# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Jinkui Tang'
_publ_contact_author_email       TANG@CIAC.JL.CN

_publ_section_title              
;
A Promising New Route towards Single-Molecule
Magnets Based on the Oxalate Ligand
;
loop_
_publ_author_name
'Jinkui Tang.'
'Peng Cheng.'
'Rodolphe Clerac'
'Patrick Gamez'
'Dai-Zheng Liao.'
'Yue Ma.'
;
Qing-Lun Wang
;
'Gong-Feng Xu.'
'Shi-Ping Yan.'

# Attachment 'compound_1.cif'

data_compound_1
#TrackingRef 'compound_1.cif'

_database_code_depnum_ccdc_archive 'CCDC 721764'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H40 B4 Dy2 N24 O4, 2(C2 H3 N), C H2 Cl2'
_chemical_formula_sum            'C43 H48 B4 Cl2 Dy2 N26 O4'
_chemical_formula_weight         1432.21

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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           Tetragonal
_symmetry_space_group_name_H-M   'P41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   14.8862(3)
_cell_length_b                   14.8862(3)
_cell_length_c                   24.7887(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5493.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      26.06

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2824
_exptl_absorpt_coefficient_mu    2.865
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.5980
_exptl_absorpt_correction_T_max  0.7626
_exptl_absorpt_process_details   
;
SADABS, Sheldrick, 1996
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28150
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4852
_reflns_number_gt                4576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
The command 'isor' was also used to restrain the N3 atom with NPD and ADP
problems. The restraint command lead to restraint number 6, but cannot be
completely avoided. Refinement of F^2^ against ALL reflections.
The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0268P)^2^+3.2606P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(10)
_refine_ls_number_reflns         4852
_refine_ls_number_parameters     368
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0560
_refine_ls_wR_factor_gt          0.0444
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.170
_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 0.277202(11) 0.277202(11) 0.0000 0.01427(7) Uani 1 2 d S . .
Dy2 Dy 0.569024(11) 0.569024(11) 0.0000 0.01487(7) Uani 1 2 d S . .
B1 B 0.3620(3) 0.0479(3) -0.00529(19) 0.0203(10) Uani 1 1 d . . .
H1A H 0.3892 -0.0174 -0.0082 0.024 Uiso 1 1 d R . .
B2 B 0.5152(4) 0.7719(4) -0.0736(2) 0.0220(11) Uani 1 1 d . . .
H2B H 0.5068 0.8356 -0.0947 0.026 Uiso 1 1 d R . .
N1 N 0.1964(2) 0.4131(2) -0.03614(14) 0.0188(8) Uani 1 1 d . . .
N2 N 0.1278(2) 0.2306(2) -0.03869(13) 0.0218(8) Uani 1 1 d . . .
N3 N 0.3179(2) 0.1700(2) -0.07184(13) 0.0186(7) Uani 1 1 d . . .
N4 N 0.1078(2) 0.4293(2) -0.02466(13) 0.0190(8) Uani 1 1 d . . .
N5 N 0.0488(2) 0.2731(3) -0.02633(13) 0.0203(8) Uani 1 1 d . . .
N6 N 0.3446(2) 0.0841(2) -0.06312(14) 0.0183(8) Uani 1 1 d . . .
N7 N 0.4289(2) 0.6580(2) -0.01724(13) 0.0190(8) Uani 1 1 d . . .
N8 N 0.5997(2) 0.7341(2) 0.01245(13) 0.0208(8) Uani 1 1 d . . .
N9 N 0.5822(2) 0.6206(2) -0.09242(13) 0.0193(8) Uani 1 1 d . . .
N10 N 0.4280(2) 0.7323(2) -0.04963(13) 0.0202(8) Uani 1 1 d . . .
N11 N 0.5774(2) 0.7955(2) -0.02585(14) 0.0215(8) Uani 1 1 d . . .
N12 N 0.5601(2) 0.7039(2) -0.11057(13) 0.0202(7) Uani 1 1 d . . .
O1 O 0.35167(18) 0.38715(18) 0.05167(10) 0.0176(7) Uani 1 1 d . . .
O2 O 0.45799(17) 0.49437(17) 0.05159(11) 0.0182(7) Uani 1 1 d . . .
C1 C 0.4128(3) 0.4332(3) 0.03008(14) 0.0160(8) Uani 1 1 d . . .
C2 C 0.2225(3) 0.4802(3) -0.06793(17) 0.0212(10) Uani 1 1 d . . .
H2A H 0.2816 0.4865 -0.0819 0.025 Uiso 1 1 calc R . .
C3 C 0.1531(3) 0.5396(3) -0.07815(18) 0.0277(11) Uani 1 1 d . . .
H3A H 0.1548 0.5924 -0.0997 0.033 Uiso 1 1 calc R . .
C4 C 0.0813(3) 0.5051(3) -0.05017(17) 0.0248(10) Uani 1 1 d . . .
H4A H 0.0227 0.5304 -0.0490 0.030 Uiso 1 1 calc R . .
C5 C 0.1042(3) 0.1568(3) -0.0659(2) 0.0324(12) Uani 1 1 d . . .
H5A H 0.1455 0.1137 -0.0795 0.039 Uiso 1 1 calc R . .
C6 C 0.0118(3) 0.1510(3) -0.07189(18) 0.0337(11) Uani 1 1 d . . .
H6A H -0.0216 0.1057 -0.0899 0.040 Uiso 1 1 calc R . .
C7 C -0.0206(3) 0.2260(3) -0.04572(17) 0.0264(10) Uani 1 1 d . . .
H7A H -0.0822 0.2416 -0.0420 0.032 Uiso 1 1 calc R . .
C8 C 0.3070(3) 0.1775(3) -0.12549(17) 0.0240(10) Uani 1 1 d . . .
H8A H 0.2887 0.2308 -0.1434 0.029 Uiso 1 1 calc R . .
C9 C 0.3263(3) 0.0968(3) -0.15118(18) 0.0259(11) Uani 1 1 d . . .
H9A H 0.3236 0.0842 -0.1887 0.031 Uiso 1 1 calc R . .
C10 C 0.3501(3) 0.0394(3) -0.11034(17) 0.0252(10) Uani 1 1 d . . .
H10A H 0.3674 -0.0216 -0.1146 0.030 Uiso 1 1 calc R . .
C11 C 0.3444(3) 0.6480(3) -0.00074(18) 0.0232(8) Uani 1 1 d . . .
H11A H 0.3247 0.6012 0.0225 0.028 Uiso 1 1 calc R . .
C12 C 0.2888(3) 0.7140(3) -0.02151(16) 0.0259(9) Uani 1 1 d . . .
H12A H 0.2262 0.7217 -0.0156 0.031 Uiso 1 1 calc R . .
C13 C 0.3445(3) 0.7658(3) -0.05245(17) 0.0245(10) Uani 1 1 d . . .
H13A H 0.3269 0.8171 -0.0727 0.029 Uiso 1 1 calc R . .
C14 C 0.6542(3) 0.7771(3) 0.04656(18) 0.0265(10) Uani 1 1 d . . .
H14A H 0.6805 0.7505 0.0776 0.032 Uiso 1 1 calc R . .
C15 C 0.6673(3) 0.8653(3) 0.0308(2) 0.0337(12) Uani 1 1 d . . .
H15A H 0.7026 0.9099 0.0481 0.040 Uiso 1 1 calc R . .
C16 C 0.6185(3) 0.8734(3) -0.01490(18) 0.0309(11) Uani 1 1 d . . .
H16A H 0.6139 0.9265 -0.0361 0.037 Uiso 1 1 calc R . .
C17 C 0.6156(3) 0.5761(3) -0.13450(17) 0.0257(10) Uani 1 1 d . . .
H17A H 0.6366 0.5158 -0.1334 0.031 Uiso 1 1 calc R . .
C18 C 0.6154(3) 0.6304(3) -0.18043(16) 0.0285(10) Uani 1 1 d . . .
H18A H 0.6356 0.6153 -0.2156 0.034 Uiso 1 1 calc R . .
C19 C 0.5795(3) 0.7101(3) -0.16348(18) 0.0251(11) Uani 1 1 d . . .
H19A H 0.5700 0.7615 -0.1855 0.030 Uiso 1 1 calc R . .
N13 N 0.7061(4) 0.0878(3) -0.0452(2) 0.0637(16) Uani 1 1 d U . .
C20 C 0.6433(4) 0.1189(4) -0.0649(2) 0.0417(14) Uani 1 1 d . . .
C21 C 0.5651(4) 0.1573(4) -0.0889(2) 0.0435(15) Uani 1 1 d . . .
H21A H 0.5300 0.1100 -0.1065 0.052 Uiso 1 1 calc R . .
H21B H 0.5831 0.2022 -0.1157 0.052 Uiso 1 1 calc R . .
H21C H 0.5285 0.1861 -0.0610 0.052 Uiso 1 1 calc R . .
Cl1 Cl 0.3590(2) 0.6105(2) -0.16314(13) 0.0601(7) Uani 0.50 1 d P A -1
Cl2 Cl 0.3807(3) 0.5825(2) -0.22425(16) 0.0601(7) Uani 0.50 1 d P A -1
C22 C 0.3811(15) 0.5484(10) -0.2223(7) 0.0601(7) Uani 0.50 1 d P A -1
H22A H 0.3331 0.5136 -0.2375 0.072 Uiso 0.50 1 d PR A -1
H22B H 0.4396 0.5218 -0.2254 0.072 Uiso 0.50 1 d PR A -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Dy1 0.01363(9) 0.01363(9) 0.01555(12) -0.00058(9) 0.00058(9) -0.00117(10)
Dy2 0.01357(9) 0.01357(9) 0.01746(13) -0.00119(9) 0.00119(9) -0.00159(10)
B1 0.026(2) 0.015(2) 0.020(2) -0.001(2) -0.001(2) 0.0038(19)
B2 0.022(3) 0.020(3) 0.024(3) 0.002(2) 0.006(2) 0.001(3)
N1 0.0171(19) 0.019(2) 0.0205(18) 0.0008(15) -0.0013(15) 0.0018(15)
N2 0.0187(19) 0.0228(19) 0.0240(18) -0.0044(15) -0.0025(15) -0.0004(16)
N3 0.0192(19) 0.0185(19) 0.0180(17) 0.0003(14) -0.0024(14) -0.0010(14)
N4 0.0175(19) 0.0206(19) 0.0188(17) -0.0016(15) -0.0021(14) 0.0042(15)
N5 0.0179(19) 0.025(2) 0.0184(17) 0.0000(16) -0.0031(15) 0.0017(17)
N6 0.022(2) 0.0148(19) 0.0180(18) -0.0010(14) 0.0019(14) -0.0021(15)
N7 0.0202(19) 0.0173(18) 0.0197(18) 0.0026(13) 0.0013(14) -0.0005(16)
N8 0.0192(18) 0.0167(18) 0.026(2) -0.0036(15) 0.0031(14) -0.0007(15)
N9 0.0213(18) 0.0160(18) 0.0206(18) 0.0005(14) 0.0029(14) -0.0008(15)
N10 0.0181(19) 0.0183(19) 0.0242(19) 0.0023(15) 0.0027(15) -0.0008(16)
N11 0.022(2) 0.018(2) 0.0253(19) -0.0005(15) 0.0071(16) -0.0013(16)
N12 0.0200(19) 0.0192(19) 0.0215(18) 0.0030(14) 0.0023(15) -0.0001(15)
O1 0.0181(15) 0.0190(15) 0.0158(14) -0.0008(11) 0.0033(11) -0.0048(13)
O2 0.0182(15) 0.0175(14) 0.0187(15) -0.0036(11) 0.0009(11) -0.0029(12)
C1 0.014(2) 0.017(2) 0.017(2) 0.0003(17) -0.0018(16) 0.0038(17)
C2 0.021(2) 0.021(2) 0.022(2) 0.0012(19) -0.004(2) -0.003(2)
C3 0.033(3) 0.021(2) 0.029(3) 0.004(2) -0.006(2) 0.001(2)
C4 0.028(3) 0.023(2) 0.023(2) -0.0019(19) -0.0051(19) 0.008(2)
C5 0.031(3) 0.029(3) 0.037(3) -0.016(2) -0.005(2) -0.002(2)
C6 0.026(3) 0.036(3) 0.039(3) -0.012(2) -0.009(2) -0.011(2)
C7 0.017(2) 0.037(3) 0.025(2) 0.002(2) -0.0069(18) -0.005(2)
C8 0.027(2) 0.027(2) 0.018(2) 0.0035(18) 0.0025(18) -0.003(2)
C9 0.033(3) 0.029(3) 0.015(2) -0.0024(19) 0.0048(19) -0.005(2)
C10 0.029(3) 0.019(2) 0.027(2) -0.0067(18) 0.008(2) -0.003(2)
C11 0.019(2) 0.023(2) 0.0279(19) 0.006(2) 0.003(2) -0.0021(15)
C12 0.018(2) 0.029(3) 0.031(2) 0.0025(19) 0.0023(18) 0.0007(17)
C13 0.023(2) 0.025(2) 0.026(2) -0.0004(19) -0.0008(18) 0.006(2)
C14 0.025(2) 0.026(2) 0.029(2) -0.010(2) 0.0006(19) -0.004(2)
C15 0.035(3) 0.025(3) 0.041(3) -0.012(2) 0.003(2) -0.013(2)
C16 0.034(3) 0.020(2) 0.039(3) -0.003(2) 0.011(2) -0.006(2)
C17 0.030(2) 0.018(2) 0.030(2) -0.0069(18) 0.0063(19) -0.0040(19)
C18 0.030(3) 0.034(3) 0.021(2) -0.001(2) 0.0073(19) -0.007(2)
C19 0.017(2) 0.034(3) 0.024(2) 0.005(2) 0.0041(18) -0.006(2)
N13 0.093(4) 0.045(3) 0.053(3) -0.016(2) -0.030(3) 0.009(3)
C20 0.068(4) 0.033(3) 0.024(3) -0.008(2) 0.001(3) -0.014(3)
C21 0.041(3) 0.057(4) 0.033(3) -0.012(3) 0.000(3) -0.013(3)
Cl1 0.0641(13) 0.0602(16) 0.0560(12) 0.0071(12) -0.0033(10) -0.0180(15)
Cl2 0.0641(13) 0.0602(16) 0.0560(12) 0.0071(12) -0.0033(10) -0.0180(15)
C22 0.0641(13) 0.0602(16) 0.0560(12) 0.0071(12) -0.0033(10) -0.0180(15)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.355(3) . ?
Dy1 O1 2.355(3) 7 ?
Dy1 N3 2.467(3) . ?
Dy1 N3 2.467(3) 7 ?
Dy1 N2 2.519(3) 7 ?
Dy1 N2 2.519(3) . ?
Dy1 N1 2.519(3) 7 ?
Dy1 N1 2.519(3) . ?
Dy2 O2 2.367(3) 7 ?
Dy2 O2 2.367(3) . ?
Dy2 N9 2.424(3) 7 ?
Dy2 N9 2.424(3) . ?
Dy2 N7 2.508(4) 7 ?
Dy2 N7 2.508(4) . ?
Dy2 N8 2.519(3) . ?
Dy2 N8 2.519(3) 7 ?
B1 N4 1.532(6) 7 ?
B1 N5 1.539(6) 7 ?
B1 N6 1.553(6) . ?
B2 N12 1.521(6) . ?
B2 N11 1.544(6) . ?
B2 N10 1.543(6) . ?
N1 C2 1.330(5) . ?
N1 N4 1.371(5) . ?
N2 C5 1.337(6) . ?
N2 N5 1.371(5) . ?
N3 C8 1.344(5) . ?
N3 N6 1.356(5) . ?
N4 C4 1.352(5) . ?
N4 B1 1.532(6) 7 ?
N5 C7 1.338(6) . ?
N5 B1 1.539(6) 7 ?
N6 C10 1.349(5) . ?
N7 C11 1.330(5) . ?
N7 N10 1.367(5) . ?
N8 C14 1.334(5) . ?
N8 N11 1.359(5) . ?
N9 C17 1.332(5) . ?
N9 N12 1.359(5) . ?
N10 C13 1.342(5) . ?
N11 C16 1.339(6) . ?
N12 C19 1.346(5) . ?
O1 C1 1.259(5) . ?
O2 C1 1.251(5) . ?
C1 C1 1.552(7) 7 ?
C2 C3 1.383(7) . ?
C3 C4 1.375(7) . ?
C5 C6 1.386(7) . ?
C6 C7 1.378(7) . ?
C8 C9 1.389(6) . ?
C9 C10 1.371(6) . ?
C11 C12 1.384(5) . ?
C12 C13 1.367(6) . ?
C14 C15 1.384(7) . ?
C15 C16 1.352(7) . ?
C17 C18 1.396(6) . ?
C18 C19 1.367(7) . ?
N13 C20 1.151(8) . ?
C20 C21 1.428(9) . ?
Cl1 Cl2 1.604(5) . ?
Cl1 C22 1.763(18) . ?
Cl2 C22 0.509(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 69.00(12) . 7 ?
O1 Dy1 N3 136.59(10) . . ?
O1 Dy1 N3 75.00(10) 7 . ?
O1 Dy1 N3 75.00(10) . 7 ?
O1 Dy1 N3 136.59(10) 7 7 ?
N3 Dy1 N3 147.03(15) . 7 ?
O1 Dy1 N2 122.41(10) . 7 ?
O1 Dy1 N2 144.48(10) 7 7 ?
N3 Dy1 N2 76.79(11) . 7 ?
N3 Dy1 N2 76.33(11) 7 7 ?
O1 Dy1 N2 144.48(10) . . ?
O1 Dy1 N2 122.41(10) 7 . ?
N3 Dy1 N2 76.33(11) . . ?
N3 Dy1 N2 76.79(11) 7 . ?
N2 Dy1 N2 70.04(16) 7 . ?
O1 Dy1 N1 76.15(10) . 7 ?
O1 Dy1 N1 81.96(10) 7 7 ?
N3 Dy1 N1 75.54(11) . 7 ?
N3 Dy1 N1 112.35(11) 7 7 ?
N2 Dy1 N1 70.37(12) 7 7 ?
N2 Dy1 N1 135.47(11) . 7 ?
O1 Dy1 N1 81.96(10) . . ?
O1 Dy1 N1 76.15(10) 7 . ?
N3 Dy1 N1 112.35(11) . . ?
N3 Dy1 N1 75.54(11) 7 . ?
N2 Dy1 N1 135.47(11) 7 . ?
N2 Dy1 N1 70.37(12) . . ?
N1 Dy1 N1 153.39(16) 7 . ?
O2 Dy2 O2 68.66(13) 7 . ?
O2 Dy2 N9 135.69(10) 7 7 ?
O2 Dy2 N9 75.42(10) . 7 ?
O2 Dy2 N9 75.42(10) 7 . ?
O2 Dy2 N9 135.69(10) . . ?
N9 Dy2 N9 147.37(16) 7 . ?
O2 Dy2 N7 76.06(10) 7 7 ?
O2 Dy2 N7 83.46(10) . 7 ?
N9 Dy2 N7 74.87(11) 7 7 ?
N9 Dy2 N7 112.44(11) . 7 ?
O2 Dy2 N7 83.46(10) 7 . ?
O2 Dy2 N7 76.06(10) . . ?
N9 Dy2 N7 112.44(11) 7 . ?
N9 Dy2 N7 74.87(11) . . ?
N7 Dy2 N7 155.18(16) 7 . ?
O2 Dy2 N8 146.37(10) 7 . ?
O2 Dy2 N8 121.23(9) . . ?
N9 Dy2 N8 75.41(11) 7 . ?
N9 Dy2 N8 78.01(11) . . ?
N7 Dy2 N8 134.05(11) 7 . ?
N7 Dy2 N8 69.90(11) . . ?
O2 Dy2 N8 121.23(10) 7 7 ?
O2 Dy2 N8 146.37(10) . 7 ?
N9 Dy2 N8 78.01(11) 7 7 ?
N9 Dy2 N8 75.41(11) . 7 ?
N7 Dy2 N8 69.90(11) 7 7 ?
N7 Dy2 N8 134.05(11) . 7 ?
N8 Dy2 N8 70.21(15) . 7 ?
N4 B1 N5 108.1(3) 7 7 ?
N4 B1 N6 110.8(3) 7 . ?
N5 B1 N6 108.9(3) 7 . ?
N12 B2 N11 110.5(4) . . ?
N12 B2 N10 110.3(4) . . ?
N11 B2 N10 107.3(4) . . ?
C2 N1 N4 105.8(4) . . ?
C2 N1 Dy1 132.4(3) . . ?
N4 N1 Dy1 121.8(3) . . ?
C5 N2 N5 105.4(4) . . ?
C5 N2 Dy1 130.6(3) . . ?
N5 N2 Dy1 123.1(2) . . ?
C8 N3 N6 105.8(3) . . ?
C8 N3 Dy1 129.1(3) . . ?
N6 N3 Dy1 124.5(2) . . ?
C4 N4 N1 109.3(4) . . ?
C4 N4 B1 127.1(4) . 7 ?
N1 N4 B1 123.0(3) . 7 ?
C7 N5 N2 109.9(4) . . ?
C7 N5 B1 128.9(4) . 7 ?
N2 N5 B1 121.2(3) . 7 ?
C10 N6 N3 110.2(3) . . ?
C10 N6 B1 128.3(4) . . ?
N3 N6 B1 121.5(3) . . ?
C11 N7 N10 105.2(3) . . ?
C11 N7 Dy2 132.4(3) . . ?
N10 N7 Dy2 122.3(3) . . ?
C14 N8 N11 105.6(3) . . ?
C14 N8 Dy2 130.9(3) . . ?
N11 N8 Dy2 121.8(2) . . ?
C17 N9 N12 106.5(3) . . ?
C17 N9 Dy2 127.8(3) . . ?
N12 N9 Dy2 125.6(2) . . ?
C13 N10 N7 109.9(4) . . ?
C13 N10 B2 128.1(4) . . ?
N7 N10 B2 121.8(4) . . ?
C16 N11 N8 109.3(4) . . ?
C16 N11 B2 128.8(4) . . ?
N8 N11 B2 121.9(4) . . ?
C19 N12 N9 109.4(4) . . ?
C19 N12 B2 129.5(4) . . ?
N9 N12 B2 120.9(3) . . ?
C1 O1 Dy1 119.2(2) . . ?
C1 O2 Dy2 119.1(2) . . ?
O2 C1 O1 127.2(3) . . ?
O2 C1 C1 116.5(2) . 7 ?
O1 C1 C1 116.3(2) . 7 ?
N1 C2 C3 111.7(4) . . ?
C4 C3 C2 104.5(4) . . ?
N4 C4 C3 108.7(4) . . ?
N2 C5 C6 111.5(4) . . ?
C7 C6 C5 104.3(4) . . ?
N5 C7 C6 108.9(4) . . ?
N3 C8 C9 110.9(4) . . ?
C10 C9 C8 104.7(4) . . ?
N6 C10 C9 108.5(4) . . ?
N7 C11 C12 111.8(4) . . ?
C13 C12 C11 104.3(4) . . ?
N10 C13 C12 108.9(4) . . ?
N8 C14 C15 111.2(4) . . ?
C16 C15 C14 104.2(4) . . ?
N11 C16 C15 109.7(4) . . ?
N9 C17 C18 110.5(4) . . ?
C19 C18 C17 104.6(4) . . ?
N12 C19 C18 108.9(4) . . ?
N13 C20 C21 179.6(7) . . ?
Cl2 Cl1 C22 16.5(5) . . ?
C22 Cl2 Cl1 100(2) . . ?
Cl2 C22 Cl1 64(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.084