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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1044543'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C64 H50 Co2 N8 O19 S4'
_chemical_formula_sum            'C64 H50 Co2 N8 O19 S4'
_chemical_formula_weight         1481.22

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'
Co Co 0.3494 0.9721 '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                   15.5721(11)
_cell_length_b                   15.5850(11)
_cell_length_c                   15.7385(11)
_cell_angle_alpha                66.2940(10)
_cell_angle_beta                 86.3180(10)
_cell_angle_gamma                67.2690(10)
_cell_volume                     3206.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15798
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_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    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.861
_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            23781
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         28.36
_reflns_number_total             15798
_reflns_number_gt                10492
_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)+(0.1076P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15798
_refine_ls_number_parameters     864
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1820
_refine_ls_wR_factor_gt          0.1528
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.7167(2) -0.9095(3) 0.4851(2) 0.0352(7) Uani 1 1 d . . .
C2 C 0.7597(2) -0.9465(3) 0.5842(2) 0.0340(7) Uani 1 1 d . . .
C3 C 0.8245(3) -0.9129(3) 0.6008(2) 0.0426(8) Uani 1 1 d . . .
H3 H 0.8393 -0.8645 0.5516 0.051 Uiso 1 1 calc R . .
C4 C 0.8677(3) -0.9510(3) 0.6902(2) 0.0440(8) Uani 1 1 d . . .
H4 H 0.9103 -0.9274 0.7019 0.053 Uiso 1 1 calc R . .
C5 C 0.8457(2) -1.0256(3) 0.7624(2) 0.0363(7) Uani 1 1 d . . .
C6 C 0.7790(3) -1.0571(3) 0.7466(2) 0.0478(9) Uani 1 1 d . . .
H6 H 0.7631 -1.1047 0.7958 0.057 Uiso 1 1 calc R . .
C7 C 0.7361(3) -1.0175(3) 0.6573(2) 0.0457(9) Uani 1 1 d . . .
H7 H 0.6912 -1.0386 0.6461 0.055 Uiso 1 1 calc R . .
C8 C 0.8376(2) -1.0045(3) 0.9330(2) 0.0371(8) Uani 1 1 d . . .
C9 C 0.7582(3) -1.0169(3) 0.9715(3) 0.0456(9) Uani 1 1 d . . .
H9 H 0.7383 -1.0632 0.9649 0.055 Uiso 1 1 calc R . .
C10 C 0.7090(2) -0.9591(3) 1.0197(3) 0.0452(9) Uani 1 1 d . . .
H10 H 0.6543 -0.9648 1.0438 0.054 Uiso 1 1 calc R . .
C11 C 0.7405(2) -0.8931(3) 1.0323(2) 0.0349(7) Uani 1 1 d . . .
C12 C 0.8209(3) -0.8810(3) 0.9941(2) 0.0427(8) Uani 1 1 d . . .
H12 H 0.8421 -0.8368 1.0030 0.051 Uiso 1 1 calc R . .
C13 C 0.8687(3) -0.9363(3) 0.9425(3) 0.0459(9) Uani 1 1 d . . .
H13 H 0.9210 -0.9275 0.9148 0.055 Uiso 1 1 calc R . .
C14 C 0.6911(2) -0.8394(3) 1.0944(2) 0.0355(7) Uani 1 1 d . . .
C15 C 0.5514(3) -1.0258(3) 1.2677(3) 0.0444(9) Uani 1 1 d . . .
C16 C 0.5063(3) -1.1005(3) 1.2834(3) 0.0472(9) Uani 1 1 d . . .
C17 C 0.4484(4) -1.0906(4) 1.2131(3) 0.0762(16) Uani 1 1 d . . .
H17 H 0.4394 -1.0388 1.1538 0.091 Uiso 1 1 calc R . .
C18 C 0.4048(4) -1.1562(4) 1.2304(3) 0.0765(16) Uani 1 1 d . . .
H18 H 0.3692 -1.1517 1.1824 0.092 Uiso 1 1 calc R . .
C19 C 0.4138(3) -1.2282(3) 1.3185(3) 0.0475(9) Uani 1 1 d . . .
C20 C 0.4646(4) -1.2362(4) 1.3905(3) 0.0733(15) Uani 1 1 d . . .
H20 H 0.4670 -1.2827 1.4511 0.088 Uiso 1 1 calc R . .
C21 C 0.5126(4) -1.1731(4) 1.3709(3) 0.0783(17) Uani 1 1 d . . .
H21 H 0.5503 -1.1803 1.4189 0.094 Uiso 1 1 calc R . .
C22 C 0.4231(3) -1.4043(3) 1.3057(3) 0.0446(9) Uani 1 1 d . . .
C23 C 0.3946(3) -1.4040(3) 1.2241(3) 0.0538(10) Uani 1 1 d . . .
H23 H 0.3411 -1.3510 1.1864 0.065 Uiso 1 1 calc R . .
C24 C 0.4458(3) -1.4825(3) 1.1991(3) 0.0476(9) Uani 1 1 d . . .
H24 H 0.4261 -1.4834 1.1450 0.057 Uiso 1 1 calc R . .
C25 C 0.5265(2) -1.5605(2) 1.2538(2) 0.0362(7) Uani 1 1 d . . .
C26 C 0.5561(2) -1.5587(3) 1.3350(3) 0.0415(8) Uani 1 1 d . . .
H26 H 0.6111 -1.6101 1.3712 0.050 Uiso 1 1 calc R . .
C27 C 0.5037(3) -1.4807(3) 1.3611(3) 0.0466(9) Uani 1 1 d . . .
H27 H 0.5225 -1.4796 1.4155 0.056 Uiso 1 1 calc R . .
C28 C 0.5788(2) -1.6511(2) 1.2304(2) 0.0338(7) Uani 1 1 d . . .
C29 C 0.3161(3) -0.7404(3) 1.1281(3) 0.0512(10) Uani 1 1 d . . .
H29 H 0.3061 -0.7752 1.1890 0.061 Uiso 1 1 calc R . .
C30 C 0.2547(3) -0.6999(4) 1.0527(3) 0.0529(10) Uani 1 1 d . . .
H30 H 0.1954 -0.7008 1.0517 0.063 Uiso 1 1 calc R . .
C31 C 0.3813(2) -0.6725(3) 1.0116(2) 0.0426(8) Uani 1 1 d . . .
H31 H 0.4240 -0.6500 0.9749 0.051 Uiso 1 1 calc R . .
C32 C 0.2586(3) -0.6103(3) 0.8829(2) 0.0453(9) Uani 1 1 d . . .
C33 C 0.2693(3) -0.5237(3) 0.8200(3) 0.0509(10) Uani 1 1 d . . .
H33 H 0.3040 -0.4960 0.8387 0.061 Uiso 1 1 calc R . .
C34 C 0.2280(3) -0.4784(4) 0.7291(3) 0.0558(11) Uani 1 1 d . . .
H34 H 0.2351 -0.4204 0.6861 0.067 Uiso 1 1 calc R . .
C35 C 0.1760(3) -0.5197(3) 0.7026(2) 0.0516(11) Uani 1 1 d . . .
C36 C 0.1659(3) -0.6055(4) 0.7647(3) 0.0636(12) Uani 1 1 d . . .
H36 H 0.1310 -0.6328 0.7460 0.076 Uiso 1 1 calc R . .
C37 C 0.2077(3) -0.6521(4) 0.8559(3) 0.0589(11) Uani 1 1 d . . .
H37 H 0.2014 -0.7110 0.8983 0.071 Uiso 1 1 calc R . .
C38 C 0.1876(3) -0.5426(3) 0.5339(3) 0.0511(10) Uani 1 1 d . . .
C39 C 0.2620(3) -0.5280(3) 0.4898(3) 0.0531(10) Uani 1 1 d . . .
H39 H 0.2778 -0.4756 0.4878 0.064 Uiso 1 1 calc R . .
C40 C 0.3142(3) -0.5920(3) 0.4476(3) 0.0466(9) Uani 1 1 d . . .
H40 H 0.3649 -0.5820 0.4169 0.056 Uiso 1 1 calc R . .
C41 C 0.2910(2) -0.6699(3) 0.4512(2) 0.0376(8) Uani 1 1 d . . .
C42 C 0.2154(3) -0.6844(4) 0.4962(3) 0.0611(12) Uani 1 1 d . . .
H42 H 0.1995 -0.7370 0.4987 0.073 Uiso 1 1 calc R . .
C43 C 0.1635(3) -0.6199(5) 0.5374(3) 0.0713(15) Uani 1 1 d . . .
H43 H 0.1123 -0.6289 0.5676 0.086 Uiso 1 1 calc R . .
C44 C 0.3888(2) -0.7149(3) 0.3311(2) 0.0371(7) Uani 1 1 d . . .
H44 H 0.3852 -0.6497 0.2931 0.044 Uiso 1 1 calc R . .
C45 C 0.4241(3) -0.8760(3) 0.3869(2) 0.0417(8) Uani 1 1 d . . .
H45 H 0.4503 -0.9435 0.3939 0.050 Uiso 1 1 calc R . .
C46 C 0.3683(3) -0.8419(3) 0.4463(2) 0.0415(8) Uani 1 1 d . . .
H46 H 0.3491 -0.8806 0.5000 0.050 Uiso 1 1 calc R . .
C47 C 0.8820(3) -1.0811(3) 0.4014(3) 0.0548(11) Uani 1 1 d . . .
H47 H 0.8676 -1.0752 0.4576 0.066 Uiso 1 1 calc R . .
C48 C 0.9408(3) -1.1669(3) 0.3939(2) 0.0519(10) Uani 1 1 d . . .
H48 H 0.9744 -1.2293 0.4424 0.062 Uiso 1 1 calc R . .
C49 C 0.8836(2) -1.0441(2) 0.2560(2) 0.0364(7) Uani 1 1 d . . .
H49 H 0.8722 -1.0088 0.1915 0.044 Uiso 1 1 calc R . .
C50 C 0.9908(2) -1.2123(2) 0.2577(2) 0.0332(7) Uani 1 1 d . . .
C51 C 0.9552(3) -1.1961(3) 0.1717(3) 0.0478(9) Uani 1 1 d . . .
H51 H 0.8994 -1.1410 0.1417 0.057 Uiso 1 1 calc R . .
C52 C 1.0026(3) -1.2617(3) 0.1309(2) 0.0438(9) Uani 1 1 d . . .
H52 H 0.9794 -1.2507 0.0729 0.053 Uiso 1 1 calc R . .
C53 C 1.0845(2) -1.3437(3) 0.1763(2) 0.0354(7) Uani 1 1 d . . .
C54 C 1.1210(3) -1.3595(3) 0.2616(3) 0.0487(10) Uani 1 1 d . . .
H54 H 1.1768 -1.4146 0.2915 0.058 Uiso 1 1 calc R . .
C55 C 1.0735(3) -1.2922(3) 0.3022(3) 0.0484(10) Uani 1 1 d . . .
H55 H 1.0977 -1.3015 0.3592 0.058 Uiso 1 1 calc R . .
C56 C 1.0943(2) -1.5209(3) 0.1622(2) 0.0357(7) Uani 1 1 d . . .
C57 C 1.1314(3) -1.6056(4) 0.2423(3) 0.0664(14) Uani 1 1 d . . .
H57 H 1.1836 -1.6157 0.2765 0.080 Uiso 1 1 calc R . .
C58 C 1.0919(3) -1.6772(4) 0.2734(3) 0.0706(15) Uani 1 1 d . . .
H58 H 1.1171 -1.7344 0.3293 0.085 Uiso 1 1 calc R . .
C59 C 1.0158(2) -1.6646(3) 0.2226(2) 0.0358(7) Uani 1 1 d . . .
C60 C 0.9787(3) -1.5793(3) 0.1407(2) 0.0448(9) Uani 1 1 d . . .
H60 H 0.9276 -1.5701 0.1055 0.054 Uiso 1 1 calc R . .
C61 C 1.0175(3) -1.5075(3) 0.1108(2) 0.0448(9) Uani 1 1 d . . .
H61 H 0.9919 -1.4495 0.0556 0.054 Uiso 1 1 calc R . .
C62 C 0.9971(3) -1.8153(4) 0.3449(3) 0.0606(12) Uani 1 1 d . . .
H62 H 1.0461 -1.8350 0.3885 0.073 Uiso 1 1 calc R . .
C63 C 0.9361(3) -1.8586(4) 0.3548(3) 0.0607(12) Uani 1 1 d . . .
H63 H 0.9363 -1.9146 0.4074 0.073 Uiso 1 1 calc R . .
C64 C 0.8979(2) -1.7369(3) 0.2204(2) 0.0381(7) Uani 1 1 d . . .
H64 H 0.8673 -1.6912 0.1611 0.046 Uiso 1 1 calc R . .
N1 N 0.39622(19) -0.7231(2) 1.10264(19) 0.0366(6) Uani 1 1 d . . .
N2 N 0.2965(2) -0.6570(2) 0.97769(19) 0.0425(7) Uani 1 1 d . . .
N3 N 0.34571(19) -0.7380(2) 0.41073(19) 0.0364(6) Uani 1 1 d . . .
N4 N 0.43594(19) -0.7958(2) 0.31482(18) 0.0347(6) Uani 1 1 d . . .
N5 N 0.84608(19) -1.0033(2) 0.31475(18) 0.0367(6) Uani 1 1 d . . .
N6 N 0.94111(19) -1.1439(2) 0.30040(18) 0.0351(6) Uani 1 1 d . . .
N7 N 0.97384(18) -1.7361(2) 0.25828(19) 0.0353(6) Uani 1 1 d . . .
N8 N 0.87316(18) -1.8093(2) 0.27684(18) 0.0343(6) Uani 1 1 d . . .
O1 O 0.64272(18) -0.9185(3) 0.47520(17) 0.0614(9) Uani 1 1 d . . .
O2 O 0.76354(17) -0.8777(2) 0.42191(15) 0.0416(6) Uani 1 1 d . . .
O3 O 0.60563(17) -0.8200(2) 1.09614(17) 0.0469(6) Uani 1 1 d . . .
O4 O 0.74230(16) -0.82224(19) 1.13989(15) 0.0396(5) Uani 1 1 d . . .
O5 O 0.8975(2) -1.1793(2) 0.92188(17) 0.0547(7) Uani 1 1 d . . .
O6 O 0.99433(17) -1.0766(3) 0.86846(19) 0.0589(8) Uani 1 1 d . . .
O7 O 0.5055(2) -0.93522(19) 1.21364(18) 0.0516(7) Uani 1 1 d . . .
O8 O 0.6292(2) -1.0590(2) 1.3131(2) 0.0635(8) Uani 1 1 d . . .
O9 O 0.53052(16) -1.67011(17) 1.18583(17) 0.0384(5) Uani 1 1 d . . .
O10 O 0.66445(16) -1.69877(18) 1.25887(18) 0.0424(6) Uani 1 1 d . . .
O11 O 0.3527(3) -1.3555(2) 1.4429(2) 0.0732(9) Uani 1 1 d . . .
O12 O 0.2651(2) -1.2525(3) 1.2847(3) 0.0791(11) Uani 1 1 d . . .
O13 O 0.0301(2) -0.4650(4) 0.5932(3) 0.1154(19) Uani 1 1 d . . .
O14 O 0.1291(3) -0.3644(3) 0.5405(2) 0.1035(17) Uani 1 1 d . . .
O15 O 1.1239(2) -1.3762(2) 0.02569(19) 0.0554(7) Uani 1 1 d . . .
O16 O 1.24126(18) -1.4822(2) 0.1659(2) 0.0556(7) Uani 1 1 d . . .
OW3 O 1.3296(5) -1.4223(5) -0.0421(5) 0.175(3) Uiso 1 1 d . . .
OW2 O 0.4472(6) -0.8995(6) 1.0082(6) 0.209(3) Uiso 1 1 d . . .
OW1 O 0.63782(14) -0.89262(16) 0.30280(14) 0.0306(5) Uani 1 1 d . . .
S1 S 0.90411(6) -1.08161(8) 0.87520(6) 0.0413(2) Uani 1 1 d . . .
S2 S 0.35218(7) -1.30833(8) 1.34294(9) 0.0554(3) Uani 1 1 d . . .
S3 S 0.12024(8) -0.46098(11) 0.58743(7) 0.0758(5) Uani 1 1 d . . .
S4 S 1.14528(6) -1.43042(7) 0.12514(6) 0.0398(2) Uani 1 1 d . . .
Co1 Co 0.75372(3) -0.84563(3) 0.27948(3) 0.02753(11) Uani 1 1 d . . .
Co2 Co 0.51899(3) -0.80078(3) 1.19891(3) 0.02766(11) 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 1.240(4) . ?
C1 O2 1.247(4) . ?
C1 C2 1.525(4) . ?
C2 C3 1.383(5) . ?
C2 C7 1.385(5) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(5) . ?
C5 S1 1.758(3) . ?
C6 C7 1.382(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.386(5) . ?
C8 C9 1.389(5) . ?
C8 S1 1.772(3) . ?
C9 C10 1.384(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(5) . ?
C11 C14 1.520(4) . ?
C12 C13 1.395(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.246(4) . ?
C14 O4 1.271(4) . ?
C15 O7 1.249(4) . ?
C15 O8 1.255(4) . ?
C15 C16 1.513(5) . ?
C16 C21 1.365(6) . ?
C16 C17 1.395(5) . ?
C17 C18 1.368(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.360(5) . ?
C19 S2 1.767(4) . ?
C20 C21 1.384(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.380(5) . ?
C22 C23 1.384(5) . ?
C22 S2 1.773(4) . ?
C23 C24 1.370(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.400(5) . ?
C25 C28 1.511(4) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O9 1.246(4) . ?
C28 O10 1.255(4) . ?
C29 C30 1.341(5) . ?
C29 N1 1.378(5) . ?
C29 H29 0.9300 . ?
C30 N2 1.367(5) . ?
C30 H30 0.9300 . ?
C31 N1 1.312(4) . ?
C31 N2 1.352(4) . ?
C31 H31 0.9300 . ?
C32 C37 1.377(6) . ?
C32 C33 1.382(6) . ?
C32 N2 1.419(4) . ?
C33 C34 1.384(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.365(7) . ?
C35 S3 1.769(3) . ?
C36 C37 1.387(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.361(6) . ?
C38 C43 1.374(7) . ?
C38 S3 1.773(4) . ?
C39 C40 1.389(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.381(5) . ?
C41 N3 1.426(4) . ?
C42 C43 1.384(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 N4 1.309(4) . ?
C44 N3 1.366(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.360(5) . ?
C45 N4 1.377(4) . ?
C45 H45 0.9300 . ?
C46 N3 1.384(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.345(5) . ?
C47 N5 1.374(4) . ?
C47 H47 0.9300 . ?
C48 N6 1.367(4) . ?
C48 H48 0.9300 . ?
C49 N5 1.310(4) . ?
C49 N6 1.356(4) . ?
C49 H49 0.9300 . ?
C50 C55 1.369(5) . ?
C50 C51 1.384(4) . ?
C50 N6 1.436(4) . ?
C51 C52 1.372(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.376(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.382(5) . ?
C53 S4 1.777(3) . ?
C54 C55 1.390(5) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.353(5) . ?
C56 C61 1.387(5) . ?
C56 S4 1.763(4) . ?
C57 C58 1.383(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.378(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.374(5) . ?
C59 N7 1.414(4) . ?
C60 C61 1.378(5) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.331(6) . ?
C62 N7 1.370(5) . ?
C62 H62 0.9300 . ?
C63 N8 1.368(4) . ?
C63 H63 0.9300 . ?
C64 N8 1.302(4) . ?
C64 N7 1.366(4) . ?
C64 H64 0.9300 . ?
N1 Co2 2.127(3) . ?
N4 Co2 2.177(3) 1_554 ?
N5 Co1 2.165(3) . ?
N8 Co1 2.137(3) 1_545 ?
O2 Co1 2.093(2) . ?
O3 Co2 2.079(2) . ?
O4 Co1 2.085(2) 1_556 ?
O5 S1 1.442(3) . ?
O6 S1 1.432(3) . ?
O7 Co2 2.105(3) . ?
O9 Co2 2.040(2) 1_545 ?
O10 Co1 2.069(2) 1_546 ?
O11 S2 1.443(4) . ?
O12 S2 1.429(3) . ?
O13 S3 1.426(4) . ?
O14 S3 1.444(5) . ?
O15 S4 1.436(3) . ?
O16 S4 1.439(3) . ?
OW1 Co2 2.146(2) 1_554 ?
OW1 Co1 2.156(2) . ?
Co1 O10 2.069(2) 1_564 ?
Co1 O4 2.085(2) 1_554 ?
Co1 N8 2.137(3) 1_565 ?
Co2 O9 2.040(2) 1_565 ?
Co2 OW1 2.146(2) 1_556 ?
Co2 N4 2.177(3) 1_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
O1 C1 O2 126.7(3) . . ?
O1 C1 C2 117.9(3) . . ?
O2 C1 C2 115.3(3) . . ?
C3 C2 C7 120.1(3) . . ?
C3 C2 C1 120.5(3) . . ?
C7 C2 C1 119.3(3) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 S1 119.0(3) . . ?
C4 C5 S1 119.9(3) . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C13 C8 C9 121.4(3) . . ?
C13 C8 S1 119.0(3) . . ?
C9 C8 S1 119.5(3) . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 C14 119.2(3) . . ?
C12 C11 C14 120.0(3) . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O3 C14 O4 128.0(3) . . ?
O3 C14 C11 115.9(3) . . ?
O4 C14 C11 116.1(3) . . ?
O7 C15 O8 125.8(4) . . ?
O7 C15 C16 116.7(3) . . ?
O8 C15 C16 117.5(3) . . ?
C21 C16 C17 117.8(4) . . ?
C21 C16 C15 120.0(3) . . ?
C17 C16 C15 121.8(4) . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 S2 118.4(3) . . ?
C18 C19 S2 119.8(3) . . ?
C19 C20 C21 118.1(4) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C16 C21 C20 122.1(4) . . ?
C16 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C27 C22 C23 121.2(3) . . ?
C27 C22 S2 119.1(3) . . ?
C23 C22 S2 119.6(3) . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 C28 120.5(3) . . ?
C26 C25 C28 119.7(3) . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C22 C27 C26 119.2(3) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
O9 C28 O10 127.9(3) . . ?
O9 C28 C25 115.3(3) . . ?
O10 C28 C25 116.9(3) . . ?
C30 C29 N1 110.3(3) . . ?
C30 C29 H29 124.8 . . ?
N1 C29 H29 124.8 . . ?
C29 C30 N2 106.4(3) . . ?
C29 C30 H30 126.8 . . ?
N2 C30 H30 126.8 . . ?
N1 C31 N2 111.8(3) . . ?
N1 C31 H31 124.1 . . ?
N2 C31 H31 124.1 . . ?
C37 C32 C33 120.8(4) . . ?
C37 C32 N2 117.9(4) . . ?
C33 C32 N2 121.3(3) . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 S3 118.9(3) . . ?
C34 C35 S3 120.4(4) . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 119.3(4) . . ?
C32 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C43 120.8(4) . . ?
C39 C38 S3 119.9(4) . . ?
C43 C38 S3 119.3(3) . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 N3 120.6(3) . . ?
C42 C41 N3 119.3(4) . . ?
C41 C42 C43 119.5(4) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C38 C43 C42 120.0(4) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
N4 C44 N3 111.8(3) . . ?
N4 C44 H44 124.1 . . ?
N3 C44 H44 124.1 . . ?
C46 C45 N4 109.8(3) . . ?
C46 C45 H45 125.1 . . ?
N4 C45 H45 125.1 . . ?
C45 C46 N3 106.2(3) . . ?
C45 C46 H46 126.9 . . ?
N3 C46 H46 126.9 . . ?
C48 C47 N5 110.7(3) . . ?
C48 C47 H47 124.7 . . ?
N5 C47 H47 124.7 . . ?
C47 C48 N6 106.2(3) . . ?
C47 C48 H48 126.9 . . ?
N6 C48 H48 126.9 . . ?
N5 C49 N6 112.1(3) . . ?
N5 C49 H49 123.9 . . ?
N6 C49 H49 123.9 . . ?
C55 C50 C51 120.9(3) . . ?
C55 C50 N6 119.4(3) . . ?
C51 C50 N6 119.7(3) . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 119.8(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C54 120.7(3) . . ?
C52 C53 S4 120.2(3) . . ?
C54 C53 S4 119.1(3) . . ?
C53 C54 C55 119.4(3) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C50 C55 C54 119.5(3) . . ?
C50 C55 H55 120.2 . . ?
C54 C55 H55 120.3 . . ?
C57 C56 C61 119.4(3) . . ?
C57 C56 S4 119.1(3) . . ?
C61 C56 S4 121.4(3) . . ?
C56 C57 C58 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C59 C58 C57 120.7(4) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 C58 119.2(4) . . ?
C60 C59 N7 121.1(3) . . ?
C58 C59 N7 119.6(3) . . ?
C59 C60 C61 119.8(3) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C56 120.7(3) . . ?
C60 C61 H61 119.7 . . ?
C56 C61 H61 119.7 . . ?
C63 C62 N7 107.0(3) . . ?
C63 C62 H62 126.5 . . ?
N7 C62 H62 126.5 . . ?
C62 C63 N8 110.6(4) . . ?
C62 C63 H63 124.7 . . ?
N8 C63 H63 124.7 . . ?
N8 C64 N7 112.1(3) . . ?
N8 C64 H64 123.9 . . ?
N7 C64 H64 123.9 . . ?
C31 N1 C29 104.8(3) . . ?
C31 N1 Co2 132.9(2) . . ?
C29 N1 Co2 120.7(2) . . ?
C31 N2 C30 106.6(3) . . ?
C31 N2 C32 127.7(3) . . ?
C30 N2 C32 125.6(3) . . ?
C44 N3 C46 106.2(3) . . ?
C44 N3 C41 127.2(3) . . ?
C46 N3 C41 126.6(3) . . ?
C44 N4 C45 106.0(3) . . ?
C44 N4 Co2 126.3(2) . 1_554 ?
C45 N4 Co2 127.7(2) . 1_554 ?
C49 N5 C47 104.6(3) . . ?
C49 N5 Co1 126.5(2) . . ?
C47 N5 Co1 128.8(2) . . ?
C49 N6 C48 106.4(3) . . ?
C49 N6 C50 126.8(3) . . ?
C48 N6 C50 126.8(3) . . ?
C64 N7 C62 105.3(3) . . ?
C64 N7 C59 128.9(3) . . ?
C62 N7 C59 125.5(3) . . ?
C64 N8 C63 105.0(3) . . ?
C64 N8 Co1 134.7(2) . 1_545 ?
C63 N8 Co1 119.5(2) . 1_545 ?
C1 O2 Co1 131.6(2) . . ?
C14 O3 Co2 130.4(2) . . ?
C14 O4 Co1 132.1(2) . 1_556 ?
C15 O7 Co2 130.1(2) . . ?
C28 O9 Co2 133.6(2) . 1_545 ?
C28 O10 Co1 130.3(2) . 1_546 ?
Co2 OW1 Co1 116.37(10) 1_554 . ?
O6 S1 O5 119.49(19) . . ?
O6 S1 C5 109.07(17) . . ?
O5 S1 C5 106.63(17) . . ?
O6 S1 C8 107.67(17) . . ?
O5 S1 C8 107.04(17) . . ?
C5 S1 C8 106.22(15) . . ?
O12 S2 O11 119.7(2) . . ?
O12 S2 C19 108.8(2) . . ?
O11 S2 C19 107.8(2) . . ?
O12 S2 C22 107.79(18) . . ?
O11 S2 C22 108.09(19) . . ?
C19 S2 C22 103.49(19) . . ?
O13 S3 O14 120.2(3) . . ?
O13 S3 C35 107.6(2) . . ?
O14 S3 C35 108.1(2) . . ?
O13 S3 C38 107.2(2) . . ?
O14 S3 C38 108.1(2) . . ?
C35 S3 C38 104.61(18) . . ?
O15 S4 O16 119.87(18) . . ?
O15 S4 C56 107.65(16) . . ?
O16 S4 C56 107.72(17) . . ?
O15 S4 C53 107.89(16) . . ?
O16 S4 C53 107.92(16) . . ?
C56 S4 C53 104.81(16) . . ?
O10 Co1 O4 95.70(10) 1_564 1_554 ?
O10 Co1 O2 86.76(10) 1_564 . ?
O4 Co1 O2 176.27(10) 1_554 . ?
O10 Co1 N8 91.07(10) 1_564 1_565 ?
O4 Co1 N8 97.45(10) 1_554 1_565 ?
O2 Co1 N8 85.28(10) . 1_565 ?
O10 Co1 OW1 90.66(9) 1_564 . ?
O4 Co1 OW1 90.06(9) 1_554 . ?
O2 Co1 OW1 87.10(9) . . ?
N8 Co1 OW1 172.08(9) 1_565 . ?
O10 Co1 N5 174.69(10) 1_564 . ?
O4 Co1 N5 89.46(10) 1_554 . ?
O2 Co1 N5 88.02(10) . . ?
N8 Co1 N5 89.50(11) 1_565 . ?
OW1 Co1 N5 88.07(10) . . ?
O9 Co2 O3 94.45(11) 1_565 . ?
O9 Co2 O7 179.17(11) 1_565 . ?
O3 Co2 O7 86.36(12) . . ?
O9 Co2 N1 94.20(10) 1_565 . ?
O3 Co2 N1 92.29(10) . . ?
O7 Co2 N1 85.62(10) . . ?
O9 Co2 OW1 91.46(9) 1_565 1_556 ?
O3 Co2 OW1 89.95(9) . 1_556 ?
O7 Co2 OW1 88.69(9) . 1_556 ?
N1 Co2 OW1 173.74(10) . 1_556 ?
O9 Co2 N4 89.17(10) 1_565 1_556 ?
O3 Co2 N4 174.59(11) . 1_556 ?
O7 Co2 N4 90.03(11) . 1_556 ?
N1 Co2 N4 91.45(10) . 1_556 ?
OW1 Co2 N4 85.93(9) 1_556 1_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
O1 C1 C2 C3 -161.0(4) . . . . ?
O2 C1 C2 C3 22.6(5) . . . . ?
O1 C1 C2 C7 21.7(5) . . . . ?
O2 C1 C2 C7 -154.7(3) . . . . ?
C7 C2 C3 C4 1.0(6) . . . . ?
C1 C2 C3 C4 -176.3(3) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C3 C4 C5 C6 -3.4(6) . . . . ?
C3 C4 C5 S1 176.0(3) . . . . ?
C4 C5 C6 C7 2.8(6) . . . . ?
S1 C5 C6 C7 -176.7(3) . . . . ?
C5 C6 C7 C2 -0.2(6) . . . . ?
C3 C2 C7 C6 -1.7(6) . . . . ?
C1 C2 C7 C6 175.6(3) . . . . ?
C13 C8 C9 C10 0.4(6) . . . . ?
S1 C8 C9 C10 177.4(3) . . . . ?
C8 C9 C10 C11 -2.4(6) . . . . ?
C9 C10 C11 C12 2.0(6) . . . . ?
C9 C10 C11 C14 -173.4(3) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C14 C11 C12 C13 175.7(3) . . . . ?
C9 C8 C13 C12 1.9(6) . . . . ?
S1 C8 C13 C12 -175.1(3) . . . . ?
C11 C12 C13 C8 -2.3(6) . . . . ?
C10 C11 C14 O3 -31.4(5) . . . . ?
C12 C11 C14 O3 153.1(3) . . . . ?
C10 C11 C14 O4 146.9(3) . . . . ?
C12 C11 C14 O4 -28.6(5) . . . . ?
O7 C15 C16 C21 -138.6(5) . . . . ?
O8 C15 C16 C21 38.2(6) . . . . ?
O7 C15 C16 C17 33.7(6) . . . . ?
O8 C15 C16 C17 -149.5(5) . . . . ?
C21 C16 C17 C18 -4.3(8) . . . . ?
C15 C16 C17 C18 -176.8(5) . . . . ?
C16 C17 C18 C19 3.7(9) . . . . ?
C17 C18 C19 C20 0.7(8) . . . . ?
C17 C18 C19 S2 176.3(5) . . . . ?
C18 C19 C20 C21 -4.2(8) . . . . ?
S2 C19 C20 C21 -179.9(4) . . . . ?
C17 C16 C21 C20 0.7(8) . . . . ?
C15 C16 C21 C20 173.3(5) . . . . ?
C19 C20 C21 C16 3.5(9) . . . . ?
C27 C22 C23 C24 1.9(7) . . . . ?
S2 C22 C23 C24 -175.1(3) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
C23 C24 C25 C26 -0.3(6) . . . . ?
C23 C24 C25 C28 175.3(4) . . . . ?
C24 C25 C26 C27 1.5(6) . . . . ?
C28 C25 C26 C27 -174.1(3) . . . . ?
C23 C22 C27 C26 -0.7(6) . . . . ?
S2 C22 C27 C26 176.3(3) . . . . ?
C25 C26 C27 C22 -1.0(6) . . . . ?
C24 C25 C28 O9 -25.6(5) . . . . ?
C26 C25 C28 O9 150.0(3) . . . . ?
C24 C25 C28 O10 155.3(3) . . . . ?
C26 C25 C28 O10 -29.1(5) . . . . ?
N1 C29 C30 N2 0.7(5) . . . . ?
C37 C32 C33 C34 0.3(6) . . . . ?
N2 C32 C33 C34 -177.5(4) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
C33 C34 C35 S3 178.4(3) . . . . ?
C34 C35 C36 C37 0.2(7) . . . . ?
S3 C35 C36 C37 -179.0(4) . . . . ?
C33 C32 C37 C36 -0.8(7) . . . . ?
N2 C32 C37 C36 177.0(4) . . . . ?
C35 C36 C37 C32 0.6(7) . . . . ?
C43 C38 C39 C40 0.1(6) . . . . ?
S3 C38 C39 C40 -179.7(3) . . . . ?
C38 C39 C40 C41 -0.5(6) . . . . ?
C39 C40 C41 C42 0.5(6) . . . . ?
C39 C40 C41 N3 -178.1(3) . . . . ?
C40 C41 C42 C43 -0.1(6) . . . . ?
N3 C41 C42 C43 178.5(4) . . . . ?
C39 C38 C43 C42 0.3(7) . . . . ?
S3 C38 C43 C42 -179.9(3) . . . . ?
C41 C42 C43 C38 -0.3(7) . . . . ?
N4 C45 C46 N3 -0.6(4) . . . . ?
N5 C47 C48 N6 -1.1(5) . . . . ?
C55 C50 C51 C52 0.9(6) . . . . ?
N6 C50 C51 C52 -179.8(4) . . . . ?
C50 C51 C52 C53 0.7(6) . . . . ?
C51 C52 C53 C54 -1.6(6) . . . . ?
C51 C52 C53 S4 178.8(3) . . . . ?
C52 C53 C54 C55 0.8(6) . . . . ?
S4 C53 C54 C55 -179.6(3) . . . . ?
C51 C50 C55 C54 -1.7(6) . . . . ?
N6 C50 C55 C54 179.0(4) . . . . ?
C53 C54 C55 C50 0.9(7) . . . . ?
C61 C56 C57 C58 -1.2(7) . . . . ?
S4 C56 C57 C58 179.2(4) . . . . ?
C56 C57 C58 C59 1.4(8) . . . . ?
C57 C58 C59 C60 -0.5(7) . . . . ?
C57 C58 C59 N7 -176.8(4) . . . . ?
C58 C59 C60 C61 -0.5(6) . . . . ?
N7 C59 C60 C61 175.7(3) . . . . ?
C59 C60 C61 C56 0.7(6) . . . . ?
C57 C56 C61 C60 0.2(6) . . . . ?
S4 C56 C61 C60 179.8(3) . . . . ?
N7 C62 C63 N8 -0.3(6) . . . . ?
N2 C31 N1 C29 -0.2(4) . . . . ?
N2 C31 N1 Co2 165.0(3) . . . . ?
C30 C29 N1 C31 -0.3(5) . . . . ?
C30 C29 N1 Co2 -167.7(3) . . . . ?
N1 C31 N2 C30 0.7(5) . . . . ?
N1 C31 N2 C32 -176.3(3) . . . . ?
C29 C30 N2 C31 -0.8(5) . . . . ?
C29 C30 N2 C32 176.3(4) . . . . ?
C37 C32 N2 C31 140.4(4) . . . . ?
C33 C32 N2 C31 -41.8(6) . . . . ?
C37 C32 N2 C30 -36.1(6) . . . . ?
C33 C32 N2 C30 141.8(4) . . . . ?
N4 C44 N3 C46 0.0(4) . . . . ?
N4 C44 N3 C41 178.0(3) . . . . ?
C45 C46 N3 C44 0.4(4) . . . . ?
C45 C46 N3 C41 -177.7(3) . . . . ?
C40 C41 N3 C44 -35.8(5) . . . . ?
C42 C41 N3 C44 145.6(4) . . . . ?
C40 C41 N3 C46 141.8(4) . . . . ?
C42 C41 N3 C46 -36.8(5) . . . . ?
N3 C44 N4 C45 -0.4(4) . . . . ?
N3 C44 N4 Co2 -178.71(19) . . . 1_554 ?
C46 C45 N4 C44 0.6(4) . . . . ?
C46 C45 N4 Co2 178.9(2) . . . 1_554 ?
N6 C49 N5 C47 0.4(4) . . . . ?
N6 C49 N5 Co1 177.6(2) . . . . ?
C48 C47 N5 C49 0.4(5) . . . . ?
C48 C47 N5 Co1 -176.7(3) . . . . ?
N5 C49 N6 C48 -1.1(4) . . . . ?
N5 C49 N6 C50 177.7(3) . . . . ?
C47 C48 N6 C49 1.2(5) . . . . ?
C47 C48 N6 C50 -177.5(4) . . . . ?
C55 C50 N6 C49 151.5(4) . . . . ?
C51 C50 N6 C49 -27.8(5) . . . . ?
C55 C50 N6 C48 -30.0(6) . . . . ?
C51 C50 N6 C48 150.7(4) . . . . ?
N8 C64 N7 C62 0.4(4) . . . . ?
N8 C64 N7 C59 -173.7(3) . . . . ?
C63 C62 N7 C64 0.0(5) . . . . ?
C63 C62 N7 C59 174.3(4) . . . . ?
C60 C59 N7 C64 2.6(5) . . . . ?
C58 C59 N7 C64 178.8(4) . . . . ?
C60 C59 N7 C62 -170.3(4) . . . . ?
C58 C59 N7 C62 5.8(6) . . . . ?
N7 C64 N8 C63 -0.5(4) . . . . ?
N7 C64 N8 Co1 168.3(2) . . . 1_545 ?
C62 C63 N8 C64 0.5(5) . . . . ?
C62 C63 N8 Co1 -170.4(3) . . . 1_545 ?
O1 C1 O2 Co1 -9.7(6) . . . . ?
C2 C1 O2 Co1 166.4(2) . . . . ?
O4 C14 O3 Co2 -24.1(6) . . . . ?
C11 C14 O3 Co2 154.0(2) . . . . ?
O3 C14 O4 Co1 45.3(5) . . . 1_556 ?
C11 C14 O4 Co1 -132.8(3) . . . 1_556 ?
O8 C15 O7 Co2 -15.7(6) . . . . ?
C16 C15 O7 Co2 160.8(3) . . . . ?
O10 C28 O9 Co2 45.0(5) . . . 1_545 ?
C25 C28 O9 Co2 -134.0(3) . . . 1_545 ?
O9 C28 O10 Co1 -19.5(5) . . . 1_546 ?
C25 C28 O10 Co1 159.5(2) . . . 1_546 ?
C6 C5 S1 O6 153.1(3) . . . . ?
C4 C5 S1 O6 -26.3(3) . . . . ?
C6 C5 S1 O5 22.8(3) . . . . ?
C4 C5 S1 O5 -156.6(3) . . . . ?
C6 C5 S1 C8 -91.1(3) . . . . ?
C4 C5 S1 C8 89.5(3) . . . . ?
C13 C8 S1 O6 14.6(3) . . . . ?
C9 C8 S1 O6 -162.4(3) . . . . ?
C13 C8 S1 O5 144.3(3) . . . . ?
C9 C8 S1 O5 -32.8(3) . . . . ?
C13 C8 S1 C5 -102.1(3) . . . . ?
C9 C8 S1 C5 80.8(3) . . . . ?
C20 C19 S2 O12 143.0(4) . . . . ?
C18 C19 S2 O12 -32.8(4) . . . . ?
C20 C19 S2 O11 11.8(4) . . . . ?
C18 C19 S2 O11 -164.0(4) . . . . ?
C20 C19 S2 C22 -102.6(4) . . . . ?
C18 C19 S2 C22 81.7(4) . . . . ?
C27 C22 S2 O12 -168.0(3) . . . . ?
C23 C22 S2 O12 9.1(4) . . . . ?
C27 C22 S2 O11 -37.3(4) . . . . ?
C23 C22 S2 O11 139.7(4) . . . . ?
C27 C22 S2 C19 76.9(4) . . . . ?
C23 C22 S2 C19 -106.1(4) . . . . ?
C36 C35 S3 O13 39.9(4) . . . . ?
C34 C35 S3 O13 -139.3(4) . . . . ?
C36 C35 S3 O14 171.1(4) . . . . ?
C34 C35 S3 O14 -8.1(4) . . . . ?
C36 C35 S3 C38 -73.9(4) . . . . ?
C34 C35 S3 C38 106.9(4) . . . . ?
C39 C38 S3 O13 156.8(3) . . . . ?
C43 C38 S3 O13 -23.1(4) . . . . ?
C39 C38 S3 O14 25.8(4) . . . . ?
C43 C38 S3 O14 -154.0(4) . . . . ?
C39 C38 S3 C35 -89.2(4) . . . . ?
C43 C38 S3 C35 90.9(4) . . . . ?
C57 C56 S4 O15 154.7(4) . . . . ?
C61 C56 S4 O15 -24.9(3) . . . . ?
C57 C56 S4 O16 24.2(4) . . . . ?
C61 C56 S4 O16 -155.4(3) . . . . ?
C57 C56 S4 C53 -90.6(4) . . . . ?
C61 C56 S4 C53 89.8(3) . . . . ?
C52 C53 S4 O15 27.4(4) . . . . ?
C54 C53 S4 O15 -152.2(3) . . . . ?
C52 C53 S4 O16 158.3(3) . . . . ?
C54 C53 S4 O16 -21.3(4) . . . . ?
C52 C53 S4 C56 -87.1(3) . . . . ?
C54 C53 S4 C56 93.3(3) . . . . ?
C1 O2 Co1 O10 90.4(3) . . . 1_564 ?
C1 O2 Co1 O4 -41.1(16) . . . 1_554 ?
C1 O2 Co1 N8 -178.3(3) . . . 1_565 ?
C1 O2 Co1 OW1 -0.4(3) . . . . ?
C1 O2 Co1 N5 -88.6(3) . . . . ?
Co2 OW1 Co1 O10 51.25(12) 1_554 . . 1_564 ?
Co2 OW1 Co1 O4 -44.45(11) 1_554 . . 1_554 ?
Co2 OW1 Co1 O2 137.98(12) 1_554 . . . ?
Co2 OW1 Co1 N8 153.8(6) 1_554 . . 1_565 ?
Co2 OW1 Co1 N5 -133.91(12) 1_554 . . . ?
C49 N5 Co1 O10 176.6(10) . . . 1_564 ?
C47 N5 Co1 O10 -6.9(13) . . . 1_564 ?
C49 N5 Co1 O4 10.3(3) . . . 1_554 ?
C47 N5 Co1 O4 -173.2(4) . . . 1_554 ?
C49 N5 Co1 O2 -172.5(3) . . . . ?
C47 N5 Co1 O2 4.1(4) . . . . ?
C49 N5 Co1 N8 -87.2(3) . . . 1_565 ?
C47 N5 Co1 N8 89.4(4) . . . 1_565 ?
C49 N5 Co1 OW1 100.4(3) . . . . ?
C47 N5 Co1 OW1 -83.1(4) . . . . ?
C14 O3 Co2 O9 66.7(3) . . . 1_565 ?
C14 O3 Co2 O7 -113.5(3) . . . . ?
C14 O3 Co2 N1 161.1(3) . . . . ?
C14 O3 Co2 OW1 -24.8(3) . . . 1_556 ?
C14 O3 Co2 N4 -65.3(12) . . . 1_556 ?
C15 O7 Co2 O9 -97(7) . . . 1_565 ?
C15 O7 Co2 O3 92.9(4) . . . . ?
C15 O7 Co2 N1 -174.6(4) . . . . ?
C15 O7 Co2 OW1 2.8(4) . . . 1_556 ?
C15 O7 Co2 N4 -83.1(4) . . . 1_556 ?
C31 N1 Co2 O9 71.8(3) . . . 1_565 ?
C29 N1 Co2 O9 -124.9(3) . . . 1_565 ?
C31 N1 Co2 O3 -22.9(3) . . . . ?
C29 N1 Co2 O3 140.4(3) . . . . ?
C31 N1 Co2 O7 -109.1(4) . . . . ?
C29 N1 Co2 O7 54.3(3) . . . . ?
C31 N1 Co2 OW1 -133.8(8) . . . 1_556 ?
C29 N1 Co2 OW1 29.5(10) . . . 1_556 ?
C31 N1 Co2 N4 161.0(3) . . . 1_556 ?
C29 N1 Co2 N4 -35.6(3) . . . 1_556 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.545
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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 1063464'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C26 H22 N4 O8 S Zn'
_chemical_formula_sum            'C26 H22 N4 O8 S Zn'
_chemical_formula_weight         615.91

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                   8.4940(9)
_cell_length_b                   31.934(4)
_cell_length_c                   10.1921(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.524(2)
_cell_angle_gamma                90.00
_cell_volume                     2650.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5106
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.830
_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            15002
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5106
_reflns_number_gt                3954
_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)+(0.0750P)²+1.4151P] 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         5106
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 0.8206(4) 0.45619(12) 0.2494(3) 0.0308(7) Uani 1 1 d . . .
C2 C 0.7926(4) 0.47939(11) 0.3689(3) 0.0287(7) Uani 1 1 d . . .
C3 C 0.7204(5) 0.51868(13) 0.3550(4) 0.0452(10) Uani 1 1 d . . .
H3 H 0.6900 0.5318 0.2700 0.054 Uiso 1 1 calc R . .
C4 C 0.6935(6) 0.53845(13) 0.4680(4) 0.0556(12) Uani 1 1 d . . .
H4 H 0.6446 0.5648 0.4585 0.067 Uiso 1 1 calc R . .
C5 C 0.7394(5) 0.51906(13) 0.5954(4) 0.0455(10) Uani 1 1 d . . .
H5 H 0.7186 0.5321 0.6704 0.055 Uiso 1 1 calc R . .
C6 C 0.8161(4) 0.48032(11) 0.6107(3) 0.0312(8) Uani 1 1 d . . .
C7 C 0.8412(4) 0.46059(11) 0.4969(3) 0.0306(7) Uani 1 1 d . . .
H7 H 0.8913 0.4344 0.5066 0.037 Uiso 1 1 calc R . .
C8 C 0.8719(5) 0.45889(12) 0.7479(3) 0.0377(8) Uani 1 1 d . . .
C9 C 0.5762(5) 0.39784(13) -0.1721(4) 0.0456(10) Uani 1 1 d . . .
H9 H 0.5678 0.4173 -0.2417 0.055 Uiso 1 1 calc R . .
C10 C 0.4655(5) 0.36799(14) -0.1712(4) 0.0513(11) Uani 1 1 d . . .
H10 H 0.3673 0.3632 -0.2386 0.062 Uiso 1 1 calc R . .
C11 C 0.6703(4) 0.36357(11) 0.0164(4) 0.0351(8) Uani 1 1 d . . .
H11 H 0.7365 0.3546 0.1009 0.042 Uiso 1 1 calc R . .
C12 C 0.4432(5) 0.31382(12) 0.0022(4) 0.0444(9) Uani 1 1 d . . .
C13 C 0.5321(6) 0.28289(15) 0.0840(5) 0.0605(12) Uani 1 1 d . . .
H13 H 0.6455 0.2817 0.1014 0.073 Uiso 1 1 calc R . .
C14 C 0.4503(7) 0.25335(16) 0.1407(5) 0.0692(14) Uani 1 1 d . . .
H14 H 0.5094 0.2322 0.1959 0.083 Uiso 1 1 calc R . .
C15 C 0.2834(6) 0.25528(15) 0.1155(4) 0.0582(13) Uani 1 1 d . . .
C16 C 0.1944(6) 0.28620(17) 0.0313(5) 0.0672(15) Uani 1 1 d . . .
H16 H 0.0807 0.2870 0.0134 0.081 Uiso 1 1 calc R . .
C17 C 0.2727(5) 0.31593(15) -0.0265(5) 0.0540(11) Uani 1 1 d . . .
H17 H 0.2132 0.3368 -0.0829 0.065 Uiso 1 1 calc R . .
C18 C 0.0715(6) 0.18679(15) 0.0579(5) 0.0553(12) Uani 1 1 d . . .
C19 C 0.1490(6) 0.15343(19) 0.0190(6) 0.0743(16) Uani 1 1 d . . .
H19 H 0.2573 0.1472 0.0661 0.089 Uiso 1 1 calc R . .
C20 C 0.0645(5) 0.12884(16) -0.0915(5) 0.0613(13) Uani 1 1 d . . .
H20 H 0.1165 0.1062 -0.1186 0.074 Uiso 1 1 calc R . .
C21 C -0.0944(5) 0.13795(11) -0.1598(4) 0.0353(8) Uani 1 1 d . . .
C22 C -0.1714(5) 0.17141(13) -0.1199(5) 0.0531(11) Uani 1 1 d . . .
H22 H -0.2797 0.1776 -0.1671 0.064 Uiso 1 1 calc R . .
C23 C -0.0887(7) 0.19607(15) -0.0095(5) 0.0631(13) Uani 1 1 d . . .
H23 H -0.1412 0.2185 0.0182 0.076 Uiso 1 1 calc R . .
C24 C -0.1207(5) 0.08653(11) -0.3539(4) 0.0392(8) Uani 1 1 d . . .
H24 H -0.0107 0.0831 -0.3499 0.047 Uiso 1 1 calc R . .
C25 C -0.2496(5) 0.06765(12) -0.4420(4) 0.0384(9) Uani 1 1 d . . .
H25 H -0.2439 0.0490 -0.5105 0.046 Uiso 1 1 calc R . .
C26 C -0.3459(4) 0.10703(11) -0.3115(3) 0.0341(8) Uani 1 1 d . . .
H26 H -0.4182 0.1206 -0.2722 0.041 Uiso 1 1 calc R . .
N1 N 0.7050(4) 0.39521(9) -0.0533(3) 0.0345(7) Uani 1 1 d . . .
N2 N 0.5249(4) 0.34586(10) -0.0517(3) 0.0396(7) Uani 1 1 d . . .
N3 N -0.1825(3) 0.11201(9) -0.2703(3) 0.0323(6) Uani 1 1 d . . .
N4 N -0.3914(4) 0.08055(9) -0.4142(3) 0.0322(6) Uani 1 1 d . . .
O1 O 0.8132(3) 0.47706(8) 0.1409(2) 0.0386(6) Uani 1 1 d . . .
O2 O 0.8472(3) 0.41799(8) 0.2597(3) 0.0423(6) Uani 1 1 d . . .
O5 O 0.3025(6) 0.19508(15) 0.2894(4) 0.117(2) Uani 1 1 d . . .
O6 O 0.0593(7) 0.24264(15) 0.2398(4) 0.117(2) Uani 1 1 d . . .
O4 O 0.8339(4) 0.47695(8) 0.8465(2) 0.0426(6) Uani 1 1 d . . .
O3 O 0.9455(4) 0.42515(10) 0.7595(3) 0.0579(8) Uani 1 1 d . . .
OW1 O 0.0786(6) 0.36242(18) 0.6386(9) 0.181(4) Uani 1 1 d . . .
OW2 O -0.0789(12) 0.3258(5) 0.3379(15) 0.395(11) Uani 1 1 d . . .
S1 S 0.1805(2) 0.21938(5) 0.19388(13) 0.0826(5) Uani 1 1 d . . .
Zn1 Zn 0.87892(5) 0.440728(12) 0.00701(4) 0.03023(15) 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 O2 1.239(4) . ?
C1 O1 1.277(4) . ?
C1 C2 1.501(4) . ?
C2 C3 1.386(5) . ?
C2 C7 1.388(4) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(5) . ?
C6 C8 1.508(5) . ?
C7 H7 0.9300 . ?
C8 O3 1.234(5) . ?
C8 O4 1.276(4) . ?
C9 C10 1.341(6) . ?
C9 N1 1.384(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.374(5) . ?
C10 H10 0.9300 . ?
C11 N1 1.316(4) . ?
C11 N2 1.356(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(6) . ?
C12 C17 1.395(6) . ?
C12 N2 1.431(5) . ?
C13 C14 1.390(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(7) . ?
C15 S1 1.765(4) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.368(7) . ?
C18 C23 1.371(7) . ?
C18 S1 1.770(4) . ?
C19 C20 1.393(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(6) . ?
C21 N3 1.426(4) . ?
C22 C23 1.389(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.346(5) . ?
C24 N3 1.385(5) . ?
C24 H24 0.9300 . ?
C25 N4 1.377(5) . ?
C25 H25 0.9300 . ?
C26 N4 1.315(4) . ?
C26 N3 1.340(4) . ?
C26 H26 0.9300 . ?
N1 Zn1 2.038(3) . ?
N4 Zn1 2.005(3) 4_465 ?
O1 Zn1 1.988(2) . ?
O5 S1 1.432(5) . ?
O6 S1 1.451(5) . ?
O4 Zn1 1.951(2) 1_556 ?
Zn1 O4 1.951(2) 1_554 ?
Zn1 N4 2.005(3) 4_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 123.3(3) . . ?
O2 C1 C2 119.0(3) . . ?
O1 C1 C2 117.7(3) . . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 122.1(3) . . ?
C7 C2 C1 118.4(3) . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 C8 121.5(3) . . ?
C7 C6 C8 119.1(3) . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O3 C8 O4 123.6(3) . . ?
O3 C8 C6 120.1(3) . . ?
O4 C8 C6 116.2(3) . . ?
C10 C9 N1 109.4(4) . . ?
C10 C9 H9 125.3 . . ?
N1 C9 H9 125.3 . . ?
C9 C10 N2 106.9(4) . . ?
C9 C10 H10 126.6 . . ?
N2 C10 H10 126.6 . . ?
N1 C11 N2 110.8(3) . . ?
N1 C11 H11 124.6 . . ?
N2 C11 H11 124.6 . . ?
C13 C12 C17 121.4(4) . . ?
C13 C12 N2 120.3(4) . . ?
C17 C12 N2 118.2(4) . . ?
C12 C13 C14 119.2(5) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 S1 120.4(4) . . ?
C16 C15 S1 119.4(4) . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 118.3(5) . . ?
C16 C17 H17 120.9 . . ?
C12 C17 H17 120.9 . . ?
C19 C18 C23 120.9(4) . . ?
C19 C18 S1 119.8(4) . . ?
C23 C18 S1 119.3(4) . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 N3 120.0(4) . . ?
C22 C21 N3 119.9(3) . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.0(5) . . ?
C18 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 N3 107.2(3) . . ?
C25 C24 H24 126.4 . . ?
N3 C24 H24 126.4 . . ?
C24 C25 N4 108.8(3) . . ?
C24 C25 H25 125.6 . . ?
N4 C25 H25 125.6 . . ?
N4 C26 N3 111.7(3) . . ?
N4 C26 H26 124.2 . . ?
N3 C26 H26 124.2 . . ?
C11 N1 C9 106.0(3) . . ?
C11 N1 Zn1 129.7(2) . . ?
C9 N1 Zn1 123.0(3) . . ?
C11 N2 C10 106.9(3) . . ?
C11 N2 C12 124.9(3) . . ?
C10 N2 C12 127.7(3) . . ?
C26 N3 C24 106.1(3) . . ?
C26 N3 C21 125.5(3) . . ?
C24 N3 C21 128.4(3) . . ?
C26 N4 C25 106.2(3) . . ?
C26 N4 Zn1 124.7(2) . 4_465 ?
C25 N4 Zn1 128.6(2) . 4_465 ?
C1 O1 Zn1 109.6(2) . . ?
C8 O4 Zn1 111.0(2) . 1_556 ?
O5 S1 O6 120.0(3) . . ?
O5 S1 C15 107.7(3) . . ?
O6 S1 C15 107.5(3) . . ?
O5 S1 C18 109.3(3) . . ?
O6 S1 C18 107.0(3) . . ?
C15 S1 C18 104.1(2) . . ?
O4 Zn1 O1 101.74(11) 1_554 . ?
O4 Zn1 N4 118.24(12) 1_554 4_766 ?
O1 Zn1 N4 110.72(11) . 4_766 ?
O4 Zn1 N1 102.57(11) 1_554 . ?
O1 Zn1 N1 107.59(11) . . ?
N4 Zn1 N1 114.71(12) 4_766 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -162.5(4) . . . . ?
O1 C1 C2 C3 16.5(5) . . . . ?
O2 C1 C2 C7 17.6(5) . . . . ?
O1 C1 C2 C7 -163.5(3) . . . . ?
C7 C2 C3 C4 -1.6(6) . . . . ?
C1 C2 C3 C4 178.5(4) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 C6 1.7(7) . . . . ?
C4 C5 C6 C7 -2.2(6) . . . . ?
C4 C5 C6 C8 178.2(4) . . . . ?
C5 C6 C7 C2 0.9(5) . . . . ?
C8 C6 C7 C2 -179.6(3) . . . . ?
C3 C2 C7 C6 1.0(5) . . . . ?
C1 C2 C7 C6 -179.0(3) . . . . ?
C5 C6 C8 O3 -177.2(4) . . . . ?
C7 C6 C8 O3 3.3(5) . . . . ?
C5 C6 C8 O4 4.9(5) . . . . ?
C7 C6 C8 O4 -174.6(3) . . . . ?
N1 C9 C10 N2 -0.7(5) . . . . ?
C17 C12 C13 C14 -0.7(7) . . . . ?
N2 C12 C13 C14 176.8(4) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C14 C15 C16 1.2(7) . . . . ?
C13 C14 C15 S1 -176.9(4) . . . . ?
C14 C15 C16 C17 -1.1(7) . . . . ?
S1 C15 C16 C17 177.0(3) . . . . ?
C15 C16 C17 C12 0.1(7) . . . . ?
C13 C12 C17 C16 0.8(6) . . . . ?
N2 C12 C17 C16 -176.7(4) . . . . ?
C23 C18 C19 C20 0.7(8) . . . . ?
S1 C18 C19 C20 -177.5(4) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C19 C20 C21 N3 -178.1(4) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
N3 C21 C22 C23 177.8(4) . . . . ?
C19 C18 C23 C22 -1.0(8) . . . . ?
S1 C18 C23 C22 177.3(4) . . . . ?
C21 C22 C23 C18 0.8(7) . . . . ?
N3 C24 C25 N4 -0.6(4) . . . . ?
N2 C11 N1 C9 -0.3(4) . . . . ?
N2 C11 N1 Zn1 167.1(2) . . . . ?
C10 C9 N1 C11 0.6(5) . . . . ?
C10 C9 N1 Zn1 -167.9(3) . . . . ?
N1 C11 N2 C10 -0.1(4) . . . . ?
N1 C11 N2 C12 -172.9(3) . . . . ?
C9 C10 N2 C11 0.5(5) . . . . ?
C9 C10 N2 C12 173.0(4) . . . . ?
C13 C12 N2 C11 -37.2(6) . . . . ?
C17 C12 N2 C11 140.3(4) . . . . ?
C13 C12 N2 C10 151.5(4) . . . . ?
C17 C12 N2 C10 -31.0(6) . . . . ?
N4 C26 N3 C24 -0.1(4) . . . . ?
N4 C26 N3 C21 -178.8(3) . . . . ?
C25 C24 N3 C26 0.4(4) . . . . ?
C25 C24 N3 C21 179.1(3) . . . . ?
C20 C21 N3 C26 153.5(4) . . . . ?
C22 C21 N3 C26 -24.6(5) . . . . ?
C20 C21 N3 C24 -24.9(6) . . . . ?
C22 C21 N3 C24 157.0(4) . . . . ?
N3 C26 N4 C25 -0.3(4) . . . . ?
N3 C26 N4 Zn1 172.8(2) . . . 4_465 ?
C24 C25 N4 C26 0.6(4) . . . . ?
C24 C25 N4 Zn1 -172.2(3) . . . 4_465 ?
O2 C1 O1 Zn1 -7.4(4) . . . . ?
C2 C1 O1 Zn1 173.7(2) . . . . ?
O3 C8 O4 Zn1 -8.1(5) . . . 1_556 ?
C6 C8 O4 Zn1 169.7(2) . . . 1_556 ?
C14 C15 S1 O5 6.4(5) . . . . ?
C16 C15 S1 O5 -171.8(4) . . . . ?
C14 C15 S1 O6 137.1(4) . . . . ?
C16 C15 S1 O6 -41.1(4) . . . . ?
C14 C15 S1 C18 -109.6(4) . . . . ?
C16 C15 S1 C18 72.3(4) . . . . ?
C19 C18 S1 O5 -30.8(5) . . . . ?
C23 C18 S1 O5 150.9(4) . . . . ?
C19 C18 S1 O6 -162.2(4) . . . . ?
C23 C18 S1 O6 19.5(5) . . . . ?
C19 C18 S1 C15 84.1(5) . . . . ?
C23 C18 S1 C15 -94.2(4) . . . . ?
C1 O1 Zn1 O4 173.8(2) . . . 1_554 ?
C1 O1 Zn1 N4 -59.7(3) . . . 4_766 ?
C1 O1 Zn1 N1 66.4(2) . . . . ?
C11 N1 Zn1 O4 -175.6(3) . . . 1_554 ?
C9 N1 Zn1 O4 -10.1(3) . . . 1_554 ?
C11 N1 Zn1 O1 -68.8(3) . . . . ?
C9 N1 Zn1 O1 96.7(3) . . . . ?
C11 N1 Zn1 N4 54.9(3) . . . 4_766 ?
C9 N1 Zn1 N4 -139.6(3) . . . 4_766 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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 1063465'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C52 H52 N8 O14 S2 Zn2'
_chemical_formula_sum            'C52 H52 N8 O14 S2 Zn2'
_chemical_formula_weight         1207.88

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           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   9.8185(7)
_cell_length_b                   11.7979(8)
_cell_length_c                   12.0667(8)
_cell_angle_alpha                92.1130(10)
_cell_angle_beta                 96.5990(10)
_cell_angle_gamma                103.6810(10)
_cell_volume                     1346.15(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6665
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.818
_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            9985
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         28.35
_reflns_number_total             6665
_reflns_number_gt                5690
_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)+(0.0782P)²+0.4243P] 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         6665
_refine_ls_number_parameters     352
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.091
_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 0.7621(2) -0.3534(2) 0.93631(19) 0.0323(5) Uani 1 1 d . . .
C2 C 0.6115(2) -0.4106(2) 0.95772(19) 0.0317(5) Uani 1 1 d . . .
H2 H 0.5517 -0.3595 0.9297 0.038 Uiso 1 1 calc R . .
C3 C 0.5519(3) -0.5296(2) 0.8955(2) 0.0401(6) Uani 1 1 d . . .
H3A H 0.6105 -0.5821 0.9192 0.048 Uiso 1 1 calc R . .
H3B H 0.5537 -0.5218 0.8159 0.048 Uiso 1 1 calc R . .
C4 C 0.3996(3) -0.5813(3) 0.9180(2) 0.0435(6) Uani 1 1 d . . .
H4A H 0.3394 -0.5329 0.8870 0.052 Uiso 1 1 calc R . .
H4B H 0.3660 -0.6588 0.8805 0.052 Uiso 1 1 calc R . .
C5 C 1.0201(3) -0.1222(2) 0.7055(2) 0.0421(6) Uani 1 1 d . . .
C6 C 1.0401(4) -0.0410(3) 0.6092(3) 0.0556(7) Uani 1 1 d . . .
H6 H 1.1244 0.0216 0.6347 0.067 Uiso 1 1 calc R . .
C7 C 1.0702(3) -0.0969(3) 0.5052(2) 0.0461(6) Uani 1 1 d . . .
H7A H 0.9961 -0.1671 0.4831 0.055 Uiso 1 1 calc R . .
H7B H 1.1587 -0.1200 0.5205 0.055 Uiso 1 1 calc R . .
C8 C 1.0799(4) -0.0170(3) 0.4089(2) 0.0526(7) Uani 1 1 d . . .
H8A H 1.1678 0.0428 0.4233 0.063 Uiso 1 1 calc R . .
H8B H 1.0827 -0.0624 0.3409 0.063 Uiso 1 1 calc R . .
C9 C 1.1655(2) -0.1763(2) 1.01349(19) 0.0321(4) Uani 1 1 d . . .
H9 H 1.0874 -0.1558 1.0376 0.038 Uiso 1 1 calc R . .
C10 C 1.2973(3) -0.2572(2) 0.9219(2) 0.0391(5) Uani 1 1 d . . .
H10 H 1.3252 -0.3044 0.8699 0.047 Uiso 1 1 calc R . .
C11 C 1.3856(3) -0.1805(2) 0.9990(2) 0.0416(6) Uani 1 1 d . . .
H11 H 1.4837 -0.1655 1.0105 0.050 Uiso 1 1 calc R . .
C12 C 1.3497(2) -0.03627(19) 1.14302(18) 0.0306(4) Uani 1 1 d . . .
C13 C 1.2769(2) 0.0498(2) 1.15093(19) 0.0328(5) Uani 1 1 d . . .
H13 H 1.1931 0.0450 1.1044 0.039 Uiso 1 1 calc R . .
C14 C 1.3302(2) 0.1437(2) 1.2291(2) 0.0342(5) Uani 1 1 d . . .
H14 H 1.2821 0.2022 1.2357 0.041 Uiso 1 1 calc R . .
C15 C 1.4552(2) 0.1496(2) 1.29685(19) 0.0337(5) Uani 1 1 d . . .
C16 C 1.5271(3) 0.0620(3) 1.2912(2) 0.0475(7) Uani 1 1 d . . .
H16 H 1.6098 0.0663 1.3389 0.057 Uiso 1 1 calc R . .
C17 C 1.4736(3) -0.0323(2) 1.2131(2) 0.0464(6) Uani 1 1 d . . .
H17 H 1.5202 -0.0920 1.2079 0.056 Uiso 1 1 calc R . .
C18 C 1.4121(2) 0.3140(2) 1.45962(19) 0.0331(5) Uani 1 1 d . . .
C19 C 1.3364(3) 0.3934(2) 1.4228(2) 0.0372(5) Uani 1 1 d . . .
H19 H 1.3481 0.4259 1.3544 0.045 Uiso 1 1 calc R . .
C20 C 1.2426(3) 0.4240(2) 1.4892(2) 0.0361(5) Uani 1 1 d . . .
H20 H 1.1900 0.4766 1.4653 0.043 Uiso 1 1 calc R . .
C21 C 1.2279(2) 0.3759(2) 1.59087(19) 0.0312(4) Uani 1 1 d . . .
C22 C 1.3017(3) 0.2944(2) 1.6270(2) 0.0399(5) Uani 1 1 d . . .
H22 H 1.2885 0.2610 1.6948 0.048 Uiso 1 1 calc R . .
C23 C 1.3953(3) 0.2638(2) 1.5607(2) 0.0406(5) Uani 1 1 d . . .
H23 H 1.4463 0.2099 1.5839 0.049 Uiso 1 1 calc R . .
C24 C 1.1140(2) 0.52011(19) 1.67221(19) 0.0309(4) Uani 1 1 d . . .
H24 H 1.1506 0.5812 1.6293 0.037 Uiso 1 1 calc R . .
C25 C 1.0043(3) 0.4192(2) 1.7937(3) 0.0493(7) Uani 1 1 d . . .
H25 H 0.9492 0.3988 1.8510 0.059 Uiso 1 1 calc R . .
C26 C 1.0664(3) 0.3469(2) 1.7402(3) 0.0488(7) Uani 1 1 d . . .
H26 H 1.0632 0.2692 1.7536 0.059 Uiso 1 1 calc R . .
N1 N 1.1592(2) -0.25535(16) 0.93187(15) 0.0298(4) Uani 1 1 d . . .
N2 N 1.30100(19) -0.12893(16) 1.05742(15) 0.0302(4) Uani 1 1 d . . .
N3 N 1.1357(2) 0.41145(17) 1.66165(16) 0.0330(4) Uani 1 1 d . . .
N4 N 1.0342(2) 0.52793(17) 1.75132(17) 0.0332(4) Uani 1 1 d . . .
O1 O 0.8337(2) -0.26677(17) 0.99374(18) 0.0488(5) Uani 1 1 d . . .
O2 O 0.80564(19) -0.39669(19) 0.85272(16) 0.0485(5) Uani 1 1 d . . .
O3 O 0.9939(3) -0.23165(18) 0.68572(17) 0.0565(5) Uani 1 1 d . . .
O4 O 1.0316(3) -0.07529(19) 0.80048(17) 0.0568(5) Uani 1 1 d . . .
O5 O 1.5692(2) 0.37179(17) 1.30162(17) 0.0472(5) Uani 1 1 d . . .
O6 O 1.6532(2) 0.2589(2) 1.45288(18) 0.0531(5) Uani 1 1 d . . .
OW1 O 0.7440(3) -0.1233(2) 1.1404(2) 0.0750(8) Uani 1 1 d D . .
HW1A H 0.8188 -0.0661 1.1580 0.112 Uiso 1 1 d RD . .
HW1B H 0.7840 -0.1678 1.0986 0.112 Uiso 1 1 d RD . .
S1 S 1.53857(6) 0.28098(6) 1.37857(5) 0.03658(15) Uani 1 1 d . . .
Zn1 Zn 0.99144(2) -0.32317(2) 0.816875(19) 0.02708(9) 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 1.231(3) . ?
C1 O2 1.275(3) . ?
C1 C2 1.528(3) . ?
C2 C3 1.520(3) . ?
C2 C4 1.521(3) 2_647 ?
C2 H2 0.9800 . ?
C3 C4 1.535(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C2 1.521(3) 2_647 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O4 1.235(3) . ?
C5 O3 1.263(4) . ?
C5 C6 1.534(4) . ?
C6 C7 1.487(4) . ?
C6 C8 1.497(4) 2_756 ?
C6 H6 0.9800 . ?
C7 C8 1.520(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C6 1.497(4) 2_756 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.317(3) . ?
C9 N2 1.352(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.348(3) . ?
C10 N1 1.380(3) . ?
C10 H10 0.9300 . ?
C11 N2 1.378(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(3) . ?
C12 C17 1.389(3) . ?
C12 N2 1.431(3) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(3) . ?
C15 S1 1.774(2) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.383(4) . ?
C18 C23 1.386(4) . ?
C18 S1 1.769(2) . ?
C19 C20 1.388(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(4) . ?
C21 N3 1.434(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N4 1.317(3) . ?
C24 N3 1.352(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.346(4) . ?
C25 N4 1.378(3) . ?
C25 H25 0.9300 . ?
C26 N3 1.378(3) . ?
C26 H26 0.9300 . ?
N1 Zn1 2.0119(19) . ?
N4 Zn1 2.0521(19) 1_566 ?
O2 Zn1 1.9308(17) . ?
O3 Zn1 1.9477(19) . ?
O5 S1 1.444(2) . ?
O6 S1 1.436(2) . ?
OW1 HW1A 0.8709 . ?
OW1 HW1B 0.8990 . ?
Zn1 N4 2.0521(19) 1_544 ?

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 122.4(2) . . ?
O1 C1 C2 121.3(2) . . ?
O2 C1 C2 116.3(2) . . ?
C3 C2 C4 110.55(19) . 2_647 ?
C3 C2 C1 113.28(18) . . ?
C4 C2 C1 111.7(2) 2_647 . ?
C3 C2 H2 107.0 . . ?
C4 C2 H2 107.0 2_647 . ?
C1 C2 H2 107.0 . . ?
C2 C3 C4 110.94(19) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C2 C4 C3 112.0(2) 2_647 . ?
C2 C4 H4A 109.2 2_647 . ?
C3 C4 H4A 109.2 . . ?
C2 C4 H4B 109.2 2_647 . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
O4 C5 O3 123.1(2) . . ?
O4 C5 C6 116.9(3) . . ?
O3 C5 C6 119.9(3) . . ?
C7 C6 C8 113.7(3) . 2_756 ?
C7 C6 C5 114.1(3) . . ?
C8 C6 C5 110.3(2) 2_756 . ?
C7 C6 H6 106.0 . . ?
C8 C6 H6 106.0 2_756 . ?
C5 C6 H6 106.0 . . ?
C6 C7 C8 112.9(2) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C6 C8 C7 113.7(2) 2_756 . ?
C6 C8 H8A 108.8 2_756 . ?
C7 C8 H8A 108.8 . . ?
C6 C8 H8B 108.8 2_756 . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 N2 110.75(19) . . ?
N1 C9 H9 124.6 . . ?
N2 C9 H9 124.6 . . ?
C11 C10 N1 109.8(2) . . ?
C11 C10 H10 125.1 . . ?
N1 C10 H10 125.1 . . ?
C10 C11 N2 106.0(2) . . ?
C10 C11 H11 127.0 . . ?
N2 C11 H11 127.0 . . ?
C13 C12 C17 121.5(2) . . ?
C13 C12 N2 119.6(2) . . ?
C17 C12 N2 118.9(2) . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.6(2) . . ?
C14 C15 S1 119.08(18) . . ?
C16 C15 S1 118.71(19) . . ?
C15 C16 C17 119.0(2) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C12 C17 C16 119.2(2) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C23 121.4(2) . . ?
C19 C18 S1 119.11(19) . . ?
C23 C18 S1 119.46(19) . . ?
C18 C19 C20 119.1(2) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.5(2) . . ?
C20 C21 N3 119.5(2) . . ?
C22 C21 N3 119.1(2) . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C18 119.5(2) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
N4 C24 N3 111.0(2) . . ?
N4 C24 H24 124.5 . . ?
N3 C24 H24 124.5 . . ?
C26 C25 N4 110.1(2) . . ?
C26 C25 H25 124.9 . . ?
N4 C25 H25 124.9 . . ?
C25 C26 N3 106.0(2) . . ?
C25 C26 H26 127.0 . . ?
N3 C26 H26 127.0 . . ?
C9 N1 C10 106.01(19) . . ?
C9 N1 Zn1 126.25(16) . . ?
C10 N1 Zn1 125.49(15) . . ?
C9 N2 C11 107.39(19) . . ?
C9 N2 C12 126.77(19) . . ?
C11 N2 C12 125.7(2) . . ?
C24 N3 C26 107.18(19) . . ?
C24 N3 C21 125.6(2) . . ?
C26 N3 C21 126.9(2) . . ?
C24 N4 C25 105.7(2) . . ?
C24 N4 Zn1 127.21(16) . 1_566 ?
C25 N4 Zn1 126.32(16) . 1_566 ?
C1 O2 Zn1 118.20(16) . . ?
C5 O3 Zn1 115.54(18) . . ?
HW1A OW1 HW1B 97.0 . . ?
O6 S1 O5 118.66(13) . . ?
O6 S1 C18 108.44(12) . . ?
O5 S1 C18 107.51(12) . . ?
O6 S1 C15 107.98(12) . . ?
O5 S1 C15 106.82(12) . . ?
C18 S1 C15 106.87(11) . . ?
O2 Zn1 O3 115.10(10) . . ?
O2 Zn1 N1 124.04(8) . . ?
O3 Zn1 N1 111.41(9) . . ?
O2 Zn1 N4 96.38(8) . 1_544 ?
O3 Zn1 N4 100.44(9) . 1_544 ?
N1 Zn1 N4 104.17(8) . 1_544 ?

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 -168.0(2) . . . . ?
O2 C1 C2 C3 15.6(3) . . . . ?
O1 C1 C2 C4 -42.3(3) . . . 2_647 ?
O2 C1 C2 C4 141.2(2) . . . 2_647 ?
C4 C2 C3 C4 55.1(3) 2_647 . . . ?
C1 C2 C3 C4 -178.7(2) . . . . ?
C2 C3 C4 C2 -55.9(3) . . . 2_647 ?
O4 C5 C6 C7 161.7(3) . . . . ?
O3 C5 C6 C7 -17.9(4) . . . . ?
O4 C5 C6 C8 -68.9(4) . . . 2_756 ?
O3 C5 C6 C8 111.5(3) . . . 2_756 ?
C8 C6 C7 C8 48.5(4) 2_756 . . . ?
C5 C6 C7 C8 176.2(3) . . . . ?
C6 C7 C8 C6 -48.5(5) . . . 2_756 ?
N1 C10 C11 N2 -0.6(3) . . . . ?
C17 C12 C13 C14 1.4(4) . . . . ?
N2 C12 C13 C14 -175.6(2) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -2.0(4) . . . . ?
C13 C14 C15 S1 168.95(19) . . . . ?
C14 C15 C16 C17 1.8(5) . . . . ?
S1 C15 C16 C17 -169.2(2) . . . . ?
C13 C12 C17 C16 -1.5(4) . . . . ?
N2 C12 C17 C16 175.4(3) . . . . ?
C15 C16 C17 C12 0.0(5) . . . . ?
C23 C18 C19 C20 0.6(4) . . . . ?
S1 C18 C19 C20 -176.64(19) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C22 -2.0(4) . . . . ?
C19 C20 C21 N3 177.2(2) . . . . ?
C20 C21 C22 C23 2.0(4) . . . . ?
N3 C21 C22 C23 -177.3(2) . . . . ?
C21 C22 C23 C18 -0.6(4) . . . . ?
C19 C18 C23 C22 -0.7(4) . . . . ?
S1 C18 C23 C22 176.6(2) . . . . ?
N4 C25 C26 N3 -0.6(4) . . . . ?
N2 C9 N1 C10 -1.0(3) . . . . ?
N2 C9 N1 Zn1 -164.63(15) . . . . ?
C11 C10 N1 C9 1.0(3) . . . . ?
C11 C10 N1 Zn1 164.78(19) . . . . ?
N1 C9 N2 C11 0.7(3) . . . . ?
N1 C9 N2 C12 176.4(2) . . . . ?
C10 C11 N2 C9 0.0(3) . . . . ?
C10 C11 N2 C12 -175.8(2) . . . . ?
C13 C12 N2 C9 -32.0(3) . . . . ?
C17 C12 N2 C9 151.0(3) . . . . ?
C13 C12 N2 C11 143.0(3) . . . . ?
C17 C12 N2 C11 -34.0(4) . . . . ?
N4 C24 N3 C26 -0.7(3) . . . . ?
N4 C24 N3 C21 -174.0(2) . . . . ?
C25 C26 N3 C24 0.8(3) . . . . ?
C25 C26 N3 C21 173.9(2) . . . . ?
C20 C21 N3 C24 -34.9(3) . . . . ?
C22 C21 N3 C24 144.4(2) . . . . ?
C20 C21 N3 C26 153.2(3) . . . . ?
C22 C21 N3 C26 -27.5(4) . . . . ?
N3 C24 N4 C25 0.4(3) . . . . ?
N3 C24 N4 Zn1 170.77(16) . . . 1_566 ?
C26 C25 N4 C24 0.2(4) . . . . ?
C26 C25 N4 Zn1 -170.3(2) . . . 1_566 ?
O1 C1 O2 Zn1 0.5(4) . . . . ?
C2 C1 O2 Zn1 176.90(16) . . . . ?
O4 C5 O3 Zn1 -6.0(4) . . . . ?
C6 C5 O3 Zn1 173.6(2) . . . . ?
C19 C18 S1 O6 146.3(2) . . . . ?
C23 C18 S1 O6 -31.0(2) . . . . ?
C19 C18 S1 O5 16.9(2) . . . . ?
C23 C18 S1 O5 -160.4(2) . . . . ?
C19 C18 S1 C15 -97.5(2) . . . . ?
C23 C18 S1 C15 85.2(2) . . . . ?
C14 C15 S1 O6 171.5(2) . . . . ?
C16 C15 S1 O6 -17.3(3) . . . . ?
C14 C15 S1 O5 -59.8(2) . . . . ?
C16 C15 S1 O5 111.4(2) . . . . ?
C14 C15 S1 C18 55.1(2) . . . . ?
C16 C15 S1 C18 -133.8(2) . . . . ?
C1 O2 Zn1 O3 -105.9(2) . . . . ?
C1 O2 Zn1 N1 37.5(2) . . . . ?
C1 O2 Zn1 N4 149.4(2) . . . 1_544 ?
C5 O3 Zn1 O2 101.7(2) . . . . ?
C5 O3 Zn1 N1 -46.2(3) . . . . ?
C5 O3 Zn1 N4 -156.1(2) . . . 1_544 ?
C9 N1 Zn1 O2 -54.8(2) . . . . ?
C10 N1 Zn1 O2 144.7(2) . . . . ?
C9 N1 Zn1 O3 89.8(2) . . . . ?
C10 N1 Zn1 O3 -70.7(2) . . . . ?
C9 N1 Zn1 N4 -162.75(19) . . . 1_544 ?
C10 N1 Zn1 N4 36.7(2) . . . 1_544 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.143
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1063466'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C68 H48 N8 O12 S2 Zn2'
_chemical_formula_sum            'C68 H48 N8 O12 S2 Zn2'
_chemical_formula_weight         1364.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   9.796(2)
_cell_length_b                   12.414(3)
_cell_length_c                   12.664(3)
_cell_angle_alpha                87.546(4)
_cell_angle_beta                 89.132(4)
_cell_angle_gamma                84.732(4)
_cell_volume                     1532.0(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7687
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  0.850
_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            11595
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         28.46
_reflns_number_total             7687
_reflns_number_gt                5568
_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)+(0.0730P)²+0.1781P] 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         7687
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.1268(3) 0.9465(2) 0.3066(2) 0.0421(6) Uani 1 1 d . . .
C2 C 0.1077(3) 0.8355(2) 0.3528(2) 0.0457(7) Uani 1 1 d . . .
C3 C 0.0766(4) 0.8225(3) 0.4596(3) 0.0609(9) Uani 1 1 d . . .
H3 H 0.0694 0.8820 0.5022 0.073 Uiso 1 1 calc R . .
C4 C 0.0568(4) 0.7220(4) 0.5017(4) 0.0825(14) Uani 1 1 d . . .
H4 H 0.0377 0.7141 0.5737 0.099 Uiso 1 1 calc R . .
C5 C 0.0640(5) 0.6314(4) 0.4412(5) 0.0986(18) Uani 1 1 d . . .
C6 C 0.0963(5) 0.6454(3) 0.3343(5) 0.1011(17) Uani 1 1 d . . .
H6 H 0.1029 0.5861 0.2914 0.121 Uiso 1 1 calc R . .
C7 C 0.1184(4) 0.7463(3) 0.2917(3) 0.0716(11) Uani 1 1 d . . .
H7 H 0.1410 0.7542 0.2204 0.086 Uiso 1 1 calc R . .
C8' C 0.0249(13) 0.5426(13) 0.5255(18) 0.061(6) Uani 0.38(3) 1 d P . 1
C8 C 0.0300(10) 0.5135(9) 0.4566(15) 0.085(5) Uani 0.62(3) 1 d P . 2
C9 C 0.2748(3) 1.0515(2) -0.0437(2) 0.0408(6) Uani 1 1 d . . .
C10 C 0.3199(3) 1.0376(2) -0.15633(19) 0.0380(6) Uani 1 1 d . . .
C11 C 0.2286(3) 1.0053(3) -0.2288(2) 0.0508(8) Uani 1 1 d . . .
H11 H 0.1399 0.9930 -0.2075 0.061 Uiso 1 1 calc R . .
C12 C 0.2691(3) 0.9913(3) -0.3325(2) 0.0513(8) Uani 1 1 d . . .
H12 H 0.2073 0.9689 -0.3802 0.062 Uiso 1 1 calc R . .
C13 C 0.4010(3) 1.0103(2) -0.3672(2) 0.0393(6) Uani 1 1 d . . .
C14 C 0.4902(3) 1.0458(2) -0.2944(2) 0.0379(6) Uani 1 1 d . . .
H14 H 0.5776 1.0614 -0.3162 0.045 Uiso 1 1 calc R . .
C15 C 0.4508(3) 1.0580(2) -0.1905(2) 0.0368(6) Uani 1 1 d . . .
H15 H 0.5125 1.0801 -0.1426 0.044 Uiso 1 1 calc R . .
C16 C 0.4397(3) 0.9930(2) -0.4775(2) 0.0426(7) Uani 1 1 d . . .
H16 H 0.3730 0.9697 -0.5205 0.051 Uiso 1 1 calc R . .
C17 C 0.2952(3) 1.1891(2) 0.3454(2) 0.0402(6) Uani 1 1 d . . .
H17 H 0.2225 1.1636 0.3841 0.048 Uiso 1 1 calc R . .
C18 C 0.4353(3) 1.2219(3) 0.2194(2) 0.0518(8) Uani 1 1 d . . .
H18 H 0.4768 1.2232 0.1529 0.062 Uiso 1 1 calc R . .
C19 C 0.4797(4) 1.2688(3) 0.3038(2) 0.0558(9) Uani 1 1 d . . .
H19 H 0.5565 1.3073 0.3071 0.067 Uiso 1 1 calc R . .
C20 C 0.3908(3) 1.2851(2) 0.4903(2) 0.0416(6) Uani 1 1 d . . .
C21 C 0.2901(3) 1.2622(3) 0.5606(2) 0.0522(8) Uani 1 1 d . . .
H21 H 0.2224 1.2195 0.5409 0.063 Uiso 1 1 calc R . .
C22 C 0.2871(3) 1.3017(3) 0.6611(2) 0.0503(8) Uani 1 1 d . . .
H22 H 0.2185 1.2846 0.7088 0.060 Uiso 1 1 calc R . .
C23 C 0.3845(3) 1.3654(3) 0.6900(2) 0.0437(7) Uani 1 1 d . . .
C24 C 0.4914(5) 1.3821(5) 0.6229(3) 0.0964(18) Uani 1 1 d . . .
H24 H 0.5618 1.4213 0.6444 0.116 Uiso 1 1 calc R . .
C25 C 0.4953(5) 1.3410(5) 0.5229(3) 0.0995(19) Uani 1 1 d . . .
H25 H 0.5692 1.3514 0.4778 0.119 Uiso 1 1 calc R . .
C26 C 0.5205(3) 1.3926(2) 0.8801(2) 0.0385(6) Uani 1 1 d . . .
C27 C 0.5406(3) 1.2922(2) 0.9297(2) 0.0432(7) Uani 1 1 d . . .
H27 H 0.4736 1.2440 0.9269 0.052 Uiso 1 1 calc R . .
C28 C 0.6598(3) 1.2628(2) 0.9833(2) 0.0434(7) Uani 1 1 d . . .
H28 H 0.6743 1.1946 1.0168 0.052 Uiso 1 1 calc R . .
C29 C 0.7582(3) 1.3356(2) 0.9873(2) 0.0363(6) Uani 1 1 d . . .
C30 C 0.7381(3) 1.4367(2) 0.9385(2) 0.0446(7) Uani 1 1 d . . .
H30 H 0.8047 1.4851 0.9422 0.054 Uiso 1 1 calc R . .
C31 C 0.6192(3) 1.4659(2) 0.8843(2) 0.0443(7) Uani 1 1 d . . .
H31 H 0.6049 1.5340 0.8506 0.053 Uiso 1 1 calc R . .
C32 C 0.9502(3) 1.2083(2) 1.0550(2) 0.0399(6) Uani 1 1 d . . .
H32 H 0.9262 1.1474 1.0219 0.048 Uiso 1 1 calc R . .
C33 C 0.9475(3) 1.3755(3) 1.1050(3) 0.0522(8) Uani 1 1 d . . .
H33 H 0.9242 1.4490 1.1134 0.063 Uiso 1 1 calc R . .
C34 C 1.0535(3) 1.3143(3) 1.1483(3) 0.0519(8) Uani 1 1 d . . .
H34 H 1.1166 1.3391 1.1935 0.062 Uiso 1 1 calc R . .
N1 N 0.3195(2) 1.17161(19) 0.24530(17) 0.0396(5) Uani 1 1 d . . .
N2 N 0.3894(2) 1.2487(2) 0.38523(17) 0.0408(5) Uani 1 1 d . . .
N3 N 0.8804(2) 1.30723(18) 1.04593(18) 0.0395(5) Uani 1 1 d . . .
N4 N 1.0562(2) 1.20978(18) 1.11662(18) 0.0403(5) Uani 1 1 d . . .
O1 O 0.1757(2) 0.94893(17) 0.21245(16) 0.0513(5) Uani 1 1 d . . .
O2 O 0.0950(3) 1.02577(19) 0.3582(2) 0.0666(7) Uani 1 1 d . . .
O3 O 0.3476(2) 1.09841(18) 0.01810(15) 0.0486(5) Uani 1 1 d . . .
O4 O 0.1649(3) 1.01755(19) -0.01268(17) 0.0609(7) Uani 1 1 d . . .
O5 O 0.2549(2) 1.38628(19) 0.87004(17) 0.0517(5) Uani 1 1 d . . .
O6 O 0.3594(2) 1.54443(17) 0.78958(18) 0.0560(6) Uani 1 1 d . . .
S1 S 0.36662(8) 1.42984(6) 0.81205(6) 0.04301(18) Uani 1 1 d . . .
Zn1 Zn 0.20636(3) 1.08819(2) 0.14457(2) 0.03497(11) 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 O2 1.219(4) . ?
C1 O1 1.278(3) . ?
C1 C2 1.500(4) . ?
C2 C7 1.373(5) . ?
C2 C3 1.387(4) . ?
C3 C4 1.366(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(7) . ?
C5 C8 1.534(12) . ?
C5 C8' 1.570(15) . ?
C6 C7 1.378(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8' C8' 1.39(4) 2_566 ?
C8 C8 1.28(3) 2_566 ?
C9 O4 1.244(4) . ?
C9 O3 1.262(4) . ?
C9 C10 1.499(4) . ?
C9 Zn1 2.516(3) . ?
C10 C11 1.388(4) . ?
C10 C15 1.389(4) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(4) . ?
C13 C16 1.461(4) . ?
C14 C15 1.376(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C16 1.327(6) 2_674 ?
C16 H16 0.9300 . ?
C17 N1 1.310(3) . ?
C17 N2 1.351(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.336(4) . ?
C18 N1 1.374(4) . ?
C18 H18 0.9300 . ?
C19 N2 1.378(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.360(4) . ?
C20 C25 1.367(5) . ?
C20 N2 1.424(3) . ?
C21 C22 1.381(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.358(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(5) . ?
C23 S1 1.770(3) . ?
C24 C25 1.385(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.370(4) . ?
C26 C31 1.390(4) . ?
C26 S1 1.763(3) . ?
C27 C28 1.373(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(4) . ?
C29 N3 1.427(3) . ?
C30 C31 1.372(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 N4 1.310(4) . ?
C32 N3 1.350(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.339(4) . ?
C33 N3 1.372(4) . ?
C33 H33 0.9300 . ?
C34 N4 1.372(4) . ?
C34 H34 0.9300 . ?
N1 Zn1 2.072(2) . ?
N4 Zn1 2.032(2) 1_656 ?
O1 Zn1 1.944(2) . ?
O3 Zn1 2.108(2) . ?
O4 Zn1 2.267(2) . ?
O5 S1 1.442(2) . ?
O6 S1 1.434(2) . ?
Zn1 N4 2.032(2) 1_454 ?

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 125.0(3) . . ?
O2 C1 C2 119.9(3) . . ?
O1 C1 C2 115.1(3) . . ?
C7 C2 C3 119.0(3) . . ?
C7 C2 C1 121.6(3) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 122.4(4) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 117.4(4) . . ?
C4 C5 C8 136.5(9) . . ?
C6 C5 C8 105.7(9) . . ?
C4 C5 C8' 101.1(10) . . ?
C6 C5 C8' 141.5(10) . . ?
C8 C5 C8' 35.9(5) . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 C7 C6 121.1(4) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C8' C8' C5 109(2) 2_566 . ?
C8 C8 C5 118(2) 2_566 . ?
O4 C9 O3 120.8(3) . . ?
O4 C9 C10 119.4(3) . . ?
O3 C9 C10 119.8(3) . . ?
O4 C9 Zn1 64.07(15) . . ?
O3 C9 Zn1 56.77(14) . . ?
C10 C9 Zn1 175.7(2) . . ?
C11 C10 C15 119.0(2) . . ?
C11 C10 C9 119.5(3) . . ?
C15 C10 C9 121.5(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 C16 122.8(3) . . ?
C12 C13 C16 119.2(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C16 C16 C13 126.5(4) 2_674 . ?
C16 C16 H16 116.7 2_674 . ?
C13 C16 H16 116.7 . . ?
N1 C17 N2 111.3(3) . . ?
N1 C17 H17 124.3 . . ?
N2 C17 H17 124.3 . . ?
C19 C18 N1 110.1(3) . . ?
C19 C18 H18 125.0 . . ?
N1 C18 H18 125.0 . . ?
C18 C19 N2 106.5(3) . . ?
C18 C19 H19 126.8 . . ?
N2 C19 H19 126.8 . . ?
C21 C20 C25 119.0(3) . . ?
C21 C20 N2 120.5(3) . . ?
C25 C20 N2 120.5(3) . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 S1 119.3(2) . . ?
C24 C23 S1 121.1(2) . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.1(3) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C31 120.8(3) . . ?
C27 C26 S1 119.5(2) . . ?
C31 C26 S1 119.7(2) . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 N3 119.2(2) . . ?
C28 C29 N3 119.8(2) . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 119.3(3) . . ?
C30 C31 H31 120.4 . . ?
C26 C31 H31 120.4 . . ?
N4 C32 N3 110.9(2) . . ?
N4 C32 H32 124.6 . . ?
N3 C32 H32 124.6 . . ?
C34 C33 N3 105.6(3) . . ?
C34 C33 H33 127.2 . . ?
N3 C33 H33 127.2 . . ?
C33 C34 N4 110.6(3) . . ?
C33 C34 H34 124.7 . . ?
N4 C34 H34 124.7 . . ?
C17 N1 C18 105.7(2) . . ?
C17 N1 Zn1 127.8(2) . . ?
C18 N1 Zn1 126.53(19) . . ?
C17 N2 C19 106.5(2) . . ?
C17 N2 C20 125.9(2) . . ?
C19 N2 C20 127.6(2) . . ?
C32 N3 C33 107.4(2) . . ?
C32 N3 C29 126.5(2) . . ?
C33 N3 C29 126.1(2) . . ?
C32 N4 C34 105.6(2) . . ?
C32 N4 Zn1 127.15(19) . 1_656 ?
C34 N4 Zn1 126.9(2) . 1_656 ?
C1 O1 Zn1 118.80(19) . . ?
C9 O3 Zn1 93.18(17) . . ?
C9 O4 Zn1 86.36(18) . . ?
O6 S1 O5 118.45(14) . . ?
O6 S1 C26 107.46(13) . . ?
O5 S1 C26 108.98(14) . . ?
O6 S1 C23 107.58(15) . . ?
O5 S1 C23 107.89(14) . . ?
C26 S1 C23 105.78(14) . . ?
O1 Zn1 N4 124.13(10) . 1_454 ?
O1 Zn1 N1 108.51(9) . . ?
N4 Zn1 N1 96.44(9) 1_454 . ?
O1 Zn1 O3 120.60(9) . . ?
N4 Zn1 O3 105.98(9) 1_454 . ?
N1 Zn1 O3 93.92(9) . . ?
O1 Zn1 O4 88.26(9) . . ?
N4 Zn1 O4 90.35(10) 1_454 . ?
N1 Zn1 O4 153.50(9) . . ?
O3 Zn1 O4 59.61(8) . . ?
O1 Zn1 C9 106.35(9) . . ?
N4 Zn1 C9 98.70(9) 1_454 . ?
N1 Zn1 C9 123.94(10) . . ?
O3 Zn1 C9 30.05(9) . . ?
O4 Zn1 C9 29.57(9) . . ?

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 C7 168.1(4) . . . . ?
O1 C1 C2 C7 -11.2(5) . . . . ?
O2 C1 C2 C3 -11.1(5) . . . . ?
O1 C1 C2 C3 169.6(3) . . . . ?
C7 C2 C3 C4 -0.3(6) . . . . ?
C1 C2 C3 C4 178.9(3) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C3 C4 C5 C8 -169.9(7) . . . . ?
C3 C4 C5 C8' -176.6(6) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C8 C5 C6 C7 173.4(5) . . . . ?
C8' C5 C6 C7 176.6(9) . . . . ?
C3 C2 C7 C6 1.3(6) . . . . ?
C1 C2 C7 C6 -177.9(4) . . . . ?
C5 C6 C7 C2 -0.8(7) . . . . ?
C4 C5 C8' C8' 157.1(13) . . . 2_566 ?
C6 C5 C8' C8' -20.4(19) . . . 2_566 ?
C8 C5 C8' C8' -15.1(9) . . . 2_566 ?
C4 C5 C8 C8 6.2(18) . . . 2_566 ?
C6 C5 C8 C8 -166.0(13) . . . 2_566 ?
C8' C5 C8 C8 17.4(11) . . . 2_566 ?
O4 C9 C10 C11 11.5(4) . . . . ?
O3 C9 C10 C11 -167.7(3) . . . . ?
Zn1 C9 C10 C11 -132(3) . . . . ?
O4 C9 C10 C15 -169.5(3) . . . . ?
O3 C9 C10 C15 11.3(4) . . . . ?
Zn1 C9 C10 C15 47(3) . . . . ?
C15 C10 C11 C12 1.5(5) . . . . ?
C9 C10 C11 C12 -179.5(3) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C11 C12 C13 C16 179.2(3) . . . . ?
C12 C13 C14 C15 2.3(4) . . . . ?
C16 C13 C14 C15 -178.1(3) . . . . ?
C13 C14 C15 C10 -1.5(4) . . . . ?
C11 C10 C15 C14 -0.4(4) . . . . ?
C9 C10 C15 C14 -179.4(2) . . . . ?
C14 C13 C16 C16 0.5(6) . . . 2_674 ?
C12 C13 C16 C16 -179.9(4) . . . 2_674 ?
N1 C18 C19 N2 -0.6(4) . . . . ?
C25 C20 C21 C22 4.9(6) . . . . ?
N2 C20 C21 C22 -176.8(3) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C21 C22 C23 C24 -5.7(6) . . . . ?
C21 C22 C23 S1 171.6(3) . . . . ?
C22 C23 C24 C25 4.6(8) . . . . ?
S1 C23 C24 C25 -172.7(4) . . . . ?
C21 C20 C25 C24 -5.9(7) . . . . ?
N2 C20 C25 C24 175.7(4) . . . . ?
C23 C24 C25 C20 1.2(9) . . . . ?
C31 C26 C27 C28 -0.5(4) . . . . ?
S1 C26 C27 C28 -179.6(2) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C27 C28 C29 N3 177.8(3) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
N3 C29 C30 C31 -178.2(3) . . . . ?
C29 C30 C31 C26 0.4(5) . . . . ?
C27 C26 C31 C30 0.2(4) . . . . ?
S1 C26 C31 C30 179.3(2) . . . . ?
N3 C33 C34 N4 1.0(4) . . . . ?
N2 C17 N1 C18 0.3(3) . . . . ?
N2 C17 N1 Zn1 -178.65(19) . . . . ?
C19 C18 N1 C17 0.2(4) . . . . ?
C19 C18 N1 Zn1 179.2(2) . . . . ?
N1 C17 N2 C19 -0.7(3) . . . . ?
N1 C17 N2 C20 177.9(3) . . . . ?
C18 C19 N2 C17 0.7(4) . . . . ?
C18 C19 N2 C20 -177.8(3) . . . . ?
C21 C20 N2 C17 -1.3(5) . . . . ?
C25 C20 N2 C17 177.0(4) . . . . ?
C21 C20 N2 C19 177.0(3) . . . . ?
C25 C20 N2 C19 -4.7(6) . . . . ?
N4 C32 N3 C33 0.5(3) . . . . ?
N4 C32 N3 C29 -178.5(2) . . . . ?
C34 C33 N3 C32 -0.9(4) . . . . ?
C34 C33 N3 C29 178.2(3) . . . . ?
C30 C29 N3 C32 -145.7(3) . . . . ?
C28 C29 N3 C32 36.6(4) . . . . ?
C30 C29 N3 C33 35.4(4) . . . . ?
C28 C29 N3 C33 -142.3(3) . . . . ?
N3 C32 N4 C34 0.1(3) . . . . ?
N3 C32 N4 Zn1 -172.92(19) . . . 1_656 ?
C33 C34 N4 C32 -0.7(4) . . . . ?
C33 C34 N4 Zn1 172.4(2) . . . 1_656 ?
O2 C1 O1 Zn1 1.2(4) . . . . ?
C2 C1 O1 Zn1 -179.54(19) . . . . ?
O4 C9 O3 Zn1 -2.1(3) . . . . ?
C10 C9 O3 Zn1 177.0(2) . . . . ?
O3 C9 O4 Zn1 2.0(3) . . . . ?
C10 C9 O4 Zn1 -177.2(2) . . . . ?
C27 C26 S1 O6 167.0(2) . . . . ?
C31 C26 S1 O6 -12.1(3) . . . . ?
C27 C26 S1 O5 37.5(3) . . . . ?
C31 C26 S1 O5 -141.6(2) . . . . ?
C27 C26 S1 C23 -78.3(3) . . . . ?
C31 C26 S1 C23 102.6(3) . . . . ?
C22 C23 S1 O6 -119.3(3) . . . . ?
C24 C23 S1 O6 58.0(4) . . . . ?
C22 C23 S1 O5 9.5(3) . . . . ?
C24 C23 S1 O5 -173.2(4) . . . . ?
C22 C23 S1 C26 126.0(3) . . . . ?
C24 C23 S1 C26 -56.6(4) . . . . ?
C1 O1 Zn1 N4 -60.4(2) . . . 1_454 ?
C1 O1 Zn1 N1 51.3(2) . . . . ?
C1 O1 Zn1 O3 157.7(2) . . . . ?
C1 O1 Zn1 O4 -149.7(2) . . . . ?
C1 O1 Zn1 C9 -173.3(2) . . . . ?
C17 N1 Zn1 O1 -50.3(3) . . . . ?
C18 N1 Zn1 O1 130.9(3) . . . . ?
C17 N1 Zn1 N4 79.0(3) . . . 1_454 ?
C18 N1 Zn1 N4 -99.8(3) . . . 1_454 ?
C17 N1 Zn1 O3 -174.5(2) . . . . ?
C18 N1 Zn1 O3 6.8(3) . . . . ?
C17 N1 Zn1 O4 -177.2(2) . . . . ?
C18 N1 Zn1 O4 4.1(4) . . . . ?
C17 N1 Zn1 C9 -176.0(2) . . . . ?
C18 N1 Zn1 C9 5.2(3) . . . . ?
C9 O3 Zn1 O1 68.34(19) . . . . ?
C9 O3 Zn1 N4 -79.59(18) . . . 1_454 ?
C9 O3 Zn1 N1 -177.44(17) . . . . ?
C9 O3 Zn1 O4 1.17(16) . . . . ?
C9 O4 Zn1 O1 -128.65(19) . . . . ?
C9 O4 Zn1 N4 107.21(19) . . . 1_454 ?
C9 O4 Zn1 N1 1.9(3) . . . . ?
C9 O4 Zn1 O3 -1.18(17) . . . . ?
O4 C9 Zn1 O1 54.4(2) . . . . ?
O3 C9 Zn1 O1 -123.52(17) . . . . ?
C10 C9 Zn1 O1 -161(3) . . . . ?
O4 C9 Zn1 N4 -75.09(19) . . . 1_454 ?
O3 C9 Zn1 N4 106.95(18) . . . 1_454 ?
C10 C9 Zn1 N4 69(3) . . . 1_454 ?
O4 C9 Zn1 N1 -178.96(17) . . . . ?
O3 C9 Zn1 N1 3.1(2) . . . . ?
C10 C9 Zn1 N1 -35(3) . . . . ?
O4 C9 Zn1 O3 178.0(3) . . . . ?
C10 C9 Zn1 O3 -38(3) . . . . ?
O3 C9 Zn1 O4 -178.0(3) . . . . ?
C10 C9 Zn1 O4 144(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.46
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.111
####################################################################### 
# 
# 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 1063467'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C32 H24 N4 O8 S Zn'
_chemical_formula_sum            'C32 H24 N4 O8 S Zn'
_chemical_formula_weight         689.98

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'
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   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                   24.0679(11)
_cell_length_b                   17.2213(7)
_cell_length_c                   14.2795(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8540(10)
_cell_angle_gamma                90.00
_cell_volume                     5917.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7372
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.860
_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            21841
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         28.34
_reflns_number_total             7372
_reflns_number_gt                5220
_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)+(0.0840P)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         7372
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.22218(12) 0.21223(15) 0.2461(2) 0.0343(6) Uani 1 1 d . . .
C2 C 0.17723(11) 0.25072(16) 0.3025(2) 0.0328(6) Uani 1 1 d . . .
C3 C 0.18010(12) 0.25597(16) 0.3996(2) 0.0341(6) Uani 1 1 d . . .
H3 H 0.2114 0.2373 0.4313 0.041 Uiso 1 1 calc R . .
C4 C 0.13761(12) 0.28821(16) 0.4496(2) 0.0357(6) Uani 1 1 d . . .
H4 H 0.1402 0.2914 0.5145 0.043 Uiso 1 1 calc R . .
C5 C 0.09103(12) 0.31580(18) 0.4030(2) 0.0381(7) Uani 1 1 d . . .
C6 C 0.08787(14) 0.3131(2) 0.3062(2) 0.0533(9) Uani 1 1 d . . .
H6 H 0.0571 0.3333 0.2746 0.064 Uiso 1 1 calc R . .
C7 C 0.13073(13) 0.2801(2) 0.2573(2) 0.0462(8) Uani 1 1 d . . .
H7 H 0.1283 0.2776 0.1923 0.055 Uiso 1 1 calc R . .
C8 C 0.01124(13) 0.39693(19) 0.4214(2) 0.0389(7) Uani 1 1 d . . .
C9 C 0.03013(13) 0.4685(2) 0.3932(2) 0.0433(8) Uani 1 1 d . . .
H9 H 0.0680 0.4793 0.3936 0.052 Uiso 1 1 calc R . .
C10 C -0.00735(12) 0.52381(18) 0.3646(2) 0.0367(7) Uani 1 1 d . . .
H10 H 0.0052 0.5728 0.3476 0.044 Uiso 1 1 calc R . .
C11 C -0.06384(11) 0.50774(16) 0.36049(18) 0.0301(6) Uani 1 1 d . . .
C12 C -0.08226(12) 0.43594(17) 0.3903(2) 0.0373(7) Uani 1 1 d . . .
H12 H -0.1201 0.4248 0.3889 0.045 Uiso 1 1 calc R . .
C13 C -0.04482(14) 0.38056(17) 0.4222(2) 0.0403(7) Uani 1 1 d . . .
H13 H -0.0573 0.3329 0.4439 0.048 Uiso 1 1 calc R . .
C14 C -0.10274(13) 0.56921(18) 0.32055(19) 0.0363(7) Uani 1 1 d . . .
C15 C 0.30298(11) -0.01941(16) 0.0841(2) 0.0336(6) Uani 1 1 d . . .
H15 H 0.3249 -0.0506 0.1228 0.040 Uiso 1 1 calc R . .
C16 C 0.28434(12) -0.03882(17) -0.0031(2) 0.0348(6) Uani 1 1 d . . .
H16 H 0.2909 -0.0850 -0.0348 0.042 Uiso 1 1 calc R . .
C17 C 0.25447(11) 0.07763(16) 0.03328(19) 0.0312(6) Uani 1 1 d . . .
H17 H 0.2363 0.1252 0.0293 0.037 Uiso 1 1 calc R . .
C18 C 0.22386(11) 0.02954(16) -0.12192(18) 0.0297(6) Uani 1 1 d . . .
C19 C 0.19229(12) -0.03209(16) -0.1531(2) 0.0356(6) Uani 1 1 d . . .
H19 H 0.1901 -0.0774 -0.1179 0.043 Uiso 1 1 calc R . .
C20 C 0.16366(13) -0.02553(17) -0.2380(2) 0.0380(7) Uani 1 1 d . . .
H20 H 0.1423 -0.0667 -0.2607 0.046 Uiso 1 1 calc R . .
C21 C 0.16721(12) 0.04238(17) -0.28811(19) 0.0339(6) Uani 1 1 d . . .
C22 C 0.19864(14) 0.10430(18) -0.2565(2) 0.0422(7) Uani 1 1 d . . .
H22 H 0.2003 0.1498 -0.2914 0.051 Uiso 1 1 calc R . .
C23 C 0.22749(14) 0.09801(18) -0.1728(2) 0.0410(7) Uani 1 1 d . . .
H23 H 0.2491 0.1391 -0.1507 0.049 Uiso 1 1 calc R . .
C24 C 0.06908(12) 0.09232(18) -0.3861(2) 0.0356(6) Uani 1 1 d . . .
C25 C 0.02083(14) 0.04946(18) -0.3937(2) 0.0456(8) Uani 1 1 d . . .
H25 H 0.0225 -0.0044 -0.3965 0.055 Uiso 1 1 calc R . .
C26 C -0.03026(13) 0.08685(18) -0.3971(2) 0.0443(8) Uani 1 1 d . . .
H26 H -0.0632 0.0588 -0.4026 0.053 Uiso 1 1 calc R . .
C27 C -0.03082(12) 0.16742(16) -0.3922(2) 0.0328(6) Uani 1 1 d . . .
C28 C 0.01700(12) 0.20993(17) -0.3814(2) 0.0389(7) Uani 1 1 d . . .
H28 H 0.0153 0.2637 -0.3760 0.047 Uiso 1 1 calc R . .
C29 C 0.06765(13) 0.17239(18) -0.3784(2) 0.0407(7) Uani 1 1 d . . .
H29 H 0.1004 0.2006 -0.3713 0.049 Uiso 1 1 calc R . .
C30 C -0.09718(12) 0.26549(17) -0.3404(2) 0.0353(6) Uani 1 1 d . . .
H30 H -0.0759 0.2821 -0.2893 0.042 Uiso 1 1 calc R . .
C31 C -0.16189(12) 0.25521(18) -0.4444(2) 0.0413(7) Uani 1 1 d . . .
H31 H -0.1946 0.2643 -0.4781 0.050 Uiso 1 1 calc R . .
C32 C -0.12378(12) 0.20119(18) -0.4662(2) 0.0407(7) Uani 1 1 d . . .
H32 H -0.1250 0.1666 -0.5162 0.049 Uiso 1 1 calc R . .
N1 N 0.28407(9) 0.05424(13) 0.10616(16) 0.0310(5) Uani 1 1 d . . .
N2 N 0.25388(9) 0.02346(13) -0.03493(16) 0.0302(5) Uani 1 1 d . . .
N3 N -0.08245(9) 0.20809(14) -0.39843(17) 0.0350(5) Uani 1 1 d . . .
N4 N -0.14542(9) 0.29525(13) -0.36480(16) 0.0327(5) Uani 1 1 d . . .
O1 O 0.26180(8) 0.18032(12) 0.29337(15) 0.0391(5) Uani 1 1 d . . .
O2 O 0.21957(9) 0.21294(13) 0.15963(15) 0.0452(5) Uani 1 1 d . . .
O3 O 0.04798(10) 0.34162(16) 0.45755(15) 0.0589(7) Uani 1 1 d . . .
O4 O -0.08941(11) 0.63777(13) 0.32288(18) 0.0568(7) Uani 1 1 d . . .
O5 O -0.14810(9) 0.54391(13) 0.28483(16) 0.0464(6) Uani 1 1 d . . .
O6 O 0.16711(10) 0.10177(16) -0.45445(16) 0.0571(7) Uani 1 1 d . . .
O7 O 0.12518(11) -0.02886(15) -0.43304(17) 0.0610(8) Uani 1 1 d . . .
S1 S 0.13489(3) 0.04845(5) -0.39993(5) 0.0417(2) Uani 1 1 d . . .
Zn1 Zn 0.312144(12) 0.123925(18) 0.21138(2) 0.02732(11) Uani 1 1 d . . .
OW1 O -0.0407(10) -0.1304(18) -0.3464(18) 0.75(2) 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 1.235(4) . ?
C1 O1 1.284(3) . ?
C1 C2 1.512(4) . ?
C2 C7 1.380(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 O3 1.379(3) . ?
C5 C6 1.383(4) . ?
C6 C7 1.377(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.376(5) . ?
C8 C13 1.379(4) . ?
C8 O3 1.393(3) . ?
C9 C10 1.370(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(4) . ?
C11 C14 1.519(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.224(4) . ?
C14 O5 1.275(4) . ?
C15 C16 1.359(4) . ?
C15 N1 1.385(3) . ?
C15 H15 0.9300 . ?
C16 N2 1.373(3) . ?
C16 H16 0.9300 . ?
C17 N1 1.316(3) . ?
C17 N2 1.349(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(4) . ?
C18 C23 1.389(4) . ?
C18 N2 1.432(3) . ?
C19 C20 1.391(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(4) . ?
C21 S1 1.769(3) . ?
C22 C23 1.377(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.379(4) . ?
C24 C29 1.384(4) . ?
C24 S1 1.768(3) . ?
C25 C26 1.388(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(4) . ?
C27 N3 1.428(3) . ?
C28 C29 1.380(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N4 1.311(3) . ?
C30 N3 1.341(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.346(4) . ?
C31 N4 1.383(4) . ?
C31 H31 0.9300 . ?
C32 N3 1.383(3) . ?
C32 H32 0.9300 . ?
N1 Zn1 2.031(2) . ?
N4 Zn1 2.049(2) 8_455 ?
O1 Zn1 1.956(2) . ?
O5 Zn1 1.971(2) 3_455 ?
O6 S1 1.438(3) . ?
O7 S1 1.431(3) . ?
Zn1 O5 1.971(2) 3_545 ?
Zn1 N4 2.049(2) 8_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
O2 C1 O1 123.8(3) . . ?
O2 C1 C2 120.2(3) . . ?
O1 C1 C2 116.0(3) . . ?
C7 C2 C3 118.1(3) . . ?
C7 C2 C1 119.5(3) . . ?
C3 C2 C1 122.3(2) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
O3 C5 C4 116.8(3) . . ?
O3 C5 C6 123.0(3) . . ?
C4 C5 C6 120.1(3) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C9 C8 C13 120.9(3) . . ?
C9 C8 O3 120.7(3) . . ?
C13 C8 O3 118.2(3) . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 C14 122.7(3) . . ?
C10 C11 C14 118.3(3) . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.3(3) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
O4 C14 O5 124.3(3) . . ?
O4 C14 C11 120.2(3) . . ?
O5 C14 C11 115.6(3) . . ?
C16 C15 N1 109.2(2) . . ?
C16 C15 H15 125.4 . . ?
N1 C15 H15 125.4 . . ?
C15 C16 N2 106.2(2) . . ?
C15 C16 H16 126.9 . . ?
N2 C16 H16 126.9 . . ?
N1 C17 N2 111.1(2) . . ?
N1 C17 H17 124.5 . . ?
N2 C17 H17 124.5 . . ?
C19 C18 C23 121.6(2) . . ?
C19 C18 N2 119.6(2) . . ?
C23 C18 N2 118.8(2) . . ?
C18 C19 C20 118.9(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 121.7(3) . . ?
C20 C21 S1 119.3(2) . . ?
C22 C21 S1 118.8(2) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C18 119.1(3) . . ?
C22 C23 H23 120.5 . . ?
C18 C23 H23 120.5 . . ?
C25 C24 C29 121.2(3) . . ?
C25 C24 S1 121.1(2) . . ?
C29 C24 S1 117.3(2) . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 118.1(3) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C28 C27 C26 122.0(3) . . ?
C28 C27 N3 118.3(2) . . ?
C26 C27 N3 119.7(3) . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 119.2(3) . . ?
C28 C29 H29 120.4 . . ?
C24 C29 H29 120.4 . . ?
N4 C30 N3 111.4(2) . . ?
N4 C30 H30 124.3 . . ?
N3 C30 H30 124.3 . . ?
C32 C31 N4 110.3(2) . . ?
C32 C31 H31 124.9 . . ?
N4 C31 H31 124.9 . . ?
C31 C32 N3 105.3(3) . . ?
C31 C32 H32 127.3 . . ?
N3 C32 H32 127.3 . . ?
C17 N1 C15 106.0(2) . . ?
C17 N1 Zn1 125.07(18) . . ?
C15 N1 Zn1 127.06(17) . . ?
C17 N2 C16 107.5(2) . . ?
C17 N2 C18 125.2(2) . . ?
C16 N2 C18 127.2(2) . . ?
C30 N3 C32 107.6(2) . . ?
C30 N3 C27 124.1(2) . . ?
C32 N3 C27 128.1(2) . . ?
C30 N4 C31 105.4(2) . . ?
C30 N4 Zn1 124.80(19) . 8_455 ?
C31 N4 Zn1 129.52(18) . 8_455 ?
C1 O1 Zn1 111.08(19) . . ?
C5 O3 C8 119.3(2) . . ?
C14 O5 Zn1 112.3(2) . 3_455 ?
O7 S1 O6 120.13(17) . . ?
O7 S1 C24 107.00(15) . . ?
O6 S1 C24 106.18(15) . . ?
O7 S1 C21 108.11(14) . . ?
O6 S1 C21 107.03(15) . . ?
C24 S1 C21 107.87(13) . . ?
O1 Zn1 O5 109.20(9) . 3_545 ?
O1 Zn1 N1 122.29(9) . . ?
O5 Zn1 N1 97.71(9) 3_545 . ?
O1 Zn1 N4 107.38(9) . 8_556 ?
O5 Zn1 N4 121.04(10) 3_545 8_556 ?
N1 Zn1 N4 99.89(9) . 8_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
O2 C1 C2 C7 6.1(4) . . . . ?
O1 C1 C2 C7 -174.2(3) . . . . ?
O2 C1 C2 C3 -175.7(3) . . . . ?
O1 C1 C2 C3 4.1(4) . . . . ?
C7 C2 C3 C4 1.1(4) . . . . ?
C1 C2 C3 C4 -177.1(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 O3 174.8(3) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
O3 C5 C6 C7 -174.3(3) . . . . ?
C4 C5 C6 C7 2.3(6) . . . . ?
C5 C6 C7 C2 -1.0(6) . . . . ?
C3 C2 C7 C6 -0.7(5) . . . . ?
C1 C2 C7 C6 177.6(3) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
O3 C8 C9 C10 -175.1(3) . . . . ?
C8 C9 C10 C11 -2.3(5) . . . . ?
C9 C10 C11 C12 3.2(4) . . . . ?
C9 C10 C11 C14 -175.0(3) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C14 C11 C12 C13 177.0(3) . . . . ?
C9 C8 C13 C12 2.8(5) . . . . ?
O3 C8 C13 C12 177.3(3) . . . . ?
C11 C12 C13 C8 -1.9(5) . . . . ?
C12 C11 C14 O4 156.7(3) . . . . ?
C10 C11 C14 O4 -25.2(4) . . . . ?
C12 C11 C14 O5 -24.3(4) . . . . ?
C10 C11 C14 O5 153.8(3) . . . . ?
N1 C15 C16 N2 0.2(3) . . . . ?
C23 C18 C19 C20 0.4(5) . . . . ?
N2 C18 C19 C20 -179.6(3) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C19 C20 C21 S1 175.6(2) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
S1 C21 C22 C23 -175.0(3) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C19 C18 C23 C22 0.1(5) . . . . ?
N2 C18 C23 C22 -179.9(3) . . . . ?
C29 C24 C25 C26 2.3(5) . . . . ?
S1 C24 C25 C26 -170.0(3) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C28 -2.0(5) . . . . ?
C25 C26 C27 N3 178.1(3) . . . . ?
C26 C27 C28 C29 2.3(5) . . . . ?
N3 C27 C28 C29 -177.8(3) . . . . ?
C27 C28 C29 C24 -0.3(5) . . . . ?
C25 C24 C29 C28 -2.0(5) . . . . ?
S1 C24 C29 C28 170.6(3) . . . . ?
N4 C31 C32 N3 -0.2(4) . . . . ?
N2 C17 N1 C15 -0.8(3) . . . . ?
N2 C17 N1 Zn1 164.64(18) . . . . ?
C16 C15 N1 C17 0.4(3) . . . . ?
C16 C15 N1 Zn1 -164.7(2) . . . . ?
N1 C17 N2 C16 0.9(3) . . . . ?
N1 C17 N2 C18 177.6(2) . . . . ?
C15 C16 N2 C17 -0.6(3) . . . . ?
C15 C16 N2 C18 -177.2(3) . . . . ?
C19 C18 N2 C17 -132.8(3) . . . . ?
C23 C18 N2 C17 47.2(4) . . . . ?
C19 C18 N2 C16 43.3(4) . . . . ?
C23 C18 N2 C16 -136.7(3) . . . . ?
N4 C30 N3 C32 1.1(4) . . . . ?
N4 C30 N3 C27 176.7(3) . . . . ?
C31 C32 N3 C30 -0.5(4) . . . . ?
C31 C32 N3 C27 -175.9(3) . . . . ?
C28 C27 N3 C30 -46.7(4) . . . . ?
C26 C27 N3 C30 133.2(3) . . . . ?
C28 C27 N3 C32 128.0(3) . . . . ?
C26 C27 N3 C32 -52.0(4) . . . . ?
N3 C30 N4 C31 -1.2(4) . . . . ?
N3 C30 N4 Zn1 173.2(2) . . . 8_455 ?
C32 C31 N4 C30 0.8(4) . . . . ?
C32 C31 N4 Zn1 -173.2(2) . . . 8_455 ?
O2 C1 O1 Zn1 -6.3(3) . . . . ?
C2 C1 O1 Zn1 173.99(18) . . . . ?
C4 C5 O3 C8 154.1(3) . . . . ?
C6 C5 O3 C8 -29.3(5) . . . . ?
C9 C8 O3 C5 -59.6(4) . . . . ?
C13 C8 O3 C5 125.9(3) . . . . ?
O4 C14 O5 Zn1 11.5(4) . . . 3_455 ?
C11 C14 O5 Zn1 -167.57(18) . . . 3_455 ?
C25 C24 S1 O7 9.0(3) . . . . ?
C29 C24 S1 O7 -163.6(2) . . . . ?
C25 C24 S1 O6 138.5(3) . . . . ?
C29 C24 S1 O6 -34.1(3) . . . . ?
C25 C24 S1 C21 -107.1(3) . . . . ?
C29 C24 S1 C21 80.3(3) . . . . ?
C20 C21 S1 O7 -19.0(3) . . . . ?
C22 C21 S1 O7 156.5(3) . . . . ?
C20 C21 S1 O6 -149.7(3) . . . . ?
C22 C21 S1 O6 25.7(3) . . . . ?
C20 C21 S1 C24 96.4(3) . . . . ?
C22 C21 S1 C24 -88.2(3) . . . . ?
C1 O1 Zn1 O5 -157.12(18) . . . 3_545 ?
C1 O1 Zn1 N1 -44.3(2) . . . . ?
C1 O1 Zn1 N4 69.95(19) . . . 8_556 ?
C17 N1 Zn1 O1 62.6(3) . . . . ?
C15 N1 Zn1 O1 -135.1(2) . . . . ?
C17 N1 Zn1 O5 -178.8(2) . . . 3_545 ?
C15 N1 Zn1 O5 -16.5(3) . . . 3_545 ?
C17 N1 Zn1 N4 -55.4(2) . . . 8_556 ?
C15 N1 Zn1 N4 107.0(2) . . . 8_556 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.385
_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_1
_database_code_depnum_ccdc_archive 'CCDC 1063468'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C64 H54 N8 O21 S4 Zn2'
_chemical_formula_sum            'C64 H54 N8 O21 S4 Zn2'
_chemical_formula_weight         1530.13

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           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   14.2687(7)
_cell_length_b                   15.7567(7)
_cell_length_c                   16.2206(7)
_cell_angle_alpha                67.9150(10)
_cell_angle_beta                 79.6320(10)
_cell_angle_gamma                73.8990(10)
_cell_volume                     3234.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12678
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1572
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.862
_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            20244
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12678
_reflns_number_gt                9664
_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)+(0.0755P)²+0.6599P] 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         12678
_refine_ls_number_parameters     867
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.163
_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 0.2481(3) -0.6113(3) 0.8268(2) 0.0402(8) Uani 1 1 d . . .
C2 C 0.3406(3) -0.5812(2) 0.8258(2) 0.0359(8) Uani 1 1 d . . .
C3 C 0.4084(3) -0.5703(3) 0.7520(2) 0.0439(9) Uani 1 1 d . . .
H3 H 0.3960 -0.5794 0.7019 0.053 Uiso 1 1 calc R . .
C4 C 0.4945(3) -0.5460(3) 0.7522(3) 0.0426(9) Uani 1 1 d . . .
H4 H 0.5403 -0.5394 0.7029 0.051 Uiso 1 1 calc R . .
C5 C 0.5113(3) -0.5317(2) 0.8270(2) 0.0349(8) Uani 1 1 d . . .
C6 C 0.4429(3) -0.5384(3) 0.8986(3) 0.0503(10) Uani 1 1 d . . .
H6 H 0.4536 -0.5255 0.9471 0.060 Uiso 1 1 calc R . .
C7 C 0.3583(3) -0.5642(3) 0.8988(2) 0.0511(11) Uani 1 1 d . . .
H7 H 0.3126 -0.5703 0.9482 0.061 Uiso 1 1 calc R . .
C8 C 0.6011(2) -0.3813(2) 0.7824(2) 0.0333(7) Uani 1 1 d . . .
C9 C 0.5634(3) -0.3277(3) 0.8366(2) 0.0403(8) Uani 1 1 d . . .
H9 H 0.5522 -0.3569 0.8979 0.048 Uiso 1 1 calc R . .
C10 C 0.5428(3) -0.2316(3) 0.8000(3) 0.0430(9) Uani 1 1 d . . .
H10 H 0.5170 -0.1956 0.8364 0.052 Uiso 1 1 calc R . .
C11 C 0.5602(3) -0.1878(3) 0.7086(3) 0.0400(9) Uani 1 1 d . . .
C12 C 0.6010(3) -0.2421(3) 0.6548(3) 0.0436(9) Uani 1 1 d . . .
H12 H 0.6152 -0.2129 0.5940 0.052 Uiso 1 1 calc R . .
C13 C 0.6206(3) -0.3398(3) 0.6915(2) 0.0399(8) Uani 1 1 d . . .
H13 H 0.6463 -0.3764 0.6555 0.048 Uiso 1 1 calc R . .
C14 C 0.5332(4) -0.0820(3) 0.6667(3) 0.0583(12) Uani 1 1 d . . .
C15 C 0.2676(3) 0.1883(3) 0.5742(2) 0.0388(8) Uani 1 1 d . . .
C16 C 0.1734(3) 0.1906(2) 0.5424(2) 0.0341(8) Uani 1 1 d . . .
C17 C 0.1588(3) 0.1120(3) 0.5314(2) 0.0399(8) Uani 1 1 d . . .
H17 H 0.2093 0.0581 0.5409 0.048 Uiso 1 1 calc R . .
C18 C 0.0713(3) 0.1123(2) 0.5068(2) 0.0399(8) Uani 1 1 d . . .
H18 H 0.0624 0.0593 0.4996 0.048 Uiso 1 1 calc R . .
C19 C -0.0033(3) 0.1928(3) 0.4929(2) 0.0347(8) Uani 1 1 d . . .
C20 C 0.0090(3) 0.2732(3) 0.5018(2) 0.0421(9) Uani 1 1 d . . .
H20 H -0.0415 0.3270 0.4917 0.050 Uiso 1 1 calc R . .
C21 C 0.0980(3) 0.2716(3) 0.5261(2) 0.0412(9) Uani 1 1 d . . .
H21 H 0.1076 0.3252 0.5315 0.049 Uiso 1 1 calc R . .
C22 C -0.0927(2) 0.2254(2) 0.3430(2) 0.0328(7) Uani 1 1 d . . .
C23 C -0.0512(3) 0.1556(3) 0.3064(2) 0.0359(8) Uani 1 1 d . . .
H23 H -0.0423 0.0925 0.3421 0.043 Uiso 1 1 calc R . .
C24 C -0.0234(3) 0.1815(3) 0.2158(2) 0.0387(8) Uani 1 1 d . . .
H24 H 0.0045 0.1356 0.1900 0.046 Uiso 1 1 calc R . .
C25 C -0.0369(3) 0.2759(3) 0.1635(2) 0.0363(8) Uani 1 1 d . . .
C26 C -0.0831(3) 0.3444(3) 0.2011(2) 0.0412(9) Uani 1 1 d . . .
H26 H -0.0955 0.4076 0.1651 0.049 Uiso 1 1 calc R . .
C27 C -0.1106(3) 0.3196(3) 0.2913(2) 0.0396(8) Uani 1 1 d . . .
H27 H -0.1407 0.3654 0.3169 0.048 Uiso 1 1 calc R . .
C28 C 0.0035(3) 0.3052(4) 0.0668(3) 0.0508(11) Uani 1 1 d . . .
C29 C -0.0660(3) -0.4849(2) 0.8543(2) 0.0376(8) Uani 1 1 d . . .
H29 H -0.0663 -0.4819 0.9105 0.045 Uiso 1 1 calc R . .
C30 C -0.0368(3) -0.5324(3) 0.7426(2) 0.0453(9) Uani 1 1 d . . .
H30 H -0.0122 -0.5700 0.7075 0.054 Uiso 1 1 calc R . .
C31 C -0.0964(3) -0.4467(3) 0.7155(2) 0.0426(9) Uani 1 1 d . . .
H31 H -0.1200 -0.4144 0.6595 0.051 Uiso 1 1 calc R . .
C32 C -0.1644(2) -0.3251(2) 0.7903(2) 0.0301(7) Uani 1 1 d . . .
C33 C -0.1996(3) -0.3143(3) 0.8727(2) 0.0349(8) Uani 1 1 d . . .
H33 H -0.1961 -0.3667 0.9247 0.042 Uiso 1 1 calc R . .
C34 C -0.2398(3) -0.2250(3) 0.8763(2) 0.0353(8) Uani 1 1 d . . .
H34 H -0.2624 -0.2169 0.9310 0.042 Uiso 1 1 calc R . .
C35 C -0.2462(2) -0.1479(2) 0.7982(2) 0.0302(7) Uani 1 1 d . . .
C36 C -0.2137(3) -0.1590(2) 0.7165(2) 0.0346(8) Uani 1 1 d . . .
H36 H -0.2199 -0.1068 0.6642 0.042 Uiso 1 1 calc R . .
C37 C -0.1722(3) -0.2475(2) 0.7125(2) 0.0340(8) Uani 1 1 d . . .
H37 H -0.1494 -0.2551 0.6577 0.041 Uiso 1 1 calc R . .
C38 C -0.1985(2) 0.0087(2) 0.8105(2) 0.0296(7) Uani 1 1 d . . .
C39 C -0.1701(3) -0.0055(3) 0.8930(2) 0.0365(8) Uani 1 1 d . . .
H39 H -0.1999 -0.0417 0.9451 0.044 Uiso 1 1 calc R . .
C40 C -0.0972(3) 0.0345(3) 0.8973(2) 0.0366(8) Uani 1 1 d . . .
H40 H -0.0774 0.0253 0.9522 0.044 Uiso 1 1 calc R . .
C41 C -0.0540(2) 0.0881(2) 0.8194(2) 0.0308(7) Uani 1 1 d . . .
C42 C -0.0807(3) 0.1007(3) 0.7372(2) 0.0456(10) Uani 1 1 d . . .
H42 H -0.0505 0.1366 0.6851 0.055 Uiso 1 1 calc R . .
C43 C -0.1525(3) 0.0598(3) 0.7330(2) 0.0434(9) Uani 1 1 d . . .
H43 H -0.1699 0.0667 0.6779 0.052 Uiso 1 1 calc R . .
C44 C 0.0112(3) 0.1839(2) 0.8766(2) 0.0353(8) Uani 1 1 d . . .
H44 H -0.0339 0.1823 0.9260 0.042 Uiso 1 1 calc R . .
C45 C 0.0923(3) 0.1567(3) 0.7579(3) 0.0462(10) Uani 1 1 d . . .
H45 H 0.1139 0.1339 0.7109 0.055 Uiso 1 1 calc R . .
C46 C 0.1293(3) 0.2164(3) 0.7766(2) 0.0424(9) Uani 1 1 d . . .
H46 H 0.1814 0.2424 0.7440 0.051 Uiso 1 1 calc R . .
C47 C 0.5744(3) 0.1454(2) 0.4822(2) 0.0347(8) Uani 1 1 d . . .
H47 H 0.5844 0.0842 0.4831 0.042 Uiso 1 1 calc R . .
C48 C 0.5271(3) 0.2695(3) 0.5192(2) 0.0441(9) Uani 1 1 d . . .
H48 H 0.4974 0.3095 0.5512 0.053 Uiso 1 1 calc R . .
C49 C 0.5785(3) 0.2937(3) 0.4391(2) 0.0422(9) Uani 1 1 d . . .
H49 H 0.5914 0.3525 0.4063 0.051 Uiso 1 1 calc R . .
C50 C 0.6547(2) 0.2064(2) 0.3320(2) 0.0286(7) Uani 1 1 d . . .
C51 C 0.6640(3) 0.2866(2) 0.2583(2) 0.0350(8) Uani 1 1 d . . .
H51 H 0.6429 0.3458 0.2636 0.042 Uiso 1 1 calc R . .
C52 C 0.7047(3) 0.2772(3) 0.1773(2) 0.0367(8) Uani 1 1 d . . .
H52 H 0.7107 0.3303 0.1276 0.044 Uiso 1 1 calc R . .
C53 C 0.7365(2) 0.1885(3) 0.1703(2) 0.0327(7) Uani 1 1 d . . .
C54 C 0.7276(3) 0.1094(3) 0.2438(2) 0.0375(8) Uani 1 1 d . . .
H54 H 0.7489 0.0501 0.2387 0.045 Uiso 1 1 calc R . .
C55 C 0.6874(3) 0.1184(2) 0.3242(2) 0.0359(8) Uani 1 1 d . . .
H55 H 0.6822 0.0650 0.3738 0.043 Uiso 1 1 calc R . .
C56 C 0.6960(2) 0.1782(3) 0.0095(2) 0.0345(8) Uani 1 1 d . . .
C57 C 0.6285(3) 0.1236(3) 0.0511(2) 0.0447(9) Uani 1 1 d . . .
H57 H 0.6291 0.0888 0.1119 0.054 Uiso 1 1 calc R . .
C58 C 0.5602(3) 0.1207(3) 0.0021(2) 0.0444(9) Uani 1 1 d . . .
H58 H 0.5141 0.0846 0.0297 0.053 Uiso 1 1 calc R . .
C59 C 0.5612(2) 0.1720(2) -0.0882(2) 0.0319(7) Uani 1 1 d . . .
C60 C 0.6287(3) 0.2266(2) -0.1301(2) 0.0395(8) Uani 1 1 d . . .
H60 H 0.6291 0.2606 -0.1911 0.047 Uiso 1 1 calc R . .
C61 C 0.6956(3) 0.2299(3) -0.0803(2) 0.0391(8) Uani 1 1 d . . .
H61 H 0.7405 0.2672 -0.1075 0.047 Uiso 1 1 calc R . .
C62 C 0.4062(3) 0.1367(3) -0.1054(3) 0.0506(10) Uani 1 1 d . . .
H62 H 0.3761 0.1268 -0.0478 0.061 Uiso 1 1 calc R . .
C63 C 0.3740(3) 0.1265(3) -0.1738(3) 0.0483(10) Uani 1 1 d . . .
H63 H 0.3169 0.1076 -0.1706 0.058 Uiso 1 1 calc R . .
C64 C 0.5083(3) 0.1709(2) -0.2256(2) 0.0322(7) Uani 1 1 d . . .
H64 H 0.5619 0.1887 -0.2637 0.039 Uiso 1 1 calc R . .
N1 N -0.0172(2) -0.5571(2) 0.82994(19) 0.0378(7) Uani 1 1 d . . .
N2 N -0.1158(2) -0.4156(2) 0.78745(18) 0.0336(6) Uani 1 1 d . . .
N3 N 0.0164(2) 0.13594(19) 0.82160(17) 0.0314(6) Uani 1 1 d . . .
N4 N 0.0787(2) 0.2331(2) 0.85091(18) 0.0342(6) Uani 1 1 d . . .
N5 N 0.5254(2) 0.1756(2) 0.54637(18) 0.0349(6) Uani 1 1 d . . .
N6 N 0.6082(2) 0.21449(19) 0.41498(18) 0.0313(6) Uani 1 1 d . . .
N7 N 0.4930(2) 0.1650(2) -0.13889(18) 0.0335(6) Uani 1 1 d . . .
N8 N 0.4377(2) 0.1481(2) -0.24869(19) 0.0369(7) Uani 1 1 d . . .
O1 O 0.2214(2) -0.6062(2) 0.75742(19) 0.0638(9) Uani 1 1 d . . .
O2 O 0.20281(19) -0.64124(19) 0.90332(17) 0.0458(6) Uani 1 1 d . . .
O3 O 0.6958(2) -0.5442(2) 0.7740(2) 0.0569(8) Uani 1 1 d . . .
O4 O 0.6379(2) -0.5310(2) 0.92364(18) 0.0549(7) Uani 1 1 d . . .
O5 O 0.5596(4) -0.0464(2) 0.5878(2) 0.1004(15) Uani 1 1 d . . .
O6 O 0.4828(2) -0.0366(2) 0.7171(2) 0.0635(9) Uani 1 1 d . . .
O7 O 0.31786(19) 0.10798(18) 0.61554(17) 0.0458(6) Uani 1 1 d . . .
O8 O 0.2899(2) 0.2625(2) 0.5608(2) 0.0646(8) Uani 1 1 d . . .
O9 O -0.1295(2) 0.0985(2) 0.49683(17) 0.0541(7) Uani 1 1 d . . .
O10 O -0.1895(2) 0.2667(2) 0.48034(19) 0.0575(8) Uani 1 1 d . . .
O11 O 0.0447(2) 0.2438(2) 0.03328(17) 0.0557(8) Uani 1 1 d . . .
O12 O -0.0037(3) 0.3915(3) 0.02494(19) 0.0720(10) Uani 1 1 d . . .
O13 O -0.33513(18) 0.02467(18) 0.71810(17) 0.0445(6) Uani 1 1 d . . .
O14 O -0.35999(18) -0.04268(19) 0.88375(18) 0.0453(6) Uani 1 1 d . . .
O15 O 0.8320(2) 0.2552(2) 0.01599(18) 0.0594(8) Uani 1 1 d . . .
O16 O 0.8537(2) 0.0823(2) 0.0885(2) 0.0653(9) Uani 1 1 d . . .
OW1 O 0.8414(3) -0.6589(3) 0.6865(2) 0.0765(10) Uiso 1 1 d . . .
OW2 O 0.2563(2) 0.4356(2) 0.5741(2) 0.0683(9) Uiso 1 1 d D . .
H2WA H 0.2649 0.3754 0.5624 0.102 Uiso 1 1 d RD . .
H2WB H 0.2364 0.4313 0.6370 0.102 Uiso 1 1 d RD . .
OW3 O -0.0933(3) 0.4800(3) 0.5328(2) 0.0787(10) Uiso 1 1 d . . .
OW4 O -0.3149(2) 0.2940(2) 0.6395(2) 0.0656(8) Uiso 1 1 d D . .
H4WB H -0.3341 0.3398 0.6167 0.098 Uiso 1 1 d RD . .
H4WA H -0.2801 0.2487 0.6150 0.098 Uiso 1 1 d RD . .
OW5 O 0.5923(3) -0.5263(3) 0.5308(3) 0.0937(12) Uiso 1 1 d . . .
S1 S 0.62299(7) -0.50489(6) 0.83083(7) 0.0403(2) Uani 1 1 d . . .
S2 S -0.11553(7) 0.19325(7) 0.46018(6) 0.0404(2) Uani 1 1 d . . .
S3 S -0.29732(6) -0.03412(6) 0.80262(6) 0.0336(2) Uani 1 1 d . . .
S4 S 0.79105(7) 0.17532(8) 0.06792(6) 0.0434(2) Uani 1 1 d . . .
Zn1 Zn 0.07676(3) -0.66940(3) 0.90611(2) 0.03229(12) Uani 1 1 d . . .
Zn2 Zn 0.44806(3) 0.09930(3) 0.64938(2) 0.03326(12) 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 1.219(4) . ?
C1 O2 1.274(4) . ?
C1 C2 1.517(5) . ?
C2 C7 1.385(5) . ?
C2 C3 1.386(5) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(5) . ?
C5 S1 1.775(3) . ?
C6 C7 1.377(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.382(5) . ?
C8 C9 1.383(5) . ?
C8 S1 1.762(3) . ?
C9 C10 1.368(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(5) . ?
C11 C14 1.509(6) . ?
C12 C13 1.391(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O5 1.223(6) . ?
C14 O6 1.281(6) . ?
C15 O8 1.227(4) . ?
C15 O7 1.264(4) . ?
C15 C16 1.510(5) . ?
C16 C17 1.389(5) . ?
C16 C21 1.393(5) . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(5) . ?
C19 S2 1.773(4) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.378(5) . ?
C22 C23 1.384(5) . ?
C22 S2 1.767(3) . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(5) . ?
C25 C28 1.511(5) . ?
C26 C27 1.378(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O11 1.241(5) . ?
C28 O12 1.256(5) . ?
C28 Zn1 2.553(4) 1_564 ?
C29 N1 1.317(5) . ?
C29 N2 1.352(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.338(5) . ?
C30 N1 1.380(4) . ?
C30 H30 0.9300 . ?
C31 N2 1.384(4) . ?
C31 H31 0.9300 . ?
C32 C37 1.383(5) . ?
C32 C33 1.396(4) . ?
C32 N2 1.417(4) . ?
C33 C34 1.383(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(5) . ?
C35 S3 1.761(3) . ?
C36 C37 1.376(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.377(5) . ?
C38 C39 1.388(5) . ?
C38 S3 1.765(3) . ?
C39 C40 1.381(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.376(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(5) . ?
C41 N3 1.427(4) . ?
C42 C43 1.376(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 N4 1.314(4) . ?
C44 N3 1.352(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.342(5) . ?
C45 N3 1.374(4) . ?
C45 H45 0.9300 . ?
C46 N4 1.365(4) . ?
C46 H46 0.9300 . ?
C47 N5 1.312(4) . ?
C47 N6 1.348(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.346(5) . ?
C48 N5 1.382(5) . ?
C48 H48 0.9300 . ?
C49 N6 1.380(4) . ?
C49 H49 0.9300 . ?
C50 C55 1.381(5) . ?
C50 C51 1.394(5) . ?
C50 N6 1.425(4) . ?
C51 C52 1.382(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.386(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.381(5) . ?
C53 S4 1.764(3) . ?
C54 C55 1.368(5) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C61 1.377(5) . ?
C56 C57 1.383(5) . ?
C56 S4 1.771(3) . ?
C57 C58 1.384(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.382(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.384(5) . ?
C59 N7 1.432(4) . ?
C60 C61 1.379(5) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.351(5) . ?
C62 N7 1.382(5) . ?
C62 H62 0.9300 . ?
C63 N8 1.371(5) . ?
C63 H63 0.9300 . ?
C64 N8 1.313(4) . ?
C64 N7 1.355(4) . ?
C64 H64 0.9300 . ?
N1 Zn1 2.023(3) . ?
N4 Zn1 2.040(3) 1_565 ?
N5 Zn2 2.004(3) . ?
N8 Zn2 2.038(3) 1_554 ?
O2 Zn1 1.958(2) . ?
O3 S1 1.428(3) . ?
O4 S1 1.443(3) . ?
O6 Zn2 1.969(3) . ?
O7 Zn2 1.985(2) . ?
O9 S2 1.440(3) . ?
O10 S2 1.429(3) . ?
O11 Zn1 2.054(3) 1_564 ?
O12 Zn1 2.437(4) 1_564 ?
O13 S3 1.436(3) . ?
O14 S3 1.435(3) . ?
O15 S4 1.438(3) . ?
O16 S4 1.439(3) . ?
OW2 H2WA 1.0065 . ?
OW2 H2WB 0.9909 . ?
OW4 H4WB 0.6778 . ?
OW4 H4WA 0.9261 . ?
Zn1 N4 2.040(3) 1_545 ?
Zn1 O11 2.054(3) 1_546 ?
Zn1 O12 2.437(4) 1_546 ?
Zn1 C28 2.553(4) 1_546 ?
Zn2 N8 2.038(3) 1_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
O1 C1 O2 124.1(3) . . ?
O1 C1 C2 120.4(3) . . ?
O2 C1 C2 115.5(3) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 120.4(3) . . ?
C3 C2 C1 120.4(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 S1 119.2(3) . . ?
C4 C5 S1 120.0(3) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C13 C8 C9 121.3(3) . . ?
C13 C8 S1 119.8(3) . . ?
C9 C8 S1 119.0(3) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 C14 120.7(4) . . ?
C12 C11 C14 119.6(4) . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 118.5(3) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
O5 C14 O6 125.2(4) . . ?
O5 C14 C11 118.2(5) . . ?
O6 C14 C11 116.6(4) . . ?
O8 C15 O7 124.0(4) . . ?
O8 C15 C16 119.5(3) . . ?
O7 C15 C16 116.5(3) . . ?
C17 C16 C21 118.8(3) . . ?
C17 C16 C15 121.1(3) . . ?
C21 C16 C15 120.1(3) . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 S2 118.7(3) . . ?
C20 C19 S2 119.7(3) . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C16 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C27 C22 C23 122.1(3) . . ?
C27 C22 S2 118.9(3) . . ?
C23 C22 S2 118.9(3) . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 C28 120.5(4) . . ?
C26 C25 C28 119.4(4) . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 118.5(3) . . ?
C26 C27 H27 120.7 . . ?
C22 C27 H27 120.7 . . ?
O11 C28 O12 123.0(4) . . ?
O11 C28 C25 119.4(4) . . ?
O12 C28 C25 117.5(4) . . ?
O11 C28 Zn1 52.7(2) . 1_564 ?
O12 C28 Zn1 70.4(2) . 1_564 ?
C25 C28 Zn1 172.1(3) . 1_564 ?
N1 C29 N2 111.7(3) . . ?
N1 C29 H29 124.2 . . ?
N2 C29 H29 124.2 . . ?
C31 C30 N1 110.4(3) . . ?
C31 C30 H30 124.8 . . ?
N1 C30 H30 124.8 . . ?
C30 C31 N2 106.3(3) . . ?
C30 C31 H31 126.9 . . ?
N2 C31 H31 126.9 . . ?
C37 C32 C33 120.4(3) . . ?
C37 C32 N2 120.2(3) . . ?
C33 C32 N2 119.3(3) . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 S3 119.7(3) . . ?
C36 C35 S3 119.5(3) . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
C43 C38 C39 120.4(3) . . ?
C43 C38 S3 118.6(2) . . ?
C39 C38 S3 120.9(2) . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 119.3(3) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 121.2(3) . . ?
C40 C41 N3 120.7(3) . . ?
C42 C41 N3 118.0(3) . . ?
C43 C42 C41 119.4(3) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C38 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
N4 C44 N3 110.8(3) . . ?
N4 C44 H44 124.6 . . ?
N3 C44 H44 124.6 . . ?
C46 C45 N3 106.6(3) . . ?
C46 C45 H45 126.7 . . ?
N3 C45 H45 126.7 . . ?
C45 C46 N4 109.6(3) . . ?
C45 C46 H46 125.2 . . ?
N4 C46 H46 125.2 . . ?
N5 C47 N6 111.4(3) . . ?
N5 C47 H47 124.3 . . ?
N6 C47 H47 124.3 . . ?
C49 C48 N5 109.1(3) . . ?
C49 C48 H48 125.4 . . ?
N5 C48 H48 125.4 . . ?
C48 C49 N6 106.8(3) . . ?
C48 C49 H49 126.6 . . ?
N6 C49 H49 126.6 . . ?
C55 C50 C51 120.1(3) . . ?
C55 C50 N6 119.4(3) . . ?
C51 C50 N6 120.4(3) . . ?
C52 C51 C50 119.4(3) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 119.8(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 S4 119.3(3) . . ?
C52 C53 S4 120.3(3) . . ?
C55 C54 C53 119.9(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C50 120.3(3) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?
C61 C56 C57 120.5(3) . . ?
C61 C56 S4 118.4(3) . . ?
C57 C56 S4 120.9(3) . . ?
C56 C57 C58 119.8(3) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 119.2(3) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 121.1(3) . . ?
C58 C59 N7 118.6(3) . . ?
C60 C59 N7 120.2(3) . . ?
C61 C60 C59 119.1(3) . . ?
C61 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
C56 C61 C60 120.3(3) . . ?
C56 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C63 C62 N7 105.7(3) . . ?
C63 C62 H62 127.2 . . ?
N7 C62 H62 127.2 . . ?
C62 C63 N8 110.3(3) . . ?
C62 C63 H63 124.8 . . ?
N8 C63 H63 124.8 . . ?
N8 C64 N7 111.2(3) . . ?
N8 C64 H64 124.4 . . ?
N7 C64 H64 124.4 . . ?
C29 N1 C30 105.2(3) . . ?
C29 N1 Zn1 124.0(2) . . ?
C30 N1 Zn1 130.5(3) . . ?
C29 N2 C31 106.5(3) . . ?
C29 N2 C32 124.2(3) . . ?
C31 N2 C32 128.7(3) . . ?
C44 N3 C45 106.6(3) . . ?
C44 N3 C41 126.5(3) . . ?
C45 N3 C41 125.8(3) . . ?
C44 N4 C46 106.4(3) . . ?
C44 N4 Zn1 120.8(2) . 1_565 ?
C46 N4 Zn1 131.8(2) . 1_565 ?
C47 N5 C48 106.1(3) . . ?
C47 N5 Zn2 123.2(2) . . ?
C48 N5 Zn2 129.9(2) . . ?
C47 N6 C49 106.6(3) . . ?
C47 N6 C50 124.5(3) . . ?
C49 N6 C50 128.5(3) . . ?
C64 N7 C62 106.9(3) . . ?
C64 N7 C59 126.2(3) . . ?
C62 N7 C59 126.2(3) . . ?
C64 N8 C63 105.9(3) . . ?
C64 N8 Zn2 125.9(2) . 1_554 ?
C63 N8 Zn2 123.4(2) . 1_554 ?
C1 O2 Zn1 116.7(2) . . ?
C14 O6 Zn2 110.9(3) . . ?
C15 O7 Zn2 118.4(2) . . ?
C28 O11 Zn1 98.5(3) . 1_564 ?
C28 O12 Zn1 80.6(3) . 1_564 ?
H2WA OW2 H2WB 114.8 . . ?
H4WB OW4 H4WA 126.5 . . ?
O3 S1 O4 119.97(19) . . ?
O3 S1 C8 108.02(17) . . ?
O4 S1 C8 108.12(17) . . ?
O3 S1 C5 107.67(17) . . ?
O4 S1 C5 107.36(17) . . ?
C8 S1 C5 104.69(16) . . ?
O10 S2 O9 119.03(18) . . ?
O10 S2 C22 108.64(18) . . ?
O9 S2 C22 109.08(16) . . ?
O10 S2 C19 108.06(17) . . ?
O9 S2 C19 108.30(17) . . ?
C22 S2 C19 102.46(15) . . ?
O14 S3 O13 120.16(16) . . ?
O14 S3 C35 108.10(16) . . ?
O13 S3 C35 107.83(15) . . ?
O14 S3 C38 107.54(15) . . ?
O13 S3 C38 106.32(15) . . ?
C35 S3 C38 106.08(15) . . ?
O15 S4 O16 119.1(2) . . ?
O15 S4 C53 108.80(17) . . ?
O16 S4 C53 107.11(17) . . ?
O15 S4 C56 107.37(17) . . ?
O16 S4 C56 106.84(18) . . ?
C53 S4 C56 107.01(16) . . ?
O2 Zn1 N1 111.88(12) . . ?
O2 Zn1 N4 116.26(11) . 1_545 ?
N1 Zn1 N4 100.29(12) . 1_545 ?
O2 Zn1 O11 107.71(11) . 1_546 ?
N1 Zn1 O11 126.29(12) . 1_546 ?
N4 Zn1 O11 93.03(12) 1_545 1_546 ?
O2 Zn1 O12 95.40(11) . 1_546 ?
N1 Zn1 O12 83.45(11) . 1_546 ?
N4 Zn1 O12 143.13(11) 1_545 1_546 ?
O11 Zn1 O12 57.76(12) 1_546 1_546 ?
O2 Zn1 C28 104.03(11) . 1_546 ?
N1 Zn1 C28 105.37(14) . 1_546 ?
N4 Zn1 C28 118.61(13) 1_545 1_546 ?
O11 Zn1 C28 28.75(14) 1_546 1_546 ?
O12 Zn1 C28 29.03(13) 1_546 1_546 ?
O6 Zn2 O7 99.03(11) . . ?
O6 Zn2 N5 128.20(14) . . ?
O7 Zn2 N5 111.07(11) . . ?
O6 Zn2 N8 98.70(14) . 1_556 ?
O7 Zn2 N8 112.39(11) . 1_556 ?
N5 Zn2 N8 106.78(12) . 1_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
O1 C1 C2 C7 163.6(4) . . . . ?
O2 C1 C2 C7 -16.4(6) . . . . ?
O1 C1 C2 C3 -16.3(6) . . . . ?
O2 C1 C2 C3 163.6(4) . . . . ?
C7 C2 C3 C4 2.3(6) . . . . ?
C1 C2 C3 C4 -177.8(4) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C3 C4 C5 S1 177.6(3) . . . . ?
C4 C5 C6 C7 3.2(6) . . . . ?
S1 C5 C6 C7 -176.4(3) . . . . ?
C5 C6 C7 C2 -1.6(7) . . . . ?
C3 C2 C7 C6 -1.1(7) . . . . ?
C1 C2 C7 C6 178.9(4) . . . . ?
C13 C8 C9 C10 1.4(5) . . . . ?
S1 C8 C9 C10 -177.7(3) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C9 C10 C11 C14 177.0(3) . . . . ?
C10 C11 C12 C13 2.6(5) . . . . ?
C14 C11 C12 C13 -175.9(3) . . . . ?
C9 C8 C13 C12 -0.3(5) . . . . ?
S1 C8 C13 C12 178.8(3) . . . . ?
C11 C12 C13 C8 -1.7(5) . . . . ?
C10 C11 C14 O5 172.2(4) . . . . ?
C12 C11 C14 O5 -9.3(6) . . . . ?
C10 C11 C14 O6 -8.7(5) . . . . ?
C12 C11 C14 O6 169.8(3) . . . . ?
O8 C15 C16 C17 160.4(4) . . . . ?
O7 C15 C16 C17 -21.2(5) . . . . ?
O8 C15 C16 C21 -21.4(5) . . . . ?
O7 C15 C16 C21 157.0(3) . . . . ?
C21 C16 C17 C18 -1.4(5) . . . . ?
C15 C16 C17 C18 176.7(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C17 C18 C19 S2 179.4(3) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
S2 C19 C20 C21 -179.0(3) . . . . ?
C19 C20 C21 C16 -0.9(5) . . . . ?
C17 C16 C21 C20 1.9(5) . . . . ?
C15 C16 C21 C20 -176.3(3) . . . . ?
C27 C22 C23 C24 2.7(5) . . . . ?
S2 C22 C23 C24 -172.9(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 -3.4(5) . . . . ?
C23 C24 C25 C28 173.0(3) . . . . ?
C24 C25 C26 C27 3.8(5) . . . . ?
C28 C25 C26 C27 -172.7(3) . . . . ?
C25 C26 C27 C22 -1.0(5) . . . . ?
C23 C22 C27 C26 -2.3(5) . . . . ?
S2 C22 C27 C26 173.3(3) . . . . ?
C24 C25 C28 O11 3.6(5) . . . . ?
C26 C25 C28 O11 -179.9(3) . . . . ?
C24 C25 C28 O12 -174.0(3) . . . . ?
C26 C25 C28 O12 2.5(5) . . . . ?
C24 C25 C28 Zn1 10(2) . . . 1_564 ?
C26 C25 C28 Zn1 -174.0(17) . . . 1_564 ?
N1 C30 C31 N2 -0.2(5) . . . . ?
C37 C32 C33 C34 -1.9(5) . . . . ?
N2 C32 C33 C34 174.6(3) . . . . ?
C32 C33 C34 C35 1.2(5) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C33 C34 C35 S3 -180.0(3) . . . . ?
C34 C35 C36 C37 -1.7(5) . . . . ?
S3 C35 C36 C37 178.9(3) . . . . ?
C35 C36 C37 C32 0.9(5) . . . . ?
C33 C32 C37 C36 0.9(5) . . . . ?
N2 C32 C37 C36 -175.7(3) . . . . ?
C43 C38 C39 C40 2.0(6) . . . . ?
S3 C38 C39 C40 -175.4(3) . . . . ?
C38 C39 C40 C41 0.2(6) . . . . ?
C39 C40 C41 C42 -1.5(6) . . . . ?
C39 C40 C41 N3 175.4(3) . . . . ?
C40 C41 C42 C43 0.7(6) . . . . ?
N3 C41 C42 C43 -176.4(4) . . . . ?
C41 C42 C43 C38 1.6(6) . . . . ?
C39 C38 C43 C42 -2.9(6) . . . . ?
S3 C38 C43 C42 174.6(3) . . . . ?
N3 C45 C46 N4 0.4(5) . . . . ?
N5 C48 C49 N6 0.9(4) . . . . ?
C55 C50 C51 C52 1.0(5) . . . . ?
N6 C50 C51 C52 -176.6(3) . . . . ?
C50 C51 C52 C53 -0.5(5) . . . . ?
C51 C52 C53 C54 0.1(5) . . . . ?
C51 C52 C53 S4 -178.6(3) . . . . ?
C52 C53 C54 C55 -0.2(5) . . . . ?
S4 C53 C54 C55 178.5(3) . . . . ?
C53 C54 C55 C50 0.7(5) . . . . ?
C51 C50 C55 C54 -1.1(5) . . . . ?
N6 C50 C55 C54 176.6(3) . . . . ?
C61 C56 C57 C58 0.1(6) . . . . ?
S4 C56 C57 C58 -174.3(3) . . . . ?
C56 C57 C58 C59 0.7(6) . . . . ?
C57 C58 C59 C60 -0.5(6) . . . . ?
C57 C58 C59 N7 177.2(3) . . . . ?
C58 C59 C60 C61 -0.5(6) . . . . ?
N7 C59 C60 C61 -178.0(3) . . . . ?
C57 C56 C61 C60 -1.0(6) . . . . ?
S4 C56 C61 C60 173.5(3) . . . . ?
C59 C60 C61 C56 1.2(6) . . . . ?
N7 C62 C63 N8 -0.4(5) . . . . ?
N2 C29 N1 C30 0.0(4) . . . . ?
N2 C29 N1 Zn1 173.8(2) . . . . ?
C31 C30 N1 C29 0.1(4) . . . . ?
C31 C30 N1 Zn1 -173.1(3) . . . . ?
N1 C29 N2 C31 -0.1(4) . . . . ?
N1 C29 N2 C32 -171.5(3) . . . . ?
C30 C31 N2 C29 0.2(4) . . . . ?
C30 C31 N2 C32 171.1(3) . . . . ?
C37 C32 N2 C29 148.9(3) . . . . ?
C33 C32 N2 C29 -27.7(5) . . . . ?
C37 C32 N2 C31 -20.5(5) . . . . ?
C33 C32 N2 C31 162.9(3) . . . . ?
N4 C44 N3 C45 0.2(4) . . . . ?
N4 C44 N3 C41 -168.8(3) . . . . ?
C46 C45 N3 C44 -0.3(4) . . . . ?
C46 C45 N3 C41 168.8(3) . . . . ?
C40 C41 N3 C44 -42.4(5) . . . . ?
C42 C41 N3 C44 134.7(4) . . . . ?
C40 C41 N3 C45 150.6(4) . . . . ?
C42 C41 N3 C45 -32.3(5) . . . . ?
N3 C44 N4 C46 0.0(4) . . . . ?
N3 C44 N4 Zn1 169.5(2) . . . 1_565 ?
C45 C46 N4 C44 -0.2(5) . . . . ?
C45 C46 N4 Zn1 -168.1(3) . . . 1_565 ?
N6 C47 N5 C48 0.3(4) . . . . ?
N6 C47 N5 Zn2 171.2(2) . . . . ?
C49 C48 N5 C47 -0.7(4) . . . . ?
C49 C48 N5 Zn2 -170.8(3) . . . . ?
N5 C47 N6 C49 0.2(4) . . . . ?
N5 C47 N6 C50 -172.8(3) . . . . ?
C48 C49 N6 C47 -0.7(4) . . . . ?
C48 C49 N6 C50 172.0(3) . . . . ?
C55 C50 N6 C47 -14.8(5) . . . . ?
C51 C50 N6 C47 162.8(3) . . . . ?
C55 C50 N6 C49 173.7(3) . . . . ?
C51 C50 N6 C49 -8.7(5) . . . . ?
N8 C64 N7 C62 -0.2(4) . . . . ?
N8 C64 N7 C59 170.8(3) . . . . ?
C63 C62 N7 C64 0.3(5) . . . . ?
C63 C62 N7 C59 -170.6(3) . . . . ?
C58 C59 N7 C64 -147.5(4) . . . . ?
C60 C59 N7 C64 30.2(5) . . . . ?
C58 C59 N7 C62 21.8(5) . . . . ?
C60 C59 N7 C62 -160.5(4) . . . . ?
N7 C64 N8 C63 0.0(4) . . . . ?
N7 C64 N8 Zn2 -156.0(2) . . . 1_554 ?
C62 C63 N8 C64 0.2(5) . . . . ?
C62 C63 N8 Zn2 156.9(3) . . . 1_554 ?
O1 C1 O2 Zn1 -5.7(5) . . . . ?
C2 C1 O2 Zn1 174.4(2) . . . . ?
O5 C14 O6 Zn2 2.4(6) . . . . ?
C11 C14 O6 Zn2 -176.7(2) . . . . ?
O8 C15 O7 Zn2 -7.1(5) . . . . ?
C16 C15 O7 Zn2 174.5(2) . . . . ?
O12 C28 O11 Zn1 -3.6(4) . . . 1_564 ?
C25 C28 O11 Zn1 179.0(3) . . . 1_564 ?
O11 C28 O12 Zn1 3.0(4) . . . 1_564 ?
C25 C28 O12 Zn1 -179.5(3) . . . 1_564 ?
C13 C8 S1 O3 24.5(3) . . . . ?
C9 C8 S1 O3 -156.3(3) . . . . ?
C13 C8 S1 O4 155.7(3) . . . . ?
C9 C8 S1 O4 -25.1(3) . . . . ?
C13 C8 S1 C5 -90.0(3) . . . . ?
C9 C8 S1 C5 89.1(3) . . . . ?
C6 C5 S1 O3 153.0(3) . . . . ?
C4 C5 S1 O3 -26.7(4) . . . . ?
C6 C5 S1 O4 22.5(4) . . . . ?
C4 C5 S1 O4 -157.1(3) . . . . ?
C6 C5 S1 C8 -92.2(3) . . . . ?
C4 C5 S1 C8 88.1(3) . . . . ?
C27 C22 S2 O10 26.4(3) . . . . ?
C23 C22 S2 O10 -157.9(3) . . . . ?
C27 C22 S2 O9 157.6(3) . . . . ?
C23 C22 S2 O9 -26.7(3) . . . . ?
C27 C22 S2 C19 -87.8(3) . . . . ?
C23 C22 S2 C19 88.0(3) . . . . ?
C18 C19 S2 O10 159.8(3) . . . . ?
C20 C19 S2 O10 -21.8(3) . . . . ?
C18 C19 S2 O9 29.6(3) . . . . ?
C20 C19 S2 O9 -152.0(3) . . . . ?
C18 C19 S2 C22 -85.5(3) . . . . ?
C20 C19 S2 C22 92.8(3) . . . . ?
C34 C35 S3 O14 -23.2(3) . . . . ?
C36 C35 S3 O14 156.2(3) . . . . ?
C34 C35 S3 O13 -154.6(3) . . . . ?
C36 C35 S3 O13 24.9(3) . . . . ?
C34 C35 S3 C38 91.9(3) . . . . ?
C36 C35 S3 C38 -88.7(3) . . . . ?
C43 C38 S3 O14 -152.7(3) . . . . ?
C39 C38 S3 O14 24.8(3) . . . . ?
C43 C38 S3 O13 -22.8(3) . . . . ?
C39 C38 S3 O13 154.7(3) . . . . ?
C43 C38 S3 C35 91.8(3) . . . . ?
C39 C38 S3 C35 -90.7(3) . . . . ?
C54 C53 S4 O15 -154.2(3) . . . . ?
C52 C53 S4 O15 24.5(3) . . . . ?
C54 C53 S4 O16 -24.2(3) . . . . ?
C52 C53 S4 O16 154.5(3) . . . . ?
C54 C53 S4 C56 90.1(3) . . . . ?
C52 C53 S4 C56 -91.2(3) . . . . ?
C61 C56 S4 O15 20.1(3) . . . . ?
C57 C56 S4 O15 -165.4(3) . . . . ?
C61 C56 S4 O16 -108.8(3) . . . . ?
C57 C56 S4 O16 65.7(3) . . . . ?
C61 C56 S4 C53 136.8(3) . . . . ?
C57 C56 S4 C53 -48.7(4) . . . . ?
C1 O2 Zn1 N1 -56.2(3) . . . . ?
C1 O2 Zn1 N4 58.2(3) . . . 1_545 ?
C1 O2 Zn1 O11 160.8(3) . . . 1_546 ?
C1 O2 Zn1 O12 -141.3(3) . . . 1_546 ?
C1 O2 Zn1 C28 -169.5(3) . . . 1_546 ?
C29 N1 Zn1 O2 -77.5(3) . . . . ?
C30 N1 Zn1 O2 94.6(3) . . . . ?
C29 N1 Zn1 N4 158.7(3) . . . 1_545 ?
C30 N1 Zn1 N4 -29.3(3) . . . 1_545 ?
C29 N1 Zn1 O11 57.1(3) . . . 1_546 ?
C30 N1 Zn1 O11 -130.8(3) . . . 1_546 ?
C29 N1 Zn1 O12 15.8(3) . . . 1_546 ?
C30 N1 Zn1 O12 -172.2(3) . . . 1_546 ?
C29 N1 Zn1 C28 35.0(3) . . . 1_546 ?
C30 N1 Zn1 C28 -152.9(3) . . . 1_546 ?
C14 O6 Zn2 O7 93.4(3) . . . . ?
C14 O6 Zn2 N5 -32.7(3) . . . . ?
C14 O6 Zn2 N8 -152.1(3) . . . 1_556 ?
C15 O7 Zn2 O6 175.9(3) . . . . ?
C15 O7 Zn2 N5 -47.1(3) . . . . ?
C15 O7 Zn2 N8 72.5(3) . . . 1_556 ?
C47 N5 Zn2 O6 40.0(3) . . . . ?
C48 N5 Zn2 O6 -151.5(3) . . . . ?
C47 N5 Zn2 O7 -81.1(3) . . . . ?
C48 N5 Zn2 O7 87.4(3) . . . . ?
C47 N5 Zn2 N8 156.0(3) . . . 1_556 ?
C48 N5 Zn2 N8 -35.5(3) . . . 1_556 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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 1063469'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C64 H50 Cd2 N8 O15 S2'
_chemical_formula_sum            'C64 H50 Cd2 N8 O15 S2'
_chemical_formula_weight         1460.04

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'
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                   22.7246(8)
_cell_length_b                   18.9485(7)
_cell_length_c                   13.5373(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8000(10)
_cell_angle_gamma                90.00
_cell_volume                     5816.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7221
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2952
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.866
_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            21336
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         28.30
_reflns_number_total             7221
_reflns_number_gt                5866
_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)+(0.0838P)²+7.1012P] 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         7221
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.87200(17) 0.0443(2) 1.0959(3) 0.0535(9) Uani 1 1 d . . .
H1 H 0.8946 0.0220 1.1465 0.064 Uiso 1 1 calc R . .
C2 C 0.85730(18) 0.0163(2) 1.0059(3) 0.0534(9) Uani 1 1 d . . .
H2 H 0.8670 -0.0284 0.9838 0.064 Uiso 1 1 calc R . .
C3 C 0.82058(14) 0.12282(19) 1.0142(2) 0.0396(7) Uani 1 1 d . . .
H3 H 0.8005 0.1643 0.9971 0.047 Uiso 1 1 calc R . .
C4 C 0.79710(12) 0.06011(16) 0.8565(2) 0.0311(6) Uani 1 1 d . . .
C5 C 0.79252(14) 0.11913(17) 0.7962(2) 0.0367(6) Uani 1 1 d . . .
H5 H 0.8099 0.1615 0.8170 0.044 Uiso 1 1 calc R . .
C6 C 0.76173(14) 0.11447(17) 0.7043(2) 0.0375(6) Uani 1 1 d . . .
H6 H 0.7579 0.1537 0.6631 0.045 Uiso 1 1 calc R . .
C7 C 0.73687(12) 0.05043(16) 0.6752(2) 0.0316(6) Uani 1 1 d . . .
C8 C 0.74308(14) -0.00912(17) 0.7346(2) 0.0382(7) Uani 1 1 d . . .
H8 H 0.7266 -0.0519 0.7133 0.046 Uiso 1 1 calc R . .
C9 C 0.77412(14) -0.00420(17) 0.8259(2) 0.0377(6) Uani 1 1 d . . .
H9 H 0.7794 -0.0438 0.8660 0.045 Uiso 1 1 calc R . .
C10 C 0.62385(14) 0.07158(18) 0.5844(2) 0.0376(7) Uani 1 1 d . . .
C11 C 0.58146(16) 0.02318(19) 0.6085(3) 0.0454(8) Uani 1 1 d . . .
H11 H 0.5908 -0.0245 0.6146 0.054 Uiso 1 1 calc R . .
C12 C 0.52492(16) 0.0467(2) 0.6236(3) 0.0460(8) Uani 1 1 d . . .
H12 H 0.4960 0.0149 0.6401 0.055 Uiso 1 1 calc R . .
C13 C 0.51154(13) 0.11856(18) 0.6139(2) 0.0362(6) Uani 1 1 d . . .
C14 C 0.55401(15) 0.16579(19) 0.5898(3) 0.0413(7) Uani 1 1 d . . .
H14 H 0.5447 0.2134 0.5827 0.050 Uiso 1 1 calc R . .
C15 C 0.61092(14) 0.14277(19) 0.5759(3) 0.0418(7) Uani 1 1 d . . .
H15 H 0.6400 0.1749 0.5611 0.050 Uiso 1 1 calc R . .
C16 C 0.40133(16) 0.1075(2) 0.6157(3) 0.0526(9) Uani 1 1 d . . .
H16 H 0.3963 0.0610 0.5950 0.063 Uiso 1 1 calc R . .
C17 C 0.35884(16) 0.1531(3) 0.6383(3) 0.0550(10) Uani 1 1 d . . .
H17 H 0.3188 0.1427 0.6356 0.066 Uiso 1 1 calc R . .
C18 C 0.44013(14) 0.2099(2) 0.6590(2) 0.0410(7) Uani 1 1 d . . .
H18 H 0.4676 0.2455 0.6727 0.049 Uiso 1 1 calc R . .
C19 C 0.71616(15) 0.19632(17) 1.1925(3) 0.0440(8) Uani 1 1 d . . .
C20 C 0.65105(14) 0.18253(16) 1.2067(3) 0.0381(7) Uani 1 1 d . . .
C21 C 0.60843(15) 0.19958(19) 1.1322(3) 0.0422(7) Uani 1 1 d . . .
H21 H 0.6195 0.2165 1.0717 0.051 Uiso 1 1 calc R . .
C22 C 0.54909(15) 0.19121(19) 1.1487(3) 0.0440(8) Uani 1 1 d . . .
H22 H 0.5206 0.2024 1.0986 0.053 Uiso 1 1 calc R . .
C23 C 0.53163(13) 0.16614(19) 1.2395(2) 0.0394(7) Uani 1 1 d . . .
C24 C 0.57537(15) 0.1463(2) 1.3116(3) 0.0464(8) Uani 1 1 d . . .
H24 H 0.5645 0.1274 1.3711 0.056 Uiso 1 1 calc R . .
C25 C 0.63437(14) 0.1545(2) 1.2961(3) 0.0446(8) Uani 1 1 d . . .
H25 H 0.6629 0.1413 1.3450 0.053 Uiso 1 1 calc R . .
C26 C 0.9118(3) 0.1537(2) 1.3990(3) 0.0685(13) Uani 1 1 d . . .
C27 C 0.9380(2) 0.1453(2) 1.5039(3) 0.0557(10) Uani 1 1 d . A .
C28 C 0.90567(19) 0.1642(3) 1.5814(3) 0.0596(10) Uani 1 1 d . . .
H28 H 0.8673 0.1805 1.5693 0.072 Uiso 1 1 calc R A .
C29 C 0.92971(17) 0.1591(3) 1.6774(3) 0.0540(9) Uani 1 1 d . A .
H29 H 0.9071 0.1719 1.7293 0.065 Uiso 1 1 calc R . .
C30 C 0.98650(16) 0.13546(19) 1.6981(2) 0.0444(8) Uani 1 1 d . . .
C31 C 1.0188(2) 0.1166(3) 1.6189(3) 0.0732(15) Uani 1 1 d . A .
H31 H 1.0572 0.1001 1.6305 0.088 Uiso 1 1 calc R . .
C32 C 0.9946(3) 0.1221(3) 1.5226(3) 0.0823(17) Uani 1 1 d . . .
H32 H 1.0170 0.1100 1.4701 0.099 Uiso 1 1 calc R A .
N1 N 0.84848(12) 0.11069(17) 1.1011(2) 0.0447(7) Uani 1 1 d . A .
N2 N 0.82504(11) 0.06691(14) 0.95351(19) 0.0357(5) Uani 1 1 d . . .
N3 N 0.45382(11) 0.14375(15) 0.6293(2) 0.0383(6) Uani 1 1 d . . .
N4 N 0.38302(12) 0.21681(17) 0.6660(2) 0.0437(6) Uani 1 1 d . . .
O1 O 0.71927(12) 0.09441(17) 0.49520(18) 0.0541(7) Uani 1 1 d . . .
O2 O 0.69255(12) -0.02943(15) 0.5335(2) 0.0565(7) Uani 1 1 d . . .
O3 O 0.73162(12) 0.22347(15) 1.1163(2) 0.0590(7) Uani 1 1 d . . .
O4 O 0.75081(12) 0.17872(17) 1.2650(3) 0.0638(8) Uani 1 1 d . A .
O5 O 0.8600(4) 0.1952(5) 1.3920(7) 0.108(3) Uiso 0.573(7) 1 d P A 1
O5' O 0.8638(3) 0.1465(3) 1.3814(4) 0.0439(17) Uiso 0.427(7) 1 d P A 2
O6 O 0.9500(2) 0.1658(3) 1.3281(4) 0.0562(15) Uiso 0.573(7) 1 d P A 1
O6' O 0.9076(6) 0.1117(7) 1.3409(9) 0.115(4) Uiso 0.427(7) 1 d P A 2
OW1 O 1.0000 0.0385(10) 1.2500 0.287(8) Uiso 1 2 d S . .
OW2 O 0.7312(8) 0.2489(12) 0.5129(14) 0.318(7) Uiso 1 1 d . . .
S1 S 0.69615(3) 0.04378(5) 0.56078(6) 0.03985(19) Uani 1 1 d . . .
Cd1 Cd 0.841510(10) 0.185611(14) 1.226789(16) 0.04036(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 C2 1.350(5) . ?
C1 N1 1.371(5) . ?
C1 H1 0.9300 . ?
C2 N2 1.375(4) . ?
C2 H2 0.9300 . ?
C3 N1 1.318(4) . ?
C3 N2 1.349(4) . ?
C3 H3 0.9300 . ?
C4 C9 1.379(4) . ?
C4 C5 1.384(4) . ?
C4 N2 1.427(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(4) . ?
C7 S1 1.755(3) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.384(5) . ?
C10 C11 1.385(5) . ?
C10 S1 1.775(3) . ?
C11 C12 1.388(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(5) . ?
C13 N3 1.424(4) . ?
C14 C15 1.389(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.346(6) . ?
C16 N3 1.378(4) . ?
C16 H16 0.9300 . ?
C17 N4 1.368(6) . ?
C17 H17 0.9300 . ?
C18 N4 1.314(4) . ?
C18 N3 1.358(5) . ?
C18 H18 0.9300 . ?
C19 O3 1.226(5) . ?
C19 O4 1.261(5) . ?
C19 C20 1.527(4) . ?
C20 C21 1.389(5) . ?
C20 C25 1.397(5) . ?
C21 C22 1.390(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(5) . ?
C23 C23 1.483(6) 2_657 ?
C24 C25 1.379(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 O5' 1.110(7) . ?
C26 O6' 1.118(13) . ?
C26 O6 1.356(8) . ?
C26 O5 1.414(11) . ?
C26 C27 1.512(5) . ?
C27 C32 1.366(7) . ?
C27 C28 1.367(6) . ?
C28 C29 1.380(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(6) . ?
C30 C30 1.497(6) 2_758 ?
C31 C32 1.385(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
N1 Cd1 2.230(3) . ?
N4 Cd1 2.256(3) 8_455 ?
O1 S1 1.431(3) . ?
O2 S1 1.436(3) . ?
O4 Cd1 2.162(3) . ?
O5 Cd1 2.255(10) . ?
O5' Cd1 2.246(6) . ?
O6' Cd1 2.509(12) . ?
OW2 OW2 0.94(3) 7_656 ?
Cd1 N4 2.256(3) 8_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 N1 109.5(3) . . ?
C2 C1 H1 125.3 . . ?
N1 C1 H1 125.3 . . ?
C1 C2 N2 106.4(3) . . ?
C1 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
N1 C3 N2 110.8(3) . . ?
N1 C3 H3 124.6 . . ?
N2 C3 H3 124.6 . . ?
C9 C4 C5 121.6(3) . . ?
C9 C4 N2 119.6(3) . . ?
C5 C4 N2 118.8(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 121.6(3) . . ?
C6 C7 S1 119.7(2) . . ?
C8 C7 S1 118.7(2) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C4 C9 C8 119.2(3) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C15 C10 C11 121.2(3) . . ?
C15 C10 S1 117.9(3) . . ?
C11 C10 S1 120.8(3) . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 N3 119.0(3) . . ?
C12 C13 N3 120.6(3) . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 119.3(3) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 N3 106.1(3) . . ?
C17 C16 H16 126.9 . . ?
N3 C16 H16 126.9 . . ?
C16 C17 N4 110.3(3) . . ?
C16 C17 H17 124.8 . . ?
N4 C17 H17 124.8 . . ?
N4 C18 N3 111.1(3) . . ?
N4 C18 H18 124.4 . . ?
N3 C18 H18 124.4 . . ?
O3 C19 O4 124.6(3) . . ?
O3 C19 C20 120.8(3) . . ?
O4 C19 C20 114.7(3) . . ?
C21 C20 C25 120.1(3) . . ?
C21 C20 C19 120.3(3) . . ?
C25 C20 C19 119.6(3) . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 C23 121.3(4) . 2_657 ?
C22 C23 C23 120.2(3) . 2_657 ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C20 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
O5' C26 O6' 74.0(7) . . ?
O5' C26 O6 122.4(5) . . ?
O6' C26 O6 69.6(7) . . ?
O5' C26 O5 41.5(5) . . ?
O6' C26 O5 108.5(8) . . ?
O6 C26 O5 115.3(5) . . ?
O5' C26 C27 120.6(6) . . ?
O6' C26 C27 126.5(8) . . ?
O6 C26 C27 116.9(5) . . ?
O5 C26 C27 113.3(6) . . ?
C32 C27 C28 119.3(4) . . ?
C32 C27 C26 120.9(4) . . ?
C28 C27 C26 119.7(4) . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 117.7(3) . . ?
C29 C30 C30 120.7(4) . 2_758 ?
C31 C30 C30 121.4(4) . 2_758 ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C27 C32 C31 120.6(4) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C3 N1 C1 106.3(3) . . ?
C3 N1 Cd1 121.0(2) . . ?
C1 N1 Cd1 132.2(2) . . ?
C3 N2 C2 107.0(3) . . ?
C3 N2 C4 125.8(3) . . ?
C2 N2 C4 127.0(3) . . ?
C18 N3 C16 106.6(3) . . ?
C18 N3 C13 125.7(3) . . ?
C16 N3 C13 127.7(3) . . ?
C18 N4 C17 105.8(3) . . ?
C18 N4 Cd1 123.2(3) . 8_455 ?
C17 N4 Cd1 130.8(2) . 8_455 ?
C19 O4 Cd1 110.7(3) . . ?
C26 O5 Cd1 97.0(5) . . ?
C26 O5' Cd1 108.5(4) . . ?
C26 O6' Cd1 93.2(8) . . ?
O1 S1 O2 120.32(18) . . ?
O1 S1 C7 107.80(16) . . ?
O2 S1 C7 108.30(16) . . ?
O1 S1 C10 107.18(16) . . ?
O2 S1 C10 107.19(16) . . ?
C7 S1 C10 105.06(14) . . ?
O4 Cd1 N1 105.14(12) . . ?
O4 Cd1 O5' 85.24(18) . . ?
N1 Cd1 O5' 118.56(18) . . ?
O4 Cd1 O5 83.4(3) . . ?
N1 Cd1 O5 142.2(3) . . ?
O5' Cd1 O5 24.1(2) . . ?
O4 Cd1 N4 124.41(11) . 8_556 ?
N1 Cd1 N4 100.99(11) . 8_556 ?
O5' Cd1 N4 122.44(17) . 8_556 ?
O5 Cd1 N4 103.9(3) . 8_556 ?
O4 Cd1 O6' 111.1(3) . . ?
N1 Cd1 O6' 92.6(3) . . ?
O5' Cd1 O6' 32.2(3) . . ?
O5 Cd1 O6' 50.9(4) . . ?
N4 Cd1 O6' 115.7(3) 8_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
N1 C1 C2 N2 1.3(5) . . . . ?
C9 C4 C5 C6 3.0(5) . . . . ?
N2 C4 C5 C6 -175.4(3) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C5 C6 C7 C8 -1.4(5) . . . . ?
C5 C6 C7 S1 178.4(2) . . . . ?
C6 C7 C8 C9 1.0(5) . . . . ?
S1 C7 C8 C9 -178.7(2) . . . . ?
C5 C4 C9 C8 -3.3(5) . . . . ?
N2 C4 C9 C8 175.0(3) . . . . ?
C7 C8 C9 C4 1.3(5) . . . . ?
C15 C10 C11 C12 0.5(5) . . . . ?
S1 C10 C11 C12 -178.1(3) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C11 C12 C13 N3 -179.8(3) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
N3 C13 C14 C15 179.0(3) . . . . ?
C11 C10 C15 C14 -1.4(5) . . . . ?
S1 C10 C15 C14 177.2(3) . . . . ?
C13 C14 C15 C10 1.5(5) . . . . ?
N3 C16 C17 N4 -0.1(5) . . . . ?
O3 C19 C20 C21 1.1(5) . . . . ?
O4 C19 C20 C21 -180.0(3) . . . . ?
O3 C19 C20 C25 -177.1(3) . . . . ?
O4 C19 C20 C25 1.8(5) . . . . ?
C25 C20 C21 C22 2.6(5) . . . . ?
C19 C20 C21 C22 -175.6(3) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C21 C22 C23 C24 -3.2(6) . . . . ?
C21 C22 C23 C23 172.2(3) . . . 2_657 ?
C22 C23 C24 C25 3.2(6) . . . . ?
C23 C23 C24 C25 -172.1(3) 2_657 . . . ?
C23 C24 C25 C20 -0.4(6) . . . . ?
C21 C20 C25 C24 -2.6(6) . . . . ?
C19 C20 C25 C24 175.7(3) . . . . ?
O5' C26 C27 C32 149.9(6) . . . . ?
O6' C26 C27 C32 57.6(11) . . . . ?
O6 C26 C27 C32 -26.1(7) . . . . ?
O5 C26 C27 C32 -163.9(6) . . . . ?
O5' C26 C27 C28 -33.3(7) . . . . ?
O6' C26 C27 C28 -125.6(10) . . . . ?
O6 C26 C27 C28 150.8(5) . . . . ?
O5 C26 C27 C28 12.9(7) . . . . ?
C32 C27 C28 C29 -0.8(7) . . . . ?
C26 C27 C28 C29 -177.7(4) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C28 C29 C30 C31 -0.2(7) . . . . ?
C28 C29 C30 C30 175.3(3) . . . 2_758 ?
C29 C30 C31 C32 0.6(8) . . . . ?
C30 C30 C31 C32 -175.0(4) 2_758 . . . ?
C28 C27 C32 C31 1.1(8) . . . . ?
C26 C27 C32 C31 178.0(5) . . . . ?
C30 C31 C32 C27 -1.0(9) . . . . ?
N2 C3 N1 C1 0.2(4) . . . . ?
N2 C3 N1 Cd1 -172.4(2) . . . . ?
C2 C1 N1 C3 -0.9(5) . . . . ?
C2 C1 N1 Cd1 170.5(3) . . . . ?
N1 C3 N2 C2 0.6(4) . . . . ?
N1 C3 N2 C4 175.8(3) . . . . ?
C1 C2 N2 C3 -1.1(4) . . . . ?
C1 C2 N2 C4 -176.2(3) . . . . ?
C9 C4 N2 C3 -140.8(3) . . . . ?
C5 C4 N2 C3 37.6(4) . . . . ?
C9 C4 N2 C2 33.5(5) . . . . ?
C5 C4 N2 C2 -148.1(4) . . . . ?
N4 C18 N3 C16 0.8(4) . . . . ?
N4 C18 N3 C13 179.7(3) . . . . ?
C17 C16 N3 C18 -0.4(4) . . . . ?
C17 C16 N3 C13 -179.3(3) . . . . ?
C14 C13 N3 C18 -26.3(5) . . . . ?
C12 C13 N3 C18 153.4(3) . . . . ?
C14 C13 N3 C16 152.4(4) . . . . ?
C12 C13 N3 C16 -27.9(5) . . . . ?
N3 C18 N4 C17 -0.8(4) . . . . ?
N3 C18 N4 Cd1 174.0(2) . . . 8_455 ?
C16 C17 N4 C18 0.6(5) . . . . ?
C16 C17 N4 Cd1 -173.7(3) . . . 8_455 ?
O3 C19 O4 Cd1 -10.0(5) . . . . ?
C20 C19 O4 Cd1 171.1(2) . . . . ?
O5' C26 O5 Cd1 -67.8(7) . . . . ?
O6' C26 O5 Cd1 -32.4(9) . . . . ?
O6 C26 O5 Cd1 43.2(6) . . . . ?
C27 C26 O5 Cd1 -178.3(3) . . . . ?
O6' C26 O5' Cd1 -68.3(7) . . . . ?
O6 C26 O5' Cd1 -16.0(7) . . . . ?
O5 C26 O5' Cd1 76.8(7) . . . . ?
C27 C26 O5' Cd1 168.3(3) . . . . ?
O5' C26 O6' Cd1 52.2(5) . . . . ?
O6 C26 O6' Cd1 -82.3(5) . . . . ?
O5 C26 O6' Cd1 28.6(7) . . . . ?
C27 C26 O6' Cd1 168.7(6) . . . . ?
C6 C7 S1 O1 29.2(3) . . . . ?
C8 C7 S1 O1 -151.1(2) . . . . ?
C6 C7 S1 O2 160.8(3) . . . . ?
C8 C7 S1 O2 -19.4(3) . . . . ?
C6 C7 S1 C10 -84.9(3) . . . . ?
C8 C7 S1 C10 94.9(3) . . . . ?
C15 C10 S1 O1 -26.0(3) . . . . ?
C11 C10 S1 O1 152.7(3) . . . . ?
C15 C10 S1 O2 -156.4(3) . . . . ?
C11 C10 S1 O2 22.3(3) . . . . ?
C15 C10 S1 C7 88.5(3) . . . . ?
C11 C10 S1 C7 -92.8(3) . . . . ?
C19 O4 Cd1 N1 -60.4(3) . . . . ?
C19 O4 Cd1 O5' -178.8(3) . . . . ?
C19 O4 Cd1 O5 157.1(4) . . . . ?
C19 O4 Cd1 N4 54.7(3) . . . 8_556 ?
C19 O4 Cd1 O6' -159.3(4) . . . . ?
C3 N1 Cd1 O4 67.2(3) . . . . ?
C1 N1 Cd1 O4 -103.1(4) . . . . ?
C3 N1 Cd1 O5' 160.0(3) . . . . ?
C1 N1 Cd1 O5' -10.3(4) . . . . ?
C3 N1 Cd1 O5 166.2(5) . . . . ?
C1 N1 Cd1 O5 -4.2(6) . . . . ?
C3 N1 Cd1 N4 -63.3(3) . . . 8_556 ?
C1 N1 Cd1 N4 126.4(3) . . . 8_556 ?
C3 N1 Cd1 O6' 179.9(4) . . . . ?
C1 N1 Cd1 O6' 9.6(5) . . . . ?
C26 O5' Cd1 O4 -167.3(5) . . . . ?
C26 O5' Cd1 N1 88.1(5) . . . . ?
C26 O5' Cd1 O5 -82.7(8) . . . . ?
C26 O5' Cd1 N4 -39.0(6) . . . 8_556 ?
C26 O5' Cd1 O6' 48.4(6) . . . . ?
C26 O5 Cd1 O4 141.1(5) . . . . ?
C26 O5 Cd1 N1 34.8(7) . . . . ?
C26 O5 Cd1 O5' 48.0(6) . . . . ?
C26 O5 Cd1 N4 -95.0(5) . . . 8_556 ?
C26 O5 Cd1 O6' 17.0(5) . . . . ?
C26 O6' Cd1 O4 -83.4(8) . . . . ?
C26 O6' Cd1 N1 169.3(7) . . . . ?
C26 O6' Cd1 O5' -44.8(6) . . . . ?
C26 O6' Cd1 O5 -21.5(6) . . . . ?
C26 O6' Cd1 N4 65.8(8) . . . 8_556 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.574
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.149
####################################################################### 
# 
# 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 1063470'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C60 H44 Cd2 N8 O16 S2'
_chemical_formula_sum            'C60 H44 Cd2 N8 O16 S2'
_chemical_formula_weight         1421.95

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'
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                   20.327(9)
_cell_length_b                   10.439(5)
_cell_length_c                   28.387(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.948(8)
_cell_angle_gamma                90.00
_cell_volume                     5846(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5664
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.850
_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            16488
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5664
_reflns_number_gt                3904
_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)+(0.0787P)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         5664
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.6698(3) 0.4288(6) 0.7282(2) 0.0562(17) Uani 1 1 d . . .
H1 H 0.6470 0.5007 0.7354 0.067 Uiso 1 1 calc R . .
C2 C 0.7136(3) 0.4246(6) 0.6996(2) 0.0529(16) Uani 1 1 d . . .
H2 H 0.7263 0.4949 0.6837 0.064 Uiso 1 1 calc R . .
C3 C 0.7071(3) 0.2342(6) 0.7246(2) 0.0494(15) Uani 1 1 d . . .
H3 H 0.7138 0.1466 0.7297 0.059 Uiso 1 1 calc R . .
C4 C 0.6209(3) 0.2609(5) 0.77344(18) 0.0367(12) Uani 1 1 d . . .
C5 C 0.6094(3) 0.1322(5) 0.77690(19) 0.0452(14) Uani 1 1 d . . .
H5 H 0.6314 0.0737 0.7613 0.054 Uiso 1 1 calc R . .
C6 C 0.5651(3) 0.0891(5) 0.80345(19) 0.0448(14) Uani 1 1 d . . .
H6 H 0.5573 0.0018 0.8059 0.054 Uiso 1 1 calc R . .
C7 C 0.5322(3) 0.1767(5) 0.82642(18) 0.0397(13) Uani 1 1 d . . .
C8 C 0.5443(3) 0.3066(5) 0.8231(2) 0.0480(15) Uani 1 1 d . . .
H8 H 0.5221 0.3654 0.8384 0.058 Uiso 1 1 calc R . .
C9 C 0.5894(3) 0.3488(5) 0.7972(2) 0.0488(15) Uani 1 1 d . . .
H9 H 0.5986 0.4358 0.7957 0.059 Uiso 1 1 calc R . .
C10 C 0.5206(3) 0.0916(5) 0.91761(19) 0.0387(13) Uani 1 1 d . . .
C11 C 0.5466(3) -0.0310(5) 0.9296(2) 0.0491(15) Uani 1 1 d . . .
H11 H 0.5380 -0.0967 0.9069 0.059 Uiso 1 1 calc R . .
C12 C 0.5855(3) -0.0527(5) 0.9761(2) 0.0528(16) Uani 1 1 d . . .
H12 H 0.6020 -0.1346 0.9848 0.063 Uiso 1 1 calc R . .
C13 C 0.6006(3) 0.0460(5) 1.01013(19) 0.0393(13) Uani 1 1 d . . .
C14 C 0.5752(3) 0.1685(6) 0.9972(2) 0.0523(15) Uani 1 1 d . . .
H14 H 0.5853 0.2355 1.0194 0.063 Uiso 1 1 calc R . .
C15 C 0.5349(3) 0.1896(6) 0.9512(2) 0.0522(16) Uani 1 1 d . . .
H15 H 0.5173 0.2709 0.9427 0.063 Uiso 1 1 calc R . .
C16 C 0.6557(3) 0.1044(6) 1.0972(2) 0.0519(15) Uani 1 1 d . . .
H16 H 0.6348 0.1825 1.0994 0.062 Uiso 1 1 calc R . .
C17 C 0.6869(3) -0.0778(6) 1.0705(2) 0.0479(14) Uani 1 1 d . . .
H17 H 0.6896 -0.1467 1.0502 0.058 Uiso 1 1 calc R . .
C18 C 0.7037(3) 0.0463(6) 1.1323(2) 0.0521(16) Uani 1 1 d . . .
H18 H 0.7207 0.0783 1.1634 0.063 Uiso 1 1 calc R . .
C19 C 0.9382(3) 0.1271(5) 0.6159(2) 0.0402(13) Uani 1 1 d . . .
C20 C 0.9727(3) 0.0786(5) 0.57764(18) 0.0366(12) Uani 1 1 d . . .
C21 C 1.0404(3) 0.0364(5) 0.59061(19) 0.0409(13) Uani 1 1 d . . .
H21 H 1.0649 0.0417 0.6228 0.049 Uiso 1 1 calc R . .
C22 C 1.0707(3) -0.0130(5) 0.55590(18) 0.0407(13) Uani 1 1 d . . .
H22 H 1.1155 -0.0408 0.5649 0.049 Uiso 1 1 calc R . .
C23 C 1.0342(3) -0.0217(5) 0.50688(18) 0.0353(12) Uani 1 1 d . . .
C24 C 0.9366(3) 0.0708(5) 0.52992(19) 0.0379(12) Uani 1 1 d . . .
H24 H 0.8918 0.0984 0.5217 0.045 Uiso 1 1 calc R . .
C25 C 0.7340(3) 0.6966(5) 0.4866(2) 0.0407(13) Uani 1 1 d . . .
C26 C 0.7382(3) 0.5772(6) 0.5137(2) 0.0465(14) Uani 1 1 d . . .
H26 H 0.7174 0.5041 0.4983 0.056 Uiso 1 1 calc R . .
C27 C 0.7718(3) 0.5711(5) 0.5609(2) 0.0431(14) Uani 1 1 d . . .
C28 C 0.8040(3) 0.6829(6) 0.5854(2) 0.0480(14) Uani 1 1 d . . .
H28 H 0.8277 0.6778 0.6178 0.058 Uiso 1 1 calc R . .
C29 C 0.7999(3) 0.7962(6) 0.5614(2) 0.0527(16) Uani 1 1 d . . .
H29 H 0.8202 0.8690 0.5774 0.063 Uiso 1 1 calc R . .
C30 C 0.7787(3) 0.4441(5) 0.5881(2) 0.0416(13) Uani 1 1 d . . .
N1 N 0.7369(2) 0.3027(5) 0.69708(16) 0.0461(12) Uani 1 1 d . . .
N2 N 0.6652(2) 0.3055(4) 0.74476(15) 0.0388(11) Uani 1 1 d . . .
N3 N 0.6443(2) 0.0237(4) 1.05721(16) 0.0403(11) Uani 1 1 d . . .
N4 N 0.7235(2) -0.0671(4) 1.11501(17) 0.0455(11) Uani 1 1 d . . .
O1 O 0.9738(2) 0.1439(5) 0.65816(14) 0.0601(12) Uani 1 1 d . . .
O2 O 0.8750(2) 0.1430(4) 0.60316(13) 0.0576(11) Uani 1 1 d . . .
O3 O 0.7438(2) 0.3487(4) 0.56963(14) 0.0568(11) Uani 1 1 d . . .
O4 O 0.8197(2) 0.4391(4) 0.62886(14) 0.0509(10) Uani 1 1 d . . .
O5 O 0.4448(2) 0.0036(4) 0.83634(15) 0.0643(12) Uani 1 1 d . . .
O6 O 0.4270(2) 0.2275(4) 0.86037(16) 0.0614(12) Uani 1 1 d . . .
OW1 O 0.88354(19) 0.1748(4) 0.70984(12) 0.0482(10) Uani 1 1 d . . .
OW2 O 0.9010(3) 0.2511(4) 0.80312(16) 0.0675(13) Uani 1 1 d . . .
S1 S 0.47237(7) 0.12309(15) 0.85820(5) 0.0464(4) Uani 1 1 d . . .
Cd1 Cd 0.799236(19) 0.22889(4) 0.642970(12) 0.03419(15) 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 1.343(8) . ?
C1 N2 1.382(7) . ?
C1 H1 0.9300 . ?
C2 N1 1.365(7) . ?
C2 H2 0.9300 . ?
C3 N1 1.311(7) . ?
C3 N2 1.357(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(8) . ?
C4 C9 1.384(8) . ?
C4 N2 1.430(7) . ?
C5 C6 1.381(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(8) . ?
C7 S1 1.771(6) . ?
C8 C9 1.378(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.380(8) . ?
C10 C11 1.395(8) . ?
C10 S1 1.765(5) . ?
C11 C12 1.383(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(8) . ?
C13 N3 1.435(7) . ?
C14 C15 1.383(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C18 1.358(8) . ?
C16 N3 1.386(7) . ?
C16 H16 0.9300 . ?
C17 N4 1.309(7) . ?
C17 N3 1.362(7) . ?
C17 H17 0.9300 . ?
C18 N4 1.377(7) . ?
C18 H18 0.9300 . ?
C19 O1 1.254(6) . ?
C19 O2 1.259(6) . ?
C19 C20 1.516(7) . ?
C20 C24 1.379(7) . ?
C20 C21 1.407(7) . ?
C21 C22 1.381(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.413(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.416(7) 5_756 ?
C23 C23 1.425(10) 5_756 ?
C24 C23 1.416(7) 5_756 ?
C24 H24 0.9300 . ?
C25 C29 1.373(8) 7_666 ?
C25 C25 1.416(11) 7_666 ?
C25 C26 1.456(8) . ?
C26 C27 1.350(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.433(8) . ?
C27 C30 1.524(8) . ?
C28 C29 1.358(8) . ?
C28 H28 0.9300 . ?
C29 C25 1.373(8) 7_666 ?
C29 H29 0.9300 . ?
C30 O4 1.254(6) . ?
C30 O3 1.261(7) . ?
C30 Cd1 2.708(5) . ?
N1 Cd1 2.344(4) . ?
N4 Cd1 2.294(5) 6_556 ?
O2 Cd1 2.301(4) . ?
O3 Cd1 2.457(4) . ?
O4 Cd1 2.287(4) . ?
O5 S1 1.444(4) . ?
O6 S1 1.439(4) . ?
OW1 Cd1 2.300(4) . ?
Cd1 N4 2.294(5) 6 ?

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 N2 106.5(5) . . ?
C2 C1 H1 126.7 . . ?
N2 C1 H1 126.7 . . ?
C1 C2 N1 110.6(5) . . ?
C1 C2 H2 124.7 . . ?
N1 C2 H2 124.7 . . ?
N1 C3 N2 112.3(5) . . ?
N1 C3 H3 123.8 . . ?
N2 C3 H3 123.8 . . ?
C5 C4 C9 120.5(5) . . ?
C5 C4 N2 120.1(5) . . ?
C9 C4 N2 119.4(5) . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 S1 120.0(4) . . ?
C6 C7 S1 120.0(4) . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C4 C9 H9 120.2 . . ?
C15 C10 C11 120.4(5) . . ?
C15 C10 S1 119.8(4) . . ?
C11 C10 S1 119.7(4) . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 121.3(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 N3 120.6(5) . . ?
C14 C13 N3 120.0(5) . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C10 C15 C14 120.9(5) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C18 C16 N3 106.1(5) . . ?
C18 C16 H16 126.9 . . ?
N3 C16 H16 126.9 . . ?
N4 C17 N3 112.1(5) . . ?
N4 C17 H17 124.0 . . ?
N3 C17 H17 124.0 . . ?
C16 C18 N4 110.0(5) . . ?
C16 C18 H18 125.0 . . ?
N4 C18 H18 125.0 . . ?
O1 C19 O2 124.7(5) . . ?
O1 C19 C20 118.2(5) . . ?
O2 C19 C20 117.0(5) . . ?
C24 C20 C21 119.6(5) . . ?
C24 C20 C19 119.7(5) . . ?
C21 C20 C19 120.6(5) . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 122.4(5) 5_756 . ?
C24 C23 C23 117.9(6) 5_756 5_756 ?
C22 C23 C23 119.7(6) . 5_756 ?
C20 C24 C23 121.8(5) . 5_756 ?
C20 C24 H24 119.1 . . ?
C23 C24 H24 119.1 5_756 . ?
C29 C25 C25 123.0(7) 7_666 7_666 ?
C29 C25 C26 121.5(5) 7_666 . ?
C25 C25 C26 115.5(6) 7_666 . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 C30 120.4(5) . . ?
C28 C27 C30 119.2(5) . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C25 120.2(6) . 7_666 ?
C28 C29 H29 119.9 . . ?
C25 C29 H29 119.9 7_666 . ?
O4 C30 O3 122.2(5) . . ?
O4 C30 C27 117.6(5) . . ?
O3 C30 C27 120.2(5) . . ?
O4 C30 Cd1 57.2(3) . . ?
O3 C30 Cd1 65.0(3) . . ?
C27 C30 Cd1 174.8(4) . . ?
C3 N1 C2 105.2(5) . . ?
C3 N1 Cd1 127.7(4) . . ?
C2 N1 Cd1 126.1(4) . . ?
C3 N2 C1 105.5(5) . . ?
C3 N2 C4 127.4(5) . . ?
C1 N2 C4 126.9(5) . . ?
C17 N3 C16 106.1(5) . . ?
C17 N3 C13 126.4(5) . . ?
C16 N3 C13 127.4(5) . . ?
C17 N4 C18 105.7(5) . . ?
C17 N4 Cd1 116.7(4) . 6_556 ?
C18 N4 Cd1 137.6(4) . 6_556 ?
C19 O2 Cd1 131.9(3) . . ?
C30 O3 Cd1 87.3(3) . . ?
C30 O4 Cd1 95.3(3) . . ?
O6 S1 O5 119.1(3) . . ?
O6 S1 C10 108.3(3) . . ?
O5 S1 C10 108.5(3) . . ?
O6 S1 C7 108.0(3) . . ?
O5 S1 C7 107.3(3) . . ?
C10 S1 C7 104.7(2) . . ?
O4 Cd1 N4 141.35(15) . 6 ?
O4 Cd1 O2 96.70(16) . . ?
N4 Cd1 O2 90.91(16) 6 . ?
O4 Cd1 OW1 104.45(15) . . ?
N4 Cd1 OW1 114.14(16) 6 . ?
O2 Cd1 OW1 81.71(14) . . ?
O4 Cd1 N1 87.06(16) . . ?
N4 Cd1 N1 92.61(17) 6 . ?
O2 Cd1 N1 168.94(15) . . ?
OW1 Cd1 N1 87.28(15) . . ?
O4 Cd1 O3 55.16(13) . . ?
N4 Cd1 O3 87.08(15) 6 . ?
O2 Cd1 O3 90.39(15) . . ?
OW1 Cd1 O3 157.30(15) . . ?
N1 Cd1 O3 100.25(16) . . ?
O4 Cd1 C30 27.44(15) . . ?
N4 Cd1 C30 114.46(18) 6 . ?
O2 Cd1 C30 93.97(16) . . ?
OW1 Cd1 C30 131.25(17) . . ?
N1 Cd1 C30 94.10(16) . . ?
O3 Cd1 C30 27.72(15) . . ?

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
N2 C1 C2 N1 0.3(8) . . . . ?
C9 C4 C5 C6 1.3(9) . . . . ?
N2 C4 C5 C6 -178.1(5) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C5 C6 C7 C8 -0.7(8) . . . . ?
C5 C6 C7 S1 177.1(4) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
S1 C7 C8 C9 -178.1(5) . . . . ?
C7 C8 C9 C4 1.8(9) . . . . ?
C5 C4 C9 C8 -2.3(9) . . . . ?
N2 C4 C9 C8 177.1(5) . . . . ?
C15 C10 C11 C12 1.6(9) . . . . ?
S1 C10 C11 C12 178.5(5) . . . . ?
C10 C11 C12 C13 -1.9(9) . . . . ?
C11 C12 C13 C14 0.7(9) . . . . ?
C11 C12 C13 N3 -176.3(5) . . . . ?
C12 C13 C14 C15 0.8(9) . . . . ?
N3 C13 C14 C15 177.8(5) . . . . ?
C11 C10 C15 C14 -0.1(9) . . . . ?
S1 C10 C15 C14 -177.0(5) . . . . ?
C13 C14 C15 C10 -1.1(9) . . . . ?
N3 C16 C18 N4 1.2(7) . . . . ?
O1 C19 C20 C24 -173.8(5) . . . . ?
O2 C19 C20 C24 8.7(8) . . . . ?
O1 C19 C20 C21 9.0(8) . . . . ?
O2 C19 C20 C21 -168.5(5) . . . . ?
C24 C20 C21 C22 -0.1(8) . . . . ?
C19 C20 C21 C22 177.1(5) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C21 C22 C23 C24 179.5(5) . . . 5_756 ?
C21 C22 C23 C23 0.5(9) . . . 5_756 ?
C21 C20 C24 C23 -0.4(8) . . . 5_756 ?
C19 C20 C24 C23 -177.6(5) . . . 5_756 ?
C29 C25 C26 C27 179.8(5) 7_666 . . . ?
C25 C25 C26 C27 -1.2(9) 7_666 . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C25 C26 C27 C30 -177.0(5) . . . . ?
C26 C27 C28 C29 0.9(9) . . . . ?
C30 C27 C28 C29 178.3(5) . . . . ?
C27 C28 C29 C25 -1.1(9) . . . 7_666 ?
C26 C27 C30 O4 168.2(5) . . . . ?
C28 C27 C30 O4 -9.1(8) . . . . ?
C26 C27 C30 O3 -12.0(8) . . . . ?
C28 C27 C30 O3 170.7(5) . . . . ?
C26 C27 C30 Cd1 169(4) . . . . ?
C28 C27 C30 Cd1 -8(4) . . . . ?
N2 C3 N1 C2 0.2(7) . . . . ?
N2 C3 N1 Cd1 -168.6(4) . . . . ?
C1 C2 N1 C3 -0.3(8) . . . . ?
C1 C2 N1 Cd1 168.8(4) . . . . ?
N1 C3 N2 C1 0.0(7) . . . . ?
N1 C3 N2 C4 174.8(5) . . . . ?
C2 C1 N2 C3 -0.2(7) . . . . ?
C2 C1 N2 C4 -175.0(5) . . . . ?
C5 C4 N2 C3 -10.3(9) . . . . ?
C9 C4 N2 C3 170.3(6) . . . . ?
C5 C4 N2 C1 163.4(6) . . . . ?
C9 C4 N2 C1 -16.0(8) . . . . ?
N4 C17 N3 C16 0.0(7) . . . . ?
N4 C17 N3 C13 175.8(5) . . . . ?
C18 C16 N3 C17 -0.8(7) . . . . ?
C18 C16 N3 C13 -176.4(5) . . . . ?
C12 C13 N3 C17 16.0(8) . . . . ?
C14 C13 N3 C17 -161.0(6) . . . . ?
C12 C13 N3 C16 -169.2(6) . . . . ?
C14 C13 N3 C16 13.9(8) . . . . ?
N3 C17 N4 C18 0.7(7) . . . . ?
N3 C17 N4 Cd1 -179.2(4) . . . 6_556 ?
C16 C18 N4 C17 -1.2(7) . . . . ?
C16 C18 N4 Cd1 178.7(4) . . . 6_556 ?
O1 C19 O2 Cd1 8.8(9) . . . . ?
C20 C19 O2 Cd1 -173.9(3) . . . . ?
O4 C30 O3 Cd1 -0.2(6) . . . . ?
C27 C30 O3 Cd1 -179.9(5) . . . . ?
O3 C30 O4 Cd1 0.2(6) . . . . ?
C27 C30 O4 Cd1 179.9(4) . . . . ?
C15 C10 S1 O6 -29.6(5) . . . . ?
C11 C10 S1 O6 153.4(5) . . . . ?
C15 C10 S1 O5 -160.2(5) . . . . ?
C11 C10 S1 O5 22.8(5) . . . . ?
C15 C10 S1 C7 85.4(5) . . . . ?
C11 C10 S1 C7 -91.5(5) . . . . ?
C8 C7 S1 O6 21.7(5) . . . . ?
C6 C7 S1 O6 -156.1(4) . . . . ?
C8 C7 S1 O5 151.2(4) . . . . ?
C6 C7 S1 O5 -26.6(5) . . . . ?
C8 C7 S1 C10 -93.6(5) . . . . ?
C6 C7 S1 C10 88.6(5) . . . . ?
C30 O4 Cd1 N4 -14.2(5) . . . 6 ?
C30 O4 Cd1 O2 85.7(3) . . . . ?
C30 O4 Cd1 OW1 168.8(3) . . . . ?
C30 O4 Cd1 N1 -104.7(3) . . . . ?
C30 O4 Cd1 O3 -0.1(3) . . . . ?
C19 O2 Cd1 O4 80.9(5) . . . . ?
C19 O2 Cd1 N4 -137.0(5) . . . 6 ?
C19 O2 Cd1 OW1 -22.8(5) . . . . ?
C19 O2 Cd1 N1 -28.4(12) . . . . ?
C19 O2 Cd1 O3 135.9(5) . . . . ?
C19 O2 Cd1 C30 108.4(5) . . . . ?
C3 N1 Cd1 O4 -177.2(5) . . . . ?
C2 N1 Cd1 O4 16.1(5) . . . . ?
C3 N1 Cd1 N4 41.5(5) . . . 6 ?
C2 N1 Cd1 N4 -125.2(5) . . . 6 ?
C3 N1 Cd1 O2 -67.0(11) . . . . ?
C2 N1 Cd1 O2 126.4(8) . . . . ?
C3 N1 Cd1 OW1 -72.6(5) . . . . ?
C2 N1 Cd1 OW1 120.8(5) . . . . ?
C3 N1 Cd1 O3 129.0(5) . . . . ?
C2 N1 Cd1 O3 -37.7(5) . . . . ?
C3 N1 Cd1 C30 156.2(5) . . . . ?
C2 N1 Cd1 C30 -10.4(5) . . . . ?
C30 O3 Cd1 O4 0.1(3) . . . . ?
C30 O3 Cd1 N4 171.3(4) . . . 6 ?
C30 O3 Cd1 O2 -97.8(3) . . . . ?
C30 O3 Cd1 OW1 -28.7(6) . . . . ?
C30 O3 Cd1 N1 79.2(4) . . . . ?
O3 C30 Cd1 O4 -179.8(6) . . . . ?
C27 C30 Cd1 O4 -1(4) . . . . ?
O4 C30 Cd1 N4 170.3(3) . . . 6 ?
O3 C30 Cd1 N4 -9.6(4) . . . 6 ?
C27 C30 Cd1 N4 170(4) . . . 6 ?
O4 C30 Cd1 O2 -96.9(3) . . . . ?
O3 C30 Cd1 O2 83.3(3) . . . . ?
C27 C30 Cd1 O2 -98(4) . . . . ?
O4 C30 Cd1 OW1 -14.4(4) . . . . ?
O3 C30 Cd1 OW1 165.7(3) . . . . ?
C27 C30 Cd1 OW1 -15(4) . . . . ?
O4 C30 Cd1 N1 75.5(3) . . . . ?
O3 C30 Cd1 N1 -104.3(3) . . . . ?
C27 C30 Cd1 N1 75(4) . . . . ?
O4 C30 Cd1 O3 179.8(6) . . . . ?
C27 C30 Cd1 O3 179(100) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.142
####################################################################### 
# 
# 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 1063471'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C33 H29 Cd N5 O8 S'
_chemical_formula_sum            'C33 H29 Cd N5 O8 S'
_chemical_formula_weight         768.07

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'
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   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                   10.8259(6)
_cell_length_b                   19.6449(10)
_cell_length_c                   16.2870(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9870(10)
_cell_angle_gamma                90.00
_cell_volume                     3463.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8571
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.870
_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            25309
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         28.30
_reflns_number_total             8571
_reflns_number_gt                6408
_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)+(0.0631P)²+1.3208P] 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         8571
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.9077(3) 0.8043(2) 0.7412(2) 0.0492(9) Uani 1 1 d . . .
C2 C 0.9107(4) 0.7351(2) 0.7436(2) 0.0610(11) Uani 1 1 d . . .
H031 H 0.8718 0.7123 0.7860 0.073 Uiso 1 1 calc R . .
C3 C 0.9717(4) 0.6974(2) 0.6829(2) 0.0576(10) Uani 1 1 d . . .
H020 H 0.9713 0.6501 0.6855 0.069 Uiso 1 1 calc R . .
C4 C 1.0309(3) 0.72862(18) 0.6211(2) 0.0434(8) Uani 1 1 d . . .
C5 C 1.0322(3) 0.80124(19) 0.6170(2) 0.0478(8) Uani 1 1 d . . .
C6 C 0.9693(3) 0.83949(19) 0.6777(2) 0.0503(8) Uani 1 1 d . . .
C7 C 0.9694(5) 0.9112(2) 0.6689(4) 0.0779(14) Uani 1 1 d . . .
H036 H 0.9274 0.9376 0.7067 0.093 Uiso 1 1 calc R . .
C8 C 1.0291(5) 0.9421(3) 0.6072(4) 0.105(2) Uani 1 1 d . . .
H043 H 1.0288 0.9893 0.6040 0.126 Uiso 1 1 calc R . .
C9 C 1.0911(6) 0.9044(3) 0.5482(4) 0.109(2) Uani 1 1 d . . .
H044 H 1.1319 0.9266 0.5061 0.131 Uiso 1 1 calc R . .
C10 C 1.0921(4) 0.8359(3) 0.5520(3) 0.0783(14) Uani 1 1 d . . .
H041 H 1.1323 0.8111 0.5118 0.094 Uiso 1 1 calc R . .
C11 C 0.8344(4) 0.8389(2) 0.8079(2) 0.0587(11) Uani 1 1 d . . .
C12 C 1.0897(3) 0.68598(18) 0.5556(2) 0.0440(8) Uani 1 1 d . . .
C13 C 0.7837(3) 1.03375(16) 0.9657(2) 0.0408(7) Uani 1 1 d . . .
H024 H 0.7416 1.0457 0.9176 0.049 Uiso 1 1 calc R . .
C14 C 0.8560(3) 0.97659(18) 1.0673(2) 0.0424(7) Uani 1 1 d . . .
H030 H 0.8725 0.9408 1.1032 0.051 Uiso 1 1 calc R . .
C15 C 0.8996(3) 1.04093(17) 1.0760(2) 0.0442(7) Uani 1 1 d . . .
H017 H 0.9516 1.0571 1.1177 0.053 Uiso 1 1 calc R . .
C16 C 0.8729(3) 1.14724(16) 0.9915(2) 0.0391(7) Uani 1 1 d . . .
C17 C 0.7757(3) 1.18665(18) 0.9645(2) 0.0515(9) Uani 1 1 d . . .
H3 H 0.6962 1.1688 0.9616 0.062 Uiso 1 1 calc R . .
C18 C 0.7977(4) 1.25310(19) 0.9415(3) 0.0560(10) Uani 1 1 d . . .
H021 H 0.7331 1.2802 0.9221 0.067 Uiso 1 1 calc R . .
C19 C 0.9155(3) 1.27929(16) 0.9475(2) 0.0440(8) Uani 1 1 d . . .
C20 C 1.0119(3) 1.24015(18) 0.9766(3) 0.0571(10) Uani 1 1 d . . .
H035 H 1.0909 1.2584 0.9811 0.069 Uiso 1 1 calc R . .
C21 C 0.9903(3) 1.17354(18) 0.9991(3) 0.0543(9) Uani 1 1 d . . .
H027 H 1.0547 1.1466 1.0193 0.065 Uiso 1 1 calc R . .
C22 C 0.9538(4) 1.40648(17) 1.0164(2) 0.0472(8) Uani 1 1 d . . .
C23 C 0.8498(4) 1.4330(2) 1.0509(3) 0.0598(10) Uani 1 1 d . . .
H102 H 0.7739 1.4304 1.0234 0.072 Uiso 1 1 calc R . .
C24 C 0.8596(4) 1.4636(2) 1.1273(3) 0.0597(10) Uani 1 1 d . . .
H101 H 0.7901 1.4825 1.1511 0.072 Uiso 1 1 calc R . .
C25 C 0.9724(3) 1.46613(16) 1.1681(2) 0.0432(7) Uani 1 1 d . . .
C26 C 1.0763(3) 1.43959(19) 1.1332(2) 0.0515(9) Uani 1 1 d . . .
H104 H 1.1518 1.4413 1.1611 0.062 Uiso 1 1 calc R . .
C27 C 1.0677(4) 1.4102(2) 1.0558(2) 0.0530(9) Uani 1 1 d . . .
H103 H 1.1378 1.3932 1.0308 0.064 Uiso 1 1 calc R . .
C28 C 0.8942(4) 1.4960(3) 1.3075(3) 0.0796(16) Uani 1 1 d . . .
H113 H 0.8169 1.4754 1.3049 0.096 Uiso 1 1 calc R . .
C29 C 0.9426(4) 1.5309(3) 1.3703(3) 0.0757(14) Uani 1 1 d . . .
H345 H 0.9030 1.5388 1.4196 0.091 Uiso 1 1 calc R . .
C30 C 1.0778(3) 1.53146(18) 1.27827(19) 0.0437(7) Uani 1 1 d . . .
H112 H 1.1506 1.5392 1.2502 0.052 Uiso 1 1 calc R . .
C31 C 0.6735(14) 0.3198(8) 0.2608(10) 0.271(10) Uani 1 1 d . . .
H23 H 0.7318 0.3084 0.3011 0.326 Uiso 1 1 calc R . .
C32 C 0.7018(12) 0.2122(7) 0.2196(6) 0.214(5) Uani 1 1 d . . .
H24A H 0.6741 0.1818 0.1769 0.321 Uiso 1 1 calc R . .
H24B H 0.6827 0.1931 0.2721 0.321 Uiso 1 1 calc R . .
H24C H 0.7895 0.2185 0.2160 0.321 Uiso 1 1 calc R . .
C33 C 0.541(3) 0.2838(11) 0.1533(13) 0.69(4) Uani 1 1 d . . .
H25A H 0.5366 0.2444 0.1186 1.033 Uiso 1 1 calc R . .
H25B H 0.5535 0.3236 0.1203 1.033 Uiso 1 1 calc R . .
H25C H 0.4651 0.2883 0.1826 1.033 Uiso 1 1 calc R . .
N1 N 0.7840(2) 0.97237(13) 0.99738(16) 0.0397(6) Uani 1 1 d . . .
N2 N 0.8519(2) 1.07721(13) 1.01140(17) 0.0390(6) Uani 1 1 d . . .
N3 N 0.9818(3) 1.49664(15) 1.24725(17) 0.0458(7) Uani 1 1 d . . .
N4 N 1.0576(3) 1.55347(15) 1.35259(16) 0.0440(6) Uani 1 1 d . . .
N5 N 0.6408(11) 0.2766(4) 0.2102(5) 0.181(4) Uani 1 1 d . . .
O1 O 0.8519(3) 0.90005(18) 0.8248(2) 0.0768(10) Uani 1 1 d . . .
O2 O 0.7576(3) 0.80368(17) 0.8457(2) 0.0819(10) Uani 1 1 d . . .
O3 O 1.0223(2) 0.64818(17) 0.51376(19) 0.0707(9) Uani 1 1 d . . .
O4 O 1.2028(2) 0.68879(18) 0.5452(2) 0.0809(10) Uani 1 1 d . . .
O5 O 0.8341(3) 1.38976(13) 0.87800(18) 0.0683(8) Uani 1 1 d . . .
O6 O 1.0608(3) 1.36846(15) 0.88250(18) 0.0699(9) Uani 1 1 d . . .
O7 O 0.6299(13) 0.3786(5) 0.2591(6) 0.279(7) Uani 1 1 d . . .
OW1 O 0.6501(9) 0.5754(7) 0.7342(5) 0.295(5) Uani 1 1 d . . .
S1 S 0.94216(10) 1.36496(5) 0.92018(6) 0.0524(2) Uani 1 1 d . . .
Cd1 Cd 0.68829(2) 0.884862(11) 0.931679(13) 0.03437(8) 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 1.362(6) . ?
C1 C6 1.419(5) . ?
C1 C11 1.517(5) . ?
C2 C3 1.409(5) . ?
C2 H031 0.9300 . ?
C3 C4 1.351(5) . ?
C3 H020 0.9300 . ?
C4 C5 1.428(5) . ?
C4 C12 1.506(4) . ?
C5 C10 1.424(6) . ?
C5 C6 1.425(5) . ?
C6 C7 1.415(6) . ?
C7 C8 1.348(8) . ?
C7 H036 0.9300 . ?
C8 C9 1.395(8) . ?
C8 H043 0.9300 . ?
C9 C10 1.346(7) . ?
C9 H044 0.9300 . ?
C10 H041 0.9300 . ?
C11 O1 1.246(5) . ?
C11 O2 1.252(5) . ?
C11 Cd1 2.737(4) . ?
C12 O3 1.238(4) . ?
C12 O4 1.239(4) . ?
C12 Cd1 2.688(3) 4_675 ?
C13 N1 1.311(4) . ?
C13 N2 1.345(4) . ?
C13 H024 0.9300 . ?
C14 C15 1.356(5) . ?
C14 N1 1.371(4) . ?
C14 H030 0.9300 . ?
C15 N2 1.366(4) . ?
C15 H017 0.9300 . ?
C16 C17 1.373(5) . ?
C16 C21 1.376(5) . ?
C16 N2 1.433(4) . ?
C17 C18 1.380(5) . ?
C17 H3 0.9300 . ?
C18 C19 1.377(5) . ?
C18 H021 0.9300 . ?
C19 C20 1.374(5) . ?
C19 S1 1.766(3) . ?
C20 C21 1.380(5) . ?
C20 H035 0.9300 . ?
C21 H027 0.9300 . ?
C22 C23 1.369(6) . ?
C22 C27 1.382(5) . ?
C22 S1 1.769(4) . ?
C23 C24 1.384(5) . ?
C23 H102 0.9300 . ?
C24 C25 1.381(5) . ?
C24 H101 0.9300 . ?
C25 C26 1.372(5) . ?
C25 N3 1.424(4) . ?
C26 C27 1.387(5) . ?
C26 H104 0.9300 . ?
C27 H103 0.9300 . ?
C28 C29 1.332(6) . ?
C28 N3 1.377(5) . ?
C28 H113 0.9300 . ?
C29 N4 1.356(5) . ?
C29 H345 0.9300 . ?
C30 N4 1.307(4) . ?
C30 N3 1.336(4) . ?
C30 H112 0.9300 . ?
C31 N5 1.230(12) . ?
C31 O7 1.248(19) . ?
C31 H23 0.9300 . ?
C32 N5 1.436(12) . ?
C32 H24A 0.9600 . ?
C32 H24B 0.9600 . ?
C32 H24C 0.9600 . ?
C33 N5 1.42(2) . ?
C33 H25A 0.9600 . ?
C33 H25B 0.9600 . ?
C33 H25C 0.9600 . ?
N1 Cd1 2.266(3) . ?
N4 Cd1 2.251(3) 4_686 ?
O1 Cd1 2.522(3) . ?
O2 Cd1 2.259(3) . ?
O3 Cd1 2.350(2) 4_675 ?
O4 Cd1 2.351(3) 4_675 ?
O5 S1 1.431(3) . ?
O6 S1 1.435(3) . ?
Cd1 N4 2.251(3) 4_585 ?
Cd1 O3 2.350(3) 4_576 ?
Cd1 O4 2.351(3) 4_576 ?
Cd1 C12 2.688(3) 4_576 ?

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 119.7(3) . . ?
C2 C1 C11 116.1(4) . . ?
C6 C1 C11 124.2(4) . . ?
C1 C2 C3 121.1(4) . . ?
C1 C2 H031 119.5 . . ?
C3 C2 H031 119.5 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H020 119.4 . . ?
C2 C3 H020 119.4 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 C12 119.1(3) . . ?
C5 C4 C12 121.2(3) . . ?
C10 C5 C6 119.5(4) . . ?
C10 C5 C4 121.2(3) . . ?
C6 C5 C4 119.3(3) . . ?
C7 C6 C1 124.0(3) . . ?
C7 C6 C5 117.0(4) . . ?
C1 C6 C5 119.1(3) . . ?
C8 C7 C6 121.6(4) . . ?
C8 C7 H036 119.2 . . ?
C6 C7 H036 119.2 . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H043 119.4 . . ?
C9 C8 H043 119.4 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H044 119.9 . . ?
C8 C9 H044 119.9 . . ?
C9 C10 C5 120.6(4) . . ?
C9 C10 H041 119.7 . . ?
C5 C10 H041 119.7 . . ?
O1 C11 O2 121.6(3) . . ?
O1 C11 C1 120.7(4) . . ?
O2 C11 C1 117.7(4) . . ?
O1 C11 Cd1 66.8(2) . . ?
O2 C11 Cd1 54.76(19) . . ?
C1 C11 Cd1 172.4(3) . . ?
O3 C12 O4 121.7(3) . . ?
O3 C12 C4 118.1(3) . . ?
O4 C12 C4 120.2(3) . . ?
O3 C12 Cd1 60.92(17) . 4_675 ?
O4 C12 Cd1 60.95(18) . 4_675 ?
C4 C12 Cd1 176.4(3) . 4_675 ?
N1 C13 N2 111.6(3) . . ?
N1 C13 H024 124.2 . . ?
N2 C13 H024 124.2 . . ?
C15 C14 N1 109.6(3) . . ?
C15 C14 H030 125.2 . . ?
N1 C14 H030 125.2 . . ?
C14 C15 N2 106.2(3) . . ?
C14 C15 H017 126.9 . . ?
N2 C15 H017 126.9 . . ?
C17 C16 C21 121.3(3) . . ?
C17 C16 N2 119.4(3) . . ?
C21 C16 N2 119.4(3) . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H3 120.5 . . ?
C18 C17 H3 120.5 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H021 120.1 . . ?
C17 C18 H021 120.1 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 S1 119.6(3) . . ?
C18 C19 S1 119.6(3) . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H035 120.3 . . ?
C21 C20 H035 120.3 . . ?
C16 C21 C20 119.5(3) . . ?
C16 C21 H027 120.3 . . ?
C20 C21 H027 120.3 . . ?
C23 C22 C27 121.5(3) . . ?
C23 C22 S1 119.5(3) . . ?
C27 C22 S1 119.0(3) . . ?
C22 C23 C24 118.8(4) . . ?
C22 C23 H102 120.6 . . ?
C24 C23 H102 120.6 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H101 119.9 . . ?
C23 C24 H101 119.9 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 N3 119.3(3) . . ?
C24 C25 N3 120.0(3) . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H104 120.3 . . ?
C27 C26 H104 120.3 . . ?
C22 C27 C26 119.3(4) . . ?
C22 C27 H103 120.4 . . ?
C26 C27 H103 120.4 . . ?
C29 C28 N3 106.0(3) . . ?
C29 C28 H113 127.0 . . ?
N3 C28 H113 127.0 . . ?
C28 C29 N4 110.8(3) . . ?
C28 C29 H345 124.6 . . ?
N4 C29 H345 124.6 . . ?
N4 C30 N3 112.2(3) . . ?
N4 C30 H112 123.9 . . ?
N3 C30 H112 123.9 . . ?
N5 C31 O7 121.2(18) . . ?
N5 C31 H23 119.4 . . ?
O7 C31 H23 119.4 . . ?
N5 C32 H24A 109.5 . . ?
N5 C32 H24B 109.5 . . ?
H24A C32 H24B 109.5 . . ?
N5 C32 H24C 109.5 . . ?
H24A C32 H24C 109.5 . . ?
H24B C32 H24C 109.5 . . ?
N5 C33 H25A 109.5 . . ?
N5 C33 H25B 109.5 . . ?
H25A C33 H25B 109.5 . . ?
N5 C33 H25C 109.5 . . ?
H25A C33 H25C 109.5 . . ?
H25B C33 H25C 109.5 . . ?
C13 N1 C14 105.6(3) . . ?
C13 N1 Cd1 120.9(2) . . ?
C14 N1 Cd1 133.4(2) . . ?
C13 N2 C15 107.0(3) . . ?
C13 N2 C16 124.9(3) . . ?
C15 N2 C16 128.0(3) . . ?
C30 N3 C28 106.0(3) . . ?
C30 N3 C25 127.0(3) . . ?
C28 N3 C25 127.0(3) . . ?
C30 N4 C29 104.9(3) . . ?
C30 N4 Cd1 126.4(2) . 4_686 ?
C29 N4 Cd1 128.6(2) . 4_686 ?
C31 N5 C33 125.2(15) . . ?
C31 N5 C32 114.2(13) . . ?
C33 N5 C32 120.1(11) . . ?
C11 O1 Cd1 86.2(3) . . ?
C11 O2 Cd1 98.3(3) . . ?
C12 O3 Cd1 91.7(2) . 4_675 ?
C12 O4 Cd1 91.6(2) . 4_675 ?
O5 S1 O6 120.6(2) . . ?
O5 S1 C19 108.03(17) . . ?
O6 S1 C19 107.76(18) . . ?
O5 S1 C22 108.26(19) . . ?
O6 S1 C22 107.83(18) . . ?
C19 S1 C22 103.03(16) . . ?
N4 Cd1 O2 103.73(12) 4_585 . ?
N4 Cd1 N1 98.04(10) 4_585 . ?
O2 Cd1 N1 132.39(12) . . ?
N4 Cd1 O3 89.70(10) 4_585 4_576 ?
O2 Cd1 O3 115.03(13) . 4_576 ?
N1 Cd1 O3 106.79(11) . 4_576 ?
N4 Cd1 O4 144.50(10) 4_585 4_576 ?
O2 Cd1 O4 91.99(13) . 4_576 ?
N1 Cd1 O4 94.12(12) . 4_576 ?
O3 Cd1 O4 54.82(9) 4_576 4_576 ?
N4 Cd1 O1 89.05(11) 4_585 . ?
O2 Cd1 O1 53.92(12) . . ?
N1 Cd1 O1 85.15(9) . . ?
O3 Cd1 O1 168.05(11) 4_576 . ?
O4 Cd1 O1 125.27(11) 4_576 . ?
N4 Cd1 C12 117.05(11) 4_585 4_576 ?
O2 Cd1 C12 103.91(12) . 4_576 ?
N1 Cd1 C12 102.84(10) . 4_576 ?
O3 Cd1 C12 27.41(10) 4_576 4_576 ?
O4 Cd1 C12 27.45(10) 4_576 4_576 ?
O1 Cd1 C12 150.70(11) . 4_576 ?
N4 Cd1 C11 96.97(11) 4_585 . ?
O2 Cd1 C11 26.91(13) . . ?
N1 Cd1 C11 109.43(12) . . ?
O3 Cd1 C11 141.76(14) 4_576 . ?
O4 Cd1 C11 110.18(12) 4_576 . ?
O1 Cd1 C11 27.01(12) . . ?
C12 Cd1 C11 128.64(13) 4_576 . ?

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 -1.4(6) . . . . ?
C11 C1 C2 C3 177.4(4) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C2 C3 C4 C12 -177.2(4) . . . . ?
C3 C4 C5 C10 -179.1(4) . . . . ?
C12 C4 C5 C10 -1.7(6) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C12 C4 C5 C6 176.4(3) . . . . ?
C2 C1 C6 C7 178.7(4) . . . . ?
C11 C1 C6 C7 -0.1(6) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
C11 C1 C6 C5 -178.1(3) . . . . ?
C10 C5 C6 C7 0.5(6) . . . . ?
C4 C5 C6 C7 -177.6(4) . . . . ?
C10 C5 C6 C1 178.7(4) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C1 C6 C7 C8 -179.7(5) . . . . ?
C5 C6 C7 C8 -1.7(7) . . . . ?
C6 C7 C8 C9 1.4(10) . . . . ?
C7 C8 C9 C10 0.1(11) . . . . ?
C8 C9 C10 C5 -1.3(10) . . . . ?
C6 C5 C10 C9 0.9(7) . . . . ?
C4 C5 C10 C9 179.0(5) . . . . ?
C2 C1 C11 O1 160.7(4) . . . . ?
C6 C1 C11 O1 -20.5(6) . . . . ?
C2 C1 C11 O2 -18.3(5) . . . . ?
C6 C1 C11 O2 160.5(4) . . . . ?
C2 C1 C11 Cd1 -16(2) . . . . ?
C6 C1 C11 Cd1 162.5(17) . . . . ?
C3 C4 C12 O3 60.9(5) . . . . ?
C5 C4 C12 O3 -116.4(4) . . . . ?
C3 C4 C12 O4 -118.5(4) . . . . ?
C5 C4 C12 O4 64.2(5) . . . . ?
C3 C4 C12 Cd1 134(4) . . . 4_675 ?
C5 C4 C12 Cd1 -43(4) . . . 4_675 ?
N1 C14 C15 N2 1.1(4) . . . . ?
C21 C16 C17 C18 2.6(6) . . . . ?
N2 C16 C17 C18 -176.8(3) . . . . ?
C16 C17 C18 C19 -1.2(6) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C17 C18 C19 S1 -178.6(3) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
S1 C19 C20 C21 179.0(3) . . . . ?
C17 C16 C21 C20 -2.2(6) . . . . ?
N2 C16 C21 C20 177.2(3) . . . . ?
C19 C20 C21 C16 0.5(6) . . . . ?
C27 C22 C23 C24 -0.6(6) . . . . ?
S1 C22 C23 C24 178.1(3) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C23 C24 C25 C26 1.1(6) . . . . ?
C23 C24 C25 N3 -179.0(4) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
N3 C25 C26 C27 -179.6(3) . . . . ?
C23 C22 C27 C26 2.0(6) . . . . ?
S1 C22 C27 C26 -176.7(3) . . . . ?
C25 C26 C27 C22 -1.8(6) . . . . ?
N3 C28 C29 N4 -0.3(7) . . . . ?
N2 C13 N1 C14 0.1(4) . . . . ?
N2 C13 N1 Cd1 -176.05(19) . . . . ?
C15 C14 N1 C13 -0.8(4) . . . . ?
C15 C14 N1 Cd1 174.7(2) . . . . ?
N1 C13 N2 C15 0.6(4) . . . . ?
N1 C13 N2 C16 177.8(3) . . . . ?
C14 C15 N2 C13 -1.0(4) . . . . ?
C14 C15 N2 C16 -178.2(3) . . . . ?
C17 C16 N2 C13 44.4(5) . . . . ?
C21 C16 N2 C13 -135.0(4) . . . . ?
C17 C16 N2 C15 -138.9(4) . . . . ?
C21 C16 N2 C15 41.7(5) . . . . ?
N4 C30 N3 C28 -0.7(5) . . . . ?
N4 C30 N3 C25 179.5(3) . . . . ?
C29 C28 N3 C30 0.6(6) . . . . ?
C29 C28 N3 C25 -179.7(4) . . . . ?
C26 C25 N3 C30 33.6(5) . . . . ?
C24 C25 N3 C30 -146.2(4) . . . . ?
C26 C25 N3 C28 -146.1(4) . . . . ?
C24 C25 N3 C28 34.1(6) . . . . ?
N3 C30 N4 C29 0.5(5) . . . . ?
N3 C30 N4 Cd1 -179.5(2) . . . 4_686 ?
C28 C29 N4 C30 -0.1(6) . . . . ?
C28 C29 N4 Cd1 179.9(4) . . . 4_686 ?
O7 C31 N5 C33 -10(3) . . . . ?
O7 C31 N5 C32 178.6(15) . . . . ?
O2 C11 O1 Cd1 -0.6(4) . . . . ?
C1 C11 O1 Cd1 -179.6(3) . . . . ?
O1 C11 O2 Cd1 0.7(5) . . . . ?
C1 C11 O2 Cd1 179.7(3) . . . . ?
O4 C12 O3 Cd1 -4.6(4) . . . 4_675 ?
C4 C12 O3 Cd1 176.0(3) . . . 4_675 ?
O3 C12 O4 Cd1 4.6(4) . . . 4_675 ?
C4 C12 O4 Cd1 -176.1(3) . . . 4_675 ?
C20 C19 S1 O5 169.3(3) . . . . ?
C18 C19 S1 O5 -12.5(4) . . . . ?
C20 C19 S1 O6 37.6(4) . . . . ?
C18 C19 S1 O6 -144.2(3) . . . . ?
C20 C19 S1 C22 -76.3(3) . . . . ?
C18 C19 S1 C22 101.9(3) . . . . ?
C23 C22 S1 O5 23.7(4) . . . . ?
C27 C22 S1 O5 -157.6(3) . . . . ?
C23 C22 S1 O6 155.6(3) . . . . ?
C27 C22 S1 O6 -25.6(4) . . . . ?
C23 C22 S1 C19 -90.6(3) . . . . ?
C27 C22 S1 C19 88.1(3) . . . . ?
C11 O2 Cd1 N4 78.2(3) . . . 4_585 ?
C11 O2 Cd1 N1 -36.5(3) . . . . ?
C11 O2 Cd1 O3 174.4(2) . . . 4_576 ?
C11 O2 Cd1 O4 -134.0(3) . . . 4_576 ?
C11 O2 Cd1 O1 -0.3(2) . . . . ?
C11 O2 Cd1 C12 -159.0(3) . . . 4_576 ?
C13 N1 Cd1 N4 -21.8(3) . . . 4_585 ?
C14 N1 Cd1 N4 163.3(3) . . . 4_585 ?
C13 N1 Cd1 O2 95.2(3) . . . . ?
C14 N1 Cd1 O2 -79.7(3) . . . . ?
C13 N1 Cd1 O3 -113.9(2) . . . 4_576 ?
C14 N1 Cd1 O3 71.2(3) . . . 4_576 ?
C13 N1 Cd1 O4 -168.3(3) . . . 4_576 ?
C14 N1 Cd1 O4 16.8(3) . . . 4_576 ?
C13 N1 Cd1 O1 66.6(3) . . . . ?
C14 N1 Cd1 O1 -108.3(3) . . . . ?
C13 N1 Cd1 C12 -142.0(2) . . . 4_576 ?
C14 N1 Cd1 C12 43.1(3) . . . 4_576 ?
C13 N1 Cd1 C11 78.6(3) . . . . ?
C14 N1 Cd1 C11 -96.3(3) . . . . ?
C11 O1 Cd1 N4 -107.5(2) . . . 4_585 ?
C11 O1 Cd1 O2 0.3(2) . . . . ?
C11 O1 Cd1 N1 154.4(2) . . . . ?
C11 O1 Cd1 O3 -23.4(6) . . . 4_576 ?
C11 O1 Cd1 O4 62.8(3) . . . 4_576 ?
C11 O1 Cd1 C12 46.7(3) . . . 4_576 ?
O1 C11 Cd1 N4 73.9(2) . . . 4_585 ?
O2 C11 Cd1 N4 -106.7(3) . . . 4_585 ?
C1 C11 Cd1 N4 -108.9(19) . . . 4_585 ?
O1 C11 Cd1 O2 -179.4(4) . . . . ?
C1 C11 Cd1 O2 -2.2(18) . . . . ?
O1 C11 Cd1 N1 -27.2(3) . . . . ?
O2 C11 Cd1 N1 152.2(3) . . . . ?
C1 C11 Cd1 N1 150.0(19) . . . . ?
O1 C11 Cd1 O3 172.4(2) . . . 4_576 ?
O2 C11 Cd1 O3 -8.3(4) . . . 4_576 ?
C1 C11 Cd1 O3 -10(2) . . . 4_576 ?
O1 C11 Cd1 O4 -129.3(2) . . . 4_576 ?
O2 C11 Cd1 O4 50.0(3) . . . 4_576 ?
C1 C11 Cd1 O4 47.9(19) . . . 4_576 ?
O2 C11 Cd1 O1 179.4(4) . . . . ?
C1 C11 Cd1 O1 177(2) . . . . ?
O1 C11 Cd1 C12 -152.9(2) . . . 4_576 ?
O2 C11 Cd1 C12 26.5(3) . . . 4_576 ?
C1 C11 Cd1 C12 24(2) . . . 4_576 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.111
