# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1048623'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 N8 Nd2 O32 S Zn4'
_chemical_formula_weight         1474.52

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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   25.245(3)
_cell_length_b                   9.6639(10)
_cell_length_c                   20.026(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.9300(10)
_cell_angle_gamma                90.00
_cell_volume                     3800.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4811
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.02

_exptl_crystal_description       block
_exptl_crystal_colour            'light red'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_absorpt_coefficient_mu    5.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3858
_exptl_absorpt_correction_T_max  0.5907
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9478
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3449
_reflns_number_gt                3113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0417P)²+17.6220P] 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         3449
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0791
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Nd1 Nd 1.013811(12) 0.60165(2) 0.418603(15) 0.01393(10) Uani 1 1 d . . .
Zn1 Zn 0.78399(3) 0.52463(6) 0.18067(3) 0.01676(14) Uani 1 1 d . . .
Zn2 Zn 1.13756(3) 0.03045(6) 0.43986(4) 0.02012(15) Uani 1 1 d . . .
C6 C 1.1081(2) 0.3075(5) 0.4679(3) 0.0185(10) Uani 1 1 d . . .
C7 C 1.1437(2) 0.3247(5) 0.4312(3) 0.0175(10) Uani 1 1 d . . .
O5 O 1.09897(19) 0.1832(4) 0.4791(2) 0.0282(8) Uani 1 1 d . . .
N3 N 1.1697(2) 0.2086(4) 0.4226(2) 0.0185(9) Uani 1 1 d . . .
C8 C 1.1981(2) 0.2513(5) 0.3886(3) 0.0196(10) Uani 1 1 d . . .
H8 H 1.2198 0.1924 0.3758 0.024 Uiso 1 1 calc R . .
O6 O 1.08987(19) 0.4096(4) 0.4875(2) 0.0257(8) Uani 1 1 d . . .
O9 O 1.04782(19) -0.0186(4) 0.3234(2) 0.0320(9) Uani 1 1 d . . .
O10 O 1.0365(2) 0.1595(4) 0.2301(3) 0.0378(10) Uani 1 1 d . . .
S1 S 1.0000 0.07579(18) 0.2500 0.0248(4) Uani 1 2 d S . .
C10 C 1.1372(2) 0.5835(5) 0.3849(3) 0.0198(10) Uani 1 1 d . . .
C9 C 1.1573(2) 0.4366(5) 0.4014(3) 0.0170(10) Uani 1 1 d . . .
N4 N 1.1923(2) 0.3889(4) 0.3744(3) 0.0185(9) Uani 1 1 d . . .
O7 O 1.0971(2) 0.6314(4) 0.3953(3) 0.0326(9) Uani 1 1 d . . .
O8 O 1.16095(19) 0.6539(4) 0.3557(2) 0.0251(8) Uani 1 1 d . . .
C4 C 0.8286(2) 0.3492(5) 0.3292(3) 0.0148(9) Uani 1 1 d . . .
C5 C 0.8880(2) 0.4354(5) 0.3605(3) 0.0143(9) Uani 1 1 d . . .
O4 O 0.88137(16) 0.5288(3) 0.3113(2) 0.0183(7) Uani 1 1 d . . .
N2 N 0.77101(19) 0.3710(4) 0.2449(2) 0.0175(8) Uani 1 1 d . . .
O3 O 0.94570(16) 0.4167(3) 0.4336(2) 0.0180(7) Uani 1 1 d . . .
C3 C 0.7261(2) 0.2765(5) 0.2304(3) 0.0198(10) Uani 1 1 d . . .
H3 H 0.6826 0.2677 0.1782 0.024 Uiso 1 1 calc R . .
N1 N 0.74999(19) 0.1956(4) 0.2984(2) 0.0185(8) Uani 1 1 d . . .
C2 C 0.8149(2) 0.2402(5) 0.3616(3) 0.0153(9) Uani 1 1 d . . .
C1 C 0.8540(2) 0.1661(5) 0.4446(3) 0.0156(9) Uani 1 1 d . . .
O1 O 0.82187(17) 0.0671(3) 0.4480(2) 0.0219(8) Uani 1 1 d . . .
O2 O 0.91362(16) 0.1976(4) 0.5058(2) 0.0219(7) Uani 1 1 d . . .
O1W O 0.9781(2) 0.4347(4) 0.2989(2) 0.0318(9) Uani 1 1 d . . .
O2W O 0.96079(19) 0.7580(4) 0.2962(2) 0.0313(9) Uani 1 1 d . . .
O3W O 0.94952(18) 0.7812(4) 0.4306(2) 0.0278(8) Uani 1 1 d . . .
O4W O 1.1961(2) -0.0898(4) 0.4207(3) 0.0455(11) Uani 1 1 d . . .
O5W O 0.9448(3) 0.0568(5) 0.3894(4) 0.0610(14) Uani 1 1 d . . .
O6W O 0.8253(7) 0.0157(11) 0.2260(8) 0.168(4) Uani 1 1 d . . .


_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
Nd1 O6 2.389(3) . ?
Nd1 O2W 2.442(3) . ?
Nd1 O2 2.434(3) 5_766 ?
Nd1 O7 2.440(3) . ?
Nd1 O3 2.457(3) 5_766 ?
Nd1 O3W 2.489(3) . ?
Nd1 O1W 2.538(4) . ?
Nd1 O3 2.625(3) . ?
Nd1 O4 2.695(3) . ?
Zn1 N1 2.023(4) 4_655 ?
Zn1 N4 2.031(4) 2_755 ?
Zn1 N2 2.120(4) . ?
Zn1 O4 2.192(3) . ?
Zn1 O8 2.300(3) 2_755 ?
Zn1 O1 2.301(3) 4_655 ?
Zn2 O1 2.021(3) 5_756 ?
Zn2 N3 2.023(4) . ?
Zn2 O9 2.039(4) . ?
Zn2 O4W 2.096(4) . ?
Zn2 O5 2.170(4) . ?
C6 O6 1.252(6) . ?
C6 O5 1.269(6) . ?
C6 C7 1.485(6) . ?
C7 N3 1.365(6) . ?
C7 C9 1.379(7) . ?
N3 C8 1.328(6) . ?
C8 N4 1.348(6) . ?
C8 H8 0.9300 . ?
O9 S1 1.490(4) . ?
O10 S1 1.457(4) . ?
S1 O10 1.457(4) 2_755 ?
S1 O9 1.490(4) 2_755 ?
C10 O7 1.244(6) . ?
C10 O8 1.267(6) . ?
C10 C9 1.474(7) . ?
C9 N4 1.373(6) . ?
N4 Zn1 2.031(4) 2_755 ?
O8 Zn1 2.300(3) 2_755 ?
C4 C2 1.390(6) . ?
C4 N2 1.387(6) . ?
C4 C5 1.468(6) . ?
C5 O3 1.272(6) . ?
C5 O4 1.268(6) . ?
N2 C3 1.337(6) . ?
O3 Nd1 2.457(3) 5_766 ?
C3 N1 1.341(6) . ?
C3 H3 0.9300 . ?
N1 C2 1.366(6) . ?
N1 Zn1 2.023(4) 4_645 ?
C2 C1 1.478(6) . ?
C1 O2 1.242(5) . ?
C1 O1 1.284(6) . ?
O1 Zn2 2.021(3) 5_756 ?
O1 Zn1 2.302(3) 4_645 ?
O2 Nd1 2.434(3) 5_766 ?

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
O6 Nd1 O2W 142.68(12) . . ?
O6 Nd1 O2 104.01(12) . 5_766 ?
O2W Nd1 O2 81.67(12) . 5_766 ?
O6 Nd1 O7 74.08(12) . . ?
O2W Nd1 O7 74.30(13) . . ?
O2 Nd1 O7 67.84(13) 5_766 . ?
O6 Nd1 O3 70.92(11) . 5_766 ?
O2W Nd1 O3 143.62(12) . 5_766 ?
O2 Nd1 O3 74.16(11) 5_766 5_766 ?
O7 Nd1 O3 118.86(13) . 5_766 ?
O6 Nd1 O3W 145.30(12) . . ?
O2W Nd1 O3W 71.73(12) . . ?
O2 Nd1 O3W 70.48(12) 5_766 . ?
O7 Nd1 O3W 128.97(12) . . ?
O3 Nd1 O3W 74.73(11) 5_766 . ?
O6 Nd1 O1W 74.42(12) . . ?
O2W Nd1 O1W 78.44(13) . . ?
O2 Nd1 O1W 140.87(12) 5_766 . ?
O7 Nd1 O1W 74.45(14) . . ?
O3 Nd1 O1W 136.37(12) 5_766 . ?
O3W Nd1 O1W 131.92(12) . . ?
O6 Nd1 O3 75.60(11) . . ?
O2W Nd1 O3 123.44(11) . . ?
O2 Nd1 O3 139.68(11) 5_766 . ?
O7 Nd1 O3 143.82(11) . . ?
O3 Nd1 O3 67.65(12) 5_766 . ?
O3W Nd1 O3 87.13(11) . . ?
O1W Nd1 O3 78.79(12) . . ?
O6 Nd1 O4 113.70(11) . . ?
O2W Nd1 O4 74.82(11) . . ?
O2 Nd1 O4 140.88(11) 5_766 . ?
O7 Nd1 O4 131.65(12) . . ?
O3 Nd1 O4 108.09(10) 5_766 . ?
O3W Nd1 O4 72.64(11) . . ?
O1W Nd1 O4 63.54(11) . . ?
O3 Nd1 O4 48.69(10) . . ?
N1 Zn1 N4 161.44(16) 4_655 2_755 ?
N1 Zn1 N2 101.46(16) 4_655 . ?
N4 Zn1 N2 95.04(16) 2_755 . ?
N1 Zn1 O4 92.37(14) 4_655 . ?
N4 Zn1 O4 99.65(14) 2_755 . ?
N2 Zn1 O4 76.95(13) . . ?
N1 Zn1 O8 92.37(14) 4_655 2_755 ?
N4 Zn1 O8 74.70(14) 2_755 2_755 ?
N2 Zn1 O8 157.88(14) . 2_755 ?
O4 Zn1 O8 85.39(13) . 2_755 ?
N1 Zn1 O1 75.01(13) 4_655 4_655 ?
N4 Zn1 O1 92.18(14) 2_755 4_655 ?
N2 Zn1 O1 106.91(14) . 4_655 ?
O4 Zn1 O1 167.26(12) . 4_655 ?
O8 Zn1 O1 93.23(13) 2_755 4_655 ?
O1 Zn2 N3 127.50(15) 5_756 . ?
O1 Zn2 O9 125.82(14) 5_756 . ?
N3 Zn2 O9 106.20(15) . . ?
O1 Zn2 O4W 91.22(18) 5_756 . ?
N3 Zn2 O4W 92.06(16) . . ?
O9 Zn2 O4W 93.78(18) . . ?
O1 Zn2 O5 86.81(14) 5_756 . ?
N3 Zn2 O5 78.63(14) . . ?
O9 Zn2 O5 98.25(16) . . ?
O4W Zn2 O5 166.44(16) . . ?
O6 C6 O5 123.2(4) . . ?
O6 C6 C7 121.5(4) . . ?
O5 C6 C7 115.3(4) . . ?
N3 C7 C9 108.6(4) . . ?
N3 C7 C6 117.3(4) . . ?
C9 C7 C6 134.1(4) . . ?
C6 O5 Zn2 114.0(3) . . ?
C8 N3 C7 105.5(4) . . ?
C8 N3 Zn2 139.2(3) . . ?
C7 N3 Zn2 113.7(3) . . ?
N3 C8 N4 113.1(4) . . ?
N3 C8 H8 123.5 . . ?
N4 C8 H8 123.5 . . ?
C6 O6 Nd1 138.7(3) . . ?
S1 O9 Zn2 128.0(2) . . ?
O10 S1 O10 112.5(4) 2_755 . ?
O10 S1 O9 109.3(2) 2_755 . ?
O10 S1 O9 110.5(2) . . ?
O10 S1 O9 110.5(2) 2_755 2_755 ?
O10 S1 O9 109.3(2) . 2_755 ?
O9 S1 O9 104.5(3) . 2_755 ?
O7 C10 O8 123.3(5) . . ?
O7 C10 C9 121.5(4) . . ?
O8 C10 C9 115.1(4) . . ?
N4 C9 C7 107.7(4) . . ?
N4 C9 C10 116.8(4) . . ?
C7 C9 C10 135.1(4) . . ?
C8 N4 C9 105.1(4) . . ?
C8 N4 Zn1 136.1(3) . 2_755 ?
C9 N4 Zn1 118.6(3) . 2_755 ?
C10 O7 Nd1 151.4(3) . . ?
C10 O8 Zn1 114.2(3) . 2_755 ?
C2 C4 N2 107.8(4) . . ?
C2 C4 C5 135.9(4) . . ?
N2 C4 C5 116.2(4) . . ?
O3 C5 O4 119.4(4) . . ?
O3 C5 C4 122.3(4) . . ?
O4 C5 C4 118.2(4) . . ?
C5 O4 Zn1 114.5(3) . . ?
C5 O4 Nd1 94.3(3) . . ?
Zn1 O4 Nd1 148.83(14) . . ?
C3 N2 C4 104.9(4) . . ?
C3 N2 Zn1 141.2(3) . . ?
C4 N2 Zn1 113.7(3) . . ?
C5 O3 Nd1 134.8(3) . 5_766 ?
C5 O3 Nd1 97.5(3) . . ?
Nd1 O3 Nd1 112.36(12) 5_766 . ?
N2 C3 N1 113.5(4) . . ?
N2 C3 H3 123.2 . . ?
N1 C3 H3 123.2 . . ?
C3 N1 C2 105.6(4) . . ?
C3 N1 Zn1 135.1(3) . 4_645 ?
C2 N1 Zn1 118.9(3) . 4_645 ?
N1 C2 C4 108.1(4) . . ?
N1 C2 C1 117.0(4) . . ?
C4 C2 C1 134.9(4) . . ?
O2 C1 O1 123.0(4) . . ?
O2 C1 C2 122.0(4) . . ?
O1 C1 C2 115.0(4) . . ?
C1 O1 Zn2 120.7(3) . 5_756 ?
C1 O1 Zn1 113.6(3) . 4_645 ?
Zn2 O1 Zn1 125.61(15) 5_756 4_645 ?
C1 O2 Nd1 141.4(3) . 5_766 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C6 C7 N3 171.4(4) . . . . ?
O5 C6 C7 N3 -7.3(6) . . . . ?
O6 C6 C7 C9 -9.1(8) . . . . ?
O5 C6 C7 C9 172.2(5) . . . . ?
O6 C6 O5 Zn2 -179.3(4) . . . . ?
C7 C6 O5 Zn2 -0.6(5) . . . . ?
O1 Zn2 O5 C6 134.4(3) 5_756 . . . ?
N3 Zn2 O5 C6 5.2(3) . . . . ?
O9 Zn2 O5 C6 -99.8(3) . . . . ?
O4W Zn2 O5 C6 52.5(9) . . . . ?
C9 C7 N3 C8 0.1(5) . . . . ?
C6 C7 N3 C8 179.8(4) . . . . ?
C9 C7 N3 Zn2 -167.9(3) . . . . ?
C6 C7 N3 Zn2 11.7(5) . . . . ?
O1 Zn2 N3 C8 111.9(5) 5_756 . . . ?
O9 Zn2 N3 C8 -75.7(5) . . . . ?
O4W Zn2 N3 C8 18.8(5) . . . . ?
O5 Zn2 N3 C8 -171.1(5) . . . . ?
O1 Zn2 N3 C7 -85.8(4) 5_756 . . . ?
O9 Zn2 N3 C7 86.5(3) . . . . ?
O4W Zn2 N3 C7 -178.9(3) . . . . ?
O5 Zn2 N3 C7 -8.9(3) . . . . ?
C7 N3 C8 N4 0.0(6) . . . . ?
Zn2 N3 C8 N4 163.2(4) . . . . ?
O5 C6 O6 Nd1 -117.7(5) . . . . ?
C7 C6 O6 Nd1 63.7(7) . . . . ?
O2W Nd1 O6 C6 -29.6(6) . . . . ?
O2 Nd1 O6 C6 -124.3(5) 5_766 . . . ?
O7 Nd1 O6 C6 -62.7(5) . . . . ?
O3 Nd1 O6 C6 168.3(5) 5_766 . . . ?
O3W Nd1 O6 C6 159.9(4) . . . . ?
O1W Nd1 O6 C6 15.2(5) . . . . ?
O3 Nd1 O6 C6 97.4(5) . . . . ?
O4 Nd1 O6 C6 66.3(5) . . . . ?
O1 Zn2 O9 S1 149.7(3) 5_756 . . . ?
N3 Zn2 O9 S1 -22.8(4) . . . . ?
O4W Zn2 O9 S1 -116.0(3) . . . . ?
O5 Zn2 O9 S1 57.7(3) . . . . ?
Zn2 O9 S1 O10 -73.9(4) . . . 2_755 ?
Zn2 O9 S1 O10 50.4(4) . . . . ?
Zn2 O9 S1 O9 167.8(4) . . . 2_755 ?
N3 C7 C9 N4 -0.2(5) . . . . ?
C6 C7 C9 N4 -179.8(5) . . . . ?
N3 C7 C9 C10 172.2(5) . . . . ?
C6 C7 C9 C10 -7.3(10) . . . . ?
O7 C10 C9 N4 169.3(5) . . . . ?
O8 C10 C9 N4 -7.3(7) . . . . ?
O7 C10 C9 C7 -2.6(9) . . . . ?
O8 C10 C9 C7 -179.2(5) . . . . ?
N3 C8 N4 C9 -0.2(6) . . . . ?
N3 C8 N4 Zn1 -175.2(3) . . . 2_755 ?
C7 C9 N4 C8 0.2(5) . . . . ?
C10 C9 N4 C8 -173.8(4) . . . . ?
C7 C9 N4 Zn1 176.3(3) . . . 2_755 ?
C10 C9 N4 Zn1 2.3(6) . . . 2_755 ?
O8 C10 O7 Nd1 163.8(5) . . . . ?
C9 C10 O7 Nd1 -12.5(11) . . . . ?
O6 Nd1 O7 C10 31.0(8) . . . . ?
O2W Nd1 O7 C10 -128.9(8) . . . . ?
O2 Nd1 O7 C10 143.9(8) 5_766 . . . ?
O3 Nd1 O7 C10 88.0(8) 5_766 . . . ?
O3W Nd1 O7 C10 -178.6(7) . . . . ?
O1W Nd1 O7 C10 -46.8(8) . . . . ?
O3 Nd1 O7 C10 -3.1(9) . . . . ?
O4 Nd1 O7 C10 -76.8(8) . . . . ?
O7 C10 O8 Zn1 -168.4(4) . . . 2_755 ?
C9 C10 O8 Zn1 8.1(5) . . . 2_755 ?
C2 C4 C5 O3 2.1(8) . . . . ?
N2 C4 C5 O3 -173.1(4) . . . . ?
C2 C4 C5 O4 -180.0(5) . . . . ?
N2 C4 C5 O4 4.8(6) . . . . ?
O3 C5 O4 Zn1 170.4(3) . . . . ?
C4 C5 O4 Zn1 -7.5(5) . . . . ?
O3 C5 O4 Nd1 2.6(4) . . . . ?
C4 C5 O4 Nd1 -175.4(3) . . . . ?
N1 Zn1 O4 C5 107.2(3) 4_655 . . . ?
N4 Zn1 O4 C5 -87.0(3) 2_755 . . . ?
N2 Zn1 O4 C5 6.0(3) . . . . ?
O8 Zn1 O4 C5 -160.6(3) 2_755 . . . ?
O1 Zn1 O4 C5 115.2(6) 4_655 . . . ?
N1 Zn1 O4 Nd1 -96.8(3) 4_655 . . . ?
N4 Zn1 O4 Nd1 69.0(3) 2_755 . . . ?
N2 Zn1 O4 Nd1 162.0(3) . . . . ?
O8 Zn1 O4 Nd1 -4.6(3) 2_755 . . . ?
O1 Zn1 O4 Nd1 -88.9(6) 4_655 . . . ?
O6 Nd1 O4 C5 40.2(3) . . . . ?
O2W Nd1 O4 C5 -178.5(3) . . . . ?
O2 Nd1 O4 C5 -123.3(3) 5_766 . . . ?
O7 Nd1 O4 C5 129.6(3) . . . . ?
O3 Nd1 O4 C5 -36.4(3) 5_766 . . . ?
O3W Nd1 O4 C5 -103.3(3) . . . . ?
O1W Nd1 O4 C5 97.1(3) . . . . ?
O3 Nd1 O4 C5 -1.5(2) . . . . ?
O6 Nd1 O4 Zn1 -118.0(3) . . . . ?
O2W Nd1 O4 Zn1 23.3(3) . . . . ?
O2 Nd1 O4 Zn1 78.5(3) 5_766 . . . ?
O7 Nd1 O4 Zn1 -28.6(4) . . . . ?
O3 Nd1 O4 Zn1 165.4(3) 5_766 . . . ?
O3W Nd1 O4 Zn1 98.5(3) . . . . ?
O1W Nd1 O4 Zn1 -61.1(3) . . . . ?
O3 Nd1 O4 Zn1 -159.7(4) . . . . ?
C2 C4 N2 C3 0.0(5) . . . . ?
C5 C4 N2 C3 176.5(4) . . . . ?
C2 C4 N2 Zn1 -175.8(3) . . . . ?
C5 C4 N2 Zn1 0.7(5) . . . . ?
N1 Zn1 N2 C3 93.4(5) 4_655 . . . ?
N4 Zn1 N2 C3 -78.1(5) 2_755 . . . ?
O4 Zn1 N2 C3 -176.8(6) . . . . ?
O8 Zn1 N2 C3 -139.0(5) 2_755 . . . ?
O1 Zn1 N2 C3 15.7(6) 4_655 . . . ?
N1 Zn1 N2 C4 -93.1(3) 4_655 . . . ?
N4 Zn1 N2 C4 95.5(3) 2_755 . . . ?
O4 Zn1 N2 C4 -3.3(3) . . . . ?
O8 Zn1 N2 C4 34.6(6) 2_755 . . . ?
O1 Zn1 N2 C4 -170.7(3) 4_655 . . . ?
O4 C5 O3 Nd1 129.6(4) . . . 5_766 ?
C4 C5 O3 Nd1 -52.6(6) . . . 5_766 ?
O4 C5 O3 Nd1 -2.7(4) . . . . ?
C4 C5 O3 Nd1 175.2(4) . . . . ?
O6 Nd1 O3 C5 -139.6(3) . . . . ?
O2W Nd1 O3 C5 4.9(3) . . . . ?
O2 Nd1 O3 C5 125.6(3) 5_766 . . . ?
O7 Nd1 O3 C5 -105.8(3) . . . . ?
O3 Nd1 O3 C5 145.4(3) 5_766 . . . ?
O3W Nd1 O3 C5 70.8(3) . . . . ?
O1W Nd1 O3 C5 -63.0(3) . . . . ?
O4 Nd1 O3 C5 1.5(2) . . . . ?
O6 Nd1 O3 Nd1 74.97(14) . . . 5_766 ?
O2W Nd1 O3 Nd1 -140.50(14) . . . 5_766 ?
O2 Nd1 O3 Nd1 -19.8(2) 5_766 . . 5_766 ?
O7 Nd1 O3 Nd1 108.8(2) . . . 5_766 ?
O3 Nd1 O3 Nd1 0.0 5_766 . . 5_766 ?
O3W Nd1 O3 Nd1 -74.66(14) . . . 5_766 ?
O1W Nd1 O3 Nd1 151.56(15) . . . 5_766 ?
O4 Nd1 O3 Nd1 -143.95(19) . . . 5_766 ?
C4 N2 C3 N1 0.0(6) . . . . ?
Zn1 N2 C3 N1 173.9(4) . . . . ?
N2 C3 N1 C2 0.0(6) . . . . ?
N2 C3 N1 Zn1 -172.5(3) . . . 4_645 ?
C3 N1 C2 C4 0.0(5) . . . . ?
Zn1 N1 C2 C4 173.9(3) 4_645 . . . ?
C3 N1 C2 C1 -179.0(4) . . . . ?
Zn1 N1 C2 C1 -5.1(5) 4_645 . . . ?
N2 C4 C2 N1 0.0(5) . . . . ?
C5 C4 C2 N1 -175.6(5) . . . . ?
N2 C4 C2 C1 178.8(5) . . . . ?
C5 C4 C2 C1 3.3(10) . . . . ?
N1 C2 C1 O2 179.2(4) . . . . ?
C4 C2 C1 O2 0.4(8) . . . . ?
N1 C2 C1 O1 -0.4(6) . . . . ?
C4 C2 C1 O1 -179.2(5) . . . . ?
O2 C1 O1 Zn2 8.1(6) . . . 5_756 ?
C2 C1 O1 Zn2 -172.3(3) . . . 5_756 ?
O2 C1 O1 Zn1 -174.7(4) . . . 4_645 ?
C2 C1 O1 Zn1 4.9(5) . . . 4_645 ?
O1 C1 O2 Nd1 -137.9(4) . . . 5_766 ?
C2 C1 O2 Nd1 42.5(7) . . . 5_766 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.143
####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1048624'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 N8 O32 S Sm2 Zn4'
_chemical_formula_weight         1486.74

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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   25.1944(17)
_cell_length_b                   9.6262(6)
_cell_length_c                   19.9847(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.9050(10)
_cell_angle_gamma                90.00
_cell_volume                     3771.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5303
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.04

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880
_exptl_absorpt_coefficient_mu    5.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3514
_exptl_absorpt_correction_T_max  0.5704
_exptl_absorpt_process_details   'ASDABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9268
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3409
_reflns_number_gt                3089
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0324P)²+20.2639P] 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         3409
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.120
_refine_ls_shift/su_mean         0.008

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
Sm1 Sm 0.014412(3) 0.600617(9) 0.419393(5) 0.01233(2) Uani 1 1 d . . .
Zn1 Zn -0.215439(8) 0.52767(2) 0.181148(11) 0.01492(6) Uani 1 1 d . . .
Zn2 Zn 0.137715(9) 0.02978(2) 0.439984(11) 0.01898(6) Uani 1 1 d . . .
S1 S 0.0000 0.07513(7) 0.2500 0.0229(2) Uani 1 2 d S . .
O1 O -0.17806(5) 0.06922(14) 0.44852(7) 0.0218(4) Uani 1 1 d . . .
O2 O -0.08623(5) 0.20037(14) 0.50615(7) 0.0205(4) Uani 1 1 d . . .
O3 O -0.05369(5) 0.41890(13) 0.43443(7) 0.0168(4) Uani 1 1 d . . .
O4 O -0.11792(5) 0.53143(13) 0.31178(6) 0.0169(4) Uani 1 1 d . . .
O5 O 0.09932(5) 0.18298(14) 0.47943(7) 0.0265(4) Uani 1 1 d . . .
O6 O 0.08964(5) 0.41059(14) 0.48730(7) 0.0241(4) Uani 1 1 d . . .
O8 O 0.15987(5) 0.65611(14) 0.35468(7) 0.0225(4) Uani 1 1 d . . .
O9 O 0.04834(6) -0.02024(15) 0.32358(8) 0.0302(5) Uani 1 1 d . . .
O10 O 0.03632(6) 0.15954(16) 0.22990(8) 0.0358(5) Uani 1 1 d . . .
N1 N -0.25060(6) 0.20013(16) 0.29869(8) 0.0167(4) Uani 1 1 d . . .
N2 N -0.22892(6) 0.37589(16) 0.24587(8) 0.0169(4) Uani 1 1 d . . .
N3 N 0.16951(6) 0.20809(16) 0.42243(8) 0.0170(4) Uani 1 1 d . . .
N4 N 0.19206(6) 0.38978(16) 0.37372(8) 0.0171(4) Uani 1 1 d . . .
O1W O -0.02111(6) 0.43567(16) 0.30048(7) 0.0289(4) Uani 1 1 d . . .
O2W O -0.03771(6) 0.75649(15) 0.29854(7) 0.0280(4) Uani 1 1 d . . .
O3W O -0.04948(5) 0.77844(15) 0.43138(7) 0.0261(4) Uani 1 1 d . . .
O4W O 0.19716(7) -0.08982(16) 0.42114(10) 0.0434(5) Uani 1 1 d . . .
O5W O 0.94321(8) 0.0535(2) 0.38825(10) 0.0633(6) Uani 1 1 d . . .
O6W O 0.8291(2) 0.0192(6) 0.2312(3) 0.267(3) Uani 1 1 d . . .
C1 C -0.14604(7) 0.16927(19) 0.44477(9) 0.0153(5) Uani 1 1 d . . .
C2 C -0.18531(7) 0.24395(18) 0.36203(9) 0.0134(5) Uani 1 1 d . . .
C3 C -0.27425(7) 0.2821(2) 0.23114(10) 0.0205(6) Uani 1 1 d . . .
H3 H -0.3180 0.2745 0.1790 0.025 Uiso 1 1 calc R . .
C4 C -0.17118(7) 0.35279(18) 0.32974(9) 0.0124(5) Uani 1 1 d . . .
C5 C -0.11080(7) 0.43820(18) 0.36162(9) 0.0125(5) Uani 1 1 d . . .
C6 C 0.10827(7) 0.3075(2) 0.46800(9) 0.0183(5) Uani 1 1 d . . .
C7 C 0.14352(7) 0.32579(19) 0.43107(9) 0.0152(5) Uani 1 1 d . . .
O7 O 0.09648(5) 0.63190(15) 0.39513(7) 0.0289(4) Uani 1 1 d . . .
C8 C 0.19787(7) 0.2515(2) 0.38782(10) 0.0188(5) Uani 1 1 d . . .
H8 H 0.2194 0.1924 0.3748 0.023 Uiso 1 1 calc R . .
C9 C 0.15688(7) 0.4369(2) 0.40056(9) 0.0146(5) Uani 1 1 d . . .
C10 C 0.13636(7) 0.5839(2) 0.38426(10) 0.0173(5) Uani 1 1 d . . .


_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
Sm1 O6 2.3557(12) . ?
Sm1 O2W 2.4136(13) . ?
Sm1 O2 2.4034(12) 5_566 ?
Sm1 O7 2.4208(16) . ?
Sm1 O3 2.4327(13) 5_566 ?
Sm1 O3W 2.4624(15) . ?
Sm1 O1W 2.5097(14) . ?
Sm1 O3 2.5963(14) . ?
Sm1 O4 2.6793(10) . ?
Zn1 N1 2.0208(17) 4_455 ?
Zn1 N4 2.0306(18) 2 ?
Zn1 N2 2.1154(17) . ?
Zn1 O4 2.1901(8) . ?
Zn1 O8 2.2936(15) 2 ?
Zn1 O1 2.3111(9) 4_455 ?
Zn2 O1 2.0153(13) 5_556 ?
Zn2 N3 2.0159(16) . ?
Zn2 O9 2.0333(11) . ?
Zn2 O4W 2.1021(19) . ?
Zn2 O5 2.1656(16) . ?
S1 O10 1.4562(19) . ?
S1 O10 1.4563(19) 2 ?
S1 O9 1.4963(13) 2 ?
S1 O9 1.4963(13) . ?
O1 C1 1.288(2) . ?
O1 Zn2 2.0153(13) 5_556 ?
O1 Zn1 2.3111(9) 4_445 ?
O2 C1 1.2423(15) . ?
O2 Sm1 2.4034(12) 5_566 ?
O3 C5 1.2619(14) . ?
O3 Sm1 2.4327(13) 5_566 ?
O4 C5 1.267(2) . ?
O5 C6 1.266(2) . ?
O6 C6 1.258(3) . ?
O8 C10 1.274(3) . ?
O8 Zn1 2.2936(15) 2 ?
N1 C3 1.338(2) . ?
N1 C2 1.3678(17) . ?
N1 Zn1 2.0207(17) 4_445 ?
N2 C3 1.336(2) . ?
N2 C4 1.3829(16) . ?
N3 C8 1.336(3) . ?
N3 C7 1.373(3) . ?
N4 C8 1.349(2) . ?
N4 C9 1.369(3) . ?
N4 Zn1 2.0306(18) 2 ?
C1 C2 1.475(2) . ?
C2 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.476(2) . ?
C6 C7 1.479(3) . ?
C7 C9 1.374(3) . ?
O7 C10 1.243(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.471(3) . ?

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
O6 Sm1 O2W 142.61(6) . . ?
O6 Sm1 O2 103.99(4) . 5_566 ?
O2W Sm1 O2 81.31(4) . 5_566 ?
O6 Sm1 O7 74.49(5) . . ?
O2W Sm1 O7 73.66(5) . . ?
O2 Sm1 O7 67.62(5) 5_566 . ?
O6 Sm1 O3 71.03(5) . 5_566 ?
O2W Sm1 O3 143.61(5) . 5_566 ?
O2 Sm1 O3 74.80(4) 5_566 5_566 ?
O7 Sm1 O3 119.72(4) . 5_566 ?
O6 Sm1 O3W 145.32(5) . . ?
O2W Sm1 O3W 71.77(5) . . ?
O2 Sm1 O3W 70.71(4) 5_566 . ?
O7 Sm1 O3W 128.74(5) . . ?
O3 Sm1 O3W 74.61(4) 5_566 . ?
O6 Sm1 O1W 74.55(4) . . ?
O2W Sm1 O1W 78.43(5) . . ?
O2 Sm1 O1W 140.59(5) 5_566 . ?
O7 Sm1 O1W 74.37(5) . . ?
O3 Sm1 O1W 136.26(5) 5_566 . ?
O3W Sm1 O1W 131.75(4) . . ?
O6 Sm1 O3 76.19(4) . . ?
O2W Sm1 O3 123.42(4) . . ?
O2 Sm1 O3 139.52(5) 5_566 . ?
O7 Sm1 O3 144.75(5) . . ?
O3 Sm1 O3 66.98(4) 5_566 . ?
O3W Sm1 O3 86.40(5) . . ?
O1W Sm1 O3 79.33(5) . . ?
O6 Sm1 O4 114.51(4) . . ?
O2W Sm1 O4 74.37(4) . . ?
O2 Sm1 O4 140.22(4) 5_566 . ?
O7 Sm1 O4 131.22(4) . . ?
O3 Sm1 O4 107.90(4) 5_566 . ?
O3W Sm1 O4 71.99(4) . . ?
O1W Sm1 O4 63.82(4) . . ?
O3 Sm1 O4 49.14(3) . . ?
N1 Zn1 N4 161.35(6) 4_455 2 ?
N1 Zn1 N2 101.23(7) 4_455 . ?
N4 Zn1 N2 95.23(7) 2 . ?
N1 Zn1 O4 92.71(5) 4_455 . ?
N4 Zn1 O4 99.55(5) 2 . ?
N2 Zn1 O4 76.90(5) . . ?
N1 Zn1 O8 92.14(6) 4_455 2 ?
N4 Zn1 O8 75.09(6) 2 2 ?
N2 Zn1 O8 157.99(4) . 2 ?
O4 Zn1 O8 85.15(4) . 2 ?
N1 Zn1 O1 75.08(5) 4_455 4_455 ?
N4 Zn1 O1 91.94(5) 2 4_455 ?
N2 Zn1 O1 106.61(5) . 4_455 ?
O4 Zn1 O1 167.69(5) . 4_455 ?
O8 Zn1 O1 93.62(5) 2 4_455 ?
O1 Zn2 N3 127.98(5) 5_556 . ?
O1 Zn2 O9 125.46(6) 5_556 . ?
N3 Zn2 O9 106.15(5) . . ?
O1 Zn2 O4W 91.02(6) 5_556 . ?
N3 Zn2 O4W 91.69(7) . . ?
O9 Zn2 O4W 93.84(6) . . ?
O1 Zn2 O5 87.13(6) 5_556 . ?
N3 Zn2 O5 78.50(6) . . ?
O9 Zn2 O5 98.68(5) . . ?
O4W Zn2 O5 165.83(5) . . ?
O10 S1 O10 112.16(14) . 2 ?
O10 S1 O9 109.63(9) . 2 ?
O10 S1 O9 110.41(8) 2 2 ?
O10 S1 O9 110.41(8) . . ?
O10 S1 O9 109.63(9) 2 . ?
O9 S1 O9 104.31(11) 2 . ?
C1 O1 Zn2 121.22(8) . 5_556 ?
C1 O1 Zn1 113.12(9) . 4_445 ?
Zn2 O1 Zn1 125.60(7) 5_556 4_445 ?
C1 O2 Sm1 141.08(12) . 5_566 ?
C5 O3 Sm1 134.85(14) . 5_566 ?
C5 O3 Sm1 97.20(11) . . ?
Sm1 O3 Sm1 113.02(4) 5_566 . ?
C5 O4 Zn1 115.11(9) . . ?
C5 O4 Sm1 93.13(7) . . ?
Zn1 O4 Sm1 149.29(7) . . ?
C6 O5 Zn2 114.07(14) . . ?
C6 O6 Sm1 139.15(10) . . ?
C10 O8 Zn1 113.80(12) . 2 ?
S1 O9 Zn2 127.74(9) . . ?
C3 N1 C2 105.46(15) . . ?
C3 N1 Zn1 135.21(10) . 4_445 ?
C2 N1 Zn1 118.86(11) . 4_445 ?
C3 N2 C4 105.15(15) . . ?
C3 N2 Zn1 140.86(10) . . ?
C4 N2 Zn1 113.67(12) . . ?
C8 N3 C7 105.04(16) . . ?
C8 N3 Zn2 139.17(14) . . ?
C7 N3 Zn2 114.07(14) . . ?
C8 N4 C9 104.90(18) . . ?
C8 N4 Zn1 136.67(16) . 2 ?
C9 N4 Zn1 118.26(12) . 2 ?
O2 C1 O1 122.57(15) . . ?
O2 C1 C2 122.22(17) . . ?
O1 C1 C2 115.21(11) . . ?
N1 C2 C4 108.23(13) . . ?
N1 C2 C1 117.21(16) . . ?
C4 C2 C1 134.55(13) . . ?
N1 C3 N2 113.52(12) . . ?
N1 C3 H3 123.2 . . ?
N2 C3 H3 123.2 . . ?
N2 C4 C2 107.64(13) . . ?
N2 C4 C5 116.62(16) . . ?
C2 C4 C5 135.63(12) . . ?
O3 C5 O4 120.45(15) . . ?
O3 C5 C4 122.38(16) . . ?
O4 C5 C4 117.16(11) . . ?
O6 C6 O5 123.3(2) . . ?
O6 C6 C7 121.03(18) . . ?
O5 C6 C7 115.70(18) . . ?
C9 C7 N3 108.52(19) . . ?
C9 C7 C6 134.89(18) . . ?
N3 C7 C6 116.59(17) . . ?
C10 O7 Sm1 151.01(13) . . ?
N3 C8 N4 113.18(19) . . ?
N3 C8 H8 123.4 . . ?
N4 C8 H8 123.4 . . ?
C7 C9 N4 108.37(17) . . ?
C7 C9 C10 134.2(2) . . ?
N4 C9 C10 117.12(18) . . ?
O7 C10 O8 122.73(17) . . ?
O7 C10 C9 121.96(19) . . ?
O8 C10 C9 115.23(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Sm1 O3 C5 -139.33(12) . . . . ?
O2W Sm1 O3 C5 5.55(14) . . . . ?
O2 Sm1 O3 C5 125.19(11) 5_566 . . . ?
O7 Sm1 O3 C5 -104.91(12) . . . . ?
O3 Sm1 O3 C5 145.69(14) 5_566 . . . ?
O3W Sm1 O3 C5 70.90(12) . . . . ?
O1W Sm1 O3 C5 -62.79(12) . . . . ?
O4 Sm1 O3 C5 1.70(11) . . . . ?
O6 Sm1 O3 Sm1 74.97(5) . . . 5_566 ?
O2W Sm1 O3 Sm1 -140.14(5) . . . 5_566 ?
O2 Sm1 O3 Sm1 -20.51(8) 5_566 . . 5_566 ?
O7 Sm1 O3 Sm1 109.39(7) . . . 5_566 ?
O3 Sm1 O3 Sm1 0.0 5_566 . . 5_566 ?
O3W Sm1 O3 Sm1 -74.80(5) . . . 5_566 ?
O1W Sm1 O3 Sm1 151.51(6) . . . 5_566 ?
O4 Sm1 O3 Sm1 -144.00(8) . . . 5_566 ?
N1 Zn1 O4 C5 107.62(14) 4_455 . . . ?
N4 Zn1 O4 C5 -86.48(14) 2 . . . ?
N2 Zn1 O4 C5 6.71(14) . . . . ?
O8 Zn1 O4 C5 -160.46(14) 2 . . . ?
O1 Zn1 O4 C5 114.8(3) 4_455 . . . ?
N1 Zn1 O4 Sm1 -97.26(13) 4_455 . . . ?
N4 Zn1 O4 Sm1 68.63(13) 2 . . . ?
N2 Zn1 O4 Sm1 161.83(13) . . . . ?
O8 Zn1 O4 Sm1 -5.34(12) 2 . . . ?
O1 Zn1 O4 Sm1 -90.1(3) 4_455 . . . ?
O6 Sm1 O4 C5 40.48(13) . . . . ?
O2W Sm1 O4 C5 -178.34(12) . . . . ?
O2 Sm1 O4 C5 -123.88(12) 5_566 . . . ?
O7 Sm1 O4 C5 130.98(11) . . . . ?
O3 Sm1 O4 C5 -36.33(12) 5_566 . . . ?
O3W Sm1 O4 C5 -102.86(12) . . . . ?
O1W Sm1 O4 C5 97.09(12) . . . . ?
O3 Sm1 O4 C5 -1.68(11) . . . . ?
O6 Sm1 O4 Zn1 -117.09(12) . . . . ?
O2W Sm1 O4 Zn1 24.09(12) . . . . ?
O2 Sm1 O4 Zn1 78.55(15) 5_566 . . . ?
O7 Sm1 O4 Zn1 -26.59(14) . . . . ?
O3 Sm1 O4 Zn1 166.10(11) 5_566 . . . ?
O3W Sm1 O4 Zn1 99.57(12) . . . . ?
O1W Sm1 O4 Zn1 -60.48(12) . . . . ?
O3 Sm1 O4 Zn1 -159.25(15) . . . . ?
O1 Zn2 O5 C6 134.92(9) 5_556 . . . ?
N3 Zn2 O5 C6 5.21(8) . . . . ?
O9 Zn2 O5 C6 -99.63(9) . . . . ?
O4W Zn2 O5 C6 52.1(3) . . . . ?
O2W Sm1 O6 C6 -30.0(2) . . . . ?
O2 Sm1 O6 C6 -124.03(19) 5_566 . . . ?
O7 Sm1 O6 C6 -62.48(19) . . . . ?
O3 Sm1 O6 C6 167.8(2) 5_566 . . . ?
O3W Sm1 O6 C6 159.75(17) . . . . ?
O1W Sm1 O6 C6 15.19(19) . . . . ?
O3 Sm1 O6 C6 97.72(19) . . . . ?
O4 Sm1 O6 C6 66.2(2) . . . . ?
O10 S1 O9 Zn2 51.02(16) . . . . ?
O10 S1 O9 Zn2 -73.04(15) 2 . . . ?
O9 S1 O9 Zn2 168.72(18) 2 . . . ?
O1 Zn2 O9 S1 149.61(12) 5_556 . . . ?
N3 Zn2 O9 S1 -23.52(16) . . . . ?
O4W Zn2 O9 S1 -116.40(14) . . . . ?
O5 Zn2 O9 S1 56.94(15) . . . . ?
N1 Zn1 N2 C3 93.5(2) 4_455 . . . ?
N4 Zn1 N2 C3 -77.7(2) 2 . . . ?
O4 Zn1 N2 C3 -176.3(2) . . . . ?
O8 Zn1 N2 C3 -140.2(2) 2 . . . ?
O1 Zn1 N2 C3 15.9(2) 4_455 . . . ?
N1 Zn1 N2 C4 -94.28(14) 4_455 . . . ?
N4 Zn1 N2 C4 94.51(14) 2 . . . ?
O4 Zn1 N2 C4 -4.10(13) . . . . ?
O8 Zn1 N2 C4 32.1(2) 2 . . . ?
O1 Zn1 N2 C4 -171.88(13) 4_455 . . . ?
O1 Zn2 N3 C8 111.93(14) 5_556 . . . ?
O9 Zn2 N3 C8 -75.18(14) . . . . ?
O4W Zn2 N3 C8 19.31(13) . . . . ?
O5 Zn2 N3 C8 -170.99(13) . . . . ?
O1 Zn2 N3 C7 -85.97(10) 5_556 . . . ?
O9 Zn2 N3 C7 86.92(10) . . . . ?
O4W Zn2 N3 C7 -178.59(9) . . . . ?
O5 Zn2 N3 C7 -8.89(8) . . . . ?
Sm1 O2 C1 O1 -138.50(17) 5_566 . . . ?
Sm1 O2 C1 C2 42.0(3) 5_566 . . . ?
Zn2 O1 C1 O2 8.1(3) 5_556 . . . ?
Zn1 O1 C1 O2 -174.60(16) 4_445 . . . ?
Zn2 O1 C1 C2 -172.31(13) 5_556 . . . ?
Zn1 O1 C1 C2 5.0(2) 4_445 . . . ?
C3 N1 C2 C4 -0.4(2) . . . . ?
Zn1 N1 C2 C4 172.88(13) 4_445 . . . ?
C3 N1 C2 C1 -179.16(18) . . . . ?
Zn1 N1 C2 C1 -5.9(2) 4_445 . . . ?
O2 C1 C2 N1 179.51(19) . . . . ?
O1 C1 C2 N1 -0.1(3) . . . . ?
O2 C1 C2 C4 1.2(4) . . . . ?
O1 C1 C2 C4 -178.4(2) . . . . ?
C2 N1 C3 N2 0.2(2) . . . . ?
Zn1 N1 C3 N2 -171.42(15) 4_445 . . . ?
C4 N2 C3 N1 0.0(2) . . . . ?
Zn1 N2 C3 N1 172.69(16) . . . . ?
C3 N2 C4 C2 -0.3(2) . . . . ?
Zn1 N2 C4 C2 -175.24(13) . . . . ?
C3 N2 C4 C5 176.56(18) . . . . ?
Zn1 N2 C4 C5 1.6(2) . . . . ?
N1 C2 C4 N2 0.5(2) . . . . ?
C1 C2 C4 N2 178.9(2) . . . . ?
N1 C2 C4 C5 -175.5(2) . . . . ?
C1 C2 C4 C5 2.9(4) . . . . ?
Sm1 O3 C5 O4 129.82(17) 5_566 . . . ?
Sm1 O3 C5 O4 -3.2(2) . . . . ?
Sm1 O3 C5 C4 -51.7(3) 5_566 . . . ?
Sm1 O3 C5 C4 175.29(16) . . . . ?
Zn1 O4 C5 O3 170.61(14) . . . . ?
Sm1 O4 C5 O3 3.03(19) . . . . ?
Zn1 O4 C5 C4 -7.9(2) . . . . ?
Sm1 O4 C5 C4 -175.49(15) . . . . ?
N2 C4 C5 O3 -174.12(18) . . . . ?
C2 C4 C5 O3 1.6(4) . . . . ?
N2 C4 C5 O4 4.4(3) . . . . ?
C2 C4 C5 O4 -179.9(2) . . . . ?
Sm1 O6 C6 O5 -117.65(18) . . . . ?
Sm1 O6 C6 C7 63.3(2) . . . . ?
Zn2 O5 C6 O6 -179.72(9) . . . . ?
Zn2 O5 C6 C7 -0.59(13) . . . . ?
C8 N3 C7 C9 0.38(13) . . . . ?
Zn2 N3 C7 C9 -167.61(8) . . . . ?
C8 N3 C7 C6 179.64(11) . . . . ?
Zn2 N3 C7 C6 11.65(13) . . . . ?
O6 C6 C7 C9 -9.1(2) . . . . ?
O5 C6 C7 C9 171.79(13) . . . . ?
O6 C6 C7 N3 171.92(11) . . . . ?
O5 C6 C7 N3 -7.23(16) . . . . ?
O6 Sm1 O7 C10 30.96(19) . . . . ?
O2W Sm1 O7 C10 -129.2(2) . . . . ?
O2 Sm1 O7 C10 143.6(2) 5_566 . . . ?
O3 Sm1 O7 C10 87.8(2) 5_566 . . . ?
O3W Sm1 O7 C10 -178.40(18) . . . . ?
O1W Sm1 O7 C10 -46.96(19) . . . . ?
O3 Sm1 O7 C10 -3.8(2) . . . . ?
O4 Sm1 O7 C10 -78.3(2) . . . . ?
C7 N3 C8 N4 0.17(14) . . . . ?
Zn2 N3 C8 N4 163.28(10) . . . . ?
C9 N4 C8 N3 -0.64(14) . . . . ?
Zn1 N4 C8 N3 -175.45(9) 2 . . . ?
N3 C7 C9 N4 -0.78(14) . . . . ?
C6 C7 C9 N4 -179.86(13) . . . . ?
N3 C7 C9 C10 172.35(14) . . . . ?
C6 C7 C9 C10 -6.7(3) . . . . ?
C8 N4 C9 C7 0.85(13) . . . . ?
Zn1 N4 C9 C7 176.81(8) 2 . . . ?
C8 N4 C9 C10 -173.62(11) . . . . ?
Zn1 N4 C9 C10 2.33(14) 2 . . . ?
Sm1 O7 C10 O8 164.22(13) . . . . ?
Sm1 O7 C10 C9 -12.5(3) . . . . ?
Zn1 O8 C10 O7 -169.13(11) 2 . . . ?
Zn1 O8 C10 C9 7.80(14) 2 . . . ?
C7 C9 C10 O7 -2.8(2) . . . . ?
N4 C9 C10 O7 169.86(12) . . . . ?
C7 C9 C10 O8 -179.78(14) . . . . ?
N4 C9 C10 O8 -7.10(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.136
####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1048625'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 Eu2 N8 O32 S Zn4'
_chemical_formula_weight         1489.96

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   25.1496(13)
_cell_length_b                   9.6309(5)
_cell_length_c                   20.0039(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.9370(10)
_cell_angle_gamma                90.00
_cell_volume                     3768.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5858
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2888
_exptl_absorpt_coefficient_mu    5.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3536
_exptl_absorpt_correction_T_max  0.5598
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9486
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3415
_reflns_number_gt                3141
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0251P)²+15.7171P] 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         3415
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
Eu1 Eu 0.154849(9) 0.84926(2) 0.419562(12) 0.01308(7) Uani 1 1 d . . .
Zn1 Zn 0.35396(2) 0.27697(5) 0.31922(3) 0.01556(12) Uani 1 1 d . . .
Zn2 Zn 0.05142(2) 0.27878(5) 0.43981(3) 0.01971(12) Uani 1 1 d . . .
S1 S 0.0000 0.32446(15) 0.2500 0.0238(3) Uani 1 2 d S . .
N1 N 0.29846(17) 0.4477(3) 0.2984(2) 0.0170(7) Uani 1 1 d . . .
N2 N 0.22376(17) 0.6232(4) 0.2451(2) 0.0174(7) Uani 1 1 d . . .
N3 N 0.00256(16) 0.4578(3) 0.4225(2) 0.0170(7) Uani 1 1 d . . .
N4 N -0.06773(17) 0.6391(3) 0.3752(2) 0.0174(7) Uani 1 1 d . . .
C1 C 0.34097(18) 0.4199(4) 0.4452(2) 0.0141(8) Uani 1 1 d . . .
C2 C 0.29713(19) 0.4919(4) 0.3619(2) 0.0142(8) Uani 1 1 d . . .
C3 C 0.2537(2) 0.5281(4) 0.2302(3) 0.0198(9) Uani 1 1 d . . .
H3 H 0.2443 0.5184 0.1775 0.024 Uiso 1 1 calc R . .
C4 C 0.25061(19) 0.6017(4) 0.3292(3) 0.0150(8) Uani 1 1 d . . .
C5 C 0.22277(19) 0.6873(4) 0.3617(3) 0.0136(8) Uani 1 1 d . . .
C6 C 0.1100(2) 0.5564(4) 0.4678(3) 0.0197(9) Uani 1 1 d . . .
C7 C 0.0375(2) 0.5744(4) 0.4311(3) 0.0160(8) Uani 1 1 d . . .
C8 C -0.0596(2) 0.5021(4) 0.3891(3) 0.0196(9) Uani 1 1 d . . .
H8 H -0.0942 0.4434 0.3765 0.023 Uiso 1 1 calc R . .
C9 C -0.00581(19) 0.6867(4) 0.4016(3) 0.0159(8) Uani 1 1 d . . .
C10 C -0.0017(2) 0.8336(4) 0.3848(3) 0.0176(9) Uani 1 1 d . . .
O1 O 0.37716(15) 0.3208(3) 0.44918(19) 0.0226(7) Uani 1 1 d . . .
O2 O 0.34182(15) 0.4518(3) 0.50641(18) 0.0219(7) Uani 1 1 d . . .
O3 O 0.23839(14) 0.6703(3) 0.43470(17) 0.0170(6) Uani 1 1 d . . .
O4 O 0.17931(14) 0.7799(3) 0.31165(17) 0.0169(6) Uani 1 1 d . . .
O5 O 0.04946(15) 0.8814(3) 0.3965(2) 0.0307(8) Uani 1 1 d . . .
O6 O -0.05520(14) 0.9047(3) 0.3536(2) 0.0220(7) Uani 1 1 d . . .
O7 O 0.14785(14) 0.6590(3) 0.4868(2) 0.0249(7) Uani 1 1 d . . .
O8 O 0.13028(15) 0.4321(3) 0.4792(2) 0.0290(7) Uani 1 1 d . . .
O9 O 0.02550(17) 0.2296(3) 0.3236(2) 0.0303(8) Uani 1 1 d . . .
O10 O -0.05645(18) 0.4089(4) 0.2300(2) 0.0387(9) Uani 1 1 d . . .
O1W O 0.23018(15) 1.0245(3) 0.4302(2) 0.0266(7) Uani 1 1 d . . .
O2W O 0.08672(15) 1.0044(3) 0.2995(2) 0.0283(7) Uani 1 1 d . . .
O3W O 0.07160(15) 0.6855(3) 0.3006(2) 0.0291(7) Uani 1 1 d . . .
O4W O -0.02702(19) 0.1605(3) 0.4203(3) 0.0405(9) Uani 1 1 d . . .
O5W O 0.1950(2) 0.3029(4) 0.3921(3) 0.0653(13) Uani 1 1 d . . .
O6W O 0.8503(4) 0.2672(8) 0.2732(5) 0.131(3) Uani 1 1 d . . .


_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
Eu1 O7 2.344(3) . ?
Eu1 O2W 2.401(3) . ?
Eu1 O2 2.390(3) 7_566 ?
Eu1 O5 2.408(3) . ?
Eu1 O3 2.430(3) 7_566 ?
Eu1 O1W 2.444(3) . ?
Eu1 O3W 2.505(3) . ?
Eu1 O3 2.584(3) . ?
Eu1 O4 2.675(3) . ?
Eu1 Eu1 4.1903(4) 7_566 ?
Zn1 N1 2.024(3) . ?
Zn1 N4 2.031(3) 3_545 ?
Zn1 N2 2.123(3) 4_545 ?
Zn1 O4 2.191(3) 4_545 ?
Zn1 O6 2.287(3) 3_545 ?
Zn1 O1 2.317(3) . ?
Zn2 O1 2.016(3) 7_556 ?
Zn2 N3 2.017(3) . ?
Zn2 O9 2.037(3) . ?
Zn2 O4W 2.091(3) . ?
Zn2 O8 2.184(3) . ?
S1 O10 1.457(3) 2 ?
S1 O10 1.457(3) . ?
S1 O9 1.492(3) 2 ?
S1 O9 1.492(3) . ?
N1 C3 1.341(5) . ?
N1 C2 1.359(5) . ?
N2 C3 1.331(5) . ?
N2 C4 1.380(5) . ?
N2 Zn1 2.123(3) 4 ?
N3 C8 1.327(5) . ?
N3 C7 1.369(5) . ?
N4 C8 1.338(5) . ?
N4 C9 1.371(5) . ?
N4 Zn1 2.031(3) 3_455 ?
C1 O2 1.249(5) . ?
C1 O1 1.287(5) . ?
C1 C2 1.472(5) . ?
C2 C4 1.398(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.471(5) . ?
C5 O3 1.262(5) . ?
C5 O4 1.272(5) . ?
C6 O7 1.253(5) . ?
C6 O8 1.264(5) . ?
C6 C7 1.488(5) . ?
C7 C9 1.377(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.472(6) . ?
C10 O5 1.242(5) . ?
C10 O6 1.270(5) . ?
O1 Zn2 2.016(3) 7_556 ?
O2 Eu1 2.390(3) 7_566 ?
O3 Eu1 2.430(3) 7_566 ?
O4 Zn1 2.191(3) 4 ?
O6 Zn1 2.287(3) 3_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Eu1 O2W 142.82(10) . . ?
O7 Eu1 O2 104.91(11) . 7_566 ?
O2W Eu1 O2 81.16(10) . 7_566 ?
O7 Eu1 O5 74.91(10) . . ?
O2W Eu1 O5 73.80(11) . . ?
O2 Eu1 O5 67.76(11) 7_566 . ?
O7 Eu1 O3 71.09(10) . 7_566 ?
O2W Eu1 O3 143.54(10) . 7_566 ?
O2 Eu1 O3 74.74(9) 7_566 7_566 ?
O5 Eu1 O3 119.54(11) . 7_566 ?
O7 Eu1 O1W 145.41(10) . . ?
O2W Eu1 O1W 71.60(11) . . ?
O2 Eu1 O1W 70.67(10) 7_566 . ?
O5 Eu1 O1W 128.87(10) . . ?
O3 Eu1 O1W 74.78(10) 7_566 . ?
O7 Eu1 O3W 74.54(11) . . ?
O2W Eu1 O3W 78.25(11) . . ?
O2 Eu1 O3W 140.93(10) 7_566 . ?
O5 Eu1 O3W 74.73(11) . . ?
O3 Eu1 O3W 136.44(10) 7_566 . ?
O1W Eu1 O3W 131.07(11) . . ?
O7 Eu1 O3 76.11(10) . . ?
O2W Eu1 O3 123.27(10) . . ?
O2 Eu1 O3 138.82(9) 7_566 . ?
O5 Eu1 O3 145.51(10) . . ?
O3 Eu1 O3 66.65(10) 7_566 . ?
O1W Eu1 O3 85.51(10) . . ?
O3W Eu1 O3 79.85(10) . . ?
O7 Eu1 O4 113.96(10) . . ?
O2W Eu1 O4 74.29(9) . . ?
O2 Eu1 O4 139.80(9) 7_566 . ?
O5 Eu1 O4 131.41(11) . . ?
O3 Eu1 O4 107.92(9) 7_566 . ?
O1W Eu1 O4 71.58(10) . . ?
O3W Eu1 O4 63.57(10) . . ?
O3 Eu1 O4 49.12(8) . . ?
O7 Eu1 Eu1 70.37(7) . 7_566 ?
O2W Eu1 Eu1 143.59(8) . 7_566 ?
O2 Eu1 Eu1 108.15(7) 7_566 7_566 ?
O5 Eu1 Eu1 142.58(8) . 7_566 ?
O3 Eu1 Eu1 34.48(6) 7_566 7_566 ?
O1W Eu1 Eu1 78.43(7) . 7_566 ?
O3W Eu1 Eu1 108.16(8) . 7_566 ?
O3 Eu1 Eu1 32.17(6) . 7_566 ?
O4 Eu1 Eu1 76.99(6) . 7_566 ?
N1 Zn1 N4 161.68(14) . 3_545 ?
N1 Zn1 N2 100.87(13) . 4_545 ?
N4 Zn1 N2 94.75(13) 3_545 4_545 ?
N1 Zn1 O4 92.72(12) . 4_545 ?
N4 Zn1 O4 100.19(13) 3_545 4_545 ?
N2 Zn1 O4 76.74(11) 4_545 4_545 ?
N1 Zn1 O6 93.11(12) . 3_545 ?
N4 Zn1 O6 75.31(12) 3_545 3_545 ?
N2 Zn1 O6 157.35(12) 4_545 3_545 ?
O4 Zn1 O6 84.94(10) 4_545 3_545 ?
N1 Zn1 O1 74.79(12) . . ?
N4 Zn1 O1 91.59(12) 3_545 . ?
N2 Zn1 O1 107.05(12) 4_545 . ?
O4 Zn1 O1 167.36(10) 4_545 . ?
O6 Zn1 O1 93.71(11) 3_545 . ?
O1 Zn2 N3 128.38(13) 7_556 . ?
O1 Zn2 O9 124.83(12) 7_556 . ?
N3 Zn2 O9 106.21(13) . . ?
O1 Zn2 O4W 91.70(15) 7_556 . ?
N3 Zn2 O4W 91.85(14) . . ?
O9 Zn2 O4W 94.15(15) . . ?
O1 Zn2 O8 86.90(12) 7_556 . ?
N3 Zn2 O8 78.52(12) . . ?
O9 Zn2 O8 97.79(14) . . ?
O4W Zn2 O8 166.36(13) . . ?
O10 S1 O10 112.2(3) 2 . ?
O10 S1 O9 110.66(19) 2 2 ?
O10 S1 O9 109.29(19) . 2 ?
O10 S1 O9 109.29(19) 2 . ?
O10 S1 O9 110.66(19) . . ?
O9 S1 O9 104.5(3) 2 . ?
C3 N1 C2 105.7(3) . . ?
C3 N1 Zn1 135.1(3) . . ?
C2 N1 Zn1 118.7(3) . . ?
C3 N2 C4 104.9(3) . . ?
C3 N2 Zn1 141.2(3) . 4 ?
C4 N2 Zn1 113.7(3) . 4 ?
C8 N3 C7 105.1(3) . . ?
C8 N3 Zn2 139.4(3) . . ?
C7 N3 Zn2 114.0(2) . . ?
C8 N4 C9 105.2(3) . . ?
C8 N4 Zn1 136.7(3) . 3_455 ?
C9 N4 Zn1 117.8(3) . 3_455 ?
O2 C1 O1 123.1(4) . . ?
O2 C1 C2 122.3(3) . . ?
O1 C1 C2 114.6(3) . . ?
N1 C2 C4 107.8(3) . . ?
N1 C2 C1 118.1(3) . . ?
C4 C2 C1 134.2(4) . . ?
N2 C3 N1 113.7(4) . . ?
N2 C3 H3 123.1 . . ?
N1 C3 H3 123.1 . . ?
N2 C4 C2 107.9(3) . . ?
N2 C4 C5 116.8(3) . . ?
C2 C4 C5 135.1(4) . . ?
O3 C5 O4 119.4(4) . . ?
O3 C5 C4 123.4(4) . . ?
O4 C5 C4 117.2(4) . . ?
O7 C6 O8 123.3(4) . . ?
O7 C6 C7 121.3(4) . . ?
O8 C6 C7 115.4(4) . . ?
N3 C7 C9 108.5(3) . . ?
N3 C7 C6 117.2(3) . . ?
C9 C7 C6 134.2(4) . . ?
N3 C8 N4 113.5(4) . . ?
N3 C8 H8 123.2 . . ?
N4 C8 H8 123.2 . . ?
N4 C9 C7 107.7(4) . . ?
N4 C9 C10 117.3(3) . . ?
C7 C9 C10 134.6(4) . . ?
O5 C10 O6 123.0(4) . . ?
O5 C10 C9 121.7(4) . . ?
O6 C10 C9 115.2(4) . . ?
C1 O1 Zn2 121.8(3) . 7_556 ?
C1 O1 Zn1 113.4(2) . . ?
Zn2 O1 Zn1 124.82(13) 7_556 . ?
C1 O2 Eu1 141.0(3) . 7_566 ?
C5 O3 Eu1 134.7(2) . 7_566 ?
C5 O3 Eu1 98.0(2) . . ?
Eu1 O3 Eu1 113.35(10) 7_566 . ?
C5 O4 Zn1 115.2(2) . 4 ?
C5 O4 Eu1 93.4(2) . . ?
Zn1 O4 Eu1 149.17(12) 4 . ?
C10 O5 Eu1 150.9(3) . . ?
C10 O6 Zn1 114.0(3) . 3_455 ?
C6 O7 Eu1 139.3(3) . . ?
C6 O8 Zn2 113.8(3) . . ?
S1 O9 Zn2 127.92(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Zn1 N1 C3 139.8(5) 3_545 . . . ?
N2 Zn1 N1 C3 -72.2(4) 4_545 . . . ?
O4 Zn1 N1 C3 4.8(4) 4_545 . . . ?
O6 Zn1 N1 C3 89.9(4) 3_545 . . . ?
O1 Zn1 N1 C3 -177.1(4) . . . . ?
N4 Zn1 N1 C2 -48.7(6) 3_545 . . . ?
N2 Zn1 N1 C2 99.3(3) 4_545 . . . ?
O4 Zn1 N1 C2 176.3(3) 4_545 . . . ?
O6 Zn1 N1 C2 -98.6(3) 3_545 . . . ?
O1 Zn1 N1 C2 -5.6(3) . . . . ?
O1 Zn2 N3 C8 -111.7(4) 7_556 . . . ?
O9 Zn2 N3 C8 76.8(5) . . . . ?
O4W Zn2 N3 C8 -18.1(5) . . . . ?
O8 Zn2 N3 C8 171.7(5) . . . . ?
O1 Zn2 N3 C7 85.4(3) 7_556 . . . ?
O9 Zn2 N3 C7 -86.1(3) . . . . ?
O4W Zn2 N3 C7 179.0(3) . . . . ?
O8 Zn2 N3 C7 8.8(3) . . . . ?
C3 N1 C2 C4 -0.6(4) . . . . ?
Zn1 N1 C2 C4 -174.3(3) . . . . ?
C3 N1 C2 C1 178.9(3) . . . . ?
Zn1 N1 C2 C1 5.2(5) . . . . ?
O2 C1 C2 N1 -178.5(4) . . . . ?
O1 C1 C2 N1 0.5(5) . . . . ?
O2 C1 C2 C4 0.8(7) . . . . ?
O1 C1 C2 C4 179.8(4) . . . . ?
C4 N2 C3 N1 -0.8(5) . . . . ?
Zn1 N2 C3 N1 -173.9(3) 4 . . . ?
C2 N1 C3 N2 0.9(5) . . . . ?
Zn1 N1 C3 N2 173.1(3) . . . . ?
C3 N2 C4 C2 0.4(4) . . . . ?
Zn1 N2 C4 C2 175.6(2) 4 . . . ?
C3 N2 C4 C5 -175.9(3) . . . . ?
Zn1 N2 C4 C5 -0.6(4) 4 . . . ?
N1 C2 C4 N2 0.1(4) . . . . ?
C1 C2 C4 N2 -179.3(4) . . . . ?
N1 C2 C4 C5 175.4(4) . . . . ?
C1 C2 C4 C5 -4.0(8) . . . . ?
N2 C4 C5 O3 173.7(4) . . . . ?
C2 C4 C5 O3 -1.3(7) . . . . ?
N2 C4 C5 O4 -4.2(5) . . . . ?
C2 C4 C5 O4 -179.2(4) . . . . ?
C8 N3 C7 C9 -0.3(4) . . . . ?
Zn2 N3 C7 C9 168.3(3) . . . . ?
C8 N3 C7 C6 179.9(4) . . . . ?
Zn2 N3 C7 C6 -11.5(4) . . . . ?
O7 C6 C7 N3 -171.9(4) . . . . ?
O8 C6 C7 N3 7.0(6) . . . . ?
O7 C6 C7 C9 8.4(7) . . . . ?
O8 C6 C7 C9 -172.7(4) . . . . ?
C7 N3 C8 N4 0.1(5) . . . . ?
Zn2 N3 C8 N4 -163.8(3) . . . . ?
C9 N4 C8 N3 0.1(5) . . . . ?
Zn1 N4 C8 N3 173.9(3) 3_455 . . . ?
C8 N4 C9 C7 -0.3(5) . . . . ?
Zn1 N4 C9 C7 -175.5(3) 3_455 . . . ?
C8 N4 C9 C10 173.3(4) . . . . ?
Zn1 N4 C9 C10 -1.8(5) 3_455 . . . ?
N3 C7 C9 N4 0.4(5) . . . . ?
C6 C7 C9 N4 -179.9(4) . . . . ?
N3 C7 C9 C10 -171.7(4) . . . . ?
C6 C7 C9 C10 8.0(8) . . . . ?
N4 C9 C10 O5 -170.8(4) . . . . ?
C7 C9 C10 O5 0.7(8) . . . . ?
N4 C9 C10 O6 5.7(6) . . . . ?
C7 C9 C10 O6 177.2(4) . . . . ?
O2 C1 O1 Zn2 -7.9(5) . . . 7_556 ?
C2 C1 O1 Zn2 173.2(2) . . . 7_556 ?
O2 C1 O1 Zn1 174.0(3) . . . . ?
C2 C1 O1 Zn1 -4.9(4) . . . . ?
N1 Zn1 O1 C1 5.8(3) . . . . ?
N4 Zn1 O1 C1 173.4(3) 3_545 . . . ?
N2 Zn1 O1 C1 -91.1(3) 4_545 . . . ?
O4 Zn1 O1 C1 14.6(6) 4_545 . . . ?
O6 Zn1 O1 C1 98.0(3) 3_545 . . . ?
N1 Zn1 O1 Zn2 -172.2(2) . . . 7_556 ?
N4 Zn1 O1 Zn2 -4.60(19) 3_545 . . 7_556 ?
N2 Zn1 O1 Zn2 90.86(19) 4_545 . . 7_556 ?
O4 Zn1 O1 Zn2 -163.4(4) 4_545 . . 7_556 ?
O6 Zn1 O1 Zn2 -79.98(18) 3_545 . . 7_556 ?
O1 C1 O2 Eu1 136.7(3) . . . 7_566 ?
C2 C1 O2 Eu1 -44.4(6) . . . 7_566 ?
O4 C5 O3 Eu1 -131.3(3) . . . 7_566 ?
C4 C5 O3 Eu1 50.8(5) . . . 7_566 ?
O4 C5 O3 Eu1 3.3(4) . . . . ?
C4 C5 O3 Eu1 -174.5(3) . . . . ?
O7 Eu1 O3 C5 138.3(2) . . . . ?
O2W Eu1 O3 C5 -6.7(3) . . . . ?
O2 Eu1 O3 C5 -124.8(2) 7_566 . . . ?
O5 Eu1 O3 C5 104.7(3) . . . . ?
O3 Eu1 O3 C5 -146.6(3) 7_566 . . . ?
O1W Eu1 O3 C5 -71.3(2) . . . . ?
O3W Eu1 O3 C5 61.9(2) . . . . ?
O4 Eu1 O3 C5 -1.8(2) . . . . ?
Eu1 Eu1 O3 C5 -146.6(3) 7_566 . . . ?
O7 Eu1 O3 Eu1 -75.12(13) . . . 7_566 ?
O2W Eu1 O3 Eu1 139.87(12) . . . 7_566 ?
O2 Eu1 O3 Eu1 21.8(2) 7_566 . . 7_566 ?
O5 Eu1 O3 Eu1 -108.66(19) . . . 7_566 ?
O3 Eu1 O3 Eu1 0.0 7_566 . . 7_566 ?
O1W Eu1 O3 Eu1 75.34(12) . . . 7_566 ?
O3W Eu1 O3 Eu1 -151.54(13) . . . 7_566 ?
O4 Eu1 O3 Eu1 144.77(17) . . . 7_566 ?
O3 C5 O4 Zn1 -171.3(3) . . . 4 ?
C4 C5 O4 Zn1 6.7(4) . . . 4 ?
O3 C5 O4 Eu1 -3.2(4) . . . . ?
C4 C5 O4 Eu1 174.8(3) . . . . ?
O7 Eu1 O4 C5 -41.1(2) . . . . ?
O2W Eu1 O4 C5 177.5(2) . . . . ?
O2 Eu1 O4 C5 123.0(2) 7_566 . . . ?
O5 Eu1 O4 C5 -131.8(2) . . . . ?
O3 Eu1 O4 C5 35.6(2) 7_566 . . . ?
O1W Eu1 O4 C5 102.1(2) . . . . ?
O3W Eu1 O4 C5 -98.0(2) . . . . ?
O3 Eu1 O4 C5 1.8(2) . . . . ?
Eu1 Eu1 O4 C5 20.2(2) 7_566 . . . ?
O7 Eu1 O4 Zn1 117.5(2) . . . 4 ?
O2W Eu1 O4 Zn1 -23.8(2) . . . 4 ?
O2 Eu1 O4 Zn1 -78.3(3) 7_566 . . 4 ?
O5 Eu1 O4 Zn1 26.8(3) . . . 4 ?
O3 Eu1 O4 Zn1 -165.7(2) 7_566 . . 4 ?
O1W Eu1 O4 Zn1 -99.2(3) . . . 4 ?
O3W Eu1 O4 Zn1 60.7(2) . . . 4 ?
O3 Eu1 O4 Zn1 160.5(3) . . . 4 ?
Eu1 Eu1 O4 Zn1 178.8(3) 7_566 . . 4 ?
O6 C10 O5 Eu1 -161.1(4) . . . . ?
C9 C10 O5 Eu1 15.1(9) . . . . ?
O7 Eu1 O5 C10 -32.5(6) . . . . ?
O2W Eu1 O5 C10 127.2(7) . . . . ?
O2 Eu1 O5 C10 -145.9(7) 7_566 . . . ?
O3 Eu1 O5 C10 -89.9(6) 7_566 . . . ?
O1W Eu1 O5 C10 176.2(6) . . . . ?
O3W Eu1 O5 C10 45.3(6) . . . . ?
O3 Eu1 O5 C10 1.3(7) . . . . ?
O4 Eu1 O5 C10 76.4(7) . . . . ?
Eu1 Eu1 O5 C10 -54.8(7) 7_566 . . . ?
O5 C10 O6 Zn1 170.1(3) . . . 3_455 ?
C9 C10 O6 Zn1 -6.3(5) . . . 3_455 ?
O8 C6 O7 Eu1 118.6(4) . . . . ?
C7 C6 O7 Eu1 -62.5(6) . . . . ?
O2W Eu1 O7 C6 28.6(5) . . . . ?
O2 Eu1 O7 C6 123.7(4) 7_566 . . . ?
O5 Eu1 O7 C6 62.2(4) . . . . ?
O3 Eu1 O7 C6 -168.6(4) 7_566 . . . ?
O1W Eu1 O7 C6 -158.9(4) . . . . ?
O3W Eu1 O7 C6 -15.8(4) . . . . ?
O3 Eu1 O7 C6 -98.9(4) . . . . ?
O4 Eu1 O7 C6 -66.9(4) . . . . ?
Eu1 Eu1 O7 C6 -132.0(4) 7_566 . . . ?
O7 C6 O8 Zn2 179.6(3) . . . . ?
C7 C6 O8 Zn2 0.7(5) . . . . ?
O1 Zn2 O8 C6 -135.4(3) 7_556 . . . ?
N3 Zn2 O8 C6 -5.2(3) . . . . ?
O9 Zn2 O8 C6 99.8(3) . . . . ?
O4W Zn2 O8 C6 -51.0(7) . . . . ?
O10 S1 O9 Zn2 74.1(3) 2 . . . ?
O10 S1 O9 Zn2 -49.9(3) . . . . ?
O9 S1 O9 Zn2 -167.4(3) 2 . . . ?
O1 Zn2 O9 S1 -149.9(2) 7_556 . . . ?
N3 Zn2 O9 S1 22.0(3) . . . . ?
O4W Zn2 O9 S1 115.1(3) . . . . ?
O8 Zn2 O9 S1 -58.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1048626'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 Gd2 N8 O32 S Zn4'
_chemical_formula_weight         1500.54

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   25.1442(19)
_cell_length_b                   9.6068(7)
_cell_length_c                   19.9794(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.933(2)
_cell_angle_gamma                90.00
_cell_volume                     3754.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6158
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2896
_exptl_absorpt_coefficient_mu    6.182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3306
_exptl_absorpt_correction_T_max  0.5496
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9374
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3391
_reflns_number_gt                3129
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+16.9514P] 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         3391
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.004

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
Gd1 Gd 1.014764(3) 0.599265(8) 0.419874(4) 0.01217(2) Uani 1 1 d . . .
Zn1 Zn 0.784926(7) 0.52920(2) 0.181257(10) 0.01503(5) Uani 1 1 d . . .
Zn2 Zn 1.138031(8) 0.02887(2) 0.439943(10) 0.01882(6) Uani 1 1 d . . .
S1 S 1.0000 0.07417(7) 0.2500 0.02278(19) Uani 1 2 d S . .
O1 O 0.82203(5) 0.07148(13) 0.44915(6) 0.0215(4) Uani 1 1 d . . .
O2 O 0.91411(5) 0.20309(13) 0.50634(6) 0.0203(4) Uani 1 1 d . . .
O3 O 0.94679(5) 0.42095(12) 0.43486(6) 0.0167(3) Uani 1 1 d . . .
O5 O 1.09926(5) 0.18251(13) 0.47958(6) 0.0263(4) Uani 1 1 d . . .
O6 O 1.08926(5) 0.40994(13) 0.48708(6) 0.0250(4) Uani 1 1 d . . .
O7 O 1.09604(5) 0.63169(14) 0.39535(7) 0.0295(4) Uani 1 1 d . . .
O8 O 1.15902(5) 0.65622(13) 0.35385(6) 0.0219(3) Uani 1 1 d . . .
O9 O 1.04833(6) -0.02126(14) 0.32344(7) 0.0298(4) Uani 1 1 d . . .
O10 O 1.03619(6) 0.15852(15) 0.22972(7) 0.0368(4) Uani 1 1 d . . .
N1 N 0.74913(5) 0.20231(15) 0.29884(7) 0.0167(4) Uani 1 1 d . . .
N2 N 0.77096(6) 0.37777(15) 0.24580(7) 0.0165(4) Uani 1 1 d . . .
N3 N 1.16959(6) 0.20810(15) 0.42225(7) 0.0175(4) Uani 1 1 d . . .
N4 N 1.19240(6) 0.38957(15) 0.37412(7) 0.0173(4) Uani 1 1 d . . .
O1W O 0.97956(5) 0.43605(15) 0.30149(7) 0.0280(4) Uani 1 1 d . . .
O2W O 0.96348(5) 0.75398(14) 0.30056(6) 0.0273(4) Uani 1 1 d . . .
O3W O 0.95111(5) 0.77446(14) 0.43149(6) 0.0265(4) Uani 1 1 d . . .
O4W O 1.19772(6) -0.08993(15) 0.42082(9) 0.0425(5) Uani 1 1 d . . .
O5W O 0.94423(8) 0.0513(2) 0.38976(10) 0.0664(6) Uani 1 1 d . . .
O6W O 0.8284(2) 0.0200(5) 0.2290(3) 0.226(2) Uani 1 1 d . . .
C1 C 0.85385(6) 0.17183(17) 0.44528(8) 0.0142(4) Uani 1 1 d . . .
C2 C 0.81431(6) 0.24569(17) 0.36222(8) 0.0137(4) Uani 1 1 d . . .
C3 C 0.72538(7) 0.2836(2) 0.23092(9) 0.0202(5) Uani 1 1 d . . .
H3 H 0.6816 0.2755 0.1786 0.024 Uiso 1 1 calc R . .
C4 C 0.82875(7) 0.35468(17) 0.33007(8) 0.0141(4) Uani 1 1 d . . .
O4 O 0.88292(5) 0.53214(12) 0.31214(6) 0.0162(3) Uani 1 1 d . . .
C5 C 0.88926(6) 0.43993(17) 0.36173(8) 0.0122(4) Uani 1 1 d . . .
C6 C 1.10856(7) 0.30641(19) 0.46806(9) 0.0180(5) Uani 1 1 d . . .
C7 C 1.14374(6) 0.32438(18) 0.43104(8) 0.0151(4) Uani 1 1 d . . .
C8 C 1.19834(7) 0.25193(19) 0.38785(9) 0.0194(5) Uani 1 1 d . . .
H8 H 1.2201 0.1930 0.3749 0.023 Uiso 1 1 calc R . .
C9 C 1.15677(6) 0.43730(18) 0.40090(8) 0.0141(4) Uani 1 1 d . . .
C10 C 1.13599(7) 0.58429(18) 0.38405(9) 0.0160(5) Uani 1 1 d . . .


_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
Gd1 O6 2.3364(11) . ?
Gd1 O2W 2.3856(12) . ?
Gd1 O2 2.3797(11) 5_766 ?
Gd1 O7 2.4025(15) . ?
Gd1 O3 2.4228(12) 5_766 ?
Gd1 O3W 2.4321(14) . ?
Gd1 O1W 2.4909(13) . ?
Gd1 O3 2.5667(13) . ?
Gd1 O4 2.6591(9) . ?
Zn1 N1 2.0210(15) 4_655 ?
Zn1 N4 2.0350(16) 2_755 ?
Zn1 N2 2.1147(16) . ?
Zn1 O4 2.1936(8) . ?
Zn1 O8 2.2826(14) 2_755 ?
Zn1 O1 2.3194(9) 4_655 ?
Zn2 O1 2.0127(12) 5_756 ?
Zn2 N3 2.0179(15) . ?
Zn2 O9 2.0344(10) . ?
Zn2 O4W 2.1028(18) . ?
Zn2 O5 2.1741(14) . ?
S1 O10 1.4533(17) . ?
S1 O10 1.4534(17) 2_755 ?
S1 O9 1.4931(12) . ?
S1 O9 1.4931(12) 2_755 ?
O1 C1 1.286(2) . ?
O1 Zn2 2.0127(12) 5_756 ?
O1 Zn1 2.3194(9) 4_645 ?
O2 C1 1.2454(14) . ?
O2 Gd1 2.3797(11) 5_766 ?
O3 C5 1.2665(13) . ?
O3 Gd1 2.4228(12) 5_766 ?
O5 C6 1.262(2) . ?
O6 C6 1.265(2) . ?
O7 C10 1.246(2) . ?
O8 C10 1.271(2) . ?
O8 Zn1 2.2826(14) 2_755 ?
N1 C3 1.338(2) . ?
N1 C2 1.3620(16) . ?
N1 Zn1 2.0210(15) 4_645 ?
N2 C3 1.339(2) . ?
N2 C4 1.3859(15) . ?
N3 C8 1.340(3) . ?
N3 C7 1.358(2) . ?
N4 C8 1.340(2) . ?
N4 C9 1.379(3) . ?
N4 Zn1 2.0351(16) 2_755 ?
C1 C2 1.474(2) . ?
C2 C4 1.391(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.475(2) . ?
O4 C5 1.262(2) . ?
C6 C7 1.477(3) . ?
C7 C9 1.377(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.470(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Gd1 O2W 142.56(5) . . ?
O6 Gd1 O2 104.25(4) . 5_766 ?
O2W Gd1 O2 81.13(4) . 5_766 ?
O6 Gd1 O7 74.96(5) . . ?
O2W Gd1 O7 73.16(4) . . ?
O2 Gd1 O7 67.57(5) 5_766 . ?
O6 Gd1 O3 71.15(4) . 5_766 ?
O2W Gd1 O3 143.63(4) . 5_766 ?
O2 Gd1 O3 75.11(4) 5_766 5_766 ?
O7 Gd1 O3 120.30(4) . 5_766 ?
O6 Gd1 O3W 145.27(5) . . ?
O2W Gd1 O3W 71.90(5) . . ?
O2 Gd1 O3W 70.86(4) 5_766 . ?
O7 Gd1 O3W 128.67(5) . . ?
O3 Gd1 O3W 74.47(4) 5_766 . ?
O6 Gd1 O1W 74.57(4) . . ?
O2W Gd1 O1W 78.29(4) . . ?
O2 Gd1 O1W 140.42(5) 5_766 . ?
O7 Gd1 O1W 74.23(4) . . ?
O3 Gd1 O1W 136.32(4) 5_766 . ?
O3W Gd1 O1W 131.58(3) . . ?
O6 Gd1 O3 76.44(4) . . ?
O2W Gd1 O3 123.43(4) . . ?
O2 Gd1 O3 139.16(4) 5_766 . ?
O7 Gd1 O3 145.53(4) . . ?
O3 Gd1 O3 66.45(3) 5_766 . ?
O3W Gd1 O3 85.66(4) . . ?
O1W Gd1 O3 79.94(5) . . ?
O6 Gd1 O4 114.70(4) . . ?
O2W Gd1 O4 74.11(4) . . ?
O2 Gd1 O4 139.84(4) 5_766 . ?
O7 Gd1 O4 130.84(4) . . ?
O3 Gd1 O4 107.83(4) 5_766 . ?
O3W Gd1 O4 71.62(4) . . ?
O1W Gd1 O4 63.92(4) . . ?
O3 Gd1 O4 49.44(3) . . ?
N1 Zn1 N4 161.33(6) 4_655 2_755 ?
N1 Zn1 N2 101.12(6) 4_655 . ?
N4 Zn1 N2 95.09(6) 2_755 . ?
N1 Zn1 O4 92.99(4) 4_655 . ?
N4 Zn1 O4 99.67(4) 2_755 . ?
N2 Zn1 O4 76.97(4) . . ?
N1 Zn1 O8 92.31(6) 4_655 2_755 ?
N4 Zn1 O8 75.36(6) 2_755 2_755 ?
N2 Zn1 O8 157.88(4) . 2_755 ?
O4 Zn1 O8 84.92(4) . 2_755 ?
N1 Zn1 O1 75.01(4) 4_655 4_655 ?
N4 Zn1 O1 91.60(4) 2_755 4_655 ?
N2 Zn1 O1 106.61(5) . 4_655 ?
O4 Zn1 O1 167.89(5) . 4_655 ?
O8 Zn1 O1 93.73(4) 2_755 4_655 ?
O1 Zn2 N3 128.50(4) 5_756 . ?
O1 Zn2 O9 125.00(5) 5_756 . ?
N3 Zn2 O9 106.07(5) . . ?
O1 Zn2 O4W 91.19(6) 5_756 . ?
N3 Zn2 O4W 91.55(7) . . ?
O9 Zn2 O4W 93.92(6) . . ?
O1 Zn2 O5 87.24(5) 5_756 . ?
N3 Zn2 O5 78.48(6) . . ?
O9 Zn2 O5 98.56(5) . . ?
O4W Zn2 O5 165.77(5) . . ?
O10 S1 O10 112.23(13) . 2_755 ?
O10 S1 O9 110.54(8) . . ?
O10 S1 O9 109.51(8) 2_755 . ?
O10 S1 O9 109.51(8) . 2_755 ?
O10 S1 O9 110.54(8) 2_755 2_755 ?
O9 S1 O9 104.23(10) . 2_755 ?
C1 O1 Zn2 121.77(7) . 5_756 ?
C1 O1 Zn1 112.94(8) . 4_645 ?
Zn2 O1 Zn1 125.24(6) 5_756 4_645 ?
C1 O2 Gd1 141.01(11) . 5_766 ?
C5 O3 Gd1 134.43(13) . 5_766 ?
C5 O3 Gd1 97.52(11) . . ?
Gd1 O3 Gd1 113.55(3) 5_766 . ?
C6 O5 Zn2 113.39(13) . . ?
C6 O6 Gd1 139.43(10) . . ?
C10 O7 Gd1 151.11(12) . . ?
C10 O8 Zn1 114.13(11) . 2_755 ?
S1 O9 Zn2 127.70(8) . . ?
C3 N1 C2 105.89(14) . . ?
C3 N1 Zn1 134.88(9) . 4_645 ?
C2 N1 Zn1 118.68(10) . 4_645 ?
C3 N2 C4 105.03(14) . . ?
C3 N2 Zn1 140.95(9) . . ?
C4 N2 Zn1 113.69(11) . . ?
C8 N3 C7 105.31(15) . . ?
C8 N3 Zn2 139.12(13) . . ?
C7 N3 Zn2 113.97(13) . . ?
C8 N4 C9 105.36(16) . . ?
C8 N4 Zn1 136.77(14) . 2_755 ?
C9 N4 Zn1 117.65(11) . 2_755 ?
O2 C1 O1 122.81(14) . . ?
O2 C1 C2 122.10(16) . . ?
O1 C1 C2 115.07(11) . . ?
N1 C2 C4 108.18(12) . . ?
N1 C2 C1 117.75(15) . . ?
C4 C2 C1 134.06(12) . . ?
N1 C3 N2 113.27(11) . . ?
N1 C3 H3 123.4 . . ?
N2 C3 H3 123.4 . . ?
N2 C4 C2 107.63(12) . . ?
N2 C4 C5 116.33(15) . . ?
C2 C4 C5 135.91(11) . . ?
C5 O4 Zn1 114.83(8) . . ?
C5 O4 Gd1 93.23(7) . . ?
Zn1 O4 Gd1 149.67(6) . . ?
O4 C5 O3 119.73(14) . . ?
O4 C5 C4 117.74(10) . . ?
O3 C5 C4 122.49(15) . . ?
O5 C6 O6 122.46(19) . . ?
O5 C6 C7 116.08(17) . . ?
O6 C6 C7 121.46(17) . . ?
N3 C7 C9 109.07(17) . . ?
N3 C7 C6 117.04(16) . . ?
C9 C7 C6 133.89(17) . . ?
N4 C8 N3 112.85(17) . . ?
N4 C8 H8 123.6 . . ?
N3 C8 H8 123.6 . . ?
C7 C9 N4 107.40(15) . . ?
C7 C9 C10 135.19(18) . . ?
N4 C9 C10 117.06(16) . . ?
O7 C10 O8 123.16(16) . . ?
O7 C10 C9 121.39(17) . . ?
O8 C10 C9 115.38(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Gd1 O3 C5 -139.04(11) . . . . ?
O2W Gd1 O3 C5 6.00(12) . . . . ?
O2 Gd1 O3 C5 124.76(10) 5_766 . . . ?
O7 Gd1 O3 C5 -104.39(11) . . . . ?
O3 Gd1 O3 C5 145.88(13) 5_766 . . . ?
O3W Gd1 O3 C5 70.95(11) . . . . ?
O1W Gd1 O3 C5 -62.64(11) . . . . ?
O4 Gd1 O3 C5 1.52(10) . . . . ?
O6 Gd1 O3 Gd1 75.08(5) . . . 5_766 ?
O2W Gd1 O3 Gd1 -139.88(5) . . . 5_766 ?
O2 Gd1 O3 Gd1 -21.12(8) 5_766 . . 5_766 ?
O7 Gd1 O3 Gd1 109.73(6) . . . 5_766 ?
O3 Gd1 O3 Gd1 0.0 5_766 . . 5_766 ?
O3W Gd1 O3 Gd1 -74.93(5) . . . 5_766 ?
O1W Gd1 O3 Gd1 151.48(5) . . . 5_766 ?
O4 Gd1 O3 Gd1 -144.36(8) . . . 5_766 ?
O1 Zn2 O5 C6 135.18(8) 5_756 . . . ?
N3 Zn2 O5 C6 4.95(8) . . . . ?
O9 Zn2 O5 C6 -99.82(9) . . . . ?
O4W Zn2 O5 C6 51.2(2) . . . . ?
O2W Gd1 O6 C6 -29.2(2) . . . . ?
O2 Gd1 O6 C6 -123.25(18) 5_766 . . . ?
O7 Gd1 O6 C6 -61.66(18) . . . . ?
O3 Gd1 O6 C6 168.27(19) 5_766 . . . ?
O3W Gd1 O6 C6 159.90(16) . . . . ?
O1W Gd1 O6 C6 15.76(18) . . . . ?
O3 Gd1 O6 C6 98.88(18) . . . . ?
O4 Gd1 O6 C6 66.79(19) . . . . ?
O6 Gd1 O7 C10 31.05(18) . . . . ?
O2W Gd1 O7 C10 -129.04(18) . . . . ?
O2 Gd1 O7 C10 143.79(18) 5_766 . . . ?
O3 Gd1 O7 C10 88.07(18) 5_766 . . . ?
O3W Gd1 O7 C10 -177.89(17) . . . . ?
O1W Gd1 O7 C10 -46.80(18) . . . . ?
O3 Gd1 O7 C10 -3.9(2) . . . . ?
O4 Gd1 O7 C10 -78.81(18) . . . . ?
O10 S1 O9 Zn2 51.05(15) . . . . ?
O10 S1 O9 Zn2 -73.10(14) 2_755 . . . ?
O9 S1 O9 Zn2 168.62(17) 2_755 . . . ?
O1 Zn2 O9 S1 149.80(11) 5_756 . . . ?
N3 Zn2 O9 S1 -23.24(15) . . . . ?
O4W Zn2 O9 S1 -115.99(13) . . . . ?
O5 Zn2 O9 S1 57.16(13) . . . . ?
N1 Zn1 N2 C3 93.8(2) 4_655 . . . ?
N4 Zn1 N2 C3 -76.9(2) 2_755 . . . ?
O4 Zn1 N2 C3 -175.7(2) . . . . ?
O8 Zn1 N2 C3 -139.87(18) 2_755 . . . ?
O1 Zn1 N2 C3 16.3(2) 4_655 . . . ?
N1 Zn1 N2 C4 -94.19(13) 4_655 . . . ?
N4 Zn1 N2 C4 95.11(13) 2_755 . . . ?
O4 Zn1 N2 C4 -3.67(12) . . . . ?
O8 Zn1 N2 C4 32.2(2) 2_755 . . . ?
O1 Zn1 N2 C4 -171.69(12) 4_655 . . . ?
O1 Zn2 N3 C8 111.48(13) 5_756 . . . ?
O9 Zn2 N3 C8 -75.81(13) . . . . ?
O4W Zn2 N3 C8 18.73(12) . . . . ?
O5 Zn2 N3 C8 -171.51(12) . . . . ?
O1 Zn2 N3 C7 -85.74(10) 5_756 . . . ?
O9 Zn2 N3 C7 86.97(10) . . . . ?
O4W Zn2 N3 C7 -178.50(8) . . . . ?
O5 Zn2 N3 C7 -8.74(8) . . . . ?
Gd1 O2 C1 O1 -138.09(16) 5_766 . . . ?
Gd1 O2 C1 C2 43.4(3) 5_766 . . . ?
Zn2 O1 C1 O2 8.7(3) 5_756 . . . ?
Zn1 O1 C1 O2 -173.81(15) 4_645 . . . ?
Zn2 O1 C1 C2 -172.76(12) 5_756 . . . ?
Zn1 O1 C1 C2 4.8(2) 4_645 . . . ?
C3 N1 C2 C4 -0.2(2) . . . . ?
Zn1 N1 C2 C4 172.59(12) 4_645 . . . ?
C3 N1 C2 C1 -179.02(17) . . . . ?
Zn1 N1 C2 C1 -6.3(2) 4_645 . . . ?
O2 C1 C2 N1 178.90(17) . . . . ?
O1 C1 C2 N1 0.3(3) . . . . ?
O2 C1 C2 C4 0.4(3) . . . . ?
O1 C1 C2 C4 -178.2(2) . . . . ?
C2 N1 C3 N2 0.0(2) . . . . ?
Zn1 N1 C3 N2 -171.06(14) 4_645 . . . ?
C4 N2 C3 N1 0.2(2) . . . . ?
Zn1 N2 C3 N1 172.67(15) . . . . ?
C3 N2 C4 C2 -0.3(2) . . . . ?
Zn1 N2 C4 C2 -175.13(12) . . . . ?
C3 N2 C4 C5 176.24(16) . . . . ?
Zn1 N2 C4 C5 1.4(2) . . . . ?
N1 C2 C4 N2 0.3(2) . . . . ?
C1 C2 C4 N2 178.89(19) . . . . ?
N1 C2 C4 C5 -175.3(2) . . . . ?
C1 C2 C4 C5 3.3(4) . . . . ?
N1 Zn1 O4 C5 106.76(13) 4_655 . . . ?
N4 Zn1 O4 C5 -87.01(13) 2_755 . . . ?
N2 Zn1 O4 C5 6.03(13) . . . . ?
O8 Zn1 O4 C5 -161.19(13) 2_755 . . . ?
O1 Zn1 O4 C5 114.7(2) 4_655 . . . ?
N1 Zn1 O4 Gd1 -97.17(12) 4_655 . . . ?
N4 Zn1 O4 Gd1 69.07(12) 2_755 . . . ?
N2 Zn1 O4 Gd1 162.11(12) . . . . ?
O8 Zn1 O4 Gd1 -5.11(11) 2_755 . . . ?
O1 Zn1 O4 Gd1 -89.2(3) 4_655 . . . ?
O6 Gd1 O4 C5 41.32(12) . . . . ?
O2W Gd1 O4 C5 -177.63(11) . . . . ?
O2 Gd1 O4 C5 -123.50(11) 5_766 . . . ?
O7 Gd1 O4 C5 132.48(10) . . . . ?
O3 Gd1 O4 C5 -35.64(11) 5_766 . . . ?
O3W Gd1 O4 C5 -101.86(11) . . . . ?
O1W Gd1 O4 C5 97.86(11) . . . . ?
O3 Gd1 O4 C5 -1.51(10) . . . . ?
O6 Gd1 O4 Zn1 -117.05(11) . . . . ?
O2W Gd1 O4 Zn1 24.00(11) . . . . ?
O2 Gd1 O4 Zn1 78.13(14) 5_766 . . . ?
O7 Gd1 O4 Zn1 -25.90(14) . . . . ?
O3 Gd1 O4 Zn1 165.99(11) 5_766 . . . ?
O3W Gd1 O4 Zn1 99.77(12) . . . . ?
O1W Gd1 O4 Zn1 -60.51(11) . . . . ?
O3 Gd1 O4 Zn1 -159.88(14) . . . . ?
Zn1 O4 C5 O3 170.85(13) . . . . ?
Gd1 O4 C5 O3 2.68(17) . . . . ?
Zn1 O4 C5 C4 -7.2(2) . . . . ?
Gd1 O4 C5 C4 -175.33(14) . . . . ?
Gd1 O3 C5 O4 131.14(15) 5_766 . . . ?
Gd1 O3 C5 O4 -2.80(18) . . . . ?
Gd1 O3 C5 C4 -51.0(2) 5_766 . . . ?
Gd1 O3 C5 C4 175.11(15) . . . . ?
N2 C4 C5 O4 4.0(3) . . . . ?
C2 C4 C5 O4 179.3(2) . . . . ?
N2 C4 C5 O3 -173.95(17) . . . . ?
C2 C4 C5 O3 1.3(3) . . . . ?
Zn2 O5 C6 O6 179.82(8) . . . . ?
Zn2 O5 C6 C7 -0.36(12) . . . . ?
Gd1 O6 C6 O5 -118.03(17) . . . . ?
Gd1 O6 C6 C7 62.16(19) . . . . ?
C8 N3 C7 C9 0.56(12) . . . . ?
Zn2 N3 C7 C9 -167.85(8) . . . . ?
C8 N3 C7 C6 180.00(10) . . . . ?
Zn2 N3 C7 C6 11.59(12) . . . . ?
O5 C6 C7 N3 -7.38(15) . . . . ?
O6 C6 C7 N3 172.44(10) . . . . ?
O5 C6 C7 C9 171.88(12) . . . . ?
O6 C6 C7 C9 -8.3(2) . . . . ?
C9 N4 C8 N3 -0.56(13) . . . . ?
Zn1 N4 C8 N3 -174.75(8) 2_755 . . . ?
C7 N3 C8 N4 0.01(13) . . . . ?
Zn2 N3 C8 N4 163.72(9) . . . . ?
N3 C7 C9 N4 -0.91(13) . . . . ?
C6 C7 C9 N4 179.78(12) . . . . ?
N3 C7 C9 C10 171.69(13) . . . . ?
C6 C7 C9 C10 -7.6(2) . . . . ?
C8 N4 C9 C7 0.88(12) . . . . ?
Zn1 N4 C9 C7 176.39(7) 2_755 . . . ?
C8 N4 C9 C10 -173.27(10) . . . . ?
Zn1 N4 C9 C10 2.24(13) 2_755 . . . ?
Gd1 O7 C10 O8 163.58(12) . . . . ?
Gd1 O7 C10 C9 -13.1(2) . . . . ?
Zn1 O8 C10 O7 -169.54(10) 2_755 . . . ?
Zn1 O8 C10 C9 7.33(12) 2_755 . . . ?
C7 C9 C10 O7 -1.8(2) . . . . ?
N4 C9 C10 O7 170.26(11) . . . . ?
C7 C9 C10 O8 -178.74(13) . . . . ?
N4 C9 C10 O8 -6.67(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.130
