# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1406263'
_audit_update_record             
;
2015-06-11 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H37.50 N7.50 O11 S2 Tb Zn2'
_chemical_formula_weight         1141.05

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.927(2)
_cell_length_b                   14.410(3)
_cell_length_c                   14.891(3)
_cell_angle_alpha                75.505(6)
_cell_angle_beta                 73.136(7)
_cell_angle_gamma                73.193(7)
_cell_volume                     2112.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1138
_exptl_absorpt_coefficient_mu    2.950
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_T_max  0.7982
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26922
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12017
_reflns_number_gt                10395
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear ver. 1.4'
_computing_cell_refinement       'CrystalClear ver. 1.4'
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    OrtepIII
_computing_publication_material  ?

_refine_special_details          
; 
 A disordered acetonitrile molecule was found as a crystalline solvent
 which includes C39, C40, and N8. This molecule was located close to an
 inversion center (1/2, 1/2, 1/2), hence occupancy of the molecule was
 fixed at 0.5 and geometry was refined isotropically.

 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)+(0.0509P)²+2.1796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12017
_refine_ls_number_parameters     567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb Tb 0.126686(15) 0.231760(11) 0.309414(11) 0.01921(6) Uani 1 1 d . A .
Zn1 Zn -0.20807(4) 0.31444(3) 0.32091(3) 0.02232(9) Uani 1 1 d . A .
Zn2 Zn 0.40420(4) 0.17417(3) 0.13032(3) 0.02621(10) Uani 1 1 d . . .
S1 S -0.31915(13) 0.66100(8) 0.27937(9) 0.0410(3) Uani 1 1 d . . .
S2 S 0.69296(17) -0.09601(9) 0.27431(11) 0.0559(4) Uani 1 1 d . A .
O1 O 0.1200(3) 0.4001(2) 0.0838(2) 0.0358(7) Uani 1 1 d . A .
O2 O -0.0332(3) 0.30187(18) 0.21960(17) 0.0222(5) Uani 1 1 d . . .
O3 O -0.0810(2) 0.26745(19) 0.40845(17) 0.0225(5) Uani 1 1 d . . .
O4 O 0.0953(3) 0.2774(2) 0.48415(19) 0.0275(6) Uani 1 1 d . . .
O5 O 0.1469(3) 0.40295(19) 0.30785(19) 0.0262(5) Uani 1 1 d . . .
O6 O 0.3088(3) 0.2865(2) 0.2011(2) 0.0302(6) Uani 1 1 d . A .
O7 O 0.2246(3) 0.1463(2) 0.18625(19) 0.0263(5) Uani 1 1 d . A .
O8 O 0.0267(3) 0.08911(19) 0.30261(19) 0.0274(6) Uani 1 1 d . . .
O9 O 0.1667(3) 0.0845(2) 0.4289(2) 0.0316(6) Uani 1 1 d . . .
O10 O 0.3253(3) 0.1595(2) 0.3688(2) 0.0328(6) Uani 1 1 d . . .
O11 O 0.3559(4) 0.0175(3) 0.4747(3) 0.0669(12) Uani 1 1 d . . .
N1 N -0.2688(3) 0.2320(2) 0.2562(2) 0.0262(6) Uani 1 1 d . . .
N2 N -0.3431(3) 0.2579(2) 0.4359(2) 0.0286(7) Uani 1 1 d . . .
N3 N -0.2713(4) 0.4578(3) 0.2947(3) 0.0336(7) Uani 1 1 d . . .
N4 N 0.5236(3) 0.2655(3) 0.0433(3) 0.0373(9) Uani 1 1 d . A 1
N5 N 0.4002(4) 0.1523(3) 0.0009(2) 0.0370(8) Uani 1 1 d . A 1
N6 N 0.5278(4) 0.0619(3) 0.1865(3) 0.0359(8) Uani 1 1 d . A .
N7 N 0.2834(4) 0.0853(3) 0.4254(3) 0.0365(8) Uani 1 1 d . A .
C1 C 0.2083(4) 0.4499(3) 0.0127(3) 0.0377(10) Uani 1 1 d . . .
H1 H 0.2828 0.4016 -0.0171 0.057 Uiso 1 1 calc R . .
H2 H 0.2405 0.4894 0.0417 0.057 Uiso 1 1 calc R . .
H3 H 0.1630 0.4932 -0.0359 0.057 Uiso 1 1 calc R . .
C2 C 0.0561(4) 0.3493(3) 0.0545(3) 0.0274(8) Uani 1 1 d . . .
C3 C 0.0726(4) 0.3421(4) -0.0397(3) 0.0384(10) Uani 1 1 d . A .
H4 H 0.1346 0.3720 -0.0888 0.046 Uiso 1 1 calc R . .
C4 C -0.0017(5) 0.2911(4) -0.0623(3) 0.0418(11) Uani 1 1 d . . .
H5 H 0.0110 0.2849 -0.1266 0.050 Uiso 1 1 calc R A .
C5 C -0.0928(5) 0.2499(3) 0.0082(3) 0.0372(9) Uani 1 1 d . A .
H6 H -0.1443 0.2165 -0.0082 0.045 Uiso 1 1 calc R . .
C6 C -0.1122(4) 0.2558(3) 0.1050(3) 0.0273(8) Uani 1 1 d . . .
C7 C -0.0320(4) 0.3015(3) 0.1299(3) 0.0245(7) Uani 1 1 d . A .
C8 C -0.2173(4) 0.2142(3) 0.1722(3) 0.0268(7) Uani 1 1 d . A .
H7 H -0.2500 0.1706 0.1519 0.032 Uiso 1 1 calc R . .
C9 C -0.3771(4) 0.1865(3) 0.3171(3) 0.0341(9) Uani 1 1 d . A .
H8 H -0.3419 0.1161 0.3415 0.041 Uiso 1 1 calc R . .
H9 H -0.4407 0.1908 0.2797 0.041 Uiso 1 1 calc R . .
C10 C -0.4456(4) 0.2416(3) 0.4007(3) 0.0348(9) Uani 1 1 d . A .
H10 H -0.5032 0.3055 0.3792 0.042 Uiso 1 1 calc R . .
H11 H -0.5002 0.2021 0.4520 0.042 Uiso 1 1 calc R . .
C11 C -0.3390(4) 0.2298(3) 0.5237(3) 0.0313(8) Uani 1 1 d . A .
H12 H -0.4078 0.2019 0.5665 0.038 Uiso 1 1 calc R . .
C12 C -0.2353(4) 0.2382(3) 0.5615(3) 0.0273(8) Uani 1 1 d . . .
C13 C -0.2553(4) 0.2249(3) 0.6616(3) 0.0338(9) Uani 1 1 d . A .
H13 H -0.3364 0.2122 0.7013 0.041 Uiso 1 1 calc R . .
C14 C -0.1622(4) 0.2298(3) 0.7025(3) 0.0334(9) Uani 1 1 d . . .
H14 H -0.1786 0.2205 0.7701 0.040 Uiso 1 1 calc R A .
C15 C -0.0414(4) 0.2485(3) 0.6457(3) 0.0284(8) Uani 1 1 d . A .
H15 H 0.0236 0.2528 0.6742 0.034 Uiso 1 1 calc R . .
C16 C -0.0189(4) 0.2605(3) 0.5484(3) 0.0245(7) Uani 1 1 d . A .
C17 C -0.1145(4) 0.2565(3) 0.5033(2) 0.0217(7) Uani 1 1 d . A .
C18 C 0.1929(4) 0.2942(3) 0.5214(3) 0.0343(9) Uani 1 1 d . A .
H16 H 0.1522 0.3458 0.5603 0.051 Uiso 1 1 calc R . .
H17 H 0.2628 0.3151 0.4685 0.051 Uiso 1 1 calc R . .
H18 H 0.2304 0.2331 0.5609 0.051 Uiso 1 1 calc R . .
C19 C -0.2905(4) 0.5425(3) 0.2875(3) 0.0295(8) Uani 1 1 d . A .
C20 C 0.0399(4) 0.4785(3) 0.3477(4) 0.0399(10) Uani 1 1 d . A .
H19 H 0.0636 0.4983 0.3976 0.060 Uiso 1 1 calc R . .
H20 H -0.0393 0.4527 0.3752 0.060 Uiso 1 1 calc R . .
H21 H 0.0231 0.5357 0.2972 0.060 Uiso 1 1 calc R . .
C21 C 0.2640(4) 0.4306(3) 0.2593(3) 0.0262(7) Uani 1 1 d . A .
C22 C 0.2979(5) 0.5121(3) 0.2690(3) 0.0362(9) Uani 1 1 d . A 1
H22 H 0.2402 0.5542 0.3113 0.043 Uiso 1 1 calc R A 1
C23 C 0.4188(5) 0.5314(4) 0.2152(4) 0.0430(11) Uani 1 1 d . A 1
H23 H 0.4460 0.5852 0.2232 0.052 Uiso 1 1 calc R A 1
C24 C 0.4979(5) 0.4732(4) 0.1514(4) 0.0444(12) Uani 1 1 d . A 1
H24 H 0.5784 0.4888 0.1138 0.053 Uiso 1 1 calc R A 1
C25 C 0.4637(4) 0.3905(3) 0.1394(3) 0.0320(9) Uani 1 1 d . A 1
C26 C 0.3479(4) 0.3644(3) 0.1999(3) 0.0270(8) Uani 1 1 d . A 1
C27 C 0.5412(4) 0.3424(3) 0.0593(3) 0.0379(10) Uani 1 1 d . A 1
H25 H 0.6096 0.3705 0.0161 0.046 Uiso 1 1 calc R A 1
C28 C 0.5910(5) 0.2248(4) -0.0434(3) 0.0453(12) Uani 1 1 d . A 1
H26 H 0.6603 0.1651 -0.0296 0.054 Uiso 1 1 calc R A 1
H27 H 0.6331 0.2738 -0.0926 0.054 Uiso 1 1 calc R A 1
C29 C 0.4909(5) 0.1986(4) -0.0798(3) 0.0492(13) Uani 1 1 d . A 1
H28 H 0.4408 0.2589 -0.1140 0.059 Uiso 1 1 calc R A 1
H29 H 0.5368 0.1526 -0.1250 0.059 Uiso 1 1 calc R A 1
C30 C 0.3236(5) 0.1096(3) -0.0126(3) 0.0404(11) Uani 1 1 d . A 1
H30 H 0.3327 0.1034 -0.0763 0.048 Uiso 1 1 calc R A 1
C31 C 0.2210(5) 0.0682(3) 0.0613(3) 0.0357(9) Uani 1 1 d . A 1
C32 C 0.1599(6) 0.0085(3) 0.0368(4) 0.0455(12) Uani 1 1 d . A 1
H31 H 0.1887 -0.0064 -0.0257 0.055 Uiso 1 1 calc R A 1
C33 C 0.0609(6) -0.0288(3) 0.0994(4) 0.0466(13) Uani 1 1 d . A 1
H32 H 0.0236 -0.0710 0.0811 0.056 Uiso 1 1 calc R A 1
C34 C 0.0127(5) -0.0055(3) 0.1915(3) 0.0371(10) Uani 1 1 d . A 1
H33 H -0.0574 -0.0313 0.2352 0.045 Uiso 1 1 calc R A 1
C35 C 0.0679(4) 0.0548(3) 0.2173(3) 0.0277(8) Uani 1 1 d . A 1
C36 C 0.1758(4) 0.0902(3) 0.1541(3) 0.0269(8) Uani 1 1 d . A 1
C37 C -0.0486(4) 0.0330(3) 0.3811(3) 0.0318(8) Uani 1 1 d . A .
H34 H -0.1306 0.0341 0.3661 0.048 Uiso 1 1 calc R . .
H35 H -0.0690 0.0618 0.4383 0.048 Uiso 1 1 calc R . .
H36 H 0.0023 -0.0352 0.3927 0.048 Uiso 1 1 calc R . .
C38 C 0.5941(4) -0.0040(3) 0.2247(3) 0.0295(8) Uani 1 1 d . . .
C39 C -0.4765(12) 0.5017(9) 0.5143(9) 0.050(3) Uiso 0.50 1 d P . 2
C40 C -0.6051(15) 0.5041(11) 0.4887(11) 0.069(3) Uiso 0.50 1 d P . 2
N8 N -0.7061(15) 0.5088(11) 0.4802(11) 0.093(4) Uiso 0.50 1 d P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb O7 2.292(2) . ?
Tb O3 2.314(2) . ?
Tb O2 2.349(3) . ?
Tb O6 2.365(3) . ?
Tb O9 2.426(3) . ?
Tb O10 2.434(3) . ?
Tb O5 2.533(3) . ?
Tb O8 2.626(3) . ?
Tb O4 2.744(3) . ?
Tb N7 2.858(4) . ?
Tb Zn2 3.4579(7) . ?
Tb Zn1 3.4709(8) . ?
Zn1 N3 1.956(4) . ?
Zn1 O3 2.037(3) . ?
Zn1 N1 2.044(3) . ?
Zn1 O2 2.056(3) . ?
Zn1 N2 2.074(3) . ?
Zn2 N6 1.963(4) . ?
Zn2 O7 2.012(3) . ?
Zn2 O6 2.015(3) . ?
Zn2 N5 2.044(4) . ?
Zn2 N4 2.066(4) . ?
S1 C19 1.625(4) . ?
S2 C38 1.617(4) . ?
O1 C2 1.358(5) . ?
O1 C1 1.412(5) . ?
O2 C7 1.333(4) . ?
O3 C17 1.332(4) . ?
O4 C16 1.378(4) . ?
O4 C18 1.436(5) . ?
O5 C21 1.391(4) . ?
O5 C20 1.445(5) . ?
O6 C26 1.306(5) . ?
O7 C36 1.326(5) . ?
O8 C35 1.385(5) . ?
O8 C37 1.432(5) . ?
O9 N7 1.264(4) . ?
O10 N7 1.293(5) . ?
O11 N7 1.286(5) . ?
N1 C8 1.271(5) . ?
N1 C9 1.477(5) . ?
N2 C11 1.278(5) . ?
N2 C10 1.462(5) . ?
N3 C19 1.159(5) . ?
N4 C27 1.268(6) . ?
N4 C28 1.460(6) . ?
N5 C30 1.256(7) . ?
N5 C29 1.469(6) . ?
N6 C38 1.150(5) . ?
C2 C3 1.388(6) . ?
C2 C7 1.425(5) . ?
C3 C4 1.393(7) . ?
C4 C5 1.367(7) . ?
C5 C6 1.415(6) . ?
C6 C7 1.409(6) . ?
C6 C8 1.453(6) . ?
C9 C10 1.533(6) . ?
C11 C12 1.449(6) . ?
C12 C17 1.409(5) . ?
C12 C13 1.413(5) . ?
C13 C14 1.355(6) . ?
C14 C15 1.405(6) . ?
C15 C16 1.372(5) . ?
C16 C17 1.417(5) . ?
C21 C22 1.380(6) . ?
C21 C26 1.407(6) . ?
C22 C23 1.396(6) . ?
C23 C24 1.363(8) . ?
C24 C25 1.412(7) . ?
C25 C26 1.414(5) . ?
C25 C27 1.451(7) . ?
C28 C29 1.523(8) . ?
C30 C31 1.471(7) . ?
C31 C32 1.397(7) . ?
C31 C36 1.409(5) . ?
C32 C33 1.352(8) . ?
C33 C34 1.407(7) . ?
C34 C35 1.367(6) . ?
C35 C36 1.414(6) . ?
C39 C39 0.77(2) 2_466 ?
C39 C40 0.861(17) 2_466 ?
C39 C40 1.55(2) . ?
C40 C39 0.861(17) 2_466 ?
C40 N8 1.129(19) . ?

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
O7 Tb O3 136.13(9) . . ?
O7 Tb O2 82.12(9) . . ?
O3 Tb O2 69.28(9) . . ?
O7 Tb O6 65.76(10) . . ?
O3 Tb O6 149.49(9) . . ?
O2 Tb O6 100.01(10) . . ?
O7 Tb O9 92.58(10) . . ?
O3 Tb O9 85.30(9) . . ?
O2 Tb O9 134.57(9) . . ?
O6 Tb O9 118.81(10) . . ?
O7 Tb O10 87.81(10) . . ?
O3 Tb O10 123.12(9) . . ?
O2 Tb O10 167.59(9) . . ?
O6 Tb O10 69.05(10) . . ?
O9 Tb O10 52.82(9) . . ?
O7 Tb O5 124.92(9) . . ?
O3 Tb O5 88.39(9) . . ?
O2 Tb O5 89.51(9) . . ?
O6 Tb O5 62.40(9) . . ?
O9 Tb O5 127.97(10) . . ?
O10 Tb O5 90.32(10) . . ?
O7 Tb O8 61.99(9) . . ?
O3 Tb O8 77.77(9) . . ?
O2 Tb O8 72.81(9) . . ?
O6 Tb O8 127.75(9) . . ?
O9 Tb O8 65.17(9) . . ?
O10 Tb O8 108.74(10) . . ?
O5 Tb O8 160.46(9) . . ?
O7 Tb O4 155.81(9) . . ?
O3 Tb O4 59.85(8) . . ?
O2 Tb O4 121.79(8) . . ?
O6 Tb O4 109.33(9) . . ?
O9 Tb O4 68.48(10) . . ?
O10 Tb O4 68.90(9) . . ?
O5 Tb O4 63.92(9) . . ?
O8 Tb O4 118.30(8) . . ?
O7 Tb N7 89.46(10) . . ?
O3 Tb N7 105.30(10) . . ?
O2 Tb N7 158.86(10) . . ?
O6 Tb N7 94.06(11) . . ?
O9 Tb N7 26.06(10) . . ?
O10 Tb N7 26.78(10) . . ?
O5 Tb N7 111.08(10) . . ?
O8 Tb N7 86.10(10) . . ?
O4 Tb N7 66.85(10) . . ?
O7 Tb Zn2 33.86(7) . . ?
O3 Tb Zn2 168.61(6) . . ?
O2 Tb Zn2 100.53(6) . . ?
O6 Tb Zn2 34.43(7) . . ?
O9 Tb Zn2 99.27(7) . . ?
O10 Tb Zn2 67.17(7) . . ?
O5 Tb Zn2 96.81(6) . . ?
O8 Tb Zn2 94.59(6) . . ?
O4 Tb Zn2 131.53(6) . . ?
N7 Tb Zn2 82.33(8) . . ?
O7 Tb Zn1 109.25(7) . . ?
O3 Tb Zn1 34.41(6) . . ?
O2 Tb Zn1 35.11(6) . . ?
O6 Tb Zn1 131.15(7) . . ?
O9 Tb Zn1 109.82(7) . . ?
O10 Tb Zn1 157.27(7) . . ?
O5 Tb Zn1 91.76(6) . . ?
O8 Tb Zn1 69.03(6) . . ?
O4 Tb Zn1 91.83(6) . . ?
N7 Tb Zn1 134.73(8) . . ?
Zn2 Tb Zn1 134.856(14) . . ?
N3 Zn1 O3 113.37(13) . . ?
N3 Zn1 N1 118.25(15) . . ?
O3 Zn1 N1 128.34(12) . . ?
N3 Zn1 O2 98.65(13) . . ?
O3 Zn1 O2 80.74(10) . . ?
N1 Zn1 O2 89.63(11) . . ?
N3 Zn1 N2 108.11(14) . . ?
O3 Zn1 N2 86.29(12) . . ?
N1 Zn1 N2 80.11(13) . . ?
O2 Zn1 N2 153.13(12) . . ?
N3 Zn1 Tb 114.83(11) . . ?
O3 Zn1 Tb 39.93(7) . . ?
N1 Zn1 Tb 110.86(9) . . ?
O2 Zn1 Tb 41.09(7) . . ?
N2 Zn1 Tb 120.53(10) . . ?
N6 Zn2 O7 106.40(15) . . ?
N6 Zn2 O6 119.59(14) . . ?
O7 Zn2 O6 77.83(11) . . ?
N6 Zn2 N5 109.14(15) . . ?
O7 Zn2 N5 89.92(14) . . ?
O6 Zn2 N5 131.26(13) . . ?
N6 Zn2 N4 103.37(16) . . ?
O7 Zn2 N4 150.22(13) . . ?
O6 Zn2 N4 86.81(14) . . ?
N5 Zn2 N4 81.20(17) . . ?
N6 Zn2 Tb 107.69(11) . . ?
O7 Zn2 Tb 39.42(7) . . ?
O6 Zn2 Tb 41.59(8) . . ?
N5 Zn2 Tb 124.00(11) . . ?
N4 Zn2 Tb 128.03(11) . . ?
C2 O1 C1 117.2(3) . . ?
C7 O2 Zn1 119.6(2) . . ?
C7 O2 Tb 132.1(2) . . ?
Zn1 O2 Tb 103.80(10) . . ?
C17 O3 Zn1 125.8(2) . . ?
C17 O3 Tb 128.5(2) . . ?
Zn1 O3 Tb 105.66(10) . . ?
C16 O4 C18 117.1(3) . . ?
C16 O4 Tb 113.5(2) . . ?
C18 O4 Tb 127.8(2) . . ?
C21 O5 C20 116.4(3) . . ?
C21 O5 Tb 119.2(2) . . ?
C20 O5 Tb 124.2(2) . . ?
C26 O6 Zn2 128.6(2) . . ?
C26 O6 Tb 126.6(2) . . ?
Zn2 O6 Tb 103.98(11) . . ?
C36 O7 Zn2 124.6(2) . . ?
C36 O7 Tb 128.6(2) . . ?
Zn2 O7 Tb 106.72(11) . . ?
C35 O8 C37 116.2(3) . . ?
C35 O8 Tb 116.1(2) . . ?
C37 O8 Tb 126.9(2) . . ?
N7 O9 Tb 96.4(2) . . ?
N7 O10 Tb 95.2(2) . . ?
C8 N1 C9 119.6(3) . . ?
C8 N1 Zn1 125.5(3) . . ?
C9 N1 Zn1 114.8(2) . . ?
C11 N2 C10 121.2(4) . . ?
C11 N2 Zn1 129.5(3) . . ?
C10 N2 Zn1 108.9(3) . . ?
C19 N3 Zn1 167.0(4) . . ?
C27 N4 C28 123.7(4) . . ?
C27 N4 Zn2 128.5(3) . . ?
C28 N4 Zn2 107.8(3) . . ?
C30 N5 C29 121.0(4) . . ?
C30 N5 Zn2 125.3(3) . . ?
C29 N5 Zn2 113.5(3) . . ?
C38 N6 Zn2 175.6(4) . . ?
O9 N7 O11 122.7(4) . . ?
O9 N7 O10 115.4(3) . . ?
O11 N7 O10 121.9(4) . . ?
O9 N7 Tb 57.5(2) . . ?
O11 N7 Tb 177.7(3) . . ?
O10 N7 Tb 57.98(19) . . ?
O1 C2 C3 124.7(4) . . ?
O1 C2 C7 114.2(3) . . ?
C3 C2 C7 121.1(4) . . ?
C2 C3 C4 120.1(4) . . ?
C5 C4 C3 119.9(4) . . ?
C4 C5 C6 121.6(4) . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 C8 124.5(3) . . ?
C5 C6 C8 116.2(4) . . ?
O2 C7 C6 123.8(3) . . ?
O2 C7 C2 118.4(4) . . ?
C6 C7 C2 117.7(3) . . ?
N1 C8 C6 124.8(4) . . ?
N1 C9 C10 108.4(3) . . ?
N2 C10 C9 107.5(3) . . ?
N2 C11 C12 123.7(4) . . ?
C17 C12 C13 118.7(4) . . ?
C17 C12 C11 123.0(3) . . ?
C13 C12 C11 118.3(4) . . ?
C14 C13 C12 121.8(4) . . ?
C13 C14 C15 120.4(4) . . ?
C16 C15 C14 118.9(4) . . ?
C15 C16 O4 125.3(4) . . ?
C15 C16 C17 122.1(4) . . ?
O4 C16 C17 112.6(3) . . ?
O3 C17 C12 125.0(3) . . ?
O3 C17 C16 116.9(3) . . ?
C12 C17 C16 118.1(3) . . ?
N3 C19 S1 178.9(4) . . ?
C22 C21 O5 124.7(4) . . ?
C22 C21 C26 122.8(4) . . ?
O5 C21 C26 112.5(3) . . ?
C21 C22 C23 118.6(4) . . ?
C24 C23 C22 120.1(4) . . ?
C23 C24 C25 122.0(4) . . ?
C24 C25 C26 118.5(4) . . ?
C24 C25 C27 118.5(4) . . ?
C26 C25 C27 122.7(4) . . ?
O6 C26 C21 117.3(3) . . ?
O6 C26 C25 125.1(4) . . ?
C21 C26 C25 117.5(4) . . ?
N4 C27 C25 124.3(4) . . ?
N4 C28 C29 108.8(4) . . ?
N5 C29 C28 109.7(4) . . ?
N5 C30 C31 126.1(4) . . ?
C32 C31 C36 118.1(5) . . ?
C32 C31 C30 118.4(4) . . ?
C36 C31 C30 123.4(4) . . ?
C33 C32 C31 121.9(4) . . ?
C32 C33 C34 120.6(4) . . ?
C35 C34 C33 119.1(5) . . ?
C34 C35 O8 126.1(4) . . ?
C34 C35 C36 120.8(4) . . ?
O8 C35 C36 113.1(3) . . ?
O7 C36 C31 124.2(4) . . ?
O7 C36 C35 116.4(3) . . ?
C31 C36 C35 119.4(4) . . ?
N6 C38 S2 177.4(4) . . ?
C39 C39 C40 143(3) 2_466 2_466 ?
C39 C39 C40 19.7(16) 2_466 . ?
C40 C39 C40 162.4(14) 2_466 . ?
C39 C40 N8 170(2) 2_466 . ?
C39 C40 C39 17.6(14) 2_466 . ?
N8 C40 C39 172.0(16) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         2.337
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.160
_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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1406264'
_audit_update_record             
;
2015-06-11 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H37.50 Dy N7.50 O11 S2 Zn2'
_chemical_formula_weight         1144.63

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'
S S 0.1246 0.1234 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.9200(11)
_cell_length_b                   14.4384(15)
_cell_length_c                   14.8871(15)
_cell_angle_alpha                75.644(4)
_cell_angle_beta                 73.117(4)
_cell_angle_gamma                73.178(4)
_cell_volume                     2115.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    3.041
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_T_max  0.7930
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26654
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12029
_reflns_number_gt                11258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear ver. 1.4'
_computing_cell_refinement       'CrystalClear ver. 1.4'
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    OrtepIII
_computing_publication_material  ?

_refine_special_details          
; 
 A disordered acetonitrile molecule was found as a crystalline solvent
 which includes C39, C40, and N8. This molecule was located close to an
 inversion center (1/2, 1/2, 1/2), hence occupancy of the molecule was
 fixed at 0.5 and geometry was refined isotropically.

 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)+(0.0414P)²+1.9762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12029
_refine_ls_number_parameters     566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Dy Dy 0.126567(10) 0.231857(7) 0.309594(7) 0.01924(4) Uani 1 1 d . A .
Zn1 Zn -0.20716(3) 0.31496(2) 0.32057(2) 0.02205(6) Uani 1 1 d . A .
Zn2 Zn 0.40379(3) 0.17394(2) 0.13084(2) 0.02662(7) Uani 1 1 d . . .
S1 S -0.32068(9) 0.66095(5) 0.27940(6) 0.04002(17) Uani 1 1 d . . .
S2 S 0.69153(11) -0.09656(6) 0.27468(7) 0.0546(2) Uani 1 1 d . A .
O1 O 0.1198(2) 0.40156(16) 0.08425(14) 0.0360(4) Uani 1 1 d . A .
O2 O -0.03160(17) 0.30177(12) 0.21964(12) 0.0217(3) Uani 1 1 d . . .
O3 O -0.08050(16) 0.26795(13) 0.40835(11) 0.0229(3) Uani 1 1 d . . .
O4 O 0.09588(18) 0.27772(15) 0.48451(12) 0.0281(4) Uani 1 1 d . . .
O5 O 0.14553(18) 0.40283(13) 0.30840(13) 0.0260(3) Uani 1 1 d . . .
O6 O 0.30734(19) 0.28637(14) 0.20119(14) 0.0303(4) Uani 1 1 d . A .
O7 O 0.22388(18) 0.14628(13) 0.18717(12) 0.0261(3) Uani 1 1 d . A .
O8 O 0.0245(2) 0.09013(13) 0.30291(13) 0.0277(4) Uani 1 1 d . . .
O9 O 0.16600(19) 0.08561(15) 0.42861(14) 0.0317(4) Uani 1 1 d . . .
O10 O 0.32477(19) 0.16092(16) 0.36820(14) 0.0329(4) Uani 1 1 d . . .
O11 O 0.3564(3) 0.0191(2) 0.4738(2) 0.0663(8) Uani 1 1 d . . .
N1 N -0.2679(2) 0.23272(17) 0.25552(16) 0.0271(4) Uani 1 1 d . . .
N2 N -0.3432(2) 0.25855(17) 0.43547(16) 0.0282(4) Uani 1 1 d . . .
N3 N -0.2711(2) 0.45837(18) 0.29396(19) 0.0350(5) Uani 1 1 d . . .
N4 N 0.5227(2) 0.2652(2) 0.04356(17) 0.0377(6) Uani 1 1 d . A 1
N5 N 0.3997(3) 0.1514(2) 0.00169(16) 0.0384(6) Uani 1 1 d . A 1
N6 N 0.5278(3) 0.06218(19) 0.18644(17) 0.0358(5) Uani 1 1 d . A .
N7 N 0.2827(2) 0.0877(2) 0.42438(18) 0.0348(5) Uani 1 1 d . A .
C1 C 0.2087(3) 0.4513(2) 0.0126(2) 0.0399(7) Uani 1 1 d . . .
H1 H 0.2817 0.4032 -0.0187 0.060 Uiso 1 1 calc R . .
H2 H 0.2431 0.4892 0.0418 0.060 Uiso 1 1 calc R . .
H3 H 0.1625 0.4960 -0.0348 0.060 Uiso 1 1 calc R . .
C2 C 0.0570(3) 0.3496(2) 0.05471(18) 0.0282(5) Uani 1 1 d . . .
C3 C 0.0736(3) 0.3426(2) -0.03965(19) 0.0374(6) Uani 1 1 d . A .
H4 H 0.1353 0.3727 -0.0886 0.045 Uiso 1 1 calc R . .
C4 C -0.0002(3) 0.2914(3) -0.0625(2) 0.0428(7) Uani 1 1 d . . .
H5 H 0.0128 0.2852 -0.1269 0.051 Uiso 1 1 calc R A .
C5 C -0.0914(3) 0.2501(2) 0.0076(2) 0.0363(6) Uani 1 1 d . A .
H6 H -0.1430 0.2167 -0.0087 0.044 Uiso 1 1 calc R . .
C6 C -0.1099(3) 0.25633(19) 0.10420(17) 0.0266(5) Uani 1 1 d . . .
C7 C -0.0304(2) 0.30172(17) 0.12957(17) 0.0231(4) Uani 1 1 d . A .
C8 C -0.2152(3) 0.21471(19) 0.17080(19) 0.0265(5) Uani 1 1 d . A .
H7 H -0.2473 0.1710 0.1501 0.032 Uiso 1 1 calc R . .
C9 C -0.3774(3) 0.1880(2) 0.3162(2) 0.0329(6) Uani 1 1 d . A .
H8 H -0.3430 0.1176 0.3402 0.040 Uiso 1 1 calc R . .
H9 H -0.4410 0.1930 0.2784 0.040 Uiso 1 1 calc R . .
C10 C -0.4455(3) 0.2424(2) 0.3996(2) 0.0344(6) Uani 1 1 d . A .
H10 H -0.5032 0.3062 0.3783 0.041 Uiso 1 1 calc R . .
H11 H -0.5004 0.2029 0.4507 0.041 Uiso 1 1 calc R . .
C11 C -0.3395(3) 0.2307(2) 0.5233(2) 0.0312(5) Uani 1 1 d . A .
H12 H -0.4087 0.2033 0.5662 0.037 Uiso 1 1 calc R . .
C12 C -0.2347(2) 0.23879(19) 0.56103(17) 0.0261(5) Uani 1 1 d . . .
C13 C -0.2558(3) 0.2250(2) 0.66129(19) 0.0333(6) Uani 1 1 d . A .
H13 H -0.3368 0.2119 0.7006 0.040 Uiso 1 1 calc R . .
C14 C -0.1619(3) 0.2301(2) 0.70275(18) 0.0345(6) Uani 1 1 d . . .
H14 H -0.1787 0.2214 0.7702 0.041 Uiso 1 1 calc R A .
C15 C -0.0414(3) 0.24801(19) 0.64648(18) 0.0291(5) Uani 1 1 d . A .
H15 H 0.0239 0.2514 0.6753 0.035 Uiso 1 1 calc R . .
C16 C -0.0181(2) 0.26082(17) 0.54833(17) 0.0235(4) Uani 1 1 d . A .
C17 C -0.1146(2) 0.25753(17) 0.50315(16) 0.0228(4) Uani 1 1 d . A .
C18 C 0.1927(3) 0.2949(2) 0.5221(2) 0.0341(6) Uani 1 1 d . A .
H16 H 0.1508 0.3453 0.5622 0.051 Uiso 1 1 calc R . .
H17 H 0.2616 0.3174 0.4693 0.051 Uiso 1 1 calc R . .
H18 H 0.2318 0.2337 0.5603 0.051 Uiso 1 1 calc R . .
C19 C -0.2915(3) 0.5426(2) 0.28741(19) 0.0292(5) Uani 1 1 d . A .
C20 C 0.0392(3) 0.4774(2) 0.3490(2) 0.0385(6) Uani 1 1 d . A .
H19 H 0.0639 0.4976 0.3982 0.058 Uiso 1 1 calc R . .
H20 H -0.0395 0.4512 0.3776 0.058 Uiso 1 1 calc R . .
H21 H 0.0208 0.5344 0.2989 0.058 Uiso 1 1 calc R . .
C21 C 0.2623(3) 0.43078(18) 0.25992(18) 0.0264(5) Uani 1 1 d . A .
C22 C 0.2959(3) 0.5118(2) 0.2698(2) 0.0359(6) Uani 1 1 d . A 1
H56 H 0.2380 0.5538 0.3123 0.043 Uiso 1 1 calc R A 1
C23 C 0.4177(3) 0.5311(2) 0.2158(3) 0.0443(7) Uani 1 1 d . A 1
H57 H 0.4448 0.5847 0.2240 0.053 Uiso 1 1 calc R A 1
C24 C 0.4966(3) 0.4734(2) 0.1518(3) 0.0438(8) Uani 1 1 d . A 1
H58 H 0.5769 0.4892 0.1141 0.053 Uiso 1 1 calc R A 1
C25 C 0.4633(3) 0.3905(2) 0.1396(2) 0.0331(6) Uani 1 1 d . A 1
C26 C 0.3465(2) 0.36439(19) 0.19984(19) 0.0274(5) Uani 1 1 d . A 1
C27 C 0.5405(3) 0.3422(2) 0.0594(2) 0.0393(7) Uani 1 1 d . A 1
H59 H 0.6089 0.3700 0.0159 0.047 Uiso 1 1 calc R A 1
C28 C 0.5909(3) 0.2245(3) -0.0430(2) 0.0464(8) Uani 1 1 d . A 1
H40 H 0.6606 0.1652 -0.0291 0.056 Uiso 1 1 calc R A 1
H41 H 0.6328 0.2734 -0.0920 0.056 Uiso 1 1 calc R A 1
C29 C 0.4911(4) 0.1977(3) -0.0795(2) 0.0513(9) Uani 1 1 d . A 1
H42 H 0.4410 0.2576 -0.1139 0.062 Uiso 1 1 calc R A 1
H43 H 0.5376 0.1515 -0.1246 0.062 Uiso 1 1 calc R A 1
C30 C 0.3222(3) 0.1082(2) -0.0115(2) 0.0429(8) Uani 1 1 d . A 1
H44 H 0.3312 0.1015 -0.0752 0.051 Uiso 1 1 calc R A 1
C31 C 0.2204(3) 0.0679(2) 0.0622(2) 0.0365(6) Uani 1 1 d . A 1
C32 C 0.1585(4) 0.0077(2) 0.0377(3) 0.0464(8) Uani 1 1 d . A 1
H45 H 0.1872 -0.0074 -0.0248 0.056 Uiso 1 1 calc R A 1
C33 C 0.0592(4) -0.0292(2) 0.1007(3) 0.0477(9) Uani 1 1 d . A 1
H46 H 0.0221 -0.0717 0.0826 0.057 Uiso 1 1 calc R A 1
C34 C 0.0102(3) -0.0053(2) 0.1929(2) 0.0379(7) Uani 1 1 d . A 1
H47 H -0.0603 -0.0304 0.2367 0.046 Uiso 1 1 calc R A 1
C35 C 0.0670(3) 0.05533(18) 0.21811(19) 0.0287(5) Uani 1 1 d . A 1
C36 C 0.1747(3) 0.09016(18) 0.15541(18) 0.0272(5) Uani 1 1 d . A 1
C37 C -0.0503(3) 0.0342(2) 0.3817(2) 0.0323(5) Uani 1 1 d . A .
H34 H -0.1333 0.0361 0.3676 0.048 Uiso 1 1 calc R . .
H35 H -0.0690 0.0623 0.4392 0.048 Uiso 1 1 calc R . .
H36 H 0.0002 -0.0341 0.3924 0.048 Uiso 1 1 calc R . .
C38 C 0.5934(3) -0.00416(19) 0.22478(18) 0.0281(5) Uani 1 1 d . . .
C39 C 0.4743(8) 0.4987(6) 0.4856(6) 0.0501(17) Uiso 0.50 1 d P . 1
C40 C 0.2982(11) 0.5078(8) 0.4796(8) 0.073(3) Uiso 0.50 1 d P . .
N8 N 0.6029(11) 0.4963(8) 0.5115(8) 0.091(3) Uiso 0.50 1 d P . 1


_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
Dy O7 2.2824(16) . ?
Dy O3 2.3050(16) . ?
Dy O2 2.3366(17) . ?
Dy O6 2.3537(18) . ?
Dy O9 2.4176(19) . ?
Dy O10 2.422(2) . ?
Dy O5 2.5316(17) . ?
Dy O8 2.6313(17) . ?
Dy O4 2.7480(18) . ?
Dy N7 2.834(3) . ?
Dy Zn2 3.4502(4) . ?
Dy Zn1 3.4594(5) . ?
Zn1 N3 1.962(2) . ?
Zn1 O3 2.0367(17) . ?
Zn1 N1 2.046(2) . ?
Zn1 O2 2.0559(17) . ?
Zn1 N2 2.081(2) . ?
Zn2 N6 1.961(2) . ?
Zn2 O7 2.0133(19) . ?
Zn2 O6 2.0134(19) . ?
Zn2 N5 2.043(2) . ?
Zn2 N4 2.067(3) . ?
S1 C19 1.625(3) . ?
S2 C38 1.620(3) . ?
O1 C2 1.365(3) . ?
O1 C1 1.420(3) . ?
O2 C7 1.337(3) . ?
O3 C17 1.332(3) . ?
O4 C16 1.373(3) . ?
O4 C18 1.433(3) . ?
O5 C21 1.389(3) . ?
O5 C20 1.437(3) . ?
O6 C26 1.309(3) . ?
O7 C36 1.326(3) . ?
O8 C35 1.379(3) . ?
O8 C37 1.433(3) . ?
O9 N7 1.266(3) . ?
O10 N7 1.284(3) . ?
O11 N7 1.300(4) . ?
N1 C8 1.282(3) . ?
N1 C9 1.481(3) . ?
N2 C11 1.278(4) . ?
N2 C10 1.465(3) . ?
N3 C19 1.156(4) . ?
N4 C27 1.269(5) . ?
N4 C28 1.457(4) . ?
N5 C30 1.269(5) . ?
N5 C29 1.479(4) . ?
N6 C38 1.151(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.419(3) . ?
C3 C4 1.393(5) . ?
C4 C5 1.368(5) . ?
C5 C6 1.415(4) . ?
C6 C7 1.403(4) . ?
C6 C8 1.452(4) . ?
C9 C10 1.524(4) . ?
C11 C12 1.457(4) . ?
C12 C17 1.403(3) . ?
C12 C13 1.414(3) . ?
C13 C14 1.369(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.382(3) . ?
C16 C17 1.422(4) . ?
C21 C22 1.375(4) . ?
C21 C26 1.415(4) . ?
C22 C23 1.405(4) . ?
C23 C24 1.359(5) . ?
C24 C25 1.412(4) . ?
C25 C26 1.422(3) . ?
C25 C27 1.453(5) . ?
C28 C29 1.525(6) . ?
C30 C31 1.458(5) . ?
C31 C32 1.409(4) . ?
C31 C36 1.416(4) . ?
C32 C33 1.355(6) . ?
C33 C34 1.411(5) . ?
C34 C35 1.380(4) . ?
C35 C36 1.407(4) . ?
C39 N8 0.813(12) 2_666 ?
C39 C39 0.814(14) 2_666 ?
C39 N8 1.550(15) . ?
C39 C40 1.915(13) . ?
C40 N8 1.109(14) 2_666 ?
N8 C39 0.813(12) 2_666 ?
N8 C40 1.109(14) 2_666 ?

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
O7 Dy O3 136.13(6) . . ?
O7 Dy O2 82.01(6) . . ?
O3 Dy O2 69.59(6) . . ?
O7 Dy O6 65.84(7) . . ?
O3 Dy O6 149.25(6) . . ?
O2 Dy O6 99.36(7) . . ?
O7 Dy O9 92.44(7) . . ?
O3 Dy O9 85.30(6) . . ?
O2 Dy O9 134.77(6) . . ?
O6 Dy O9 119.19(7) . . ?
O7 Dy O10 87.87(7) . . ?
O3 Dy O10 123.21(6) . . ?
O2 Dy O10 167.16(6) . . ?
O6 Dy O10 69.12(7) . . ?
O9 Dy O10 53.21(7) . . ?
O7 Dy O5 125.29(6) . . ?
O3 Dy O5 87.98(6) . . ?
O2 Dy O5 89.14(6) . . ?
O6 Dy O5 62.63(6) . . ?
O9 Dy O5 128.09(6) . . ?
O10 Dy O5 90.29(7) . . ?
O7 Dy O8 62.11(6) . . ?
O3 Dy O8 77.54(6) . . ?
O2 Dy O8 72.71(6) . . ?
O6 Dy O8 127.94(6) . . ?
O9 Dy O8 65.30(6) . . ?
O10 Dy O8 109.40(7) . . ?
O5 Dy O8 159.79(6) . . ?
O7 Dy O4 155.62(6) . . ?
O3 Dy O4 59.95(6) . . ?
O2 Dy O4 122.11(6) . . ?
O6 Dy O4 109.39(6) . . ?
O9 Dy O4 68.46(7) . . ?
O10 Dy O4 68.71(6) . . ?
O5 Dy O4 63.83(6) . . ?
O8 Dy O4 118.29(6) . . ?
O7 Dy N7 89.45(7) . . ?
O3 Dy N7 105.45(7) . . ?
O2 Dy N7 159.34(7) . . ?
O6 Dy N7 94.17(7) . . ?
O9 Dy N7 26.40(7) . . ?
O10 Dy N7 26.84(7) . . ?
O5 Dy N7 111.02(7) . . ?
O8 Dy N7 86.66(7) . . ?
O4 Dy N7 66.64(6) . . ?
O7 Dy Zn2 33.98(5) . . ?
O3 Dy Zn2 168.69(4) . . ?
O2 Dy Zn2 100.27(4) . . ?
O6 Dy Zn2 34.47(5) . . ?
O9 Dy Zn2 99.31(5) . . ?
O10 Dy Zn2 67.07(5) . . ?
O5 Dy Zn2 97.09(4) . . ?
O8 Dy Zn2 94.90(4) . . ?
O4 Dy Zn2 131.36(4) . . ?
N7 Dy Zn2 82.23(5) . . ?
O7 Dy Zn1 109.18(5) . . ?
O3 Dy Zn1 34.57(4) . . ?
O2 Dy Zn1 35.26(4) . . ?
O6 Dy Zn1 130.65(5) . . ?
O9 Dy Zn1 109.92(5) . . ?
O10 Dy Zn1 157.58(5) . . ?
O5 Dy Zn1 91.33(4) . . ?
O8 Dy Zn1 68.74(4) . . ?
O4 Dy Zn1 92.07(4) . . ?
N7 Dy Zn1 135.11(5) . . ?
Zn2 Dy Zn1 134.749(9) . . ?
N3 Zn1 O3 113.77(9) . . ?
N3 Zn1 N1 117.86(10) . . ?
O3 Zn1 N1 128.33(8) . . ?
N3 Zn1 O2 98.84(9) . . ?
O3 Zn1 O2 80.66(7) . . ?
N1 Zn1 O2 89.65(8) . . ?
N3 Zn1 N2 108.11(10) . . ?
O3 Zn1 N2 86.34(8) . . ?
N1 Zn1 N2 79.94(9) . . ?
O2 Zn1 N2 152.95(8) . . ?
N3 Zn1 Dy 115.22(8) . . ?
O3 Zn1 Dy 39.95(5) . . ?
N1 Zn1 Dy 110.80(6) . . ?
O2 Zn1 Dy 41.00(5) . . ?
N2 Zn1 Dy 120.51(6) . . ?
N6 Zn2 O7 106.49(10) . . ?
N6 Zn2 O6 120.06(9) . . ?
O7 Zn2 O6 77.50(7) . . ?
N6 Zn2 N5 108.90(10) . . ?
O7 Zn2 N5 89.96(9) . . ?
O6 Zn2 N5 131.04(9) . . ?
N6 Zn2 N4 103.43(11) . . ?
O7 Zn2 N4 150.07(9) . . ?
O6 Zn2 N4 86.84(9) . . ?
N5 Zn2 N4 81.25(12) . . ?
N6 Zn2 Dy 107.89(7) . . ?
O7 Zn2 Dy 39.32(5) . . ?
O6 Zn2 Dy 41.42(5) . . ?
N5 Zn2 Dy 123.97(7) . . ?
N4 Zn2 Dy 127.92(7) . . ?
C2 O1 C1 117.0(2) . . ?
C7 O2 Zn1 119.42(15) . . ?
C7 O2 Dy 132.44(15) . . ?
Zn1 O2 Dy 103.74(7) . . ?
C17 O3 Zn1 125.72(15) . . ?
C17 O3 Dy 128.75(15) . . ?
Zn1 O3 Dy 105.48(7) . . ?
C16 O4 C18 117.0(2) . . ?
C16 O4 Dy 113.09(14) . . ?
C18 O4 Dy 128.30(16) . . ?
C21 O5 C20 116.3(2) . . ?
C21 O5 Dy 119.19(15) . . ?
C20 O5 Dy 124.31(16) . . ?
C26 O6 Zn2 128.34(16) . . ?
C26 O6 Dy 126.60(16) . . ?
Zn2 O6 Dy 104.11(8) . . ?
C36 O7 Zn2 124.77(16) . . ?
C36 O7 Dy 128.51(16) . . ?
Zn2 O7 Dy 106.70(8) . . ?
C35 O8 C37 116.5(2) . . ?
C35 O8 Dy 115.68(15) . . ?
C37 O8 Dy 126.83(15) . . ?
N7 O9 Dy 95.50(16) . . ?
N7 O10 Dy 94.79(15) . . ?
C8 N1 C9 119.8(2) . . ?
C8 N1 Zn1 125.27(19) . . ?
C9 N1 Zn1 114.83(17) . . ?
C11 N2 C10 121.4(2) . . ?
C11 N2 Zn1 129.41(18) . . ?
C10 N2 Zn1 108.84(17) . . ?
C19 N3 Zn1 167.0(2) . . ?
C27 N4 C28 123.3(3) . . ?
C27 N4 Zn2 128.6(2) . . ?
C28 N4 Zn2 108.0(2) . . ?
C30 N5 C29 121.3(3) . . ?
C30 N5 Zn2 125.2(2) . . ?
C29 N5 Zn2 113.3(2) . . ?
C38 N6 Zn2 175.1(3) . . ?
O9 N7 O10 116.4(2) . . ?
O9 N7 O11 121.9(3) . . ?
O10 N7 O11 121.7(3) . . ?
O9 N7 Dy 58.11(13) . . ?
O10 N7 Dy 58.37(13) . . ?
O11 N7 Dy 177.3(2) . . ?
O1 C2 C3 124.7(3) . . ?
O1 C2 C7 114.3(2) . . ?
C3 C2 C7 121.0(3) . . ?
C2 C3 C4 120.1(3) . . ?
C5 C4 C3 120.0(3) . . ?
C4 C5 C6 120.8(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 C8 124.6(2) . . ?
C5 C6 C8 115.3(2) . . ?
O2 C7 C6 123.9(2) . . ?
O2 C7 C2 118.4(2) . . ?
C6 C7 C2 117.6(2) . . ?
N1 C8 C6 124.7(2) . . ?
N1 C9 C10 108.6(2) . . ?
N2 C10 C9 107.8(2) . . ?
N2 C11 C12 123.4(2) . . ?
C17 C12 C13 119.2(2) . . ?
C17 C12 C11 123.3(2) . . ?
C13 C12 C11 117.5(2) . . ?
C14 C13 C12 121.3(3) . . ?
C13 C14 C15 120.4(2) . . ?
C16 C15 C14 119.3(3) . . ?
O4 C16 C15 125.6(2) . . ?
O4 C16 C17 112.8(2) . . ?
C15 C16 C17 121.6(2) . . ?
O3 C17 C12 125.0(2) . . ?
O3 C17 C16 116.7(2) . . ?
C12 C17 C16 118.2(2) . . ?
N3 C19 S1 179.4(3) . . ?
C22 C21 O5 124.8(3) . . ?
C22 C21 C26 122.9(2) . . ?
O5 C21 C26 112.2(2) . . ?
C21 C22 C23 118.6(3) . . ?
C24 C23 C22 120.2(3) . . ?
C23 C24 C25 122.2(3) . . ?
C24 C25 C26 118.5(3) . . ?
C24 C25 C27 119.0(3) . . ?
C26 C25 C27 122.1(3) . . ?
O6 C26 C21 117.3(2) . . ?
O6 C26 C25 125.5(3) . . ?
C21 C26 C25 117.2(2) . . ?
N4 C27 C25 124.4(3) . . ?
N4 C28 C29 108.6(3) . . ?
N5 C29 C28 109.7(2) . . ?
N5 C30 C31 125.9(3) . . ?
C32 C31 C36 117.9(3) . . ?
C32 C31 C30 118.1(3) . . ?
C36 C31 C30 123.9(3) . . ?
C33 C32 C31 121.8(3) . . ?
C32 C33 C34 120.8(3) . . ?
C35 C34 C33 118.5(3) . . ?
O8 C35 C34 125.2(3) . . ?
O8 C35 C36 113.4(2) . . ?
C34 C35 C36 121.4(3) . . ?
O7 C36 C35 116.7(2) . . ?
O7 C36 C31 123.8(3) . . ?
C35 C36 C31 119.4(2) . . ?
N6 C38 S2 177.3(3) . . ?
N8 C39 C39 144(2) 2_666 2_666 ?
N8 C39 N8 162.2(10) 2_666 . ?
C39 C39 N8 17.7(10) 2_666 . ?
N8 C39 C40 5.8(10) 2_666 . ?
C39 C39 C40 150.3(15) 2_666 . ?
N8 C39 C40 168.0(7) . . ?
N8 C40 C39 4.2(7) 2_666 . ?
C39 N8 C40 170.0(17) 2_666 2_666 ?
C39 N8 C39 17.8(10) 2_666 . ?
C40 N8 C39 172.3(12) 2_666 . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.775
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.111
_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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1406265'
_audit_update_record             
;
2015-06-11 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H39 La N8 O11 S2 Zn2'
_chemical_formula_weight         1141.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.0878(15)
_cell_length_b                   12.6225(18)
_cell_length_c                   16.365(3)
_cell_angle_alpha                87.529(7)
_cell_angle_beta                 69.440(5)
_cell_angle_gamma                70.545(5)
_cell_volume                     2196.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28349
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0582
_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       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12549
_reflns_number_gt                10439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear ver. 1.4'
_computing_cell_refinement       'CrystalClear ver. 1.4'
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    OrtepIII
_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)+(0.0467P)²+1.3419P] 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         12549
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.603251(17) 0.412596(15) 0.246540(11) 0.01708(5) Uani 1 1 d . . .
Zn1 Zn 0.74425(3) 0.11533(3) 0.18071(2) 0.01929(9) Uani 1 1 d . . .
Zn2 Zn 0.39323(4) 0.70837(3) 0.32088(2) 0.01932(9) Uani 1 1 d . . .
S1 S 0.97969(10) -0.07027(8) 0.35443(6) 0.0325(2) Uani 1 1 d . . .
S2 S 0.42884(10) 0.90530(10) 0.06620(7) 0.0389(2) Uani 1 1 d . . .
O1 O 0.6464(3) 0.4707(2) 0.08518(15) 0.0294(6) Uani 1 1 d . . .
O2 O 0.7279(2) 0.26582(19) 0.12215(14) 0.0209(5) Uani 1 1 d . . .
O3 O 0.5944(2) 0.22028(18) 0.27680(15) 0.0206(5) Uani 1 1 d . . .
O4 O 0.4473(2) 0.37270(19) 0.39956(14) 0.0223(5) Uani 1 1 d . . .
O5 O 0.7959(2) 0.5036(2) 0.18261(17) 0.0296(6) Uani 1 1 d . . .
O6 O 0.5758(2) 0.60834(19) 0.29175(16) 0.0227(5) Uani 1 1 d . . .
O7 O 0.3884(2) 0.55677(18) 0.29114(15) 0.0200(5) Uani 1 1 d . . .
O8 O 0.4140(2) 0.3806(2) 0.20472(16) 0.0242(5) Uani 1 1 d . . .
O9 O 0.8270(2) 0.2914(2) 0.25446(16) 0.0276(5) Uani 1 1 d . . .
O10 O 0.6923(2) 0.4000(2) 0.36921(16) 0.0297(6) Uani 1 1 d . . .
O11 O 0.8827(3) 0.3093(3) 0.36447(19) 0.0390(7) Uani 1 1 d . . .
N1 N 0.8295(3) 0.0329(2) 0.05786(19) 0.0232(6) Uani 1 1 d . . .
N2 N 0.6452(3) 0.0049(2) 0.19239(19) 0.0234(6) Uani 1 1 d . . .
N3 N 0.8637(3) 0.0444(3) 0.2406(2) 0.0294(7) Uani 1 1 d . . .
N4 N 0.4196(3) 0.7899(2) 0.41716(18) 0.0216(6) Uani 1 1 d . . .
N5 N 0.2200(3) 0.7454(2) 0.41514(19) 0.0228(6) Uani 1 1 d . . .
N6 N 0.3913(3) 0.8077(3) 0.2250(2) 0.0284(6) Uani 1 1 d . . .
N7 N 0.8035(3) 0.3324(3) 0.33009(19) 0.0247(6) Uani 1 1 d . . .
C1 C 0.6054(5) 0.5872(3) 0.0670(3) 0.0535(14) Uani 1 1 d . . .
H1 H 0.6784 0.6074 0.0314 0.080 Uiso 1 1 calc R . .
H2 H 0.5619 0.6351 0.1222 0.080 Uiso 1 1 calc R . .
H3 H 0.5479 0.5982 0.0349 0.080 Uiso 1 1 calc R . .
C2 C 0.7147(3) 0.3910(3) 0.0129(2) 0.0241(7) Uani 1 1 d . . .
C3 C 0.7397(4) 0.4166(3) -0.0723(2) 0.0301(8) Uani 1 1 d . . .
H4 H 0.7128 0.4927 -0.0859 0.036 Uiso 1 1 calc R . .
C4 C 0.8052(4) 0.3294(3) -0.1392(2) 0.0320(8) Uani 1 1 d . . .
H5 H 0.8254 0.3460 -0.1988 0.038 Uiso 1 1 calc R . .
C5 C 0.8404(3) 0.2193(3) -0.1184(2) 0.0274(7) Uani 1 1 d . . .
H6 H 0.8819 0.1603 -0.1642 0.033 Uiso 1 1 calc R . .
C6 C 0.8164(3) 0.1922(3) -0.0311(2) 0.0213(6) Uani 1 1 d . . .
C7 C 0.7541(3) 0.2802(3) 0.0370(2) 0.0199(6) Uani 1 1 d . . .
C8 C 0.8465(3) 0.0728(3) -0.0165(2) 0.0239(7) Uani 1 1 d . . .
H7 H 0.8817 0.0206 -0.0666 0.029 Uiso 1 1 calc R . .
C9 C 0.8390(3) -0.0854(3) 0.0685(2) 0.0274(7) Uani 1 1 d . . .
H8 H 0.8962 -0.1208 0.1005 0.033 Uiso 1 1 calc R . .
H9 H 0.8722 -0.1279 0.0106 0.033 Uiso 1 1 calc R . .
C10 C 0.7062(4) -0.0860(3) 0.1206(2) 0.0290(8) Uani 1 1 d . . .
H10 H 0.6569 -0.0736 0.0817 0.035 Uiso 1 1 calc R . .
H11 H 0.7105 -0.1598 0.1449 0.035 Uiso 1 1 calc R . .
C11 C 0.5402(3) 0.0110(3) 0.2512(2) 0.0245(7) Uani 1 1 d . . .
H12 H 0.5076 -0.0471 0.2484 0.029 Uiso 1 1 calc R . .
C12 C 0.4663(3) 0.0997(3) 0.3221(2) 0.0230(7) Uani 1 1 d . . .
C13 C 0.3543(3) 0.0896(3) 0.3830(2) 0.0281(8) Uani 1 1 d . . .
H13 H 0.3331 0.0252 0.3768 0.034 Uiso 1 1 calc R . .
C14 C 0.2754(3) 0.1702(3) 0.4505(3) 0.0321(8) Uani 1 1 d . . .
H14 H 0.2016 0.1605 0.4910 0.038 Uiso 1 1 calc R . .
C15 C 0.3035(3) 0.2664(3) 0.4598(2) 0.0266(7) Uani 1 1 d . . .
H15 H 0.2493 0.3224 0.5066 0.032 Uiso 1 1 calc R . .
C16 C 0.4112(3) 0.2793(3) 0.4001(2) 0.0211(6) Uani 1 1 d . . .
C17 C 0.4958(3) 0.1968(3) 0.3308(2) 0.0192(6) Uani 1 1 d . . .
C18 C 0.3822(3) 0.4527(3) 0.4754(2) 0.0252(7) Uani 1 1 d . . .
H16 H 0.2925 0.4832 0.4842 0.038 Uiso 1 1 calc R . .
H17 H 0.4166 0.5142 0.4666 0.038 Uiso 1 1 calc R . .
H18 H 0.3931 0.4150 0.5271 0.038 Uiso 1 1 calc R . .
C19 C 0.9099(3) -0.0023(3) 0.2893(2) 0.0230(7) Uani 1 1 d . . .
C20 C 0.9152(4) 0.4460(4) 0.1171(3) 0.0471(12) Uani 1 1 d . . .
H19 H 0.9376 0.4974 0.0727 0.071 Uiso 1 1 calc R . .
H20 H 0.9106 0.3810 0.0894 0.071 Uiso 1 1 calc R . .
H21 H 0.9791 0.4200 0.1442 0.071 Uiso 1 1 calc R . .
C21 C 0.7849(3) 0.5998(3) 0.2267(2) 0.0234(7) Uani 1 1 d . . .
C22 C 0.8813(3) 0.6407(3) 0.2154(3) 0.0298(8) Uani 1 1 d . . .
H22 H 0.9628 0.6033 0.1738 0.036 Uiso 1 1 calc R . .
C23 C 0.8579(4) 0.7378(3) 0.2658(3) 0.0314(8) Uani 1 1 d . . .
H23 H 0.9236 0.7670 0.2581 0.038 Uiso 1 1 calc R . .
C24 C 0.7407(3) 0.7912(3) 0.3263(2) 0.0263(7) Uani 1 1 d . . .
H24 H 0.7267 0.8561 0.3610 0.032 Uiso 1 1 calc R . .
C25 C 0.6400(3) 0.7517(3) 0.3379(2) 0.0223(7) Uani 1 1 d . . .
C26 C 0.6623(3) 0.6547(3) 0.2864(2) 0.0211(6) Uani 1 1 d . . .
C27 C 0.5206(3) 0.8071(3) 0.4083(2) 0.0224(7) Uani 1 1 d . . .
H25 H 0.5184 0.8589 0.4498 0.027 Uiso 1 1 calc R . .
C28 C 0.3060(3) 0.8356(3) 0.4954(2) 0.0255(7) Uani 1 1 d . . .
H26 H 0.2997 0.9109 0.5158 0.031 Uiso 1 1 calc R . .
H27 H 0.3099 0.7852 0.5431 0.031 Uiso 1 1 calc R . .
C29 C 0.1903(3) 0.8451(3) 0.4719(2) 0.0271(7) Uani 1 1 d . . .
H28 H 0.1175 0.8502 0.5259 0.033 Uiso 1 1 calc R . .
H29 H 0.1681 0.9140 0.4413 0.033 Uiso 1 1 calc R . .
C30 C 0.1433(3) 0.6927(3) 0.4272(2) 0.0249(7) Uani 1 1 d . . .
H30 H 0.0653 0.7202 0.4746 0.030 Uiso 1 1 calc R . .
C31 C 0.1664(3) 0.5928(3) 0.3736(2) 0.0224(7) Uani 1 1 d . . .
C32 C 0.0639(3) 0.5550(3) 0.3880(3) 0.0317(8) Uani 1 1 d . . .
H31 H -0.0150 0.5949 0.4314 0.038 Uiso 1 1 calc R . .
C33 C 0.0760(4) 0.4617(4) 0.3406(3) 0.0382(9) Uani 1 1 d . . .
H32 H 0.0054 0.4386 0.3507 0.046 Uiso 1 1 calc R . .
C34 C 0.1913(4) 0.4011(3) 0.2781(3) 0.0317(8) Uani 1 1 d . . .
H33 H 0.1998 0.3366 0.2455 0.038 Uiso 1 1 calc R . .
C35 C 0.2933(3) 0.4352(3) 0.2637(2) 0.0237(7) Uani 1 1 d . . .
C36 C 0.2840(3) 0.5318(3) 0.3097(2) 0.0196(6) Uani 1 1 d . . .
C37 C 0.4304(4) 0.2863(3) 0.1491(2) 0.0280(7) Uani 1 1 d . . .
H34 H 0.4146 0.2251 0.1850 0.042 Uiso 1 1 calc R . .
H35 H 0.5166 0.2597 0.1065 0.042 Uiso 1 1 calc R . .
H36 H 0.3712 0.3102 0.1180 0.042 Uiso 1 1 calc R . .
C38 C 0.4059(3) 0.8479(3) 0.1587(2) 0.0242(7) Uani 1 1 d . . .
N8 N 1.1910(5) 0.2427(5) 0.0887(4) 0.0724(15) Uani 1 1 d . . .
C39 C 1.1727(5) 0.1864(5) 0.1482(4) 0.0567(14) Uani 1 1 d . . .
C40 C 1.1489(5) 0.1213(4) 0.2221(4) 0.0630(16) Uani 1 1 d . . .
H37 H 1.1718 0.0424 0.2018 0.095 Uiso 1 1 calc R . .
H38 H 1.0594 0.1506 0.2585 0.095 Uiso 1 1 calc R . .
H39 H 1.1990 0.1264 0.2567 0.095 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
La O2 2.481(2) . ?
La O3 2.486(2) . ?
La O6 2.490(2) . ?
La O7 2.495(2) . ?
La O10 2.567(3) . ?
La O1 2.627(2) . ?
La O9 2.673(3) . ?
La O4 2.700(2) . ?
La O8 2.758(2) . ?
La O5 2.794(3) . ?
La N7 3.054(3) . ?
La Zn1 3.5977(7) . ?
Zn1 N3 1.975(3) . ?
Zn1 O3 2.022(2) . ?
Zn1 N1 2.049(3) . ?
Zn1 O2 2.072(2) . ?
Zn1 N2 2.083(3) . ?
Zn2 N6 1.968(3) . ?
Zn2 O7 2.019(2) . ?
Zn2 N5 2.031(3) . ?
Zn2 O6 2.037(2) . ?
Zn2 N4 2.086(3) . ?
S1 C19 1.630(4) . ?
S2 C38 1.624(4) . ?
O1 C2 1.398(4) . ?
O1 C1 1.441(5) . ?
O2 C7 1.334(4) . ?
O3 C17 1.328(4) . ?
O4 C16 1.385(4) . ?
O4 C18 1.439(4) . ?
O5 C21 1.383(4) . ?
O5 C20 1.428(4) . ?
O6 C26 1.335(4) . ?
O7 C36 1.331(4) . ?
O8 C35 1.391(4) . ?
O8 C37 1.447(4) . ?
O9 N7 1.262(4) . ?
O10 N7 1.275(4) . ?
O11 N7 1.223(4) . ?
N1 C8 1.272(4) . ?
N1 C9 1.466(4) . ?
N2 C11 1.276(5) . ?
N2 C10 1.478(4) . ?
N3 C19 1.161(4) . ?
N4 C27 1.269(4) . ?
N4 C28 1.469(4) . ?
N5 C30 1.270(5) . ?
N5 C29 1.463(4) . ?
N6 C38 1.159(4) . ?
C2 C3 1.369(5) . ?
C2 C7 1.407(5) . ?
C3 C4 1.397(5) . ?
C4 C5 1.376(5) . ?
C5 C6 1.407(5) . ?
C6 C7 1.415(4) . ?
C6 C8 1.457(5) . ?
C9 C10 1.532(5) . ?
C11 C12 1.455(5) . ?
C12 C17 1.411(5) . ?
C12 C13 1.413(5) . ?
C13 C14 1.370(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.382(5) . ?
C16 C17 1.412(5) . ?
C21 C22 1.378(5) . ?
C21 C26 1.410(5) . ?
C22 C23 1.398(5) . ?
C23 C24 1.370(5) . ?
C24 C25 1.414(5) . ?
C25 C26 1.410(5) . ?
C25 C27 1.459(5) . ?
C28 C29 1.543(5) . ?
C30 C31 1.458(5) . ?
C31 C32 1.413(5) . ?
C31 C36 1.416(5) . ?
C32 C33 1.377(6) . ?
C33 C34 1.388(6) . ?
C34 C35 1.379(5) . ?
C35 C36 1.412(5) . ?
N8 C39 1.181(8) . ?
C39 C40 1.431(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 La O3 64.17(7) . . ?
O2 La O6 140.76(8) . . ?
O3 La O6 153.19(8) . . ?
O2 La O7 133.09(8) . . ?
O3 La O7 111.37(7) . . ?
O6 La O7 61.81(7) . . ?
O2 La O10 115.77(8) . . ?
O3 La O10 87.33(8) . . ?
O6 La O10 72.76(8) . . ?
O7 La O10 110.38(8) . . ?
O2 La O1 60.36(7) . . ?
O3 La O1 118.42(8) . . ?
O6 La O1 88.09(8) . . ?
O7 La O1 89.18(8) . . ?
O10 La O1 140.05(9) . . ?
O2 La O9 68.16(8) . . ?
O3 La O9 74.50(8) . . ?
O6 La O9 103.32(8) . . ?
O7 La O9 158.71(8) . . ?
O10 La O9 48.53(8) . . ?
O1 La O9 106.26(8) . . ?
O2 La O4 122.27(7) . . ?
O3 La O4 58.45(7) . . ?
O6 La O4 96.78(7) . . ?
O7 La O4 68.08(7) . . ?
O10 La O4 68.38(8) . . ?
O1 La O4 150.43(8) . . ?
O9 La O4 100.97(8) . . ?
O2 La O8 79.31(8) . . ?
O3 La O8 69.13(7) . . ?
O6 La O8 117.64(7) . . ?
O7 La O8 58.06(7) . . ?
O10 La O8 143.59(8) . . ?
O1 La O8 76.35(8) . . ?
O9 La O8 139.04(7) . . ?
O4 La O8 75.58(7) . . ?
O2 La O5 86.59(8) . . ?
O3 La O5 134.88(8) . . ?
O6 La O5 57.54(7) . . ?
O7 La O5 113.66(7) . . ?
O10 La O5 74.93(8) . . ?
O1 La O5 65.26(8) . . ?
O9 La O5 62.57(8) . . ?
O4 La O5 140.44(7) . . ?
O8 La O5 141.15(8) . . ?
O2 La N7 92.20(8) . . ?
O3 La N7 81.23(8) . . ?
O6 La N7 87.01(8) . . ?
O7 La N7 134.48(8) . . ?
O10 La N7 24.28(8) . . ?
O1 La N7 124.21(8) . . ?
O9 La N7 24.30(8) . . ?
O4 La N7 85.25(8) . . ?
O8 La N7 150.00(7) . . ?
O5 La N7 65.57(8) . . ?
O2 La Zn1 33.96(5) . . ?
O3 La Zn1 32.81(5) . . ?
O6 La Zn1 161.21(5) . . ?
O7 La Zn1 136.83(5) . . ?
O10 La Zn1 94.29(6) . . ?
O1 La Zn1 93.88(5) . . ?
O9 La Zn1 58.20(6) . . ?
O4 La Zn1 90.71(5) . . ?
O8 La Zn1 80.89(5) . . ?
O5 La Zn1 106.56(5) . . ?
N7 La Zn1 76.43(6) . . ?
N3 Zn1 O3 103.23(12) . . ?
N3 Zn1 N1 104.16(13) . . ?
O3 Zn1 N1 152.08(11) . . ?
N3 Zn1 O2 125.73(11) . . ?
O3 Zn1 O2 80.25(9) . . ?
N1 Zn1 O2 88.13(10) . . ?
N3 Zn1 N2 103.90(12) . . ?
O3 Zn1 N2 89.06(10) . . ?
N1 Zn1 N2 79.25(12) . . ?
O2 Zn1 N2 130.37(10) . . ?
N3 Zn1 La 109.52(9) . . ?
O3 Zn1 La 41.77(6) . . ?
N1 Zn1 La 129.89(8) . . ?
O2 Zn1 La 42.00(6) . . ?
N2 Zn1 La 124.91(8) . . ?
N6 Zn2 O7 112.24(11) . . ?
N6 Zn2 N5 111.61(12) . . ?
O7 Zn2 N5 90.12(10) . . ?
N6 Zn2 O6 106.03(12) . . ?
O7 Zn2 O6 78.27(9) . . ?
N5 Zn2 O6 142.24(10) . . ?
N6 Zn2 N4 107.57(12) . . ?
O7 Zn2 N4 139.75(10) . . ?
N5 Zn2 N4 80.61(11) . . ?
O6 Zn2 N4 85.46(10) . . ?
C2 O1 C1 116.8(3) . . ?
C2 O1 La 121.80(19) . . ?
C1 O1 La 121.4(2) . . ?
C7 O2 Zn1 127.3(2) . . ?
C7 O2 La 127.3(2) . . ?
Zn1 O2 La 104.04(9) . . ?
C17 O3 Zn1 127.1(2) . . ?
C17 O3 La 125.55(19) . . ?
Zn1 O3 La 105.42(9) . . ?
C16 O4 C18 117.8(3) . . ?
C16 O4 La 117.66(18) . . ?
C18 O4 La 123.59(19) . . ?
C21 O5 C20 117.0(3) . . ?
C21 O5 La 118.47(19) . . ?
C20 O5 La 123.5(2) . . ?
C26 O6 Zn2 119.8(2) . . ?
C26 O6 La 129.7(2) . . ?
Zn2 O6 La 109.69(10) . . ?
C36 O7 Zn2 124.7(2) . . ?
C36 O7 La 123.77(19) . . ?
Zn2 O7 La 110.17(9) . . ?
C35 O8 C37 116.9(3) . . ?
C35 O8 La 114.76(19) . . ?
C37 O8 La 124.6(2) . . ?
N7 O9 La 95.03(19) . . ?
N7 O10 La 99.81(19) . . ?
C8 N1 C9 121.6(3) . . ?
C8 N1 Zn1 129.7(2) . . ?
C9 N1 Zn1 106.9(2) . . ?
C11 N2 C10 119.5(3) . . ?
C11 N2 Zn1 127.3(2) . . ?
C10 N2 Zn1 113.2(2) . . ?
C19 N3 Zn1 164.1(3) . . ?
C27 N4 C28 121.5(3) . . ?
C27 N4 Zn2 124.4(2) . . ?
C28 N4 Zn2 114.0(2) . . ?
C30 N5 C29 121.6(3) . . ?
C30 N5 Zn2 127.4(2) . . ?
C29 N5 Zn2 111.0(2) . . ?
C38 N6 Zn2 167.1(3) . . ?
O11 N7 O9 122.3(3) . . ?
O11 N7 O10 121.3(3) . . ?
O9 N7 O10 116.4(3) . . ?
O11 N7 La 174.8(2) . . ?
O9 N7 La 60.67(16) . . ?
O10 N7 La 55.91(16) . . ?
C3 C2 O1 124.2(3) . . ?
C3 C2 C7 123.0(3) . . ?
O1 C2 C7 112.8(3) . . ?
C2 C3 C4 119.2(3) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 C6 121.6(3) . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 C8 116.6(3) . . ?
C7 C6 C8 123.9(3) . . ?
O2 C7 C2 117.7(3) . . ?
O2 C7 C6 125.0(3) . . ?
C2 C7 C6 117.3(3) . . ?
N1 C8 C6 125.2(3) . . ?
N1 C9 C10 106.9(3) . . ?
N2 C10 C9 108.6(3) . . ?
N2 C11 C12 125.3(3) . . ?
C17 C12 C13 118.6(3) . . ?
C17 C12 C11 124.3(3) . . ?
C13 C12 C11 117.0(3) . . ?
C14 C13 C12 121.9(3) . . ?
C13 C14 C15 120.0(3) . . ?
C16 C15 C14 119.2(3) . . ?
C15 C16 O4 125.1(3) . . ?
C15 C16 C17 122.2(3) . . ?
O4 C16 C17 112.7(3) . . ?
O3 C17 C12 125.5(3) . . ?
O3 C17 C16 116.4(3) . . ?
C12 C17 C16 118.0(3) . . ?
N3 C19 S1 177.8(3) . . ?
C22 C21 O5 125.2(3) . . ?
C22 C21 C26 121.7(3) . . ?
O5 C21 C26 113.1(3) . . ?
C21 C22 C23 119.3(3) . . ?
C24 C23 C22 120.4(3) . . ?
C23 C24 C25 121.2(3) . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 C27 122.8(3) . . ?
C24 C25 C27 118.2(3) . . ?
O6 C26 C21 116.8(3) . . ?
O6 C26 C25 124.6(3) . . ?
C21 C26 C25 118.6(3) . . ?
N4 C27 C25 123.5(3) . . ?
N4 C28 C29 108.7(3) . . ?
N5 C29 C28 108.8(3) . . ?
N5 C30 C31 124.7(3) . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 C30 117.0(3) . . ?
C36 C31 C30 124.3(3) . . ?
C33 C32 C31 121.4(4) . . ?
C32 C33 C34 120.1(4) . . ?
C35 C34 C33 119.7(4) . . ?
C34 C35 O8 125.2(3) . . ?
C34 C35 C36 121.9(3) . . ?
O8 C35 C36 112.8(3) . . ?
O7 C36 C35 117.1(3) . . ?
O7 C36 C31 124.8(3) . . ?
C35 C36 C31 118.1(3) . . ?
N6 C38 S2 178.6(3) . . ?
N8 C39 C40 178.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.135
####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1406266'
_audit_update_record             
;
2015-06-11 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H39 N8 O11 S2 Tb0.89 Zn2'
_chemical_formula_weight         1144.73

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'
Tb Tb -0.1723 4.1537 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.0866(11)
_cell_length_b                   12.5910(14)
_cell_length_c                   16.3433(19)
_cell_angle_alpha                87.765(5)
_cell_angle_beta                 69.555(3)
_cell_angle_gamma                70.571(4)
_cell_volume                     2189.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1146
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_T_max  0.8777
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26953
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12380
_reflns_number_gt                10869
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear ver. 1.4'
_computing_cell_refinement       'CrystalClear ver. 1.4'
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    OrtepIII
_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)+(0.0530P)²+1.8167P] 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         12380
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Tb Tb 0.602412(13) 0.411701(12) 0.245808(9) 0.01875(5) Uani 0.89 1 d P . .
Zn1 Zn 0.74438(3) 0.11512(3) 0.18101(2) 0.01872(7) Uani 1 1 d . . .
Zn2 Zn 0.39423(3) 0.70725(3) 0.31965(2) 0.01913(7) Uani 1 1 d . . .
S1 S 0.97824(8) -0.07126(7) 0.35529(5) 0.03205(17) Uani 1 1 d . . .
S2 S 0.42894(9) 0.90669(8) 0.06666(6) 0.03720(19) Uani 1 1 d . . .
O1 O 0.6443(2) 0.47054(17) 0.08582(13) 0.0292(5) Uani 1 1 d . . .
O2 O 0.72662(19) 0.26585(16) 0.12261(12) 0.0213(4) Uani 1 1 d . . .
O3 O 0.59449(18) 0.22041(16) 0.27655(12) 0.0202(4) Uani 1 1 d . . .
O4 O 0.44569(19) 0.37407(17) 0.39876(12) 0.0225(4) Uani 1 1 d . . .
O5 O 0.7963(2) 0.50091(18) 0.18135(15) 0.0293(5) Uani 1 1 d . . .
O6 O 0.57676(19) 0.60637(16) 0.29016(14) 0.0231(4) Uani 1 1 d . . .
O7 O 0.38956(17) 0.55540(16) 0.28953(13) 0.0200(4) Uani 1 1 d . . .
O8 O 0.4153(2) 0.37889(17) 0.20323(14) 0.0245(4) Uani 1 1 d . . .
O9 O 0.8251(2) 0.29089(19) 0.25427(14) 0.0290(4) Uani 1 1 d . . .
O10 O 0.6898(2) 0.4009(2) 0.36847(14) 0.0309(5) Uani 1 1 d . . .
O11 O 0.8805(2) 0.3095(2) 0.36514(17) 0.0392(6) Uani 1 1 d . . .
N1 N 0.8299(2) 0.0324(2) 0.05791(16) 0.0232(5) Uani 1 1 d . . .
N2 N 0.6465(2) 0.0037(2) 0.19219(16) 0.0227(5) Uani 1 1 d . . .
N3 N 0.8641(3) 0.0437(2) 0.24103(18) 0.0297(5) Uani 1 1 d . . .
N4 N 0.4207(2) 0.7880(2) 0.41645(15) 0.0226(5) Uani 1 1 d . . .
N5 N 0.2212(2) 0.7449(2) 0.41413(16) 0.0225(5) Uani 1 1 d . . .
N6 N 0.3915(3) 0.8081(2) 0.22443(17) 0.0273(5) Uani 1 1 d . . .
N7 N 0.8008(2) 0.3330(2) 0.33019(16) 0.0246(5) Uani 1 1 d . . .
C1 C 0.6040(5) 0.5877(3) 0.0675(2) 0.0534(12) Uani 1 1 d . . .
H1 H 0.6775 0.6079 0.0331 0.080 Uiso 1 1 calc R . .
H2 H 0.5590 0.6359 0.1228 0.080 Uiso 1 1 calc R . .
H3 H 0.5481 0.5986 0.0341 0.080 Uiso 1 1 calc R . .
C2 C 0.7120(3) 0.3916(2) 0.01407(18) 0.0232(5) Uani 1 1 d . . .
C3 C 0.7384(3) 0.4161(3) -0.07225(19) 0.0303(7) Uani 1 1 d . . .
H4 H 0.7123 0.4922 -0.0861 0.036 Uiso 1 1 calc R . .
C4 C 0.8036(3) 0.3286(3) -0.13885(19) 0.0321(7) Uani 1 1 d . . .
H5 H 0.8230 0.3448 -0.1984 0.038 Uiso 1 1 calc R . .
C5 C 0.8399(3) 0.2188(3) -0.11827(18) 0.0263(6) Uani 1 1 d . . .
H6 H 0.8821 0.1596 -0.1642 0.032 Uiso 1 1 calc R . .
C6 C 0.8161(3) 0.1918(2) -0.03075(17) 0.0213(5) Uani 1 1 d . . .
C7 C 0.7537(2) 0.2796(2) 0.03742(16) 0.0183(5) Uani 1 1 d . . .
C8 C 0.8465(3) 0.0719(2) -0.01662(18) 0.0237(5) Uani 1 1 d . . .
H7 H 0.8813 0.0194 -0.0668 0.028 Uiso 1 1 calc R . .
C9 C 0.8406(3) -0.0866(2) 0.0679(2) 0.0277(6) Uani 1 1 d . . .
H8 H 0.8983 -0.1220 0.0996 0.033 Uiso 1 1 calc R . .
H9 H 0.8735 -0.1290 0.0098 0.033 Uiso 1 1 calc R . .
C10 C 0.7081(3) -0.0874(2) 0.1204(2) 0.0269(6) Uani 1 1 d . . .
H10 H 0.6586 -0.0756 0.0816 0.032 Uiso 1 1 calc R . .
H11 H 0.7130 -0.1614 0.1447 0.032 Uiso 1 1 calc R . .
C11 C 0.5414(3) 0.0096(2) 0.25088(19) 0.0234(5) Uani 1 1 d . . .
H12 H 0.5092 -0.0489 0.2481 0.028 Uiso 1 1 calc R . .
C12 C 0.4670(3) 0.0993(2) 0.32186(18) 0.0219(5) Uani 1 1 d . . .
C13 C 0.3551(3) 0.0887(3) 0.3830(2) 0.0275(6) Uani 1 1 d . . .
H13 H 0.3346 0.0236 0.3771 0.033 Uiso 1 1 calc R . .
C14 C 0.2756(3) 0.1702(3) 0.4507(2) 0.0309(7) Uani 1 1 d . . .
H14 H 0.2022 0.1603 0.4915 0.037 Uiso 1 1 calc R . .
C15 C 0.3029(3) 0.2678(3) 0.45937(18) 0.0255(6) Uani 1 1 d . . .
H15 H 0.2479 0.3248 0.5056 0.031 Uiso 1 1 calc R . .
C16 C 0.4109(3) 0.2802(2) 0.39995(17) 0.0203(5) Uani 1 1 d . . .
C17 C 0.4958(2) 0.1974(2) 0.33048(17) 0.0186(5) Uani 1 1 d . . .
C18 C 0.3815(3) 0.4538(2) 0.47516(18) 0.0247(6) Uani 1 1 d . . .
H16 H 0.2918 0.4851 0.4843 0.037 Uiso 1 1 calc R . .
H17 H 0.4164 0.5151 0.4667 0.037 Uiso 1 1 calc R . .
H18 H 0.3927 0.4155 0.5265 0.037 Uiso 1 1 calc R . .
C19 C 0.9094(3) -0.0033(2) 0.29000(19) 0.0230(5) Uani 1 1 d . . .
C20 C 0.9166(4) 0.4417(4) 0.1168(3) 0.0487(10) Uani 1 1 d . . .
H19 H 0.9399 0.4919 0.0717 0.073 Uiso 1 1 calc R . .
H20 H 0.9127 0.3756 0.0897 0.073 Uiso 1 1 calc R . .
H21 H 0.9796 0.4169 0.1448 0.073 Uiso 1 1 calc R . .
C21 C 0.7862(3) 0.5972(2) 0.22531(19) 0.0246(6) Uani 1 1 d . . .
C22 C 0.8834(3) 0.6376(3) 0.2141(2) 0.0296(6) Uani 1 1 d . . .
H22 H 0.9649 0.5999 0.1727 0.036 Uiso 1 1 calc R . .
C23 C 0.8592(3) 0.7354(3) 0.2651(2) 0.0313(7) Uani 1 1 d . . .
H23 H 0.9247 0.7648 0.2578 0.038 Uiso 1 1 calc R . .
C24 C 0.7420(3) 0.7888(3) 0.3253(2) 0.0274(6) Uani 1 1 d . . .
H24 H 0.7280 0.8540 0.3601 0.033 Uiso 1 1 calc R . .
C25 C 0.6415(3) 0.7493(2) 0.33703(18) 0.0217(5) Uani 1 1 d . . .
C26 C 0.6633(3) 0.6524(2) 0.28543(18) 0.0204(5) Uani 1 1 d . . .
C27 C 0.5221(3) 0.8055(2) 0.40725(18) 0.0221(5) Uani 1 1 d . . .
H25 H 0.5198 0.8581 0.4484 0.027 Uiso 1 1 calc R . .
C28 C 0.3071(3) 0.8346(3) 0.49456(19) 0.0252(6) Uani 1 1 d . . .
H26 H 0.3012 0.9101 0.5148 0.030 Uiso 1 1 calc R . .
H27 H 0.3108 0.7845 0.5424 0.030 Uiso 1 1 calc R . .
C29 C 0.1915(3) 0.8445(3) 0.4715(2) 0.0270(6) Uani 1 1 d . . .
H28 H 0.1191 0.8493 0.5256 0.032 Uiso 1 1 calc R . .
H29 H 0.1689 0.9139 0.4414 0.032 Uiso 1 1 calc R . .
C30 C 0.1437(3) 0.6921(2) 0.42609(19) 0.0234(5) Uani 1 1 d . . .
H30 H 0.0655 0.7201 0.4732 0.028 Uiso 1 1 calc R . .
C31 C 0.1676(3) 0.5916(2) 0.37196(18) 0.0222(5) Uani 1 1 d . . .
C32 C 0.0651(3) 0.5535(3) 0.3866(2) 0.0315(7) Uani 1 1 d . . .
H31 H -0.0138 0.5934 0.4301 0.038 Uiso 1 1 calc R . .
C33 C 0.0773(3) 0.4603(3) 0.3392(2) 0.0365(7) Uani 1 1 d . . .
H32 H 0.0066 0.4373 0.3492 0.044 Uiso 1 1 calc R . .
C34 C 0.1926(3) 0.3992(3) 0.2763(2) 0.0312(7) Uani 1 1 d . . .
H33 H 0.2011 0.3344 0.2435 0.037 Uiso 1 1 calc R . .
C35 C 0.2942(3) 0.4335(2) 0.26213(18) 0.0227(5) Uani 1 1 d . . .
C36 C 0.2847(3) 0.5303(2) 0.30832(17) 0.0194(5) Uani 1 1 d . . .
C37 C 0.4318(3) 0.2840(3) 0.1475(2) 0.0273(6) Uani 1 1 d . . .
H34 H 0.4164 0.2227 0.1834 0.041 Uiso 1 1 calc R . .
H35 H 0.5178 0.2574 0.1047 0.041 Uiso 1 1 calc R . .
H36 H 0.3724 0.3077 0.1165 0.041 Uiso 1 1 calc R . .
C38 C 0.4056(3) 0.8487(2) 0.15890(19) 0.0239(5) Uani 1 1 d . . .
N8 N 1.1903(4) 0.2399(4) 0.0899(3) 0.0736(14) Uani 1 1 d . . .
C39 C 1.1719(5) 0.1835(4) 0.1494(4) 0.0558(12) Uani 1 1 d . . .
C40 C 1.1481(5) 0.1200(4) 0.2238(4) 0.0637(14) Uani 1 1 d . . .
H37 H 1.1662 0.0414 0.2043 0.095 Uiso 1 1 calc R . .
H38 H 1.0599 0.1526 0.2620 0.095 Uiso 1 1 calc R . .
H39 H 1.2021 0.1222 0.2562 0.095 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
Tb O2 2.4542(19) . ?
Tb O3 2.4674(19) . ?
Tb O6 2.471(2) . ?
Tb O7 2.4744(19) . ?
Tb O10 2.552(2) . ?
Tb O1 2.611(2) . ?
Tb O9 2.664(2) . ?
Tb O4 2.6941(19) . ?
Tb O8 2.741(2) . ?
Tb O5 2.793(2) . ?
Tb Zn1 3.5758(5) . ?
Zn1 N3 1.980(3) . ?
Zn1 O3 2.0162(19) . ?
Zn1 N1 2.048(2) . ?
Zn1 O2 2.071(2) . ?
Zn1 N2 2.082(2) . ?
Zn2 N6 1.972(3) . ?
Zn2 O7 2.0163(19) . ?
Zn2 N5 2.031(2) . ?
Zn2 O6 2.038(2) . ?
Zn2 N4 2.082(2) . ?
S1 C19 1.624(3) . ?
S2 C38 1.625(3) . ?
O1 C2 1.382(3) . ?
O1 C1 1.446(4) . ?
O2 C7 1.333(3) . ?
O3 C17 1.326(3) . ?
O4 C16 1.377(3) . ?
O4 C18 1.439(3) . ?
O5 C21 1.381(4) . ?
O5 C20 1.432(4) . ?
O6 C26 1.334(3) . ?
O7 C36 1.337(3) . ?
O8 C35 1.393(4) . ?
O8 C37 1.448(3) . ?
O9 N7 1.265(3) . ?
O10 N7 1.271(3) . ?
O11 N7 1.233(3) . ?
N1 C8 1.272(4) . ?
N1 C9 1.468(4) . ?
N2 C11 1.277(4) . ?
N2 C10 1.474(4) . ?
N3 C19 1.160(4) . ?
N4 C27 1.274(4) . ?
N4 C28 1.469(4) . ?
N5 C30 1.278(4) . ?
N5 C29 1.463(4) . ?
N6 C38 1.151(4) . ?
C2 C3 1.380(4) . ?
C2 C7 1.418(4) . ?
C3 C4 1.392(4) . ?
C4 C5 1.370(5) . ?
C5 C6 1.409(4) . ?
C6 C7 1.410(4) . ?
C6 C8 1.459(4) . ?
C9 C10 1.533(4) . ?
C11 C12 1.459(4) . ?
C12 C17 1.414(4) . ?
C12 C13 1.418(4) . ?
C13 C14 1.375(5) . ?
C14 C15 1.398(5) . ?
C15 C16 1.382(4) . ?
C16 C17 1.413(4) . ?
C21 C22 1.384(4) . ?
C21 C26 1.415(4) . ?
C22 C23 1.402(5) . ?
C23 C24 1.368(5) . ?
C24 C25 1.411(4) . ?
C25 C26 1.407(4) . ?
C25 C27 1.459(4) . ?
C28 C29 1.535(4) . ?
C30 C31 1.461(4) . ?
C31 C36 1.410(4) . ?
C31 C32 1.415(4) . ?
C32 C33 1.369(5) . ?
C33 C34 1.393(5) . ?
C34 C35 1.377(4) . ?
C35 C36 1.410(4) . ?
N8 C39 1.183(7) . ?
C39 C40 1.426(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb O3 64.49(6) . . ?
O2 Tb O6 140.20(7) . . ?
O3 Tb O6 153.12(7) . . ?
O2 Tb O7 133.21(7) . . ?
O3 Tb O7 111.69(6) . . ?
O6 Tb O7 62.14(7) . . ?
O2 Tb O10 115.92(7) . . ?
O3 Tb O10 87.08(7) . . ?
O6 Tb O10 72.43(7) . . ?
O7 Tb O10 110.18(7) . . ?
O2 Tb O1 60.79(6) . . ?
O3 Tb O1 119.16(6) . . ?
O6 Tb O1 87.49(7) . . ?
O7 Tb O1 88.64(7) . . ?
O10 Tb O1 140.07(8) . . ?
O2 Tb O9 68.08(7) . . ?
O3 Tb O9 74.17(7) . . ?
O6 Tb O9 102.95(7) . . ?
O7 Tb O9 158.69(7) . . ?
O10 Tb O9 48.71(7) . . ?
O1 Tb O9 106.66(7) . . ?
O2 Tb O4 122.84(6) . . ?
O3 Tb O4 58.73(6) . . ?
O6 Tb O4 96.75(6) . . ?
O7 Tb O4 67.86(6) . . ?
O10 Tb O4 68.32(7) . . ?
O1 Tb O4 150.14(7) . . ?
O9 Tb O4 101.16(7) . . ?
O2 Tb O8 79.31(6) . . ?
O3 Tb O8 69.48(6) . . ?
O6 Tb O8 118.12(6) . . ?
O7 Tb O8 58.28(6) . . ?
O10 Tb O8 143.70(7) . . ?
O1 Tb O8 76.20(7) . . ?
O9 Tb O8 138.92(6) . . ?
O4 Tb O8 75.77(6) . . ?
O2 Tb O5 85.88(7) . . ?
O3 Tb O5 134.21(6) . . ?
O6 Tb O5 57.61(6) . . ?
O7 Tb O5 114.02(6) . . ?
O10 Tb O5 75.01(7) . . ?
O1 Tb O5 65.12(7) . . ?
O9 Tb O5 62.24(7) . . ?
O4 Tb O5 140.55(6) . . ?
O8 Tb O5 141.01(7) . . ?
O2 Tb Zn1 34.18(4) . . ?
O3 Tb Zn1 32.94(4) . . ?
O6 Tb Zn1 160.45(5) . . ?
O7 Tb Zn1 137.26(4) . . ?
O10 Tb Zn1 94.19(5) . . ?
O1 Tb Zn1 94.54(5) . . ?
O9 Tb Zn1 57.84(5) . . ?
O4 Tb Zn1 91.14(4) . . ?
O8 Tb Zn1 81.14(4) . . ?
O5 Tb Zn1 105.80(5) . . ?
N3 Zn1 O3 103.57(10) . . ?
N3 Zn1 N1 104.03(11) . . ?
O3 Zn1 N1 151.88(9) . . ?
N3 Zn1 O2 126.24(10) . . ?
O3 Zn1 O2 79.94(8) . . ?
N1 Zn1 O2 88.04(9) . . ?
N3 Zn1 N2 103.54(10) . . ?
O3 Zn1 N2 89.25(9) . . ?
N1 Zn1 N2 79.23(10) . . ?
O2 Zn1 N2 130.21(9) . . ?
N3 Zn1 Tb 110.13(8) . . ?
O3 Zn1 Tb 41.71(5) . . ?
N1 Zn1 Tb 129.54(7) . . ?
O2 Zn1 Tb 41.74(5) . . ?
N2 Zn1 Tb 124.94(7) . . ?
N6 Zn2 O7 112.72(9) . . ?
N6 Zn2 N5 111.28(10) . . ?
O7 Zn2 N5 90.30(9) . . ?
N6 Zn2 O6 106.34(10) . . ?
O7 Zn2 O6 78.03(8) . . ?
N5 Zn2 O6 142.23(9) . . ?
N6 Zn2 N4 107.47(10) . . ?
O7 Zn2 N4 139.39(9) . . ?
N5 Zn2 N4 80.38(10) . . ?
O6 Zn2 N4 85.54(9) . . ?
C2 O1 C1 116.5(2) . . ?
C2 O1 Tb 121.60(16) . . ?
C1 O1 Tb 121.82(18) . . ?
C7 O2 Zn1 127.15(17) . . ?
C7 O2 Tb 127.47(17) . . ?
Zn1 O2 Tb 104.08(7) . . ?
C17 O3 Zn1 127.32(17) . . ?
C17 O3 Tb 125.33(16) . . ?
Zn1 O3 Tb 105.35(8) . . ?
C16 O4 C18 117.6(2) . . ?
C16 O4 Tb 117.61(15) . . ?
C18 O4 Tb 124.14(17) . . ?
C21 O5 C20 116.6(3) . . ?
C21 O5 Tb 118.33(17) . . ?
C20 O5 Tb 123.9(2) . . ?
C26 O6 Zn2 119.77(17) . . ?
C26 O6 Tb 129.92(17) . . ?
Zn2 O6 Tb 109.58(8) . . ?
C36 O7 Zn2 124.62(17) . . ?
C36 O7 Tb 123.73(16) . . ?
Zn2 O7 Tb 110.21(8) . . ?
C35 O8 C37 116.5(2) . . ?
C35 O8 Tb 114.79(16) . . ?
C37 O8 Tb 124.81(17) . . ?
N7 O9 Tb 94.79(16) . . ?
N7 O10 Tb 100.02(16) . . ?
C8 N1 C9 121.1(2) . . ?
C8 N1 Zn1 129.9(2) . . ?
C9 N1 Zn1 107.09(18) . . ?
C11 N2 C10 119.6(3) . . ?
C11 N2 Zn1 127.2(2) . . ?
C10 N2 Zn1 113.14(19) . . ?
C19 N3 Zn1 163.6(3) . . ?
C27 N4 C28 121.6(2) . . ?
C27 N4 Zn2 124.0(2) . . ?
C28 N4 Zn2 114.06(18) . . ?
C30 N5 C29 121.3(3) . . ?
C30 N5 Zn2 127.4(2) . . ?
C29 N5 Zn2 111.27(19) . . ?
C38 N6 Zn2 167.0(3) . . ?
O11 N7 O9 121.9(3) . . ?
O11 N7 O10 121.9(3) . . ?
O9 N7 O10 116.2(2) . . ?
C3 C2 O1 125.0(3) . . ?
C3 C2 C7 121.9(3) . . ?
O1 C2 C7 113.1(2) . . ?
C2 C3 C4 119.6(3) . . ?
C5 C4 C3 119.8(3) . . ?
C4 C5 C6 121.6(3) . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 C8 116.4(3) . . ?
C7 C6 C8 123.9(2) . . ?
O2 C7 C6 125.4(2) . . ?
O2 C7 C2 117.0(2) . . ?
C6 C7 C2 117.6(2) . . ?
N1 C8 C6 124.9(3) . . ?
N1 C9 C10 106.6(2) . . ?
N2 C10 C9 109.0(2) . . ?
N2 C11 C12 125.0(3) . . ?
C17 C12 C13 118.7(3) . . ?
C17 C12 C11 124.4(3) . . ?
C13 C12 C11 116.8(3) . . ?
C14 C13 C12 121.7(3) . . ?
C13 C14 C15 120.0(3) . . ?
C16 C15 C14 119.2(3) . . ?
O4 C16 C15 125.0(3) . . ?
O4 C16 C17 112.6(2) . . ?
C15 C16 C17 122.4(3) . . ?
O3 C17 C16 116.7(2) . . ?
O3 C17 C12 125.3(2) . . ?
C16 C17 C12 118.0(2) . . ?
N3 C19 S1 177.7(3) . . ?
O5 C21 C22 125.3(3) . . ?
O5 C21 C26 112.7(2) . . ?
C22 C21 C26 122.0(3) . . ?
C21 C22 C23 118.7(3) . . ?
C24 C23 C22 120.4(3) . . ?
C23 C24 C25 121.6(3) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 C27 122.8(2) . . ?
C24 C25 C27 118.2(3) . . ?
O6 C26 C25 124.8(3) . . ?
O6 C26 C21 116.8(3) . . ?
C25 C26 C21 118.4(2) . . ?
N4 C27 C25 123.7(3) . . ?
N4 C28 C29 109.0(2) . . ?
N5 C29 C28 108.6(2) . . ?
N5 C30 C31 124.2(3) . . ?
C36 C31 C32 118.8(3) . . ?
C36 C31 C30 124.7(3) . . ?
C32 C31 C30 116.6(3) . . ?
C33 C32 C31 121.3(3) . . ?
C32 C33 C34 120.4(3) . . ?
C35 C34 C33 119.3(3) . . ?
C34 C35 O8 125.4(3) . . ?
C34 C35 C36 122.0(3) . . ?
O8 C35 C36 112.6(2) . . ?
O7 C36 C35 116.8(2) . . ?
O7 C36 C31 124.9(2) . . ?
C35 C36 C31 118.3(2) . . ?
N6 C38 S2 178.3(3) . . ?
N8 C39 C40 177.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.990
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.134
_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_complex5
_database_code_depnum_ccdc_archive 'CCDC 1406267'
_audit_update_record             
;
2015-06-11 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H39 Dy0.89 N8 O11 S2 Zn2'
_chemical_formula_weight         1147.60

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.0861(14)
_cell_length_b                   12.5884(17)
_cell_length_c                   16.352(2)
_cell_angle_alpha                87.747(5)
_cell_angle_beta                 69.486(4)
_cell_angle_gamma                70.587(4)
_cell_volume                     2189.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148
_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_T_max  0.8744
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26045
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12235
_reflns_number_gt                11273
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear ver. 1.4'
_computing_cell_refinement       'CrystalClear ver. 1.4'
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    OrtepIII
_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)+(0.0517P)²+2.7804P] 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         12235
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Dy Dy 0.602306(12) 0.411938(11) 0.245838(8) 0.01833(5) Uani 0.89 1 d P . .
Zn1 Zn 0.74435(3) 0.11528(2) 0.181066(19) 0.01747(7) Uani 1 1 d . . .
Zn2 Zn 0.39389(3) 0.70747(2) 0.319813(19) 0.01805(7) Uani 1 1 d . . .
S1 S 0.97861(8) -0.07130(7) 0.35506(5) 0.03083(16) Uani 1 1 d . . .
S2 S 0.42833(8) 0.90716(8) 0.06684(5) 0.03583(18) Uani 1 1 d . . .
O1 O 0.6441(2) 0.47104(17) 0.08593(12) 0.0279(4) Uani 1 1 d . . .
O2 O 0.72659(18) 0.26585(15) 0.12277(11) 0.0196(3) Uani 1 1 d . . .
O3 O 0.59443(17) 0.22062(15) 0.27662(11) 0.0188(3) Uani 1 1 d . . .
O4 O 0.44569(18) 0.37417(16) 0.39886(12) 0.0216(4) Uani 1 1 d . . .
O5 O 0.79618(19) 0.50123(18) 0.18134(14) 0.0286(4) Uani 1 1 d . . .
O6 O 0.57652(17) 0.60667(16) 0.29008(13) 0.0216(4) Uani 1 1 d . . .
O7 O 0.38903(17) 0.55582(15) 0.28973(12) 0.0193(3) Uani 1 1 d . . .
O8 O 0.41516(19) 0.37874(16) 0.20336(13) 0.0229(4) Uani 1 1 d . . .
O9 O 0.8249(2) 0.29120(18) 0.25425(14) 0.0276(4) Uani 1 1 d . . .
O10 O 0.6897(2) 0.40111(19) 0.36842(13) 0.0298(4) Uani 1 1 d . . .
O11 O 0.8802(2) 0.3097(2) 0.36486(16) 0.0373(5) Uani 1 1 d . . .
N1 N 0.8300(2) 0.0327(2) 0.05801(15) 0.0222(4) Uani 1 1 d . . .
N2 N 0.6460(2) 0.00390(19) 0.19220(15) 0.0215(4) Uani 1 1 d . . .
N3 N 0.8641(2) 0.0439(2) 0.24102(17) 0.0281(5) Uani 1 1 d . . .
N4 N 0.4204(2) 0.7875(2) 0.41661(14) 0.0212(4) Uani 1 1 d . . .
N5 N 0.2207(2) 0.74476(19) 0.41458(14) 0.0212(4) Uani 1 1 d . . .
N6 N 0.3911(2) 0.8080(2) 0.22472(16) 0.0265(5) Uani 1 1 d . . .
N7 N 0.8012(2) 0.3329(2) 0.32979(15) 0.0237(4) Uani 1 1 d . . .
C1 C 0.6041(5) 0.5877(3) 0.0677(2) 0.0508(11) Uani 1 1 d . . .
H1 H 0.6777 0.6080 0.0335 0.076 Uiso 1 1 calc R . .
H2 H 0.5588 0.6359 0.1230 0.076 Uiso 1 1 calc R . .
H3 H 0.5485 0.5987 0.0342 0.076 Uiso 1 1 calc R . .
C2 C 0.7120(3) 0.3915(2) 0.01428(16) 0.0224(5) Uani 1 1 d . . .
C3 C 0.7382(3) 0.4163(3) -0.07203(18) 0.0292(6) Uani 1 1 d . . .
H4 H 0.7114 0.4926 -0.0856 0.035 Uiso 1 1 calc R . .
C4 C 0.8039(3) 0.3294(3) -0.13890(18) 0.0305(6) Uani 1 1 d . . .
H5 H 0.8240 0.3460 -0.1984 0.037 Uiso 1 1 calc R . .
C5 C 0.8399(3) 0.2188(3) -0.11830(17) 0.0261(6) Uani 1 1 d . . .
H6 H 0.8817 0.1594 -0.1641 0.031 Uiso 1 1 calc R . .
C6 C 0.8159(2) 0.1921(2) -0.03070(16) 0.0195(5) Uani 1 1 d . . .
C7 C 0.7535(2) 0.2800(2) 0.03754(15) 0.0182(4) Uani 1 1 d . . .
C8 C 0.8466(2) 0.0722(2) -0.01650(17) 0.0231(5) Uani 1 1 d . . .
H7 H 0.8816 0.0197 -0.0667 0.028 Uiso 1 1 calc R . .
C9 C 0.8405(3) -0.0861(2) 0.06803(19) 0.0263(5) Uani 1 1 d . . .
H8 H 0.8982 -0.1216 0.0996 0.032 Uiso 1 1 calc R . .
H9 H 0.8735 -0.1284 0.0099 0.032 Uiso 1 1 calc R . .
C10 C 0.7079(3) -0.0873(2) 0.12055(19) 0.0261(5) Uani 1 1 d . . .
H10 H 0.6585 -0.0759 0.0818 0.031 Uiso 1 1 calc R . .
H11 H 0.7129 -0.1613 0.1450 0.031 Uiso 1 1 calc R . .
C11 C 0.5414(3) 0.0096(2) 0.25116(18) 0.0226(5) Uani 1 1 d . . .
H12 H 0.5095 -0.0493 0.2488 0.027 Uiso 1 1 calc R . .
C12 C 0.4668(2) 0.0994(2) 0.32190(17) 0.0211(5) Uani 1 1 d . . .
C13 C 0.3552(3) 0.0887(3) 0.38343(19) 0.0265(5) Uani 1 1 d . . .
H13 H 0.3349 0.0233 0.3778 0.032 Uiso 1 1 calc R . .
C14 C 0.2758(3) 0.1700(3) 0.4507(2) 0.0301(6) Uani 1 1 d . . .
H14 H 0.2020 0.1602 0.4913 0.036 Uiso 1 1 calc R . .
C15 C 0.3031(3) 0.2672(3) 0.45988(18) 0.0251(5) Uani 1 1 d . . .
H15 H 0.2486 0.3237 0.5067 0.030 Uiso 1 1 calc R . .
C16 C 0.4110(2) 0.2805(2) 0.39966(16) 0.0193(5) Uani 1 1 d . . .
C17 C 0.4956(2) 0.1977(2) 0.33044(15) 0.0169(4) Uani 1 1 d . . .
C18 C 0.3817(3) 0.4534(2) 0.47518(17) 0.0240(5) Uani 1 1 d . . .
H16 H 0.2917 0.4833 0.4852 0.036 Uiso 1 1 calc R . .
H17 H 0.4152 0.5157 0.4662 0.036 Uiso 1 1 calc R . .
H18 H 0.3946 0.4153 0.5262 0.036 Uiso 1 1 calc R . .
C19 C 0.9095(3) -0.0029(2) 0.28972(17) 0.0215(5) Uani 1 1 d . . .
C20 C 0.9163(3) 0.4427(4) 0.1164(3) 0.0470(10) Uani 1 1 d . . .
H19 H 0.9402 0.4942 0.0725 0.071 Uiso 1 1 calc R . .
H20 H 0.9119 0.3781 0.0878 0.071 Uiso 1 1 calc R . .
H21 H 0.9791 0.4159 0.1444 0.071 Uiso 1 1 calc R . .
C21 C 0.7856(3) 0.5974(2) 0.22544(18) 0.0241(5) Uani 1 1 d . . .
C22 C 0.8826(3) 0.6384(3) 0.2144(2) 0.0299(6) Uani 1 1 d . . .
H22 H 0.9641 0.6009 0.1728 0.036 Uiso 1 1 calc R . .
C23 C 0.8588(3) 0.7356(3) 0.2652(2) 0.0307(6) Uani 1 1 d . . .
H23 H 0.9245 0.7648 0.2578 0.037 Uiso 1 1 calc R . .
C24 C 0.7419(3) 0.7889(3) 0.32559(19) 0.0261(5) Uani 1 1 d . . .
H24 H 0.7278 0.8540 0.3606 0.031 Uiso 1 1 calc R . .
C25 C 0.6417(3) 0.7493(2) 0.33700(18) 0.0215(5) Uani 1 1 d . . .
C26 C 0.6630(2) 0.6527(2) 0.28538(17) 0.0203(5) Uani 1 1 d . . .
C27 C 0.5219(3) 0.8055(2) 0.40768(17) 0.0218(5) Uani 1 1 d . . .
H25 H 0.5194 0.8581 0.4490 0.026 Uiso 1 1 calc R . .
C28 C 0.3072(3) 0.8348(3) 0.49456(18) 0.0252(5) Uani 1 1 d . . .
H26 H 0.3017 0.9104 0.5143 0.030 Uiso 1 1 calc R . .
H27 H 0.3108 0.7852 0.5427 0.030 Uiso 1 1 calc R . .
C29 C 0.1911(3) 0.8446(2) 0.47168(19) 0.0256(5) Uani 1 1 d . . .
H28 H 0.1187 0.8494 0.5259 0.031 Uiso 1 1 calc R . .
H29 H 0.1685 0.9138 0.4415 0.031 Uiso 1 1 calc R . .
C30 C 0.1437(2) 0.6916(2) 0.42622(18) 0.0217(5) Uani 1 1 d . . .
H30 H 0.0656 0.7193 0.4736 0.026 Uiso 1 1 calc R . .
C31 C 0.1671(2) 0.5917(2) 0.37209(17) 0.0217(5) Uani 1 1 d . . .
C32 C 0.0649(3) 0.5533(3) 0.3868(2) 0.0307(6) Uani 1 1 d . . .
H31 H -0.0139 0.5932 0.4303 0.037 Uiso 1 1 calc R . .
C33 C 0.0767(3) 0.4601(3) 0.3398(2) 0.0355(7) Uani 1 1 d . . .
H32 H 0.0061 0.4370 0.3502 0.043 Uiso 1 1 calc R . .
C34 C 0.1927(3) 0.3987(3) 0.2763(2) 0.0297(6) Uani 1 1 d . . .
H33 H 0.2012 0.3341 0.2434 0.036 Uiso 1 1 calc R . .
C35 C 0.2943(3) 0.4332(2) 0.26230(17) 0.0216(5) Uani 1 1 d . . .
C36 C 0.2846(2) 0.5303(2) 0.30849(17) 0.0187(5) Uani 1 1 d . . .
C37 C 0.4317(3) 0.2841(2) 0.14745(19) 0.0268(6) Uani 1 1 d . . .
H34 H 0.4170 0.2223 0.1832 0.040 Uiso 1 1 calc R . .
H35 H 0.5176 0.2580 0.1044 0.040 Uiso 1 1 calc R . .
H36 H 0.3718 0.3077 0.1169 0.040 Uiso 1 1 calc R . .
C38 C 0.4052(3) 0.8494(2) 0.15908(18) 0.0234(5) Uani 1 1 d . . .
N8 N 1.1908(4) 0.2399(4) 0.0896(3) 0.0690(12) Uani 1 1 d . . .
C39 C 1.1721(4) 0.1841(4) 0.1488(3) 0.0529(11) Uani 1 1 d . . .
C40 C 1.1479(4) 0.1201(4) 0.2230(3) 0.0607(13) Uani 1 1 d . . .
H37 H 1.1826 0.0394 0.2035 0.091 Uiso 1 1 calc R . .
H38 H 1.0570 0.1420 0.2543 0.091 Uiso 1 1 calc R . .
H39 H 1.1874 0.1352 0.2623 0.091 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
Dy O2 2.4544(18) . ?
Dy O3 2.4670(19) . ?
Dy O6 2.4705(19) . ?
Dy O7 2.4783(18) . ?
Dy O10 2.554(2) . ?
Dy O1 2.6108(19) . ?
Dy O9 2.663(2) . ?
Dy O4 2.6936(18) . ?
Dy O8 2.7433(19) . ?
Dy O5 2.791(2) . ?
Dy Zn1 3.5763(6) . ?
Zn1 N3 1.981(2) . ?
Zn1 O3 2.0161(18) . ?
Zn1 N1 2.047(2) . ?
Zn1 O2 2.0684(18) . ?
Zn1 N2 2.085(2) . ?
Zn2 N6 1.968(2) . ?
Zn2 O7 2.0146(19) . ?
Zn2 N5 2.033(2) . ?
Zn2 O6 2.0380(19) . ?
Zn2 N4 2.078(2) . ?
S1 C19 1.629(3) . ?
S2 C38 1.623(3) . ?
O1 C2 1.386(3) . ?
O1 C1 1.440(4) . ?
O2 C7 1.335(3) . ?
O3 C17 1.325(3) . ?
O4 C16 1.375(3) . ?
O4 C18 1.435(3) . ?
O5 C21 1.379(4) . ?
O5 C20 1.431(4) . ?
O6 C26 1.332(3) . ?
O7 C36 1.334(3) . ?
O8 C35 1.390(3) . ?
O8 C37 1.448(3) . ?
O9 N7 1.260(3) . ?
O10 N7 1.276(3) . ?
O11 N7 1.229(3) . ?
N1 C8 1.273(4) . ?
N1 C9 1.466(4) . ?
N2 C11 1.275(4) . ?
N2 C10 1.474(4) . ?
N3 C19 1.157(4) . ?
N4 C27 1.278(4) . ?
N4 C28 1.465(3) . ?
N5 C30 1.277(4) . ?
N5 C29 1.462(4) . ?
N6 C38 1.157(4) . ?
C2 C3 1.381(4) . ?
C2 C7 1.410(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.380(4) . ?
C5 C6 1.409(4) . ?
C6 C7 1.411(3) . ?
C6 C8 1.459(4) . ?
C9 C10 1.535(4) . ?
C11 C12 1.457(4) . ?
C12 C17 1.416(4) . ?
C12 C13 1.417(4) . ?
C13 C14 1.369(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.389(4) . ?
C16 C17 1.410(3) . ?
C21 C22 1.386(4) . ?
C21 C26 1.411(4) . ?
C22 C23 1.396(5) . ?
C23 C24 1.366(4) . ?
C24 C25 1.408(4) . ?
C25 C26 1.407(4) . ?
C25 C27 1.464(4) . ?
C28 C29 1.541(4) . ?
C30 C31 1.457(4) . ?
C31 C36 1.412(4) . ?
C31 C32 1.413(4) . ?
C32 C33 1.367(5) . ?
C33 C34 1.401(5) . ?
C34 C35 1.377(4) . ?
C35 C36 1.413(4) . ?
N8 C39 1.175(7) . ?
C39 C40 1.428(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy O3 64.41(6) . . ?
O2 Dy O6 140.27(6) . . ?
O3 Dy O6 153.14(6) . . ?
O2 Dy O7 133.24(6) . . ?
O3 Dy O7 111.69(6) . . ?
O6 Dy O7 62.12(6) . . ?
O2 Dy O10 115.86(7) . . ?
O3 Dy O10 87.07(7) . . ?
O6 Dy O10 72.47(7) . . ?
O7 Dy O10 110.20(6) . . ?
O2 Dy O1 60.94(6) . . ?
O3 Dy O1 119.23(6) . . ?
O6 Dy O1 87.40(7) . . ?
O7 Dy O1 88.59(6) . . ?
O10 Dy O1 140.05(8) . . ?
O2 Dy O9 68.06(6) . . ?
O3 Dy O9 74.14(6) . . ?
O6 Dy O9 102.99(6) . . ?
O7 Dy O9 158.68(6) . . ?
O10 Dy O9 48.68(6) . . ?
O1 Dy O9 106.73(7) . . ?
O2 Dy O4 122.74(6) . . ?
O3 Dy O4 58.71(6) . . ?
O6 Dy O4 96.77(6) . . ?
O7 Dy O4 67.91(6) . . ?
O10 Dy O4 68.28(7) . . ?
O1 Dy O4 150.18(7) . . ?
O9 Dy O4 101.08(6) . . ?
O2 Dy O8 79.25(6) . . ?
O3 Dy O8 69.43(6) . . ?
O6 Dy O8 118.16(6) . . ?
O7 Dy O8 58.34(6) . . ?
O10 Dy O8 143.69(7) . . ?
O1 Dy O8 76.23(7) . . ?
O9 Dy O8 138.85(6) . . ?
O4 Dy O8 75.81(6) . . ?
O2 Dy O5 85.95(6) . . ?
O3 Dy O5 134.21(6) . . ?
O6 Dy O5 57.61(6) . . ?
O7 Dy O5 114.01(6) . . ?
O10 Dy O5 74.98(7) . . ?
O1 Dy O5 65.12(7) . . ?
O9 Dy O5 62.27(7) . . ?
O4 Dy O5 140.50(6) . . ?
O8 Dy O5 141.05(6) . . ?
O2 Dy Zn1 34.11(4) . . ?
O3 Dy Zn1 32.92(4) . . ?
O6 Dy Zn1 160.48(4) . . ?
O7 Dy Zn1 137.25(4) . . ?
O10 Dy Zn1 94.17(5) . . ?
O1 Dy Zn1 94.62(4) . . ?
O9 Dy Zn1 57.84(5) . . ?
O4 Dy Zn1 91.10(4) . . ?
O8 Dy Zn1 81.07(4) . . ?
O5 Dy Zn1 105.82(4) . . ?
N3 Zn1 O3 103.57(10) . . ?
N3 Zn1 N1 104.03(10) . . ?
O3 Zn1 N1 151.91(8) . . ?
N3 Zn1 O2 126.23(9) . . ?
O3 Zn1 O2 79.90(7) . . ?
N1 Zn1 O2 88.01(8) . . ?
N3 Zn1 N2 103.71(10) . . ?
O3 Zn1 N2 89.24(8) . . ?
N1 Zn1 N2 79.26(9) . . ?
O2 Zn1 N2 130.06(8) . . ?
N3 Zn1 Dy 110.12(8) . . ?
O3 Zn1 Dy 41.69(5) . . ?
N1 Zn1 Dy 129.49(7) . . ?
O2 Zn1 Dy 41.71(5) . . ?
N2 Zn1 Dy 124.85(6) . . ?
N6 Zn2 O7 112.57(9) . . ?
N6 Zn2 N5 111.40(10) . . ?
O7 Zn2 N5 90.19(9) . . ?
N6 Zn2 O6 106.30(9) . . ?
O7 Zn2 O6 78.10(8) . . ?
N5 Zn2 O6 142.18(9) . . ?
N6 Zn2 N4 107.79(10) . . ?
O7 Zn2 N4 139.23(8) . . ?
N5 Zn2 N4 80.35(9) . . ?
O6 Zn2 N4 85.47(8) . . ?
C2 O1 C1 116.8(2) . . ?
C2 O1 Dy 121.24(15) . . ?
C1 O1 Dy 121.87(17) . . ?
C7 O2 Zn1 127.33(16) . . ?
C7 O2 Dy 127.18(16) . . ?
Zn1 O2 Dy 104.18(7) . . ?
C17 O3 Zn1 127.29(16) . . ?
C17 O3 Dy 125.28(15) . . ?
Zn1 O3 Dy 105.39(7) . . ?
C16 O4 C18 117.6(2) . . ?
C16 O4 Dy 117.38(14) . . ?
C18 O4 Dy 124.27(16) . . ?
C21 O5 C20 116.6(2) . . ?
C21 O5 Dy 118.14(16) . . ?
C20 O5 Dy 124.1(2) . . ?
C26 O6 Zn2 119.76(16) . . ?
C26 O6 Dy 129.93(16) . . ?
Zn2 O6 Dy 109.62(8) . . ?
C36 O7 Zn2 124.89(16) . . ?
C36 O7 Dy 123.51(15) . . ?
Zn2 O7 Dy 110.13(8) . . ?
C35 O8 C37 116.6(2) . . ?
C35 O8 Dy 114.69(15) . . ?
C37 O8 Dy 124.90(16) . . ?
N7 O9 Dy 95.05(16) . . ?
N7 O10 Dy 99.89(15) . . ?
C8 N1 C9 121.1(2) . . ?
C8 N1 Zn1 129.9(2) . . ?
C9 N1 Zn1 107.03(17) . . ?
C11 N2 C10 119.7(2) . . ?
C11 N2 Zn1 127.1(2) . . ?
C10 N2 Zn1 113.12(18) . . ?
C19 N3 Zn1 163.7(3) . . ?
C27 N4 C28 121.0(2) . . ?
C27 N4 Zn2 124.32(19) . . ?
C28 N4 Zn2 114.37(18) . . ?
C30 N5 C29 121.7(2) . . ?
C30 N5 Zn2 127.14(19) . . ?
C29 N5 Zn2 111.13(18) . . ?
C38 N6 Zn2 167.4(2) . . ?
O11 N7 O9 122.4(3) . . ?
O11 N7 O10 121.5(2) . . ?
O9 N7 O10 116.1(2) . . ?
C3 C2 O1 124.5(3) . . ?
C3 C2 C7 122.1(2) . . ?
O1 C2 C7 113.4(2) . . ?
C2 C3 C4 119.7(3) . . ?
C5 C4 C3 119.6(3) . . ?
C4 C5 C6 121.3(3) . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 C8 116.3(2) . . ?
C7 C6 C8 123.9(2) . . ?
O2 C7 C2 117.2(2) . . ?
O2 C7 C6 125.2(2) . . ?
C2 C7 C6 117.5(2) . . ?
N1 C8 C6 125.0(2) . . ?
N1 C9 C10 106.9(2) . . ?
N2 C10 C9 108.9(2) . . ?
N2 C11 C12 125.1(3) . . ?
C17 C12 C13 118.6(3) . . ?
C17 C12 C11 124.4(2) . . ?
C13 C12 C11 116.9(3) . . ?
C14 C13 C12 121.9(3) . . ?
C13 C14 C15 120.1(3) . . ?
C16 C15 C14 119.2(3) . . ?
O4 C16 C15 125.0(2) . . ?
O4 C16 C17 112.8(2) . . ?
C15 C16 C17 122.2(3) . . ?
O3 C17 C16 116.6(2) . . ?
O3 C17 C12 125.3(2) . . ?
C16 C17 C12 118.1(2) . . ?
N3 C19 S1 177.7(3) . . ?
O5 C21 C22 125.3(3) . . ?
O5 C21 C26 113.0(2) . . ?
C22 C21 C26 121.7(3) . . ?
C21 C22 C23 119.1(3) . . ?
C24 C23 C22 120.5(3) . . ?
C23 C24 C25 121.3(3) . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 C27 122.5(2) . . ?
C24 C25 C27 118.0(3) . . ?
O6 C26 C25 125.0(2) . . ?
O6 C26 C21 116.7(2) . . ?
C25 C26 C21 118.2(2) . . ?
N4 C27 C25 123.3(2) . . ?
N4 C28 C29 108.9(2) . . ?
N5 C29 C28 108.6(2) . . ?
N5 C30 C31 124.7(2) . . ?
C36 C31 C32 118.8(3) . . ?
C36 C31 C30 124.4(2) . . ?
C32 C31 C30 116.9(3) . . ?
C33 C32 C31 121.6(3) . . ?
C32 C33 C34 120.2(3) . . ?
C35 C34 C33 119.1(3) . . ?
C34 C35 O8 125.3(3) . . ?
C34 C35 C36 122.1(3) . . ?
O8 C35 C36 112.7(2) . . ?
O7 C36 C31 124.8(2) . . ?
O7 C36 C35 117.0(2) . . ?
C31 C36 C35 118.2(2) . . ?
N6 C38 S2 178.7(3) . . ?
N8 C39 C40 177.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         2.020
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.127
_exptl_crystal_preparation       'Magnetic properties'
