data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Marius Andruh'
'Mael Etienne'
'Augustin M Madalan'
'Traian D. Pasatoiu'
'Roberta Sessoli'

_publ_contact_author_name        'Marius Andruh'
_publ_contact_author_email       MARIUS.ANDRUH@DNT.RO

_publ_section_title              
;
Dimers and chains of {3d-4f} single molecule magnets
constructed from heterobimetallic tectons
;

# Attachment 'Crystal1.cif'

data_tr15
_database_code_depnum_ccdc_archive 'CCDC 756910'
#TrackingRef 'Crystal1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H46 Dy2 N8 Ni2 O32'
_chemical_formula_weight         1737.39

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   19.3054(6)
_cell_length_b                   15.4938(3)
_cell_length_c                   21.6876(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.176(2)
_cell_angle_gamma                90.00
_cell_volume                     6421.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    43728
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3432
_exptl_absorpt_coefficient_mu    2.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3791
_exptl_absorpt_correction_T_max  0.4799
_exptl_absorpt_process_details   ?

_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  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            74893
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         30.12
_reflns_number_total             18776
_reflns_number_gt                13303
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
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^)+(0.0504P)^2^+1.2477P] 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_number_reflns         18776
_refine_ls_number_parameters     865
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.033
_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
C1 C 0.7781(4) 0.4120(5) 0.6386(3) 0.0666(18) Uani 1 1 d . . .
H1A H 0.8275 0.4011 0.6462 0.100 Uiso 1 1 calc R . .
H1B H 0.7697 0.4724 0.6441 0.100 Uiso 1 1 calc R . .
H1C H 0.7601 0.3954 0.5968 0.100 Uiso 1 1 calc R . .
C2 C 0.6729(3) 0.3712(3) 0.6769(2) 0.0412(11) Uani 1 1 d . . .
C3 C 0.6335(4) 0.4301(4) 0.6393(3) 0.0585(15) Uani 1 1 d . . .
H3 H 0.6549 0.4670 0.6140 0.070 Uiso 1 1 calc R . .
C4 C 0.5625(4) 0.4338(5) 0.6393(4) 0.081(2) Uani 1 1 d . . .
H4 H 0.5361 0.4741 0.6143 0.097 Uiso 1 1 calc R . .
C5 C 0.5296(4) 0.3786(4) 0.6760(4) 0.0687(19) Uani 1 1 d . . .
H5 H 0.4814 0.3818 0.6753 0.082 Uiso 1 1 calc R . .
C6 C 0.5686(3) 0.3176(4) 0.7143(3) 0.0478(12) Uani 1 1 d . . .
C7 C 0.6417(3) 0.3127(3) 0.7151(2) 0.0366(10) Uani 1 1 d . . .
C8 C 0.5298(3) 0.2592(4) 0.7490(3) 0.0515(14) Uani 1 1 d . . .
H8 H 0.4814 0.2650 0.7415 0.062 Uiso 1 1 calc R . .
C9 C 0.5000(4) 0.1490(5) 0.8146(3) 0.0706(19) Uani 1 1 d . . .
H9A H 0.4979 0.0919 0.7960 0.085 Uiso 1 1 calc R . .
H9B H 0.4544 0.1756 0.8041 0.085 Uiso 1 1 calc R . .
C10 C 0.5171(4) 0.1406(6) 0.8851(4) 0.087(3) Uani 1 1 d . . .
H10A H 0.5267 0.1977 0.9026 0.104 Uiso 1 1 calc R . .
H10B H 0.4759 0.1189 0.9010 0.104 Uiso 1 1 calc R . .
C11 C 0.5761(4) 0.0845(5) 0.9076(3) 0.074(2) Uani 1 1 d . . .
H11A H 0.5689 0.0292 0.8867 0.089 Uiso 1 1 calc R . .
H11B H 0.5764 0.0746 0.9517 0.089 Uiso 1 1 calc R . .
C12 C 0.6970(3) 0.1032(4) 0.9403(2) 0.0489(13) Uani 1 1 d . . .
H12 H 0.6859 0.0771 0.9763 0.059 Uiso 1 1 calc R . .
C13 C 0.7705(3) 0.1219(4) 0.9398(2) 0.0454(12) Uani 1 1 d . . .
C14 C 0.8157(4) 0.0992(4) 0.9929(3) 0.0627(17) Uani 1 1 d . . .
H14 H 0.7973 0.0772 1.0270 0.075 Uiso 1 1 calc R . .
C15 C 0.8858(4) 0.1083(5) 0.9965(3) 0.0686(19) Uani 1 1 d . . .
H15 H 0.9147 0.0927 1.0328 0.082 Uiso 1 1 calc R . .
C16 C 0.9154(3) 0.1412(4) 0.9457(3) 0.0569(15) Uani 1 1 d . . .
H16 H 0.9635 0.1486 0.9483 0.068 Uiso 1 1 calc R . .
C17 C 0.8716(3) 0.1621(3) 0.8920(2) 0.0392(11) Uani 1 1 d . . .
C18 C 0.7982(3) 0.1548(3) 0.8874(2) 0.0347(10) Uani 1 1 d . . .
C19 C 0.9679(3) 0.1986(5) 0.8400(3) 0.0660(18) Uani 1 1 d . . .
H19A H 0.9785 0.2199 0.8008 0.099 Uiso 1 1 calc R . .
H19B H 0.9887 0.1427 0.8479 0.099 Uiso 1 1 calc R . .
H19C H 0.9865 0.2376 0.8726 0.099 Uiso 1 1 calc R . .
C20 C 0.9458(3) 0.2848(4) 0.6922(2) 0.0436(12) Uani 1 1 d . . .
C21 C 0.9425(3) 0.1917(4) 0.6733(2) 0.0436(12) Uani 1 1 d . . .
C22 C 0.9893(3) 0.1505(4) 0.6394(3) 0.0631(18) Uani 1 1 d . . .
H22 H 1.0263 0.1809 0.6266 0.076 Uiso 1 1 calc R . .
C23 C 0.9801(4) 0.0660(5) 0.6253(4) 0.081(2) Uani 1 1 d . . .
H23 H 1.0104 0.0382 0.6021 0.097 Uiso 1 1 calc R . .
C24 C 0.9261(4) 0.0209(4) 0.6450(4) 0.0677(19) Uani 1 1 d . . .
H24 H 0.9193 -0.0373 0.6356 0.081 Uiso 1 1 calc R . .
C25 C 0.8821(3) 0.0646(3) 0.6793(2) 0.0422(11) Uani 1 1 d . . .
C26 C 0.8190(3) 0.0242(3) 0.7012(2) 0.0384(10) Uani 1 1 d . . .
C27 C 0.6525(5) 0.3408(5) 0.4829(3) 0.090(3) Uani 1 1 d . . .
H27A H 0.6585 0.3083 0.5209 0.134 Uiso 1 1 calc R . .
H27B H 0.6080 0.3695 0.4781 0.134 Uiso 1 1 calc R . .
H27C H 0.6891 0.3829 0.4841 0.134 Uiso 1 1 calc R . .
C28 C 0.6474(3) 0.3214(4) 0.3734(3) 0.0507(13) Uani 1 1 d . . .
C29 C 0.6242(3) 0.4041(4) 0.3611(4) 0.0645(17) Uani 1 1 d . . .
H29 H 0.6136 0.4392 0.3933 0.077 Uiso 1 1 calc R . .
C30 C 0.6166(4) 0.4357(5) 0.2998(4) 0.078(2) Uani 1 1 d . . .
H30 H 0.6002 0.4915 0.2911 0.093 Uiso 1 1 calc R . .
C31 C 0.6330(4) 0.3850(5) 0.2533(4) 0.070(2) Uani 1 1 d . . .
H31 H 0.6289 0.4072 0.2131 0.084 Uiso 1 1 calc R . .
C32 C 0.6561(3) 0.2998(4) 0.2639(3) 0.0553(15) Uani 1 1 d . . .
C33 C 0.6649(3) 0.2673(4) 0.3248(3) 0.0457(12) Uani 1 1 d . . .
C34 C 0.6702(3) 0.2510(5) 0.2099(3) 0.0625(18) Uani 1 1 d . . .
H34 H 0.6670 0.2816 0.1728 0.075 Uiso 1 1 calc R . .
C35 C 0.6979(4) 0.1372(5) 0.1457(3) 0.080(2) Uani 1 1 d . . .
H35A H 0.7478 0.1310 0.1449 0.096 Uiso 1 1 calc R . .
H35B H 0.6799 0.1781 0.1135 0.096 Uiso 1 1 calc R . .
C36 C 0.6628(4) 0.0515(6) 0.1318(3) 0.078(2) Uani 1 1 d . . .
H36A H 0.6157 0.0548 0.1423 0.093 Uiso 1 1 calc R . .
H36B H 0.6590 0.0409 0.0874 0.093 Uiso 1 1 calc R . .
C37 C 0.6989(4) -0.0233(6) 0.1653(3) 0.073(2) Uani 1 1 d . . .
H37A H 0.6790 -0.0763 0.1466 0.087 Uiso 1 1 calc R . .
H37B H 0.7480 -0.0221 0.1602 0.087 Uiso 1 1 calc R . .
C38 C 0.6835(3) -0.0959(4) 0.2561(3) 0.0507(14) Uani 1 1 d . . .
H38 H 0.6805 -0.1427 0.2289 0.061 Uiso 1 1 calc R . .
C39 C 0.6768(3) -0.1160(4) 0.3200(2) 0.0475(13) Uani 1 1 d . . .
C40 C 0.6603(4) -0.2022(4) 0.3328(3) 0.0622(16) Uani 1 1 d . . .
H40 H 0.6543 -0.2419 0.3003 0.075 Uiso 1 1 calc R . .
C41 C 0.6530(4) -0.2285(5) 0.3903(4) 0.0685(18) Uani 1 1 d . . .
H41 H 0.6406 -0.2853 0.3971 0.082 Uiso 1 1 calc R . .
C42 C 0.6640(4) -0.1704(4) 0.4403(3) 0.0587(15) Uani 1 1 d . . .
H42 H 0.6609 -0.1891 0.4806 0.070 Uiso 1 1 calc R . .
C43 C 0.6794(3) -0.0853(4) 0.4294(2) 0.0453(12) Uani 1 1 d . . .
C44 C 0.6862(3) -0.0565(3) 0.3693(2) 0.0411(11) Uani 1 1 d . . .
C45 C 0.7013(4) -0.0518(5) 0.5394(2) 0.0659(18) Uani 1 1 d . . .
H45A H 0.7087 -0.0028 0.5665 0.099 Uiso 1 1 calc R . .
H45B H 0.7414 -0.0890 0.5462 0.099 Uiso 1 1 calc R . .
H45C H 0.6606 -0.0828 0.5479 0.099 Uiso 1 1 calc R . .
C46 C 0.7255(3) 0.1750(4) 0.5882(2) 0.0425(11) Uani 1 1 d . . .
C47 C 0.6488(3) 0.1519(3) 0.5770(2) 0.0389(11) Uani 1 1 d . . .
C48 C 0.6055(3) 0.1476(4) 0.6231(2) 0.0450(12) Uani 1 1 d . . .
H48 H 0.6233 0.1576 0.6646 0.054 Uiso 1 1 calc R . .
C49 C 0.5369(3) 0.1286(4) 0.6062(3) 0.0551(15) Uani 1 1 d . . .
H49 H 0.5071 0.1246 0.6362 0.066 Uiso 1 1 calc R . .
C50 C 0.5114(3) 0.1151(4) 0.5441(2) 0.0516(14) Uani 1 1 d . . .
H50 H 0.4642 0.1034 0.5318 0.062 Uiso 1 1 calc R . .
C51 C 0.5571(3) 0.1191(3) 0.5009(2) 0.0398(11) Uani 1 1 d . . .
C52 C 0.5350(3) 0.1029(4) 0.4318(2) 0.0425(11) Uani 1 1 d . . .
Dy1 Dy 0.800227(11) 0.227652(14) 0.744257(9) 0.02901(5) Uani 1 1 d . . .
Dy2 Dy 0.707012(13) 0.130494(17) 0.438473(10) 0.03922(6) Uani 1 1 d . . .
N1 N 0.5526(2) 0.2011(3) 0.7882(2) 0.0472(11) Uani 1 1 d . . .
N2 N 0.6456(3) 0.1179(3) 0.8979(2) 0.0453(10) Uani 1 1 d . . .
N3 N 0.6863(3) 0.1715(4) 0.2070(2) 0.0577(13) Uani 1 1 d . . .
N4 N 0.6929(2) -0.0237(4) 0.23213(19) 0.0507(12) Uani 1 1 d . . .
N5 N 0.8521(3) 0.1348(4) 0.2991(4) 0.0759(18) Uani 1 1 d U . .
N6 N 0.6252(4) 0.3437(5) 0.0233(3) 0.0765(18) Uani 1 1 d . . .
N7 N 0.8910(2) 0.1480(3) 0.69361(18) 0.0360(9) Uani 1 1 d . . .
N8 N 0.6242(2) 0.1364(3) 0.51713(17) 0.0386(9) Uani 1 1 d . . .
Ni1 Ni 0.65514(3) 0.18571(4) 0.81952(3) 0.03374(13) Uani 1 1 d . . .
Ni2 Ni 0.69330(3) 0.08954(5) 0.28019(3) 0.04303(16) Uani 1 1 d . . .
O1 O 0.7438(2) 0.3629(2) 0.68171(16) 0.0456(8) Uani 1 1 d . . .
O2 O 0.68261(16) 0.2566(2) 0.74846(14) 0.0331(7) Uani 1 1 d . . .
O3 O 0.76057(17) 0.1766(2) 0.83476(13) 0.0348(7) Uani 1 1 d . . .
O4 O 0.89398(18) 0.1923(2) 0.83786(16) 0.0422(8) Uani 1 1 d . . .
O5 O 0.6551(2) 0.2841(3) 0.43157(18) 0.0558(10) Uani 1 1 d . . .
O6 O 0.6887(2) 0.1891(2) 0.33993(16) 0.0454(8) Uani 1 1 d . . .
O7 O 0.70230(19) 0.0258(2) 0.36238(15) 0.0431(8) Uani 1 1 d . . .
O8 O 0.6907(2) -0.0229(3) 0.47508(16) 0.0522(10) Uani 1 1 d . . .
O9 O 0.89699(19) 0.3091(2) 0.72104(16) 0.0429(8) Uani 1 1 d . . .
O10 O 0.9955(2) 0.3298(3) 0.68055(19) 0.0599(11) Uani 1 1 d . . .
O11 O 0.8004(2) -0.0486(2) 0.68303(18) 0.0505(9) Uani 1 1 d . . .
O12 O 0.78755(19) 0.0719(2) 0.73630(16) 0.0419(8) Uani 1 1 d . . .
O13 O 0.8117(2) 0.3517(2) 0.81181(17) 0.0447(8) Uani 1 1 d . . .
O14 O 0.6588(2) 0.0704(2) 0.76860(17) 0.0448(8) Uani 1 1 d . . .
O15 O 0.6576(2) 0.3014(2) 0.87202(18) 0.0562(11) Uani 1 1 d . . .
O16 O 0.7514(2) 0.1963(3) 0.64176(16) 0.0506(9) Uani 1 1 d . . .
O17 O 0.7566(2) 0.1713(3) 0.54149(17) 0.0620(12) Uani 1 1 d . . .
O18 O 0.58431(19) 0.1061(3) 0.39949(14) 0.0456(9) Uani 1 1 d . . .
O19 O 0.4734(2) 0.0897(3) 0.41344(18) 0.0634(12) Uani 1 1 d . . .
O20 O 0.8205(2) 0.0590(3) 0.4565(2) 0.0760(14) Uani 1 1 d . . .
O21 O 0.7984(3) 0.2362(3) 0.4288(2) 0.0708(13) Uani 1 1 d . . .
O22 O 0.58385(19) 0.0782(3) 0.27379(16) 0.0497(9) Uani 1 1 d . . .
O23 O 0.8062(3) 0.0840(4) 0.2927(3) 0.103(2) Uani 1 1 d . . .
O24 O 0.8485(4) 0.2090(4) 0.3192(3) 0.115(2) Uani 1 1 d . . .
O25 O 0.9105(5) 0.1128(6) 0.2978(6) 0.198(4) Uani 1 1 d U . .
O26 O 0.6114(7) 0.2730(7) 0.0097(6) 0.205(5) Uani 1 1 d . . .
O27 O 0.6331(7) 0.3913(7) -0.0169(3) 0.203(5) Uani 1 1 d . . .
O28 O 0.6343(4) 0.3731(5) 0.0745(3) 0.119(2) Uani 1 1 d . . .
O29 O 0.4292(2) 0.0410(3) 0.2956(2) 0.0631(11) Uani 1 1 d . . .
O30 O 1.0080(5) 0.3454(6) 0.5514(3) 0.151(3) Uani 1 1 d . . .
O31 O 0.9512(6) 0.1435(10) 0.4497(7) 0.258(7) Uani 1 1 d . . .
O32 O 0.8689(8) 0.3134(16) 0.5247(6) 0.368(13) Uani 1 1 d . . .

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
C1 0.065(4) 0.078(5) 0.054(3) 0.032(3) 0.003(3) -0.018(4)
C2 0.049(3) 0.029(2) 0.042(2) 0.003(2) -0.002(2) 0.002(2)
C3 0.060(4) 0.045(3) 0.067(4) 0.016(3) -0.004(3) 0.002(3)
C4 0.079(5) 0.059(5) 0.096(5) 0.026(4) -0.015(4) 0.021(4)
C5 0.048(4) 0.057(4) 0.095(5) 0.004(4) -0.009(3) 0.015(3)
C6 0.041(3) 0.047(3) 0.054(3) 0.001(3) 0.002(2) 0.008(2)
C7 0.040(3) 0.032(2) 0.037(2) -0.0021(19) 0.0011(18) 0.003(2)
C8 0.031(3) 0.055(4) 0.068(4) -0.007(3) 0.006(2) 0.005(2)
C9 0.047(4) 0.082(5) 0.086(5) 0.002(4) 0.023(3) -0.015(3)
C10 0.061(5) 0.112(7) 0.098(6) 0.014(5) 0.045(4) -0.005(4)
C11 0.067(5) 0.088(5) 0.073(4) 0.017(4) 0.029(4) -0.011(4)
C12 0.068(4) 0.049(3) 0.033(2) 0.000(2) 0.019(2) 0.001(3)
C13 0.062(4) 0.045(3) 0.029(2) 0.000(2) 0.006(2) 0.008(3)
C14 0.083(5) 0.069(4) 0.034(3) 0.011(3) 0.002(3) 0.015(4)
C15 0.084(5) 0.079(5) 0.037(3) 0.010(3) -0.012(3) 0.018(4)
C16 0.053(4) 0.068(4) 0.045(3) -0.003(3) -0.010(2) 0.013(3)
C17 0.040(3) 0.040(3) 0.035(2) -0.004(2) -0.0034(19) 0.008(2)
C18 0.047(3) 0.027(2) 0.0290(19) -0.0020(17) 0.0012(18) 0.0028(19)
C19 0.032(3) 0.099(5) 0.064(4) 0.010(4) -0.004(3) -0.002(3)
C20 0.041(3) 0.051(3) 0.040(2) -0.010(2) 0.008(2) -0.012(2)
C21 0.039(3) 0.044(3) 0.049(3) -0.011(2) 0.012(2) -0.011(2)
C22 0.050(4) 0.065(4) 0.082(4) -0.021(3) 0.038(3) -0.016(3)
C23 0.073(5) 0.068(5) 0.116(6) -0.036(4) 0.060(5) -0.010(4)
C24 0.066(4) 0.044(3) 0.102(5) -0.025(3) 0.040(4) -0.005(3)
C25 0.040(3) 0.039(3) 0.050(3) -0.008(2) 0.015(2) -0.003(2)
C26 0.041(3) 0.032(3) 0.043(2) 0.002(2) 0.008(2) 0.002(2)
C27 0.132(8) 0.065(5) 0.068(4) -0.021(4) 0.003(5) 0.026(5)
C28 0.039(3) 0.045(3) 0.067(3) 0.009(3) 0.006(2) -0.002(2)
C29 0.050(4) 0.046(4) 0.099(5) 0.002(4) 0.014(3) -0.007(3)
C30 0.062(5) 0.058(4) 0.110(6) 0.032(4) 0.001(4) 0.000(3)
C31 0.062(4) 0.071(5) 0.074(4) 0.033(4) 0.000(3) -0.009(4)
C32 0.045(3) 0.061(4) 0.059(3) 0.020(3) 0.004(3) -0.010(3)
C33 0.030(2) 0.053(3) 0.054(3) 0.008(3) 0.004(2) -0.009(2)
C34 0.055(4) 0.083(5) 0.049(3) 0.027(3) 0.004(3) -0.016(3)
C35 0.100(6) 0.111(6) 0.033(3) 0.007(3) 0.024(3) -0.028(5)
C36 0.085(5) 0.119(7) 0.030(3) -0.007(3) 0.010(3) -0.014(5)
C37 0.070(5) 0.108(6) 0.042(3) -0.017(4) 0.012(3) 0.005(4)
C38 0.040(3) 0.064(4) 0.047(3) -0.017(3) 0.004(2) 0.008(3)
C39 0.043(3) 0.050(3) 0.048(3) -0.011(2) 0.002(2) 0.006(2)
C40 0.068(4) 0.044(3) 0.073(4) -0.013(3) 0.005(3) 0.004(3)
C41 0.075(5) 0.047(4) 0.083(5) -0.010(4) 0.010(4) 0.002(3)
C42 0.066(4) 0.047(3) 0.063(3) 0.007(3) 0.010(3) 0.010(3)
C43 0.043(3) 0.046(3) 0.047(3) -0.002(2) 0.004(2) 0.011(2)
C44 0.035(3) 0.043(3) 0.044(2) -0.003(2) -0.0006(19) 0.010(2)
C45 0.081(5) 0.076(5) 0.038(3) 0.012(3) -0.003(3) 0.011(4)
C46 0.045(3) 0.047(3) 0.033(2) -0.007(2) -0.0013(19) 0.001(2)
C47 0.050(3) 0.037(3) 0.030(2) -0.0042(19) 0.0045(19) -0.001(2)
C48 0.054(3) 0.047(3) 0.035(2) -0.006(2) 0.009(2) -0.003(2)
C49 0.059(4) 0.067(4) 0.044(3) -0.005(3) 0.020(3) -0.007(3)
C50 0.045(3) 0.068(4) 0.042(3) -0.008(3) 0.007(2) -0.008(3)
C51 0.040(3) 0.043(3) 0.036(2) -0.004(2) 0.0035(19) -0.003(2)
C52 0.039(3) 0.051(3) 0.036(2) -0.001(2) -0.0022(19) -0.002(2)
Dy1 0.02984(10) 0.02915(10) 0.02815(9) -0.00330(8) 0.00444(7) -0.00268(9)
Dy2 0.03917(13) 0.04843(15) 0.02937(10) -0.00287(10) 0.00253(8) -0.00027(11)
N1 0.035(2) 0.049(3) 0.059(3) 0.000(2) 0.011(2) 0.0005(19)
N2 0.058(3) 0.040(2) 0.041(2) 0.0005(19) 0.019(2) -0.007(2)
N3 0.054(3) 0.079(4) 0.041(2) 0.011(3) 0.011(2) -0.012(3)
N4 0.043(3) 0.075(4) 0.035(2) -0.011(2) 0.0058(18) 0.005(2)
N5 0.054(4) 0.056(4) 0.124(5) 0.003(4) 0.037(4) -0.007(3)
N6 0.086(5) 0.093(5) 0.054(3) 0.001(3) 0.022(3) -0.014(4)
N7 0.035(2) 0.037(2) 0.0372(19) -0.0069(16) 0.0084(15) -0.0039(16)
N8 0.041(2) 0.041(2) 0.0321(18) -0.0040(17) 0.0003(16) -0.0036(18)
Ni1 0.0345(3) 0.0343(3) 0.0337(3) -0.0004(2) 0.0094(2) -0.0013(2)
Ni2 0.0375(4) 0.0611(4) 0.0307(3) -0.0007(3) 0.0057(2) -0.0012(3)
O1 0.051(2) 0.042(2) 0.0434(18) 0.0088(16) 0.0046(16) -0.0037(17)
O2 0.0327(17) 0.0346(18) 0.0324(14) 0.0056(13) 0.0055(12) 0.0041(13)
O3 0.0366(18) 0.0400(19) 0.0272(14) 0.0010(13) 0.0026(12) -0.0003(14)
O4 0.0332(18) 0.049(2) 0.0423(17) -0.0001(16) 0.0001(14) 0.0014(15)
O5 0.072(3) 0.044(2) 0.052(2) -0.0024(18) 0.0116(19) 0.003(2)
O6 0.050(2) 0.047(2) 0.0387(17) 0.0044(16) 0.0051(15) 0.0016(17)
O7 0.048(2) 0.047(2) 0.0331(15) -0.0007(15) 0.0036(14) 0.0046(17)
O8 0.068(3) 0.054(2) 0.0340(17) 0.0046(17) 0.0040(17) 0.010(2)
O9 0.043(2) 0.0368(19) 0.0507(19) -0.0082(16) 0.0140(16) -0.0082(16)
O10 0.054(3) 0.065(3) 0.064(2) -0.017(2) 0.020(2) -0.032(2)
O11 0.061(3) 0.0314(19) 0.062(2) -0.0085(17) 0.0202(19) -0.0078(17)
O12 0.047(2) 0.0313(18) 0.0512(19) -0.0045(15) 0.0194(16) -0.0028(15)
O13 0.050(2) 0.0345(19) 0.0497(19) -0.0110(16) 0.0058(16) -0.0018(16)
O14 0.045(2) 0.0358(19) 0.055(2) -0.0115(16) 0.0115(16) -0.0062(16)
O15 0.088(3) 0.035(2) 0.051(2) -0.0094(17) 0.029(2) -0.006(2)
O16 0.052(2) 0.059(2) 0.0370(17) -0.0109(17) -0.0063(15) 0.0041(19)
O17 0.043(2) 0.104(4) 0.0382(19) -0.014(2) 0.0054(16) -0.009(2)
O18 0.044(2) 0.063(2) 0.0292(15) -0.0035(15) 0.0012(14) -0.0010(17)
O19 0.043(2) 0.098(4) 0.048(2) -0.013(2) 0.0013(17) -0.018(2)
O20 0.045(3) 0.088(4) 0.091(3) -0.012(3) -0.002(2) 0.009(2)
O21 0.062(3) 0.083(3) 0.066(3) -0.004(3) 0.006(2) -0.021(3)
O22 0.038(2) 0.070(3) 0.0412(18) 0.0002(18) 0.0040(15) 0.0013(18)
O23 0.045(3) 0.086(4) 0.178(6) -0.013(4) 0.016(3) -0.011(3)
O24 0.174(7) 0.072(4) 0.109(5) -0.002(4) 0.058(5) -0.023(4)
O25 0.115(7) 0.150(7) 0.354(12) -0.050(8) 0.114(8) -0.027(6)
O26 0.270(14) 0.108(7) 0.230(12) -0.044(8) 0.013(10) -0.044(8)
O27 0.381(17) 0.165(8) 0.077(5) 0.023(5) 0.079(7) 0.000(10)
O28 0.140(6) 0.161(7) 0.058(3) -0.011(4) 0.024(3) 0.019(5)
O29 0.062(3) 0.054(3) 0.065(3) 0.001(2) -0.017(2) -0.015(2)
O30 0.172(8) 0.182(8) 0.101(5) 0.010(5) 0.023(5) -0.039(7)
O31 0.155(10) 0.292(16) 0.308(16) 0.070(13) -0.030(10) -0.069(10)
O32 0.228(15) 0.70(4) 0.173(11) -0.175(17) 0.012(10) -0.186(19)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.438(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.364(6) . ?
C2 C3 1.379(8) . ?
C2 C7 1.418(7) . ?
C3 C4 1.372(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.412(7) . ?
C6 C8 1.451(8) . ?
C7 O2 1.319(6) . ?
C8 N1 1.273(7) . ?
C8 H8 0.9300 . ?
C9 N1 1.474(7) . ?
C9 C10 1.525(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.461(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.479(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.273(7) . ?
C12 C13 1.451(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(8) . ?
C13 C18 1.417(7) . ?
C14 C15 1.351(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(7) . ?
C16 H16 0.9300 . ?
C17 O4 1.388(6) . ?
C17 C18 1.410(7) . ?
C18 O3 1.308(5) . ?
C19 O4 1.426(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O10 1.242(6) . ?
C20 O9 1.261(6) . ?
C20 C21 1.497(8) . ?
C21 N7 1.330(6) . ?
C21 C22 1.398(7) . ?
C22 C23 1.351(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(7) . ?
C24 H24 0.9300 . ?
C25 N7 1.333(6) . ?
C25 C26 1.505(7) . ?
C26 O11 1.232(6) . ?
C26 O12 1.274(5) . ?
C27 O5 1.424(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.371(9) . ?
C28 O5 1.376(7) . ?
C28 C33 1.425(8) . ?
C29 C30 1.406(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.351(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.401(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.401(8) . ?
C32 C34 1.452(10) . ?
C33 O6 1.321(7) . ?
C34 N3 1.274(9) . ?
C34 H34 0.9300 . ?
C35 N3 1.479(8) . ?
C35 C36 1.502(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.487(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 N4 1.471(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N4 1.258(8) . ?
C38 C39 1.446(8) . ?
C38 H38 0.9300 . ?
C39 C44 1.404(7) . ?
C39 C40 1.408(9) . ?
C40 C41 1.339(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.402(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.379(8) . ?
C42 H42 0.9300 . ?
C43 O8 1.378(7) . ?
C43 C44 1.401(7) . ?
C44 O7 1.326(6) . ?
C45 O8 1.451(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 O16 1.243(6) . ?
C46 O17 1.248(6) . ?
C46 C47 1.509(7) . ?
C47 N8 1.340(6) . ?
C47 C48 1.392(7) . ?
C48 C49 1.355(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.381(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.376(7) . ?
C50 H50 0.9300 . ?
C51 N8 1.321(6) . ?
C51 C52 1.520(7) . ?
C52 O19 1.216(6) . ?
C52 O18 1.260(6) . ?
Dy1 O2 2.329(3) . ?
Dy1 O16 2.339(3) . ?
Dy1 O3 2.344(3) . ?
Dy1 O9 2.367(3) . ?
Dy1 O13 2.408(3) . ?
Dy1 O12 2.429(3) . ?
Dy1 N7 2.520(4) . ?
Dy1 O4 2.579(3) . ?
Dy1 O1 2.645(4) . ?
Dy1 Ni1 3.4976(6) . ?
Dy2 O6 2.303(3) . ?
Dy2 O7 2.307(3) . ?
Dy2 O17 2.387(4) . ?
Dy2 O18 2.429(4) . ?
Dy2 O20 2.435(5) . ?
Dy2 O21 2.438(5) . ?
Dy2 N8 2.500(4) . ?
Dy2 O8 2.540(4) . ?
Dy2 O5 2.579(4) . ?
Dy2 Ni2 3.4638(6) . ?
N1 Ni1 2.013(5) . ?
N2 Ni1 2.030(4) . ?
N3 Ni2 2.021(5) . ?
N4 Ni2 2.040(5) . ?
N5 O23 1.177(7) . ?
N5 O25 1.183(10) . ?
N5 O24 1.236(8) . ?
N6 O26 1.155(10) . ?
N6 O27 1.168(9) . ?
N6 O28 1.190(8) . ?
Ni1 O3 2.020(3) . ?
Ni1 O2 2.024(3) . ?
Ni1 O14 2.107(3) . ?
Ni1 O15 2.121(4) . ?
Ni2 O7 2.024(3) . ?
Ni2 O6 2.024(4) . ?
Ni2 O22 2.105(4) . ?
Ni2 O23 2.160(5) . ?

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 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.8(5) . . ?
O1 C2 C7 113.6(4) . . ?
C3 C2 C7 121.6(5) . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.0(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.6(6) . . ?
C5 C6 C8 117.0(6) . . ?
C7 C6 C8 123.3(5) . . ?
O2 C7 C6 124.1(5) . . ?
O2 C7 C2 118.1(4) . . ?
C6 C7 C2 117.7(5) . . ?
N1 C8 C6 129.2(5) . . ?
N1 C8 H8 115.4 . . ?
C6 C8 H8 115.4 . . ?
N1 C9 C10 112.0(6) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 115.5(6) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 N2 115.2(6) . . ?
C10 C11 H11A 108.5 . . ?
N2 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
N2 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N2 C12 C13 128.4(5) . . ?
N2 C12 H12 115.8 . . ?
C13 C12 H12 115.8 . . ?
C14 C13 C18 119.4(6) . . ?
C14 C13 C12 116.3(5) . . ?
C18 C13 C12 124.1(5) . . ?
C15 C14 C13 121.8(6) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 118.6(6) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 O4 124.5(5) . . ?
C16 C17 C18 122.0(5) . . ?
O4 C17 C18 113.5(4) . . ?
O3 C18 C17 117.9(4) . . ?
O3 C18 C13 124.5(5) . . ?
C17 C18 C13 117.6(4) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 C20 O9 125.9(5) . . ?
O10 C20 C21 119.3(5) . . ?
O9 C20 C21 114.7(4) . . ?
N7 C21 C22 120.7(5) . . ?
N7 C21 C20 113.9(4) . . ?
C22 C21 C20 125.3(5) . . ?
C23 C22 C21 119.2(5) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 118.1(6) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
N7 C25 C24 122.0(5) . . ?
N7 C25 C26 114.4(4) . . ?
C24 C25 C26 123.5(5) . . ?
O11 C26 O12 125.5(5) . . ?
O11 C26 C25 119.5(4) . . ?
O12 C26 C25 115.0(4) . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 O5 124.1(6) . . ?
C29 C28 C33 120.7(6) . . ?
O5 C28 C33 115.2(5) . . ?
C28 C29 C30 119.8(7) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.9(7) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 121.9(6) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C33 C32 C31 119.1(6) . . ?
C33 C32 C34 124.1(6) . . ?
C31 C32 C34 116.7(6) . . ?
O6 C33 C32 123.8(5) . . ?
O6 C33 C28 117.8(5) . . ?
C32 C33 C28 118.5(6) . . ?
N3 C34 C32 128.2(5) . . ?
N3 C34 H34 115.9 . . ?
C32 C34 H34 115.9 . . ?
N3 C35 C36 112.1(5) . . ?
N3 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
N3 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 115.2(7) . . ?
C37 C36 H36A 108.5 . . ?
C35 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
N4 C37 C36 112.8(6) . . ?
N4 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
N4 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
N4 C38 C39 128.7(5) . . ?
N4 C38 H38 115.6 . . ?
C39 C38 H38 115.6 . . ?
C44 C39 C40 118.7(5) . . ?
C44 C39 C38 124.7(6) . . ?
C40 C39 C38 116.5(5) . . ?
C41 C40 C39 121.9(6) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 120.0(7) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 119.6(6) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
O8 C43 C42 124.3(5) . . ?
O8 C43 C44 114.8(5) . . ?
C42 C43 C44 120.9(5) . . ?
O7 C44 C43 117.7(5) . . ?
O7 C44 C39 123.5(5) . . ?
C43 C44 C39 118.7(5) . . ?
O8 C45 H45A 109.5 . . ?
O8 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O8 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O16 C46 O17 126.5(5) . . ?
O16 C46 C47 117.9(4) . . ?
O17 C46 C47 115.6(4) . . ?
N8 C47 C48 121.3(5) . . ?
N8 C47 C46 113.7(4) . . ?
C48 C47 C46 125.0(4) . . ?
C49 C48 C47 118.7(5) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C50 119.7(5) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C51 C50 C49 118.9(5) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
N8 C51 C50 121.8(5) . . ?
N8 C51 C52 115.1(4) . . ?
C50 C51 C52 123.2(5) . . ?
O19 C52 O18 127.3(5) . . ?
O19 C52 C51 118.3(5) . . ?
O18 C52 C51 114.4(4) . . ?
O2 Dy1 O16 79.27(12) . . ?
O2 Dy1 O3 66.16(11) . . ?
O16 Dy1 O3 126.20(13) . . ?
O2 Dy1 O9 135.14(12) . . ?
O16 Dy1 O9 97.58(13) . . ?
O3 Dy1 O9 136.04(12) . . ?
O2 Dy1 O13 80.13(12) . . ?
O16 Dy1 O13 137.20(14) . . ?
O3 Dy1 O13 76.86(12) . . ?
O9 Dy1 O13 72.33(12) . . ?
O2 Dy1 O12 96.03(12) . . ?
O16 Dy1 O12 72.75(13) . . ?
O3 Dy1 O12 71.49(11) . . ?
O9 Dy1 O12 126.10(12) . . ?
O13 Dy1 O12 146.71(12) . . ?
O2 Dy1 N7 148.62(12) . . ?
O16 Dy1 N7 72.25(13) . . ?
O3 Dy1 N7 122.00(12) . . ?
O9 Dy1 N7 63.25(12) . . ?
O13 Dy1 N7 130.30(13) . . ?
O12 Dy1 N7 63.35(12) . . ?
O2 Dy1 O4 126.09(10) . . ?
O16 Dy1 O4 147.88(13) . . ?
O3 Dy1 O4 62.96(11) . . ?
O9 Dy1 O4 78.11(12) . . ?
O13 Dy1 O4 72.36(12) . . ?
O12 Dy1 O4 84.11(12) . . ?
N7 Dy1 O4 77.61(12) . . ?
O2 Dy1 O1 62.29(11) . . ?
O16 Dy1 O1 66.17(13) . . ?
O3 Dy1 O1 122.49(11) . . ?
O9 Dy1 O1 75.42(12) . . ?
O13 Dy1 O1 71.05(12) . . ?
O12 Dy1 O1 136.10(12) . . ?
N7 Dy1 O1 115.20(12) . . ?
O4 Dy1 O1 139.77(12) . . ?
O2 Dy1 Ni1 33.65(7) . . ?
O16 Dy1 Ni1 99.43(10) . . ?
O3 Dy1 Ni1 33.66(8) . . ?
O9 Dy1 Ni1 155.08(8) . . ?
O13 Dy1 Ni1 82.82(9) . . ?
O12 Dy1 Ni1 76.66(8) . . ?
N7 Dy1 Ni1 139.92(9) . . ?
O4 Dy1 Ni1 96.44(8) . . ?
O1 Dy1 Ni1 95.04(8) . . ?
O6 Dy2 O7 68.17(13) . . ?
O6 Dy2 O17 138.82(16) . . ?
O7 Dy2 O17 145.63(15) . . ?
O6 Dy2 O18 74.03(12) . . ?
O7 Dy2 O18 72.80(12) . . ?
O17 Dy2 O18 127.45(12) . . ?
O6 Dy2 O20 110.13(16) . . ?
O7 Dy2 O20 74.83(15) . . ?
O17 Dy2 O20 74.83(16) . . ?
O18 Dy2 O20 142.70(16) . . ?
O6 Dy2 O21 70.90(15) . . ?
O7 Dy2 O21 111.49(14) . . ?
O17 Dy2 O21 72.80(15) . . ?
O18 Dy2 O21 139.15(15) . . ?
O20 Dy2 O21 70.97(18) . . ?
O6 Dy2 N8 126.18(13) . . ?
O7 Dy2 N8 123.36(13) . . ?
O17 Dy2 N8 64.00(13) . . ?
O18 Dy2 N8 63.68(12) . . ?
O20 Dy2 N8 123.69(16) . . ?
O21 Dy2 N8 125.09(15) . . ?
O6 Dy2 O8 130.52(13) . . ?
O7 Dy2 O8 64.61(12) . . ?
O17 Dy2 O8 90.34(15) . . ?
O18 Dy2 O8 78.78(13) . . ?
O20 Dy2 O8 70.89(16) . . ?
O21 Dy2 O8 141.15(16) . . ?
N8 Dy2 O8 72.63(13) . . ?
O6 Dy2 O5 64.86(13) . . ?
O7 Dy2 O5 129.22(13) . . ?
O17 Dy2 O5 84.88(15) . . ?
O18 Dy2 O5 76.80(14) . . ?
O20 Dy2 O5 139.65(16) . . ?
O21 Dy2 O5 69.82(16) . . ?
N8 Dy2 O5 74.02(13) . . ?
O8 Dy2 O5 144.86(13) . . ?
O6 Dy2 Ni2 34.14(10) . . ?
O7 Dy2 Ni2 34.16(9) . . ?
O17 Dy2 Ni2 160.06(10) . . ?
O18 Dy2 Ni2 72.14(8) . . ?
O20 Dy2 Ni2 90.93(12) . . ?
O21 Dy2 Ni2 89.54(11) . . ?
N8 Dy2 Ni2 135.79(9) . . ?
O8 Dy2 Ni2 98.22(8) . . ?
O5 Dy2 Ni2 97.89(9) . . ?
C8 N1 C9 117.1(5) . . ?
C8 N1 Ni1 122.6(4) . . ?
C9 N1 Ni1 120.2(4) . . ?
C12 N2 C11 117.7(5) . . ?
C12 N2 Ni1 122.9(4) . . ?
C11 N2 Ni1 119.4(4) . . ?
C34 N3 C35 117.4(6) . . ?
C34 N3 Ni2 123.9(4) . . ?
C35 N3 Ni2 118.6(5) . . ?
C38 N4 C37 116.5(6) . . ?
C38 N4 Ni2 123.0(4) . . ?
C37 N4 Ni2 120.4(5) . . ?
O23 N5 O25 120.6(8) . . ?
O23 N5 O24 125.7(7) . . ?
O25 N5 O24 112.2(8) . . ?
O26 N6 O27 117.3(10) . . ?
O26 N6 O28 126.8(10) . . ?
O27 N6 O28 115.8(9) . . ?
C21 N7 C25 119.7(4) . . ?
C21 N7 Dy1 119.6(3) . . ?
C25 N7 Dy1 120.1(3) . . ?
C51 N8 C47 119.6(4) . . ?
C51 N8 Dy2 120.6(3) . . ?
C47 N8 Dy2 119.7(3) . . ?
N1 Ni1 O3 169.36(15) . . ?
N1 Ni1 O2 91.74(16) . . ?
O3 Ni1 O2 78.20(12) . . ?
N1 Ni1 N2 98.16(19) . . ?
O3 Ni1 N2 92.07(17) . . ?
O2 Ni1 N2 169.73(17) . . ?
N1 Ni1 O14 91.61(17) . . ?
O3 Ni1 O14 85.32(14) . . ?
O2 Ni1 O14 91.66(13) . . ?
N2 Ni1 O14 90.80(16) . . ?
N1 Ni1 O15 91.53(19) . . ?
O3 Ni1 O15 91.52(16) . . ?
O2 Ni1 O15 87.82(14) . . ?
N2 Ni1 O15 89.18(16) . . ?
O14 Ni1 O15 176.83(17) . . ?
N1 Ni1 Dy1 129.39(13) . . ?
O3 Ni1 Dy1 40.02(8) . . ?
O2 Ni1 Dy1 39.62(9) . . ?
N2 Ni1 Dy1 131.41(14) . . ?
O14 Ni1 Dy1 79.87(10) . . ?
O15 Ni1 Dy1 97.79(11) . . ?
N3 Ni2 O7 170.3(2) . . ?
N3 Ni2 O6 91.1(2) . . ?
O7 Ni2 O6 79.30(14) . . ?
N3 Ni2 N4 98.3(2) . . ?
O7 Ni2 N4 91.37(17) . . ?
O6 Ni2 N4 170.03(17) . . ?
N3 Ni2 O22 92.68(18) . . ?
O7 Ni2 O22 88.68(15) . . ?
O6 Ni2 O22 88.33(15) . . ?
N4 Ni2 O22 87.94(17) . . ?
N3 Ni2 O23 94.4(2) . . ?
O7 Ni2 O23 84.9(2) . . ?
O6 Ni2 O23 94.9(2) . . ?
N4 Ni2 O23 87.7(2) . . ?
O22 Ni2 O23 172.2(2) . . ?
N3 Ni2 Dy2 130.54(17) . . ?
O7 Ni2 Dy2 39.80(10) . . ?
O6 Ni2 Dy2 39.67(10) . . ?
N4 Ni2 Dy2 131.16(14) . . ?
O22 Ni2 Dy2 90.87(10) . . ?
O23 Ni2 Dy2 87.1(2) . . ?
C2 O1 C1 116.8(4) . . ?
C2 O1 Dy1 116.7(3) . . ?
C1 O1 Dy1 124.0(4) . . ?
C7 O2 Ni1 125.1(3) . . ?
C7 O2 Dy1 128.0(3) . . ?
Ni1 O2 Dy1 106.73(13) . . ?
C18 O3 Ni1 125.7(3) . . ?
C18 O3 Dy1 127.7(3) . . ?
Ni1 O3 Dy1 106.32(13) . . ?
C17 O4 C19 115.3(4) . . ?
C17 O4 Dy1 118.0(3) . . ?
C19 O4 Dy1 126.7(3) . . ?
C28 O5 C27 116.5(5) . . ?
C28 O5 Dy2 115.6(3) . . ?
C27 O5 Dy2 125.5(4) . . ?
C33 O6 Ni2 125.8(3) . . ?
C33 O6 Dy2 126.5(3) . . ?
Ni2 O6 Dy2 106.19(16) . . ?
C44 O7 Ni2 125.3(3) . . ?
C44 O7 Dy2 125.5(3) . . ?
Ni2 O7 Dy2 106.04(16) . . ?
C43 O8 C45 117.4(5) . . ?
C43 O8 Dy2 116.5(3) . . ?
C45 O8 Dy2 125.6(4) . . ?
C20 O9 Dy1 127.9(3) . . ?
C26 O12 Dy1 124.5(3) . . ?
C46 O16 Dy1 176.5(4) . . ?
C46 O17 Dy2 126.6(4) . . ?
C52 O18 Dy2 126.1(3) . . ?
N5 O23 Ni2 135.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        30.12
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.109

# Attachment 'Crystal2.cif'

data_tr36a
_database_code_depnum_ccdc_archive 'CCDC 756911'
#TrackingRef 'Crystal2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H64 Dy2 N8 Ni2 O22'
_chemical_formula_weight         1811.71

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   11.6443(4)
_cell_length_b                   16.3722(4)
_cell_length_c                   19.2871(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.641(3)
_cell_angle_gamma                90.00
_cell_volume                     3644.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    56849
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      33.68

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    2.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4116
_exptl_absorpt_correction_T_max  0.6151
_exptl_absorpt_process_details   ?

_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  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66090
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         33.47
_reflns_number_total             14129
_reflns_number_gt                10017
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
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^)+(0.0152P)^2^+10.9554P] 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_number_reflns         14129
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.028
_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
C1 C 0.7669(6) 0.5711(4) 0.2247(4) 0.0697(19) Uani 1 1 d . . .
H1A H 0.8076 0.5201 0.2317 0.105 Uiso 1 1 calc R . .
H1B H 0.7505 0.5821 0.1755 0.105 Uiso 1 1 calc R . .
H1C H 0.6957 0.5679 0.2445 0.105 Uiso 1 1 calc R . .
C2 C 0.8768(5) 0.6265(3) 0.3286(3) 0.0433(11) Uani 1 1 d . . .
C3 C 0.8444(6) 0.5646(4) 0.3703(4) 0.0623(16) Uani 1 1 d . . .
H3 H 0.7938 0.5241 0.3511 0.075 Uiso 1 1 calc R . .
C4 C 0.8875(7) 0.5628(4) 0.4410(4) 0.074(2) Uani 1 1 d . . .
H4 H 0.8646 0.5217 0.4695 0.089 Uiso 1 1 calc R . .
C5 C 0.9634(6) 0.6216(4) 0.4685(3) 0.0651(17) Uani 1 1 d . . .
H5 H 0.9926 0.6196 0.5157 0.078 Uiso 1 1 calc R . .
C6 C 0.9984(5) 0.6851(3) 0.4268(3) 0.0438(11) Uani 1 1 d . . .
C7 C 0.9561(4) 0.6870(3) 0.3550(2) 0.0350(9) Uani 1 1 d . . .
C8 C 1.0768(4) 0.7448(4) 0.4610(2) 0.0459(11) Uani 1 1 d . . .
H8 H 1.1075 0.7333 0.5070 0.055 Uiso 1 1 calc R . .
C9 C 1.1926(5) 0.8618(4) 0.4825(3) 0.0569(15) Uani 1 1 d . . .
H9A H 1.2687 0.8572 0.4676 0.068 Uiso 1 1 calc R . .
H9B H 1.1977 0.8411 0.5299 0.068 Uiso 1 1 calc R . .
C10 C 1.1571(6) 0.9506(4) 0.4815(3) 0.0645(17) Uani 1 1 d . . .
H10A H 1.0746 0.9536 0.4841 0.077 Uiso 1 1 calc R . .
H10B H 1.1969 0.9770 0.5229 0.077 Uiso 1 1 calc R . .
C11 C 1.1824(6) 0.9968(4) 0.4186(3) 0.0675(19) Uani 1 1 d . . .
H11A H 1.1691 1.0544 0.4261 0.081 Uiso 1 1 calc R . .
H11B H 1.2638 0.9900 0.4138 0.081 Uiso 1 1 calc R . .
C12 C 1.0913(5) 1.0273(3) 0.3069(3) 0.0454(12) Uani 1 1 d . . .
H12 H 1.1158 1.0795 0.3210 0.054 Uiso 1 1 calc R . .
C13 C 1.0340(4) 1.0205(3) 0.2353(3) 0.0388(10) Uani 1 1 d . . .
C14 C 1.0255(6) 1.0920(3) 0.1948(3) 0.0590(16) Uani 1 1 d . . .
H14 H 1.0531 1.1409 0.2151 0.071 Uiso 1 1 calc R . .
C15 C 0.9773(7) 1.0911(4) 0.1261(3) 0.071(2) Uani 1 1 d . . .
H15 H 0.9711 1.1395 0.1005 0.086 Uiso 1 1 calc R . .
C16 C 0.9376(6) 1.0181(3) 0.0941(3) 0.0524(13) Uani 1 1 d . . .
H16 H 0.9068 1.0169 0.0471 0.063 Uiso 1 1 calc R . .
C17 C 0.9451(4) 0.9481(3) 0.1335(2) 0.0365(9) Uani 1 1 d . . .
C18 C 0.9918(4) 0.9471(2) 0.2045(2) 0.0303(8) Uani 1 1 d . . .
C19 C 0.8506(5) 0.8670(4) 0.0384(3) 0.0528(14) Uani 1 1 d . . .
H19A H 0.7800 0.8979 0.0352 0.079 Uiso 1 1 calc R . .
H19B H 0.8331 0.8111 0.0263 0.079 Uiso 1 1 calc R . .
H19C H 0.8994 0.8894 0.0067 0.079 Uiso 1 1 calc R . .
C20 C 0.6997(4) 0.7799(3) 0.1924(2) 0.0344(9) Uani 1 1 d . . .
C21 C 0.5454(4) 0.8210(3) 0.2631(3) 0.0468(13) Uani 1 1 d . . .
H21 H 0.6030 0.8450 0.2946 0.056 Uiso 1 1 calc R . .
C22 C 0.5741(3) 0.7838(3) 0.2031(2) 0.0325(8) Uani 1 1 d . . .
C23 C 0.4882(3) 0.7490(3) 0.1562(2) 0.0328(7) Uani 1 1 d . . .
H23 H 0.5070 0.7241 0.1158 0.039 Uiso 1 1 calc R . .
C24 C 0.2210(3) 0.7889(3) 0.2458(2) 0.0305(8) Uani 1 1 d . . .
C25 C 0.4317(4) 0.8225(3) 0.2762(3) 0.0437(12) Uani 1 1 d . . .
H25 H 0.4134 0.8470 0.3168 0.052 Uiso 1 1 calc R . .
C26 C 0.3443(3) 0.7878(3) 0.2293(2) 0.0294(8) Uani 1 1 d . . .
C27 C 0.3735(3) 0.7511(3) 0.1692(2) 0.0317(7) Uani 1 1 d . . .
H27 H 0.3160 0.7277 0.1373 0.038 Uiso 1 1 calc R . .
C28 C 0.9817(4) 0.6307(3) 0.0986(2) 0.0314(8) Uani 1 1 d . . .
C29 C 0.9919(4) 0.5635(3) 0.0472(2) 0.0313(8) Uani 1 1 d . . .
C30 C 0.9834(4) 0.4829(3) 0.0680(2) 0.0382(10) Uani 1 1 d . . .
H30 H 0.9724 0.4712 0.1138 0.046 Uiso 1 1 calc R . .
C31 C 1.0087(4) 0.5807(3) -0.0209(2) 0.0369(9) Uani 1 1 d . . .
H31 H 1.0147 0.6346 -0.0353 0.044 Uiso 1 1 calc R . .
C32 C 0.2402(11) 0.7364(11) -0.0049(5) 0.138(6) Uani 1 1 d . . .
C33 C 0.1685(8) 0.8051(5) 0.0260(4) 0.091(3) Uani 1 1 d . . .
H33A H 0.0987 0.7822 0.0393 0.137 Uiso 1 1 calc R . .
H33B H 0.1490 0.8467 -0.0087 0.137 Uiso 1 1 calc R . .
H33C H 0.2137 0.8286 0.0663 0.137 Uiso 1 1 calc R . .
C34 C 0.7060(9) 0.9906(7) -0.1419(5) 0.104(3) Uani 1 1 d . . .
C35 C 0.6552(8) 0.9599(8) -0.2070(5) 0.128(4) Uani 1 1 d . . .
H35A H 0.5737 0.9719 -0.2135 0.192 Uiso 1 1 calc R . .
H35B H 0.6663 0.9018 -0.2082 0.192 Uiso 1 1 calc R . .
H35C H 0.6908 0.9850 -0.2437 0.192 Uiso 1 1 calc R . .
Dy1 Dy 0.938227(14) 0.752140(14) 0.192937(9) 0.02589(4) Uani 1 1 d . . .
N1 N 1.1091(3) 0.8116(3) 0.43596(19) 0.0397(9) Uani 1 1 d . . .
N2 N 1.1126(3) 0.9715(2) 0.3528(2) 0.0393(9) Uani 1 1 d . . .
N3 N 0.2871(11) 0.6865(7) -0.0287(7) 0.165(6) Uani 1 1 d . . .
N4 N 0.7486(10) 1.0150(8) -0.0914(5) 0.171(5) Uani 1 1 d . . .
Ni1 Ni 1.05696(4) 0.85331(3) 0.33796(3) 0.02730(10) Uani 1 1 d . . .
O1 O 0.8375(3) 0.6357(2) 0.25827(19) 0.0482(9) Uani 1 1 d . . .
O2 O 0.9880(2) 0.74151(19) 0.31107(14) 0.0331(6) Uani 1 1 d . . .
O3 O 0.9935(3) 0.87789(17) 0.23826(14) 0.0303(6) Uani 1 1 d . . .
O4 O 0.9097(3) 0.87125(19) 0.10871(15) 0.0366(7) Uani 1 1 d . . .
O5 O 0.7732(2) 0.8146(2) 0.23681(18) 0.0451(9) Uani 1 1 d . . .
O6 O 0.7307(2) 0.7403(2) 0.14188(15) 0.0390(7) Uani 1 1 d . . .
O7 O 0.1439(2) 0.7584(2) 0.20171(16) 0.0387(7) Uani 1 1 d . . .
O8 O 0.2083(2) 0.8210(2) 0.30311(16) 0.0390(7) Uani 1 1 d . . .
O9 O 0.9862(3) 0.6138(2) 0.16199(17) 0.0439(8) Uani 1 1 d . . .
O10 O 0.9659(3) 0.70278(19) 0.07704(16) 0.0381(7) Uani 1 1 d . . .
O11 O 0.8836(3) 0.8895(2) 0.36054(18) 0.0462(8) Uani 1 1 d . . .

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
C1 0.066(4) 0.058(4) 0.085(5) -0.013(3) 0.008(4) -0.033(3)
C2 0.045(3) 0.038(2) 0.051(3) 0.002(2) 0.020(2) -0.007(2)
C3 0.064(4) 0.049(3) 0.079(4) 0.008(3) 0.024(3) -0.019(3)
C4 0.094(5) 0.058(4) 0.074(4) 0.028(3) 0.023(4) -0.013(4)
C5 0.075(4) 0.070(4) 0.052(3) 0.024(3) 0.016(3) 0.001(3)
C6 0.045(3) 0.046(3) 0.042(2) 0.010(2) 0.011(2) 0.007(2)
C7 0.029(2) 0.037(2) 0.042(2) 0.0055(17) 0.0131(17) 0.0012(17)
C8 0.042(2) 0.062(3) 0.0337(19) 0.009(2) 0.0046(17) 0.013(3)
C9 0.047(3) 0.077(4) 0.042(3) -0.003(3) -0.014(2) -0.003(3)
C10 0.063(4) 0.077(4) 0.048(3) -0.023(3) -0.012(3) 0.006(3)
C11 0.075(4) 0.058(4) 0.061(4) -0.012(3) -0.024(3) -0.014(3)
C12 0.045(3) 0.032(2) 0.056(3) -0.013(2) -0.002(2) -0.006(2)
C13 0.041(3) 0.028(2) 0.047(2) -0.0043(17) 0.004(2) -0.0010(18)
C14 0.082(5) 0.030(2) 0.063(4) -0.002(2) -0.001(3) -0.010(3)
C15 0.111(6) 0.039(3) 0.060(4) 0.010(3) -0.001(4) -0.003(3)
C16 0.067(4) 0.046(3) 0.042(3) 0.007(2) 0.000(3) 0.002(3)
C17 0.033(2) 0.037(2) 0.039(2) -0.0012(17) 0.0033(18) 0.0038(18)
C18 0.0261(19) 0.0293(18) 0.036(2) -0.0025(15) 0.0059(15) 0.0013(15)
C19 0.056(3) 0.055(3) 0.042(3) -0.003(2) -0.012(2) 0.000(3)
C20 0.0203(17) 0.047(2) 0.036(2) -0.0068(17) 0.0042(15) -0.0019(16)
C21 0.0186(18) 0.068(3) 0.054(3) -0.030(2) 0.0051(18) -0.006(2)
C22 0.0174(16) 0.040(2) 0.041(2) -0.0074(17) 0.0068(15) -0.0016(15)
C23 0.0212(14) 0.045(2) 0.0324(16) -0.007(2) 0.0050(13) 0.000(2)
C24 0.0151(15) 0.036(2) 0.040(2) -0.0041(16) 0.0057(15) -0.0014(14)
C25 0.0185(18) 0.064(3) 0.050(3) -0.027(2) 0.0092(17) -0.0053(19)
C26 0.0177(16) 0.034(2) 0.037(2) -0.0052(16) 0.0055(14) -0.0012(14)
C27 0.0173(13) 0.0425(19) 0.0348(17) -0.005(2) 0.0013(12) -0.001(2)
C28 0.0253(18) 0.033(2) 0.036(2) -0.0085(16) 0.0036(15) 0.0010(15)
C29 0.0268(19) 0.0324(19) 0.034(2) -0.0093(15) 0.0032(15) 0.0041(16)
C30 0.046(3) 0.035(2) 0.035(2) -0.0055(17) 0.0101(19) 0.0036(19)
C31 0.045(3) 0.030(2) 0.037(2) -0.0049(16) 0.0086(19) 0.0027(18)
C32 0.114(9) 0.231(16) 0.066(5) 0.043(8) 0.000(5) -0.091(10)
C33 0.108(7) 0.102(6) 0.066(5) 0.027(4) 0.021(5) 0.036(5)
C34 0.104(8) 0.139(9) 0.071(5) -0.001(6) 0.021(5) 0.001(7)
C35 0.078(6) 0.192(12) 0.114(8) -0.020(8) 0.011(6) -0.040(7)
Dy1 0.01757(6) 0.03137(8) 0.02919(7) -0.00854(8) 0.00480(5) -0.00217(8)
N1 0.0306(18) 0.055(2) 0.0325(18) -0.0004(16) 0.0002(15) 0.0023(17)
N2 0.0331(19) 0.040(2) 0.043(2) -0.0111(16) -0.0018(16) -0.0048(16)
N3 0.172(11) 0.162(10) 0.186(11) -0.066(8) 0.123(9) -0.042(8)
N4 0.164(11) 0.256(14) 0.093(7) -0.046(8) 0.013(7) 0.041(10)
Ni1 0.0190(2) 0.0352(3) 0.0277(2) -0.00485(19) 0.00319(17) 0.0003(2)
O1 0.048(2) 0.0458(19) 0.053(2) -0.0074(16) 0.0141(16) -0.0208(17)
O2 0.0328(13) 0.0348(15) 0.0325(13) -0.0026(12) 0.0071(11) -0.0078(13)
O3 0.0300(14) 0.0295(14) 0.0300(13) 0.0004(11) -0.0017(11) -0.0037(11)
O4 0.0409(18) 0.0347(15) 0.0324(15) -0.0022(12) -0.0022(13) 0.0039(13)
O5 0.0147(12) 0.066(2) 0.055(2) -0.0270(17) 0.0063(13) -0.0035(14)
O6 0.0205(12) 0.059(2) 0.0382(14) -0.0151(15) 0.0063(11) -0.0009(15)
O7 0.0177(11) 0.0504(19) 0.0487(16) -0.0182(15) 0.0068(11) -0.0073(14)
O8 0.0187(13) 0.061(2) 0.0383(16) -0.0124(14) 0.0066(12) 0.0013(13)
O9 0.060(2) 0.0366(17) 0.0363(16) -0.0070(13) 0.0115(16) 0.0033(16)
O10 0.0440(18) 0.0344(15) 0.0364(16) -0.0071(12) 0.0067(14) 0.0070(14)
O11 0.0310(17) 0.061(2) 0.0473(19) -0.0141(16) 0.0081(15) 0.0050(16)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.439(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.376(7) . ?
C2 O1 1.382(6) . ?
C2 C7 1.403(7) . ?
C3 C4 1.390(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.406(7) . ?
C6 C8 1.437(8) . ?
C7 O2 1.318(5) . ?
C8 N1 1.272(7) . ?
C8 H8 0.9300 . ?
C9 N1 1.481(6) . ?
C9 C10 1.511(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.492(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.473(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.273(6) . ?
C12 C13 1.456(7) . ?
C12 H12 0.9300 . ?
C13 C18 1.401(6) . ?
C13 C14 1.402(7) . ?
C14 C15 1.370(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(7) . ?
C16 H16 0.9300 . ?
C17 O4 1.389(5) . ?
C17 C18 1.404(6) . ?
C18 O3 1.306(5) . ?
C19 O4 1.439(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O6 1.262(5) . ?
C20 O5 1.263(5) . ?
C20 C22 1.506(6) . ?
C20 Dy1 2.813(4) . ?
C21 C25 1.382(6) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(5) . ?
C23 C27 1.392(5) . ?
C23 H23 0.9300 . ?
C24 O8 1.250(5) . ?
C24 O7 1.255(5) . ?
C24 C26 1.512(5) . ?
C25 C26 1.389(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(5) . ?
C27 H27 0.9300 . ?
C28 O9 1.248(5) . ?
C28 O10 1.257(5) . ?
C28 C29 1.496(5) . ?
C28 Dy1 2.787(4) . ?
C29 C31 1.382(6) . ?
C29 C30 1.387(6) . ?
C30 C31 1.392(6) 3_765 ?
C30 H30 0.9300 . ?
C31 C30 1.392(6) 3_765 ?
C31 H31 0.9300 . ?
C32 N3 1.116(18) . ?
C32 C33 1.566(18) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N4 1.108(12) . ?
C34 C35 1.408(13) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
Dy1 O2 2.282(3) . ?
Dy1 O3 2.295(3) . ?
Dy1 O7 2.381(3) 1_655 ?
Dy1 O9 2.427(3) . ?
Dy1 O5 2.427(3) . ?
Dy1 O10 2.438(3) . ?
Dy1 O6 2.493(3) . ?
Dy1 O4 2.532(3) . ?
Dy1 O1 2.644(3) . ?
Dy1 Ni1 3.3838(5) . ?
N1 Ni1 2.026(4) . ?
N2 Ni1 2.048(4) . ?
Ni1 O3 2.007(3) . ?
Ni1 O8 2.038(3) 1_655 ?
Ni1 O2 2.038(3) . ?
Ni1 O11 2.203(3) . ?
O7 Dy1 2.381(3) 1_455 ?
O8 Ni1 2.038(3) 1_455 ?

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 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 125.0(5) . . ?
C3 C2 C7 121.8(5) . . ?
O1 C2 C7 113.3(4) . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.4(6) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 119.2(5) . . ?
C7 C6 C8 123.8(4) . . ?
C5 C6 C8 117.0(5) . . ?
O2 C7 C2 118.2(4) . . ?
O2 C7 C6 123.8(4) . . ?
C2 C7 C6 118.0(4) . . ?
N1 C8 C6 127.7(4) . . ?
N1 C8 H8 116.2 . . ?
C6 C8 H8 116.2 . . ?
N1 C9 C10 111.7(4) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 114.5(6) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C10 114.4(5) . . ?
N2 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N2 C12 C13 128.8(4) . . ?
N2 C12 H12 115.6 . . ?
C13 C12 H12 115.6 . . ?
C18 C13 C14 119.1(4) . . ?
C18 C13 C12 123.9(4) . . ?
C14 C13 C12 117.0(4) . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 118.5(5) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 O4 124.8(4) . . ?
C16 C17 C18 122.6(4) . . ?
O4 C17 C18 112.6(4) . . ?
O3 C18 C13 123.5(4) . . ?
O3 C18 C17 118.3(4) . . ?
C13 C18 C17 118.1(4) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 O5 121.2(4) . . ?
O6 C20 C22 120.7(4) . . ?
O5 C20 C22 118.1(4) . . ?
O6 C20 Dy1 62.4(2) . . ?
O5 C20 Dy1 59.4(2) . . ?
C22 C20 Dy1 169.5(3) . . ?
C25 C21 C22 120.3(4) . . ?
C25 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 C20 121.7(4) . . ?
C21 C22 C20 118.6(4) . . ?
C22 C23 C27 120.1(4) . . ?
C22 C23 H23 120.0 . . ?
C27 C23 H23 120.0 . . ?
O8 C24 O7 127.5(4) . . ?
O8 C24 C26 114.7(3) . . ?
O7 C24 C26 117.8(4) . . ?
C21 C25 C26 120.7(4) . . ?
C21 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 118.8(4) . . ?
C27 C26 C24 121.8(3) . . ?
C25 C26 C24 119.4(4) . . ?
C26 C27 C23 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C23 C27 H27 119.7 . . ?
O9 C28 O10 121.2(4) . . ?
O9 C28 C29 119.4(4) . . ?
O10 C28 C29 119.5(4) . . ?
O9 C28 Dy1 60.4(2) . . ?
O10 C28 Dy1 60.9(2) . . ?
C29 C28 Dy1 174.0(3) . . ?
C31 C29 C30 119.6(4) . . ?
C31 C29 C28 121.0(4) . . ?
C30 C29 C28 119.5(4) . . ?
C29 C30 C31 120.6(4) . 3_765 ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 3_765 . ?
C29 C31 C30 119.8(4) . 3_765 ?
C29 C31 H31 120.1 . . ?
C30 C31 H31 120.1 3_765 . ?
N3 C32 C33 176.9(13) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C35 178.2(13) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 Dy1 O3 70.54(10) . . ?
O2 Dy1 O7 79.20(10) . 1_655 ?
O3 Dy1 O7 72.90(11) . 1_655 ?
O2 Dy1 O9 97.94(11) . . ?
O3 Dy1 O9 150.36(12) . . ?
O7 Dy1 O9 78.19(12) 1_655 . ?
O2 Dy1 O5 77.99(11) . . ?
O3 Dy1 O5 71.57(11) . . ?
O7 Dy1 O5 142.47(10) 1_655 . ?
O9 Dy1 O5 134.28(12) . . ?
O2 Dy1 O10 147.47(11) . . ?
O3 Dy1 O10 125.59(11) . . ?
O7 Dy1 O10 79.92(11) 1_655 . ?
O9 Dy1 O10 53.29(11) . . ?
O5 Dy1 O10 131.82(11) . . ?
O2 Dy1 O6 119.53(10) . . ?
O3 Dy1 O6 115.37(11) . . ?
O7 Dy1 O6 160.85(10) 1_655 . ?
O9 Dy1 O6 94.17(12) . . ?
O5 Dy1 O6 53.10(10) . . ?
O10 Dy1 O6 81.45(10) . . ?
O2 Dy1 O4 133.93(10) . . ?
O3 Dy1 O4 63.87(10) . . ?
O7 Dy1 O4 93.31(12) 1_655 . ?
O9 Dy1 O4 125.18(10) . . ?
O5 Dy1 O4 81.74(12) . . ?
O10 Dy1 O4 71.89(10) . . ?
O6 Dy1 O4 76.63(11) . . ?
O2 Dy1 O1 62.55(11) . . ?
O3 Dy1 O1 125.80(11) . . ?
O7 Dy1 O1 120.19(12) 1_655 . ?
O9 Dy1 O1 64.86(12) . . ?
O5 Dy1 O1 73.49(13) . . ?
O10 Dy1 O1 108.60(11) . . ?
O6 Dy1 O1 70.36(12) . . ?
O4 Dy1 O1 146.36(11) . . ?
O2 Dy1 C28 123.59(12) . . ?
O3 Dy1 C28 145.36(12) . . ?
O7 Dy1 C28 78.96(11) 1_655 . ?
O9 Dy1 C28 26.55(11) . . ?
O5 Dy1 C28 138.56(11) . . ?
O10 Dy1 C28 26.79(11) . . ?
O6 Dy1 C28 86.41(11) . . ?
O4 Dy1 C28 98.67(11) . . ?
O1 Dy1 C28 85.82(12) . . ?
O2 Dy1 C20 97.81(12) . . ?
O3 Dy1 C20 94.78(12) . . ?
O7 Dy1 C20 167.64(12) 1_655 . ?
O9 Dy1 C20 114.15(13) . . ?
O5 Dy1 C20 26.60(11) . . ?
O10 Dy1 C20 107.51(12) . . ?
O6 Dy1 C20 26.66(11) . . ?
O4 Dy1 C20 80.08(12) . . ?
O1 Dy1 C20 67.54(13) . . ?
C28 Dy1 C20 112.20(12) . . ?
O2 Dy1 Ni1 35.93(8) . . ?
O3 Dy1 Ni1 35.21(7) . . ?
O7 Dy1 Ni1 67.89(7) 1_655 . ?
O9 Dy1 Ni1 125.33(8) . . ?
O5 Dy1 Ni1 76.17(7) . . ?
O10 Dy1 Ni1 146.17(8) . . ?
O6 Dy1 Ni1 129.26(7) . . ?
O4 Dy1 Ni1 99.07(7) . . ?
O1 Dy1 Ni1 96.74(8) . . ?
C28 Dy1 Ni1 143.05(8) . . ?
C20 Dy1 Ni1 102.64(9) . . ?
C8 N1 C9 116.7(4) . . ?
C8 N1 Ni1 125.3(3) . . ?
C9 N1 Ni1 118.0(3) . . ?
C12 N2 C11 115.5(4) . . ?
C12 N2 Ni1 123.5(3) . . ?
C11 N2 Ni1 120.9(4) . . ?
O3 Ni1 N1 171.18(15) . . ?
O3 Ni1 O8 87.74(13) . 1_655 ?
N1 Ni1 O8 93.16(15) . 1_655 ?
O3 Ni1 O2 81.60(11) . . ?
N1 Ni1 O2 89.62(15) . . ?
O8 Ni1 O2 90.67(13) 1_655 . ?
O3 Ni1 N2 90.77(14) . . ?
N1 Ni1 N2 97.97(17) . . ?
O8 Ni1 N2 91.13(15) 1_655 . ?
O2 Ni1 N2 172.09(14) . . ?
O3 Ni1 O11 84.55(13) . . ?
N1 Ni1 O11 94.31(15) . . ?
O8 Ni1 O11 172.22(13) 1_655 . ?
O2 Ni1 O11 87.21(13) . . ?
N2 Ni1 O11 89.99(15) . . ?
O3 Ni1 Dy1 41.26(8) . . ?
N1 Ni1 Dy1 130.16(12) . . ?
O8 Ni1 Dy1 82.91(9) 1_655 . ?
O2 Ni1 Dy1 41.08(8) . . ?
N2 Ni1 Dy1 131.65(11) . . ?
O11 Ni1 Dy1 90.60(9) . . ?
C2 O1 C1 117.1(4) . . ?
C2 O1 Dy1 115.9(3) . . ?
C1 O1 Dy1 125.3(4) . . ?
C7 O2 Ni1 125.4(3) . . ?
C7 O2 Dy1 129.6(3) . . ?
Ni1 O2 Dy1 102.99(13) . . ?
C18 O3 Ni1 129.1(3) . . ?
C18 O3 Dy1 127.1(2) . . ?
Ni1 O3 Dy1 103.53(12) . . ?
C17 O4 C19 116.8(4) . . ?
C17 O4 Dy1 118.0(2) . . ?
C19 O4 Dy1 125.0(3) . . ?
C20 O5 Dy1 94.0(3) . . ?
C20 O6 Dy1 90.9(2) . . ?
C24 O7 Dy1 133.4(3) . 1_455 ?
C24 O8 Ni1 127.6(3) . 1_455 ?
C28 O9 Dy1 93.0(3) . . ?
C28 O10 Dy1 92.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        33.47
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.844
_refine_diff_density_min         -2.286
_refine_diff_density_rms         0.122