178 0.4195 -0.1405 0.169 Uiso 0.50 1 calc PR B 1
H2AB H 0.1446 0.4033 -0.1561 0.169 Uiso 0.50 1 calc PR B 1
F1 F 0.147(2) 0.715(2) 0.241(2) 0.218(7) Uani 0.33 1 d P A 2
F2 F 0.315(3) 0.6509(14) 0.2300(15) 0.162(5) Uani 0.33 1 d P A 2
F7 F 0.277(3) 0.719(2) 0.3185(9) 0.142(4) Uani 0.33 1 d P A 2
N6B N 0.0917(9) 0.3427(9) -0.0584(4) 0.079(2) Uiso 0.50 1 d PD B 2
C3B C 0.0710(12) 0.2992(10) 0.0043(5) 0.079(2) Uiso 0.50 1 d PD B 2
H3B H 0.0345 0.2451 0.0108 0.095 Uiso 0.50 1 calc PR B 2
C4B C 0.1404(12) 0.4249(12) -0.0494(5) 0.069(2) Uiso 0.50 1 d PD B 2
C5A C 0.2143(13) 0.5655(13) -0.0750(7) 0.084(3) Uiso 0.50 1 d PD B 2
H5A H 0.2272 0.6189 -0.1071 0.101 Uiso 0.50 1 calc PR B 2
C5B C 0.1729(11) 0.4863(11) -0.1014(5) 0.088(3) Uiso 0.50 1 d PD B 2
H5B H 0.1678 0.4762 -0.1484 0.106 Uiso 0.50 1 calc PR B 2
C7B C 0.2392(12) 0.5748(11) -0.0045(6) 0.099(3) Uiso 0.50 1 d PD B 2
H7B H 0.2747 0.6252 0.0094 0.119 Uiso 0.50 1 calc PR B 2
C8B C 0.2055(11) 0.5007(10) 0.0428(6) 0.072(2) Uiso 0.50 1 d PD B 2
H8B H 0.2153 0.5049 0.0902 0.087 Uiso 0.50 1 calc PR B 2
C9B C 0.1583(10) 0.4220(9) 0.0210(4) 0.061(2) Uiso 0.50 1 d PD B 2
C10B C 0.1102(11) 0.3445(9) 0.0562(5) 0.0615(19) Uiso 0.50 1 d PD B 2
C1B C 0.0519(19) 0.2185(17) -0.1340(10) 0.167(6) Uiso 0.50 1 d P B 2
H1BA H 0.0130 0.2110 -0.1754 0.250 Uiso 0.50 1 calc PR B 2
H1BB H 0.0246 0.1843 -0.0947 0.250 Uiso 0.50 1 calc PR B 2
H1BC H 0.1314 0.1814 -0.1383 0.250 Uiso 0.50 1 calc PR B 2
C2B C 0.0348(18) 0.3186(18) -0.1261(9) 0.141(5) Uiso 0.50 1 d P B 2
H2BA H -0.0460 0.3558 -0.1246 0.169 Uiso 0.50 1 calc PR B 2
H2BB H 0.0627 0.3520 -0.1662 0.169 Uiso 0.50 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O4 2.294(4) . ?
Dy1 O6 2.296(3) . ?
Dy1 O3 2.299(3) . ?
Dy1 O5 2.304(4) . ?
Dy1 O2 2.339(4) . ?
Dy1 O1 2.351(3) . ?
Dy1 N2 2.568(4) . ?
Dy1 N0AA 2.592(4) . ?
F0AA C28 1.317(7) . ?
F1AA C28 1.319(7) . ?
F3 C28 1.318(7) . ?
F4 C14 1.322(7) . ?
F5 C14 1.325(7) . ?
F6 C14 1.299(7) . ?
O1 C13 1.271(6) . ?
O2 C11 1.264(6) . ?
O3 C25 1.266(5) . ?
O4 C27 1.267(6) . ?
O5 C41 1.272(6) . ?
O6 C39 1.258(5) . ?
N0AA C53 1.315(6) . ?
N0AA C49 1.358(6) . ?
N2 C44 1.323(6) . ?
N2 C48 1.339(6) . ?
N3 C55 1.329(7) . ?
N3 C57 1.394(8) . ?
N4 C54 1.337(6) . ?
N4 C56 1.341(9) . ?
N5 C37 1.336(5) . ?
N5 C36 1.393(6) . ?
N5 C30 1.458(6) . ?
N7 C23 1.347(5) . ?
N7 C18 1.377(6) . ?
N7 C21 1.452(5) . ?
C11 C0AA 1.408(8) . ?
C11 C10A 1.454(10) . ?
C11 C10B 1.465(10) . ?
C0AA C13 1.356(7) . ?
C13 C14 1.525(8) . ?
C15 C20 1.360(6) . ?
C15 C16 1.394(7) . ?
C16 C17 1.370(7) . ?
C17 C18 1.387(6) . ?
C18 C19 1.398(6) . ?
C19 C20 1.388(6) . ?
C19 C24 1.441(6) . ?
C21 C22 1.509(7) . ?
C23 C24 1.377(6) . ?
C24 C25 1.453(6) . ?
C25 C26 1.412(6) . ?
C26 C27 1.369(6) . ?
C27 C28 1.507(8) . ?
C29 C30 1.493(8) . ?
C31 C32 1.368(7) . ?
C31 C36 1.394(6) . ?
C32 C33 1.390(7) . ?
C33 C34 1.371(6) . ?
C34 C35 1.388(6) . ?
C35 C36 1.400(6) . ?
C35 C38 1.450(6) . ?
C37 C38 1.373(6) . ?
C38 C39 1.449(6) . ?
C39 C40 1.424(6) . ?
C40 C41 1.351(6) . ?
C41 C62 1.545(8) . ?
C44 C45 1.378(7) . ?
C45 C46 1.353(8) . ?
C46 C47 1.385(8) . ?
C47 C48 1.409(6) . ?
C47 C54 1.433(8) . ?
C48 C49 1.443(7) . ?
C49 C50 1.378(7) . ?
C50 C51 1.386(8) . ?
C50 C55 1.477(7) . ?
C51 C52 1.376(7) . ?
C52 C53 1.395(7) . ?
C54 C55 1.412(8) . ?
C56 C57 1.396(10) . ?
C56 C61 1.428(9) . ?
C57 C58 1.414(10) . ?
C58 C59 1.370(11) . ?
C59 C60 1.368(14) . ?
C60 C61 1.373(12) . ?
C62 F7 1.15(2) . ?
C62 F2 1.22(2) . ?
C62 F9 1.251(9) . ?
C62 F8 1.313(10) . ?
C62 F2AA 1.313(12) . ?
C62 F1 1.40(3) . ?
N6A C4A 1.379(12) . ?
N6A C3A 1.383(11) . ?
N6A C2A 1.491(18) . ?
C3A C10A 1.324(11) . ?
C4A C9A 1.359(11) . ?
C4A C6B 1.372(12) . ?
C6A C6B 1.389(15) . ?
C6A C7A 1.428(14) . ?
C7A C8A 1.402(11) . ?
C8A C9A 1.410(12) . ?
C9A C10A 1.421(11) . ?
C1A C2A 1.17(2) . ?
N6B C3B 1.350(11) . ?
N6B C4B 1.369(13) . ?
N6B C2B 1.58(2) . ?
C3B C10B 1.350(12) . ?
C4B C5B 1.360(12) . ?
C4B C9B 1.374(11) . ?
C5A C5B 1.379(15) . ?
C5A C7B 1.419(15) . ?
C7B C8B 1.413(12) . ?
C8B C9B 1.385(12) . ?
C9B C10B 1.427(11) . ?
C1B C2B 1.22(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
O4 Dy1 O6 89.76(12) . . ?
O4 Dy1 O3 72.94(12) . . ?
O6 Dy1 O3 78.54(11) . . ?
O4 Dy1 O5 82.35(13) . . ?
O6 Dy1 O5 72.86(11) . . ?
O3 Dy1 O5 142.02(12) . . ?
O4 Dy1 O2 138.14(12) . . ?
O6 Dy1 O2 116.25(12) . . ?
O3 Dy1 O2 140.82(13) . . ?
O5 Dy1 O2 75.69(14) . . ?
O4 Dy1 O1 148.53(11) . . ?
O6 Dy1 O1 81.64(11) . . ?
O3 Dy1 O1 75.68(11) . . ?
O5 Dy1 O1 122.91(12) . . ?
O2 Dy1 O1 71.43(12) . . ?
O4 Dy1 N2 70.19(13) . . ?
O6 Dy1 N2 145.93(13) . . ?
O3 Dy1 N2 118.63(12) . . ?
O5 Dy1 N2 77.26(13) . . ?
O2 Dy1 N2 70.45(13) . . ?
O1 Dy1 N2 129.39(13) . . ?
O4 Dy1 N0AA 97.96(12) . . ?
O6 Dy1 N0AA 150.10(12) . . ?
O3 Dy1 N0AA 76.27(12) . . ?
O5 Dy1 N0AA 136.67(12) . . ?
O2 Dy1 N0AA 75.97(13) . . ?
O1 Dy1 N0AA 76.76(12) . . ?
N2 Dy1 N0AA 62.66(14) . . ?
C13 O1 Dy1 130.9(3) . . ?
C11 O2 Dy1 133.3(3) . . ?
C25 O3 Dy1 138.2(3) . . ?
C27 O4 Dy1 131.2(3) . . ?
C41 O5 Dy1 133.9(3) . . ?
C39 O6 Dy1 139.2(3) . . ?
C53 N0AA C49 118.2(5) . . ?
C53 N0AA Dy1 122.8(3) . . ?
C49 N0AA Dy1 115.8(3) . . ?
C44 N2 C48 118.6(4) . . ?
C44 N2 Dy1 121.6(3) . . ?
C48 N2 Dy1 117.7(3) . . ?
C55 N3 C57 114.9(6) . . ?
C54 N4 C56 116.9(7) . . ?
C37 N5 C36 108.2(4) . . ?
C37 N5 C30 126.1(4) . . ?
C36 N5 C30 125.7(4) . . ?
C23 N7 C18 108.1(4) . . ?
C23 N7 C21 124.8(4) . . ?
C18 N7 C21 126.8(4) . . ?
O2 C11 C0AA 121.1(5) . . ?
O2 C11 C10A 106.7(6) . . ?
C0AA C11 C10A 132.0(7) . . ?
O2 C11 C10B 126.3(6) . . ?
C0AA C11 C10B 112.5(7) . . ?
C10A C11 C10B 20.9(5) . . ?
C13 C0AA C11 123.4(6) . . ?
O1 C13 C0AA 128.8(5) . . ?
O1 C13 C14 112.9(5) . . ?
C0AA C13 C14 118.2(6) . . ?
F6 C14 F4 107.7(6) . . ?
F6 C14 F5 107.5(6) . . ?
F4 C14 F5 103.4(6) . . ?
F6 C14 C13 114.4(6) . . ?
F4 C14 C13 111.9(6) . . ?
F5 C14 C13 111.2(6) . . ?
C20 C15 C16 121.1(5) . . ?
C17 C16 C15 121.1(5) . . ?
C16 C17 C18 117.8(5) . . ?
N7 C18 C17 129.6(4) . . ?
N7 C18 C19 109.2(4) . . ?
C17 C18 C19 121.3(5) . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 C24 134.6(4) . . ?
C18 C19 C24 105.7(4) . . ?
C15 C20 C19 119.0(4) . . ?
N7 C21 C22 111.6(4) . . ?
N7 C23 C24 110.8(4) . . ?
C23 C24 C19 106.2(4) . . ?
C23 C24 C25 127.1(4) . . ?
C19 C24 C25 126.7(4) . . ?
O3 C25 C26 122.0(4) . . ?
O3 C25 C24 116.0(4) . . ?
C26 C25 C24 122.0(4) . . ?
C27 C26 C25 122.2(5) . . ?
O4 C27 C26 128.5(5) . . ?
O4 C27 C28 113.0(5) . . ?
C26 C27 C28 118.5(5) . . ?
F0AA C28 F3 105.1(6) . . ?
F0AA C28 F1AA 105.3(6) . . ?
F3 C28 F1AA 108.4(6) . . ?
F0AA C28 C27 112.2(6) . . ?
F3 C28 C27 109.5(5) . . ?
F1AA C28 C27 115.8(5) . . ?
N5 C30 C29 112.3(5) . . ?
C32 C31 C36 117.7(5) . . ?
C31 C32 C33 120.8(5) . . ?
C34 C33 C32 121.7(5) . . ?
C33 C34 C35 118.8(4) . . ?
C34 C35 C36 119.1(4) . . ?
C34 C35 C38 134.8(4) . . ?
C36 C35 C38 106.1(4) . . ?
N5 C36 C31 129.8(4) . . ?
N5 C36 C35 108.3(4) . . ?
C31 C36 C35 121.9(5) . . ?
N5 C37 C38 111.7(4) . . ?
C37 C38 C39 128.7(4) . . ?
C37 C38 C35 105.7(4) . . ?
C39 C38 C35 125.5(4) . . ?
O6 C39 C40 122.0(4) . . ?
O6 C39 C38 117.5(4) . . ?
C40 C39 C38 120.5(4) . . ?
C41 C40 C39 122.4(5) . . ?
O5 C41 C40 129.0(4) . . ?
O5 C41 C62 112.2(5) . . ?
C40 C41 C62 118.8(5) . . ?
N2 C44 C45 123.6(6) . . ?
C46 C45 C44 117.9(6) . . ?
C45 C46 C47 120.9(5) . . ?
C46 C47 C48 117.2(5) . . ?
C46 C47 C54 124.2(5) . . ?
C48 C47 C54 118.5(6) . . ?
N2 C48 C47 121.6(5) . . ?
N2 C48 C49 117.4(4) . . ?
C47 C48 C49 121.0(5) . . ?
N0AA C49 C50 122.7(5) . . ?
N0AA C49 C48 117.3(5) . . ?
C50 C49 C48 120.0(5) . . ?
C49 C50 C51 117.8(5) . . ?
C49 C50 C55 120.2(6) . . ?
C51 C50 C55 122.0(6) . . ?
C52 C51 C50 120.1(6) . . ?
C51 C52 C53 117.9(6) . . ?
N0AA C53 C52 123.1(5) . . ?
N4 C54 C55 120.9(6) . . ?
N4 C54 C47 117.9(7) . . ?
C55 C54 C47 121.2(5) . . ?
N3 C55 C54 123.7(6) . . ?
N3 C55 C50 117.9(7) . . ?
C54 C55 C50 118.4(5) . . ?
N4 C56 C57 122.7(6) . . ?
N4 C56 C61 119.8(9) . . ?
C57 C56 C61 117.5(8) . . ?
N3 C57 C56 120.8(6) . . ?
N3 C57 C58 116.3(9) . . ?
C56 C57 C58 122.8(8) . . ?
C59 C58 C57 117.9(10) . . ?
C60 C59 C58 119.9(10) . . ?
C59 C60 C61 124.1(10) . . ?
C60 C61 C56 117.8(10) . . ?
F7 C62 F2 111(2) . . ?
F7 C62 F9 129.5(11) . . ?
F2 C62 F9 49.1(15) . . ?
F7 C62 F8 54.0(15) . . ?
F2 C62 F8 135.8(10) . . ?
F9 C62 F8 104.3(9) . . ?
F7 C62 F2AA 56.4(14) . . ?
F2 C62 F2AA 60.0(15) . . ?
F9 C62 F2AA 103.7(10) . . ?
F8 C62 F2AA 107.4(10) . . ?
F7 C62 F1 120.6(19) . . ?
F2 C62 F1 99.7(18) . . ?
F9 C62 F1 50.7(13) . . ?
F8 C62 F1 68.2(15) . . ?
F2AA C62 F1 147.6(10) . . ?
F7 C62 C41 113.2(10) . . ?
F2 C62 C41 109.3(10) . . ?
F9 C62 C41 117.3(7) . . ?
F8 C62 C41 114.8(6) . . ?
F2AA C62 C41 108.5(8) . . ?
F1 C62 C41 101.8(10) . . ?
C4A N6A C3A 105.7(9) . . ?
C4A N6A C2A 121.1(11) . . ?
C3A N6A C2A 133.0(13) . . ?
C10A C3A N6A 112.7(10) . . ?
C9A C4A C6B 130.9(12) . . ?
C9A C4A N6A 107.5(9) . . ?
C6B C4A N6A 121.2(10) . . ?
C6B C6A C7A 128.9(11) . . ?
C4A C6B C6A 107.6(11) . . ?
C8A C7A C6A 116.1(11) . . ?
C7A C8A C9A 118.4(10) . . ?
C4A C9A C8A 117.7(9) . . ?
C4A C9A C10A 109.6(10) . . ?
C8A C9A C10A 132.6(8) . . ?
C3A C10A C9A 104.1(8) . . ?
C3A C10A C11 119.9(9) . . ?
C9A C10A C11 135.4(9) . . ?
C1A C2A N6A 117.2(19) . . ?
C3B N6B C4B 109.3(8) . . ?
C3B N6B C2B 120.0(12) . . ?
C4B N6B C2B 128.8(11) . . ?
C10B C3B N6B 111.2(9) . . ?
C5B C4B N6B 125.3(11) . . ?
C5B C4B C9B 129.0(13) . . ?
N6B C4B C9B 105.4(9) . . ?
C5B C5A C7B 127.3(11) . . ?
C4B C5B C5A 110.9(11) . . ?
C8B C7B C5A 114.1(12) . . ?
C9B C8B C7B 122.2(10) . . ?
C4B C9B C8B 115.7(9) . . ?
C4B C9B C10B 110.0(9) . . ?
C8B C9B C10B 133.8(8) . . ?
C3B C10B C9B 103.8(8) . . ?
C3B C10B C11 135.6(9) . . ?
C9B C10B C11 120.6(8) . . ?
C1B C2B N6B 114.6(17) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.072
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 150 19 ' '
2 0.433 0.494 0.712 11 0 ' '
3 0.566 0.506 0.288 11 0 ' '
_platon_squeeze_details          ?
