# 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 1418301'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-09-23 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 Ce N8 O11 S2 Zn2'
_chemical_formula_weight         1142.77

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'
Ce Ce -0.2486 2.6331 '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                   12.0836(19)
_cell_length_b                   12.587(2)
_cell_length_c                   16.363(3)
_cell_angle_alpha                87.699(8)
_cell_angle_beta                 69.461(5)
_cell_angle_gamma                70.611(6)
_cell_volume                     2190.2(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          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1146
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.7268
_exptl_absorpt_correction_T_max  0.8391
_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'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26879
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_sigmaI/netI    0.1190
_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       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12401
_reflns_number_gt                10938
_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)+(0.0524P)²+2.2397P] 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         12401
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1469
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Ce Ce 0.897824(17) 0.588102(15) 0.254143(12) 0.01727(7) Uani 1 1 d . A 3
Zn1 Zn 1.10653(4) 0.29273(3) 0.18013(3) 0.01954(10) Uani 1 1 d . A .
Zn2 Zn 0.75572(4) 0.88468(3) 0.31877(3) 0.02023(10) Uani 1 1 d . . .
S1 S 1.07171(11) 0.09258(11) 0.43284(8) 0.0380(3) Uani 1 1 d . . .
S2 S 0.52150(11) 1.07155(9) 0.14460(7) 0.0328(2) Uani 1 1 d . A .
O1 O 0.6765(3) 0.7093(2) 0.24608(19) 0.0269(6) Uani 1 1 d . . .
O2 O 0.8106(3) 0.5988(3) 0.13183(19) 0.0302(6) Uani 1 1 d . . .
O3 O 0.6205(3) 0.6903(3) 0.1360(2) 0.0393(7) Uani 1 1 d . . .
O4 O 0.7036(3) 0.4994(2) 0.3187(2) 0.0291(6) Uani 1 1 d . . .
O5 O 0.9239(2) 0.3935(2) 0.20998(18) 0.0220(5) Uani 1 1 d . . .
O6 O 1.1107(2) 0.4447(2) 0.21087(18) 0.0208(5) Uani 1 1 d . . .
O7 O 1.0847(3) 0.6217(2) 0.29684(19) 0.0255(6) Uani 1 1 d . . .
O8 O 0.8568(3) 0.5290(2) 0.41401(18) 0.0293(6) Uani 1 1 d . . .
O9 O 0.7739(2) 0.7340(2) 0.37741(16) 0.0216(5) Uani 1 1 d . A .
O10 O 0.9053(2) 0.7798(2) 0.22296(17) 0.0207(5) Uani 1 1 d . A .
O11 O 1.0537(2) 0.6260(2) 0.10077(17) 0.0228(5) Uani 1 1 d . . .
N1 N 0.6998(3) 0.6668(3) 0.1704(2) 0.0251(6) Uani 1 1 d . A .
N2 N 1.1092(3) 0.1918(3) 0.2750(2) 0.0301(7) Uani 1 1 d . . .
N3 N 1.0798(3) 0.2122(3) 0.0837(2) 0.0221(6) Uani 1 1 d . . .
N4 N 1.2796(3) 0.2556(3) 0.0859(2) 0.0228(6) Uani 1 1 d . . .
N5 N 0.6364(3) 0.9563(3) 0.2589(3) 0.0301(7) Uani 1 1 d . A .
N6 N 0.6702(3) 0.9667(3) 0.4419(2) 0.0238(6) Uani 1 1 d . A .
N7 N 0.8536(3) 0.9957(3) 0.3074(2) 0.0236(6) Uani 1 1 d . A .
C1 C 1.0946(3) 0.1510(3) 0.3409(3) 0.0232(7) Uani 1 1 d . A .
C2 C 0.5841(5) 0.5580(4) 0.3840(4) 0.0467(14) Uani 1 1 d . A .
H1 H 0.5189 0.5763 0.3580 0.070 Uiso 1 1 calc R . .
H2 H 0.5860 0.6279 0.4068 0.070 Uiso 1 1 calc R . .
H3 H 0.5655 0.5099 0.4319 0.070 Uiso 1 1 calc R . .
C3 C 0.7145(4) 0.4025(3) 0.2749(3) 0.0246(7) Uani 1 1 d . A .
C4 C 0.6175(4) 0.3620(3) 0.2856(3) 0.0281(8) Uani 1 1 d . . .
H4 H 0.5360 0.3998 0.3270 0.034 Uiso 1 1 calc R A .
C5 C 0.6404(4) 0.2649(4) 0.2349(3) 0.0321(9) Uani 1 1 d . A .
H5 H 0.5746 0.2359 0.2422 0.038 Uiso 1 1 calc R . .
C6 C 0.7581(4) 0.2116(3) 0.1746(3) 0.0281(8) Uani 1 1 d . . .
H6 H 0.7721 0.1465 0.1397 0.034 Uiso 1 1 calc R A .
C7 C 0.8588(3) 0.2508(3) 0.1631(3) 0.0213(7) Uani 1 1 d . A .
C8 C 0.8372(3) 0.3483(3) 0.2145(2) 0.0190(6) Uani 1 1 d . A .
C9 C 0.9787(4) 0.1947(3) 0.0923(3) 0.0232(7) Uani 1 1 d . A .
H7 H 0.9810 0.1428 0.0507 0.028 Uiso 1 1 calc R . .
C10 C 1.1935(4) 0.1657(3) 0.0055(3) 0.0262(8) Uani 1 1 d . A .
H8 H 1.1894 0.2158 -0.0423 0.031 Uiso 1 1 calc R . .
H9 H 1.1995 0.0902 -0.0146 0.031 Uiso 1 1 calc R . .
C11 C 1.3092(4) 0.1563(3) 0.0281(3) 0.0268(8) Uani 1 1 d . A .
H10 H 1.3325 0.0866 0.0577 0.032 Uiso 1 1 calc R . .
H11 H 1.3812 0.1523 -0.0262 0.032 Uiso 1 1 calc R . .
C12 C 1.3570(3) 0.3084(3) 0.0736(3) 0.0248(7) Uani 1 1 d . A .
H12 H 1.4351 0.2807 0.0263 0.030 Uiso 1 1 calc R . .
C13 C 1.3328(3) 0.4095(3) 0.1282(2) 0.0223(7) Uani 1 1 d . . .
C14 C 1.4354(4) 0.4474(4) 0.1134(3) 0.0322(9) Uani 1 1 d . A .
H13 H 1.5145 0.4072 0.0702 0.039 Uiso 1 1 calc R . .
C15 C 1.4227(4) 0.5416(4) 0.1606(3) 0.0369(10) Uani 1 1 d . . .
H14 H 1.4925 0.5662 0.1498 0.044 Uiso 1 1 calc R A .
C16 C 1.3077(4) 0.6006(4) 0.2240(3) 0.0296(8) Uani 1 1 d . A .
H15 H 1.2995 0.6641 0.2580 0.036 Uiso 1 1 calc R . .
C17 C 1.2055(3) 0.5675(3) 0.2379(3) 0.0229(7) Uani 1 1 d . A .
C18 C 1.2149(3) 0.4705(3) 0.1915(2) 0.0201(6) Uani 1 1 d . A .
C19 C 1.0683(4) 0.7165(3) 0.3526(3) 0.0271(8) Uani 1 1 d . A .
H16 H 1.1267 0.6923 0.3843 0.041 Uiso 1 1 calc R . .
H17 H 0.9818 0.7438 0.3947 0.041 Uiso 1 1 calc R . .
H18 H 1.0853 0.7774 0.3166 0.041 Uiso 1 1 calc R . .
C20 C 0.5909(3) 1.0034(3) 0.2099(3) 0.0236(7) Uani 1 1 d . . .
C21 C 0.8977(6) 0.4120(4) 0.4320(3) 0.0533(16) Uani 1 1 d . A .
H19 H 0.9457 0.4028 0.4708 0.080 Uiso 1 1 calc R . .
H20 H 0.9510 0.3648 0.3769 0.080 Uiso 1 1 calc R . .
H21 H 0.8242 0.3888 0.4604 0.080 Uiso 1 1 calc R . .
C22 C 0.7882(3) 0.6083(3) 0.4860(2) 0.0228(7) Uani 1 1 d . A .
C23 C 0.7630(4) 0.5831(3) 0.5717(3) 0.0294(8) Uani 1 1 d . . .
H22 H 0.7903 0.5070 0.5854 0.035 Uiso 1 1 calc R A .
C24 C 0.6963(4) 0.6714(4) 0.6387(3) 0.0322(9) Uani 1 1 d . A .
H23 H 0.6758 0.6553 0.6984 0.039 Uiso 1 1 calc R . .
C25 C 0.6613(4) 0.7798(4) 0.6177(3) 0.0289(8) Uani 1 1 d . . .
H24 H 0.6197 0.8391 0.6635 0.035 Uiso 1 1 calc R A .
C26 C 0.6842(3) 0.8076(3) 0.5309(2) 0.0219(7) Uani 1 1 d . A .
C27 C 0.7471(3) 0.7196(3) 0.4626(2) 0.0188(6) Uani 1 1 d . . .
C28 C 0.6535(3) 0.9266(3) 0.5164(3) 0.0245(7) Uani 1 1 d . . .
H25 H 0.6180 0.9790 0.5666 0.029 Uiso 1 1 calc R A .
C29 C 0.6592(4) 1.0865(3) 0.4311(3) 0.0284(8) Uani 1 1 d . . .
H26 H 0.6253 1.1297 0.4889 0.034 Uiso 1 1 calc R A .
H27 H 0.6024 1.1211 0.3987 0.034 Uiso 1 1 calc R . .
C30 C 0.7923(4) 1.0871(3) 0.3793(3) 0.0294(8) Uani 1 1 d . A .
H28 H 0.7882 1.1610 0.3551 0.035 Uiso 1 1 calc R . .
H29 H 0.8413 1.0747 0.4184 0.035 Uiso 1 1 calc R . .
C31 C 0.9592(4) 0.9905(3) 0.2489(3) 0.0230(7) Uani 1 1 d . . .
H30 H 0.9913 1.0491 0.2517 0.028 Uiso 1 1 calc R A .
C32 C 1.0334(3) 0.9004(3) 0.1781(3) 0.0222(7) Uani 1 1 d . A .
C33 C 1.1452(4) 0.9109(3) 0.1174(3) 0.0278(8) Uani 1 1 d . . .
H31 H 1.1663 0.9755 0.1240 0.033 Uiso 1 1 calc R A .
C34 C 1.2249(4) 0.8297(4) 0.0486(3) 0.0312(8) Uani 1 1 d . A .
H32 H 1.2977 0.8402 0.0073 0.037 Uiso 1 1 calc R . .
C35 C 1.1971(4) 0.7318(3) 0.0405(3) 0.0256(7) Uani 1 1 d . . .
H33 H 1.2521 0.6745 -0.0055 0.031 Uiso 1 1 calc R A .
C36 C 1.0891(3) 0.7198(3) 0.0998(2) 0.0208(7) Uani 1 1 d . A .
C37 C 1.0047(3) 0.8022(3) 0.1693(2) 0.0193(6) Uani 1 1 d . . .
C38 C 1.1184(4) 0.5461(3) 0.0246(2) 0.0264(8) Uani 1 1 d . A .
H34 H 1.1061 0.5838 -0.0267 0.040 Uiso 1 1 calc R . .
H35 H 1.0849 0.4838 0.0337 0.040 Uiso 1 1 calc R . .
H36 H 1.2083 0.5162 0.0150 0.040 Uiso 1 1 calc R . .
N8 N 0.3097(5) 0.7612(6) 0.4107(5) 0.0740(19) Uani 1 1 d . . .
C39 C 0.3287(6) 0.8166(5) 0.3508(5) 0.0538(16) Uani 1 1 d . . .
C40 C 0.3523(6) 0.8810(5) 0.2756(5) 0.065(2) Uani 1 1 d . . .
H37 H 0.4421 0.8527 0.2398 0.097 Uiso 1 1 calc R . .
H38 H 0.3273 0.9608 0.2952 0.097 Uiso 1 1 calc R . .
H39 H 0.3037 0.8732 0.2407 0.097 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
Ce O9 2.457(2) . ?
Ce O5 2.469(2) . ?
Ce O10 2.471(3) . ?
Ce O6 2.474(2) . ?
Ce O2 2.549(3) . ?
Ce O8 2.612(3) . ?
Ce O1 2.649(3) . ?
Ce O11 2.694(3) . ?
Ce O7 2.744(3) . ?
Ce O4 2.789(3) . ?
Ce Zn2 3.5763(8) . ?
Zn1 N2 1.969(4) . ?
Zn1 O6 2.018(2) . ?
Zn1 N4 2.028(3) . ?
Zn1 O5 2.038(3) . ?
Zn1 N3 2.079(3) . ?
Zn2 N5 1.977(4) . ?
Zn2 O10 2.016(2) . ?
Zn2 N6 2.047(3) . ?
Zn2 O9 2.071(3) . ?
Zn2 N7 2.076(3) . ?
S1 C1 1.623(4) . ?
S2 C20 1.631(4) . ?
O1 N1 1.267(4) . ?
O2 N1 1.270(4) . ?
O3 N1 1.226(4) . ?
O4 C3 1.384(4) . ?
O4 C2 1.430(5) . ?
O5 C8 1.327(4) . ?
O6 C18 1.332(4) . ?
O7 C17 1.389(4) . ?
O7 C19 1.449(4) . ?
O8 C22 1.391(4) . ?
O8 C21 1.443(5) . ?
O9 C27 1.336(4) . ?
O10 C37 1.326(4) . ?
O11 C36 1.380(4) . ?
O11 C38 1.439(4) . ?
N2 C1 1.157(5) . ?
N3 C9 1.271(5) . ?
N3 C10 1.470(5) . ?
N4 C12 1.275(5) . ?
N4 C11 1.465(4) . ?
N5 C20 1.162(5) . ?
N6 C28 1.276(5) . ?
N6 C29 1.478(5) . ?
N7 C31 1.280(5) . ?
N7 C30 1.479(5) . ?
C3 C4 1.382(5) . ?
C3 C8 1.413(5) . ?
C4 C5 1.398(6) . ?
C5 C6 1.371(6) . ?
C6 C7 1.411(5) . ?
C7 C8 1.414(5) . ?
C7 C9 1.466(5) . ?
C10 C11 1.534(6) . ?
C12 C13 1.471(5) . ?
C13 C18 1.412(5) . ?
C13 C14 1.413(5) . ?
C14 C15 1.378(6) . ?
C15 C16 1.388(6) . ?
C16 C17 1.373(5) . ?
C17 C18 1.415(5) . ?
C22 C23 1.373(5) . ?
C22 C27 1.409(5) . ?
C23 C24 1.404(5) . ?
C24 C25 1.357(6) . ?
C25 C26 1.402(5) . ?
C26 C27 1.412(4) . ?
C26 C28 1.450(5) . ?
C29 C30 1.534(6) . ?
C31 C32 1.461(5) . ?
C32 C33 1.412(5) . ?
C32 C37 1.415(5) . ?
C33 C34 1.385(6) . ?
C34 C35 1.403(6) . ?
C35 C36 1.378(5) . ?
C36 C37 1.410(5) . ?
N8 C39 1.180(10) . ?
C39 C40 1.441(11) . ?

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
O9 Ce O5 140.33(9) . . ?
O9 Ce O10 64.51(9) . . ?
O5 Ce O10 153.01(9) . . ?
O9 Ce O6 132.87(9) . . ?
O5 Ce O6 62.13(8) . . ?
O10 Ce O6 111.80(8) . . ?
O9 Ce O2 116.08(9) . . ?
O5 Ce O2 72.47(10) . . ?
O10 Ce O2 86.92(9) . . ?
O6 Ce O2 110.36(9) . . ?
O9 Ce O8 60.84(8) . . ?
O5 Ce O8 87.50(9) . . ?
O10 Ce O8 119.27(8) . . ?
O6 Ce O8 88.28(9) . . ?
O2 Ce O8 140.26(10) . . ?
O9 Ce O1 67.97(9) . . ?
O5 Ce O1 103.42(8) . . ?
O10 Ce O1 73.67(9) . . ?
O6 Ce O1 159.12(8) . . ?
O2 Ce O1 48.92(9) . . ?
O8 Ce O1 106.92(9) . . ?
O9 Ce O11 122.85(8) . . ?
O5 Ce O11 96.61(8) . . ?
O10 Ce O11 58.73(8) . . ?
O6 Ce O11 68.18(9) . . ?
O2 Ce O11 68.01(9) . . ?
O8 Ce O11 150.21(9) . . ?
O1 Ce O11 100.80(9) . . ?
O9 Ce O7 78.98(8) . . ?
O5 Ce O7 118.17(8) . . ?
O10 Ce O7 69.57(9) . . ?
O6 Ce O7 58.31(8) . . ?
O2 Ce O7 143.77(10) . . ?
O8 Ce O7 75.94(10) . . ?
O1 Ce O7 138.40(8) . . ?
O11 Ce O7 76.16(9) . . ?
O9 Ce O4 85.91(8) . . ?
O5 Ce O4 57.82(8) . . ?
O10 Ce O4 133.94(8) . . ?
O6 Ce O4 114.18(8) . . ?
O2 Ce O4 74.92(10) . . ?
O8 Ce O4 65.38(10) . . ?
O1 Ce O4 62.39(9) . . ?
O11 Ce O4 140.26(8) . . ?
O7 Ce O4 141.06(10) . . ?
O9 Ce Zn2 34.19(6) . . ?
O5 Ce Zn2 160.54(6) . . ?
O10 Ce Zn2 32.93(6) . . ?
O6 Ce Zn2 137.19(6) . . ?
O2 Ce Zn2 94.20(7) . . ?
O8 Ce Zn2 94.61(6) . . ?
O1 Ce Zn2 57.46(6) . . ?
O11 Ce Zn2 91.14(5) . . ?
O7 Ce Zn2 80.99(5) . . ?
O4 Ce Zn2 105.65(6) . . ?
N2 Zn1 O6 112.50(13) . . ?
N2 Zn1 N4 111.27(14) . . ?
O6 Zn1 N4 90.42(11) . . ?
N2 Zn1 O5 106.24(13) . . ?
O6 Zn1 O5 77.91(10) . . ?
N4 Zn1 O5 142.36(13) . . ?
N2 Zn1 N3 107.39(14) . . ?
O6 Zn1 N3 139.64(12) . . ?
N4 Zn1 N3 80.62(12) . . ?
O5 Zn1 N3 85.55(11) . . ?
N5 Zn2 O10 103.37(13) . . ?
N5 Zn2 N6 104.13(14) . . ?
O10 Zn2 N6 152.00(12) . . ?
N5 Zn2 O9 126.65(13) . . ?
O10 Zn2 O9 80.08(10) . . ?
N6 Zn2 O9 87.74(12) . . ?
N5 Zn2 N7 103.42(14) . . ?
O10 Zn2 N7 89.19(11) . . ?
N6 Zn2 N7 79.42(13) . . ?
O9 Zn2 N7 129.93(12) . . ?
N5 Zn2 Ce 110.28(10) . . ?
O10 Zn2 Ce 41.79(7) . . ?
N6 Zn2 Ce 129.32(10) . . ?
O9 Zn2 Ce 41.80(6) . . ?
N7 Zn2 Ce 124.83(9) . . ?
N1 O1 Ce 94.9(2) . . ?
N1 O2 Ce 99.7(2) . . ?
C3 O4 C2 117.1(3) . . ?
C3 O4 Ce 118.1(2) . . ?
C2 O4 Ce 123.9(2) . . ?
C8 O5 Zn1 120.1(2) . . ?
C8 O5 Ce 129.5(2) . . ?
Zn1 O5 Ce 109.73(11) . . ?
C18 O6 Zn1 124.7(2) . . ?
C18 O6 Ce 123.4(2) . . ?
Zn1 O6 Ce 110.21(10) . . ?
C17 O7 C19 116.5(3) . . ?
C17 O7 Ce 114.6(2) . . ?
C19 O7 Ce 125.1(2) . . ?
C22 O8 C21 116.8(3) . . ?
C22 O8 Ce 121.4(2) . . ?
C21 O8 Ce 121.7(2) . . ?
C27 O9 Zn2 127.6(2) . . ?
C27 O9 Ce 127.2(2) . . ?
Zn2 O9 Ce 104.01(10) . . ?
C37 O10 Zn2 127.5(2) . . ?
C37 O10 Ce 124.9(2) . . ?
Zn2 O10 Ce 105.28(11) . . ?
C36 O11 C38 117.6(3) . . ?
C36 O11 Ce 117.3(2) . . ?
C38 O11 Ce 124.2(2) . . ?
O3 N1 O1 122.1(3) . . ?
O3 N1 O2 121.6(3) . . ?
O1 N1 O2 116.2(3) . . ?
C1 N2 Zn1 166.9(3) . . ?
C9 N3 C10 121.2(3) . . ?
C9 N3 Zn1 124.5(3) . . ?
C10 N3 Zn1 114.0(2) . . ?
C12 N4 C11 121.1(3) . . ?
C12 N4 Zn1 127.6(3) . . ?
C11 N4 Zn1 111.2(2) . . ?
C20 N5 Zn2 163.7(4) . . ?
C28 N6 C29 121.9(3) . . ?
C28 N6 Zn2 129.8(3) . . ?
C29 N6 Zn2 106.5(2) . . ?
C31 N7 C30 119.0(3) . . ?
C31 N7 Zn2 127.7(3) . . ?
C30 N7 Zn2 113.2(3) . . ?
N2 C1 S1 178.6(4) . . ?
C4 C3 O4 125.2(3) . . ?
C4 C3 C8 122.1(3) . . ?
O4 C3 C8 112.7(3) . . ?
C3 C4 C5 119.4(4) . . ?
C6 C5 C4 119.9(4) . . ?
C5 C6 C7 121.7(4) . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 C9 118.2(3) . . ?
C8 C7 C9 122.5(3) . . ?
O5 C8 C3 117.3(3) . . ?
O5 C8 C7 124.8(3) . . ?
C3 C8 C7 117.9(3) . . ?
N3 C9 C7 123.3(3) . . ?
N3 C10 C11 109.1(3) . . ?
N4 C11 C10 108.8(3) . . ?
N4 C12 C13 124.1(3) . . ?
C18 C13 C14 119.3(3) . . ?
C18 C13 C12 124.3(3) . . ?
C14 C13 C12 116.4(3) . . ?
C15 C14 C13 121.0(4) . . ?
C14 C15 C16 119.8(4) . . ?
C17 C16 C15 120.3(4) . . ?
C16 C17 O7 125.8(3) . . ?
C16 C17 C18 121.6(4) . . ?
O7 C17 C18 112.6(3) . . ?
O6 C18 C13 125.2(3) . . ?
O6 C18 C17 116.9(3) . . ?
C13 C18 C17 117.9(3) . . ?
N5 C20 S2 177.6(4) . . ?
C23 C22 O8 124.5(4) . . ?
C23 C22 C27 122.5(3) . . ?
O8 C22 C27 113.0(3) . . ?
C22 C23 C24 119.1(4) . . ?
C25 C24 C23 119.5(4) . . ?
C24 C25 C26 122.4(4) . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 C28 117.1(3) . . ?
C27 C26 C28 123.7(3) . . ?
O9 C27 C22 117.4(3) . . ?
O9 C27 C26 125.1(3) . . ?
C22 C27 C26 117.5(3) . . ?
N6 C28 C26 125.4(3) . . ?
N6 C29 C30 106.4(3) . . ?
N7 C30 C29 108.6(3) . . ?
N7 C31 C32 124.3(3) . . ?
C33 C32 C37 118.6(3) . . ?
C33 C32 C31 116.5(3) . . ?
C37 C32 C31 124.8(3) . . ?
C34 C33 C32 121.9(4) . . ?
C33 C34 C35 119.4(4) . . ?
C36 C35 C34 119.3(4) . . ?
C35 C36 O11 124.8(3) . . ?
C35 C36 C37 122.5(3) . . ?
O11 C36 C37 112.6(3) . . ?
O10 C37 C36 116.8(3) . . ?
O10 C37 C32 125.0(3) . . ?
C36 C37 C32 118.2(3) . . ?
N8 C39 C40 178.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         2.456
_refine_diff_density_min         -2.491
_refine_diff_density_rms         0.174
_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 1418302'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-09-23 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 Pr S2 Zn2'
_chemical_formula_weight         1143.56

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'
Pr Pr -0.2180 2.8214 '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                   12.0853(11)
_cell_length_b                   12.5724(14)
_cell_length_c                   16.3404(17)
_cell_angle_alpha                87.928(4)
_cell_angle_beta                 69.558(3)
_cell_angle_gamma                70.611(3)
_cell_volume                     2185.5(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          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.7194
_exptl_absorpt_correction_T_max  0.8915
_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'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27820
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0472
_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         2.08
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12452
_reflns_number_gt                11072
_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)+(0.0395P)²+1.8411P] 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         12452
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Pr Pr 0.898568(13) 0.588806(11) 0.254563(8) 0.01772(4) Uani 1 1 d . A 3
Zn1 Zn 1.10571(3) 0.29378(2) 0.18140(2) 0.01991(7) Uani 1 1 d . A .
Zn2 Zn 0.75521(3) 0.88508(2) 0.318859(19) 0.01973(7) Uani 1 1 d . . .
S1 S 1.07101(8) 0.09234(8) 0.43299(6) 0.03928(19) Uani 1 1 d . . .
S2 S 0.52340(8) 1.07244(7) 0.14386(5) 0.03305(16) Uani 1 1 d . A .
O1 O 0.67862(19) 0.70994(17) 0.24583(13) 0.0290(4) Uani 1 1 d . . .
O2 O 0.8131(2) 0.59752(18) 0.13265(13) 0.0303(4) Uani 1 1 d . . .
O3 O 0.6235(2) 0.6898(2) 0.13513(16) 0.0408(6) Uani 1 1 d . . .
O4 O 0.70345(19) 0.50267(18) 0.31997(14) 0.0300(4) Uani 1 1 d . . .
O5 O 0.92319(17) 0.39567(15) 0.21155(13) 0.0226(4) Uani 1 1 d . . .
O6 O 1.11018(17) 0.44568(15) 0.21165(12) 0.0208(4) Uani 1 1 d . . .
O7 O 1.08378(18) 0.62342(16) 0.29793(13) 0.0252(4) Uani 1 1 d . . .
O8 O 0.8588(2) 0.52962(17) 0.41343(12) 0.0298(5) Uani 1 1 d . . .
O9 O 0.77423(18) 0.73410(15) 0.37710(11) 0.0215(4) Uani 1 1 d . A .
O10 O 0.90570(17) 0.77895(15) 0.22413(12) 0.0208(4) Uani 1 1 d . A .
O11 O 1.05473(18) 0.62457(16) 0.10208(12) 0.0233(4) Uani 1 1 d . . .
N1 N 0.7023(2) 0.6671(2) 0.17023(16) 0.0250(5) Uani 1 1 d . A .
N2 N 1.1090(2) 0.1920(2) 0.27566(16) 0.0289(5) Uani 1 1 d . . .
N3 N 1.0786(2) 0.21366(19) 0.08435(15) 0.0228(4) Uani 1 1 d . . .
N4 N 1.2787(2) 0.25644(19) 0.08644(15) 0.0239(5) Uani 1 1 d . . .
N5 N 0.6366(2) 0.9573(2) 0.25845(18) 0.0313(5) Uani 1 1 d . A .
N6 N 0.6696(2) 0.96822(19) 0.44200(15) 0.0240(5) Uani 1 1 d . A .
N7 N 0.8535(2) 0.99675(19) 0.30799(15) 0.0239(5) Uani 1 1 d . A .
C1 C 1.0945(3) 0.1509(2) 0.34109(19) 0.0254(5) Uani 1 1 d . A .
C2 C 0.5833(3) 0.5631(3) 0.3842(3) 0.0484(10) Uani 1 1 d . A .
H1 H 0.5203 0.5867 0.3562 0.073 Uiso 1 1 calc R . .
H2 H 0.5873 0.6301 0.4103 0.073 Uiso 1 1 calc R . .
H3 H 0.5599 0.5138 0.4302 0.073 Uiso 1 1 calc R . .
C3 C 0.7136(3) 0.4060(2) 0.27610(18) 0.0241(5) Uani 1 1 d . A .
C4 C 0.6162(3) 0.3658(3) 0.2872(2) 0.0312(6) Uani 1 1 d . . .
H4 H 0.5348 0.4037 0.3288 0.037 Uiso 1 1 calc R A .
C5 C 0.6397(3) 0.2683(3) 0.2359(2) 0.0320(6) Uani 1 1 d . A .
H5 H 0.5737 0.2395 0.2431 0.038 Uiso 1 1 calc R . .
C6 C 0.7561(3) 0.2145(2) 0.1760(2) 0.0279(6) Uani 1 1 d . . .
H6 H 0.7698 0.1492 0.1411 0.033 Uiso 1 1 calc R A .
C7 C 0.8572(3) 0.2535(2) 0.16429(18) 0.0224(5) Uani 1 1 d . A .
C8 C 0.8359(3) 0.3506(2) 0.21603(17) 0.0216(5) Uani 1 1 d . A .
C9 C 0.9766(3) 0.1969(2) 0.09369(18) 0.0238(5) Uani 1 1 d . A .
H7 H 0.9783 0.1445 0.0524 0.029 Uiso 1 1 calc R . .
C10 C 1.1923(3) 0.1667(2) 0.00648(18) 0.0264(6) Uani 1 1 d . A .
H8 H 1.1886 0.2167 -0.0414 0.032 Uiso 1 1 calc R . .
H9 H 1.1979 0.0912 -0.0138 0.032 Uiso 1 1 calc R . .
C11 C 1.3079(3) 0.1564(2) 0.02884(19) 0.0279(6) Uani 1 1 d . A .
H10 H 1.3306 0.0869 0.0587 0.034 Uiso 1 1 calc R . .
H11 H 1.3801 0.1515 -0.0255 0.034 Uiso 1 1 calc R . .
C12 C 1.3550(3) 0.3095(2) 0.07500(18) 0.0253(5) Uani 1 1 d . A .
H12 H 1.4331 0.2815 0.0277 0.030 Uiso 1 1 calc R . .
C13 C 1.3320(2) 0.4100(2) 0.12879(18) 0.0236(5) Uani 1 1 d . . .
C14 C 1.4344(3) 0.4483(3) 0.1146(2) 0.0336(7) Uani 1 1 d . A .
H13 H 1.5136 0.4080 0.0714 0.040 Uiso 1 1 calc R . .
C15 C 1.4212(3) 0.5425(3) 0.1620(2) 0.0397(8) Uani 1 1 d . . .
H14 H 1.4911 0.5668 0.1514 0.048 Uiso 1 1 calc R A .
C16 C 1.3058(3) 0.6026(3) 0.2256(2) 0.0321(6) Uani 1 1 d . A .
H15 H 1.2971 0.6670 0.2592 0.039 Uiso 1 1 calc R . .
C17 C 1.2049(3) 0.5682(2) 0.23923(18) 0.0232(5) Uani 1 1 d . A .
C18 C 1.2144(2) 0.4715(2) 0.19303(17) 0.0209(5) Uani 1 1 d . A .
C19 C 1.0666(3) 0.7183(2) 0.3541(2) 0.0281(6) Uani 1 1 d . A .
H16 H 1.1253 0.6945 0.3856 0.042 Uiso 1 1 calc R . .
H17 H 0.9802 0.7450 0.3965 0.042 Uiso 1 1 calc R . .
H18 H 1.0826 0.7796 0.3185 0.042 Uiso 1 1 calc R . .
C20 C 0.5918(3) 1.0043(2) 0.20959(18) 0.0234(5) Uani 1 1 d . . .
C21 C 0.8985(5) 0.4122(3) 0.4319(2) 0.0549(12) Uani 1 1 d . A .
H19 H 0.9525 0.4014 0.4665 0.082 Uiso 1 1 calc R . .
H20 H 0.9453 0.3638 0.3766 0.082 Uiso 1 1 calc R . .
H21 H 0.8245 0.3918 0.4649 0.082 Uiso 1 1 calc R . .
C22 C 0.7894(3) 0.6090(2) 0.48546(17) 0.0242(5) Uani 1 1 d . A .
C23 C 0.7641(3) 0.5840(3) 0.57173(18) 0.0310(6) Uani 1 1 d . . .
H22 H 0.7921 0.5078 0.5854 0.037 Uiso 1 1 calc R A .
C24 C 0.6971(3) 0.6721(3) 0.63849(18) 0.0321(7) Uani 1 1 d . A .
H23 H 0.6767 0.6559 0.6981 0.039 Uiso 1 1 calc R . .
C25 C 0.6609(3) 0.7815(3) 0.61807(17) 0.0278(6) Uani 1 1 d . . .
H24 H 0.6186 0.8409 0.6641 0.033 Uiso 1 1 calc R A .
C26 C 0.6844(2) 0.8089(2) 0.53055(17) 0.0230(5) Uani 1 1 d . A .
C27 C 0.7477(2) 0.7206(2) 0.46236(16) 0.0199(5) Uani 1 1 d . . .
C28 C 0.6534(3) 0.9285(2) 0.51655(18) 0.0257(6) Uani 1 1 d . . .
H25 H 0.6185 0.9811 0.5668 0.031 Uiso 1 1 calc R A .
C29 C 0.6589(3) 1.0868(2) 0.4322(2) 0.0290(6) Uani 1 1 d . . .
H26 H 0.6259 1.1293 0.4905 0.035 Uiso 1 1 calc R A .
H27 H 0.6011 1.1222 0.4006 0.035 Uiso 1 1 calc R . .
C30 C 0.7911(3) 1.0881(2) 0.3799(2) 0.0296(6) Uani 1 1 d . A .
H28 H 0.7859 1.1621 0.3556 0.036 Uiso 1 1 calc R . .
H29 H 0.8404 1.0769 0.4187 0.036 Uiso 1 1 calc R . .
C31 C 0.9579(3) 0.9909(2) 0.24900(18) 0.0244(5) Uani 1 1 d . . .
H30 H 0.9898 1.0498 0.2514 0.029 Uiso 1 1 calc R A .
C32 C 1.0322(3) 0.9009(2) 0.17798(18) 0.0224(5) Uani 1 1 d . A .
C33 C 1.1440(3) 0.9111(3) 0.1168(2) 0.0284(6) Uani 1 1 d . . .
H31 H 1.1646 0.9763 0.1227 0.034 Uiso 1 1 calc R A .
C34 C 1.2236(3) 0.8296(3) 0.0493(2) 0.0319(6) Uani 1 1 d . A .
H32 H 1.2970 0.8396 0.0084 0.038 Uiso 1 1 calc R . .
C35 C 1.1964(3) 0.7315(3) 0.04063(18) 0.0274(6) Uani 1 1 d . . .
H33 H 1.2509 0.6745 -0.0059 0.033 Uiso 1 1 calc R A .
C36 C 1.0893(2) 0.7188(2) 0.10065(17) 0.0207(5) Uani 1 1 d . A .
C37 C 1.0041(2) 0.8024(2) 0.16995(16) 0.0195(5) Uani 1 1 d . . .
C38 C 1.1183(3) 0.5448(2) 0.02552(17) 0.0263(6) Uani 1 1 d . A .
H34 H 1.1072 0.5833 -0.0257 0.040 Uiso 1 1 calc R . .
H35 H 1.0831 0.4836 0.0340 0.040 Uiso 1 1 calc R . .
H36 H 1.2081 0.5131 0.0162 0.040 Uiso 1 1 calc R . .
N8 N 0.3105(5) 0.7649(5) 0.4081(4) 0.0907(17) Uani 1 1 d . . .
C39 C 0.3288(6) 0.8208(4) 0.3477(4) 0.0683(14) Uani 1 1 d . . .
C40 C 0.3529(4) 0.8811(4) 0.2741(3) 0.0686(14) Uani 1 1 d . . .
H37 H 0.4396 0.8444 0.2341 0.103 Uiso 1 1 calc R . .
H38 H 0.3411 0.9588 0.2923 0.103 Uiso 1 1 calc R . .
H39 H 0.2950 0.8826 0.2441 0.103 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
Pr O9 2.4381(18) . ?
Pr O5 2.4446(18) . ?
Pr O10 2.4475(18) . ?
Pr O6 2.4603(18) . ?
Pr O2 2.529(2) . ?
Pr O8 2.5981(19) . ?
Pr O1 2.639(2) . ?
Pr O11 2.6776(19) . ?
Pr O7 2.7347(19) . ?
Pr O4 2.780(2) . ?
Pr Zn2 3.5646(5) . ?
Zn1 N2 1.969(2) . ?
Zn1 O6 2.0124(18) . ?
Zn1 N4 2.033(2) . ?
Zn1 O5 2.0396(19) . ?
Zn1 N3 2.082(2) . ?
Zn2 N5 1.978(2) . ?
Zn2 O10 2.0139(18) . ?
Zn2 N6 2.047(2) . ?
Zn2 O9 2.0722(19) . ?
Zn2 N7 2.087(2) . ?
S1 C1 1.624(3) . ?
S2 C20 1.630(3) . ?
O1 N1 1.264(3) . ?
O2 N1 1.273(3) . ?
O3 N1 1.228(3) . ?
O4 C3 1.382(3) . ?
O4 C2 1.432(4) . ?
O5 C8 1.333(3) . ?
O6 C18 1.334(3) . ?
O7 C17 1.392(3) . ?
O7 C19 1.446(3) . ?
O8 C22 1.387(3) . ?
O8 C21 1.449(4) . ?
O9 C27 1.334(3) . ?
O10 C37 1.328(3) . ?
O11 C36 1.378(3) . ?
O11 C38 1.438(3) . ?
N2 C1 1.153(4) . ?
N3 C9 1.275(4) . ?
N3 C10 1.467(3) . ?
N4 C12 1.268(4) . ?
N4 C11 1.467(3) . ?
N5 C20 1.155(4) . ?
N6 C28 1.275(4) . ?
N6 C29 1.461(4) . ?
N7 C31 1.273(4) . ?
N7 C30 1.473(3) . ?
C3 C4 1.382(4) . ?
C3 C8 1.409(4) . ?
C4 C5 1.401(4) . ?
C5 C6 1.360(4) . ?
C6 C7 1.414(4) . ?
C7 C8 1.409(4) . ?
C7 C9 1.460(4) . ?
C10 C11 1.528(4) . ?
C12 C13 1.458(4) . ?
C13 C14 1.415(4) . ?
C13 C18 1.417(4) . ?
C14 C15 1.373(5) . ?
C15 C16 1.393(5) . ?
C16 C17 1.370(4) . ?
C17 C18 1.406(4) . ?
C22 C23 1.382(4) . ?
C22 C27 1.411(4) . ?
C23 C24 1.396(4) . ?
C24 C25 1.366(4) . ?
C25 C26 1.411(4) . ?
C26 C27 1.411(3) . ?
C26 C28 1.454(4) . ?
C29 C30 1.532(4) . ?
C31 C32 1.457(4) . ?
C32 C37 1.411(4) . ?
C32 C33 1.415(4) . ?
C33 C34 1.370(4) . ?
C34 C35 1.402(4) . ?
C35 C36 1.379(4) . ?
C36 C37 1.415(3) . ?
N8 C39 1.190(7) . ?
C39 C40 1.394(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
O9 Pr O5 139.67(6) . . ?
O9 Pr O10 64.57(6) . . ?
O5 Pr O10 153.46(6) . . ?
O9 Pr O6 133.19(6) . . ?
O5 Pr O6 62.36(6) . . ?
O10 Pr O6 111.92(6) . . ?
O9 Pr O2 116.16(6) . . ?
O5 Pr O2 72.21(7) . . ?
O10 Pr O2 87.30(7) . . ?
O6 Pr O2 110.03(6) . . ?
O9 Pr O8 61.12(6) . . ?
O5 Pr O8 87.01(7) . . ?
O10 Pr O8 119.32(6) . . ?
O6 Pr O8 87.92(6) . . ?
O2 Pr O8 140.34(7) . . ?
O9 Pr O1 67.76(6) . . ?
O5 Pr O1 103.29(6) . . ?
O10 Pr O1 73.51(6) . . ?
O6 Pr O1 159.01(6) . . ?
O2 Pr O1 49.12(6) . . ?
O8 Pr O1 107.41(7) . . ?
O9 Pr O11 123.34(6) . . ?
O5 Pr O11 96.76(6) . . ?
O10 Pr O11 59.15(6) . . ?
O6 Pr O11 67.87(6) . . ?
O2 Pr O11 68.14(6) . . ?
O8 Pr O11 149.74(7) . . ?
O1 Pr O11 100.93(6) . . ?
O9 Pr O7 79.09(6) . . ?
O5 Pr O7 118.59(6) . . ?
O10 Pr O7 69.39(6) . . ?
O6 Pr O7 58.61(6) . . ?
O2 Pr O7 143.87(7) . . ?
O8 Pr O7 75.74(7) . . ?
O1 Pr O7 138.11(6) . . ?
O11 Pr O7 76.15(6) . . ?
O9 Pr O4 84.94(6) . . ?
O5 Pr O4 58.07(6) . . ?
O10 Pr O4 133.37(6) . . ?
O6 Pr O4 114.65(6) . . ?
O2 Pr O4 75.07(7) . . ?
O8 Pr O4 65.28(7) . . ?
O1 Pr O4 62.22(7) . . ?
O11 Pr O4 140.69(6) . . ?
O7 Pr O4 140.87(6) . . ?
O9 Pr Zn2 34.31(4) . . ?
O5 Pr Zn2 159.96(4) . . ?
O10 Pr Zn2 32.96(4) . . ?
O6 Pr Zn2 137.57(4) . . ?
O2 Pr Zn2 94.28(5) . . ?
O8 Pr Zn2 94.98(4) . . ?
O1 Pr Zn2 57.07(4) . . ?
O11 Pr Zn2 91.54(4) . . ?
O7 Pr Zn2 81.09(4) . . ?
O4 Pr Zn2 104.78(4) . . ?
N2 Zn1 O6 113.15(9) . . ?
N2 Zn1 N4 111.24(10) . . ?
O6 Zn1 N4 90.24(8) . . ?
N2 Zn1 O5 106.58(9) . . ?
O6 Zn1 O5 77.61(7) . . ?
N4 Zn1 O5 142.05(9) . . ?
N2 Zn1 N3 107.35(10) . . ?
O6 Zn1 N3 139.06(8) . . ?
N4 Zn1 N3 80.45(9) . . ?
O5 Zn1 N3 85.62(8) . . ?
N5 Zn2 O10 103.99(10) . . ?
N5 Zn2 N6 104.07(10) . . ?
O10 Zn2 N6 151.39(9) . . ?
N5 Zn2 O9 127.18(10) . . ?
O10 Zn2 O9 79.36(7) . . ?
N6 Zn2 O9 88.11(8) . . ?
N5 Zn2 N7 103.14(10) . . ?
O10 Zn2 N7 89.21(8) . . ?
N6 Zn2 N7 79.13(9) . . ?
O9 Zn2 N7 129.68(8) . . ?
N5 Zn2 Pr 110.83(7) . . ?
O10 Zn2 Pr 41.39(5) . . ?
N6 Zn2 Pr 129.41(7) . . ?
O9 Zn2 Pr 41.55(5) . . ?
N7 Zn2 Pr 124.56(6) . . ?
N1 O1 Pr 94.84(15) . . ?
N1 O2 Pr 99.94(15) . . ?
C3 O4 C2 116.9(2) . . ?
C3 O4 Pr 117.71(16) . . ?
C2 O4 Pr 124.16(19) . . ?
C8 O5 Zn1 119.97(16) . . ?
C8 O5 Pr 129.62(16) . . ?
Zn1 O5 Pr 109.83(8) . . ?
C18 O6 Zn1 124.94(16) . . ?
C18 O6 Pr 123.35(16) . . ?
Zn1 O6 Pr 110.18(8) . . ?
C17 O7 C19 116.9(2) . . ?
C17 O7 Pr 114.37(15) . . ?
C19 O7 Pr 125.08(16) . . ?
C22 O8 C21 116.4(2) . . ?
C22 O8 Pr 121.22(16) . . ?
C21 O8 Pr 122.17(17) . . ?
C27 O9 Zn2 127.11(16) . . ?
C27 O9 Pr 127.40(16) . . ?
Zn2 O9 Pr 104.14(7) . . ?
C37 O10 Zn2 127.06(16) . . ?
C37 O10 Pr 125.45(15) . . ?
Zn2 O10 Pr 105.66(8) . . ?
C36 O11 C38 117.5(2) . . ?
C36 O11 Pr 117.40(15) . . ?
C38 O11 Pr 124.47(16) . . ?
O3 N1 O1 122.4(3) . . ?
O3 N1 O2 121.7(3) . . ?
O1 N1 O2 115.9(2) . . ?
C1 N2 Zn1 166.8(2) . . ?
C9 N3 C10 122.0(2) . . ?
C9 N3 Zn1 123.93(19) . . ?
C10 N3 Zn1 113.77(17) . . ?
C12 N4 C11 122.0(2) . . ?
C12 N4 Zn1 127.0(2) . . ?
C11 N4 Zn1 111.00(18) . . ?
C20 N5 Zn2 163.8(3) . . ?
C28 N6 C29 121.2(2) . . ?
C28 N6 Zn2 129.68(19) . . ?
C29 N6 Zn2 107.18(18) . . ?
C31 N7 C30 120.1(2) . . ?
C31 N7 Zn2 126.97(19) . . ?
C30 N7 Zn2 112.89(18) . . ?
N2 C1 S1 178.6(3) . . ?
O4 C3 C4 125.2(3) . . ?
O4 C3 C8 112.8(2) . . ?
C4 C3 C8 122.0(3) . . ?
C3 C4 C5 118.8(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 C7 121.5(3) . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 C9 122.8(2) . . ?
C6 C7 C9 118.2(2) . . ?
O5 C8 C7 124.7(2) . . ?
O5 C8 C3 117.0(2) . . ?
C7 C8 C3 118.3(2) . . ?
N3 C9 C7 123.7(2) . . ?
N3 C10 C11 109.6(2) . . ?
N4 C11 C10 108.6(2) . . ?
N4 C12 C13 125.1(3) . . ?
C14 C13 C18 118.6(3) . . ?
C14 C13 C12 117.2(3) . . ?
C18 C13 C12 124.2(2) . . ?
C15 C14 C13 121.1(3) . . ?
C14 C15 C16 120.3(3) . . ?
C17 C16 C15 119.4(3) . . ?
C16 C17 O7 125.1(3) . . ?
C16 C17 C18 122.2(3) . . ?
O7 C17 C18 112.7(2) . . ?
O6 C18 C17 117.2(2) . . ?
O6 C18 C13 124.6(2) . . ?
C17 C18 C13 118.2(2) . . ?
N5 C20 S2 177.7(3) . . ?
C23 C22 O8 124.5(3) . . ?
C23 C22 C27 122.3(3) . . ?
O8 C22 C27 113.2(2) . . ?
C22 C23 C24 119.1(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 C26 121.8(3) . . ?
C25 C26 C27 118.9(3) . . ?
C25 C26 C28 116.7(2) . . ?
C27 C26 C28 124.0(2) . . ?
O9 C27 C22 117.0(2) . . ?
O9 C27 C26 125.2(2) . . ?
C22 C27 C26 117.8(2) . . ?
N6 C28 C26 125.1(2) . . ?
N6 C29 C30 106.8(2) . . ?
N7 C30 C29 109.2(2) . . ?
N7 C31 C32 125.2(3) . . ?
C37 C32 C33 118.6(3) . . ?
C37 C32 C31 124.3(2) . . ?
C33 C32 C31 117.0(3) . . ?
C34 C33 C32 122.1(3) . . ?
C33 C34 C35 119.8(3) . . ?
C36 C35 C34 119.1(3) . . ?
O11 C36 C35 124.9(2) . . ?
O11 C36 C37 112.7(2) . . ?
C35 C36 C37 122.4(3) . . ?
O10 C37 C32 125.5(2) . . ?
O10 C37 C36 116.4(2) . . ?
C32 C37 C36 118.1(2) . . ?
N8 C39 C40 177.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.763
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.116
_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 1418303'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-09-23 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 Nd O11 S2 Zn2'
_chemical_formula_weight         1146.89

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'
Nd Nd -0.1943 3.0179 '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                   12.0855(19)
_cell_length_b                   12.552(2)
_cell_length_c                   16.340(3)
_cell_angle_alpha                87.999(6)
_cell_angle_beta                 69.453(5)
_cell_angle_gamma                70.683(5)
_cell_volume                     2181.0(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          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1150
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_T_max  0.8882
_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'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27956
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0609
_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         1.73
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12449
_reflns_number_gt                10737
_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)+(0.0327P)²+2.2015P] 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         12449
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
Nd Nd 0.898914(16) 0.589316(14) 0.254855(11) 0.01750(5) Uani 1 1 d . A 3
Zn1 Zn 1.10537(4) 0.29455(3) 0.18167(2) 0.01972(8) Uani 1 1 d . A .
Zn2 Zn 0.75463(4) 0.88489(3) 0.31877(3) 0.02006(8) Uani 1 1 d . . .
S1 S 1.07198(10) 0.09032(10) 0.43194(7) 0.0376(2) Uani 1 1 d . . .
S2 S 0.52340(10) 1.07297(8) 0.14363(7) 0.0330(2) Uani 1 1 d . A .
O1 O 0.6797(2) 0.7104(2) 0.24599(17) 0.0283(5) Uani 1 1 d . . .
O2 O 0.8156(2) 0.5966(2) 0.13319(16) 0.0289(5) Uani 1 1 d . . .
O3 O 0.6263(3) 0.6888(3) 0.13498(19) 0.0380(7) Uani 1 1 d . . .
O4 O 0.7031(2) 0.5041(2) 0.32064(17) 0.0296(6) Uani 1 1 d . . .
O5 O 0.9226(2) 0.39669(19) 0.21250(16) 0.0235(5) Uani 1 1 d . . .
O6 O 1.1092(2) 0.44720(19) 0.21240(15) 0.0206(5) Uani 1 1 d . . .
O7 O 1.0819(2) 0.62522(19) 0.29897(16) 0.0247(5) Uani 1 1 d . . .
O8 O 0.8605(2) 0.5284(2) 0.41233(16) 0.0291(6) Uani 1 1 d . . .
O9 O 0.7747(2) 0.73317(19) 0.37676(14) 0.0216(5) Uani 1 1 d . A .
O10 O 0.9058(2) 0.77864(18) 0.22387(15) 0.0200(5) Uani 1 1 d . A .
O11 O 1.0549(2) 0.62397(19) 0.10246(15) 0.0242(5) Uani 1 1 d . . .
N1 N 0.7046(3) 0.6660(2) 0.1705(2) 0.0251(6) Uani 1 1 d . A .
N2 N 1.1097(3) 0.1915(2) 0.2750(2) 0.0280(6) Uani 1 1 d . . .
N3 N 1.0781(3) 0.2147(2) 0.08472(18) 0.0230(6) Uani 1 1 d . . .
N4 N 1.2786(3) 0.2580(2) 0.08671(19) 0.0228(6) Uani 1 1 d . . .
N5 N 0.6355(3) 0.9582(3) 0.2587(2) 0.0319(7) Uani 1 1 d . A .
N6 N 0.6696(3) 0.9676(2) 0.44227(19) 0.0237(6) Uani 1 1 d . A .
N7 N 0.8526(3) 0.9967(2) 0.3075(2) 0.0247(6) Uani 1 1 d . A .
C1 C 1.0954(3) 0.1493(3) 0.3410(2) 0.0234(7) Uani 1 1 d . A .
C2 C 0.5823(4) 0.5656(4) 0.3847(3) 0.0451(11) Uani 1 1 d . A .
H1 H 0.5202 0.5909 0.3561 0.068 Uiso 1 1 calc R . .
H2 H 0.5871 0.6317 0.4116 0.068 Uiso 1 1 calc R . .
H3 H 0.5572 0.5163 0.4301 0.068 Uiso 1 1 calc R . .
C3 C 0.7128(3) 0.4072(3) 0.2767(2) 0.0242(7) Uani 1 1 d . A .
C4 C 0.6157(3) 0.3674(3) 0.2870(3) 0.0289(8) Uani 1 1 d . . .
H4 H 0.5340 0.4060 0.3283 0.035 Uiso 1 1 calc R A .
C5 C 0.6385(4) 0.2699(3) 0.2363(3) 0.0320(8) Uani 1 1 d . A .
H5 H 0.5723 0.2412 0.2439 0.038 Uiso 1 1 calc R . .
C6 C 0.7549(4) 0.2156(3) 0.1761(2) 0.0275(7) Uani 1 1 d . . .
H6 H 0.7685 0.1502 0.1412 0.033 Uiso 1 1 calc R A .
C7 C 0.8568(3) 0.2550(3) 0.1644(2) 0.0220(6) Uani 1 1 d . A .
C8 C 0.8357(3) 0.3516(3) 0.2168(2) 0.0213(6) Uani 1 1 d . A .
C9 C 0.9764(3) 0.1982(3) 0.0936(2) 0.0235(7) Uani 1 1 d . A .
H7 H 0.9782 0.1461 0.0519 0.028 Uiso 1 1 calc R . .
C10 C 1.1918(3) 0.1677(3) 0.0063(2) 0.0267(7) Uani 1 1 d . A .
H8 H 1.1879 0.2179 -0.0415 0.032 Uiso 1 1 calc R . .
H9 H 1.1974 0.0921 -0.0141 0.032 Uiso 1 1 calc R . .
C11 C 1.3083(3) 0.1576(3) 0.0285(2) 0.0263(7) Uani 1 1 d . A .
H10 H 1.3314 0.0879 0.0580 0.032 Uiso 1 1 calc R . .
H11 H 1.3803 0.1531 -0.0260 0.032 Uiso 1 1 calc R . .
C12 C 1.3549(3) 0.3109(3) 0.0751(2) 0.0244(7) Uani 1 1 d . A .
H12 H 1.4332 0.2831 0.0277 0.029 Uiso 1 1 calc R . .
C13 C 1.3310(3) 0.4119(3) 0.1294(2) 0.0243(7) Uani 1 1 d . . .
C14 C 1.4328(3) 0.4507(3) 0.1157(3) 0.0321(8) Uani 1 1 d . A .
H13 H 1.5122 0.4105 0.0725 0.038 Uiso 1 1 calc R . .
C15 C 1.4199(4) 0.5448(4) 0.1632(3) 0.0367(9) Uani 1 1 d . . .
H14 H 1.4902 0.5686 0.1531 0.044 Uiso 1 1 calc R A .
C16 C 1.3046(4) 0.6054(3) 0.2259(3) 0.0318(8) Uani 1 1 d . A .
H15 H 1.2955 0.6707 0.2587 0.038 Uiso 1 1 calc R . .
C17 C 1.2031(3) 0.5701(3) 0.2403(2) 0.0221(6) Uani 1 1 d . A .
C18 C 1.2134(3) 0.4730(3) 0.1938(2) 0.0206(6) Uani 1 1 d . A .
C19 C 1.0656(4) 0.7198(3) 0.3545(3) 0.0285(8) Uani 1 1 d . A .
H16 H 1.1240 0.6958 0.3861 0.043 Uiso 1 1 calc R . .
H17 H 0.9791 0.7474 0.3968 0.043 Uiso 1 1 calc R . .
H18 H 1.0825 0.7807 0.3185 0.043 Uiso 1 1 calc R . .
C20 C 0.5912(3) 1.0050(3) 0.2095(2) 0.0234(7) Uani 1 1 d . . .
C21 C 0.8996(5) 0.4106(3) 0.4301(3) 0.0535(14) Uani 1 1 d . A .
H19 H 0.9524 0.3994 0.4656 0.080 Uiso 1 1 calc R . .
H20 H 0.9475 0.3626 0.3745 0.080 Uiso 1 1 calc R . .
H21 H 0.8253 0.3900 0.4621 0.080 Uiso 1 1 calc R . .
C22 C 0.7914(3) 0.6075(3) 0.4848(2) 0.0232(7) Uani 1 1 d . A .
C23 C 0.7662(4) 0.5826(3) 0.5709(2) 0.0311(8) Uani 1 1 d . . .
H22 H 0.7940 0.5063 0.5843 0.037 Uiso 1 1 calc R A .
C24 C 0.6995(4) 0.6702(3) 0.6379(2) 0.0338(9) Uani 1 1 d . A .
H23 H 0.6797 0.6537 0.6975 0.041 Uiso 1 1 calc R . .
C25 C 0.6623(3) 0.7803(3) 0.6180(2) 0.0281(8) Uani 1 1 d . . .
H24 H 0.6201 0.8396 0.6642 0.034 Uiso 1 1 calc R A .
C26 C 0.6851(3) 0.8079(3) 0.5305(2) 0.0229(7) Uani 1 1 d . A .
C27 C 0.7488(3) 0.7196(3) 0.4620(2) 0.0208(6) Uani 1 1 d . . .
C28 C 0.6540(3) 0.9276(3) 0.5168(2) 0.0254(7) Uani 1 1 d . . .
H25 H 0.6192 0.9802 0.5672 0.030 Uiso 1 1 calc R A .
C29 C 0.6581(3) 1.0872(3) 0.4325(2) 0.0276(7) Uani 1 1 d . . .
H26 H 0.6252 1.1298 0.4908 0.033 Uiso 1 1 calc R A .
H27 H 0.5998 1.1223 0.4013 0.033 Uiso 1 1 calc R . .
C30 C 0.7893(3) 1.0894(3) 0.3797(3) 0.0292(8) Uani 1 1 d . A .
H28 H 0.7833 1.1635 0.3552 0.035 Uiso 1 1 calc R . .
H29 H 0.8387 1.0792 0.4184 0.035 Uiso 1 1 calc R . .
C31 C 0.9574(3) 0.9910(3) 0.2487(2) 0.0235(7) Uani 1 1 d . . .
H30 H 0.9891 1.0502 0.2514 0.028 Uiso 1 1 calc R A .
C32 C 1.0324(3) 0.9011(3) 0.1780(2) 0.0232(7) Uani 1 1 d . A .
C33 C 1.1443(3) 0.9112(3) 0.1164(3) 0.0285(8) Uani 1 1 d . . .
H31 H 1.1651 0.9765 0.1224 0.034 Uiso 1 1 calc R A .
C34 C 1.2232(3) 0.8300(3) 0.0490(2) 0.0309(8) Uani 1 1 d . A .
H32 H 1.2959 0.8407 0.0075 0.037 Uiso 1 1 calc R . .
C35 C 1.1972(3) 0.7309(3) 0.0407(2) 0.0275(7) Uani 1 1 d . . .
H33 H 1.2527 0.6732 -0.0052 0.033 Uiso 1 1 calc R A .
C36 C 1.0897(3) 0.7189(3) 0.1006(2) 0.0207(6) Uani 1 1 d . A .
C37 C 1.0040(3) 0.8022(3) 0.1698(2) 0.0191(6) Uani 1 1 d . . .
C38 C 1.1175(3) 0.5441(3) 0.0259(2) 0.0257(7) Uani 1 1 d . A .
H34 H 1.1069 0.5828 -0.0254 0.039 Uiso 1 1 calc R . .
H35 H 1.0812 0.4835 0.0344 0.039 Uiso 1 1 calc R . .
H36 H 1.2073 0.5114 0.0164 0.039 Uiso 1 1 calc R . .
N8 N 0.3101(5) 0.7668(5) 0.4072(5) 0.090(2) Uani 1 1 d . . .
C39 C 0.3282(7) 0.8220(5) 0.3478(5) 0.0675(18) Uani 1 1 d . . .
C40 C 0.3534(5) 0.8811(4) 0.2737(4) 0.0640(16) Uani 1 1 d . . .
H37 H 0.4366 0.8388 0.2309 0.096 Uiso 1 1 calc R . .
H38 H 0.3518 0.9559 0.2904 0.096 Uiso 1 1 calc R . .
H39 H 0.2896 0.8901 0.2475 0.096 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
Nd O9 2.417(2) . ?
Nd O10 2.435(2) . ?
Nd O5 2.434(2) . ?
Nd O6 2.444(2) . ?
Nd O2 2.511(2) . ?
Nd O8 2.585(2) . ?
Nd O1 2.634(3) . ?
Nd O11 2.668(2) . ?
Nd O7 2.723(2) . ?
Nd O4 2.777(2) . ?
Nd N1 3.004(3) . ?
Nd Zn2 3.5506(8) . ?
Zn1 N2 1.969(3) . ?
Zn1 O6 2.017(2) . ?
Zn1 N4 2.034(3) . ?
Zn1 O5 2.041(2) . ?
Zn1 N3 2.078(3) . ?
Zn2 N5 1.985(3) . ?
Zn2 O10 2.016(2) . ?
Zn2 N6 2.047(3) . ?
Zn2 O9 2.077(2) . ?
Zn2 N7 2.082(3) . ?
S1 C1 1.614(4) . ?
S2 C20 1.628(4) . ?
O1 N1 1.264(4) . ?
O2 N1 1.273(4) . ?
O3 N1 1.228(4) . ?
O4 C3 1.384(4) . ?
O4 C2 1.435(4) . ?
O5 C8 1.329(4) . ?
O6 C18 1.334(4) . ?
O7 C17 1.390(4) . ?
O7 C19 1.438(4) . ?
O8 C22 1.388(4) . ?
O8 C21 1.448(4) . ?
O9 C27 1.334(4) . ?
O10 C37 1.325(4) . ?
O11 C36 1.385(4) . ?
O11 C38 1.437(4) . ?
N2 C1 1.167(4) . ?
N3 C9 1.271(4) . ?
N3 C10 1.469(4) . ?
N4 C12 1.265(4) . ?
N4 C11 1.472(4) . ?
N5 C20 1.156(5) . ?
N6 C28 1.276(5) . ?
N6 C29 1.470(4) . ?
N7 C31 1.274(4) . ?
N7 C30 1.485(4) . ?
C3 C4 1.378(5) . ?
C3 C8 1.411(5) . ?
C4 C5 1.396(5) . ?
C5 C6 1.361(5) . ?
C6 C7 1.425(5) . ?
C7 C8 1.407(5) . ?
C7 C9 1.463(5) . ?
C10 C11 1.538(5) . ?
C12 C13 1.461(5) . ?
C13 C14 1.412(5) . ?
C13 C18 1.415(5) . ?
C14 C15 1.371(6) . ?
C15 C16 1.386(6) . ?
C16 C17 1.380(5) . ?
C17 C18 1.405(5) . ?
C22 C23 1.378(5) . ?
C22 C27 1.415(5) . ?
C23 C24 1.392(5) . ?
C24 C25 1.371(5) . ?
C25 C26 1.411(5) . ?
C26 C27 1.411(4) . ?
C26 C28 1.453(5) . ?
C29 C30 1.525(5) . ?
C31 C32 1.453(5) . ?
C32 C37 1.414(4) . ?
C32 C33 1.417(5) . ?
C33 C34 1.364(5) . ?
C34 C35 1.401(5) . ?
C35 C36 1.377(5) . ?
C36 C37 1.409(4) . ?
N8 C39 1.173(8) . ?
C39 C40 1.392(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
O9 Nd O10 65.02(8) . . ?
O9 Nd O5 139.14(8) . . ?
O10 Nd O5 153.38(8) . . ?
O9 Nd O6 133.16(8) . . ?
O10 Nd O6 111.96(7) . . ?
O5 Nd O6 62.64(8) . . ?
O9 Nd O2 116.48(8) . . ?
O10 Nd O2 87.14(8) . . ?
O5 Nd O2 71.99(8) . . ?
O6 Nd O2 109.79(8) . . ?
O9 Nd O8 61.58(8) . . ?
O10 Nd O8 120.15(8) . . ?
O5 Nd O8 86.28(8) . . ?
O6 Nd O8 87.31(8) . . ?
O2 Nd O8 140.40(9) . . ?
O9 Nd O1 67.70(8) . . ?
O10 Nd O1 73.24(8) . . ?
O5 Nd O1 103.21(8) . . ?
O6 Nd O1 159.11(8) . . ?
O2 Nd O1 49.44(8) . . ?
O8 Nd O1 107.93(8) . . ?
O9 Nd O11 123.86(7) . . ?
O10 Nd O11 59.22(7) . . ?
O5 Nd O11 96.75(8) . . ?
O6 Nd O11 67.82(7) . . ?
O2 Nd O11 67.80(8) . . ?
O8 Nd O11 149.58(8) . . ?
O1 Nd O11 100.84(8) . . ?
O9 Nd O7 78.87(8) . . ?
O10 Nd O7 69.49(7) . . ?
O5 Nd O7 119.04(7) . . ?
O6 Nd O7 58.88(7) . . ?
O2 Nd O7 143.94(8) . . ?
O8 Nd O7 75.57(8) . . ?
O1 Nd O7 137.73(7) . . ?
O11 Nd O7 76.57(8) . . ?
O9 Nd O4 84.41(8) . . ?
O10 Nd O4 133.03(7) . . ?
O5 Nd O4 58.09(8) . . ?
O6 Nd O4 114.95(7) . . ?
O2 Nd O4 75.20(8) . . ?
O8 Nd O4 65.20(8) . . ?
O1 Nd O4 62.12(8) . . ?
O11 Nd O4 140.60(8) . . ?
O7 Nd O4 140.71(8) . . ?
O9 Nd N1 92.35(8) . . ?
O10 Nd N1 80.44(8) . . ?
O5 Nd N1 86.49(8) . . ?
O6 Nd N1 134.32(8) . . ?
O2 Nd N1 24.68(8) . . ?
O8 Nd N1 125.58(8) . . ?
O1 Nd N1 24.82(8) . . ?
O11 Nd N1 84.84(8) . . ?
O7 Nd N1 149.66(7) . . ?
O4 Nd N1 65.41(8) . . ?
O9 Nd Zn2 34.55(5) . . ?
O10 Nd Zn2 33.19(5) . . ?
O5 Nd Zn2 159.48(6) . . ?
O6 Nd Zn2 137.77(5) . . ?
O2 Nd Zn2 94.35(6) . . ?
O8 Nd Zn2 95.69(5) . . ?
O1 Nd Zn2 56.72(5) . . ?
O11 Nd Zn2 91.83(5) . . ?
O7 Nd Zn2 81.06(5) . . ?
O4 Nd Zn2 104.27(5) . . ?
N1 Nd Zn2 75.73(6) . . ?
N2 Zn1 O6 113.52(11) . . ?
N2 Zn1 N4 110.92(12) . . ?
O6 Zn1 N4 90.15(10) . . ?
N2 Zn1 O5 106.85(11) . . ?
O6 Zn1 O5 77.34(9) . . ?
N4 Zn1 O5 142.11(11) . . ?
N2 Zn1 N3 107.05(12) . . ?
O6 Zn1 N3 138.99(10) . . ?
N4 Zn1 N3 80.74(11) . . ?
O5 Zn1 N3 85.70(10) . . ?
N5 Zn2 O10 104.40(12) . . ?
N5 Zn2 N6 104.12(13) . . ?
O10 Zn2 N6 150.90(11) . . ?
N5 Zn2 O9 127.66(12) . . ?
O10 Zn2 O9 79.12(9) . . ?
N6 Zn2 O9 88.02(10) . . ?
N5 Zn2 N7 102.72(12) . . ?
O10 Zn2 N7 88.99(10) . . ?
N6 Zn2 N7 79.24(12) . . ?
O9 Zn2 N7 129.62(11) . . ?
N5 Zn2 Nd 111.48(9) . . ?
O10 Zn2 Nd 41.38(6) . . ?
N6 Zn2 Nd 129.04(8) . . ?
O9 Zn2 Nd 41.30(6) . . ?
N7 Zn2 Nd 124.32(8) . . ?
N1 O1 Nd 94.22(19) . . ?
N1 O2 Nd 99.90(19) . . ?
C3 O4 C2 116.9(3) . . ?
C3 O4 Nd 117.62(19) . . ?
C2 O4 Nd 124.1(2) . . ?
C8 O5 Zn1 119.9(2) . . ?
C8 O5 Nd 129.9(2) . . ?
Zn1 O5 Nd 109.75(10) . . ?
C18 O6 Zn1 124.7(2) . . ?
C18 O6 Nd 123.45(19) . . ?
Zn1 O6 Nd 110.26(9) . . ?
C17 O7 C19 116.4(3) . . ?
C17 O7 Nd 114.04(18) . . ?
C19 O7 Nd 125.8(2) . . ?
C22 O8 C21 116.5(3) . . ?
C22 O8 Nd 120.95(19) . . ?
C21 O8 Nd 122.4(2) . . ?
C27 O9 Zn2 127.0(2) . . ?
C27 O9 Nd 127.4(2) . . ?
Zn2 O9 Nd 104.15(9) . . ?
C37 O10 Zn2 127.1(2) . . ?
C37 O10 Nd 125.56(19) . . ?
Zn2 O10 Nd 105.44(9) . . ?
C36 O11 C38 117.7(3) . . ?
C36 O11 Nd 117.36(19) . . ?
C38 O11 Nd 124.45(19) . . ?
O3 N1 O1 122.0(3) . . ?
O3 N1 O2 121.8(3) . . ?
O1 N1 O2 116.2(3) . . ?
O3 N1 Nd 175.1(2) . . ?
O1 N1 Nd 60.97(16) . . ?
O2 N1 Nd 55.42(16) . . ?
C1 N2 Zn1 166.6(3) . . ?
C9 N3 C10 121.6(3) . . ?
C9 N3 Zn1 124.2(2) . . ?
C10 N3 Zn1 113.9(2) . . ?
C12 N4 C11 121.7(3) . . ?
C12 N4 Zn1 127.5(2) . . ?
C11 N4 Zn1 110.9(2) . . ?
C20 N5 Zn2 163.6(3) . . ?
C28 N6 C29 121.3(3) . . ?
C28 N6 Zn2 129.8(2) . . ?
C29 N6 Zn2 107.0(2) . . ?
C31 N7 C30 119.8(3) . . ?
C31 N7 Zn2 127.4(2) . . ?
C30 N7 Zn2 112.9(2) . . ?
N2 C1 S1 178.2(3) . . ?
C4 C3 O4 125.5(3) . . ?
C4 C3 C8 122.0(3) . . ?
O4 C3 C8 112.5(3) . . ?
C3 C4 C5 119.4(3) . . ?
C6 C5 C4 120.4(3) . . ?
C5 C6 C7 121.2(3) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 C9 122.8(3) . . ?
C6 C7 C9 118.1(3) . . ?
O5 C8 C7 124.8(3) . . ?
O5 C8 C3 117.1(3) . . ?
C7 C8 C3 118.1(3) . . ?
N3 C9 C7 123.6(3) . . ?
N3 C10 C11 109.5(3) . . ?
N4 C11 C10 108.5(3) . . ?
N4 C12 C13 124.6(3) . . ?
C14 C13 C18 118.4(3) . . ?
C14 C13 C12 117.2(3) . . ?
C18 C13 C12 124.4(3) . . ?
C15 C14 C13 121.7(4) . . ?
C14 C15 C16 120.1(3) . . ?
C17 C16 C15 119.6(4) . . ?
C16 C17 O7 125.2(3) . . ?
C16 C17 C18 121.8(3) . . ?
O7 C17 C18 112.9(3) . . ?
O6 C18 C17 116.8(3) . . ?
O6 C18 C13 124.7(3) . . ?
C17 C18 C13 118.5(3) . . ?
N5 C20 S2 177.7(3) . . ?
C23 C22 O8 124.9(3) . . ?
C23 C22 C27 122.1(3) . . ?
O8 C22 C27 113.0(3) . . ?
C22 C23 C24 119.4(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 C26 121.7(3) . . ?
C25 C26 C27 118.9(3) . . ?
C25 C26 C28 116.6(3) . . ?
C27 C26 C28 124.0(3) . . ?
O9 C27 C26 125.3(3) . . ?
O9 C27 C22 116.9(3) . . ?
C26 C27 C22 117.8(3) . . ?
N6 C28 C26 125.1(3) . . ?
N6 C29 C30 106.9(3) . . ?
N7 C30 C29 109.1(3) . . ?
N7 C31 C32 125.1(3) . . ?
C37 C32 C33 118.5(3) . . ?
C37 C32 C31 124.2(3) . . ?
C33 C32 C31 117.3(3) . . ?
C34 C33 C32 122.0(3) . . ?
C33 C34 C35 120.1(3) . . ?
C36 C35 C34 118.7(3) . . ?
C35 C36 O11 124.8(3) . . ?
C35 C36 C37 122.9(3) . . ?
O11 C36 C37 112.2(3) . . ?
O10 C37 C36 116.7(3) . . ?
O10 C37 C32 125.5(3) . . ?
C36 C37 C32 117.8(3) . . ?
N8 C39 C40 176.3(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         1.487
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.129
_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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1418304'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-09-23 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 Sm Zn2'
_chemical_formula_weight         1153.00

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'
Sm Sm -0.1638 3.4418 '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(12)
_cell_length_b                   12.5205(15)
_cell_length_c                   16.3338(18)
_cell_angle_alpha                88.163(5)
_cell_angle_beta                 69.476(4)
_cell_angle_gamma                70.607(3)
_cell_volume                     2173.5(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          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1154
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.7815
_exptl_absorpt_correction_T_max  0.9034
_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'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26989
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_min       -16
_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         1.34
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12394
_reflns_number_gt                10946
_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)+(0.0451P)²+1.1257P] 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         12394
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_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
Sm Sm 0.899858(12) 0.590278(10) 0.255700(8) 0.01822(4) Uani 1 1 d . A 3
Zn1 Zn 1.10438(3) 0.29589(2) 0.18289(2) 0.02036(7) Uani 1 1 d . A .
Zn2 Zn 0.75441(3) 0.88500(2) 0.31817(2) 0.02000(7) Uani 1 1 d . . .
S1 S 1.07222(9) 0.08814(8) 0.43082(6) 0.03801(19) Uani 1 1 d . . .
S2 S 0.52497(8) 1.07453(7) 0.14295(5) 0.03334(17) Uani 1 1 d . A .
O1 O 0.6821(2) 0.71045(18) 0.24687(14) 0.0290(4) Uani 1 1 d . . .
O2 O 0.8191(2) 0.59638(19) 0.13466(14) 0.0303(5) Uani 1 1 d . . .
O3 O 0.6300(2) 0.6880(2) 0.13555(16) 0.0395(5) Uani 1 1 d . . .
O4 O 0.7018(2) 0.50733(18) 0.32307(15) 0.0319(5) Uani 1 1 d . . .
O5 O 0.92165(18) 0.39915(16) 0.21494(14) 0.0242(4) Uani 1 1 d . . .
O6 O 1.10732(18) 0.44897(15) 0.21459(13) 0.0209(4) Uani 1 1 d . . .
O7 O 1.08008(19) 0.62756(16) 0.30069(14) 0.0256(4) Uani 1 1 d . . .
O8 O 0.8641(2) 0.52797(17) 0.41093(13) 0.0299(5) Uani 1 1 d . . .
O9 O 0.77616(19) 0.73307(16) 0.37618(12) 0.0219(4) Uani 1 1 d . A .
O10 O 0.90548(18) 0.77751(15) 0.22379(12) 0.0208(4) Uani 1 1 d . A .
O11 O 1.05611(19) 0.62129(16) 0.10298(13) 0.0238(4) Uani 1 1 d . . .
N1 N 0.7077(2) 0.6657(2) 0.17133(16) 0.0243(5) Uani 1 1 d . A .
N2 N 1.1095(3) 0.1908(2) 0.27503(17) 0.0292(5) Uani 1 1 d . . .
N3 N 1.0763(2) 0.2170(2) 0.08583(16) 0.0242(5) Uani 1 1 d . . .
N4 N 1.2774(2) 0.2589(2) 0.08742(16) 0.0246(5) Uani 1 1 d . . .
N5 N 0.6359(3) 0.9585(2) 0.25821(18) 0.0312(5) Uani 1 1 d . A .
N6 N 0.6689(2) 0.9682(2) 0.44208(16) 0.0248(5) Uani 1 1 d . A .
N7 N 0.8515(2) 0.99774(19) 0.30757(16) 0.0236(5) Uani 1 1 d . A .
C1 C 1.0961(3) 0.1483(2) 0.3395(2) 0.0249(5) Uani 1 1 d . A .
C2 C 0.5811(4) 0.5700(3) 0.3858(3) 0.0478(10) Uani 1 1 d . A .
H1 H 0.5196 0.5938 0.3567 0.072 Uiso 1 1 calc R . .
H2 H 0.5854 0.6374 0.4118 0.072 Uiso 1 1 calc R . .
H3 H 0.5555 0.5220 0.4321 0.072 Uiso 1 1 calc R . .
C3 C 0.7117(3) 0.4108(2) 0.2787(2) 0.0259(6) Uani 1 1 d . A .
C4 C 0.6140(3) 0.3711(3) 0.2891(2) 0.0320(6) Uani 1 1 d . . .
H4 H 0.5323 0.4097 0.3307 0.038 Uiso 1 1 calc R A .
C5 C 0.6369(3) 0.2732(3) 0.2376(2) 0.0333(7) Uani 1 1 d . A .
H5 H 0.5708 0.2446 0.2447 0.040 Uiso 1 1 calc R . .
C6 C 0.7542(3) 0.2187(3) 0.1772(2) 0.0282(6) Uani 1 1 d . . .
H6 H 0.7680 0.1532 0.1421 0.034 Uiso 1 1 calc R A .
C7 C 0.8554(3) 0.2578(2) 0.16575(19) 0.0244(5) Uani 1 1 d . A .
C8 C 0.8339(3) 0.3549(2) 0.21867(19) 0.0232(5) Uani 1 1 d . A .
C9 C 0.9751(3) 0.2004(2) 0.09481(19) 0.0245(5) Uani 1 1 d . A .
H7 H 0.9770 0.1479 0.0532 0.029 Uiso 1 1 calc R . .
C10 C 1.1905(3) 0.1693(3) 0.00714(19) 0.0276(6) Uani 1 1 d . A .
H8 H 1.1869 0.2196 -0.0406 0.033 Uiso 1 1 calc R . .
H9 H 1.1960 0.0935 -0.0134 0.033 Uiso 1 1 calc R . .
C11 C 1.3062(3) 0.1587(2) 0.0297(2) 0.0287(6) Uani 1 1 d . A .
H10 H 1.3286 0.0890 0.0595 0.034 Uiso 1 1 calc R . .
H11 H 1.3787 0.1533 -0.0247 0.034 Uiso 1 1 calc R . .
C12 C 1.3541(3) 0.3124(2) 0.07607(19) 0.0250(5) Uani 1 1 d . A .
H12 H 1.4322 0.2849 0.0284 0.030 Uiso 1 1 calc R . .
C13 C 1.3299(3) 0.4131(2) 0.13136(19) 0.0245(5) Uani 1 1 d . . .
C14 C 1.4315(3) 0.4520(3) 0.1170(2) 0.0333(7) Uani 1 1 d . A .
H13 H 1.5106 0.4120 0.0732 0.040 Uiso 1 1 calc R . .
C15 C 1.4193(3) 0.5459(3) 0.1647(2) 0.0387(8) Uani 1 1 d . . .
H14 H 1.4897 0.5694 0.1547 0.046 Uiso 1 1 calc R A .
C16 C 1.3029(3) 0.6071(3) 0.2282(2) 0.0318(6) Uani 1 1 d . A .
H15 H 1.2938 0.6723 0.2615 0.038 Uiso 1 1 calc R . .
C17 C 1.2013(3) 0.5722(2) 0.24210(19) 0.0242(5) Uani 1 1 d . A .
C18 C 1.2119(3) 0.4743(2) 0.19530(18) 0.0219(5) Uani 1 1 d . A .
C19 C 1.0629(3) 0.7233(2) 0.3563(2) 0.0300(6) Uani 1 1 d . A .
H16 H 1.1192 0.6993 0.3895 0.045 Uiso 1 1 calc R . .
H17 H 0.9755 0.7526 0.3972 0.045 Uiso 1 1 calc R . .
H18 H 1.0823 0.7832 0.3200 0.045 Uiso 1 1 calc R . .
C20 C 0.5921(3) 1.0057(2) 0.20891(19) 0.0241(5) Uani 1 1 d . . .
C21 C 0.9020(5) 0.4111(3) 0.4293(2) 0.0530(12) Uani 1 1 d . A .
H19 H 0.9573 0.3994 0.4630 0.079 Uiso 1 1 calc R . .
H20 H 0.9470 0.3619 0.3739 0.079 Uiso 1 1 calc R . .
H21 H 0.8274 0.3922 0.4634 0.079 Uiso 1 1 calc R . .
C22 C 0.7940(3) 0.6073(2) 0.48343(18) 0.0242(5) Uani 1 1 d . A .
C23 C 0.7683(3) 0.5823(3) 0.56937(19) 0.0316(6) Uani 1 1 d . . .
H22 H 0.7960 0.5057 0.5826 0.038 Uiso 1 1 calc R A .
C24 C 0.7014(3) 0.6704(3) 0.6368(2) 0.0341(7) Uani 1 1 d . A .
H23 H 0.6823 0.6540 0.6963 0.041 Uiso 1 1 calc R . .
C25 C 0.6631(3) 0.7809(3) 0.61700(19) 0.0280(6) Uani 1 1 d . . .
H24 H 0.6197 0.8404 0.6634 0.034 Uiso 1 1 calc R A .
C26 C 0.6864(3) 0.8081(2) 0.53004(18) 0.0228(5) Uani 1 1 d . A .
C27 C 0.7503(2) 0.7198(2) 0.46116(17) 0.0207(5) Uani 1 1 d . . .
C28 C 0.6537(3) 0.9287(2) 0.51626(19) 0.0254(5) Uani 1 1 d . . .
H25 H 0.6184 0.9818 0.5667 0.030 Uiso 1 1 calc R A .
C29 C 0.6574(3) 1.0882(2) 0.4322(2) 0.0289(6) Uani 1 1 d . . .
H26 H 0.6241 1.1314 0.4905 0.035 Uiso 1 1 calc R A .
H27 H 0.5995 1.1232 0.4007 0.035 Uiso 1 1 calc R . .
C30 C 0.7887(3) 1.0896(2) 0.3798(2) 0.0303(6) Uani 1 1 d . A .
H28 H 0.7830 1.1640 0.3557 0.036 Uiso 1 1 calc R . .
H29 H 0.8380 1.0787 0.4185 0.036 Uiso 1 1 calc R . .
C31 C 0.9567(3) 0.9918(2) 0.2481(2) 0.0255(6) Uani 1 1 d . . .
H30 H 0.9881 1.0515 0.2502 0.031 Uiso 1 1 calc R A .
C32 C 1.0315(3) 0.9008(2) 0.17749(19) 0.0233(5) Uani 1 1 d . A .
C33 C 1.1427(3) 0.9114(3) 0.1159(2) 0.0288(6) Uani 1 1 d . . .
H31 H 1.1623 0.9777 0.1212 0.035 Uiso 1 1 calc R A .
C34 C 1.2234(3) 0.8284(3) 0.0484(2) 0.0332(7) Uani 1 1 d . A .
H32 H 1.2966 0.8385 0.0073 0.040 Uiso 1 1 calc R . .
C35 C 1.1975(3) 0.7290(3) 0.04033(19) 0.0273(6) Uani 1 1 d . . .
H33 H 1.2529 0.6711 -0.0059 0.033 Uiso 1 1 calc R A .
C36 C 1.0901(3) 0.7167(2) 0.10066(18) 0.0219(5) Uani 1 1 d . A .
C37 C 1.0043(2) 0.8009(2) 0.16956(17) 0.0198(5) Uani 1 1 d . . .
C38 C 1.1185(3) 0.5416(2) 0.02601(18) 0.0273(6) Uani 1 1 d . A .
H34 H 1.1046 0.5801 -0.0245 0.041 Uiso 1 1 calc R . .
H35 H 1.0846 0.4793 0.0352 0.041 Uiso 1 1 calc R . .
H36 H 1.2089 0.5109 0.0149 0.041 Uiso 1 1 calc R . .
N8 N 0.3097(5) 0.7704(5) 0.4072(5) 0.101(2) Uani 1 1 d . . .
C39 C 0.3293(6) 0.8251(4) 0.3456(4) 0.0725(17) Uani 1 1 d . . .
C40 C 0.3558(5) 0.8807(4) 0.2706(4) 0.0693(15) Uani 1 1 d . . .
H37 H 0.4423 0.8407 0.2310 0.104 Uiso 1 1 calc R . .
H38 H 0.3467 0.9588 0.2865 0.104 Uiso 1 1 calc R . .
H39 H 0.2974 0.8821 0.2412 0.104 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
Sm O9 2.3857(19) . ?
Sm O10 2.4030(18) . ?
Sm O5 2.4083(19) . ?
Sm O6 2.4120(19) . ?
Sm O2 2.482(2) . ?
Sm O8 2.560(2) . ?
Sm O1 2.614(2) . ?
Sm O11 2.6573(19) . ?
Sm O7 2.706(2) . ?
Sm O4 2.784(2) . ?
Sm N1 2.982(2) . ?
Sm Zn2 3.5247(5) . ?
Zn1 N2 1.971(3) . ?
Zn1 O6 2.0161(18) . ?
Zn1 N4 2.034(2) . ?
Zn1 O5 2.040(2) . ?
Zn1 N3 2.075(2) . ?
Zn2 N5 1.977(3) . ?
Zn2 O10 2.0121(19) . ?
Zn2 N6 2.050(2) . ?
Zn2 O9 2.0766(19) . ?
Zn2 N7 2.084(2) . ?
S1 C1 1.627(3) . ?
S2 C20 1.628(3) . ?
O1 N1 1.262(3) . ?
O2 N1 1.272(3) . ?
O3 N1 1.226(3) . ?
O4 C3 1.379(3) . ?
O4 C2 1.427(4) . ?
O5 C8 1.333(3) . ?
O6 C18 1.333(3) . ?
O7 C17 1.389(4) . ?
O7 C19 1.441(3) . ?
O8 C22 1.386(3) . ?
O8 C21 1.437(4) . ?
O9 C27 1.329(3) . ?
O10 C37 1.331(3) . ?
O11 C36 1.382(3) . ?
O11 C38 1.436(3) . ?
N2 C1 1.149(4) . ?
N3 C9 1.266(4) . ?
N3 C10 1.473(4) . ?
N4 C12 1.275(4) . ?
N4 C11 1.462(4) . ?
N5 C20 1.156(4) . ?
N6 C28 1.270(4) . ?
N6 C29 1.472(4) . ?
N7 C31 1.281(4) . ?
N7 C30 1.473(4) . ?
C3 C4 1.383(4) . ?
C3 C8 1.405(4) . ?
C4 C5 1.402(5) . ?
C5 C6 1.367(5) . ?
C6 C7 1.415(4) . ?
C7 C8 1.412(4) . ?
C7 C9 1.463(4) . ?
C10 C11 1.531(4) . ?
C12 C13 1.461(4) . ?
C13 C14 1.410(4) . ?
C13 C18 1.412(4) . ?
C14 C15 1.368(5) . ?
C15 C16 1.398(5) . ?
C16 C17 1.380(4) . ?
C17 C18 1.411(4) . ?
C22 C23 1.377(4) . ?
C22 C27 1.415(4) . ?
C23 C24 1.395(4) . ?
C24 C25 1.373(4) . ?
C25 C26 1.402(4) . ?
C26 C27 1.409(4) . ?
C26 C28 1.460(4) . ?
C29 C30 1.522(4) . ?
C31 C32 1.454(4) . ?
C32 C33 1.413(4) . ?
C32 C37 1.416(4) . ?
C33 C34 1.375(5) . ?
C34 C35 1.400(4) . ?
C35 C36 1.381(4) . ?
C36 C37 1.409(4) . ?
N8 C39 1.198(9) . ?
C39 C40 1.380(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
O9 Sm O10 65.49(6) . . ?
O9 Sm O5 138.40(7) . . ?
O10 Sm O5 153.25(7) . . ?
O9 Sm O6 133.14(7) . . ?
O10 Sm O6 112.42(6) . . ?
O5 Sm O6 63.01(6) . . ?
O9 Sm O2 116.67(7) . . ?
O10 Sm O2 86.48(7) . . ?
O5 Sm O2 71.93(7) . . ?
O6 Sm O2 109.67(7) . . ?
O9 Sm O8 62.28(6) . . ?
O10 Sm O8 121.25(7) . . ?
O5 Sm O8 85.37(7) . . ?
O6 Sm O8 86.27(7) . . ?
O2 Sm O8 140.76(8) . . ?
O9 Sm O1 67.59(7) . . ?
O10 Sm O1 72.87(7) . . ?
O5 Sm O1 102.80(7) . . ?
O6 Sm O1 159.26(7) . . ?
O2 Sm O1 49.75(7) . . ?
O8 Sm O1 108.54(7) . . ?
O9 Sm O11 124.80(6) . . ?
O10 Sm O11 59.73(6) . . ?
O5 Sm O11 96.51(6) . . ?
O6 Sm O11 67.69(6) . . ?
O2 Sm O11 67.22(7) . . ?
O8 Sm O11 149.12(7) . . ?
O1 Sm O11 101.11(7) . . ?
O9 Sm O7 78.61(7) . . ?
O10 Sm O7 69.92(6) . . ?
O5 Sm O7 119.71(6) . . ?
O6 Sm O7 59.29(6) . . ?
O2 Sm O7 143.92(7) . . ?
O8 Sm O7 75.19(7) . . ?
O1 Sm O7 137.45(6) . . ?
O11 Sm O7 77.23(6) . . ?
O9 Sm O4 83.50(6) . . ?
O10 Sm O4 132.20(7) . . ?
O5 Sm O4 58.22(6) . . ?
O6 Sm O4 115.32(6) . . ?
O2 Sm O4 75.68(7) . . ?
O8 Sm O4 65.13(7) . . ?
O1 Sm O4 61.66(7) . . ?
O11 Sm O4 140.52(7) . . ?
O7 Sm O4 140.31(7) . . ?
O9 Sm N1 92.41(7) . . ?
O10 Sm N1 79.88(6) . . ?
O5 Sm N1 86.20(7) . . ?
O6 Sm N1 134.32(7) . . ?
O2 Sm N1 24.82(7) . . ?
O8 Sm N1 126.17(7) . . ?
O1 Sm N1 24.99(6) . . ?
O11 Sm N1 84.67(6) . . ?
O7 Sm N1 149.59(6) . . ?
O4 Sm N1 65.41(7) . . ?
O9 Sm Zn2 34.84(4) . . ?
O10 Sm Zn2 33.36(5) . . ?
O5 Sm Zn2 158.65(5) . . ?
O6 Sm Zn2 138.25(4) . . ?
O2 Sm Zn2 94.08(5) . . ?
O8 Sm Zn2 96.68(5) . . ?
O1 Sm Zn2 56.34(5) . . ?
O11 Sm Zn2 92.54(4) . . ?
O7 Sm Zn2 81.14(4) . . ?
O4 Sm Zn2 103.35(5) . . ?
N1 Sm Zn2 75.40(5) . . ?
N2 Zn1 O6 113.99(9) . . ?
N2 Zn1 N4 110.70(10) . . ?
O6 Zn1 N4 90.55(9) . . ?
N2 Zn1 O5 106.96(10) . . ?
O6 Zn1 O5 76.79(8) . . ?
N4 Zn1 O5 142.21(9) . . ?
N2 Zn1 N3 106.69(10) . . ?
O6 Zn1 N3 138.83(9) . . ?
N4 Zn1 N3 80.68(10) . . ?
O5 Zn1 N3 85.88(9) . . ?
N5 Zn2 O10 104.59(10) . . ?
N5 Zn2 N6 104.13(11) . . ?
O10 Zn2 N6 150.78(9) . . ?
N5 Zn2 O9 128.37(10) . . ?
O10 Zn2 O9 78.60(7) . . ?
N6 Zn2 O9 87.84(9) . . ?
N5 Zn2 N7 102.49(10) . . ?
O10 Zn2 N7 89.53(9) . . ?
N6 Zn2 N7 79.08(10) . . ?
O9 Zn2 N7 129.14(9) . . ?
N5 Zn2 Sm 112.15(8) . . ?
O10 Zn2 Sm 41.04(5) . . ?
N6 Zn2 Sm 128.59(7) . . ?
O9 Zn2 Sm 41.02(5) . . ?
N7 Zn2 Sm 124.26(7) . . ?
N1 O1 Sm 94.01(16) . . ?
N1 O2 Sm 100.15(16) . . ?
C3 O4 C2 117.1(2) . . ?
C3 O4 Sm 116.73(17) . . ?
C2 O4 Sm 124.54(19) . . ?
C8 O5 Zn1 120.02(17) . . ?
C8 O5 Sm 129.90(17) . . ?
Zn1 O5 Sm 109.75(8) . . ?
C18 O6 Zn1 124.17(17) . . ?
C18 O6 Sm 123.54(16) . . ?
Zn1 O6 Sm 110.44(8) . . ?
C17 O7 C19 116.5(2) . . ?
C17 O7 Sm 113.64(16) . . ?
C19 O7 Sm 125.97(17) . . ?
C22 O8 C21 115.9(2) . . ?
C22 O8 Sm 120.28(16) . . ?
C21 O8 Sm 123.49(19) . . ?
C27 O9 Zn2 127.11(17) . . ?
C27 O9 Sm 127.37(16) . . ?
Zn2 O9 Sm 104.14(7) . . ?
C37 O10 Zn2 126.91(16) . . ?
C37 O10 Sm 125.43(16) . . ?
Zn2 O10 Sm 105.60(8) . . ?
C36 O11 C38 117.3(2) . . ?
C36 O11 Sm 116.82(15) . . ?
C38 O11 Sm 125.50(16) . . ?
O3 N1 O1 122.0(3) . . ?
O3 N1 O2 122.2(3) . . ?
O1 N1 O2 115.8(2) . . ?
O3 N1 Sm 175.1(2) . . ?
O1 N1 Sm 61.00(14) . . ?
O2 N1 Sm 55.03(13) . . ?
C1 N2 Zn1 166.5(2) . . ?
C9 N3 C10 121.6(3) . . ?
C9 N3 Zn1 124.3(2) . . ?
C10 N3 Zn1 113.74(19) . . ?
C12 N4 C11 122.2(3) . . ?
C12 N4 Zn1 127.1(2) . . ?
C11 N4 Zn1 110.68(19) . . ?
C20 N5 Zn2 163.4(3) . . ?
C28 N6 C29 121.3(3) . . ?
C28 N6 Zn2 130.0(2) . . ?
C29 N6 Zn2 106.75(18) . . ?
C31 N7 C30 120.1(2) . . ?
C31 N7 Zn2 126.9(2) . . ?
C30 N7 Zn2 112.99(18) . . ?
N2 C1 S1 178.0(3) . . ?
O4 C3 C4 125.3(3) . . ?
O4 C3 C8 112.8(2) . . ?
C4 C3 C8 121.9(3) . . ?
C3 C4 C5 119.2(3) . . ?
C6 C5 C4 120.2(3) . . ?
C5 C6 C7 121.5(3) . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 C9 123.0(3) . . ?
C6 C7 C9 118.0(3) . . ?
O5 C8 C3 117.1(2) . . ?
O5 C8 C7 124.5(3) . . ?
C3 C8 C7 118.4(3) . . ?
N3 C9 C7 123.6(3) . . ?
N3 C10 C11 109.3(2) . . ?
N4 C11 C10 108.7(2) . . ?
N4 C12 C13 124.5(3) . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 C12 116.8(3) . . ?
C18 C13 C12 124.2(3) . . ?
C15 C14 C13 121.7(3) . . ?
C14 C15 C16 119.8(3) . . ?
C17 C16 C15 119.6(3) . . ?
C16 C17 O7 125.3(3) . . ?
C16 C17 C18 121.9(3) . . ?
O7 C17 C18 112.9(2) . . ?
O6 C18 C17 116.4(3) . . ?
O6 C18 C13 125.5(3) . . ?
C17 C18 C13 118.1(3) . . ?
N5 C20 S2 177.6(3) . . ?
C23 C22 O8 124.7(3) . . ?
C23 C22 C27 122.0(3) . . ?
O8 C22 C27 113.3(2) . . ?
C22 C23 C24 119.4(3) . . ?
C25 C24 C23 119.9(3) . . ?
C24 C25 C26 121.6(3) . . ?
C25 C26 C27 119.3(3) . . ?
C25 C26 C28 116.8(3) . . ?
C27 C26 C28 123.6(2) . . ?
O9 C27 C26 125.6(2) . . ?
O9 C27 C22 116.6(2) . . ?
C26 C27 C22 117.7(2) . . ?
N6 C28 C26 125.0(3) . . ?
N6 C29 C30 106.7(2) . . ?
N7 C30 C29 109.2(2) . . ?
N7 C31 C32 125.0(3) . . ?
C33 C32 C37 118.5(3) . . ?
C33 C32 C31 116.8(3) . . ?
C37 C32 C31 124.6(3) . . ?
C34 C33 C32 121.9(3) . . ?
C33 C34 C35 120.0(3) . . ?
C36 C35 C34 118.9(3) . . ?
C35 C36 O11 125.0(3) . . ?
C35 C36 C37 122.6(3) . . ?
O11 C36 C37 112.3(2) . . ?
O10 C37 C36 116.5(2) . . ?
O10 C37 C32 125.3(2) . . ?
C36 C37 C32 118.1(2) . . ?
N8 C39 C40 175.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         2.064
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.125
_exptl_crystal_preparation       'Magnetic properties'
