# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1432676'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C38 H27 N5 O6 S Zn'
_chemical_formula_sum            'C38 H27 N5 O6 S Zn'
_chemical_formula_weight         747.08

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/n

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

_cell_length_a                   7.4761(5)
_cell_length_b                   18.3130(14)
_cell_length_c                   25.1258(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.708(2)
_cell_angle_gamma                90.00
_cell_volume                     3432.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8483
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            25206
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         28.27
_reflns_number_total             8483
_reflns_number_gt                4340
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0669P)²+0.2863P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8483
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9028(5) -0.0487(2) 0.10133(15) 0.0396(9) Uani 1 1 d . . .
C2 C 1.0455(4) -0.1038(2) 0.08972(13) 0.0338(8) Uani 1 1 d . . .
C3 C 1.0904(5) -0.1584(2) 0.12499(15) 0.0459(10) Uani 1 1 d . . .
H3 H 1.0362 -0.1602 0.1573 0.055 Uiso 1 1 calc R . .
C4 C 1.2137(5) -0.2109(2) 0.11384(15) 0.0493(11) Uani 1 1 d . . .
H4 H 1.2426 -0.2479 0.1383 0.059 Uiso 1 1 calc R . .
C5 C 1.2942(5) -0.2082(2) 0.06616(14) 0.0383(9) Uani 1 1 d . . .
C6 C 1.2547(5) -0.1528(2) 0.03072(15) 0.0483(11) Uani 1 1 d . . .
H6 H 1.3128 -0.1502 -0.0008 0.058 Uiso 1 1 calc R . .
C7 C 1.1283(5) -0.1007(2) 0.04186(15) 0.0466(10) Uani 1 1 d . . .
H7 H 1.0990 -0.0638 0.0174 0.056 Uiso 1 1 calc R . .
C8 C 1.5501(5) -0.3105(2) 0.10631(16) 0.0438(10) Uani 1 1 d . . .
C9 C 1.4670(6) -0.3603(2) 0.13675(18) 0.0576(12) Uani 1 1 d . . .
H9 H 1.3506 -0.3754 0.1272 0.069 Uiso 1 1 calc R . .
C10 C 1.5574(6) -0.3878(2) 0.18173(19) 0.0585(12) Uani 1 1 d . . .
H10 H 1.5002 -0.4206 0.2032 0.070 Uiso 1 1 calc R . .
C11 C 1.7332(5) -0.3671(2) 0.19560(15) 0.0451(10) Uani 1 1 d . . .
C12 C 1.8138(5) -0.3175(2) 0.16394(17) 0.0520(11) Uani 1 1 d . . .
H12 H 1.9315 -0.3033 0.1726 0.062 Uiso 1 1 calc R . .
C13 C 1.7221(6) -0.2884(2) 0.11924(16) 0.0520(11) Uani 1 1 d . . .
H13 H 1.7769 -0.2543 0.0983 0.062 Uiso 1 1 calc R . .
C14 C 1.8350(6) -0.4015(2) 0.24318(17) 0.0523(11) Uani 1 1 d . . .
C15 C 0.4416(6) 0.0448(3) 0.06648(16) 0.0563(12) Uani 1 1 d . . .
H15 H 0.5121 0.0170 0.0451 0.068 Uiso 1 1 calc R . .
C16 C 0.2994(6) 0.0851(3) 0.04869(17) 0.0618(13) Uani 1 1 d . . .
H16 H 0.2543 0.0903 0.0135 0.074 Uiso 1 1 calc R . .
C17 C 0.3389(5) 0.0950(2) 0.13477(15) 0.0423(10) Uani 1 1 d . . .
H17 H 0.3233 0.1092 0.1697 0.051 Uiso 1 1 calc R . .
C18 C 0.0965(4) 0.1721(2) 0.09411(14) 0.0361(9) Uani 1 1 d . . .
C19 C -0.0222(5) 0.1705(2) 0.13368(15) 0.0408(9) Uani 1 1 d . . .
H19 H -0.0269 0.1304 0.1562 0.049 Uiso 1 1 calc R . .
C20 C -0.1350(5) 0.2299(2) 0.13935(15) 0.0407(9) Uani 1 1 d . . .
H20 H -0.2135 0.2299 0.1666 0.049 Uiso 1 1 calc R . .
C21 C -0.1325(4) 0.2894(2) 0.10496(15) 0.0367(9) Uani 1 1 d . . .
C22 C -0.0223(5) 0.2859(2) 0.06227(14) 0.0415(9) Uani 1 1 d . . .
H22 H -0.0273 0.3228 0.0368 0.050 Uiso 1 1 calc R . .
C23 C 0.0935(5) 0.2282(2) 0.05748(14) 0.0406(9) Uani 1 1 d . . .
H23 H 0.1695 0.2272 0.0296 0.049 Uiso 1 1 calc R . .
C24 C -0.3766(5) 0.3540(2) 0.14714(16) 0.0408(9) Uani 1 1 d . . .
C25 C -0.5196(5) 0.3069(2) 0.13942(17) 0.0515(11) Uani 1 1 d . . .
H25 H -0.5207 0.2721 0.1124 0.062 Uiso 1 1 calc R . .
C26 C -0.6614(5) 0.3114(2) 0.17200(17) 0.0489(11) Uani 1 1 d . . .
H26 H -0.7586 0.2800 0.1666 0.059 Uiso 1 1 calc R . .
C27 C -0.6593(5) 0.3625(2) 0.21251(15) 0.0390(9) Uani 1 1 d . . .
C28 C -0.5137(5) 0.4087(2) 0.22108(15) 0.0451(10) Uani 1 1 d . . .
H28 H -0.5099 0.4422 0.2490 0.054 Uiso 1 1 calc R . .
C29 C -0.3750(5) 0.4046(2) 0.18791(15) 0.0447(10) Uani 1 1 d . . .
H29 H -0.2784 0.4364 0.1930 0.054 Uiso 1 1 calc R . .
C30 C -0.9252(5) 0.3166(2) 0.25979(17) 0.0517(11) Uani 1 1 d . . .
H30 H -0.9194 0.2671 0.2519 0.062 Uiso 1 1 calc R . .
C31 C -1.0469(5) 0.3497(2) 0.28852(16) 0.0505(11) Uani 1 1 d . . .
H31 H -1.1406 0.3265 0.3042 0.061 Uiso 1 1 calc R . .
C32 C -0.8700(5) 0.4331(2) 0.26371(15) 0.0448(10) Uani 1 1 d . . .
H32 H -0.8173 0.4784 0.2584 0.054 Uiso 1 1 calc R . .
C33 C -0.1764(6) 0.4221(2) 0.09305(16) 0.0500(11) Uani 1 1 d . . .
C34 C -0.2976(7) 0.4674(3) 0.06563(18) 0.0705(14) Uani 1 1 d . . .
H34 H -0.4159 0.4526 0.0587 0.085 Uiso 1 1 calc R . .
C35 C -0.2417(13) 0.5349(4) 0.0485(2) 0.103(2) Uani 1 1 d . . .
H35 H -0.3246 0.5658 0.0309 0.124 Uiso 1 1 calc R . .
C36 C -0.0722(15) 0.5569(4) 0.0565(3) 0.124(3) Uani 1 1 d . . .
H36 H -0.0377 0.6023 0.0442 0.148 Uiso 1 1 calc R . .
C37 C 0.0490(11) 0.5131(4) 0.0823(3) 0.108(2) Uani 1 1 d . . .
H37 H 0.1677 0.5281 0.0873 0.130 Uiso 1 1 calc R . .
C38 C -0.0021(7) 0.4450(3) 0.1019(2) 0.0716(14) Uani 1 1 d . . .
H38 H 0.0814 0.4156 0.1207 0.086 Uiso 1 1 calc R . .
N1 N 0.4669(4) 0.05088(17) 0.12065(12) 0.0400(8) Uani 1 1 d . . .
N2 N 0.2348(4) 0.11671(17) 0.09262(11) 0.0378(7) Uani 1 1 d . . .
N3 N -0.2337(4) 0.35301(18) 0.11227(13) 0.0453(8) Uani 1 1 d . . .
N4 N -0.8103(4) 0.37033(17) 0.24418(12) 0.0412(8) Uani 1 1 d . . .
N5 N -1.0116(4) 0.42344(18) 0.29114(12) 0.0426(8) Uani 1 1 d . . .
O1 O 0.8545(4) -0.00297(18) 0.06855(12) 0.0739(10) Uani 1 1 d . . .
O2 O 0.8387(4) -0.05664(18) 0.14623(11) 0.0646(9) Uani 1 1 d . . .
O3 O 1.7368(4) -0.43687(17) 0.27468(11) 0.0608(8) Uani 1 1 d . . .
O4 O 1.9984(4) -0.39644(19) 0.24869(12) 0.0745(10) Uani 1 1 d . . .
O5 O 1.3205(5) -0.33984(19) 0.02794(13) 0.0845(11) Uani 1 1 d . . .
O6 O 1.5597(5) -0.2505(2) 0.01332(13) 0.0894(13) Uani 1 1 d . . .
S1 S 1.43397(16) -0.28020(7) 0.04714(4) 0.0560(3) Uani 1 1 d . . .
Zn1 Zn 0.64544(5) 0.00184(2) 0.170273(16) 0.03613(13) 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
C1 O1 1.213(4) . ?
C1 O2 1.262(4) . ?
C1 C2 1.510(5) . ?
C2 C3 1.365(5) . ?
C2 C7 1.389(5) . ?
C3 C4 1.373(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(5) . ?
C5 S1 1.767(4) . ?
C6 C7 1.384(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.365(6) . ?
C8 C13 1.367(5) . ?
C8 S1 1.762(4) . ?
C9 C10 1.374(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(5) . ?
C11 C14 1.512(5) . ?
C12 C13 1.384(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.224(5) . ?
C14 O3 1.289(5) . ?
C15 C16 1.347(5) . ?
C15 N1 1.366(5) . ?
C15 H15 0.9300 . ?
C16 N2 1.362(5) . ?
C16 H16 0.9300 . ?
C17 N1 1.318(4) . ?
C17 N2 1.334(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(5) . ?
C18 C23 1.380(5) . ?
C18 N2 1.450(4) . ?
C19 C20 1.390(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(5) . ?
C21 N3 1.408(4) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.378(5) . ?
C24 C29 1.381(5) . ?
C24 N3 1.425(4) . ?
C25 C26 1.383(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(5) . ?
C27 N4 1.430(4) . ?
C28 C29 1.374(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.343(5) . ?
C30 N4 1.380(5) . ?
C30 H30 0.9300 . ?
C31 N5 1.376(5) . ?
C31 H31 0.9300 . ?
C32 N5 1.312(4) . ?
C32 N4 1.339(5) . ?
C32 H32 0.9300 . ?
C33 C38 1.373(6) . ?
C33 C34 1.379(6) . ?
C33 N3 1.430(5) . ?
C34 C35 1.383(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.332(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.345(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.402(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
N1 Zn1 1.982(3) . ?
N5 Zn1 2.032(3) 2_455 ?
O2 Zn1 1.927(3) . ?
O3 Zn1 1.947(3) 2_745 ?
O5 S1 1.447(4) . ?
O6 S1 1.416(3) . ?
Zn1 O3 1.947(3) 2_755 ?
Zn1 N5 2.032(3) 2_445 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 125.0(4) . . ?
O1 C1 C2 120.9(3) . . ?
O2 C1 C2 114.1(3) . . ?
C3 C2 C7 119.2(3) . . ?
C3 C2 C1 120.8(3) . . ?
C7 C2 C1 120.0(3) . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 S1 118.9(3) . . ?
C4 C5 S1 120.5(3) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 119.7(3) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C9 C8 C13 121.3(4) . . ?
C9 C8 S1 117.8(3) . . ?
C13 C8 S1 120.8(3) . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 C14 121.1(4) . . ?
C10 C11 C14 120.3(4) . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 119.2(4) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
O4 C14 O3 124.9(4) . . ?
O4 C14 C11 120.4(4) . . ?
O3 C14 C11 114.7(4) . . ?
C16 C15 N1 110.0(3) . . ?
C16 C15 H15 125.0 . . ?
N1 C15 H15 125.0 . . ?
C15 C16 N2 106.1(4) . . ?
C15 C16 H16 126.9 . . ?
N2 C16 H16 126.9 . . ?
N1 C17 N2 111.4(3) . . ?
N1 C17 H17 124.3 . . ?
N2 C17 H17 124.3 . . ?
C19 C18 C23 120.9(3) . . ?
C19 C18 N2 119.9(3) . . ?
C23 C18 N2 119.0(3) . . ?
C18 C19 C20 118.8(4) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 118.3(3) . . ?
C20 C21 N3 122.6(3) . . ?
C22 C21 N3 119.1(3) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C18 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
C25 C24 C29 119.6(4) . . ?
C25 C24 N3 120.7(4) . . ?
C29 C24 N3 119.6(3) . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 N4 120.4(3) . . ?
C28 C27 N4 119.5(3) . . ?
C29 C28 C27 119.2(4) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C24 121.1(4) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C31 C30 N4 106.7(4) . . ?
C31 C30 H30 126.7 . . ?
N4 C30 H30 126.7 . . ?
C30 C31 N5 109.6(3) . . ?
C30 C31 H31 125.2 . . ?
N5 C31 H31 125.2 . . ?
N5 C32 N4 112.1(3) . . ?
N5 C32 H32 124.0 . . ?
N4 C32 H32 124.0 . . ?
C38 C33 C34 118.9(5) . . ?
C38 C33 N3 121.1(4) . . ?
C34 C33 N3 119.9(4) . . ?
C33 C34 C35 119.4(6) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 121.8(7) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 119.8(7) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.6(7) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 119.5(6) . . ?
C33 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C17 N1 C15 105.2(3) . . ?
C17 N1 Zn1 125.4(2) . . ?
C15 N1 Zn1 129.3(2) . . ?
C17 N2 C16 107.3(3) . . ?
C17 N2 C18 124.6(3) . . ?
C16 N2 C18 127.5(3) . . ?
C21 N3 C24 121.4(3) . . ?
C21 N3 C33 120.9(3) . . ?
C24 N3 C33 116.6(3) . . ?
C32 N4 C30 106.3(3) . . ?
C32 N4 C27 125.8(3) . . ?
C30 N4 C27 127.9(3) . . ?
C32 N5 C31 105.5(3) . . ?
C32 N5 Zn1 126.4(3) . 2_455 ?
C31 N5 Zn1 128.1(2) . 2_455 ?
C1 O2 Zn1 123.5(3) . . ?
C14 O3 Zn1 118.5(3) . 2_745 ?
O6 S1 O5 119.2(2) . . ?
O6 S1 C8 108.5(2) . . ?
O5 S1 C8 106.9(2) . . ?
O6 S1 C5 107.6(2) . . ?
O5 S1 C5 107.99(19) . . ?
C8 S1 C5 105.92(18) . . ?
O2 Zn1 O3 103.26(14) . 2_755 ?
O2 Zn1 N1 122.88(12) . . ?
O3 Zn1 N1 116.16(13) 2_755 . ?
O2 Zn1 N5 99.16(13) . 2_445 ?
O3 Zn1 N5 106.41(13) 2_755 2_445 ?
N1 Zn1 N5 106.73(13) . 2_445 ?

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
O1 C1 C2 C3 -175.1(4) . . . . ?
O2 C1 C2 C3 2.9(5) . . . . ?
O1 C1 C2 C7 2.6(6) . . . . ?
O2 C1 C2 C7 -179.4(4) . . . . ?
C7 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 176.9(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C3 C4 C5 S1 -172.8(3) . . . . ?
C4 C5 C6 C7 -2.4(6) . . . . ?
S1 C5 C6 C7 171.9(3) . . . . ?
C5 C6 C7 C2 1.8(6) . . . . ?
C3 C2 C7 C6 -0.1(6) . . . . ?
C1 C2 C7 C6 -177.9(4) . . . . ?
C13 C8 C9 C10 1.1(7) . . . . ?
S1 C8 C9 C10 176.8(3) . . . . ?
C8 C9 C10 C11 -1.9(7) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C9 C10 C11 C14 -176.0(4) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C14 C11 C12 C13 177.5(4) . . . . ?
C9 C8 C13 C12 0.3(6) . . . . ?
S1 C8 C13 C12 -175.2(3) . . . . ?
C11 C12 C13 C8 -1.0(6) . . . . ?
C12 C11 C14 O4 -13.7(6) . . . . ?
C10 C11 C14 O4 163.5(4) . . . . ?
C12 C11 C14 O3 168.5(4) . . . . ?
C10 C11 C14 O3 -14.3(6) . . . . ?
N1 C15 C16 N2 -0.1(6) . . . . ?
C23 C18 C19 C20 -5.9(6) . . . . ?
N2 C18 C19 C20 170.1(3) . . . . ?
C18 C19 C20 C21 1.7(6) . . . . ?
C19 C20 C21 C22 4.3(6) . . . . ?
C19 C20 C21 N3 -174.4(3) . . . . ?
C20 C21 C22 C23 -6.3(5) . . . . ?
N3 C21 C22 C23 172.5(3) . . . . ?
C21 C22 C23 C18 2.3(6) . . . . ?
C19 C18 C23 C22 3.9(6) . . . . ?
N2 C18 C23 C22 -172.1(3) . . . . ?
C29 C24 C25 C26 1.1(6) . . . . ?
N3 C24 C25 C26 -176.6(4) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C25 C26 C27 N4 176.2(4) . . . . ?
C26 C27 C28 C29 1.9(6) . . . . ?
N4 C27 C28 C29 -175.1(3) . . . . ?
C27 C28 C29 C24 -1.6(6) . . . . ?
C25 C24 C29 C28 0.1(6) . . . . ?
N3 C24 C29 C28 177.7(4) . . . . ?
N4 C30 C31 N5 0.3(5) . . . . ?
C38 C33 C34 C35 -1.0(7) . . . . ?
N3 C33 C34 C35 178.3(4) . . . . ?
C33 C34 C35 C36 1.8(9) . . . . ?
C34 C35 C36 C37 -0.7(12) . . . . ?
C35 C36 C37 C38 -1.2(11) . . . . ?
C34 C33 C38 C37 -0.8(7) . . . . ?
N3 C33 C38 C37 179.9(4) . . . . ?
C36 C37 C38 C33 2.0(9) . . . . ?
N2 C17 N1 C15 0.2(5) . . . . ?
N2 C17 N1 Zn1 -177.0(2) . . . . ?
C16 C15 N1 C17 0.0(5) . . . . ?
C16 C15 N1 Zn1 177.0(3) . . . . ?
N1 C17 N2 C16 -0.3(5) . . . . ?
N1 C17 N2 C18 -172.1(3) . . . . ?
C15 C16 N2 C17 0.2(5) . . . . ?
C15 C16 N2 C18 171.8(4) . . . . ?
C19 C18 N2 C17 -46.3(5) . . . . ?
C23 C18 N2 C17 129.7(4) . . . . ?
C19 C18 N2 C16 143.5(4) . . . . ?
C23 C18 N2 C16 -40.5(6) . . . . ?
C20 C21 N3 C24 -15.5(6) . . . . ?
C22 C21 N3 C24 165.8(3) . . . . ?
C20 C21 N3 C33 152.7(4) . . . . ?
C22 C21 N3 C33 -26.0(5) . . . . ?
C25 C24 N3 C21 -58.3(5) . . . . ?
C29 C24 N3 C21 124.1(4) . . . . ?
C25 C24 N3 C33 133.0(4) . . . . ?
C29 C24 N3 C33 -44.6(5) . . . . ?
C38 C33 N3 C21 -46.6(6) . . . . ?
C34 C33 N3 C21 134.0(4) . . . . ?
C38 C33 N3 C24 122.1(4) . . . . ?
C34 C33 N3 C24 -57.2(5) . . . . ?
N5 C32 N4 C30 1.0(5) . . . . ?
N5 C32 N4 C27 179.7(3) . . . . ?
C31 C30 N4 C32 -0.8(5) . . . . ?
C31 C30 N4 C27 -179.4(4) . . . . ?
C26 C27 N4 C32 -144.2(4) . . . . ?
C28 C27 N4 C32 32.8(6) . . . . ?
C26 C27 N4 C30 34.2(6) . . . . ?
C28 C27 N4 C30 -148.7(4) . . . . ?
N4 C32 N5 C31 -0.9(5) . . . . ?
N4 C32 N5 Zn1 178.4(2) . . . 2_455 ?
C30 C31 N5 C32 0.3(5) . . . . ?
C30 C31 N5 Zn1 -178.9(3) . . . 2_455 ?
O1 C1 O2 Zn1 1.6(6) . . . . ?
C2 C1 O2 Zn1 -176.3(2) . . . . ?
O4 C14 O3 Zn1 -8.8(6) . . . 2_745 ?
C11 C14 O3 Zn1 168.9(2) . . . 2_745 ?
C9 C8 S1 O6 -160.0(3) . . . . ?
C13 C8 S1 O6 15.7(4) . . . . ?
C9 C8 S1 O5 -30.3(4) . . . . ?
C13 C8 S1 O5 145.4(3) . . . . ?
C9 C8 S1 C5 84.6(4) . . . . ?
C13 C8 S1 C5 -99.7(4) . . . . ?
C6 C5 S1 O6 33.3(4) . . . . ?
C4 C5 S1 O6 -152.4(3) . . . . ?
C6 C5 S1 O5 -96.6(4) . . . . ?
C4 C5 S1 O5 77.7(4) . . . . ?
C6 C5 S1 C8 149.2(3) . . . . ?
C4 C5 S1 C8 -36.4(4) . . . . ?
C1 O2 Zn1 O3 -108.8(3) . . . 2_755 ?
C1 O2 Zn1 N1 25.0(4) . . . . ?
C1 O2 Zn1 N5 141.8(3) . . . 2_445 ?
C17 N1 Zn1 O2 -175.6(3) . . . . ?
C15 N1 Zn1 O2 7.9(4) . . . . ?
C17 N1 Zn1 O3 -47.2(4) . . . 2_755 ?
C15 N1 Zn1 O3 136.3(4) . . . 2_755 ?
C17 N1 Zn1 N5 71.3(3) . . . 2_445 ?
C15 N1 Zn1 N5 -105.2(4) . . . 2_445 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1432677'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C36 H25 N5 O4 Zn'
_chemical_formula_sum            'C36 H25 N5 O4 Zn'
_chemical_formula_weight         656.98

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/n

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

_cell_length_a                   12.2467(19)
_cell_length_b                   19.625(3)
_cell_length_c                   13.998(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.063(4)
_cell_angle_gamma                90.00
_cell_volume                     3338.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8114
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            24134
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         28.14
_reflns_number_total             8114
_reflns_number_gt                4079
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.1358P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8114
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2451
_refine_ls_wR_factor_gt          0.1879
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5729(4) 0.1942(2) -0.1243(4) 0.0333(11) Uani 1 1 d . . .
C2 C 0.5031(4) 0.1753(3) -0.2035(4) 0.0409(13) Uani 1 1 d . . .
H2 H 0.4877 0.1293 -0.2135 0.049 Uiso 1 1 calc R . .
C3 C 0.4539(4) 0.2227(3) -0.2701(4) 0.0453(13) Uani 1 1 d . . .
H3 H 0.4084 0.2077 -0.3241 0.054 Uiso 1 1 calc R . .
C4 C 0.4721(4) 0.2910(3) -0.2564(4) 0.0407(13) Uani 1 1 d . . .
C5 C 0.5497(4) 0.3136(2) -0.1782(4) 0.0394(12) Uani 1 1 d . . .
C6 C 0.6022(4) 0.2650(3) -0.1115(4) 0.0384(12) Uani 1 1 d . . .
C7 C 0.6770(6) 0.2903(3) -0.0348(5) 0.0646(19) Uani 1 1 d . . .
H7 H 0.7115 0.2603 0.0108 0.078 Uiso 1 1 calc R . .
C8 C 0.6987(8) 0.3578(4) -0.0273(6) 0.095(3) Uani 1 1 d . . .
H8 H 0.7471 0.3735 0.0244 0.114 Uiso 1 1 calc R . .
C9 C 0.6499(7) 0.4051(3) -0.0958(6) 0.081(2) Uani 1 1 d . . .
H9 H 0.6694 0.4509 -0.0915 0.097 Uiso 1 1 calc R . .
C10 C 0.5763(6) 0.3835(3) -0.1661(5) 0.0645(19) Uani 1 1 d . . .
H10 H 0.5410 0.4150 -0.2089 0.077 Uiso 1 1 calc R . .
C11 C 0.6084(4) 0.1400(2) -0.0522(4) 0.0354(11) Uani 1 1 d . . .
C12 C 0.4095(4) 0.3417(3) -0.3234(4) 0.0438(14) Uani 1 1 d . . .
C13 C 0.8759(5) -0.0199(3) 0.0550(5) 0.0488(15) Uani 1 1 d . . .
H13 H 0.9365 0.0080 0.0722 0.059 Uiso 1 1 calc R . .
C14 C 0.8794(5) -0.0823(3) 0.0152(5) 0.0549(16) Uani 1 1 d . . .
H14 H 0.9415 -0.1054 0.0005 0.066 Uiso 1 1 calc R . .
C15 C 0.7096(4) -0.0556(2) 0.0330(4) 0.0369(12) Uani 1 1 d . . .
H15 H 0.6336 -0.0580 0.0319 0.044 Uiso 1 1 calc R . .
C16 C 0.7342(4) -0.1686(3) -0.0438(4) 0.0437(13) Uani 1 1 d . . .
C17 C 0.7826(5) -0.1938(3) -0.1184(5) 0.0627(19) Uani 1 1 d . . .
H17 H 0.8395 -0.1699 -0.1416 0.075 Uiso 1 1 calc R . .
C18 C 0.7473(5) -0.2545(3) -0.1593(6) 0.065(2) Uani 1 1 d . . .
H18 H 0.7808 -0.2716 -0.2104 0.078 Uiso 1 1 calc R . .
C19 C 0.6629(4) -0.2910(3) -0.1263(5) 0.0525(16) Uani 1 1 d . . .
C20 C 0.6149(5) -0.2652(3) -0.0504(5) 0.063(2) Uani 1 1 d . . .
H20 H 0.5581 -0.2891 -0.0271 0.076 Uiso 1 1 calc R . .
C21 C 0.6501(5) -0.2041(3) -0.0082(5) 0.0603(19) Uani 1 1 d . . .
H21 H 0.6177 -0.1870 0.0435 0.072 Uiso 1 1 calc R . .
C22 C 0.7067(5) -0.4033(3) -0.1860(5) 0.0510(16) Uani 1 1 d . . .
C23 C 0.6980(5) -0.4400(3) -0.2687(5) 0.0578(17) Uani 1 1 d . . .
H23 H 0.6376 -0.4339 -0.3151 0.069 Uiso 1 1 calc R . .
C24 C 0.7798(5) -0.4869(3) -0.2843(5) 0.0578(17) Uani 1 1 d . . .
H24 H 0.7721 -0.5128 -0.3404 0.069 Uiso 1 1 calc R . .
C25 C 0.8691(5) -0.4953(3) -0.2200(5) 0.0492(15) Uani 1 1 d . . .
C26 C 0.8790(5) -0.4582(3) -0.1356(5) 0.0639(18) Uani 1 1 d . . .
H26 H 0.9402 -0.4639 -0.0900 0.077 Uiso 1 1 calc R . .
C27 C 0.7979(5) -0.4126(3) -0.1193(5) 0.0636(18) Uani 1 1 d . . .
H27 H 0.8048 -0.3876 -0.0623 0.076 Uiso 1 1 calc R . .
C28 C 1.0163(4) -0.5347(3) -0.3128(4) 0.0428(13) Uani 1 1 d . . .
H28 H 1.0004 -0.5041 -0.3633 0.051 Uiso 1 1 calc R . .
C29 C 1.0932(7) -0.6130(4) -0.2218(6) 0.083(3) Uani 1 1 d . . .
H29 H 1.1410 -0.6475 -0.1981 0.100 Uiso 1 1 calc R . .
C30 C 1.0081(7) -0.5905(4) -0.1791(6) 0.096(3) Uani 1 1 d . . .
H30 H 0.9870 -0.6055 -0.1211 0.115 Uiso 1 1 calc R . .
C31 C 0.5135(5) -0.3693(3) -0.1909(5) 0.0563(17) Uani 1 1 d . . .
C32 C 0.4733(5) -0.4313(3) -0.1717(6) 0.075(2) Uani 1 1 d . . .
H32 H 0.5208 -0.4647 -0.1439 0.091 Uiso 1 1 calc R . .
C33 C 0.3626(6) -0.4458(4) -0.1928(7) 0.091(3) Uani 1 1 d . . .
H33 H 0.3355 -0.4888 -0.1803 0.109 Uiso 1 1 calc R . .
C34 C 0.2948(7) -0.3966(6) -0.2317(8) 0.100(3) Uani 1 1 d . . .
H34 H 0.2201 -0.4057 -0.2462 0.120 Uiso 1 1 calc R . .
C35 C 0.3330(7) -0.3351(6) -0.2497(7) 0.102(3) Uani 1 1 d . . .
H35 H 0.2842 -0.3016 -0.2751 0.122 Uiso 1 1 calc R . .
C36 C 0.4417(6) -0.3206(4) -0.2319(6) 0.074(2) Uani 1 1 d . . .
H36 H 0.4677 -0.2779 -0.2473 0.089 Uiso 1 1 calc R . .
N1 N 0.7695(3) -0.0040(2) 0.0662(3) 0.0365(10) Uani 1 1 d . . .
N2 N 0.7712(4) -0.1050(2) 0.0007(4) 0.0409(11) Uani 1 1 d . . .
N3 N 0.6273(4) -0.3547(2) -0.1693(5) 0.0619(16) Uani 1 1 d . . .
N4 N 0.9578(4) -0.5405(2) -0.2388(4) 0.0527(13) Uani 1 1 d . . .
N5 N 1.0997(4) -0.5779(2) -0.3054(4) 0.0458(11) Uani 1 1 d . . .
O1 O 0.6963(3) 0.1505(2) 0.0060(3) 0.0607(12) Uani 1 1 d . . .
O2 O 0.5534(3) 0.08747(18) -0.0490(3) 0.0477(9) Uani 1 1 d . . .
O3 O 0.4408(4) 0.3556(3) -0.3985(4) 0.107(2) Uani 1 1 d . . .
O4 O 0.3250(3) 0.3656(2) -0.2963(3) 0.0575(11) Uani 1 1 d . . .
Zn1 Zn 0.72092(4) 0.08659(3) 0.11078(4) 0.0339(2) 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
C1 C2 1.365(7) . ?
C1 C6 1.441(7) . ?
C1 C11 1.493(7) . ?
C2 C3 1.400(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.429(8) . ?
C4 C12 1.511(7) . ?
C5 C10 1.414(8) . ?
C5 C6 1.431(7) . ?
C6 C7 1.413(8) . ?
C7 C8 1.353(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.320(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 O2 1.235(6) . ?
C11 O1 1.285(6) . ?
C12 O3 1.195(7) . ?
C12 O4 1.237(6) . ?
C13 C14 1.349(8) . ?
C13 N1 1.368(7) . ?
C13 H13 0.9300 . ?
C14 N2 1.388(7) . ?
C14 H14 0.9300 . ?
C15 N1 1.303(6) . ?
C15 N2 1.341(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(8) . ?
C16 C21 1.386(8) . ?
C16 N2 1.442(6) . ?
C17 C18 1.369(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(8) . ?
C19 N3 1.433(7) . ?
C20 C21 1.382(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.358(9) . ?
C22 C27 1.376(9) . ?
C22 N3 1.402(7) . ?
C23 C24 1.397(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.338(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(9) . ?
C25 N4 1.451(7) . ?
C26 C27 1.377(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N5 1.321(6) . ?
C28 N4 1.335(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.338(9) . ?
C29 N5 1.368(8) . ?
C29 H29 0.9300 . ?
C30 N4 1.384(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.353(9) . ?
C31 C36 1.376(9) . ?
C31 N3 1.418(7) . ?
C32 C33 1.380(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.344(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.330(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.355(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N1 Zn1 1.998(4) . ?
N5 Zn1 2.010(4) 4_655 ?
O1 Zn1 1.924(4) . ?
O4 Zn1 1.947(4) 4_565 ?
Zn1 O4 1.947(4) 4_666 ?
Zn1 N5 2.010(4) 4_556 ?

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
C2 C1 C6 118.9(5) . . ?
C2 C1 C11 117.2(4) . . ?
C6 C1 C11 123.8(5) . . ?
C1 C2 C3 122.4(5) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 C12 119.7(5) . . ?
C5 C4 C12 120.6(5) . . ?
C10 C5 C4 121.0(5) . . ?
C10 C5 C6 119.3(5) . . ?
C4 C5 C6 119.7(5) . . ?
C7 C6 C5 117.3(5) . . ?
C7 C6 C1 124.1(5) . . ?
C5 C6 C1 118.5(5) . . ?
C8 C7 C6 120.4(6) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.8(7) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 119.2(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C5 121.8(6) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
O2 C11 O1 121.9(5) . . ?
O2 C11 C1 120.2(5) . . ?
O1 C11 C1 117.8(4) . . ?
O3 C12 O4 123.6(6) . . ?
O3 C12 C4 120.3(5) . . ?
O4 C12 C4 116.1(5) . . ?
C14 C13 N1 109.5(5) . . ?
C14 C13 H13 125.2 . . ?
N1 C13 H13 125.2 . . ?
C13 C14 N2 105.9(5) . . ?
C13 C14 H14 127.1 . . ?
N2 C14 H14 127.1 . . ?
N1 C15 N2 111.5(4) . . ?
N1 C15 H15 124.2 . . ?
N2 C15 H15 124.2 . . ?
C17 C16 C21 120.6(5) . . ?
C17 C16 N2 120.2(5) . . ?
C21 C16 N2 119.2(5) . . ?
C16 C17 C18 119.5(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 121.5(6) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 118.5(5) . . ?
C20 C19 N3 120.6(5) . . ?
C18 C19 N3 120.8(5) . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 119.3(6) . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
C23 C22 C27 118.7(5) . . ?
C23 C22 N3 121.3(6) . . ?
C27 C22 N3 119.9(6) . . ?
C22 C23 C24 120.0(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 121.3(6) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.2(5) . . ?
C24 C25 N4 121.4(6) . . ?
C26 C25 N4 119.3(6) . . ?
C27 C26 C25 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C22 C27 C26 121.0(6) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
N5 C28 N4 111.6(5) . . ?
N5 C28 H28 124.2 . . ?
N4 C28 H28 124.2 . . ?
C30 C29 N5 110.3(6) . . ?
C30 C29 H29 124.9 . . ?
N5 C29 H29 124.9 . . ?
C29 C30 N4 106.1(6) . . ?
C29 C30 H30 127.0 . . ?
N4 C30 H30 127.0 . . ?
C32 C31 C36 118.6(6) . . ?
C32 C31 N3 120.8(6) . . ?
C36 C31 N3 120.6(6) . . ?
C31 C32 C33 121.0(8) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 118.7(8) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 121.0(8) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 121.1(9) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 119.6(8) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C15 N1 C13 106.5(4) . . ?
C15 N1 Zn1 128.9(3) . . ?
C13 N1 Zn1 124.3(3) . . ?
C15 N2 C14 106.6(4) . . ?
C15 N2 C16 127.7(4) . . ?
C14 N2 C16 125.8(4) . . ?
C22 N3 C31 120.7(4) . . ?
C22 N3 C19 118.8(4) . . ?
C31 N3 C19 120.4(4) . . ?
C28 N4 C30 106.7(5) . . ?
C28 N4 C25 125.1(5) . . ?
C30 N4 C25 127.6(5) . . ?
C28 N5 C29 105.3(5) . . ?
C28 N5 Zn1 128.9(4) . 4_655 ?
C29 N5 Zn1 125.6(4) . 4_655 ?
C11 O1 Zn1 114.8(3) . . ?
C12 O4 Zn1 118.8(4) . 4_565 ?
O1 Zn1 O4 102.92(18) . 4_666 ?
O1 Zn1 N1 111.5(2) . . ?
O4 Zn1 N1 116.22(18) 4_666 . ?
O1 Zn1 N5 116.28(19) . 4_556 ?
O4 Zn1 N5 96.94(19) 4_666 4_556 ?
N1 Zn1 N5 112.12(17) . 4_556 ?

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
C6 C1 C2 C3 -3.8(8) . . . . ?
C11 C1 C2 C3 172.3(5) . . . . ?
C1 C2 C3 C4 -1.8(8) . . . . ?
C2 C3 C4 C5 5.6(8) . . . . ?
C2 C3 C4 C12 -173.8(5) . . . . ?
C3 C4 C5 C10 175.4(6) . . . . ?
C12 C4 C5 C10 -5.2(8) . . . . ?
C3 C4 C5 C6 -3.9(8) . . . . ?
C12 C4 C5 C6 175.5(5) . . . . ?
C10 C5 C6 C7 1.6(8) . . . . ?
C4 C5 C6 C7 -179.1(5) . . . . ?
C10 C5 C6 C1 179.2(5) . . . . ?
C4 C5 C6 C1 -1.6(7) . . . . ?
C2 C1 C6 C7 -177.3(6) . . . . ?
C11 C1 C6 C7 6.9(8) . . . . ?
C2 C1 C6 C5 5.3(7) . . . . ?
C11 C1 C6 C5 -170.5(5) . . . . ?
C5 C6 C7 C8 -1.5(10) . . . . ?
C1 C6 C7 C8 -178.9(7) . . . . ?
C6 C7 C8 C9 -1.2(14) . . . . ?
C7 C8 C9 C10 4.0(15) . . . . ?
C8 C9 C10 C5 -3.8(13) . . . . ?
C4 C5 C10 C9 -178.1(7) . . . . ?
C6 C5 C10 C9 1.1(10) . . . . ?
C2 C1 C11 O2 -21.2(7) . . . . ?
C6 C1 C11 O2 154.7(5) . . . . ?
C2 C1 C11 O1 159.7(5) . . . . ?
C6 C1 C11 O1 -24.5(7) . . . . ?
C3 C4 C12 O3 -83.5(8) . . . . ?
C5 C4 C12 O3 97.0(8) . . . . ?
C3 C4 C12 O4 95.0(7) . . . . ?
C5 C4 C12 O4 -84.4(6) . . . . ?
N1 C13 C14 N2 0.6(8) . . . . ?
C21 C16 C17 C18 0.6(11) . . . . ?
N2 C16 C17 C18 179.4(6) . . . . ?
C16 C17 C18 C19 0.1(12) . . . . ?
C17 C18 C19 C20 -0.4(11) . . . . ?
C17 C18 C19 N3 -179.6(7) . . . . ?
C18 C19 C20 C21 0.1(11) . . . . ?
N3 C19 C20 C21 179.3(7) . . . . ?
C19 C20 C21 C16 0.5(11) . . . . ?
C17 C16 C21 C20 -0.8(11) . . . . ?
N2 C16 C21 C20 -179.7(6) . . . . ?
C27 C22 C23 C24 1.0(10) . . . . ?
N3 C22 C23 C24 178.5(6) . . . . ?
C22 C23 C24 C25 -1.8(11) . . . . ?
C23 C24 C25 C26 1.7(10) . . . . ?
C23 C24 C25 N4 -175.6(6) . . . . ?
C24 C25 C26 C27 -0.7(10) . . . . ?
N4 C25 C26 C27 176.6(6) . . . . ?
C23 C22 C27 C26 -0.1(11) . . . . ?
N3 C22 C27 C26 -177.6(6) . . . . ?
C25 C26 C27 C22 -0.1(11) . . . . ?
N5 C29 C30 N4 1.2(11) . . . . ?
C36 C31 C32 C33 0.1(12) . . . . ?
N3 C31 C32 C33 -179.9(7) . . . . ?
C31 C32 C33 C34 -1.0(13) . . . . ?
C32 C33 C34 C35 0.0(14) . . . . ?
C33 C34 C35 C36 1.7(15) . . . . ?
C34 C35 C36 C31 -2.6(14) . . . . ?
C32 C31 C36 C35 1.6(12) . . . . ?
N3 C31 C36 C35 -178.4(7) . . . . ?
N2 C15 N1 C13 0.2(6) . . . . ?
N2 C15 N1 Zn1 173.3(4) . . . . ?
C14 C13 N1 C15 -0.5(7) . . . . ?
C14 C13 N1 Zn1 -174.1(4) . . . . ?
N1 C15 N2 C14 0.2(7) . . . . ?
N1 C15 N2 C16 -177.8(5) . . . . ?
C13 C14 N2 C15 -0.5(7) . . . . ?
C13 C14 N2 C16 177.6(5) . . . . ?
C17 C16 N2 C15 141.2(6) . . . . ?
C21 C16 N2 C15 -39.9(9) . . . . ?
C17 C16 N2 C14 -36.4(9) . . . . ?
C21 C16 N2 C14 142.4(7) . . . . ?
C23 C22 N3 C31 44.2(10) . . . . ?
C27 C22 N3 C31 -138.3(7) . . . . ?
C23 C22 N3 C19 -138.4(7) . . . . ?
C27 C22 N3 C19 39.0(9) . . . . ?
C32 C31 N3 C22 40.3(10) . . . . ?
C36 C31 N3 C22 -139.7(7) . . . . ?
C32 C31 N3 C19 -137.0(7) . . . . ?
C36 C31 N3 C19 42.9(10) . . . . ?
C20 C19 N3 C22 -132.1(7) . . . . ?
C18 C19 N3 C22 47.0(10) . . . . ?
C20 C19 N3 C31 45.3(10) . . . . ?
C18 C19 N3 C31 -135.6(7) . . . . ?
N5 C28 N4 C30 0.7(8) . . . . ?
N5 C28 N4 C25 172.6(5) . . . . ?
C29 C30 N4 C28 -1.1(10) . . . . ?
C29 C30 N4 C25 -172.8(7) . . . . ?
C24 C25 N4 C28 59.0(9) . . . . ?
C26 C25 N4 C28 -118.3(7) . . . . ?
C24 C25 N4 C30 -130.8(8) . . . . ?
C26 C25 N4 C30 51.9(10) . . . . ?
N4 C28 N5 C29 0.1(7) . . . . ?
N4 C28 N5 Zn1 -174.6(4) . . . 4_655 ?
C30 C29 N5 C28 -0.9(10) . . . . ?
C30 C29 N5 Zn1 174.1(6) . . . 4_655 ?
O2 C11 O1 Zn1 -10.2(7) . . . . ?
C1 C11 O1 Zn1 169.0(4) . . . . ?
O3 C12 O4 Zn1 13.2(9) . . . 4_565 ?
C4 C12 O4 Zn1 -165.3(4) . . . 4_565 ?
C11 O1 Zn1 O4 -161.0(4) . . . 4_666 ?
C11 O1 Zn1 N1 73.8(4) . . . . ?
C11 O1 Zn1 N5 -56.4(5) . . . 4_556 ?
C15 N1 Zn1 O1 -88.2(5) . . . . ?
C13 N1 Zn1 O1 83.9(5) . . . . ?
C15 N1 Zn1 O4 154.3(4) . . . 4_666 ?
C13 N1 Zn1 O4 -33.6(5) . . . 4_666 ?
C15 N1 Zn1 N5 44.1(5) . . . 4_556 ?
C13 N1 Zn1 N5 -143.8(5) . . . 4_556 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.14
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.154
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1432678'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C64 H46 N10 O8 Zn2'
_chemical_formula_sum            'C64 H46 N10 O8 Zn2'
_chemical_formula_weight         1213.85

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   10.015(7)
_cell_length_b                   11.864(9)
_cell_length_c                   12.319(9)
_cell_angle_alpha                98.310(14)
_cell_angle_beta                 99.091(14)
_cell_angle_gamma                91.291(14)
_cell_volume                     1428.5(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7043
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10597
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         28.39
_reflns_number_total             7043
_reflns_number_gt                5358
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0611P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7043
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9488(2) 0.23840(18) 0.06660(18) 0.0328(5) Uani 1 1 d . . .
C2 C 0.9772(2) 0.11490(18) 0.03458(17) 0.0298(4) Uani 1 1 d . . .
C3 C 0.9025(2) 0.02793(18) 0.06718(18) 0.0333(5) Uani 1 1 d . . .
H3 H 0.8373 0.0464 0.1120 0.040 Uiso 1 1 calc R . .
C4 C 0.9254(2) -0.08492(19) 0.03295(19) 0.0333(5) Uani 1 1 d . . .
H4 H 0.8754 -0.1419 0.0551 0.040 Uiso 1 1 calc R . .
C5 C 0.6708(2) 0.5039(2) 0.3299(2) 0.0398(5) Uani 1 1 d . . .
C6 C 0.5829(2) 0.50194(19) 0.41857(18) 0.0338(5) Uani 1 1 d . . .
C7 C 0.5137(2) 0.4014(2) 0.4276(2) 0.0389(5) Uani 1 1 d . . .
H7 H 0.5223 0.3352 0.3791 0.047 Uiso 1 1 calc R . .
C8 C 0.4318(2) 0.3995(2) 0.5084(2) 0.0408(5) Uani 1 1 d . . .
H8 H 0.3864 0.3318 0.5139 0.049 Uiso 1 1 calc R . .
C9 C 1.0450(4) 0.5138(3) 0.3658(3) 0.0693(10) Uani 1 1 d . . .
H9 H 1.0254 0.4596 0.4092 0.083 Uiso 1 1 calc R . .
C10 C 1.1329(4) 0.6039(3) 0.4008(3) 0.0697(10) Uani 1 1 d . . .
H10 H 1.1838 0.6237 0.4713 0.084 Uiso 1 1 calc R . .
C11 C 1.0442(2) 0.6034(2) 0.2268(2) 0.0386(5) Uani 1 1 d . . .
H11 H 1.0250 0.6244 0.1563 0.046 Uiso 1 1 calc R . .
C12 C 1.2187(2) 0.7576(2) 0.3047(2) 0.0380(5) Uani 1 1 d . . .
C13 C 1.1895(3) 0.8199(2) 0.2181(2) 0.0418(6) Uani 1 1 d . . .
H13 H 1.1082 0.8056 0.1691 0.050 Uiso 1 1 calc R . .
C14 C 1.2811(3) 0.9034(2) 0.2040(2) 0.0435(6) Uani 1 1 d . . .
H14 H 1.2622 0.9429 0.1439 0.052 Uiso 1 1 calc R . .
C15 C 1.4005(3) 0.9292(2) 0.2781(2) 0.0443(6) Uani 1 1 d . . .
C16 C 1.4226(3) 0.8720(3) 0.3691(3) 0.0610(9) Uani 1 1 d . . .
H16 H 1.4991 0.8916 0.4227 0.073 Uiso 1 1 calc R . .
C17 C 1.3337(3) 0.7867(3) 0.3822(2) 0.0581(8) Uani 1 1 d . . .
H17 H 1.3513 0.7487 0.4435 0.070 Uiso 1 1 calc R . .
C18 C 1.4527(2) 1.1049(2) 0.2063(2) 0.0433(6) Uani 1 1 d . . .
C19 C 1.3467(3) 1.1668(2) 0.2393(2) 0.0447(6) Uani 1 1 d . . .
H19 H 1.3021 1.1446 0.2940 0.054 Uiso 1 1 calc R . .
C20 C 1.3069(3) 1.2618(2) 0.1911(2) 0.0445(6) Uani 1 1 d . . .
H20 H 1.2349 1.3028 0.2126 0.053 Uiso 1 1 calc R . .
C21 C 1.3745(2) 1.2950(2) 0.1113(2) 0.0400(5) Uani 1 1 d . . .
C22 C 1.4779(3) 1.2328(2) 0.0753(3) 0.0561(7) Uani 1 1 d . . .
H22 H 1.5217 1.2551 0.0202 0.067 Uiso 1 1 calc R . .
C23 C 1.5159(3) 1.1364(2) 0.1223(3) 0.0570(7) Uani 1 1 d . . .
H23 H 1.5841 1.0928 0.0973 0.068 Uiso 1 1 calc R . .
C24 C 1.2937(3) 1.4119(2) -0.0370(2) 0.0439(6) Uani 1 1 d . . .
H24 H 1.2822 1.3528 -0.0967 0.053 Uiso 1 1 calc R . .
C25 C 1.2997(3) 1.5778(2) 0.0605(2) 0.0463(6) Uani 1 1 d . . .
H25 H 1.2926 1.6558 0.0801 0.056 Uiso 1 1 calc R . .
C26 C 1.3442(3) 1.5053(2) 0.1319(2) 0.0523(7) Uani 1 1 d . . .
H26 H 1.3721 1.5234 0.2083 0.063 Uiso 1 1 calc R . .
C27 C 1.6388(3) 0.9962(2) 0.2901(2) 0.0450(6) Uani 1 1 d . . .
C28 C 1.6911(3) 0.8895(3) 0.2815(3) 0.0612(8) Uani 1 1 d . . .
H28 H 1.6343 0.8255 0.2527 0.073 Uiso 1 1 calc R . .
C29 C 1.8276(4) 0.8768(3) 0.3155(3) 0.0737(10) Uani 1 1 d . . .
H29 H 1.8615 0.8042 0.3114 0.088 Uiso 1 1 calc R . .
C30 C 1.9125(3) 0.9697(4) 0.3546(3) 0.0759(10) Uani 1 1 d . . .
H30 H 2.0043 0.9608 0.3770 0.091 Uiso 1 1 calc R . .
C31 C 1.8620(3) 1.0769(3) 0.3610(3) 0.0676(9) Uani 1 1 d . . .
H31 H 1.9204 1.1405 0.3872 0.081 Uiso 1 1 calc R . .
C32 C 1.7257(3) 1.0913(3) 0.3290(2) 0.0538(7) Uani 1 1 d . . .
H32 H 1.6924 1.1641 0.3335 0.065 Uiso 1 1 calc R . .
N1 N 0.9880(2) 0.51337(17) 0.25645(17) 0.0425(5) Uani 1 1 d . . .
N2 N 1.1324(2) 0.66087(17) 0.31089(16) 0.0393(5) Uani 1 1 d . . .
N3 N 1.4970(2) 1.01018(19) 0.2592(2) 0.0543(6) Uani 1 1 d . . .
N4 N 1.3399(2) 1.39950(16) 0.06866(17) 0.0397(5) Uani 1 1 d . . .
N5 N 1.2666(2) 1.51913(16) -0.04531(17) 0.0393(5) Uani 1 1 d . . .
O1 O 1.00461(18) 0.31296(14) 0.02699(15) 0.0460(4) Uani 1 1 d . . .
O2 O 0.86206(19) 0.25744(14) 0.13331(15) 0.0480(4) Uani 1 1 d . . .
O3 O 0.71386(18) 0.40655(15) 0.29330(14) 0.0466(4) Uani 1 1 d . . .
O4 O 0.6970(2) 0.59408(17) 0.29771(18) 0.0657(6) Uani 1 1 d . . .
Zn1 Zn 0.82550(3) 0.41611(2) 0.17688(2) 0.03407(10) 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
C1 O1 1.234(3) . ?
C1 O2 1.289(3) . ?
C1 C2 1.507(3) . ?
C2 C4 1.398(3) 2_755 ?
C2 C3 1.402(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C2 1.398(3) 2_755 ?
C4 H4 0.9300 . ?
C5 O4 1.230(3) . ?
C5 O3 1.288(3) . ?
C5 C6 1.509(3) . ?
C6 C7 1.393(3) . ?
C6 C8 1.394(3) 2_666 ?
C7 C8 1.389(3) . ?
C7 H7 0.9300 . ?
C8 C6 1.394(3) 2_666 ?
C8 H8 0.9300 . ?
C9 C10 1.345(4) . ?
C9 N1 1.376(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.378(3) . ?
C10 H10 0.9300 . ?
C11 N1 1.319(3) . ?
C11 N2 1.340(3) . ?
C11 H11 0.9300 . ?
C12 C17 1.377(4) . ?
C12 C13 1.382(3) . ?
C12 N2 1.439(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(3) . ?
C15 N3 1.416(3) . ?
C16 C17 1.376(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.384(4) . ?
C18 C23 1.385(4) . ?
C18 N3 1.424(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(4) . ?
C21 N4 1.443(3) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N5 1.322(3) . ?
C24 N4 1.341(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.350(4) . ?
C25 N5 1.373(3) . ?
C25 H25 0.9300 . ?
C26 N4 1.375(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(4) . ?
C27 C32 1.388(4) . ?
C27 N3 1.431(3) . ?
C28 C29 1.383(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.358(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
N1 Zn1 2.006(2) . ?
N5 Zn1 1.997(2) 2_775 ?
O2 Zn1 1.941(2) . ?
O3 Zn1 1.9667(19) . ?
Zn1 N5 1.997(2) 2_775 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 124.5(2) . . ?
O1 C1 C2 120.0(2) . . ?
O2 C1 C2 115.51(19) . . ?
C4 C2 C3 118.8(2) 2_755 . ?
C4 C2 C1 120.29(19) 2_755 . ?
C3 C2 C1 120.88(19) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C2 121.0(2) . 2_755 ?
C3 C4 H4 119.5 . . ?
C2 C4 H4 119.5 2_755 . ?
O4 C5 O3 124.5(2) . . ?
O4 C5 C6 120.4(2) . . ?
O3 C5 C6 115.1(2) . . ?
C7 C6 C8 119.0(2) . 2_666 ?
C7 C6 C5 120.3(2) . . ?
C8 C6 C5 120.8(2) 2_666 . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C6 120.6(2) . 2_666 ?
C7 C8 H8 119.7 . . ?
C6 C8 H8 119.7 2_666 . ?
C10 C9 N1 110.2(2) . . ?
C10 C9 H9 124.9 . . ?
N1 C9 H9 124.9 . . ?
C9 C10 N2 106.0(3) . . ?
C9 C10 H10 127.0 . . ?
N2 C10 H10 127.0 . . ?
N1 C11 N2 111.6(2) . . ?
N1 C11 H11 124.2 . . ?
N2 C11 H11 124.2 . . ?
C17 C12 C13 119.1(2) . . ?
C17 C12 N2 120.7(2) . . ?
C13 C12 N2 120.1(2) . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 117.8(2) . . ?
C14 C15 N3 120.4(2) . . ?
C16 C15 N3 121.8(2) . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C12 120.1(2) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C19 C18 C23 119.6(2) . . ?
C19 C18 N3 120.1(2) . . ?
C23 C18 N3 120.3(2) . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 N4 119.0(2) . . ?
C22 C21 N4 119.9(2) . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 120.2(3) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N5 C24 N4 111.1(2) . . ?
N5 C24 H24 124.5 . . ?
N4 C24 H24 124.5 . . ?
C26 C25 N5 109.9(2) . . ?
C26 C25 H25 125.0 . . ?
N5 C25 H25 125.0 . . ?
C25 C26 N4 105.9(2) . . ?
C25 C26 H26 127.0 . . ?
N4 C26 H26 127.0 . . ?
C28 C27 C32 119.2(3) . . ?
C28 C27 N3 121.0(2) . . ?
C32 C27 N3 119.8(2) . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?
C11 N1 C9 105.1(2) . . ?
C11 N1 Zn1 128.64(17) . . ?
C9 N1 Zn1 124.87(17) . . ?
C11 N2 C10 107.0(2) . . ?
C11 N2 C12 126.1(2) . . ?
C10 N2 C12 126.7(2) . . ?
C15 N3 C18 119.7(2) . . ?
C15 N3 C27 120.7(2) . . ?
C18 N3 C27 119.6(2) . . ?
C24 N4 C26 107.4(2) . . ?
C24 N4 C21 127.4(2) . . ?
C26 N4 C21 125.2(2) . . ?
C24 N5 C25 105.6(2) . . ?
C24 N5 Zn1 128.66(18) . 2_775 ?
C25 N5 Zn1 125.27(17) . 2_775 ?
C1 O2 Zn1 116.17(15) . . ?
C5 O3 Zn1 112.57(15) . . ?
O2 Zn1 O3 102.23(7) . . ?
O2 Zn1 N5 110.00(9) . 2_775 ?
O3 Zn1 N5 114.47(9) . 2_775 ?
O2 Zn1 N1 114.34(9) . . ?
O3 Zn1 N1 103.64(9) . . ?
N5 Zn1 N1 111.77(9) 2_775 . ?

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
O1 C1 C2 C4 5.1(3) . . . 2_755 ?
O2 C1 C2 C4 -176.8(2) . . . 2_755 ?
O1 C1 C2 C3 -171.8(2) . . . . ?
O2 C1 C2 C3 6.3(3) . . . . ?
C4 C2 C3 C4 0.1(4) 2_755 . . . ?
C1 C2 C3 C4 177.0(2) . . . . ?
C2 C3 C4 C2 -0.1(4) . . . 2_755 ?
O4 C5 C6 C7 156.9(3) . . . . ?
O3 C5 C6 C7 -23.2(3) . . . . ?
O4 C5 C6 C8 -22.2(4) . . . 2_666 ?
O3 C5 C6 C8 157.6(2) . . . 2_666 ?
C8 C6 C7 C8 -0.3(4) 2_666 . . . ?
C5 C6 C7 C8 -179.5(2) . . . . ?
C6 C7 C8 C6 0.3(4) . . . 2_666 ?
N1 C9 C10 N2 -0.6(4) . . . . ?
C17 C12 C13 C14 5.9(4) . . . . ?
N2 C12 C13 C14 -171.7(2) . . . . ?
C12 C13 C14 C15 -2.4(4) . . . . ?
C13 C14 C15 C16 -2.6(4) . . . . ?
C13 C14 C15 N3 176.3(3) . . . . ?
C14 C15 C16 C17 4.4(5) . . . . ?
N3 C15 C16 C17 -174.6(3) . . . . ?
C15 C16 C17 C12 -1.0(5) . . . . ?
C13 C12 C17 C16 -4.2(5) . . . . ?
N2 C12 C17 C16 173.4(3) . . . . ?
C23 C18 C19 C20 -2.0(4) . . . . ?
N3 C18 C19 C20 177.4(2) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C19 C20 C21 C22 2.6(4) . . . . ?
C19 C20 C21 N4 -174.7(2) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
N4 C21 C22 C23 175.9(3) . . . . ?
C19 C18 C23 C22 3.2(4) . . . . ?
N3 C18 C23 C22 -176.2(3) . . . . ?
C21 C22 C23 C18 -1.6(5) . . . . ?
N5 C25 C26 N4 0.7(3) . . . . ?
C32 C27 C28 C29 2.5(5) . . . . ?
N3 C27 C28 C29 -177.6(3) . . . . ?
C27 C28 C29 C30 -1.9(5) . . . . ?
C28 C29 C30 C31 0.3(6) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C30 C31 C32 C27 0.1(5) . . . . ?
C28 C27 C32 C31 -1.6(5) . . . . ?
N3 C27 C32 C31 178.5(3) . . . . ?
N2 C11 N1 C9 -0.4(3) . . . . ?
N2 C11 N1 Zn1 166.59(17) . . . . ?
C10 C9 N1 C11 0.6(4) . . . . ?
C10 C9 N1 Zn1 -167.0(3) . . . . ?
N1 C11 N2 C10 0.0(3) . . . . ?
N1 C11 N2 C12 174.9(2) . . . . ?
C9 C10 N2 C11 0.4(4) . . . . ?
C9 C10 N2 C12 -174.4(3) . . . . ?
C17 C12 N2 C11 -158.6(3) . . . . ?
C13 C12 N2 C11 19.0(4) . . . . ?
C17 C12 N2 C10 15.3(4) . . . . ?
C13 C12 N2 C10 -167.1(3) . . . . ?
C14 C15 N3 C18 33.1(4) . . . . ?
C16 C15 N3 C18 -148.0(3) . . . . ?
C14 C15 N3 C27 -145.3(3) . . . . ?
C16 C15 N3 C27 33.6(4) . . . . ?
C19 C18 N3 C15 45.8(4) . . . . ?
C23 C18 N3 C15 -134.8(3) . . . . ?
C19 C18 N3 C27 -135.9(3) . . . . ?
C23 C18 N3 C27 43.6(4) . . . . ?
C28 C27 N3 C15 35.2(4) . . . . ?
C32 C27 N3 C15 -144.9(3) . . . . ?
C28 C27 N3 C18 -143.2(3) . . . . ?
C32 C27 N3 C18 36.7(4) . . . . ?
N5 C24 N4 C26 -0.7(3) . . . . ?
N5 C24 N4 C21 177.1(2) . . . . ?
C25 C26 N4 C24 0.0(3) . . . . ?
C25 C26 N4 C21 -177.8(2) . . . . ?
C20 C21 N4 C24 -120.2(3) . . . . ?
C22 C21 N4 C24 62.5(4) . . . . ?
C20 C21 N4 C26 57.1(3) . . . . ?
C22 C21 N4 C26 -120.1(3) . . . . ?
N4 C24 N5 C25 1.1(3) . . . . ?
N4 C24 N5 Zn1 -171.57(16) . . . 2_775 ?
C26 C25 N5 C24 -1.1(3) . . . . ?
C26 C25 N5 Zn1 171.89(19) . . . 2_775 ?
O1 C1 O2 Zn1 -2.6(3) . . . . ?
C2 C1 O2 Zn1 179.35(13) . . . . ?
O4 C5 O3 Zn1 -0.9(3) . . . . ?
C6 C5 O3 Zn1 179.25(15) . . . . ?
C1 O2 Zn1 O3 -171.53(17) . . . . ?
C1 O2 Zn1 N5 66.47(19) . . . 2_775 ?
C1 O2 Zn1 N1 -60.25(19) . . . . ?
C5 O3 Zn1 O2 -176.11(17) . . . . ?
C5 O3 Zn1 N5 -57.22(19) . . . 2_775 ?
C5 O3 Zn1 N1 64.77(19) . . . . ?
C11 N1 Zn1 O2 119.0(2) . . . . ?
C9 N1 Zn1 O2 -76.5(3) . . . . ?
C11 N1 Zn1 O3 -130.6(2) . . . . ?
C9 N1 Zn1 O3 34.0(3) . . . . ?
C11 N1 Zn1 N5 -6.8(2) . . . 2_775 ?
C9 N1 Zn1 N5 157.7(2) . . . 2_775 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1432679'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C80 H58 N10 O8 Zn2'
_chemical_formula_sum            'C80 H58 N10 O8 Zn2'
_chemical_formula_weight         1418.10

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p2/c

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

_cell_length_a                   12.4152(9)
_cell_length_b                   9.8806(7)
_cell_length_c                   27.299(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.276(2)
_cell_angle_gamma                90.00
_cell_volume                     3321.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8117
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            23648
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         28.15
_reflns_number_total             8117
_reflns_number_gt                4327
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0892P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8117
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1844
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3431(4) 0.1396(5) 0.12043(18) 0.0473(12) Uani 1 1 d . . .
H1 H 0.4145 0.1088 0.1236 0.057 Uiso 1 1 calc R . .
C2 C 0.2646(4) 0.0884(5) 0.1448(2) 0.0493(12) Uani 1 1 d . . .
H2 H 0.2713 0.0181 0.1677 0.059 Uiso 1 1 calc R . .
C3 C 0.1996(3) 0.2532(4) 0.09649(16) 0.0373(10) Uani 1 1 d . . .
H3 H 0.1517 0.3159 0.0804 0.045 Uiso 1 1 calc R . .
C4 C 0.0659(3) 0.1497(4) 0.14414(16) 0.0381(10) Uani 1 1 d . . .
C5 C 0.0210(4) 0.0253(5) 0.1506(2) 0.0522(13) Uani 1 1 d . . .
H5 H 0.0597 -0.0530 0.1456 0.063 Uiso 1 1 calc R . .
C6 C -0.0830(4) 0.0161(5) 0.1647(2) 0.0545(14) Uani 1 1 d . . .
H6 H -0.1122 -0.0684 0.1700 0.065 Uiso 1 1 calc R . .
C7 C -0.1429(3) 0.1311(4) 0.17080(17) 0.0391(10) Uani 1 1 d . . .
C8 C -0.0959(4) 0.2549(5) 0.16378(18) 0.0447(11) Uani 1 1 d . . .
H8 H -0.1347 0.3338 0.1678 0.054 Uiso 1 1 calc R . .
C9 C 0.0080(4) 0.2634(5) 0.15092(18) 0.0449(12) Uani 1 1 d . . .
H9 H 0.0387 0.3479 0.1469 0.054 Uiso 1 1 calc R . .
C10 C -0.3234(3) 0.0240(4) 0.16635(16) 0.0377(10) Uani 1 1 d . . .
C11 C -0.3219(4) -0.0297(5) 0.11979(17) 0.0462(12) Uani 1 1 d . . .
H11 H -0.2688 -0.0018 0.1008 0.055 Uiso 1 1 calc R . .
C12 C -0.3985(4) -0.1248(5) 0.10087(17) 0.0445(11) Uani 1 1 d . . .
H12 H -0.3984 -0.1581 0.0690 0.053 Uiso 1 1 calc R . .
C13 C -0.4755(3) -0.1698(4) 0.12999(17) 0.0362(10) Uani 1 1 d . . .
C14 C -0.4775(4) -0.1170(5) 0.17634(17) 0.0444(11) Uani 1 1 d . . .
H14 H -0.5297 -0.1461 0.1956 0.053 Uiso 1 1 calc R . .
C15 C -0.4016(4) -0.0202(5) 0.19465(17) 0.0471(12) Uani 1 1 d . . .
H15 H -0.4033 0.0151 0.2261 0.056 Uiso 1 1 calc R . .
C16 C -0.5317(3) -0.3808(4) 0.08484(16) 0.0364(10) Uani 1 1 d . . .
H16 H -0.4635 -0.4028 0.0765 0.044 Uiso 1 1 calc R . .
C17 C -0.7019(4) -0.3855(5) 0.0911(2) 0.0538(14) Uani 1 1 d . . .
H17 H -0.7742 -0.4126 0.0877 0.065 Uiso 1 1 calc R . .
C18 C -0.6623(4) -0.2725(5) 0.1145(2) 0.0571(15) Uani 1 1 d . . .
H18 H -0.7013 -0.2089 0.1301 0.069 Uiso 1 1 calc R . .
C19 C -0.2902(3) 0.2440(5) 0.20576(17) 0.0413(11) Uani 1 1 d . . .
C20 C -0.2434(4) 0.2890(6) 0.25090(17) 0.0542(13) Uani 1 1 d . . .
H20 H -0.1876 0.2397 0.2685 0.065 Uiso 1 1 calc R . .
C21 C -0.2787(6) 0.4069(7) 0.2703(2) 0.0767(19) Uani 1 1 d . . .
H21 H -0.2471 0.4360 0.3012 0.092 Uiso 1 1 calc R . .
C22 C -0.3589(6) 0.4814(7) 0.2451(3) 0.080(2) Uani 1 1 d . . .
H22 H -0.3821 0.5615 0.2583 0.096 Uiso 1 1 calc R . .
C23 C -0.4048(5) 0.4368(7) 0.2000(3) 0.0766(18) Uani 1 1 d . . .
H23 H -0.4600 0.4873 0.1825 0.092 Uiso 1 1 calc R . .
C24 C -0.3711(4) 0.3182(6) 0.1798(2) 0.0575(14) Uani 1 1 d . . .
H24 H -0.4031 0.2892 0.1490 0.069 Uiso 1 1 calc R . .
C25 C 0.1926(4) 0.3790(4) -0.02891(17) 0.0419(11) Uani 1 1 d . . .
C26 C 0.1373(3) 0.3738(4) -0.08123(16) 0.0358(10) Uani 1 1 d . . .
C27 C 0.0253(4) 0.3649(5) -0.09055(17) 0.0456(11) Uani 1 1 d . . .
H27 H -0.0164 0.3629 -0.0646 0.055 Uiso 1 1 calc R . .
C28 C -0.0245(4) 0.3589(5) -0.13916(17) 0.0462(11) Uani 1 1 d . . .
H28 H -0.0997 0.3519 -0.1451 0.055 Uiso 1 1 calc R . .
C29 C 0.0339(3) 0.3630(4) -0.17870(15) 0.0362(10) Uani 1 1 d . . .
C30 C 0.1468(3) 0.3712(5) -0.16881(17) 0.0435(11) Uani 1 1 d . . .
H30 H 0.1886 0.3732 -0.1948 0.052 Uiso 1 1 calc R . .
C31 C 0.1968(3) 0.3764(5) -0.12075(17) 0.0442(11) Uani 1 1 d . . .
H31 H 0.2721 0.3818 -0.1148 0.053 Uiso 1 1 calc R . .
C32 C -0.0219(3) 0.3602(4) -0.22948(15) 0.0427(11) Uani 1 1 d . . .
H32 H -0.0973 0.3582 -0.2328 0.051 Uiso 1 1 calc R . .
C33 C 0.5586(4) 0.2518(5) 0.03153(18) 0.0451(12) Uani 1 1 d . . .
C34 C 0.6688(3) 0.2040(4) 0.02287(15) 0.0335(9) Uani 1 1 d . . .
C35 C 0.6812(3) 0.0799(5) 0.00165(17) 0.0426(11) Uani 1 1 d . . .
H35 H 0.6204 0.0272 -0.0084 0.051 Uiso 1 1 calc R . .
C36 C 0.7827(3) 0.0323(5) -0.00496(18) 0.0443(12) Uani 1 1 d . . .
H36 H 0.7895 -0.0528 -0.0188 0.053 Uiso 1 1 calc R . .
C37 C 0.8746(3) 0.1091(4) 0.00873(16) 0.0386(11) Uani 1 1 d . . .
C38 C 0.8610(3) 0.2365(5) 0.02806(18) 0.0453(12) Uani 1 1 d . . .
H38 H 0.9212 0.2919 0.0360 0.054 Uiso 1 1 calc R . .
C39 C 0.7601(4) 0.2825(5) 0.03577(18) 0.0458(12) Uani 1 1 d . . .
H39 H 0.7531 0.3673 0.0498 0.055 Uiso 1 1 calc R . .
C40 C 0.9855(3) 0.0619(4) 0.00396(18) 0.0433(11) Uani 1 1 d . . .
H40 H 1.0401 0.1270 0.0069 0.052 Uiso 1 1 calc R . .
N1 N 0.3028(3) 0.2438(4) 0.09020(13) 0.0360(8) Uani 1 1 d . . .
N2 N 0.1720(3) 0.1618(3) 0.12888(14) 0.0366(8) Uani 1 1 d . . .
N3 N -0.2480(3) 0.1235(4) 0.18540(15) 0.0448(10) Uani 1 1 d . . .
N4 N -0.5533(3) -0.2697(3) 0.11067(13) 0.0357(8) Uani 1 1 d . . .
N5 N -0.6199(3) -0.4543(3) 0.07298(13) 0.0350(8) Uani 1 1 d . . .
O1 O 0.2954(2) 0.3603(3) -0.02398(11) 0.0484(8) Uani 1 1 d . . .
O2 O 0.1391(3) 0.3997(4) 0.00508(12) 0.0582(10) Uani 1 1 d . . .
O3 O 0.4775(3) 0.1808(5) 0.01887(17) 0.0851(14) Uani 1 1 d . . .
O4 O 0.5471(3) 0.3612(4) 0.05058(18) 0.0832(14) Uani 1 1 d . . .
Zn1 Zn 0.37690(3) 0.35748(5) 0.041581(17) 0.03229(16) 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
C1 C2 1.347(7) . ?
C1 N1 1.373(6) . ?
C1 H1 0.9300 . ?
C2 N2 1.382(5) . ?
C2 H2 0.9300 . ?
C3 N1 1.318(5) . ?
C3 N2 1.339(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.359(6) . ?
C4 C5 1.371(6) . ?
C4 N2 1.436(5) . ?
C5 C6 1.396(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(6) . ?
C7 N3 1.414(5) . ?
C8 C9 1.381(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.379(6) . ?
C10 C15 1.385(6) . ?
C10 N3 1.411(5) . ?
C11 C12 1.389(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(6) . ?
C13 N4 1.434(5) . ?
C14 C15 1.390(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N5 1.320(5) . ?
C16 N4 1.350(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.348(6) . ?
C17 N5 1.368(5) . ?
C17 H17 0.9300 . ?
C18 N4 1.370(5) . ?
C18 H18 0.9300 . ?
C19 C24 1.366(7) . ?
C19 C20 1.368(6) . ?
C19 N3 1.440(6) . ?
C20 C21 1.374(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.353(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O2 1.225(6) . ?
C25 O1 1.280(5) . ?
C25 C26 1.505(6) . ?
C26 C31 1.383(6) . ?
C26 C27 1.384(6) . ?
C27 C28 1.392(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(6) . ?
C29 C32 1.469(6) . ?
C30 C31 1.379(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C32 1.306(9) 2_554 ?
C32 H32 0.9300 . ?
C33 O4 1.216(6) . ?
C33 O3 1.240(6) . ?
C33 C34 1.494(6) . ?
C33 Zn1 2.532(4) . ?
C34 C35 1.374(6) . ?
C34 C39 1.382(6) . ?
C35 C36 1.378(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.384(6) . ?
C37 C40 1.475(5) . ?
C38 C39 1.374(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C40 1.300(8) 3_755 ?
C40 H40 0.9300 . ?
N1 Zn1 2.044(4) . ?
N5 Zn1 2.046(3) 1_445 ?
O1 Zn1 1.941(3) . ?
O3 Zn1 2.278(4) . ?
O4 Zn1 2.096(4) . ?
Zn1 N5 2.046(3) 1_665 ?

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
C2 C1 N1 110.3(4) . . ?
C2 C1 H1 124.8 . . ?
N1 C1 H1 124.8 . . ?
C1 C2 N2 105.8(4) . . ?
C1 C2 H2 127.1 . . ?
N2 C2 H2 127.1 . . ?
N1 C3 N2 111.9(4) . . ?
N1 C3 H3 124.0 . . ?
N2 C3 H3 124.0 . . ?
C9 C4 C5 119.5(4) . . ?
C9 C4 N2 119.4(4) . . ?
C5 C4 N2 121.0(4) . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 118.0(4) . . ?
C6 C7 N3 121.4(4) . . ?
C8 C7 N3 120.5(4) . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 120.7(4) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C15 119.0(4) . . ?
C11 C10 N3 121.4(4) . . ?
C15 C10 N3 119.6(4) . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 N4 120.7(4) . . ?
C12 C13 N4 119.3(4) . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.5(4) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N5 C16 N4 111.2(4) . . ?
N5 C16 H16 124.4 . . ?
N4 C16 H16 124.4 . . ?
C18 C17 N5 109.8(4) . . ?
C18 C17 H17 125.1 . . ?
N5 C17 H17 125.1 . . ?
C17 C18 N4 106.6(4) . . ?
C17 C18 H18 126.7 . . ?
N4 C18 H18 126.7 . . ?
C24 C19 C20 119.5(5) . . ?
C24 C19 N3 121.5(4) . . ?
C20 C19 N3 118.9(4) . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 121.1(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 118.7(6) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C24 121.4(6) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 119.2(5) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
O2 C25 O1 125.0(4) . . ?
O2 C25 C26 119.9(4) . . ?
O1 C25 C26 115.1(4) . . ?
C31 C26 C27 118.8(4) . . ?
C31 C26 C25 121.0(4) . . ?
C27 C26 C25 120.2(4) . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 122.2(4) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 117.8(4) . . ?
C28 C29 C32 120.5(4) . . ?
C30 C29 C32 121.7(4) . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C26 121.4(4) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C32 C32 C29 127.7(5) 2_554 . ?
C32 C32 H32 116.1 2_554 . ?
C29 C32 H32 116.1 . . ?
O4 C33 O3 119.1(5) . . ?
O4 C33 C34 120.5(5) . . ?
O3 C33 C34 120.3(5) . . ?
O4 C33 Zn1 55.4(3) . . ?
O3 C33 Zn1 63.9(3) . . ?
C34 C33 Zn1 173.5(4) . . ?
C35 C34 C39 118.4(4) . . ?
C35 C34 C33 120.2(4) . . ?
C39 C34 C33 121.3(4) . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C37 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 117.8(4) . . ?
C36 C37 C40 123.4(4) . . ?
C38 C37 C40 118.8(4) . . ?
C39 C38 C37 121.2(4) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C34 120.6(4) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C40 C40 C37 126.3(5) 3_755 . ?
C40 C40 H40 116.8 3_755 . ?
C37 C40 H40 116.8 . . ?
C3 N1 C1 105.1(4) . . ?
C3 N1 Zn1 124.8(3) . . ?
C1 N1 Zn1 130.0(3) . . ?
C3 N2 C2 106.8(4) . . ?
C3 N2 C4 124.7(4) . . ?
C2 N2 C4 128.5(4) . . ?
C10 N3 C7 121.8(4) . . ?
C10 N3 C19 117.5(3) . . ?
C7 N3 C19 117.3(3) . . ?
C16 N4 C18 106.6(3) . . ?
C16 N4 C13 125.6(3) . . ?
C18 N4 C13 127.7(4) . . ?
C16 N5 C17 105.7(3) . . ?
C16 N5 Zn1 125.0(3) . 1_445 ?
C17 N5 Zn1 128.9(3) . 1_445 ?
C25 O1 Zn1 119.7(3) . . ?
C33 O3 Zn1 86.8(3) . . ?
C33 O4 Zn1 96.1(3) . . ?
O1 Zn1 N1 112.43(14) . . ?
O1 Zn1 N5 110.70(13) . 1_665 ?
N1 Zn1 N5 102.36(14) . 1_665 ?
O1 Zn1 O4 120.52(17) . . ?
N1 Zn1 O4 117.59(16) . . ?
N5 Zn1 O4 88.23(14) 1_665 . ?
O1 Zn1 O3 89.98(14) . . ?
N1 Zn1 O3 93.58(15) . . ?
N5 Zn1 O3 145.96(14) 1_665 . ?
O4 Zn1 O3 57.75(14) . . ?
O1 Zn1 C33 105.87(15) . . ?
N1 Zn1 C33 108.89(15) . . ?
N5 Zn1 C33 116.75(16) 1_665 . ?
O4 Zn1 C33 28.53(15) . . ?
O3 Zn1 C33 29.28(14) . . ?

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
N1 C1 C2 N2 0.7(6) . . . . ?
C9 C4 C5 C6 -0.8(8) . . . . ?
N2 C4 C5 C6 -179.0(4) . . . . ?
C4 C5 C6 C7 2.0(8) . . . . ?
C5 C6 C7 C8 -1.6(8) . . . . ?
C5 C6 C7 N3 -179.5(5) . . . . ?
C6 C7 C8 C9 0.1(7) . . . . ?
N3 C7 C8 C9 178.1(4) . . . . ?
C5 C4 C9 C8 -0.6(7) . . . . ?
N2 C4 C9 C8 177.5(4) . . . . ?
C7 C8 C9 C4 1.0(8) . . . . ?
C15 C10 C11 C12 1.2(7) . . . . ?
N3 C10 C11 C12 -178.1(4) . . . . ?
C10 C11 C12 C13 -2.2(7) . . . . ?
C11 C12 C13 C14 2.1(7) . . . . ?
C11 C12 C13 N4 -178.9(4) . . . . ?
C12 C13 C14 C15 -1.0(7) . . . . ?
N4 C13 C14 C15 -180.0(4) . . . . ?
C11 C10 C15 C14 -0.1(7) . . . . ?
N3 C10 C15 C14 179.2(4) . . . . ?
C13 C14 C15 C10 0.0(7) . . . . ?
N5 C17 C18 N4 0.4(6) . . . . ?
C24 C19 C20 C21 0.9(8) . . . . ?
N3 C19 C20 C21 177.1(5) . . . . ?
C19 C20 C21 C22 -0.8(9) . . . . ?
C20 C21 C22 C23 0.4(10) . . . . ?
C21 C22 C23 C24 -0.1(10) . . . . ?
C20 C19 C24 C23 -0.6(8) . . . . ?
N3 C19 C24 C23 -176.7(5) . . . . ?
C22 C23 C24 C19 0.2(9) . . . . ?
O2 C25 C26 C31 167.6(4) . . . . ?
O1 C25 C26 C31 -12.5(6) . . . . ?
O2 C25 C26 C27 -13.1(7) . . . . ?
O1 C25 C26 C27 166.8(4) . . . . ?
C31 C26 C27 C28 -0.1(7) . . . . ?
C25 C26 C27 C28 -179.4(4) . . . . ?
C26 C27 C28 C29 -0.7(7) . . . . ?
C27 C28 C29 C30 1.1(7) . . . . ?
C27 C28 C29 C32 -178.3(4) . . . . ?
C28 C29 C30 C31 -0.7(7) . . . . ?
C32 C29 C30 C31 178.7(4) . . . . ?
C29 C30 C31 C26 -0.1(7) . . . . ?
C27 C26 C31 C30 0.4(7) . . . . ?
C25 C26 C31 C30 179.8(4) . . . . ?
C28 C29 C32 C32 -178.2(3) . . . 2_554 ?
C30 C29 C32 C32 2.4(5) . . . 2_554 ?
O4 C33 C34 C35 179.5(5) . . . . ?
O3 C33 C34 C35 -1.2(7) . . . . ?
Zn1 C33 C34 C35 -131(3) . . . . ?
O4 C33 C34 C39 -0.5(7) . . . . ?
O3 C33 C34 C39 178.7(5) . . . . ?
Zn1 C33 C34 C39 49(3) . . . . ?
C39 C34 C35 C36 2.4(7) . . . . ?
C33 C34 C35 C36 -177.7(4) . . . . ?
C34 C35 C36 C37 -1.2(7) . . . . ?
C35 C36 C37 C38 -1.6(7) . . . . ?
C35 C36 C37 C40 178.1(4) . . . . ?
C36 C37 C38 C39 3.3(7) . . . . ?
C40 C37 C38 C39 -176.5(5) . . . . ?
C37 C38 C39 C34 -2.1(8) . . . . ?
C35 C34 C39 C38 -0.8(7) . . . . ?
C33 C34 C39 C38 179.3(4) . . . . ?
C36 C37 C40 C40 -14.3(9) . . . 3_755 ?
C38 C37 C40 C40 165.4(6) . . . 3_755 ?
N2 C3 N1 C1 0.1(5) . . . . ?
N2 C3 N1 Zn1 176.8(3) . . . . ?
C2 C1 N1 C3 -0.6(5) . . . . ?
C2 C1 N1 Zn1 -177.0(3) . . . . ?
N1 C3 N2 C2 0.3(5) . . . . ?
N1 C3 N2 C4 178.4(4) . . . . ?
C1 C2 N2 C3 -0.6(5) . . . . ?
C1 C2 N2 C4 -178.6(4) . . . . ?
C9 C4 N2 C3 -38.2(6) . . . . ?
C5 C4 N2 C3 140.0(5) . . . . ?
C9 C4 N2 C2 139.5(5) . . . . ?
C5 C4 N2 C2 -42.4(7) . . . . ?
C11 C10 N3 C7 -29.0(7) . . . . ?
C15 C10 N3 C7 151.7(5) . . . . ?
C11 C10 N3 C19 129.4(5) . . . . ?
C15 C10 N3 C19 -49.9(6) . . . . ?
C6 C7 N3 C10 -40.7(7) . . . . ?
C8 C7 N3 C10 141.4(5) . . . . ?
C6 C7 N3 C19 160.8(4) . . . . ?
C8 C7 N3 C19 -17.1(6) . . . . ?
C24 C19 N3 C10 -51.7(6) . . . . ?
C20 C19 N3 C10 132.2(5) . . . . ?
C24 C19 N3 C7 107.7(5) . . . . ?
C20 C19 N3 C7 -68.4(6) . . . . ?
N5 C16 N4 C18 -1.1(5) . . . . ?
N5 C16 N4 C13 178.8(4) . . . . ?
C17 C18 N4 C16 0.4(6) . . . . ?
C17 C18 N4 C13 -179.6(4) . . . . ?
C14 C13 N4 C16 -138.2(5) . . . . ?
C12 C13 N4 C16 42.8(6) . . . . ?
C14 C13 N4 C18 41.7(7) . . . . ?
C12 C13 N4 C18 -137.2(5) . . . . ?
N4 C16 N5 C17 1.4(5) . . . . ?
N4 C16 N5 Zn1 -171.9(3) . . . 1_445 ?
C18 C17 N5 C16 -1.1(6) . . . . ?
C18 C17 N5 Zn1 171.9(4) . . . 1_445 ?
O2 C25 O1 Zn1 2.1(6) . . . . ?
C26 C25 O1 Zn1 -177.7(3) . . . . ?
O4 C33 O3 Zn1 4.8(5) . . . . ?
C34 C33 O3 Zn1 -174.4(4) . . . . ?
O3 C33 O4 Zn1 -5.2(6) . . . . ?
C34 C33 O4 Zn1 174.0(4) . . . . ?
C25 O1 Zn1 N1 45.2(4) . . . . ?
C25 O1 Zn1 N5 -68.6(3) . . . 1_665 ?
C25 O1 Zn1 O4 -169.2(3) . . . . ?
C25 O1 Zn1 O3 139.1(3) . . . . ?
C25 O1 Zn1 C33 164.0(3) . . . . ?
C3 N1 Zn1 O1 -48.7(4) . . . . ?
C1 N1 Zn1 O1 127.1(4) . . . . ?
C3 N1 Zn1 N5 70.1(4) . . . 1_665 ?
C1 N1 Zn1 N5 -114.1(4) . . . 1_665 ?
C3 N1 Zn1 O4 164.6(3) . . . . ?
C1 N1 Zn1 O4 -19.6(4) . . . . ?
C3 N1 Zn1 O3 -140.2(4) . . . . ?
C1 N1 Zn1 O3 35.6(4) . . . . ?
C3 N1 Zn1 C33 -165.7(3) . . . . ?
C1 N1 Zn1 C33 10.1(4) . . . . ?
C33 O4 Zn1 O1 -65.2(4) . . . . ?
C33 O4 Zn1 N1 78.7(4) . . . . ?
C33 O4 Zn1 N5 -178.3(4) . . . 1_665 ?
C33 O4 Zn1 O3 2.9(3) . . . . ?
C33 O3 Zn1 O1 124.0(3) . . . . ?
C33 O3 Zn1 N1 -123.5(3) . . . . ?
C33 O3 Zn1 N5 -5.1(5) . . . 1_665 ?
C33 O3 Zn1 O4 -2.9(3) . . . . ?
O4 C33 Zn1 O1 125.6(4) . . . . ?
O3 C33 Zn1 O1 -59.5(3) . . . . ?
C34 C33 Zn1 O1 73(3) . . . . ?
O4 C33 Zn1 N1 -113.3(4) . . . . ?
O3 C33 Zn1 N1 61.6(3) . . . . ?
C34 C33 Zn1 N1 -166(3) . . . . ?
O4 C33 Zn1 N5 1.9(4) . . . 1_665 ?
O3 C33 Zn1 N5 176.8(3) . . . 1_665 ?
C34 C33 Zn1 N5 -51(3) . . . 1_665 ?
O3 C33 Zn1 O4 174.9(5) . . . . ?
C34 C33 Zn1 O4 -53(3) . . . . ?
O4 C33 Zn1 O3 -174.9(5) . . . . ?
C34 C33 Zn1 O3 132(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.15
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.155
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1432680'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C38 H29 Cd N5 O6'
_chemical_formula_sum            'C38 H29 Cd N5 O6'
_chemical_formula_weight         764.06

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'
Cd Cd -0.8075 1.2024 '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                   16.8782(7)
_cell_length_b                   21.3492(9)
_cell_length_c                   20.0506(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1970(10)
_cell_angle_gamma                90.00
_cell_volume                     6689.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8300
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3104
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            24642
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         28.29
_reflns_number_total             8300
_reflns_number_gt                6173
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0633P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8300
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.54673(19) 0.20888(16) 0.57700(17) 0.0397(7) Uani 1 1 d . . .
C2 C 0.47066(18) 0.22540(15) 0.59532(15) 0.0367(6) Uani 1 1 d . . .
C3 C 0.4546(2) 0.19637(16) 0.65027(17) 0.0452(8) Uani 1 1 d . . .
H3 H 0.4939 0.1678 0.6798 0.054 Uiso 1 1 calc R . .
C4 C 0.3802(2) 0.20936(19) 0.66199(17) 0.0516(9) Uani 1 1 d . . .
H4 H 0.3699 0.1899 0.6994 0.062 Uiso 1 1 calc R . .
C5 C 0.32228(19) 0.25088(18) 0.61819(16) 0.0458(8) Uani 1 1 d . . .
C6 C 0.3368(2) 0.28055(19) 0.56334(19) 0.0536(9) Uani 1 1 d . . .
H6 H 0.2972 0.3089 0.5338 0.064 Uiso 1 1 calc R . .
C7 C 0.4112(2) 0.26781(18) 0.55245(19) 0.0537(9) Uani 1 1 d . . .
H7 H 0.4216 0.2881 0.5155 0.064 Uiso 1 1 calc R . .
C8 C 0.23014(19) 0.26430(17) 0.68438(16) 0.0434(8) Uani 1 1 d . . .
C9 C 0.2914(2) 0.28477(19) 0.74740(18) 0.0504(9) Uani 1 1 d . . .
H9 H 0.3452 0.2965 0.7491 0.060 Uiso 1 1 calc R . .
C10 C 0.27249(19) 0.28786(16) 0.80847(16) 0.0424(7) Uani 1 1 d . . .
H10 H 0.3141 0.3014 0.8516 0.051 Uiso 1 1 calc R . .
C11 C 0.19223(17) 0.27110(14) 0.80656(14) 0.0332(6) Uani 1 1 d . . .
C12 C 0.12987(18) 0.25254(15) 0.74151(15) 0.0390(7) Uani 1 1 d . . .
H12 H 0.0753 0.2425 0.7392 0.047 Uiso 1 1 calc R . .
C13 C 0.14878(19) 0.24902(17) 0.68011(16) 0.0428(7) Uani 1 1 d . . .
H13 H 0.1072 0.2365 0.6365 0.051 Uiso 1 1 calc R . .
C14 C 0.17282(19) 0.27421(14) 0.87341(15) 0.0357(6) Uani 1 1 d . . .
C15 C 0.5727(2) 0.05408(18) 0.46496(19) 0.0567(9) Uani 1 1 d . . .
H15 H 0.6121 0.0408 0.5093 0.068 Uiso 1 1 calc R . .
C16 C 0.5149(2) 0.01686(18) 0.41673(19) 0.0575(9) Uani 1 1 d . . .
H16 H 0.5067 -0.0257 0.4214 0.069 Uiso 1 1 calc R . .
C17 C 0.50324(19) 0.11229(15) 0.37602(16) 0.0409(7) Uani 1 1 d . . .
H17 H 0.4842 0.1470 0.3462 0.049 Uiso 1 1 calc R . .
C18 C 0.40513(17) 0.03371(15) 0.29315(16) 0.0391(7) Uani 1 1 d . . .
C19 C 0.3645(2) -0.02293(18) 0.29144(19) 0.0557(9) Uani 1 1 d . . .
H19 H 0.3788 -0.0472 0.3329 0.067 Uiso 1 1 calc R . .
C20 C 0.3023(2) -0.04307(18) 0.22748(19) 0.0580(10) Uani 1 1 d . . .
H20 H 0.2750 -0.0812 0.2262 0.070 Uiso 1 1 calc R . .
C21 C 0.28006(18) -0.00768(16) 0.16572(17) 0.0439(7) Uani 1 1 d . . .
C22 C 0.3208(2) 0.04838(16) 0.16772(17) 0.0467(8) Uani 1 1 d . . .
H22 H 0.3061 0.0726 0.1263 0.056 Uiso 1 1 calc R . .
C23 C 0.38370(19) 0.06901(16) 0.23135(17) 0.0448(7) Uani 1 1 d . . .
H23 H 0.4115 0.1068 0.2322 0.054 Uiso 1 1 calc R . .
C24 C 0.13526(18) -0.04769(16) 0.10293(17) 0.0435(7) Uani 1 1 d . . .
C25 C 0.0926(2) -0.10003(17) 0.0661(2) 0.0550(9) Uani 1 1 d . . .
H25 H 0.1161 -0.1233 0.0389 0.066 Uiso 1 1 calc R . .
C26 C 0.0149(2) -0.11829(16) 0.0691(2) 0.0526(9) Uani 1 1 d . . .
H26 H -0.0134 -0.1535 0.0440 0.063 Uiso 1 1 calc R . .
C27 C -0.01985(17) -0.08425(15) 0.10899(15) 0.0378(6) Uani 1 1 d . . .
C28 C 0.02213(18) -0.03157(16) 0.14616(17) 0.0440(7) Uani 1 1 d . . .
H28 H -0.0017 -0.0083 0.1731 0.053 Uiso 1 1 calc R . .
C29 C 0.0995(2) -0.01374(16) 0.14316(18) 0.0485(8) Uani 1 1 d . . .
H29 H 0.1277 0.0214 0.1685 0.058 Uiso 1 1 calc R . .
C30 C -0.16657(17) -0.12572(15) 0.05374(16) 0.0386(7) Uani 1 1 d . . .
H30 H -0.1644 -0.1338 0.0089 0.046 Uiso 1 1 calc R . .
C31 C -0.1297(2) -0.09713(17) 0.16526(17) 0.0464(8) Uani 1 1 d . . .
H31 H -0.0988 -0.0821 0.2114 0.056 Uiso 1 1 calc R . .
C32 C -0.2102(2) -0.11820(16) 0.14052(17) 0.0437(7) Uani 1 1 d . . .
H32 H -0.2449 -0.1202 0.1671 0.052 Uiso 1 1 calc R . .
C33 C 0.2373(2) -0.04699(16) 0.04061(17) 0.0445(7) Uani 1 1 d . . .
C34 C 0.1812(2) -0.03517(18) -0.0292(2) 0.0577(9) Uani 1 1 d . . .
H34 H 0.1289 -0.0159 -0.0375 0.069 Uiso 1 1 calc R . .
C35 C 0.2030(3) -0.0520(2) -0.0861(2) 0.0700(11) Uani 1 1 d . . .
H35 H 0.1649 -0.0439 -0.1327 0.084 Uiso 1 1 calc R . .
C36 C 0.2794(3) -0.0804(2) -0.0760(2) 0.0690(11) Uani 1 1 d . . .
H36 H 0.2930 -0.0916 -0.1152 0.083 Uiso 1 1 calc R . .
C37 C 0.3349(3) -0.0919(2) -0.0077(2) 0.0668(11) Uani 1 1 d . . .
H37 H 0.3873 -0.1108 0.0000 0.080 Uiso 1 1 calc R . .
C38 C 0.3140(2) -0.07558(18) 0.0512(2) 0.0556(9) Uani 1 1 d . . .
H38 H 0.3522 -0.0841 0.0977 0.067 Uiso 1 1 calc R . .
N1 N 0.56580(16) 0.11366(13) 0.44021(13) 0.0430(6) Uani 1 1 d . . .
N2 N 0.47056(15) 0.05436(13) 0.35923(13) 0.0400(6) Uani 1 1 d . . .
N3 N 0.21445(16) -0.02908(15) 0.09985(15) 0.0500(7) Uani 1 1 d . . .
N4 N -0.10120(14) -0.10182(12) 0.11002(13) 0.0374(6) Uani 1 1 d . . .
N5 N -0.23398(15) -0.13632(12) 0.07012(13) 0.0380(6) Uani 1 1 d . . .
O1 O 0.56078(13) 0.24495(11) 0.53203(12) 0.0445(5) Uani 1 1 d . . .
O2 O 0.59054(15) 0.16187(13) 0.60405(13) 0.0572(6) Uani 1 1 d . . .
O3 O 0.24192(14) 0.26114(15) 0.61997(12) 0.0629(8) Uani 1 1 d . . .
O4 O 0.23513(14) 0.28721(11) 0.93235(11) 0.0442(5) Uani 1 1 d . . .
O5 O 0.09907(14) 0.26503(12) 0.87080(12) 0.0502(6) Uani 1 1 d . . .
Cd1 Cd 0.654552(12) 0.196375(10) 0.501103(10) 0.03318(8) Uani 1 1 d . . .
OW1 O 0.009(3) 0.1188(13) 0.2129(18) 0.87(3) Uiso 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
C1 O2 1.243(4) . ?
C1 O1 1.274(4) . ?
C1 C2 1.505(4) . ?
C2 C3 1.377(4) . ?
C2 C7 1.383(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(4) . ?
C5 O3 1.388(3) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.368(4) . ?
C8 O3 1.381(3) . ?
C8 C13 1.382(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(4) . ?
C11 C14 1.497(4) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O5 1.241(3) . ?
C14 O4 1.281(4) . ?
C15 C16 1.344(5) . ?
C15 N1 1.354(4) . ?
C15 H15 0.9300 . ?
C16 N2 1.371(4) . ?
C16 H16 0.9300 . ?
C17 N1 1.321(4) . ?
C17 N2 1.344(4) . ?
C17 H17 0.9300 . ?
C18 C23 1.377(4) . ?
C18 C19 1.384(5) . ?
C18 N2 1.437(4) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(4) . ?
C21 N3 1.440(4) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.382(5) . ?
C24 C25 1.383(4) . ?
C24 N3 1.418(4) . ?
C25 C26 1.391(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(4) . ?
C27 N4 1.431(3) . ?
C28 C29 1.383(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N5 1.317(4) . ?
C30 N4 1.345(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.337(4) . ?
C31 N4 1.368(4) . ?
C31 H31 0.9300 . ?
C32 N5 1.369(4) . ?
C32 H32 0.9300 . ?
C33 C38 1.373(5) . ?
C33 C34 1.384(5) . ?
C33 N3 1.432(4) . ?
C34 C35 1.372(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.369(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.358(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.399(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
N1 Cd1 2.339(3) . ?
N5 Cd1 2.265(2) 6_455 ?
O1 Cd1 2.1695(19) . ?
O4 Cd1 2.300(2) 8_456 ?
O5 Cd1 2.556(2) 8_456 ?
Cd1 N5 2.265(2) 6_656 ?
Cd1 O4 2.300(2) 8 ?
Cd1 O5 2.556(2) 8 ?
OW1 OW1 1.62(6) 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
O2 C1 O1 123.9(3) . . ?
O2 C1 C2 120.3(3) . . ?
O1 C1 C2 115.8(3) . . ?
C3 C2 C7 118.4(3) . . ?
C3 C2 C1 122.3(3) . . ?
C7 C2 C1 119.2(3) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 O3 123.7(3) . . ?
C6 C5 O3 114.9(3) . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C2 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C9 C8 O3 123.6(3) . . ?
C9 C8 C13 121.3(3) . . ?
O3 C8 C13 114.9(3) . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 C14 120.4(3) . . ?
C12 C11 C14 120.6(3) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C8 C13 C12 119.3(3) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
O5 C14 O4 122.3(3) . . ?
O5 C14 C11 120.7(3) . . ?
O4 C14 C11 117.0(3) . . ?
C16 C15 N1 110.7(3) . . ?
C16 C15 H15 124.7 . . ?
N1 C15 H15 124.7 . . ?
C15 C16 N2 106.1(3) . . ?
C15 C16 H16 127.0 . . ?
N2 C16 H16 127.0 . . ?
N1 C17 N2 111.4(3) . . ?
N1 C17 H17 124.3 . . ?
N2 C17 H17 124.3 . . ?
C23 C18 C19 119.8(3) . . ?
C23 C18 N2 120.7(3) . . ?
C19 C18 N2 119.5(3) . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 N3 120.4(3) . . ?
C20 C21 N3 120.3(3) . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.2(3) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C29 C24 C25 118.8(3) . . ?
C29 C24 N3 120.4(3) . . ?
C25 C24 N3 120.8(3) . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 N4 119.7(3) . . ?
C28 C27 N4 120.2(3) . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C24 C29 C28 120.6(3) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
N5 C30 N4 111.6(3) . . ?
N5 C30 H30 124.2 . . ?
N4 C30 H30 124.2 . . ?
C32 C31 N4 107.1(3) . . ?
C32 C31 H31 126.4 . . ?
N4 C31 H31 126.4 . . ?
C31 C32 N5 109.8(3) . . ?
C31 C32 H32 125.1 . . ?
N5 C32 H32 125.1 . . ?
C38 C33 C34 118.8(3) . . ?
C38 C33 N3 121.6(3) . . ?
C34 C33 N3 119.6(3) . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 121.8(4) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C35 118.8(4) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.3(3) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C17 N1 C15 105.2(3) . . ?
C17 N1 Cd1 130.1(2) . . ?
C15 N1 Cd1 124.6(2) . . ?
C17 N2 C16 106.5(3) . . ?
C17 N2 C18 127.8(3) . . ?
C16 N2 C18 125.6(3) . . ?
C24 N3 C33 121.0(3) . . ?
C24 N3 C21 117.4(3) . . ?
C33 N3 C21 119.4(2) . . ?
C30 N4 C31 106.2(2) . . ?
C30 N4 C27 125.1(2) . . ?
C31 N4 C27 128.7(2) . . ?
C30 N5 C32 105.3(2) . . ?
C30 N5 Cd1 122.8(2) . 6_455 ?
C32 N5 Cd1 129.9(2) . 6_455 ?
C1 O1 Cd1 105.32(19) . . ?
C8 O3 C5 121.3(2) . . ?
C14 O4 Cd1 96.93(17) . 8_456 ?
C14 O5 Cd1 86.08(17) . 8_456 ?
O1 Cd1 N5 128.55(8) . 6_656 ?
O1 Cd1 O4 139.37(8) . 8 ?
N5 Cd1 O4 84.82(8) 6_656 8 ?
O1 Cd1 N1 96.76(9) . . ?
N5 Cd1 N1 96.42(9) 6_656 . ?
O4 Cd1 N1 102.08(9) 8 . ?
O1 Cd1 O5 96.49(8) . 8 ?
N5 Cd1 O5 134.90(8) 6_656 8 ?
O4 Cd1 O5 53.80(7) 8 8 ?
N1 Cd1 O5 78.15(8) . 8 ?

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
O2 C1 C2 C3 10.8(5) . . . . ?
O1 C1 C2 C3 -170.6(3) . . . . ?
O2 C1 C2 C7 -164.3(3) . . . . ?
O1 C1 C2 C7 14.3(5) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C4 -174.9(3) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C3 C4 C5 O3 171.9(3) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
O3 C5 C6 C7 -173.0(3) . . . . ?
C5 C6 C7 C2 0.6(6) . . . . ?
C3 C2 C7 C6 -0.8(6) . . . . ?
C1 C2 C7 C6 174.5(3) . . . . ?
O3 C8 C9 C10 178.2(3) . . . . ?
C13 C8 C9 C10 2.5(6) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 C12 -1.7(5) . . . . ?
C9 C10 C11 C14 179.5(3) . . . . ?
C10 C11 C12 C13 2.0(5) . . . . ?
C14 C11 C12 C13 -179.2(3) . . . . ?
C9 C8 C13 C12 -2.2(6) . . . . ?
O3 C8 C13 C12 -178.1(3) . . . . ?
C11 C12 C13 C8 -0.2(5) . . . . ?
C10 C11 C14 O5 173.2(3) . . . . ?
C12 C11 C14 O5 -5.6(5) . . . . ?
C10 C11 C14 O4 -6.2(4) . . . . ?
C12 C11 C14 O4 175.0(3) . . . . ?
N1 C15 C16 N2 0.6(5) . . . . ?
C23 C18 C19 C20 -0.4(5) . . . . ?
N2 C18 C19 C20 -179.2(3) . . . . ?
C18 C19 C20 C21 -0.2(6) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C19 C20 C21 N3 -179.3(3) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
N3 C21 C22 C23 179.7(3) . . . . ?
C19 C18 C23 C22 0.9(5) . . . . ?
N2 C18 C23 C22 179.6(3) . . . . ?
C21 C22 C23 C18 -0.7(5) . . . . ?
C29 C24 C25 C26 0.2(6) . . . . ?
N3 C24 C25 C26 -180.0(3) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C25 C26 C27 N4 177.8(3) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
N4 C27 C28 C29 -178.0(3) . . . . ?
C25 C24 C29 C28 -0.4(5) . . . . ?
N3 C24 C29 C28 179.8(3) . . . . ?
C27 C28 C29 C24 0.5(5) . . . . ?
N4 C31 C32 N5 -0.1(4) . . . . ?
C38 C33 C34 C35 0.0(5) . . . . ?
N3 C33 C34 C35 179.7(3) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C37 -0.2(7) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C34 C33 C38 C37 0.4(5) . . . . ?
N3 C33 C38 C37 -179.3(3) . . . . ?
C36 C37 C38 C33 -0.7(6) . . . . ?
N2 C17 N1 C15 -0.1(4) . . . . ?
N2 C17 N1 Cd1 176.97(19) . . . . ?
C16 C15 N1 C17 -0.3(4) . . . . ?
C16 C15 N1 Cd1 -177.6(3) . . . . ?
N1 C17 N2 C16 0.5(4) . . . . ?
N1 C17 N2 C18 -176.7(3) . . . . ?
C15 C16 N2 C17 -0.6(4) . . . . ?
C15 C16 N2 C18 176.6(3) . . . . ?
C23 C18 N2 C17 17.3(5) . . . . ?
C19 C18 N2 C17 -163.9(3) . . . . ?
C23 C18 N2 C16 -159.3(3) . . . . ?
C19 C18 N2 C16 19.5(5) . . . . ?
C29 C24 N3 C33 -156.4(3) . . . . ?
C25 C24 N3 C33 23.8(5) . . . . ?
C29 C24 N3 C21 40.8(5) . . . . ?
C25 C24 N3 C21 -139.0(3) . . . . ?
C38 C33 N3 C24 -127.9(4) . . . . ?
C34 C33 N3 C24 52.4(5) . . . . ?
C38 C33 N3 C21 34.6(5) . . . . ?
C34 C33 N3 C21 -145.2(3) . . . . ?
C22 C21 N3 C24 -128.8(3) . . . . ?
C20 C21 N3 C24 50.8(5) . . . . ?
C22 C21 N3 C33 68.1(4) . . . . ?
C20 C21 N3 C33 -112.2(4) . . . . ?
N5 C30 N4 C31 0.0(4) . . . . ?
N5 C30 N4 C27 -178.8(3) . . . . ?
C32 C31 N4 C30 0.1(4) . . . . ?
C32 C31 N4 C27 178.8(3) . . . . ?
C26 C27 N4 C30 -35.3(5) . . . . ?
C28 C27 N4 C30 142.3(3) . . . . ?
C26 C27 N4 C31 146.2(4) . . . . ?
C28 C27 N4 C31 -36.2(5) . . . . ?
N4 C30 N5 C32 0.0(4) . . . . ?
N4 C30 N5 Cd1 -165.4(2) . . . 6_455 ?
C31 C32 N5 C30 0.0(4) . . . . ?
C31 C32 N5 Cd1 164.0(2) . . . 6_455 ?
O2 C1 O1 Cd1 10.7(4) . . . . ?
C2 C1 O1 Cd1 -167.8(2) . . . . ?
C9 C8 O3 C5 29.5(6) . . . . ?
C13 C8 O3 C5 -154.6(3) . . . . ?
C4 C5 O3 C8 40.9(5) . . . . ?
C6 C5 O3 C8 -146.0(4) . . . . ?
O5 C14 O4 Cd1 -10.4(3) . . . 8_456 ?
C11 C14 O4 Cd1 169.0(2) . . . 8_456 ?
O4 C14 O5 Cd1 9.3(3) . . . 8_456 ?
C11 C14 O5 Cd1 -170.0(3) . . . 8_456 ?
C1 O1 Cd1 N5 -36.6(2) . . . 6_656 ?
C1 O1 Cd1 O4 -175.34(17) . . . 8 ?
C1 O1 Cd1 N1 67.2(2) . . . . ?
C1 O1 Cd1 O5 146.0(2) . . . 8 ?
C17 N1 Cd1 O1 75.7(3) . . . . ?
C15 N1 Cd1 O1 -107.7(3) . . . . ?
C17 N1 Cd1 N5 -154.1(3) . . . 6_656 ?
C15 N1 Cd1 N5 22.5(3) . . . 6_656 ?
C17 N1 Cd1 O4 -68.1(3) . . . 8 ?
C15 N1 Cd1 O4 108.5(3) . . . 8 ?
C17 N1 Cd1 O5 -19.5(3) . . . 8 ?
C15 N1 Cd1 O5 157.1(3) . . . 8 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.159
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1432681'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C76 H54 Cd2 N10 O8'
_chemical_formula_sum            'C76 H54 Cd2 N10 O8'
_chemical_formula_weight         1460.09

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'
Cd Cd -0.8075 1.2024 '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                   9.7159(19)
_cell_length_b                   11.154(2)
_cell_length_c                   16.493(3)
_cell_angle_alpha                72.729(3)
_cell_angle_beta                 78.866(4)
_cell_angle_gamma                85.786(4)
_cell_volume                     1674.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8273
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            12504
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         28.40
_reflns_number_total             8273
_reflns_number_gt                5921
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0809P)²+0.8086P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8273
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
C1 C -0.2110(5) 1.1276(4) 0.4448(3) 0.0614(10) Uani 1 1 d . . .
C2 C -0.2935(4) 1.2414(3) 0.4592(2) 0.0565(9) Uani 1 1 d . A .
C3 C -0.3465(10) 1.3263(9) 0.3953(6) 0.061(2) Uiso 0.485(9) 1 d P A 1
C4 C -0.4286(10) 1.4271(9) 0.4111(6) 0.061(2) Uiso 0.485(9) 1 d P A 1
C3' C -0.4138(11) 1.2824(9) 0.4152(6) 0.065(2) Uiso 0.515(9) 1 d P A 2
C4' C -0.4983(10) 1.3809(8) 0.4327(6) 0.062(2) Uiso 0.515(9) 1 d P A 2
C5 C -0.4557(4) 1.4462(3) 0.4911(2) 0.0560(9) Uani 1 1 d . . .
C6 C -0.3665(5) 1.3841(5) 0.5419(4) 0.0833(16) Uani 1 1 d . A .
H6 H -0.3582 1.4097 0.5895 0.100 Uiso 1 1 calc R . .
C7 C -0.2853(5) 1.2822(5) 0.5262(4) 0.0830(16) Uani 1 1 d . . .
H7 H -0.2243 1.2419 0.5633 0.100 Uiso 1 1 calc R A .
C8 C 0.1457(4) 0.9152(5) 0.2788(2) 0.0633(10) Uani 1 1 d . A .
C9 C 0.2503(4) 0.9423(4) 0.1956(2) 0.0544(9) Uani 1 1 d . . .
C10 C 0.3458(5) 1.0361(4) 0.1743(3) 0.0682(12) Uani 1 1 d . . .
H10 H 0.3449 1.0854 0.2111 0.082 Uiso 1 1 calc R . .
C11 C 0.4440(5) 1.0581(4) 0.0983(3) 0.0681(11) Uani 1 1 d . . .
H11 H 0.5099 1.1205 0.0859 0.082 Uiso 1 1 calc R . .
C12 C 0.4460(3) 0.9888(3) 0.0404(2) 0.0454(7) Uani 1 1 d . . .
C13 C 0.3461(4) 0.8994(5) 0.0612(3) 0.0659(11) Uani 1 1 d . . .
H13 H 0.3417 0.8544 0.0225 0.079 Uiso 1 1 calc R . .
C14 C 0.2517(5) 0.8741(5) 0.1380(3) 0.0666(11) Uani 1 1 d . . .
H14 H 0.1879 0.8099 0.1512 0.080 Uiso 1 1 calc R . .
C15 C -0.1010(6) 0.6308(4) 0.5318(3) 0.0810(15) Uani 1 1 d . A .
H15 H -0.0785 0.6016 0.4835 0.097 Uiso 1 1 calc R . .
C16 C -0.1302(7) 0.5573(4) 0.6146(3) 0.0858(16) Uani 1 1 d . A .
H16 H -0.1316 0.4701 0.6336 0.103 Uiso 1 1 calc R . .
C17 C -0.1434(4) 0.7552(3) 0.6115(2) 0.0551(9) Uani 1 1 d . A .
H17 H -0.1559 0.8275 0.6293 0.066 Uiso 1 1 calc R . .
C18 C -0.1911(5) 0.6015(4) 0.7573(2) 0.0637(11) Uani 1 1 d . A .
C19 C -0.2685(7) 0.4958(5) 0.8002(3) 0.096(2) Uani 1 1 d . . .
H19 H -0.3049 0.4522 0.7692 0.115 Uiso 1 1 calc R . .
C20 C -0.2924(7) 0.4543(5) 0.8894(3) 0.101(2) Uani 1 1 d . . .
H20 H -0.3461 0.3834 0.9181 0.121 Uiso 1 1 calc R . .
C21 C -0.2374(5) 0.5168(4) 0.9366(3) 0.0713(13) Uani 1 1 d . . .
C22 C -0.1673(5) 0.6270(4) 0.8929(3) 0.0634(11) Uani 1 1 d . . .
H22 H -0.1349 0.6729 0.9239 0.076 Uiso 1 1 calc R . .
C23 C -0.1443(5) 0.6706(4) 0.8032(3) 0.0608(10) Uani 1 1 d . . .
H23 H -0.0979 0.7455 0.7744 0.073 Uiso 1 1 calc R . .
C24 C -0.2555(5) 0.5334(5) 1.0847(3) 0.0699(12) Uani 1 1 d . . .
C25 C -0.1875(5) 0.4960(5) 1.1553(3) 0.0722(12) Uani 1 1 d . . .
H25 H -0.1324 0.4230 1.1637 0.087 Uiso 1 1 calc R . .
C26 C -0.2005(5) 0.5654(5) 1.2129(3) 0.0725(12) Uani 1 1 d . . .
H26 H -0.1559 0.5378 1.2604 0.087 Uiso 1 1 calc R . .
C27 C -0.2781(5) 0.6743(5) 1.2013(3) 0.0689(11) Uani 1 1 d . . .
C28 C -0.3440(6) 0.7154(6) 1.1306(4) 0.0883(16) Uani 1 1 d . . .
H28 H -0.3955 0.7904 1.1215 0.106 Uiso 1 1 calc R . .
C29 C -0.3334(6) 0.6457(6) 1.0737(3) 0.0891(16) Uani 1 1 d . . .
H29 H -0.3792 0.6737 1.0267 0.107 Uiso 1 1 calc R . .
C30 C -0.4020(6) 0.8089(6) 1.2919(4) 0.0952(17) Uani 1 1 d . . .
H30 H -0.4917 0.8120 1.2793 0.114 Uiso 1 1 calc R . .
C31 C -0.1806(5) 0.7688(4) 1.2953(3) 0.0653(11) Uani 1 1 d . . .
H31 H -0.0898 0.7374 1.2842 0.078 Uiso 1 1 calc R . .
C32 C -0.3594(6) 0.8641(6) 1.3455(4) 0.0938(17) Uani 1 1 d . . .
H32 H -0.4168 0.9120 1.3764 0.113 Uiso 1 1 calc R . .
C33 C -0.2024(7) 0.3284(5) 1.0539(3) 0.0794(16) Uani 1 1 d . . .
C34 C -0.0916(7) 0.2810(5) 1.0073(4) 0.0913(18) Uani 1 1 d . . .
H34 H -0.0455 0.3315 0.9548 0.110 Uiso 1 1 calc R . .
C35 C -0.0473(10) 0.1550(7) 1.0391(6) 0.129(3) Uani 1 1 d . . .
H35 H 0.0281 0.1229 1.0073 0.155 Uiso 1 1 calc R . .
C36 C -0.1128(15) 0.0820(9) 1.1141(8) 0.162(5) Uani 1 1 d . . .
H36 H -0.0818 -0.0005 1.1346 0.195 Uiso 1 1 calc R . .
C37 C -0.2217(14) 0.1255(8) 1.1601(5) 0.149(5) Uani 1 1 d . . .
H37 H -0.2659 0.0726 1.2122 0.178 Uiso 1 1 calc R . .
C38 C -0.2724(9) 0.2511(6) 1.1313(4) 0.115(3) Uani 1 1 d . . .
H38 H -0.3499 0.2806 1.1633 0.138 Uiso 1 1 calc R . .
N1 N -0.1099(4) 0.7544(3) 0.5304(2) 0.0589(8) Uani 1 1 d . . .
N2 N -0.1572(4) 0.6379(3) 0.6650(2) 0.0617(9) Uani 1 1 d . . .
N3 N -0.2470(5) 0.4596(4) 1.0274(2) 0.0773(11) Uani 1 1 d . . .
N4 N -0.2877(4) 0.7481(4) 1.2602(2) 0.0719(10) Uani 1 1 d . . .
N5 N -0.2213(4) 0.8397(4) 1.3475(2) 0.0693(10) Uani 1 1 d . . .
O1 O -0.1414(4) 1.0651(3) 0.4954(2) 0.0807(10) Uani 1 1 d . . .
O2 O -0.1733(8) 1.1230(7) 0.3691(5) 0.075(2) Uiso 0.485(9) 1 d P . 1
O2' O -0.2515(8) 1.0778(7) 0.3890(4) 0.075(2) Uiso 0.515(9) 1 d P . 2
O3 O 0.1059(4) 1.0060(3) 0.3081(2) 0.0852(10) Uani 1 1 d . . .
O4 O 0.1027(3) 0.8060(3) 0.31354(19) 0.0750(8) Uani 1 1 d . . .
Cd1 Cd -0.06949(3) 0.92138(2) 0.414184(16) 0.05903(13) 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
C1 O1 1.202(5) . ?
C1 O2 1.246(8) . ?
C1 O2' 1.335(8) . ?
C1 C2 1.506(5) . ?
C1 Cd1 2.719(3) . ?
C2 C7 1.332(6) . ?
C2 C3 1.348(9) . ?
C2 C3' 1.468(10) . ?
C3 C4 1.389(12) . ?
C4 C5 1.371(10) . ?
C3' C4' 1.388(12) . ?
C4' C5 1.498(10) . ?
C5 C6 1.334(6) . ?
C5 C5 1.493(6) 2_486 ?
C6 C7 1.394(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O4 1.247(5) . ?
C8 O3 1.252(5) . ?
C8 C9 1.506(5) . ?
C9 C10 1.370(6) . ?
C9 C14 1.380(6) . ?
C10 C11 1.390(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(5) . ?
C12 C12 1.497(7) 2_675 ?
C13 C14 1.380(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.355(6) . ?
C15 N1 1.368(5) . ?
C15 H15 0.9300 . ?
C16 N2 1.375(6) . ?
C16 H16 0.9300 . ?
C17 N1 1.317(5) . ?
C17 N2 1.343(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(6) . ?
C18 C23 1.379(6) . ?
C18 N2 1.433(5) . ?
C19 C20 1.383(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(6) . ?
C21 N3 1.430(5) . ?
C22 C23 1.393(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.392(6) . ?
C24 C29 1.397(8) . ?
C24 N3 1.414(6) . ?
C25 C26 1.376(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(7) . ?
C27 N4 1.435(6) . ?
C28 C29 1.371(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C32 1.354(9) . ?
C30 N4 1.358(6) . ?
C30 H30 0.9300 . ?
C31 N5 1.324(6) . ?
C31 N4 1.348(6) . ?
C31 H31 0.9300 . ?
C32 N5 1.354(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(9) . ?
C33 C38 1.391(7) . ?
C33 N3 1.456(7) . ?
C34 C35 1.412(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.332(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.328(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.424(12) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
N1 Cd1 2.235(3) . ?
N5 Cd1 2.374(4) 1_556 ?
O1 Cd1 2.367(3) . ?
O2 Cd1 2.364(7) . ?
O2' Cd1 2.397(7) . ?
O3 Cd1 2.227(3) . ?
Cd1 N5 2.374(4) 1_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 115.2(5) . . ?
O1 C1 O2' 119.3(4) . . ?
O2 C1 O2' 40.4(4) . . ?
O1 C1 C2 121.9(4) . . ?
O2 C1 C2 118.1(5) . . ?
O2' C1 C2 115.8(4) . . ?
O1 C1 Cd1 60.3(2) . . ?
O2 C1 Cd1 60.3(4) . . ?
O2' C1 Cd1 61.8(3) . . ?
C2 C1 Cd1 177.6(3) . . ?
C7 C2 C3 114.5(5) . . ?
C7 C2 C3' 118.5(5) . . ?
C3 C2 C3' 32.7(4) . . ?
C7 C2 C1 121.2(4) . . ?
C3 C2 C1 121.8(5) . . ?
C3' C2 C1 117.7(5) . . ?
C2 C3 C4 120.9(8) . . ?
C5 C4 C3 121.6(8) . . ?
C4' C3' C2 118.8(7) . . ?
C3' C4' C5 117.9(7) . . ?
C6 C5 C4 113.1(5) . . ?
C6 C5 C5 122.3(4) . 2_486 ?
C4 C5 C5 122.1(5) . 2_486 ?
C6 C5 C4' 116.7(4) . . ?
C4 C5 C4' 33.5(4) . . ?
C5 C5 C4' 118.3(5) 2_486 . ?
C5 C6 C7 122.4(4) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C2 C7 C6 121.3(4) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
O4 C8 O3 124.1(4) . . ?
O4 C8 C9 118.9(4) . . ?
O3 C8 C9 117.0(4) . . ?
C10 C9 C14 118.0(3) . . ?
C10 C9 C8 121.1(4) . . ?
C14 C9 C8 120.9(4) . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 117.0(3) . . ?
C13 C12 C12 121.8(4) . 2_675 ?
C11 C12 C12 121.2(4) . 2_675 ?
C12 C13 C14 121.8(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 121.1(4) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C16 C15 N1 109.5(4) . . ?
C16 C15 H15 125.3 . . ?
N1 C15 H15 125.3 . . ?
C15 C16 N2 106.1(4) . . ?
C15 C16 H16 126.9 . . ?
N2 C16 H16 126.9 . . ?
N1 C17 N2 111.1(3) . . ?
N1 C17 H17 124.5 . . ?
N2 C17 H17 124.5 . . ?
C19 C18 C23 120.0(4) . . ?
C19 C18 N2 119.6(4) . . ?
C23 C18 N2 120.4(4) . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 118.4(4) . . ?
C22 C21 N3 123.0(4) . . ?
C20 C21 N3 118.4(4) . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 119.4(4) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C29 117.1(5) . . ?
C25 C24 N3 121.1(5) . . ?
C29 C24 N3 121.8(4) . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.5(5) . . ?
C26 C27 N4 120.5(4) . . ?
C28 C27 N4 120.0(5) . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 121.6(4) . . ?
C28 C29 H29 119.2 . . ?
C24 C29 H29 119.2 . . ?
C32 C30 N4 106.3(5) . . ?
C32 C30 H30 126.8 . . ?
N4 C30 H30 126.8 . . ?
N5 C31 N4 111.3(4) . . ?
N5 C31 H31 124.4 . . ?
N4 C31 H31 124.4 . . ?
C30 C32 N5 110.3(5) . . ?
C30 C32 H32 124.9 . . ?
N5 C32 H32 124.9 . . ?
C34 C33 C38 119.6(6) . . ?
C34 C33 N3 122.3(4) . . ?
C38 C33 N3 118.1(7) . . ?
C33 C34 C35 119.8(7) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.5(10) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 120.8(10) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 121.5(8) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C33 C38 C37 117.8(9) . . ?
C33 C38 H38 121.1 . . ?
C37 C38 H38 121.1 . . ?
C17 N1 C15 106.2(3) . . ?
C17 N1 Cd1 126.8(2) . . ?
C15 N1 Cd1 127.0(3) . . ?
C17 N2 C16 107.2(3) . . ?
C17 N2 C18 127.2(3) . . ?
C16 N2 C18 125.7(3) . . ?
C24 N3 C21 121.0(4) . . ?
C24 N3 C33 119.8(3) . . ?
C21 N3 C33 116.3(4) . . ?
C31 N4 C30 106.8(5) . . ?
C31 N4 C27 125.0(4) . . ?
C30 N4 C27 128.1(5) . . ?
C31 N5 C32 105.3(5) . . ?
C31 N5 Cd1 124.9(3) . 1_556 ?
C32 N5 Cd1 129.5(4) . 1_556 ?
C1 O1 Cd1 93.5(3) . . ?
C1 O2 Cd1 92.4(4) . . ?
C1 O2' Cd1 88.8(4) . . ?
C8 O3 Cd1 101.4(3) . . ?
O3 Cd1 N1 139.29(15) . . ?
O3 Cd1 O2 83.1(2) . . ?
N1 Cd1 O2 135.5(2) . . ?
O3 Cd1 O1 108.25(13) . . ?
N1 Cd1 O1 93.08(12) . . ?
O2 Cd1 O1 51.83(19) . . ?
O3 Cd1 N5 104.95(13) . 1_554 ?
N1 Cd1 N5 89.73(12) . 1_554 ?
O2 Cd1 N5 90.3(2) . 1_554 ?
O1 Cd1 N5 124.08(12) . 1_554 ?
O3 Cd1 O2' 102.0(2) . . ?
N1 Cd1 O2' 118.6(2) . . ?
O2 Cd1 O2' 21.65(19) . . ?
O1 Cd1 O2' 54.75(17) . . ?
N5 Cd1 O2' 75.33(19) 1_554 . ?
O3 Cd1 C1 102.26(13) . . ?
N1 Cd1 C1 110.97(13) . . ?
O2 Cd1 C1 27.26(19) . . ?
O1 Cd1 C1 26.19(12) . . ?
N5 Cd1 C1 103.60(13) 1_554 . ?
O2' Cd1 C1 29.40(18) . . ?

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
O1 C1 C2 C7 4.4(8) . . . . ?
O2 C1 C2 C7 -149.9(6) . . . . ?
O2' C1 C2 C7 164.6(6) . . . . ?
Cd1 C1 C2 C7 162(7) . . . . ?
O1 C1 C2 C3 165.5(7) . . . . ?
O2 C1 C2 C3 11.2(9) . . . . ?
O2' C1 C2 C3 -34.3(8) . . . . ?
Cd1 C1 C2 C3 -37(8) . . . . ?
O1 C1 C2 C3' -156.9(6) . . . . ?
O2 C1 C2 C3' 48.8(8) . . . . ?
O2' C1 C2 C3' 3.3(8) . . . . ?
Cd1 C1 C2 C3' 1(8) . . . . ?
C7 C2 C3 C4 -21.2(12) . . . . ?
C3' C2 C3 C4 84.0(12) . . . . ?
C1 C2 C3 C4 176.6(7) . . . . ?
C2 C3 C4 C5 1.8(15) . . . . ?
C7 C2 C3' C4' 13.1(11) . . . . ?
C3 C2 C3' C4' -78.5(12) . . . . ?
C1 C2 C3' C4' 175.0(7) . . . . ?
C2 C3' C4' C5 4.3(12) . . . . ?
C3 C4 C5 C6 18.2(12) . . . . ?
C3 C4 C5 C5 -179.7(8) . . . 2_486 ?
C3 C4 C5 C4' -85.8(12) . . . . ?
C3' C4' C5 C6 -19.4(10) . . . . ?
C3' C4' C5 C4 72.6(11) . . . . ?
C3' C4' C5 C5 178.8(7) . . . 2_486 ?
C4 C5 C6 C7 -19.0(9) . . . . ?
C5 C5 C6 C7 178.9(6) 2_486 . . . ?
C4' C5 C6 C7 17.9(9) . . . . ?
C3 C2 C7 C6 20.6(9) . . . . ?
C3' C2 C7 C6 -15.9(9) . . . . ?
C1 C2 C7 C6 -177.0(5) . . . . ?
C5 C6 C7 C2 -0.2(10) . . . . ?
O4 C8 C9 C10 -150.6(4) . . . . ?
O3 C8 C9 C10 30.5(6) . . . . ?
O4 C8 C9 C14 30.1(6) . . . . ?
O3 C8 C9 C14 -148.9(5) . . . . ?
C14 C9 C10 C11 -2.3(7) . . . . ?
C8 C9 C10 C11 178.4(4) . . . . ?
C9 C10 C11 C12 2.0(8) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C10 C11 C12 C12 -178.7(5) . . . 2_675 ?
C11 C12 C13 C14 -3.2(7) . . . . ?
C12 C12 C13 C14 176.3(5) 2_675 . . . ?
C12 C13 C14 C9 2.9(8) . . . . ?
C10 C9 C14 C13 -0.1(7) . . . . ?
C8 C9 C14 C13 179.2(4) . . . . ?
N1 C15 C16 N2 -0.1(7) . . . . ?
C23 C18 C19 C20 -3.9(10) . . . . ?
N2 C18 C19 C20 174.9(6) . . . . ?
C18 C19 C20 C21 -1.0(11) . . . . ?
C19 C20 C21 C22 4.9(10) . . . . ?
C19 C20 C21 N3 -170.6(6) . . . . ?
C20 C21 C22 C23 -4.0(8) . . . . ?
N3 C21 C22 C23 171.3(5) . . . . ?
C19 C18 C23 C22 4.8(8) . . . . ?
N2 C18 C23 C22 -174.0(4) . . . . ?
C21 C22 C23 C18 -0.8(7) . . . . ?
C29 C24 C25 C26 1.9(7) . . . . ?
N3 C24 C25 C26 -177.4(4) . . . . ?
C24 C25 C26 C27 -1.4(8) . . . . ?
C25 C26 C27 C28 -0.2(8) . . . . ?
C25 C26 C27 N4 -178.1(4) . . . . ?
C26 C27 C28 C29 1.3(9) . . . . ?
N4 C27 C28 C29 179.2(5) . . . . ?
C27 C28 C29 C24 -0.8(9) . . . . ?
C25 C24 C29 C28 -0.8(8) . . . . ?
N3 C24 C29 C28 178.5(5) . . . . ?
N4 C30 C32 N5 0.3(7) . . . . ?
C38 C33 C34 C35 -1.5(7) . . . . ?
N3 C33 C34 C35 175.9(4) . . . . ?
C33 C34 C35 C36 0.1(9) . . . . ?
C34 C35 C36 C37 0.7(14) . . . . ?
C35 C36 C37 C38 -0.2(16) . . . . ?
C34 C33 C38 C37 2.0(8) . . . . ?
N3 C33 C38 C37 -175.5(5) . . . . ?
C36 C37 C38 C33 -1.2(13) . . . . ?
N2 C17 N1 C15 -0.3(5) . . . . ?
N2 C17 N1 Cd1 -178.7(3) . . . . ?
C16 C15 N1 C17 0.2(6) . . . . ?
C16 C15 N1 Cd1 178.6(4) . . . . ?
N1 C17 N2 C16 0.2(5) . . . . ?
N1 C17 N2 C18 179.2(4) . . . . ?
C15 C16 N2 C17 0.0(6) . . . . ?
C15 C16 N2 C18 -179.1(5) . . . . ?
C19 C18 N2 C17 146.9(5) . . . . ?
C23 C18 N2 C17 -34.2(7) . . . . ?
C19 C18 N2 C16 -34.2(8) . . . . ?
C23 C18 N2 C16 144.6(5) . . . . ?
C25 C24 N3 C21 -142.3(5) . . . . ?
C29 C24 N3 C21 38.6(7) . . . . ?
C25 C24 N3 C33 17.6(7) . . . . ?
C29 C24 N3 C33 -161.5(5) . . . . ?
C22 C21 N3 C24 34.1(8) . . . . ?
C20 C21 N3 C24 -150.6(6) . . . . ?
C22 C21 N3 C33 -126.5(5) . . . . ?
C20 C21 N3 C33 48.9(7) . . . . ?
C34 C33 N3 C24 -124.2(5) . . . . ?
C38 C33 N3 C24 53.2(6) . . . . ?
C34 C33 N3 C21 36.6(6) . . . . ?
C38 C33 N3 C21 -146.0(4) . . . . ?
N5 C31 N4 C30 0.0(6) . . . . ?
N5 C31 N4 C27 -179.6(4) . . . . ?
C32 C30 N4 C31 -0.2(6) . . . . ?
C32 C30 N4 C27 179.4(5) . . . . ?
C26 C27 N4 C31 39.7(7) . . . . ?
C28 C27 N4 C31 -138.1(5) . . . . ?
C26 C27 N4 C30 -139.7(6) . . . . ?
C28 C27 N4 C30 42.4(8) . . . . ?
N4 C31 N5 C32 0.2(5) . . . . ?
N4 C31 N5 Cd1 -173.3(3) . . . 1_556 ?
C30 C32 N5 C31 -0.3(6) . . . . ?
C30 C32 N5 Cd1 172.8(4) . . . 1_556 ?
O2 C1 O1 Cd1 -26.1(6) . . . . ?
O2' C1 O1 Cd1 19.4(6) . . . . ?
C2 C1 O1 Cd1 178.9(4) . . . . ?
O1 C1 O2 Cd1 26.1(6) . . . . ?
O2' C1 O2 Cd1 -80.2(6) . . . . ?
C2 C1 O2 Cd1 -177.9(4) . . . . ?
O1 C1 O2' Cd1 -19.1(6) . . . . ?
O2 C1 O2' Cd1 76.3(6) . . . . ?
C2 C1 O2' Cd1 -179.9(3) . . . . ?
O4 C8 O3 Cd1 -8.4(5) . . . . ?
C9 C8 O3 Cd1 170.4(3) . . . . ?
C8 O3 Cd1 N1 53.1(4) . . . . ?
C8 O3 Cd1 O2 -143.0(3) . . . . ?
C8 O3 Cd1 O1 171.1(3) . . . . ?
C8 O3 Cd1 N5 -54.5(3) . . . 1_554 ?
C8 O3 Cd1 O2' -132.3(3) . . . . ?
C8 O3 Cd1 C1 -162.4(3) . . . . ?
C17 N1 Cd1 O3 115.4(4) . . . . ?
C15 N1 Cd1 O3 -62.6(5) . . . . ?
C17 N1 Cd1 O2 -41.5(5) . . . . ?
C15 N1 Cd1 O2 140.4(5) . . . . ?
C17 N1 Cd1 O1 -7.5(4) . . . . ?
C15 N1 Cd1 O1 174.4(4) . . . . ?
C17 N1 Cd1 N5 -131.6(4) . . . 1_554 ?
C15 N1 Cd1 N5 50.3(4) . . . 1_554 ?
C17 N1 Cd1 O2' -58.5(4) . . . . ?
C15 N1 Cd1 O2' 123.4(4) . . . . ?
C17 N1 Cd1 C1 -27.1(4) . . . . ?
C15 N1 Cd1 C1 154.8(4) . . . . ?
C1 O2 Cd1 O3 -134.7(5) . . . . ?
C1 O2 Cd1 N1 30.4(6) . . . . ?
C1 O2 Cd1 O1 -14.9(3) . . . . ?
C1 O2 Cd1 N5 120.3(5) . . . 1_554 ?
C1 O2 Cd1 O2' 74.6(7) . . . . ?
C1 O1 Cd1 O3 80.6(3) . . . . ?
C1 O1 Cd1 N1 -134.6(3) . . . . ?
C1 O1 Cd1 O2 15.5(4) . . . . ?
C1 O1 Cd1 N5 -42.9(4) . . . 1_554 ?
C1 O1 Cd1 O2' -11.4(3) . . . . ?
C1 O2' Cd1 O3 -93.8(4) . . . . ?
C1 O2' Cd1 N1 82.2(4) . . . . ?
C1 O2' Cd1 O2 -64.1(7) . . . . ?
C1 O2' Cd1 O1 10.2(3) . . . . ?
C1 O2' Cd1 N5 163.7(4) . . . 1_554 ?
O1 C1 Cd1 O3 -106.5(3) . . . . ?
O2 C1 Cd1 O3 46.2(5) . . . . ?
O2' C1 Cd1 O3 92.6(4) . . . . ?
C2 C1 Cd1 O3 95(8) . . . . ?
O1 C1 Cd1 N1 49.5(3) . . . . ?
O2 C1 Cd1 N1 -157.7(5) . . . . ?
O2' C1 Cd1 N1 -111.3(4) . . . . ?
C2 C1 Cd1 N1 -109(8) . . . . ?
O1 C1 Cd1 O2 -152.8(6) . . . . ?
O2' C1 Cd1 O2 46.4(4) . . . . ?
C2 C1 Cd1 O2 49(8) . . . . ?
O2 C1 Cd1 O1 152.8(6) . . . . ?
O2' C1 Cd1 O1 -160.8(6) . . . . ?
C2 C1 Cd1 O1 -158(8) . . . . ?
O1 C1 Cd1 N5 144.6(3) . . . 1_554 ?
O2 C1 Cd1 N5 -62.7(5) . . . 1_554 ?
O2' C1 Cd1 N5 -16.3(4) . . . 1_554 ?
C2 C1 Cd1 N5 -14(8) . . . 1_554 ?
O1 C1 Cd1 O2' 160.8(6) . . . . ?
O2 C1 Cd1 O2' -46.4(4) . . . . ?
C2 C1 Cd1 O2' 3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.777
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.119
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1432682'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C96 H76 Cd3 N12 O14'
_chemical_formula_sum            'C96 H76 Cd3 N12 O14'
_chemical_formula_weight         1958.89

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'
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'
Cd Cd -0.8075 1.2024 '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                   9.8926(16)
_cell_length_b                   13.378(2)
_cell_length_c                   19.747(3)
_cell_angle_alpha                97.526(3)
_cell_angle_beta                 100.724(3)
_cell_angle_gamma                97.005(3)
_cell_volume                     2516.7(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12225
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            18171
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         28.20
_reflns_number_total             12225
_reflns_number_gt                8246
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.1197P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12225
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1801
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
C1 C 0.9658(5) 0.1985(3) 0.1278(2) 0.0370(10) Uani 1 1 d . A .
C2 C 0.9783(5) 0.2885(3) 0.0909(2) 0.0337(10) Uani 1 1 d . . .
C3 C 1.0576(6) 0.2929(3) 0.0412(3) 0.0439(12) Uani 1 1 d . . .
H3 H 1.1063 0.2395 0.0311 0.053 Uiso 1 1 calc R . .
C4 C 1.0668(6) 0.3751(3) 0.0059(3) 0.0443(12) Uani 1 1 d . . .
H4 H 1.1223 0.3764 -0.0272 0.053 Uiso 1 1 calc R . .
C5 C 0.9945(5) 0.4560(3) 0.0190(2) 0.0332(10) Uani 1 1 d . . .
C6 C 0.9151(8) 0.4504(4) 0.0687(4) 0.067(2) Uani 1 1 d . . .
H6 H 0.8645 0.5029 0.0782 0.080 Uiso 1 1 calc R . .
C7 C 0.9078(8) 0.3689(4) 0.1051(3) 0.0656(19) Uani 1 1 d . . .
H7 H 0.8549 0.3684 0.1394 0.079 Uiso 1 1 calc R . .
C8 C 0.7778(5) -0.1443(3) 0.0726(3) 0.0365(11) Uani 1 1 d . A .
C9 C 0.6852(5) -0.2466(3) 0.0505(3) 0.0347(10) Uani 1 1 d . . .
C10 C 0.6753(6) -0.3124(3) 0.0991(3) 0.0429(12) Uani 1 1 d . . .
H10 H 0.7190 -0.2906 0.1455 0.051 Uiso 1 1 calc R . .
C11 C 0.6013(5) -0.4099(3) 0.0792(3) 0.0435(12) Uani 1 1 d . . .
H11 H 0.5943 -0.4515 0.1129 0.052 Uiso 1 1 calc R . .
C12 C 0.5380(4) -0.4469(3) 0.0109(2) 0.0341(10) Uani 1 1 d . . .
C13 C 0.5427(5) -0.3786(3) -0.0364(3) 0.0411(11) Uani 1 1 d . . .
H13 H 0.4955 -0.3995 -0.0824 0.049 Uiso 1 1 calc R . .
C14 C 0.6153(5) -0.2807(3) -0.0172(3) 0.0388(11) Uani 1 1 d . . .
H14 H 0.6168 -0.2375 -0.0504 0.047 Uiso 1 1 calc R . .
C15 C 1.1116(6) 0.0167(4) 0.2987(3) 0.0508(13) Uani 1 1 d . . .
C16 C 1.2253(7) 0.0092(6) 0.3587(3) 0.0672(18) Uani 1 1 d . A .
C17 C 1.220(2) 0.0596(19) 0.4252(11) 0.112(7) Uiso 0.480(13) 1 d P A 1
H17 H 1.1548 0.1025 0.4315 0.135 Uiso 0.480(13) 1 calc PR A 1
C18 C 1.323(2) 0.0409(18) 0.4840(12) 0.101(6) Uiso 0.480(13) 1 d P A 1
H18 H 1.3085 0.0533 0.5294 0.122 Uiso 0.480(13) 1 calc PR A 1
C17' C 1.2001(14) -0.0057(10) 0.4231(6) 0.057(3) Uiso 0.520(13) 1 d P A 2
H17' H 1.1097 -0.0088 0.4306 0.069 Uiso 0.520(13) 1 calc PR A 2
C18' C 1.3059(15) -0.0162(12) 0.4770(7) 0.067(4) Uiso 0.520(13) 1 d P A 2
H18' H 1.2848 -0.0369 0.5175 0.081 Uiso 0.520(13) 1 calc PR A 2
C19 C 1.4440(7) 0.0041(7) 0.4707(3) 0.077(2) Uani 1 1 d . . .
C20 C 1.4579(9) -0.0101(8) 0.4046(4) 0.100(3) Uani 1 1 d . A .
H20 H 1.5431 -0.0238 0.3953 0.120 Uiso 1 1 calc R . .
C21 C 1.3507(8) -0.0053(7) 0.3481(4) 0.089(3) Uani 1 1 d . . .
H21 H 1.3675 -0.0123 0.3030 0.107 Uiso 1 1 calc R A .
C22 C 0.7333(5) 0.1146(4) -0.0258(3) 0.0419(11) Uani 1 1 d . . .
H22 H 0.6986 0.0865 0.0093 0.050 Uiso 1 1 calc R . .
C23 C 0.8588(5) 0.1434(3) -0.1018(3) 0.0378(10) Uani 1 1 d . . .
H23 H 0.9253 0.1398 -0.1294 0.045 Uiso 1 1 calc R . .
C24 C 0.6834(5) 0.1894(4) -0.0581(3) 0.0455(12) Uani 1 1 d . . .
H24 H 0.6091 0.2220 -0.0496 0.055 Uiso 1 1 calc R . .
C25 C 0.7552(5) 0.2834(4) -0.1509(3) 0.0439(12) Uani 1 1 d . . .
C26 C 0.7778(7) 0.2651(4) -0.2169(3) 0.0562(15) Uani 1 1 d . . .
H26 H 0.7972 0.2015 -0.2340 0.067 Uiso 1 1 calc R . .
C27 C 0.7723(7) 0.3394(5) -0.2584(3) 0.0596(16) Uani 1 1 d . . .
H27 H 0.7846 0.3248 -0.3041 0.071 Uiso 1 1 calc R . .
C28 C 0.7487(6) 0.4354(4) -0.2336(3) 0.0518(13) Uani 1 1 d . . .
C29 C 0.7258(6) 0.4543(4) -0.1663(3) 0.0504(13) Uani 1 1 d . . .
H29 H 0.7084 0.5186 -0.1491 0.060 Uiso 1 1 calc R . .
C30 C 0.72817(3) 0.37875(2) -0.123915(16) 0.0443(12) Uani 1 1 d . . .
H30 H 0.7122 0.3916 -0.0789 0.053 Uiso 1 1 calc R . .
C31 C 0.67997(3) 0.59854(2) -0.260254(16) 0.0520(14) Uani 1 1 d R . .
C32 C 0.75187(3) 0.69667(2) -0.251086(16) 0.0576(15) Uani 1 1 d R . .
H32 H 0.8440 0.7074 -0.2560 0.069 Uiso 1 1 d R . .
C33 C 0.68378(3) 0.77877(2) -0.234340(16) 0.0578(15) Uani 1 1 d R . .
H33 H 0.7310 0.8450 -0.2272 0.069 Uiso 1 1 calc R . .
C34 C 0.54723(3) 0.76229(2) -0.228393(16) 0.0477(13) Uani 1 1 d R A .
C35 C 0.47680(3) 0.66547(2) -0.237564(16) 0.0584(15) Uani 1 1 d R . .
H35 H 0.3850 0.6545 -0.2321 0.070 Uiso 1 1 calc R . .
C36 C 0.54482(3) 0.58315(2) -0.255220(16) 0.0599(16) Uani 1 1 d R . .
H36 H 0.4966 0.5171 -0.2636 0.072 Uiso 1 1 calc R . .
C37 C 0.34317(3) 0.85279(2) -0.228769(16) 0.0638(17) Uani 1 1 d R A .
H37 H 0.2784 0.7999 -0.2563 0.077 Uiso 1 1 calc R . .
C38 C 0.54091(3) 0.93607(2) -0.162498(16) 0.063(4) Uiso 0.480(13) 1 d PR A 1
H38 H 0.6331 0.9515 -0.1387 0.076 Uiso 0.480(13) 1 calc PR A 1
C39 C 0.43741(3) 0.99347(2) -0.157898(16) 0.060(4) Uiso 0.480(13) 1 d PR A 1
H39 H 0.4471 1.0566 -0.1300 0.072 Uiso 0.480(13) 1 calc PR A 1
C38' C 0.53661(3) 0.94157(2) -0.183098(16) 0.071(4) Uiso 0.520(13) 1 d PR A 2
H38' H 0.6317 0.9647 -0.1697 0.085 Uiso 0.520(13) 1 calc PR A 2
C39' C 0.43341(3) 0.99847(2) -0.177398(16) 0.059(3) Uiso 0.520(13) 1 d PR A 2
H39' H 0.4466 1.0672 -0.1585 0.071 Uiso 0.520(13) 1 calc PR A 2
C40 C 0.85445(3) 0.52477(2) -0.316294(16) 0.146(2) Uani 1 1 d R . .
C41 C 0.80460(3) 0.55458(2) -0.382485(16) 0.146(2) Uani 1 1 d R . .
H41 H 0.7125 0.5631 -0.3976 0.175 Uiso 1 1 d R . .
C42 C 0.90736(3) 0.57000(2) -0.422822(16) 0.146(2) Uani 1 1 d R . .
H42 H 0.8839 0.5941 -0.4649 0.175 Uiso 1 1 calc R . .
C43 C 1.03016(3) 0.55211(2) -0.403472(16) 0.146(2) Uani 1 1 d R . .
H43 H 1.0882 0.5578 -0.4352 0.175 Uiso 1 1 calc R . .
C44 C 1.08992(3) 0.52401(2) -0.338135(16) 0.146(2) Uani 1 1 d R . .
H44 H 1.1829 0.5159 -0.3258 0.175 Uiso 1 1 calc R . .
C45 C 0.98999(3) 0.50936(2) -0.292559(16) 0.146(2) Uani 1 1 d R . .
H45 H 1.0169 0.4903 -0.2490 0.175 Uiso 1 1 calc R . .
N1 N 0.84479(3) 0.08648(2) -0.053442(16) 0.0365(9) Uani 1 1 d R . .
N2 N 0.76401(3) 0.20775(2) -0.106083(16) 0.0385(9) Uani 1 1 d R . .
N3 N 0.75038(3) 0.51424(2) -0.275042(16) 0.0672(15) Uani 1 1 d R . .
O1 O 1.00114(3) 0.11476(2) 0.103577(16) 0.0383(7) Uani 1 1 d R . .
O2 O 0.92048(3) 0.20716(2) 0.182554(16) 0.0606(11) Uani 1 1 d R . .
O3 O 0.82484(3) -0.11787(2) 0.136726(16) 0.0487(9) Uani 1 1 d R . .
O4 O 0.80259(3) -0.09491(2) 0.025915(16) 0.0450(8) Uani 1 1 d R . .
O5 O 1.12459(3) -0.00617(2) 0.239100(16) 0.0591(11) Uani 1 1 d R A .
O6 O 1.00902(3) 0.06028(2) 0.310105(16) 0.082(4) Uiso 0.480(13) 1 d PR A 1
O6' O 0.99462(3) 0.03608(2) 0.312706(16) 0.072(3) Uiso 0.520(13) 1 d PR A 2
Cd1 Cd 0.90769(3) 0.03665(2) 0.193909(16) 0.03334(12) Uani 1 1 d R . .
Cd2 Cd 1.00000(3) 0.00000(2) 0.000000(16) 0.02997(13) Uani 1 2 d SR . .
N4 N 0.47873(3) 0.84884(2) -0.210743(16) 0.0512(11) Uani 1 1 d R . .
N5 N 0.31220(3) 0.94143(2) -0.202615(16) 0.0617(14) Uani 1 1 d 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
C1 O2 1.243(5) . ?
C1 O1 1.274(4) . ?
C1 C2 1.490(6) . ?
C1 Cd1 2.728(4) . ?
C2 C3 1.368(7) . ?
C2 C7 1.379(7) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(7) . ?
C5 C5 1.479(8) 2_765 ?
C6 C7 1.384(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O4 1.246(5) . ?
C8 O3 1.252(5) . ?
C8 C9 1.513(5) . ?
C9 C14 1.375(6) . ?
C9 C10 1.393(7) . ?
C10 C11 1.384(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(6) . ?
C12 C12 1.493(8) 2_645 ?
C13 C14 1.384(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O5 1.212(6) . ?
C15 O6 1.270(6) . ?
C15 O6' 1.287(6) . ?
C15 C16 1.497(7) . ?
C15 Cd1 2.673(5) . ?
C16 C21 1.328(10) . ?
C16 C17' 1.375(13) . ?
C16 C17 1.41(2) . ?
C17 C18 1.46(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.40(2) . ?
C18 H18 0.9300 . ?
C17' C18' 1.381(18) . ?
C17' H17' 0.9300 . ?
C18' C19 1.391(16) . ?
C18' H18' 0.9300 . ?
C19 C20 1.330(10) . ?
C19 C19 1.471(11) 2_856 ?
C20 C21 1.403(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C24 1.349(7) . ?
C22 N1 1.388(5) . ?
C22 H22 0.9300 . ?
C23 N1 1.314(5) . ?
C23 N2 1.347(4) . ?
C23 H23 0.9300 . ?
C24 N2 1.374(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.358(7) . ?
C25 C30 1.393(5) . ?
C25 N2 1.429(5) . ?
C26 C27 1.369(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(8) . ?
C28 N3 1.418(5) . ?
C29 C30 1.395(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.3519 . ?
C31 C32 1.3871 . ?
C31 N3 1.4225 . ?
C32 C33 1.3921 . ?
C32 H32 0.9300 . ?
C33 C34 1.3712 . ?
C33 H33 0.9300 . ?
C34 C35 1.3666 . ?
C34 N4 1.4473 . ?
C35 C36 1.3980 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 N5 1.3244 . ?
C37 N4 1.3313 . ?
C37 H37 0.9300 . ?
C38 C39 1.3617 . ?
C38 N4 1.4012 . ?
C38 H38 0.9300 . ?
C39 N5 1.4213 . ?
C39 H39 0.9300 . ?
C38' N4 1.3030 . ?
C38' C39' 1.3580 . ?
C38' H38' 0.9300 . ?
C39' N5 1.3126 . ?
C39' H39' 0.9300 . ?
C40 C45 1.3852 . ?
C40 N3 1.4318 . ?
C40 C41 1.4336 . ?
C41 C42 1.4155 . ?
C41 H41 0.9300 . ?
C42 C43 1.2653 . ?
C42 H42 0.9300 . ?
C43 C44 1.4328 . ?
C43 H43 0.9300 . ?
C44 C45 1.4682 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
N1 Cd2 2.2271 . ?
O1 Cd2 2.3885 . ?
O1 Cd1 2.4484 . ?
O2 Cd1 2.3116 . ?
O3 Cd1 2.2025 . ?
O4 Cd2 2.3717 . ?
O5 Cd1 2.3345 . ?
O6 Cd1 2.2905 . ?
O6' Cd1 2.3448 . ?
Cd1 N5 2.2647 2_665 ?
Cd2 N1 2.2271 2_755 ?
Cd2 O4 2.3717 2_755 ?
Cd2 O1 2.3885 2_755 ?
N5 Cd1 2.2647 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 120.9(3) . . ?
O2 C1 C2 118.5(4) . . ?
O1 C1 C2 120.6(4) . . ?
O2 C1 Cd1 57.50(17) . . ?
O1 C1 Cd1 63.78(17) . . ?
C2 C1 Cd1 172.6(3) . . ?
C3 C2 C7 118.1(4) . . ?
C3 C2 C1 121.2(4) . . ?
C7 C2 C1 120.7(4) . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 116.9(4) . . ?
C6 C5 C5 122.3(5) . 2_765 ?
C4 C5 C5 120.8(5) . 2_765 ?
C5 C6 C7 121.9(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 120.6(5) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O4 C8 O3 125.8(3) . . ?
O4 C8 C9 117.7(4) . . ?
O3 C8 C9 116.5(4) . . ?
C14 C9 C10 117.6(4) . . ?
C14 C9 C8 122.8(4) . . ?
C10 C9 C8 119.5(4) . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 121.9(5) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 116.5(4) . . ?
C11 C12 C12 121.9(5) . 2_645 ?
C13 C12 C12 121.6(5) . 2_645 ?
C14 C13 C12 122.1(4) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C9 C14 C13 120.7(4) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O5 C15 O6 119.1(4) . . ?
O5 C15 O6' 121.3(4) . . ?
O6 C15 O6' 15.79(7) . . ?
O5 C15 C16 120.7(5) . . ?
O6 C15 C16 119.5(5) . . ?
O6' C15 C16 117.5(5) . . ?
O5 C15 Cd1 60.8(2) . . ?
O6 C15 Cd1 58.85(19) . . ?
O6' C15 Cd1 61.31(19) . . ?
C16 C15 Cd1 178.0(5) . . ?
C21 C16 C17' 115.6(8) . . ?
C21 C16 C17 116.1(11) . . ?
C17' C16 C17 36.2(9) . . ?
C21 C16 C15 120.4(6) . . ?
C17' C16 C15 122.5(8) . . ?
C17 C16 C15 117.9(11) . . ?
C16 C17 C18 116.6(19) . . ?
C16 C17 H17 121.7 . . ?
C18 C17 H17 121.7 . . ?
C19 C18 C17 118.8(18) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C16 C17' C18' 121.6(12) . . ?
C16 C17' H17' 119.2 . . ?
C18' C17' H17' 119.2 . . ?
C17' C18' C19 120.1(12) . . ?
C17' C18' H18' 120.0 . . ?
C19 C18' H18' 120.0 . . ?
C20 C19 C18' 112.3(8) . . ?
C20 C19 C18 116.8(11) . . ?
C18' C19 C18 31.2(9) . . ?
C20 C19 C19 122.8(9) . 2_856 ?
C18' C19 C19 119.7(10) . 2_856 ?
C18 C19 C19 119.9(12) . 2_856 ?
C19 C20 C21 123.4(8) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C16 C21 C20 120.3(7) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C24 C22 N1 109.0(4) . . ?
C24 C22 H22 125.5 . . ?
N1 C22 H22 125.5 . . ?
N1 C23 N2 110.8(4) . . ?
N1 C23 H23 124.6 . . ?
N2 C23 H23 124.6 . . ?
C22 C24 N2 106.5(4) . . ?
C22 C24 H24 126.8 . . ?
N2 C24 H24 126.8 . . ?
C26 C25 C30 120.5(4) . . ?
C26 C25 N2 121.6(4) . . ?
C30 C25 N2 117.9(4) . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 120.8(5) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 118.6(5) . . ?
C27 C28 N3 121.1(5) . . ?
C29 C28 N3 120.2(4) . . ?
C28 C29 C30 121.1(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 118.2(3) . . ?
C25 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C36 C31 C32 120.5 . . ?
C36 C31 N3 120.4 . . ?
C32 C31 N3 119.1 . . ?
C31 C32 C33 118.8 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C34 C33 C32 120.2 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.7 . . ?
C35 C34 N4 120.1 . . ?
C33 C34 N4 119.2 . . ?
C34 C35 C36 119.0 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 120.7 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
N5 C37 N4 111.5 . . ?
N5 C37 H37 124.3 . . ?
N4 C37 H37 124.3 . . ?
C39 C38 N4 105.3 . . ?
C39 C38 H38 127.4 . . ?
N4 C38 H38 127.4 . . ?
C38 C39 N5 109.1 . . ?
C38 C39 H39 125.5 . . ?
N5 C39 H39 125.5 . . ?
N4 C38' C39' 107.8 . . ?
N4 C38' H38' 126.1 . . ?
C39' C38' H38' 126.1 . . ?
N5 C39' C38' 109.5 . . ?
N5 C39' H39' 125.3 . . ?
C38' C39' H39' 125.3 . . ?
C45 C40 N3 122.1 . . ?
C45 C40 C41 124.5 . . ?
N3 C40 C41 113.4 . . ?
C42 C41 C40 114.3 . . ?
C42 C41 H41 122.8 . . ?
C40 C41 H41 122.8 . . ?
C43 C42 C41 122.1 . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C44 127.3 . . ?
C42 C43 H43 116.3 . . ?
C44 C43 H43 116.3 . . ?
C43 C44 C45 113.4 . . ?
C43 C44 H44 123.3 . . ?
C45 C44 H44 123.3 . . ?
C40 C45 C44 118.1 . . ?
C40 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C23 N1 C22 106.2(3) . . ?
C23 N1 Cd2 128.1(2) . . ?
C22 N1 Cd2 123.1(2) . . ?
C23 N2 C24 107.5(3) . . ?
C23 N2 C25 125.1(3) . . ?
C24 N2 C25 127.3(3) . . ?
C28 N3 C31 119.7(2) . . ?
C28 N3 C40 119.1(2) . . ?
C31 N3 C40 118.5 . . ?
C1 O1 Cd2 145.0(2) . . ?
C1 O1 Cd1 88.4(2) . . ?
Cd2 O1 Cd1 115.1 . . ?
C1 O2 Cd1 95.52(19) . . ?
C8 O3 Cd1 128.16(19) . . ?
C8 O4 Cd2 136.7(2) . . ?
C15 O5 Cd1 92.3(3) . . ?
C15 O6 Cd1 92.8(2) . . ?
C15 O6' Cd1 89.9(2) . . ?
O3 Cd1 N5 88.6 . 2_665 ?
O3 Cd1 O6 120.4 . . ?
N5 Cd1 O6 99.4 2_665 . ?
O3 Cd1 O2 142.5 . . ?
N5 Cd1 O2 81.0 2_665 . ?
O6 Cd1 O2 96.9 . . ?
O3 Cd1 O5 94.0 . . ?
N5 Cd1 O5 151.4 2_665 . ?
O6 Cd1 O5 55.1 . . ?
O2 Cd1 O5 112.2 . . ?
O3 Cd1 O6' 112.2 . . ?
N5 Cd1 O6' 97.3 2_665 . ?
O6 Cd1 O6' 8.6 . . ?
O2 Cd1 O6' 104.9 . . ?
O5 Cd1 O6' 55.5 . . ?
O3 Cd1 O1 100.4 . . ?
N5 Cd1 O1 116.5 2_665 . ?
O6 Cd1 O1 126.1 . . ?
O2 Cd1 O1 54.7 . . ?
O5 Cd1 O1 91.1 . . ?
O6' Cd1 O1 133.4 . . ?
O3 Cd1 C15 106.76(12) . . ?
N5 Cd1 C15 125.94(13) 2_665 . ?
O6 Cd1 C15 28.34(13) . . ?
O2 Cd1 C15 108.53(12) . . ?
O5 Cd1 C15 26.93(13) . . ?
O6' Cd1 C15 28.77(13) . . ?
O1 Cd1 C15 111.18(13) . . ?
O3 Cd1 C1 122.44(10) . . ?
N5 Cd1 C1 97.74(11) 2_665 . ?
O6 Cd1 C1 114.81(10) . . ?
O2 Cd1 C1 26.98(10) . . ?
O5 Cd1 C1 104.77(10) . . ?
O6' Cd1 C1 123.40(10) . . ?
O1 Cd1 C1 27.82(10) . . ?
C15 Cd1 C1 114.28(16) . . ?
N1 Cd2 N1 180.0 2_755 . ?
N1 Cd2 O4 95.8 2_755 . ?
N1 Cd2 O4 84.2 . . ?
N1 Cd2 O4 84.2 2_755 2_755 ?
N1 Cd2 O4 95.8 . 2_755 ?
O4 Cd2 O4 180.0 . 2_755 ?
N1 Cd2 O1 86.0 2_755 2_755 ?
N1 Cd2 O1 94.0 . 2_755 ?
O4 Cd2 O1 94.3 . 2_755 ?
O4 Cd2 O1 85.7 2_755 2_755 ?
N1 Cd2 O1 94.0 2_755 . ?
N1 Cd2 O1 86.0 . . ?
O4 Cd2 O1 85.7 . . ?
O4 Cd2 O1 94.3 2_755 . ?
O1 Cd2 O1 180.0 2_755 . ?
C38' N4 C37 105.7 . . ?
C38' N4 C38 17.3 . . ?
C37 N4 C38 108.4 . . ?
C38' N4 C34 127.7 . . ?
C37 N4 C34 126.0 . . ?
C38 N4 C34 124.8 . . ?
C39' N5 C37 104.5 . . ?
C39' N5 C39 16.0 . . ?
C37 N5 C39 105.3 . . ?
C39' N5 Cd1 132.6 . 2_665 ?
C37 N5 Cd1 122.3 . 2_665 ?
C39 N5 Cd1 126.8 . 2_665 ?

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
O2 C1 C2 C3 163.7(4) . . . . ?
O1 C1 C2 C3 -16.2(7) . . . . ?
Cd1 C1 C2 C3 -140(2) . . . . ?
O2 C1 C2 C7 -17.5(7) . . . . ?
O1 C1 C2 C7 162.6(5) . . . . ?
Cd1 C1 C2 C7 38(3) . . . . ?
C7 C2 C3 C4 -0.3(8) . . . . ?
C1 C2 C3 C4 178.5(5) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C3 C4 C5 C5 179.7(6) . . . 2_765 ?
C4 C5 C6 C7 0.8(10) . . . . ?
C5 C5 C6 C7 -178.5(7) 2_765 . . . ?
C3 C2 C7 C6 1.5(10) . . . . ?
C1 C2 C7 C6 -177.3(6) . . . . ?
C5 C6 C7 C2 -1.8(12) . . . . ?
O4 C8 C9 C14 -7.9(6) . . . . ?
O3 C8 C9 C14 173.3(4) . . . . ?
O4 C8 C9 C10 168.3(4) . . . . ?
O3 C8 C9 C10 -10.5(6) . . . . ?
C14 C9 C10 C11 2.1(8) . . . . ?
C8 C9 C10 C11 -174.3(5) . . . . ?
C9 C10 C11 C12 1.8(8) . . . . ?
C10 C11 C12 C13 -4.9(8) . . . . ?
C10 C11 C12 C12 178.0(5) . . . 2_645 ?
C11 C12 C13 C14 4.3(7) . . . . ?
C12 C12 C13 C14 -178.5(5) 2_645 . . . ?
C10 C9 C14 C13 -2.6(7) . . . . ?
C8 C9 C14 C13 173.7(4) . . . . ?
C12 C13 C14 C9 -0.6(8) . . . . ?
O5 C15 C16 C21 11.9(11) . . . . ?
O6 C15 C16 C21 -158.6(7) . . . . ?
O6' C15 C16 C21 -176.4(7) . . . . ?
Cd1 C15 C16 C21 -123(13) . . . . ?
O5 C15 C16 C17' -153.6(8) . . . . ?
O6 C15 C16 C17' 35.9(11) . . . . ?
O6' C15 C16 C17' 18.1(11) . . . . ?
Cd1 C15 C16 C17' 71(14) . . . . ?
O5 C15 C16 C17 164.6(12) . . . . ?
O6 C15 C16 C17 -5.9(14) . . . . ?
O6' C15 C16 C17 -23.7(14) . . . . ?
Cd1 C15 C16 C17 30(14) . . . . ?
C21 C16 C17 C18 -33(2) . . . . ?
C17' C16 C17 C18 65(2) . . . . ?
C15 C16 C17 C18 173.0(15) . . . . ?
C16 C17 C18 C19 20(3) . . . . ?
C21 C16 C17' C18' 11.5(16) . . . . ?
C17 C16 C17' C18' -89(2) . . . . ?
C15 C16 C17' C18' 177.6(10) . . . . ?
C16 C17' C18' C19 10(2) . . . . ?
C17' C18' C19 C20 -26.8(17) . . . . ?
C17' C18' C19 C18 78(2) . . . . ?
C17' C18' C19 C19 178.0(12) . . . 2_856 ?
C17 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 C18' -88(3) . . . . ?
C17 C18 C19 C19 173.0(16) . . . 2_856 ?
C18' C19 C20 C21 23.9(15) . . . . ?
C18 C19 C20 C21 -10.1(18) . . . . ?
C19 C19 C20 C21 178.2(11) 2_856 . . . ?
C17' C16 C21 C20 -15.0(14) . . . . ?
C17 C16 C21 C20 25.4(16) . . . . ?
C15 C16 C21 C20 178.6(8) . . . . ?
C19 C20 C21 C16 -3.3(16) . . . . ?
N1 C22 C24 N2 0.1(5) . . . . ?
C30 C25 C26 C27 -1.1(9) . . . . ?
N2 C25 C26 C27 -178.4(5) . . . . ?
C25 C26 C27 C28 2.4(10) . . . . ?
C26 C27 C28 C29 -2.3(10) . . . . ?
C26 C27 C28 N3 176.5(5) . . . . ?
C27 C28 C29 C30 0.9(9) . . . . ?
N3 C28 C29 C30 -177.9(4) . . . . ?
C26 C25 C30 C29 -0.3(6) . . . . ?
N2 C25 C30 C29 177.1(4) . . . . ?
C28 C29 C30 C25 0.4(7) . . . . ?
C36 C31 C32 C33 2.1 . . . . ?
N3 C31 C32 C33 -177.9 . . . . ?
C31 C32 C33 C34 -1.2 . . . . ?
C32 C33 C34 C35 1.1 . . . . ?
C32 C33 C34 N4 179.8 . . . . ?
C33 C34 C35 C36 -1.9 . . . . ?
N4 C34 C35 C36 179.4 . . . . ?
C32 C31 C36 C35 -2.9 . . . . ?
N3 C31 C36 C35 177.1 . . . . ?
C34 C35 C36 C31 2.8 . . . . ?
N4 C38 C39 N5 0.5 . . . . ?
N4 C38' C39' N5 -1.1 . . . . ?
C45 C40 C41 C42 -1.4 . . . . ?
N3 C40 C41 C42 177.2 . . . . ?
C40 C41 C42 C43 4.5 . . . . ?
C41 C42 C43 C44 -6.2 . . . . ?
C42 C43 C44 C45 4.1 . . . . ?
N3 C40 C45 C44 -178.8 . . . . ?
C41 C40 C45 C44 -0.3 . . . . ?
C43 C44 C45 C40 -0.7 . . . . ?
N2 C23 N1 C22 1.0(4) . . . . ?
N2 C23 N1 Cd2 -160.74(15) . . . . ?
C24 C22 N1 C23 -0.6(5) . . . . ?
C24 C22 N1 Cd2 162.2(3) . . . . ?
N1 C23 N2 C24 -0.9(4) . . . . ?
N1 C23 N2 C25 176.7(3) . . . . ?
C22 C24 N2 C23 0.5(5) . . . . ?
C22 C24 N2 C25 -177.1(4) . . . . ?
C26 C25 N2 C23 38.9(6) . . . . ?
C30 C25 N2 C23 -138.5(4) . . . . ?
C26 C25 N2 C24 -143.9(5) . . . . ?
C30 C25 N2 C24 38.8(6) . . . . ?
C27 C28 N3 C31 157.8(5) . . . . ?
C29 C28 N3 C31 -23.4(6) . . . . ?
C27 C28 N3 C40 -41.0(7) . . . . ?
C29 C28 N3 C40 137.8(4) . . . . ?
C36 C31 N3 C28 -52.7(3) . . . . ?
C32 C31 N3 C28 127.3(3) . . . . ?
C36 C31 N3 C40 146.0 . . . . ?
C32 C31 N3 C40 -34.0 . . . . ?
C45 C40 N3 C28 -38.1(3) . . . . ?
C41 C40 N3 C28 143.2(3) . . . . ?
C45 C40 N3 C31 123.3 . . . . ?
C41 C40 N3 C31 -55.4 . . . . ?
O2 C1 O1 Cd2 141.3(2) . . . . ?
C2 C1 O1 Cd2 -38.8(6) . . . . ?
Cd1 C1 O1 Cd2 134.3(3) . . . . ?
O2 C1 O1 Cd1 6.9(4) . . . . ?
C2 C1 O1 Cd1 -173.2(4) . . . . ?
O1 C1 O2 Cd1 -7.4(4) . . . . ?
C2 C1 O2 Cd1 172.7(4) . . . . ?
O4 C8 O3 Cd1 21.2(5) . . . . ?
C9 C8 O3 Cd1 -160.1(2) . . . . ?
O3 C8 O4 Cd2 42.6(5) . . . . ?
C9 C8 O4 Cd2 -136.0(3) . . . . ?
O6 C15 O5 Cd1 -7.9(5) . . . . ?
O6' C15 O5 Cd1 10.3(5) . . . . ?
C16 C15 O5 Cd1 -178.4(5) . . . . ?
O5 C15 O6 Cd1 8.0(5) . . . . ?
O6' C15 O6 Cd1 -94.3 . . . . ?
C16 C15 O6 Cd1 178.7(5) . . . . ?
O5 C15 O6' Cd1 -10.2(5) . . . . ?
O6 C15 O6' Cd1 76.6 . . . . ?
C16 C15 O6' Cd1 178.2(5) . . . . ?
C8 O3 Cd1 N5 86.7(3) . . . 2_665 ?
C8 O3 Cd1 O6 -173.3(3) . . . . ?
C8 O3 Cd1 O2 13.4(3) . . . . ?
C8 O3 Cd1 O5 -121.9(3) . . . . ?
C8 O3 Cd1 O6' -176.1(3) . . . . ?
C8 O3 Cd1 O1 -30.0(3) . . . . ?
C8 O3 Cd1 C15 -146.1(3) . . . . ?
C8 O3 Cd1 C1 -11.6(3) . . . . ?
C15 O6 Cd1 O3 67.4(3) . . . . ?
C15 O6 Cd1 N5 161.3(3) . . . 2_665 ?
C15 O6 Cd1 O2 -116.7(3) . . . . ?
C15 O6 Cd1 O5 -4.4(3) . . . . ?
C15 O6 Cd1 O6' 84.9(3) . . . . ?
C15 O6 Cd1 O1 -65.9(3) . . . . ?
C15 O6 Cd1 C1 -95.6(3) . . . . ?
C1 O2 Cd1 O3 -52.0(2) . . . . ?
C1 O2 Cd1 N5 -127.7(2) . . . 2_665 ?
C1 O2 Cd1 O6 133.9(2) . . . . ?
C1 O2 Cd1 O5 78.8(2) . . . . ?
C1 O2 Cd1 O6' 137.1(2) . . . . ?
C1 O2 Cd1 O1 4.0(2) . . . . ?
C1 O2 Cd1 C15 107.3(3) . . . . ?
C15 O5 Cd1 O3 -120.1(3) . . . . ?
C15 O5 Cd1 N5 -25.8(3) . . . 2_665 ?
C15 O5 Cd1 O6 4.6(3) . . . . ?
C15 O5 Cd1 O2 87.4(3) . . . . ?
C15 O5 Cd1 O6' -5.8(3) . . . . ?
C15 O5 Cd1 O1 139.4(3) . . . . ?
C15 O5 Cd1 C1 114.8(3) . . . . ?
C15 O6' Cd1 O3 84.5(3) . . . . ?
C15 O6' Cd1 N5 176.0(3) . . . 2_665 ?
C15 O6' Cd1 O6 -79.2(3) . . . . ?
C15 O6' Cd1 O2 -101.5(3) . . . . ?
C15 O6' Cd1 O5 5.5(3) . . . . ?
C15 O6' Cd1 O1 -46.3(3) . . . . ?
C15 O6' Cd1 C1 -79.8(3) . . . . ?
C1 O1 Cd1 O3 145.2(2) . . . . ?
Cd2 O1 Cd1 O3 -7.9 . . . . ?
C1 O1 Cd1 N5 51.5(2) . . . 2_665 ?
Cd2 O1 Cd1 N5 -101.5 . . . 2_665 ?
C1 O1 Cd1 O6 -74.5(2) . . . . ?
Cd2 O1 Cd1 O6 132.5 . . . . ?
C1 O1 Cd1 O2 -3.9(2) . . . . ?
Cd2 O1 Cd1 O2 -157.0 . . . . ?
C1 O1 Cd1 O5 -120.6(2) . . . . ?
Cd2 O1 Cd1 O5 86.3 . . . . ?
C1 O1 Cd1 O6' -80.2(2) . . . . ?
Cd2 O1 Cd1 O6' 126.7 . . . . ?
C1 O1 Cd1 C15 -102.2(2) . . . . ?
Cd2 O1 Cd1 C15 104.78(13) . . . . ?
Cd2 O1 Cd1 C1 -153.1(2) . . . . ?
O5 C15 Cd1 O3 64.3(3) . . . . ?
O6 C15 Cd1 O3 -123.7(2) . . . . ?
O6' C15 Cd1 O3 -105.7(2) . . . . ?
C16 C15 Cd1 O3 -160(14) . . . . ?
O5 C15 Cd1 N5 165.05(16) . . . 2_665 ?
O6 C15 Cd1 N5 -23.0(3) . . . 2_665 ?
O6' C15 Cd1 N5 -4.9(3) . . . 2_665 ?
C16 C15 Cd1 N5 -59(14) . . . 2_665 ?
O5 C15 Cd1 O6 -172.0(5) . . . . ?
O6' C15 Cd1 O6 18.02(8) . . . . ?
C16 C15 Cd1 O6 -36(14) . . . . ?
O5 C15 Cd1 O2 -102.7(2) . . . . ?
O6 C15 Cd1 O2 69.3(3) . . . . ?
O6' C15 Cd1 O2 87.3(2) . . . . ?
C16 C15 Cd1 O2 33(14) . . . . ?
O6 C15 Cd1 O5 172.0(5) . . . . ?
O6' C15 Cd1 O5 -170.0(5) . . . . ?
C16 C15 Cd1 O5 136(14) . . . . ?
O5 C15 Cd1 O6' 170.0(5) . . . . ?
O6 C15 Cd1 O6' -18.02(8) . . . . ?
C16 C15 Cd1 O6' -54(14) . . . . ?
O5 C15 Cd1 O1 -44.3(3) . . . . ?
O6 C15 Cd1 O1 127.7(2) . . . . ?
O6' C15 Cd1 O1 145.72(19) . . . . ?
C16 C15 Cd1 O1 92(14) . . . . ?
O5 C15 Cd1 C1 -74.3(3) . . . . ?
O6 C15 Cd1 C1 97.7(3) . . . . ?
O6' C15 Cd1 C1 115.7(2) . . . . ?
C16 C15 Cd1 C1 62(14) . . . . ?
O2 C1 Cd1 O3 145.33(14) . . . . ?
O1 C1 Cd1 O3 -41.7(2) . . . . ?
C2 C1 Cd1 O3 86(3) . . . . ?
O2 C1 Cd1 N5 52.1(2) . . . 2_665 ?
O1 C1 Cd1 N5 -134.99(18) . . . 2_665 ?
C2 C1 Cd1 N5 -8(3) . . . 2_665 ?
O2 C1 Cd1 O6 -52.0(2) . . . . ?
O1 C1 Cd1 O6 120.91(16) . . . . ?
C2 C1 Cd1 O6 -112(3) . . . . ?
O1 C1 Cd1 O2 172.9(4) . . . . ?
C2 C1 Cd1 O2 -60(2) . . . . ?
O2 C1 Cd1 O5 -110.07(19) . . . . ?
O1 C1 Cd1 O5 62.9(2) . . . . ?
C2 C1 Cd1 O5 -170(3) . . . . ?
O2 C1 Cd1 O6' -52.0(2) . . . . ?
O1 C1 Cd1 O6' 120.99(16) . . . . ?
C2 C1 Cd1 O6' -112(3) . . . . ?
O2 C1 Cd1 O1 -172.9(4) . . . . ?
C2 C1 Cd1 O1 127(3) . . . . ?
O2 C1 Cd1 C15 -83.3(3) . . . . ?
O1 C1 Cd1 C15 89.7(2) . . . . ?
C2 C1 Cd1 C15 -143(3) . . . . ?
C23 N1 Cd2 N1 -33(24) . . . 2_755 ?
C22 N1 Cd2 N1 168(51) . . . 2_755 ?
C23 N1 Cd2 O4 -159.7(3) . . . . ?
C22 N1 Cd2 O4 41.4(2) . . . . ?
C23 N1 Cd2 O4 20.3(3) . . . 2_755 ?
C22 N1 Cd2 O4 -138.6(2) . . . 2_755 ?
C23 N1 Cd2 O1 -65.8(3) . . . 2_755 ?
C22 N1 Cd2 O1 135.3(2) . . . 2_755 ?
C23 N1 Cd2 O1 114.2(3) . . . . ?
C22 N1 Cd2 O1 -44.7(2) . . . . ?
C8 O4 Cd2 N1 27.9(3) . . . 2_755 ?
C8 O4 Cd2 N1 -152.1(3) . . . . ?
C8 O4 Cd2 O4 146(67) . . . 2_755 ?
C8 O4 Cd2 O1 114.3(3) . . . 2_755 ?
C8 O4 Cd2 O1 -65.7(3) . . . . ?
C1 O1 Cd2 N1 165.9(4) . . . 2_755 ?
Cd1 O1 Cd2 N1 -66.2 . . . 2_755 ?
C1 O1 Cd2 N1 -14.1(4) . . . . ?
Cd1 O1 Cd2 N1 113.8 . . . . ?
C1 O1 Cd2 O4 -98.5(4) . . . . ?
Cd1 O1 Cd2 O4 29.3 . . . . ?
C1 O1 Cd2 O4 81.5(4) . . . 2_755 ?
Cd1 O1 Cd2 O4 -150.7 . . . 2_755 ?
C1 O1 Cd2 O1 39(100) . . . 2_755 ?
Cd1 O1 Cd2 O1 167(100) . . . 2_755 ?
C39' C38' N4 C37 6.9 . . . . ?
C39' C38' N4 C38 -94.7 . . . . ?
C39' C38' N4 C34 178.3 . . . . ?
N5 C37 N4 C38' -10.6 . . . . ?
N5 C37 N4 C38 7.3 . . . . ?
N5 C37 N4 C34 177.8 . . . . ?
C39 C38 N4 C38' 79.1 . . . . ?
C39 C38 N4 C37 -4.5 . . . . ?
C39 C38 N4 C34 -175.2 . . . . ?
C35 C34 N4 C38' 160.7 . . . . ?
C33 C34 N4 C38' -18.0 . . . . ?
C35 C34 N4 C37 -29.5 . . . . ?
C33 C34 N4 C37 151.8 . . . . ?
C35 C34 N4 C38 139.5 . . . . ?
C33 C34 N4 C38 -39.2 . . . . ?
C38' C39' N5 C37 -5.1 . . . . ?
C38' C39' N5 C39 89.9 . . . . ?
C38' C39' N5 Cd1 165.3 . . . 2_665 ?
N4 C37 N5 C39' 9.8 . . . . ?
N4 C37 N5 C39 -6.8 . . . . ?
N4 C37 N5 Cd1 -161.9 . . . 2_665 ?
C38 C39 N5 C39' -85.5 . . . . ?
C38 C39 N5 C37 3.7 . . . . ?
C38 C39 N5 Cd1 157.4 . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.20
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.934
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.172
