# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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 1444570'
_audit_update_record             
;
2016-01-29 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
tris-(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octadionato-O,O')-(2,2'-bipyridine-N,N')-Dysprosium(III)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 Dy F21 N2 O6'
_chemical_formula_weight         1204.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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                   13.6094(4)
_cell_length_b                   20.4337(5)
_cell_length_c                   17.9312(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.986(4)
_cell_angle_gamma                90.00
_cell_volume                     4715.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    12419
_cell_measurement_theta_min      3.2130
_cell_measurement_theta_max      28.4110

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2380
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27681
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         26.02
_reflns_number_total             9130
_reflns_number_gt                7462
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0537P)²+14.5947P] 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         9130
_refine_ls_number_parameters     640
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.244823(17) 0.511338(11) 0.269538(13) 0.02999(9) Uani 1 1 d . . .
O4 O 0.2283(3) 0.52897(18) 0.3933(2) 0.0387(8) Uani 1 1 d . . .
O2 O 0.0691(3) 0.50309(18) 0.2488(2) 0.0391(8) Uani 1 1 d . . .
N2 N 0.2416(3) 0.3976(2) 0.3265(2) 0.0376(10) Uani 1 1 d . . .
O1 O 0.1704(3) 0.44625(18) 0.1579(2) 0.0398(8) Uani 1 1 d . . .
O3 O 0.4007(3) 0.55125(18) 0.3503(2) 0.0419(9) Uani 1 1 d . . .
F1 F -0.0897(3) 0.4606(2) 0.2983(2) 0.0680(11) Uani 1 1 d . . .
F2 F 0.5727(3) 0.5994(2) 0.3191(2) 0.0759(12) Uani 1 1 d . . .
F3 F -0.1822(3) 0.43778(19) 0.1791(3) 0.0707(11) Uani 1 1 d . . .
F4 F 0.4803(3) 0.6830(2) 0.3285(3) 0.0813(13) Uani 1 1 d . . .
F5 F 0.6046(3) 0.5653(2) 0.4654(3) 0.0800(13) Uani 1 1 d . . .
C15 C 0.2710(4) 0.5647(3) 0.4509(3) 0.0408(12) Uani 1 1 d . . .
C22 C -0.0044(4) 0.4683(3) 0.2035(3) 0.0372(11) Uani 1 1 d . . .
N1 N 0.3843(3) 0.4321(2) 0.2600(3) 0.0378(10) Uani 1 1 d . . .
C6 C 0.3038(4) 0.3497(2) 0.3157(3) 0.0405(12) Uani 1 1 d . . .
C16 C 0.2128(5) 0.5749(3) 0.5112(3) 0.0541(15) Uani 1 1 d . . .
C24 C -0.1477(5) 0.5468(3) 0.2108(5) 0.0639(19) Uani 1 1 d . . .
F6 F 0.5518(3) 0.6580(2) 0.4941(2) 0.0878(15) Uani 1 1 d . . .
C8 C 0.2189(6) 0.2714(3) 0.3711(4) 0.0632(18) Uani 1 1 d . . .
H8 H 0.2109 0.2277 0.3862 0.076 Uiso 1 1 calc R . .
C10 C 0.1710(4) 0.3833(3) 0.3601(3) 0.0462(13) Uani 1 1 d . . .
H10 H 0.1283 0.4174 0.3686 0.055 Uiso 1 1 calc R . .
F7 F -0.2837(4) 0.5280(3) 0.2575(4) 0.118(2) Uani 1 1 d . . .
C19 C 0.0834(5) 0.3747(3) 0.0519(4) 0.0531(15) Uani 1 1 d . . .
C23 C -0.1053(4) 0.4770(3) 0.2229(4) 0.0443(13) Uani 1 1 d . . .
C20 C 0.0869(5) 0.4187(3) 0.1217(3) 0.0432(13) Uani 1 1 d . . .
C12 C 0.5344(4) 0.6130(3) 0.4360(3) 0.0469(13) Uani 1 1 d . . .
C14 C 0.3673(4) 0.5955(3) 0.4624(3) 0.0432(12) Uani 1 1 d . . .
H14 H 0.3936 0.6246 0.5056 0.052 Uiso 1 1 calc R . .
C13 C 0.4241(4) 0.5846(3) 0.4129(3) 0.0371(11) Uani 1 1 d . . .
C21 C -0.0039(4) 0.4274(3) 0.1435(3) 0.0444(13) Uani 1 1 d . . .
H21 H -0.0654 0.4042 0.1157 0.053 Uiso 1 1 calc R . .
C5 C 0.3831(4) 0.3687(3) 0.2798(3) 0.0396(12) Uani 1 1 d . . .
C2 C 0.5264(5) 0.4097(3) 0.2129(4) 0.0589(17) Uani 1 1 d . . .
H2 H 0.5751 0.4256 0.1895 0.071 Uiso 1 1 calc R . .
C9 C 0.1569(5) 0.3200(3) 0.3836(4) 0.0581(17) Uani 1 1 d . . .
H9 H 0.1056 0.3108 0.4076 0.070 Uiso 1 1 calc R . .
C7 C 0.2924(5) 0.2858(3) 0.3368(4) 0.0545(15) Uani 1 1 d . . .
H7 H 0.3352 0.2522 0.3275 0.065 Uiso 1 1 calc R . .
C3 C 0.5248(5) 0.3455(4) 0.2326(5) 0.070(2) Uani 1 1 d . . .
H3 H 0.5721 0.3154 0.2224 0.084 Uiso 1 1 calc R . .
C11 C 0.5599(4) 0.6451(3) 0.3683(4) 0.0499(14) Uani 1 1 d . . .
C4 C 0.4541(5) 0.3249(3) 0.2674(4) 0.0607(17) Uani 1 1 d . . .
H4 H 0.4538 0.2805 0.2830 0.073 Uiso 1 1 calc R . .
C17 C 0.2874(7) 0.5814(4) 0.5944(4) 0.078(2) Uani 1 1 d . . .
H17A H 0.3255 0.6227 0.5995 0.118 Uiso 1 1 calc R . .
H17B H 0.3365 0.5448 0.6059 0.118 Uiso 1 1 calc R . .
H17C H 0.2484 0.5809 0.6317 0.118 Uiso 1 1 calc R . .
F8 F -0.2775(4) 0.6218(2) 0.2060(4) 0.1059(18) Uani 1 1 d . . .
C1 C 0.4550(4) 0.4511(3) 0.2282(4) 0.0472(13) Uani 1 1 d . . .
H1 H 0.4566 0.4960 0.2150 0.057 Uiso 1 1 calc R . .
C25 C -0.2535(6) 0.5596(4) 0.2117(7) 0.086(3) Uani 1 1 d . . .
C18 C 0.1893(6) 0.3714(4) 0.0416(4) 0.080(2) Uani 1 1 d . . .
H18A H 0.2122 0.4157 0.0342 0.120 Uiso 1 1 calc R . .
H18B H 0.1852 0.3447 -0.0047 0.120 Uiso 1 1 calc R . .
H18C H 0.2392 0.3518 0.0886 0.120 Uiso 1 1 calc R . .
O6 O 0.1967(3) 0.62055(17) 0.2629(2) 0.0402(8) Uani 1 1 d . . .
O5 O 0.2936(3) 0.55968(18) 0.1697(2) 0.0451(9) Uani 1 1 d . . .
F9 F -0.1238(5) 0.5777(3) 0.1565(4) 0.131(3) Uani 1 1 d . . .
C28 C 0.1990(4) 0.6708(3) 0.2247(3) 0.0398(12) Uani 1 1 d . . .
F10 F -0.0886(4) 0.5813(3) 0.2806(4) 0.1125(19) Uani 1 1 d . . .
C29 C 0.1548(4) 0.7330(3) 0.2494(4) 0.0444(13) Uani 1 1 d . . .
C27 C 0.2408(5) 0.6713(3) 0.1620(4) 0.0532(15) Uani 1 1 d . . .
H27 H 0.2415 0.7113 0.1351 0.064 Uiso 1 1 calc R . .
C26 C 0.2803(5) 0.6160(3) 0.1385(4) 0.0546(15) Uani 1 1 d . . .
C31 C 0.0045(6) 0.4037(5) -0.0233(4) 0.080(2) Uani 1 1 d . . .
H31A H -0.0635 0.4075 -0.0160 0.120 Uiso 1 1 calc R . .
H31B H -0.0010 0.3749 -0.0682 0.120 Uiso 1 1 calc R . .
H31C H 0.0281 0.4471 -0.0334 0.120 Uiso 1 1 calc R . .
C30 C 0.1431(8) 0.5161(5) 0.5087(6) 0.107(4) Uani 1 1 d . . .
H30A H 0.1831 0.4757 0.5118 0.161 Uiso 1 1 calc R . .
H30B H 0.0846 0.5166 0.4593 0.161 Uiso 1 1 calc R . .
H30C H 0.1167 0.5180 0.5534 0.161 Uiso 1 1 calc R . .
F11 F 0.7396(3) 0.6550(3) 0.4350(3) 0.0932(15) Uani 1 1 d . . .
F12 F 0.6781(3) 0.7059(3) 0.3269(3) 0.0900(14) Uani 1 1 d . . .
F13 F 0.2941(5) 0.5656(3) 0.0221(3) 0.110(2) Uani 1 1 d . . .
F14 F 0.2610(4) 0.6662(3) 0.0131(3) 0.109(2) Uani 1 1 d . . .
F15 F 0.6476(5) 0.7406(3) 0.4291(4) 0.1124(19) Uani 1 1 d . . .
C38 C 0.2290(5) 0.7527(4) 0.3304(4) 0.0653(18) Uani 1 1 d . . .
H38A H 0.2966 0.7644 0.3259 0.098 Uiso 1 1 calc R . .
H38B H 0.2374 0.7160 0.3672 0.098 Uiso 1 1 calc R . .
H38C H 0.2003 0.7905 0.3501 0.098 Uiso 1 1 calc R . .
C39 C 0.0477(5) 0.7158(3) 0.2549(5) 0.0638(18) Uani 1 1 d . . .
H39A H 0.0212 0.7529 0.2773 0.096 Uiso 1 1 calc R . .
H39B H 0.0537 0.6774 0.2888 0.096 Uiso 1 1 calc R . .
H39C H -0.0004 0.7061 0.2021 0.096 Uiso 1 1 calc R . .
C33 C 0.3132(6) 0.6212(4) 0.0634(4) 0.0627(17) Uani 1 1 d . . .
F16 F 0.4817(4) 0.5966(5) 0.1352(4) 0.185(4) Uani 1 1 d DU . .
F18 F -0.3164(5) 0.5345(4) 0.1364(5) 0.162(3) Uani 1 1 d . . .
C40 C 0.6583(6) 0.6879(4) 0.3913(4) 0.0666(19) Uani 1 1 d . . .
C37 C 0.1429(6) 0.7886(3) 0.1909(5) 0.074(2) Uani 1 1 d . . .
H37A H 0.2117 0.8026 0.1908 0.111 Uiso 1 1 calc R . .
H37B H 0.1075 0.8254 0.2062 0.111 Uiso 1 1 calc R . .
H37C H 0.1019 0.7737 0.1380 0.111 Uiso 1 1 calc R . .
F19 F 0.4419(6) 0.6945(4) 0.1157(6) 0.188(4) Uani 1 1 d DU . .
C34 C 0.4253(6) 0.6347(4) 0.0816(5) 0.078(2) Uani 1 1 d D . .
C36 C 0.1519(9) 0.6383(6) 0.4879(6) 0.132(5) Uani 1 1 d . . .
H36A H 0.1091 0.6453 0.5218 0.197 Uiso 1 1 calc R . .
H36B H 0.1070 0.6355 0.4327 0.197 Uiso 1 1 calc R . .
H36C H 0.2004 0.6749 0.4940 0.197 Uiso 1 1 calc R . .
C32 C 0.0489(11) 0.3061(4) 0.0681(7) 0.128(5) Uani 1 1 d . . .
H32A H 0.0964 0.2898 0.1183 0.192 Uiso 1 1 calc R . .
H32B H 0.0502 0.2764 0.0254 0.192 Uiso 1 1 calc R . .
H32C H -0.0217 0.3082 0.0708 0.192 Uiso 1 1 calc R . .
F22 F 0.5660(5) 0.6543(4) 0.0365(4) 0.150(3) Uani 1 1 d DU . .
F20 F 0.4172(5) 0.6642(7) -0.0452(5) 0.246(6) Uani 1 1 d DU . .
C41 C 0.4712(7) 0.6409(6) 0.0160(5) 0.094(3) Uani 1 1 d D . .
F21 F 0.4759(9) 0.5798(6) -0.0100(6) 0.233(6) 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 O3 2.294(3) . ?
Dy1 O2 2.305(4) . ?
Dy1 O6 2.318(3) . ?
Dy1 O5 2.323(3) . ?
Dy1 O4 2.331(3) . ?
Dy1 O1 2.342(3) . ?
Dy1 N1 2.542(4) . ?
Dy1 N2 2.544(4) . ?
O4 C15 1.243(6) . ?
O2 C22 1.279(6) . ?
N2 C10 1.323(7) . ?
N2 C6 1.350(7) . ?
O1 C20 1.244(6) . ?
O3 C13 1.262(6) . ?
F1 C23 1.342(7) . ?
F2 C11 1.334(7) . ?
F3 C23 1.349(7) . ?
F4 C11 1.335(7) . ?
F5 C12 1.346(7) . ?
C15 C14 1.407(8) . ?
C15 C16 1.549(7) . ?
C22 C21 1.365(7) . ?
C22 C23 1.531(7) . ?
N1 C1 1.327(7) . ?
N1 C5 1.345(7) . ?
C6 C7 1.382(8) . ?
C6 C5 1.477(8) . ?
C16 C17 1.512(9) . ?
C16 C30 1.522(10) . ?
C16 C36 1.522(11) . ?
C24 F9 1.287(8) . ?
C24 F10 1.433(9) . ?
C24 C25 1.469(9) . ?
C24 C23 1.527(9) . ?
F6 C12 1.352(7) . ?
C8 C7 1.365(9) . ?
C8 C9 1.369(10) . ?
C10 C9 1.392(8) . ?
F7 C25 1.215(9) . ?
C19 C18 1.514(9) . ?
C19 C20 1.530(7) . ?
C19 C32 1.535(11) . ?
C19 C31 1.542(10) . ?
C20 C21 1.423(8) . ?
C12 C11 1.516(8) . ?
C12 C13 1.535(7) . ?
C14 C13 1.373(7) . ?
C5 C4 1.387(8) . ?
C2 C3 1.361(10) . ?
C2 C1 1.380(8) . ?
C3 C4 1.372(10) . ?
C11 C40 1.540(9) . ?
F8 C25 1.308(9) . ?
C25 F18 1.437(12) . ?
O6 C28 1.240(6) . ?
O5 C26 1.266(7) . ?
C28 C27 1.416(8) . ?
C28 C29 1.531(7) . ?
C29 C37 1.519(9) . ?
C29 C38 1.530(9) . ?
C29 C39 1.533(8) . ?
C27 C26 1.376(9) . ?
C26 C33 1.556(9) . ?
F11 C40 1.313(8) . ?
F12 C40 1.320(8) . ?
F13 C33 1.335(8) . ?
F14 C33 1.320(8) . ?
F15 C40 1.307(9) . ?
C33 C34 1.477(10) . ?
F16 C34 1.281(8) . ?
F19 C34 1.352(9) . ?
C34 C41 1.505(11) . ?
F22 C41 1.251(9) . ?
F20 C41 1.203(9) . ?
C41 F21 1.342(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O2 145.66(12) . . ?
O3 Dy1 O6 82.97(14) . . ?
O2 Dy1 O6 78.53(13) . . ?
O3 Dy1 O5 84.14(14) . . ?
O2 Dy1 O5 116.69(14) . . ?
O6 Dy1 O5 72.43(12) . . ?
O3 Dy1 O4 72.52(12) . . ?
O2 Dy1 O4 75.40(13) . . ?
O6 Dy1 O4 77.68(13) . . ?
O5 Dy1 O4 143.96(13) . . ?
O3 Dy1 O1 142.73(12) . . ?
O2 Dy1 O1 71.52(12) . . ?
O6 Dy1 O1 117.82(13) . . ?
O5 Dy1 O1 74.65(13) . . ?
O4 Dy1 O1 138.85(12) . . ?
O3 Dy1 N1 73.24(13) . . ?
O2 Dy1 N1 134.52(13) . . ?
O6 Dy1 N1 144.51(13) . . ?
O5 Dy1 N1 79.17(13) . . ?
O4 Dy1 N1 117.89(14) . . ?
O1 Dy1 N1 72.90(13) . . ?
O3 Dy1 N2 101.80(14) . . ?
O2 Dy1 N2 81.09(13) . . ?
O6 Dy1 N2 149.13(13) . . ?
O5 Dy1 N2 138.10(13) . . ?
O4 Dy1 N2 74.89(13) . . ?
O1 Dy1 N2 76.43(13) . . ?
N1 Dy1 N2 63.65(14) . . ?
C15 O4 Dy1 135.9(3) . . ?
C22 O2 Dy1 134.4(3) . . ?
C10 N2 C6 119.1(5) . . ?
C10 N2 Dy1 119.7(4) . . ?
C6 N2 Dy1 120.8(3) . . ?
C20 O1 Dy1 140.4(3) . . ?
C13 O3 Dy1 131.9(3) . . ?
O4 C15 C14 123.1(5) . . ?
O4 C15 C16 116.9(5) . . ?
C14 C15 C16 120.1(5) . . ?
O2 C22 C21 129.6(5) . . ?
O2 C22 C23 111.4(4) . . ?
C21 C22 C23 119.0(5) . . ?
C1 N1 C5 117.8(5) . . ?
C1 N1 Dy1 120.4(4) . . ?
C5 N1 Dy1 121.6(3) . . ?
N2 C6 C7 121.0(5) . . ?
N2 C6 C5 117.0(5) . . ?
C7 C6 C5 122.1(5) . . ?
C17 C16 C30 108.1(7) . . ?
C17 C16 C36 109.1(7) . . ?
C30 C16 C36 112.7(8) . . ?
C17 C16 C15 111.6(5) . . ?
C30 C16 C15 109.2(5) . . ?
C36 C16 C15 106.2(5) . . ?
F9 C24 F10 102.2(6) . . ?
F9 C24 C25 114.3(7) . . ?
F10 C24 C25 100.1(7) . . ?
F9 C24 C23 112.8(5) . . ?
F10 C24 C23 104.9(6) . . ?
C25 C24 C23 119.4(6) . . ?
C7 C8 C9 119.9(6) . . ?
N2 C10 C9 122.4(6) . . ?
C18 C19 C20 110.4(5) . . ?
C18 C19 C32 110.1(7) . . ?
C20 C19 C32 108.2(5) . . ?
C18 C19 C31 109.2(6) . . ?
C20 C19 C31 108.5(5) . . ?
C32 C19 C31 110.3(7) . . ?
F1 C23 F3 106.0(5) . . ?
F1 C23 C24 107.7(5) . . ?
F3 C23 C24 106.6(5) . . ?
F1 C23 C22 109.9(5) . . ?
F3 C23 C22 112.5(5) . . ?
C24 C23 C22 113.7(5) . . ?
O1 C20 C21 121.9(5) . . ?
O1 C20 C19 118.2(5) . . ?
C21 C20 C19 119.9(5) . . ?
F5 C12 F6 105.5(5) . . ?
F5 C12 C11 107.9(5) . . ?
F6 C12 C11 107.1(5) . . ?
F5 C12 C13 109.9(5) . . ?
F6 C12 C13 112.1(5) . . ?
C11 C12 C13 113.9(5) . . ?
C13 C14 C15 121.8(5) . . ?
O3 C13 C14 129.0(5) . . ?
O3 C13 C12 112.8(4) . . ?
C14 C13 C12 118.1(5) . . ?
C22 C21 C20 121.4(5) . . ?
N1 C5 C4 120.8(5) . . ?
N1 C5 C6 116.1(5) . . ?
C4 C5 C6 123.1(5) . . ?
C3 C2 C1 117.9(6) . . ?
C8 C9 C10 118.1(6) . . ?
C8 C7 C6 119.4(6) . . ?
C2 C3 C4 119.1(6) . . ?
F2 C11 F4 108.1(5) . . ?
F2 C11 C12 109.9(5) . . ?
F4 C11 C12 108.8(5) . . ?
F2 C11 C40 106.6(5) . . ?
F4 C11 C40 107.2(5) . . ?
C12 C11 C40 115.9(5) . . ?
C3 C4 C5 120.2(6) . . ?
N1 C1 C2 124.3(6) . . ?
F7 C25 F8 115.9(8) . . ?
F7 C25 F18 102.5(8) . . ?
F8 C25 F18 102.4(8) . . ?
F7 C25 C24 117.5(7) . . ?
F8 C25 C24 113.1(7) . . ?
F18 C25 C24 102.3(8) . . ?
C28 O6 Dy1 140.1(3) . . ?
C26 O5 Dy1 133.7(4) . . ?
O6 C28 C27 122.3(5) . . ?
O6 C28 C29 116.4(5) . . ?
C27 C28 C29 121.3(5) . . ?
C37 C29 C38 110.3(6) . . ?
C37 C29 C28 112.7(5) . . ?
C38 C29 C28 107.0(5) . . ?
C37 C29 C39 109.0(5) . . ?
C38 C29 C39 110.3(5) . . ?
C28 C29 C39 107.5(5) . . ?
C26 C27 C28 122.3(5) . . ?
O5 C26 C27 128.8(6) . . ?
O5 C26 C33 113.9(6) . . ?
C27 C26 C33 117.3(6) . . ?
F14 C33 F13 104.5(6) . . ?
F14 C33 C34 108.0(6) . . ?
F13 C33 C34 106.4(7) . . ?
F14 C33 C26 113.3(6) . . ?
F13 C33 C26 111.2(6) . . ?
C34 C33 C26 112.9(6) . . ?
F15 C40 F11 109.0(7) . . ?
F15 C40 F12 108.3(6) . . ?
F11 C40 F12 107.0(6) . . ?
F15 C40 C11 111.9(6) . . ?
F11 C40 C11 111.1(6) . . ?
F12 C40 C11 109.4(6) . . ?
F16 C34 F19 103.8(9) . . ?
F16 C34 C33 112.1(7) . . ?
F19 C34 C33 106.1(7) . . ?
F16 C34 C41 109.7(7) . . ?
F19 C34 C41 103.1(8) . . ?
C33 C34 C41 120.3(7) . . ?
F20 C41 F22 116.5(9) . . ?
F20 C41 F21 97.7(11) . . ?
F22 C41 F21 98.4(9) . . ?
F20 C41 C34 117.4(8) . . ?
F22 C41 C34 116.1(8) . . ?
F21 C41 C34 105.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.737
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.109
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_12dec13c
_database_code_depnum_ccdc_archive 'CCDC 1444571'
_audit_update_record             
;
2016-01-29 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
tris-(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octadionato-O,O')-(1,10-phenanthroline-N,N')-Dysprosium(III)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H38 Dy F21 N2 O6'
_chemical_formula_weight         1228.24

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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                   14.0899(3)
_cell_length_b                   19.8329(3)
_cell_length_c                   17.4263(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.091(2)
_cell_angle_gamma                90.00
_cell_volume                     4761.64(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.96(11)
_cell_measurement_reflns_used    20377
_cell_measurement_theta_min      2.9224
_cell_measurement_theta_max      28.2811

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2428
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_min  0.80853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      119.96(11)
_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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55512
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         28.34
_reflns_number_total             10647
_reflns_number_gt                8016
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1026P)²+32.8641P] 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         10647
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002

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 0.22279(2) 0.554137(15) 0.718161(17) 0.03653(13) Uani 1 1 d . . .
N2 N 0.1975(5) 0.5562(3) 0.5681(3) 0.0393(13) Uani 1 1 d . . .
O6 O 0.2973(4) 0.6032(3) 0.8354(3) 0.0468(12) Uani 1 1 d . . .
O2 O 0.0826(4) 0.5807(3) 0.7644(3) 0.0471(12) Uani 1 1 d . . .
O4 O 0.3690(4) 0.5912(3) 0.6954(3) 0.0519(13) Uani 1 1 d . . .
O1 O 0.1792(4) 0.6636(2) 0.6799(3) 0.0414(11) Uani 1 1 d . . .
F3 F 0.2940(4) 0.7856(3) 0.6705(4) 0.0740(16) Uani 1 1 d . . .
N1 N 0.0967(4) 0.4720(3) 0.6444(3) 0.0409(13) Uani 1 1 d . . .
F1 F 0.1211(4) 0.7701(2) 0.5854(3) 0.0650(14) Uani 1 1 d . . .
F2 F 0.0527(4) 0.8158(3) 0.6724(4) 0.0764(16) Uani 1 1 d . . .
C15 C 0.1204(5) 0.7056(4) 0.6989(4) 0.0425(16) Uani 1 1 d . . .
O5 O 0.2142(5) 0.4759(3) 0.8151(3) 0.0600(16) Uani 1 1 d . . .
F7 F 0.1620(7) 0.9196(3) 0.7237(4) 0.102(2) Uani 1 1 d . . .
O3 O 0.3030(5) 0.4592(3) 0.6876(4) 0.0549(14) Uani 1 1 d . . .
C8 C 0.1615(7) 0.4884(4) 0.4506(4) 0.053(2) Uani 1 1 d . . .
C12 C 0.1543(5) 0.5016(3) 0.5288(4) 0.0394(15) Uani 1 1 d . . .
F5 F 0.1853(6) 0.9027(3) 0.6083(4) 0.0850(19) Uani 1 1 d . . .
C5 C 0.0995(6) 0.4574(3) 0.5690(4) 0.0423(16) Uani 1 1 d . . .
C4 C 0.0503(6) 0.4017(4) 0.5288(5) 0.0507(19) Uani 1 1 d . . .
C16 C 0.1268(6) 0.7756(4) 0.6622(5) 0.0524(19) Uani 1 1 d . . .
C3 C -0.0034(7) 0.3609(4) 0.5701(6) 0.062(3) Uani 1 1 d . . .
H3 H -0.0374 0.3239 0.5457 0.074 Uiso 1 1 calc R . .
F6 F 0.3071(7) 0.9142(4) 0.7035(5) 0.110(3) Uani 1 1 d . . .
C6 C 0.0594(8) 0.3891(4) 0.4493(5) 0.063(3) Uani 1 1 d . . .
H6 H 0.0281 0.3518 0.4230 0.076 Uiso 1 1 calc R . .
C14 C 0.0552(6) 0.6966(4) 0.7462(5) 0.0522(19) Uani 1 1 d . . .
H14 H 0.0198 0.7336 0.7572 0.063 Uiso 1 1 calc R . .
C11 C 0.2459(6) 0.5975(4) 0.5317(4) 0.0491(18) Uani 1 1 d . . .
H11 H 0.2746 0.6353 0.5585 0.059 Uiso 1 1 calc R . .
F4 F 0.2395(5) 0.8044(3) 0.7767(3) 0.0792(17) Uani 1 1 d . . .
C1 C 0.0453(6) 0.4316(4) 0.6814(5) 0.0496(18) Uani 1 1 d . . .
H1 H 0.0429 0.4408 0.7333 0.060 Uiso 1 1 calc R . .
C19 C -0.0276(7) 0.6294(5) 0.8380(5) 0.060(2) Uani 1 1 d . . .
C17 C 0.2203(7) 0.8110(4) 0.6980(5) 0.054(2) Uani 1 1 d . . .
C10 C 0.2567(8) 0.5875(5) 0.4544(5) 0.064(2) Uani 1 1 d . . .
H10 H 0.2919 0.6179 0.4308 0.077 Uiso 1 1 calc R . .
C2 C -0.0055(7) 0.3754(4) 0.6441(5) 0.058(2) Uani 1 1 d . . .
H2 H -0.0408 0.3482 0.6715 0.069 Uiso 1 1 calc R . .
C7 C 0.1111(8) 0.4290(5) 0.4124(5) 0.066(3) Uani 1 1 d . . .
H7 H 0.1154 0.4189 0.3611 0.079 Uiso 1 1 calc R . .
C9 C 0.2149(8) 0.5327(5) 0.4145(5) 0.067(3) Uani 1 1 d . . .
H9 H 0.2220 0.5248 0.3634 0.080 Uiso 1 1 calc R . .
C18 C 0.2198(10) 0.8895(5) 0.6822(7) 0.077(3) Uani 1 1 d . . .
C13 C 0.0396(6) 0.6341(5) 0.7788(5) 0.051(2) Uani 1 1 d . . .
C24 C 0.0345(8) 0.6461(7) 0.9182(6) 0.087(4) Uani 1 1 d . . .
H24A H -0.0018 0.6372 0.9580 0.130 Uiso 1 1 calc R . .
H24B H 0.0524 0.6929 0.9198 0.130 Uiso 1 1 calc R . .
H24C H 0.0920 0.6187 0.9274 0.130 Uiso 1 1 calc R . .
C23 C -0.0702(9) 0.5601(5) 0.8347(7) 0.075(3) Uani 1 1 d . . .
H23A H -0.0190 0.5273 0.8421 0.113 Uiso 1 1 calc R . .
H23B H -0.1126 0.5532 0.7845 0.113 Uiso 1 1 calc R . .
H23C H -0.1063 0.5552 0.8753 0.113 Uiso 1 1 calc R . .
C22 C 0.3181(7) 0.5874(5) 0.9075(5) 0.064(2) Uani 1 1 d . . .
C20 C 0.2347(8) 0.4788(6) 0.8894(5) 0.066(2) Uani 1 1 d . . .
C21 C 0.2866(8) 0.5276(6) 0.9380(5) 0.072(3) Uani 1 1 d . . .
H21 H 0.3009 0.5206 0.9920 0.086 Uiso 1 1 calc R . .
C25 C 0.3776(7) 0.6431(6) 0.9607(5) 0.072(3) Uani 1 1 d . . .
C29 C -0.1101(8) 0.6809(6) 0.8190(8) 0.084(3) Uani 1 1 d . . .
H29A H -0.1540 0.6744 0.8538 0.125 Uiso 1 1 calc R . .
H29B H -0.1445 0.6751 0.7658 0.125 Uiso 1 1 calc R . .
H29C H -0.0837 0.7257 0.8257 0.125 Uiso 1 1 calc R . .
C27 C 0.3686(9) 0.4440(6) 0.6604(8) 0.081(3) Uani 1 1 d . . .
C26 C 0.4314(9) 0.5612(6) 0.6624(7) 0.075(3) Uani 1 1 d . . .
C28 C 0.3903(9) 0.3704(6) 0.6404(8) 0.086(3) Uani 1 1 d . . .
C33 C 0.2194(8) 0.3500(5) 0.8929(6) 0.069(3) Uani 1 1 d . . .
C30 C 0.4368(9) 0.4941(7) 0.6411(8) 0.089(4) Uani 1 1 d . . .
H30 H 0.4842 0.4807 0.6143 0.107 Uiso 1 1 calc R . .
C32 C 0.1949(9) 0.4185(6) 0.9266(6) 0.073(3) Uani 1 1 d . . .
C31 C 0.3046(12) 0.3268(7) 0.6543(10) 0.110(5) Uani 1 1 d . . .
H31A H 0.3175 0.2802 0.6456 0.165 Uiso 1 1 calc R . .
H31B H 0.2462 0.3403 0.6187 0.165 Uiso 1 1 calc R . .
H31C H 0.2969 0.3327 0.7074 0.165 Uiso 1 1 calc R . .
F11 F 0.1641(5) 0.3367(4) 0.8212(3) 0.0853(18) Uani 1 1 d . . .
F9 F 0.1014(5) 0.4169(4) 0.9115(4) 0.096(2) Uani 1 1 d . . .
F10 F 0.3161(5) 0.3526(4) 0.8861(5) 0.104(2) Uani 1 1 d . . .
F14 F 0.2237(7) 0.2326(4) 0.9041(6) 0.115(3) Uani 1 1 d . . .
F13 F 0.1220(6) 0.2841(4) 0.9589(5) 0.107(2) Uani 1 1 d . . .
F18 F 0.5185(6) 0.6824(4) 0.7494(6) 0.117(3) Uani 1 1 d . . .
F8 F 0.2282(7) 0.4174(5) 1.0055(4) 0.121(3) Uani 1 1 d . . .
F16 F 0.4671(6) 0.6647(6) 0.6037(6) 0.151(4) Uani 1 1 d . . .
F17 F 0.5691(7) 0.5795(6) 0.6065(6) 0.135(3) Uani 1 1 d . . .
F15 F 0.6425(6) 0.6784(5) 0.6928(7) 0.142(4) Uani 1 1 d . . .
F12 F 0.2725(8) 0.2894(5) 1.0100(5) 0.142(4) Uani 1 1 d . . .
C34 C 0.2074(10) 0.2884(6) 0.9435(8) 0.088(4) Uani 1 1 d . . .
C36 C 0.3091(12) 0.6992(7) 0.9650(8) 0.107(5) Uani 1 1 d . . .
H36A H 0.2582 0.6834 0.9895 0.161 Uiso 1 1 calc R . .
H36B H 0.2816 0.7149 0.9131 0.161 Uiso 1 1 calc R . .
H36C H 0.3432 0.7354 0.9954 0.161 Uiso 1 1 calc R . .
C38 C 0.5716(8) 0.6402(7) 0.7169(9) 0.091(4) Uani 1 1 d . . .
C35 C 0.4174(12) 0.6136(9) 1.0441(8) 0.121(6) Uani 1 1 d . . .
H35A H 0.4502 0.6484 1.0778 0.182 Uiso 1 1 calc R . .
H35B H 0.4620 0.5777 1.0408 0.182 Uiso 1 1 calc R . .
H35C H 0.3644 0.5965 1.0652 0.182 Uiso 1 1 calc R . .
C39 C 0.6235(10) 0.5907(10) 0.7769(11) 0.118(6) Uani 1 1 d . . .
C37 C 0.5116(9) 0.6094(9) 0.6445(8) 0.102(5) Uani 1 1 d . . .
F21 F 0.5634(6) 0.5511(5) 0.8024(6) 0.124(3) Uani 1 1 d . . .
F20 F 0.6839(8) 0.5515(6) 0.7481(9) 0.163(5) Uani 1 1 d . . .
F19 F 0.6733(7) 0.6263(7) 0.8371(7) 0.162(5) Uani 1 1 d . . .
C40 C 0.4891(13) 0.3500(8) 0.6874(12) 0.143(7) Uani 1 1 d . . .
H40A H 0.5370 0.3819 0.6785 0.215 Uiso 1 1 calc R . .
H40B H 0.5054 0.3059 0.6712 0.215 Uiso 1 1 calc R . .
H40C H 0.4877 0.3492 0.7422 0.215 Uiso 1 1 calc R . .
C42 C 0.4611(14) 0.6625(12) 0.9257(10) 0.171(10) Uani 1 1 d . . .
H42A H 0.4789 0.7084 0.9392 0.257 Uiso 1 1 calc R . .
H42B H 0.4433 0.6582 0.8696 0.257 Uiso 1 1 calc R . .
H42C H 0.5152 0.6335 0.9456 0.257 Uiso 1 1 calc R . .
C41 C 0.390(2) 0.3685(10) 0.5540(12) 0.178(10) Uani 1 1 d . . .
H41A H 0.4271 0.4058 0.5408 0.267 Uiso 1 1 calc R . .
H41B H 0.3245 0.3716 0.5246 0.267 Uiso 1 1 calc R . .
H41C H 0.4185 0.3270 0.5416 0.267 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O4 2.299(5) . ?
Dy1 O6 2.307(5) . ?
Dy1 O5 2.314(5) . ?
Dy1 O3 2.315(6) . ?
Dy1 O1 2.315(5) . ?
Dy1 O2 2.343(5) . ?
Dy1 N1 2.551(6) . ?
Dy1 N2 2.565(6) . ?
N2 C11 1.312(10) . ?
N2 C12 1.355(9) . ?
O6 C22 1.269(10) . ?
O2 C13 1.272(10) . ?
O4 C26 1.292(12) . ?
O1 C15 1.267(9) . ?
F3 C17 1.330(10) . ?
N1 C1 1.334(10) . ?
N1 C5 1.354(9) . ?
F1 C16 1.329(9) . ?
F2 C16 1.354(9) . ?
C15 C14 1.367(11) . ?
C15 C16 1.540(11) . ?
O5 C20 1.268(10) . ?
F7 C18 1.338(13) . ?
O3 C27 1.163(14) . ?
C8 C9 1.391(14) . ?
C8 C12 1.411(10) . ?
C8 C7 1.462(13) . ?
C12 C5 1.443(11) . ?
F5 C18 1.304(13) . ?
C5 C4 1.410(10) . ?
C4 C3 1.405(13) . ?
C4 C6 1.439(12) . ?
C16 C17 1.507(13) . ?
C3 C2 1.328(14) . ?
F6 C18 1.303(14) . ?
C6 C7 1.330(15) . ?
C14 C13 1.400(12) . ?
C11 C10 1.400(11) . ?
F4 C17 1.348(9) . ?
C1 C2 1.408(11) . ?
C19 C23 1.497(13) . ?
C19 C24 1.523(13) . ?
C19 C29 1.531(15) . ?
C19 C13 1.542(10) . ?
C17 C18 1.580(13) . ?
C10 C9 1.356(15) . ?
C22 C21 1.409(14) . ?
C22 C25 1.567(12) . ?
C20 C21 1.389(14) . ?
C20 C32 1.523(15) . ?
C25 C36 1.485(18) . ?
C25 C42 1.484(17) . ?
C25 C35 1.559(18) . ?
C27 C30 1.469(17) . ?
C27 C28 1.547(16) . ?
C26 C30 1.389(16) . ?
C26 C37 1.559(16) . ?
C28 C41 1.50(2) . ?
C28 C40 1.516(19) . ?
C28 C31 1.546(19) . ?
C33 F11 1.352(12) . ?
C33 F10 1.394(12) . ?
C33 C34 1.536(14) . ?
C33 C32 1.547(16) . ?
C32 F9 1.288(13) . ?
C32 F8 1.357(12) . ?
F14 C34 1.348(16) . ?
F13 C34 1.290(15) . ?
F18 C38 1.325(15) . ?
F16 C37 1.385(17) . ?
F17 C37 1.294(16) . ?
F15 C38 1.389(13) . ?
F12 C34 1.320(15) . ?
C38 C37 1.50(2) . ?
C38 C39 1.51(2) . ?
C39 F21 1.300(16) . ?
C39 F20 1.33(2) . ?
C39 F19 1.33(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 76.11(19) . . ?
O4 Dy1 O5 121.7(2) . . ?
O6 Dy1 O5 73.74(19) . . ?
O4 Dy1 O3 73.9(2) . . ?
O6 Dy1 O3 113.2(2) . . ?
O5 Dy1 O3 74.1(2) . . ?
O4 Dy1 O1 81.02(19) . . ?
O6 Dy1 O1 84.47(18) . . ?
O5 Dy1 O1 141.9(2) . . ?
O3 Dy1 O1 144.0(2) . . ?
O4 Dy1 O2 146.9(2) . . ?
O6 Dy1 O2 82.01(19) . . ?
O5 Dy1 O2 74.0(2) . . ?
O3 Dy1 O2 138.5(2) . . ?
O1 Dy1 O2 72.32(18) . . ?
O4 Dy1 N1 132.2(2) . . ?
O6 Dy1 N1 148.79(19) . . ?
O5 Dy1 N1 78.61(19) . . ?
O3 Dy1 N1 71.7(2) . . ?
O1 Dy1 N1 109.83(18) . . ?
O2 Dy1 N1 76.64(19) . . ?
O4 Dy1 N2 75.9(2) . . ?
O6 Dy1 N2 146.77(18) . . ?
O5 Dy1 N2 137.50(19) . . ?
O3 Dy1 N2 75.4(2) . . ?
O1 Dy1 N2 73.73(17) . . ?
O2 Dy1 N2 113.55(19) . . ?
N1 Dy1 N2 64.07(19) . . ?
C11 N2 C12 118.5(6) . . ?
C11 N2 Dy1 121.9(5) . . ?
C12 N2 Dy1 117.0(4) . . ?
C22 O6 Dy1 137.8(5) . . ?
C13 O2 Dy1 136.6(5) . . ?
C26 O4 Dy1 130.4(6) . . ?
C15 O1 Dy1 133.6(5) . . ?
C1 N1 C5 118.1(6) . . ?
C1 N1 Dy1 122.1(5) . . ?
C5 N1 Dy1 117.8(5) . . ?
O1 C15 C14 129.1(7) . . ?
O1 C15 C16 112.7(6) . . ?
C14 C15 C16 118.2(7) . . ?
C20 O5 Dy1 132.8(6) . . ?
C27 O3 Dy1 140.5(8) . . ?
C9 C8 C12 118.3(8) . . ?
C9 C8 C7 124.0(8) . . ?
C12 C8 C7 117.7(8) . . ?
N2 C12 C8 121.4(7) . . ?
N2 C12 C5 118.0(6) . . ?
C8 C12 C5 120.6(7) . . ?
N1 C5 C4 122.6(7) . . ?
N1 C5 C12 118.0(6) . . ?
C4 C5 C12 119.5(7) . . ?
C3 C4 C5 117.3(8) . . ?
C3 C4 C6 123.9(8) . . ?
C5 C4 C6 118.8(8) . . ?
F1 C16 F2 107.1(7) . . ?
F1 C16 C17 108.6(7) . . ?
F2 C16 C17 107.6(7) . . ?
F1 C16 C15 110.4(6) . . ?
F2 C16 C15 111.2(7) . . ?
C17 C16 C15 111.8(7) . . ?
C2 C3 C4 119.8(7) . . ?
C7 C6 C4 122.0(8) . . ?
C15 C14 C13 122.8(7) . . ?
N2 C11 C10 123.3(8) . . ?
N1 C1 C2 121.8(8) . . ?
C23 C19 C24 112.5(10) . . ?
C23 C19 C29 109.0(8) . . ?
C24 C19 C29 108.5(9) . . ?
C23 C19 C13 109.1(8) . . ?
C24 C19 C13 106.6(7) . . ?
C29 C19 C13 111.2(8) . . ?
F3 C17 F4 108.9(8) . . ?
F3 C17 C16 110.8(7) . . ?
F4 C17 C16 110.3(7) . . ?
F3 C17 C18 106.6(8) . . ?
F4 C17 C18 105.4(7) . . ?
C16 C17 C18 114.5(8) . . ?
C9 C10 C11 118.9(9) . . ?
C3 C2 C1 120.5(8) . . ?
C6 C7 C8 121.4(8) . . ?
C10 C9 C8 119.5(8) . . ?
F6 C18 F5 109.9(10) . . ?
F6 C18 F7 108.8(10) . . ?
F5 C18 F7 107.6(10) . . ?
F6 C18 C17 110.5(9) . . ?
F5 C18 C17 110.9(9) . . ?
F7 C18 C17 109.0(9) . . ?
O2 C13 C14 122.4(7) . . ?
O2 C13 C19 117.8(8) . . ?
C14 C13 C19 119.7(8) . . ?
O6 C22 C21 123.7(8) . . ?
O6 C22 C25 113.3(8) . . ?
C21 C22 C25 122.9(8) . . ?
O5 C20 C21 129.2(9) . . ?
O5 C20 C32 112.0(9) . . ?
C21 C20 C32 118.8(9) . . ?
C20 C21 C22 121.6(8) . . ?
C36 C25 C42 114.0(15) . . ?
C36 C25 C35 110.1(10) . . ?
C42 C25 C35 108.6(12) . . ?
C36 C25 C22 106.5(9) . . ?
C42 C25 C22 108.2(9) . . ?
C35 C25 C22 109.2(10) . . ?
O3 C27 C30 122.2(11) . . ?
O3 C27 C28 123.2(11) . . ?
C30 C27 C28 114.6(11) . . ?
O4 C26 C30 129.8(10) . . ?
O4 C26 C37 113.4(10) . . ?
C30 C26 C37 116.8(11) . . ?
C41 C28 C40 110.1(15) . . ?
C41 C28 C31 107.8(14) . . ?
C40 C28 C31 115.2(13) . . ?
C41 C28 C27 106.9(12) . . ?
C40 C28 C27 109.4(11) . . ?
C31 C28 C27 107.2(10) . . ?
F11 C33 F10 108.3(9) . . ?
F11 C33 C34 105.2(9) . . ?
F10 C33 C34 107.8(9) . . ?
F11 C33 C32 113.0(9) . . ?
F10 C33 C32 107.5(9) . . ?
C34 C33 C32 114.8(10) . . ?
C26 C30 C27 120.8(10) . . ?
F9 C32 F8 109.1(9) . . ?
F9 C32 C20 112.6(9) . . ?
F8 C32 C20 111.4(9) . . ?
F9 C32 C33 101.6(10) . . ?
F8 C32 C33 108.2(9) . . ?
C20 C32 C33 113.4(9) . . ?
F13 C34 F12 109.0(12) . . ?
F13 C34 F14 108.5(11) . . ?
F12 C34 F14 107.4(11) . . ?
F13 C34 C33 113.1(10) . . ?
F12 C34 C33 110.7(10) . . ?
F14 C34 C33 108.1(11) . . ?
F18 C38 F15 107.0(11) . . ?
F18 C38 C37 110.4(11) . . ?
F15 C38 C37 106.5(12) . . ?
F18 C38 C39 110.6(14) . . ?
F15 C38 C39 106.9(10) . . ?
C37 C38 C39 115.1(14) . . ?
F21 C39 F20 106.9(17) . . ?
F21 C39 F19 108.9(15) . . ?
F20 C39 F19 109.5(13) . . ?
F21 C39 C38 112.0(11) . . ?
F20 C39 C38 112.1(15) . . ?
F19 C39 C38 107.4(16) . . ?
F17 C37 F16 111.4(11) . . ?
F17 C37 C38 108.4(11) . . ?
F16 C37 C38 102.9(14) . . ?
F17 C37 C26 112.3(14) . . ?
F16 C37 C26 108.6(10) . . ?
C38 C37 C26 112.8(10) . . ?

_diffrn_measured_fraction_theta_max 0.9781
_diffrn_reflns_theta_full        24.9737
_diffrn_measured_fraction_theta_full 0.9978
_refine_diff_density_max         3.250
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.166
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_preparation       'Magnetic properties'
