# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1435795'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H40 N4 O8 S8 Zn2'
_chemical_formula_weight         1092.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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'
N N 0.0061 0.0033 '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/c

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

_cell_length_a                   12.7654(5)
_cell_length_b                   10.2407(5)
_cell_length_c                   17.5769(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.157(3)
_cell_angle_gamma                90.00
_cell_volume                     2284.51(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10740
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      27.50


_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03


_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.471


_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  1.000


_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       'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            10740
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5047
_reflns_number_gt                3642
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)





_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)+(0.0848P)²+0.6073P] 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         5047
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_restrained_S_all      0.845
_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
Zn1 Zn 0.63905(3) 0.04296(4) 0.516904(18) 0.04133(14) Uani 1 1 d . . .
S11 S 0.74638(7) -0.06998(8) 0.44015(5) 0.0458(2) Uani 1 1 d . . .
C12 C 0.8287(2) 0.0635(3) 0.45237(16) 0.0381(7) Uani 1 1 d . . .
S13 S 0.79084(6) 0.18857(9) 0.50908(4) 0.0473(2) Uani 1 1 d . . .
N14 N 0.9178(2) 0.0704(3) 0.42018(14) 0.0453(6) Uani 1 1 d . . .
C21 C 0.9892(3) 0.1820(4) 0.4337(2) 0.0600(10) Uani 1 1 d . . .
H21A H 0.9717 0.2471 0.3950 0.090 Uiso 1 1 calc R . .
H21B H 1.0605 0.1536 0.4316 0.090 Uiso 1 1 calc R . .
H21C H 0.9821 0.2185 0.4832 0.090 Uiso 1 1 calc R . .
C31 C 0.9551(3) -0.0348(3) 0.3729(2) 0.0531(9) Uani 1 1 d . . .
H31A H 0.9008 -0.1012 0.3649 0.064 Uiso 1 1 calc R . .
H31B H 1.0169 -0.0749 0.4003 0.064 Uiso 1 1 calc R . .
C32 C 0.9825(2) 0.0120(3) 0.29599(17) 0.0411(7) Uani 1 1 d . . .
C33 C 0.9123(3) 0.0874(4) 0.24912(19) 0.0523(8) Uani 1 1 d . . .
H33 H 0.8497 0.1142 0.2669 0.063 Uiso 1 1 calc R . .
C34 C 0.9335(3) 0.1238(4) 0.1763(2) 0.0607(10) Uani 1 1 d . . .
H34 H 0.8856 0.1732 0.1447 0.073 Uiso 1 1 calc R . .
C35 C 1.0263(3) 0.0850(4) 0.15269(19) 0.0566(9) Uani 1 1 d . . .
O36 O 1.0653(3) 0.1092(4) 0.08461(15) 0.0965(11) Uani 1 1 d . . .
C37 C 1.1658(5) 0.0504(5) 0.0903(3) 0.110(2) Uani 1 1 d . . .
H37A H 1.2194 0.1165 0.0866 0.132 Uiso 1 1 calc R . .
H37B H 1.1693 -0.0112 0.0487 0.132 Uiso 1 1 calc R . .
O38 O 1.1840(3) -0.0158(3) 0.16189(18) 0.0912(11) Uani 1 1 d . . .
C39 C 1.0970(3) 0.0112(4) 0.1994(2) 0.0542(9) Uani 1 1 d . . .
C40 C 1.0775(3) -0.0271(3) 0.27108(19) 0.0471(8) Uani 1 1 d . . .
H40 H 1.1258 -0.0772 0.3019 0.057 Uiso 1 1 calc R . .
S43 S 0.50759(6) -0.17157(7) 0.53163(4) 0.03566(18) Uani 1 1 d . . .
C42 C 0.5350(2) -0.1221(3) 0.62627(14) 0.0313(6) Uani 1 1 d . . .
S41 S 0.61967(7) 0.00688(8) 0.64599(4) 0.0439(2) Uani 1 1 d . . .
N44 N 0.49350(19) -0.1861(2) 0.68122(12) 0.0359(5) Uani 1 1 d . . .
C51 C 0.4107(3) -0.2843(3) 0.66509(18) 0.0480(8) Uani 1 1 d . . .
H51A H 0.4386 -0.3580 0.6402 0.072 Uiso 1 1 calc R . .
H51B H 0.3533 -0.2473 0.6323 0.072 Uiso 1 1 calc R . .
H51C H 0.3860 -0.3120 0.7122 0.072 Uiso 1 1 calc R . .
C61 C 0.5257(3) -0.1604(3) 0.76254(15) 0.0425(7) Uani 1 1 d . . .
H61A H 0.5913 -0.1119 0.7673 0.051 Uiso 1 1 calc R . .
H61B H 0.5384 -0.2430 0.7890 0.051 Uiso 1 1 calc R . .
C62 C 0.4447(2) -0.0845(3) 0.80068(15) 0.0375(7) Uani 1 1 d . . .
C63 C 0.4368(3) -0.1043(4) 0.87760(18) 0.0592(10) Uani 1 1 d . . .
H63 H 0.4781 -0.1680 0.9039 0.071 Uiso 1 1 calc R . .
C64 C 0.3675(4) -0.0303(4) 0.9166(2) 0.0776(14) Uani 1 1 d . . .
H64 H 0.3624 -0.0431 0.9684 0.093 Uiso 1 1 calc R . .
C65 C 0.3085(4) 0.0603(4) 0.8763(2) 0.0644(11) Uani 1 1 d . . .
O66 O 0.2342(3) 0.1432(4) 0.9006(2) 0.0966(11) Uani 1 1 d . . .
C67 C 0.1933(4) 0.2143(5) 0.8354(3) 0.0892(16) Uani 1 1 d . . .
H67A H 0.2011 0.3072 0.8452 0.107 Uiso 1 1 calc R . .
H67B H 0.1189 0.1953 0.8235 0.107 Uiso 1 1 calc R . .
O68 O 0.2497(2) 0.1780(3) 0.77217(17) 0.0733(8) Uani 1 1 d . . .
C69 C 0.3156(3) 0.0801(3) 0.8001(2) 0.0496(8) Uani 1 1 d . . .
C70 C 0.3827(3) 0.0098(3) 0.76029(17) 0.0404(7) Uani 1 1 d . . .
H70 H 0.3868 0.0243 0.7085 0.048 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S11 2.3305(9) . ?
Zn1 S41 2.3380(8) . ?
Zn1 S43 2.3715(8) 3_656 ?
Zn1 S13 2.4606(9) . ?
Zn1 S43 2.7933(9) . ?
S11 C12 1.723(3) . ?
C12 N14 1.325(4) . ?
C12 S13 1.724(3) . ?
N14 C21 1.466(4) . ?
N14 C31 1.471(4) . ?
C31 C32 1.510(4) . ?
C32 C33 1.386(4) . ?
C32 C40 1.391(4) . ?
C33 C34 1.387(5) . ?
C34 C35 1.357(5) . ?
C35 O36 1.367(4) . ?
C35 C39 1.379(5) . ?
O36 C37 1.410(6) . ?
C37 O38 1.427(5) . ?
O38 C39 1.379(4) . ?
C39 C40 1.368(5) . ?
S43 C42 1.738(3) . ?
S43 Zn1 2.3715(8) 3_656 ?
C42 N44 1.324(4) . ?
C42 S41 1.718(3) . ?
N44 C51 1.465(4) . ?
N44 C61 1.468(3) . ?
C61 C62 1.507(4) . ?
C62 C63 1.382(4) . ?
C62 C70 1.394(4) . ?
C63 C64 1.399(6) . ?
C64 C65 1.348(6) . ?
C65 C69 1.367(5) . ?
C65 O66 1.376(5) . ?
O66 C67 1.410(6) . ?
C67 O68 1.437(5) . ?
O68 C69 1.365(4) . ?
C69 C70 1.368(4) . ?

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
S11 Zn1 S41 127.83(4) . . ?
S11 Zn1 S43 123.90(3) . 3_656 ?
S41 Zn1 S43 105.98(3) . 3_656 ?
S11 Zn1 S13 75.70(3) . . ?
S41 Zn1 S13 108.42(3) . . ?
S43 Zn1 S13 103.84(3) 3_656 . ?
S11 Zn1 S43 93.42(3) . . ?
S41 Zn1 S43 70.04(3) . . ?
S43 Zn1 S43 90.65(3) 3_656 . ?
S13 Zn1 S43 165.09(3) . . ?
C12 S11 Zn1 85.59(11) . . ?
N14 C12 S11 121.9(2) . . ?
N14 C12 S13 120.9(2) . . ?
S11 C12 S13 117.13(17) . . ?
C12 S13 Zn1 81.57(10) . . ?
C12 N14 C21 121.3(3) . . ?
C12 N14 C31 123.2(3) . . ?
C21 N14 C31 115.4(3) . . ?
N14 C31 C32 113.2(3) . . ?
C33 C32 C40 120.2(3) . . ?
C33 C32 C31 120.8(3) . . ?
C40 C32 C31 118.9(3) . . ?
C32 C33 C34 121.4(3) . . ?
C35 C34 C33 117.8(3) . . ?
C34 C35 O36 128.8(4) . . ?
C34 C35 C39 121.1(3) . . ?
O36 C35 C39 110.1(4) . . ?
C35 O36 C37 105.9(3) . . ?
O36 C37 O38 109.1(3) . . ?
C39 O38 C37 105.2(3) . . ?
C40 C39 C35 122.2(3) . . ?
C40 C39 O38 128.2(4) . . ?
C35 C39 O38 109.5(3) . . ?
C39 C40 C32 117.3(3) . . ?
C42 S43 Zn1 104.62(9) . 3_656 ?
C42 S43 Zn1 78.35(10) . . ?
Zn1 S43 Zn1 89.35(3) 3_656 . ?
N44 C42 S41 121.7(2) . . ?
N44 C42 S43 119.9(2) . . ?
S41 C42 S43 118.36(16) . . ?
C42 S41 Zn1 93.17(9) . . ?
C42 N44 C51 122.4(2) . . ?
C42 N44 C61 122.0(3) . . ?
C51 N44 C61 115.6(2) . . ?
N44 C61 C62 113.1(2) . . ?
C63 C62 C70 120.2(3) . . ?
C63 C62 C61 119.0(3) . . ?
C70 C62 C61 120.7(2) . . ?
C62 C63 C64 121.1(4) . . ?
C65 C64 C63 117.5(3) . . ?
C64 C65 C69 121.7(4) . . ?
C64 C65 O66 128.8(4) . . ?
C69 C65 O66 109.5(4) . . ?
C65 O66 C67 105.8(3) . . ?
O66 C67 O68 108.9(4) . . ?
C69 O68 C67 104.6(3) . . ?
O68 C69 C65 111.0(3) . . ?
O68 C69 C70 126.8(3) . . ?
C65 C69 C70 122.2(4) . . ?
C69 C70 C62 117.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.065
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1435794'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H56 N4 O8 S8 Zn2'
_chemical_formula_weight         1396.34

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           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   15.6997(19)
_cell_length_b                   19.2895(18)
_cell_length_c                   20.6504(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6253.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16986
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.50



_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880
_exptl_absorpt_coefficient_mu    1.093

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  1.000
_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       'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            16986
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6949
_reflns_number_gt                3626
_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)




_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)+(0.1626P)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         6949
_refine_ls_number_parameters     408
_refine_ls_number_restraints     223
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.3088
_refine_ls_wR_factor_gt          0.2660
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.03550(5) 0.06370(4) 0.43657(4) 0.0552(3) Uani 1 1 d . . .
S11 S 0.06636(12) 0.11009(9) 0.32802(8) 0.0574(5) Uani 1 1 d . . .
C12 C -0.0184(4) 0.1642(3) 0.3470(3) 0.0461(14) Uani 1 1 d . . .
S13 S -0.06285(14) 0.15341(10) 0.42271(8) 0.0650(6) Uani 1 1 d . . .
N14 N -0.0467(3) 0.2104(3) 0.3057(3) 0.0584(15) Uani 1 1 d . . .
C21 C -0.0070(5) 0.2210(4) 0.2414(4) 0.072(2) Uani 1 1 d . . .
H21A H 0.0394 0.1883 0.2362 0.087 Uiso 1 1 calc R . .
H21B H 0.0167 0.2674 0.2395 0.087 Uiso 1 1 calc R . .
C22 C -0.0700(5) 0.2117(4) 0.1857(3) 0.0663(19) Uani 1 1 d . . .
C23 C -0.0593(6) 0.2525(5) 0.1311(4) 0.089(3) Uani 1 1 d . . .
H23 H -0.0179 0.2870 0.1301 0.106 Uiso 1 1 calc R . .
C24 C -0.1123(8) 0.2407(6) 0.0773(4) 0.110(4) Uani 1 1 d . . .
H24 H -0.1054 0.2686 0.0409 0.132 Uiso 1 1 calc R . .
C25 C -0.1725(10) 0.1911(8) 0.0759(6) 0.139(5) Uani 1 1 d . . .
H25 H -0.2044 0.1822 0.0389 0.167 Uiso 1 1 calc R . .
C26 C -0.1843(11) 0.1540(8) 0.1324(8) 0.197(8) Uani 1 1 d . . .
H26 H -0.2294 0.1229 0.1352 0.236 Uiso 1 1 calc R . .
C27 C -0.1300(8) 0.1624(5) 0.1855(5) 0.119(4) Uani 1 1 d . . .
H27 H -0.1355 0.1332 0.2211 0.143 Uiso 1 1 calc R . .
C31 C -0.1140(5) 0.2611(4) 0.3221(4) 0.071(2) Uani 1 1 d . . .
H31A H -0.1422 0.2462 0.3615 0.085 Uiso 1 1 calc R . .
H31B H -0.1561 0.2613 0.2877 0.085 Uiso 1 1 calc R . .
C32 C -0.0817(5) 0.3338(4) 0.3316(4) 0.073(2) Uani 1 1 d . . .
C33 C -0.0865(5) 0.3817(5) 0.2785(4) 0.083(2) Uani 1 1 d . . .
H33 H -0.1115 0.3669 0.2401 0.100 Uiso 1 1 calc R . .
C34 C -0.0568(7) 0.4465(6) 0.2815(7) 0.103(3) Uani 1 1 d . . .
H34 H -0.0620 0.4773 0.2471 0.123 Uiso 1 1 calc R . .
C35 C -0.0207(7) 0.4634(5) 0.3348(8) 0.099(3) Uani 1 1 d . . .
O36 O 0.0147(6) 0.5281(5) 0.3479(6) 0.159(4) Uani 1 1 d . . .
C37 C 0.0373(15) 0.5248(13) 0.4177(10) 0.229(12) Uani 1 1 d . . .
H37A H 0.0969 0.5361 0.4241 0.275 Uiso 1 1 calc R . .
H37B H 0.0029 0.5570 0.4426 0.275 Uiso 1 1 calc R . .
O38 O 0.0206(9) 0.4548(7) 0.4372(5) 0.173(4) Uani 1 1 d . . .
C39 C -0.0137(7) 0.4218(7) 0.3866(6) 0.100(3) Uani 1 1 d . . .
C40 C -0.0445(6) 0.3541(5) 0.3861(5) 0.089(3) Uani 1 1 d . . .
H40 H -0.0393 0.3249 0.4218 0.107 Uiso 1 1 calc R . .
S43 S 0.01645(12) 0.05192(9) 0.57384(8) 0.0564(5) Uani 1 1 d . . .
C42 C 0.1256(5) 0.0380(4) 0.5639(3) 0.0594(19) Uani 1 1 d . . .
S41 S 0.16711(13) 0.05415(11) 0.48810(9) 0.0666(6) Uani 1 1 d . . .
N44 N 0.1733(4) 0.0201(4) 0.6128(3) 0.078(2) Uani 1 1 d . B .
C51 C 0.1416(5) 0.0016(6) 0.6763(4) 0.098(3) Uani 1 1 d . . .
H51A H 0.1530 -0.0472 0.6838 0.118 Uiso 1 1 calc R A 1
H51B H 0.0803 0.0080 0.6769 0.118 Uiso 1 1 calc R A 1
C52A C 0.1805(9) 0.0433(9) 0.7308(5) 0.091(3) Uani 0.64(3) 1 d PGU B 1
C53A C 0.1601(8) 0.1135(10) 0.7316(6) 0.094(3) Uani 0.64(3) 1 d PGU B 1
H53A H 0.1294 0.1328 0.6976 0.112 Uiso 0.64(3) 1 calc PR B 1
C54A C 0.1855(8) 0.1547(9) 0.7833(6) 0.097(3) Uani 0.64(3) 1 d PGU B 1
H54A H 0.1718 0.2016 0.7839 0.116 Uiso 0.64(3) 1 calc PR B 1
C55A C 0.2313(8) 0.1257(10) 0.8342(5) 0.098(3) Uani 0.64(3) 1 d PGU B 1
H55A H 0.2483 0.1533 0.8688 0.118 Uiso 0.64(3) 1 calc PR B 1
C56A C 0.2517(9) 0.0556(9) 0.8334(5) 0.096(3) Uani 0.64(3) 1 d PGU B 1
H56A H 0.2823 0.0363 0.8674 0.115 Uiso 0.64(3) 1 calc PR B 1
C57A C 0.2263(10) 0.0144(9) 0.7816(6) 0.091(3) Uani 0.64(3) 1 d PGU B 1
H57A H 0.2399 -0.0325 0.7811 0.110 Uiso 0.64(3) 1 calc PR B 1
C52B C 0.1635(16) 0.0656(14) 0.7288(10) 0.092(3) Uani 0.36(3) 1 d PGU B 2
C53B C 0.1579(16) 0.1370(14) 0.7209(11) 0.095(3) Uani 0.36(3) 1 d PGU B 2
H53B H 0.1360 0.1553 0.6827 0.114 Uiso 0.36(3) 1 calc PR B 2
C54B C 0.1850(16) 0.1810(14) 0.7700(12) 0.095(3) Uani 0.36(3) 1 d PGU B 2
H54B H 0.1812 0.2288 0.7647 0.114 Uiso 0.36(3) 1 calc PR B 2
C55B C 0.2177(14) 0.1536(16) 0.8271(10) 0.097(3) Uani 0.36(3) 1 d PGU B 2
H55B H 0.2359 0.1831 0.8600 0.117 Uiso 0.36(3) 1 calc PR B 2
C56B C 0.2234(18) 0.0822(16) 0.8350(10) 0.096(3) Uani 0.36(3) 1 d PGU B 2
H56B H 0.2453 0.0639 0.8732 0.115 Uiso 0.36(3) 1 calc PR B 2
C57B C 0.1963(19) 0.0382(14) 0.7859(12) 0.093(3) Uani 0.36(3) 1 d PGU B 2
H57B H 0.2000 -0.0096 0.7912 0.111 Uiso 0.36(3) 1 calc PR B 2
C61 C 0.2671(5) 0.0118(5) 0.6044(4) 0.086(3) Uani 1 1 d D . .
H61A H 0.2850 0.0345 0.5647 0.104 Uiso 1 1 calc R B 1
H61B H 0.2966 0.0336 0.6403 0.104 Uiso 1 1 calc R B 1
C62A C 0.2882(4) -0.0581(3) 0.6018(4) 0.111(3) Uani 1 1 d GDU B 1
C63A C 0.3022(4) -0.0956(4) 0.6583(3) 0.135(3) Uani 1 1 d GDU B 1
H63A H 0.2961 -0.0742 0.6984 0.162 Uiso 1 1 calc R B 1
C64A C 0.3254(5) -0.1650(4) 0.6549(4) 0.152(4) Uani 1 1 d GDU B 1
H64A H 0.3348 -0.1901 0.6926 0.182 Uiso 1 1 calc R B 1
C65A C 0.3346(5) -0.1970(3) 0.5949(5) 0.163(3) Uani 1 1 d GDU B 1
C69A C 0.3206(6) -0.1595(4) 0.5384(4) 0.165(3) Uani 1 1 d GDU B 1
C70A C 0.2974(5) -0.0900(4) 0.5419(3) 0.133(3) Uani 1 1 d GDU B 1
H70A H 0.2881 -0.0649 0.5041 0.159 Uiso 1 1 calc R B 1
O66A O 0.3518(7) -0.2637(5) 0.5777(5) 0.198(4) Uani 1 1 d DU B 1
C67A C 0.3731(11) -0.2606(8) 0.5095(7) 0.210(4) Uani 1 1 d DU B 1
H67A H 0.4344 -0.2600 0.5037 0.252 Uiso 1 1 calc R B 1
H67B H 0.3500 -0.3005 0.4869 0.252 Uiso 1 1 calc R B 1
O68A O 0.3360(8) -0.1977(6) 0.4851(4) 0.209(4) Uani 1 1 d DU B 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S41 2.331(2) . ?
Zn1 S13 2.337(2) . ?
Zn1 S43 2.3845(19) 5_556 ?
Zn1 S11 2.4618(18) . ?
Zn1 S43 2.8595(19) . ?
S11 C12 1.736(7) . ?
C12 N14 1.311(8) . ?
C12 S13 1.725(6) . ?
N14 C31 1.479(9) . ?
N14 C21 1.480(8) . ?
C21 C22 1.528(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.339(12) . ?
C22 C23 1.384(10) . ?
C23 C24 1.407(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.345(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C31 C32 1.503(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C40 1.327(12) . ?
C32 C33 1.437(11) . ?
C33 C34 1.335(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.279(15) . ?
C34 H34 0.9300 . ?
C35 C39 1.342(15) . ?
C35 O36 1.393(14) . ?
O36 C37 1.49(2) . ?
C37 O38 1.43(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
O38 C39 1.336(14) . ?
C39 C40 1.394(14) . ?
C40 H40 0.9300 . ?
S43 C42 1.746(8) . ?
S43 Zn1 2.3845(19) 5_556 ?
C42 N44 1.303(8) . ?
C42 S41 1.724(7) . ?
N44 C51 1.447(9) . ?
N44 C61 1.491(10) . ?
C51 C52A 1.513(15) . ?
C51 C52B 1.68(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52A C53A 1.3900 . ?
C52A C57A 1.3900 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9300 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9300 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9300 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9300 . ?
C57A H57A 0.9300 . ?
C52B C53B 1.3900 . ?
C52B C57B 1.3900 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9300 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9300 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9300 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9300 . ?
C57B H57B 0.9300 . ?
C61 C62A 1.390(11) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62A C63A 1.3900 . ?
C62A C70A 1.3900 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9300 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9300 . ?
C65A O66A 1.362(8) . ?
C65A C69A 1.3900 . ?
C69A O68A 1.348(8) . ?
C69A C70A 1.3900 . ?
C70A H70A 0.9300 . ?
O66A C67A 1.449(9) . ?
C67A O68A 1.437(9) . ?
C67A H67A 0.9700 . ?
C67A H67B 0.9700 . ?

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
S41 Zn1 S13 134.43(8) . . ?
S41 Zn1 S43 105.69(7) . 5_556 ?
S13 Zn1 S43 117.10(8) . 5_556 ?
S41 Zn1 S11 105.66(7) . . ?
S13 Zn1 S11 75.49(6) . . ?
S43 Zn1 S11 108.98(7) 5_556 . ?
S41 Zn1 S43 68.53(6) . . ?
S13 Zn1 S43 96.38(6) . . ?
S43 Zn1 S43 88.81(6) 5_556 . ?
S11 Zn1 S43 162.21(7) . . ?
C12 S11 Zn1 82.1(2) . . ?
N14 C12 S11 121.5(5) . . ?
N14 C12 S13 122.3(5) . . ?
S11 C12 S13 116.2(3) . . ?
C12 S13 Zn1 86.1(2) . . ?
C12 N14 C31 122.9(6) . . ?
C12 N14 C21 122.3(6) . . ?
C31 N14 C21 114.5(5) . . ?
N14 C21 C22 112.8(6) . . ?
N14 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N14 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C27 C22 C23 119.1(8) . . ?
C27 C22 C21 122.8(7) . . ?
C23 C22 C21 117.9(7) . . ?
C22 C23 C24 118.6(9) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 123.2(9) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C24 C25 C26 116.4(11) . . ?
C24 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
C25 C26 C27 121.4(12) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 120.9(9) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
N14 C31 C32 113.9(7) . . ?
N14 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N14 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C40 C32 C33 118.7(9) . . ?
C40 C32 C31 122.3(8) . . ?
C33 C32 C31 118.9(8) . . ?
C34 C33 C32 123.2(10) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C35 C34 C33 115.7(11) . . ?
C35 C34 H34 122.2 . . ?
C33 C34 H34 122.2 . . ?
C34 C35 C39 124.8(11) . . ?
C34 C35 O36 124.9(14) . . ?
C39 C35 O36 110.3(14) . . ?
C35 O36 C37 104.2(13) . . ?
O38 C37 O36 105.6(13) . . ?
O38 C37 H37A 110.6 . . ?
O36 C37 H37A 110.6 . . ?
O38 C37 H37B 110.6 . . ?
O36 C37 H37B 110.6 . . ?
H37A C37 H37B 108.7 . . ?
C39 O38 C37 107.6(13) . . ?
O38 C39 C35 111.9(13) . . ?
O38 C39 C40 126.3(13) . . ?
C35 C39 C40 121.7(11) . . ?
C32 C40 C39 115.8(10) . . ?
C32 C40 H40 122.1 . . ?
C39 C40 H40 122.1 . . ?
C42 S43 Zn1 100.5(2) . 5_556 ?
C42 S43 Zn1 78.1(2) . . ?
Zn1 S43 Zn1 91.19(6) 5_556 . ?
N44 C42 S41 122.2(6) . . ?
N44 C42 S43 120.9(6) . . ?
S41 C42 S43 116.7(4) . . ?
C42 S41 Zn1 95.4(2) . . ?
C42 N44 C51 124.7(6) . . ?
C42 N44 C61 120.4(6) . . ?
C51 N44 C61 114.8(6) . . ?
N44 C51 C52A 113.8(7) . . ?
N44 C51 C52B 109.5(10) . . ?
C52A C51 C52B 17.2(9) . . ?
N44 C51 H51A 108.8 . . ?
C52A C51 H51A 108.8 . . ?
C52B C51 H51A 124.8 . . ?
N44 C51 H51B 108.8 . . ?
C52A C51 H51B 108.8 . . ?
C52B C51 H51B 95.8 . . ?
H51A C51 H51B 107.7 . . ?
C53A C52A C57A 120.0 . . ?
C53A C52A C51 115.8(9) . . ?
C57A C52A C51 123.9(9) . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A C52A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C52A C57A H57A 120.0 . . ?
C53B C52B C57B 120.0 . . ?
C53B C52B C51 129.7(12) . . ?
C57B C52B C51 110.1(12) . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C56B C57B C52B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C52B C57B H57B 120.0 . . ?
C62A C61 N44 110.1(7) . . ?
C62A C61 H61A 109.6 . . ?
N44 C61 H61A 109.6 . . ?
C62A C61 H61B 109.6 . . ?
N44 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C61 C62A C63A 120.7(5) . . ?
C61 C62A C70A 119.2(5) . . ?
C63A C62A C70A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
O66A C65A C64A 132.2(7) . . ?
O66A C65A C69A 107.7(7) . . ?
C64A C65A C69A 120.0 . . ?
O68A C69A C70A 128.0(7) . . ?
O68A C69A C65A 111.9(7) . . ?
C70A C69A C65A 120.0 . . ?
C69A C70A C62A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C62A C70A H70A 120.0 . . ?
C65A O66A C67A 105.1(9) . . ?
O68A C67A O66A 106.4(9) . . ?
O68A C67A H67A 110.5 . . ?
O66A C67A H67A 110.5 . . ?
O68A C67A H67B 110.5 . . ?
O66A C67A H67B 110.5 . . ?
H67A C67A H67B 108.6 . . ?
C69A O68A C67A 104.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.114
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1495830'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 N2 O4 S4 Zn'
_chemical_formula_weight         726.23

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'
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'
N N 0.0061 0.0033 '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/c

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

_cell_length_a                   18.3647(10)
_cell_length_b                   9.5429(6)
_cell_length_c                   19.0856(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.876(4)
_cell_angle_gamma                90.00
_cell_volume                     3343.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13901
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  1.000


_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  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            13901
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7358
_reflns_number_gt                3349
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'





_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)+(0.0325P)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         7358
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_restrained_S_all      0.908
_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
Zn Zn 0.26251(2) 0.04816(6) 0.35890(2) 0.06593(18) Uani 1 1 d . . .
S11 S 0.19393(5) -0.03813(12) 0.45127(5) 0.0597(3) Uani 1 1 d . . .
S13 S 0.34512(5) -0.10273(14) 0.41576(6) 0.0713(4) Uani 1 1 d . . .
N14 N 0.27849(14) -0.2184(3) 0.52342(15) 0.0466(8) Uani 1 1 d . . .
C12 C 0.27313(17) -0.1305(4) 0.47011(19) 0.0477(10) Uani 1 1 d . . .
C21 C 0.34535(17) -0.2967(4) 0.54133(19) 0.0525(10) Uani 1 1 d . . .
H21A H 0.3752 -0.3016 0.5004 0.063 Uiso 1 1 calc R . .
H21B H 0.3326 -0.3917 0.5542 0.063 Uiso 1 1 calc R . .
C23 C 0.4299(2) -0.1113(5) 0.5914(2) 0.0676(12) Uani 1 1 d . . .
H23 H 0.4298 -0.0698 0.5473 0.081 Uiso 1 1 calc R . .
C24 C 0.4709(2) -0.0528(6) 0.6458(3) 0.0839(15) Uani 1 1 d . . .
H24 H 0.4981 0.0277 0.6382 0.101 Uiso 1 1 calc R . .
C25 C 0.4717(3) -0.1115(7) 0.7098(3) 0.110(2) Uani 1 1 d . . .
H25 H 0.5006 -0.0730 0.7458 0.132 Uiso 1 1 calc R . .
C27 C 0.3896(2) -0.2883(5) 0.6674(3) 0.0887(16) Uani 1 1 d . . .
H26 H 0.3625 -0.3687 0.6752 0.106 Uiso 1 1 calc R . .
C31 C 0.21574(18) -0.2539(4) 0.56494(17) 0.0494(10) Uani 1 1 d . . .
H31A H 0.1819 -0.1758 0.5638 0.059 Uiso 1 1 calc R . .
H31B H 0.2319 -0.2683 0.6133 0.059 Uiso 1 1 calc R . .
C32 C 0.17655(17) -0.3840(4) 0.53880(18) 0.0418(9) Uani 1 1 d . . .
C33 C 0.18466(19) -0.4374(5) 0.4730(2) 0.0646(12) Uani 1 1 d . . .
H33 H 0.2168 -0.3946 0.4430 0.078 Uiso 1 1 calc R . .
C34 C 0.1458(2) -0.5543(5) 0.4504(2) 0.0755(14) Uani 1 1 d . . .
H34 H 0.1522 -0.5895 0.4056 0.091 Uiso 1 1 calc R . .
C35 C 0.0984(2) -0.6174(4) 0.4933(2) 0.0565(11) Uani 1 1 d . . .
O36 O 0.06144(16) -0.7317(4) 0.46781(17) 0.0843(9) Uani 1 1 d . . .
C37 C 0.0241(3) -0.8054(6) 0.5163(3) 0.1071(19) Uani 1 1 d . . .
H37A H 0.0560 -0.8776 0.5356 0.129 Uiso 1 1 calc R . .
H37B H -0.0164 -0.8522 0.4923 0.129 Uiso 1 1 calc R . .
C38 C -0.0040(2) -0.7263(5) 0.5735(3) 0.0907(16) Uani 1 1 d . . .
H38A H -0.0470 -0.6763 0.5565 0.109 Uiso 1 1 calc R . .
H38B H -0.0193 -0.7916 0.6090 0.109 Uiso 1 1 calc R . .
O39 O 0.04439(16) -0.6285(4) 0.60549(14) 0.0870(10) Uani 1 1 d . . .
C40 C 0.08853(19) -0.5660(4) 0.5601(2) 0.0504(10) Uani 1 1 d . . .
C41 C 0.12797(18) -0.4499(4) 0.58174(18) 0.0498(10) Uani 1 1 d . . .
H41 H 0.1217 -0.4150 0.6266 0.060 Uiso 1 1 calc R . .
S41 S 0.24020(6) 0.03965(12) 0.23765(5) 0.0637(3) Uani 1 1 d . . .
S43 S 0.27482(6) 0.28270(12) 0.32733(5) 0.0686(3) Uani 1 1 d . . .
C42 C 0.25913(17) 0.2153(4) 0.24466(19) 0.0500(10) Uani 1 1 d . . .
C51 C 0.25621(17) 0.2427(4) 0.11746(17) 0.0525(10) Uani 1 1 d . . .
H51A H 0.2285 0.3086 0.0886 0.063 Uiso 1 1 calc R . .
H51B H 0.2292 0.1553 0.1180 0.063 Uiso 1 1 calc R . .
C52 C 0.32880(18) 0.2172(4) 0.08484(18) 0.0450(9) Uani 1 1 d . . .
C53 C 0.3905(2) 0.1851(5) 0.1233(2) 0.0768(15) Uani 1 1 d . . .
H53 H 0.3892 0.1816 0.1719 0.092 Uiso 1 1 calc R . .
C54 C 0.4549(2) 0.1576(6) 0.0903(3) 0.0903(17) Uani 1 1 d . . .
H54 H 0.4967 0.1353 0.1168 0.108 Uiso 1 1 calc R . .
C55 C 0.4574(2) 0.1631(5) 0.0196(3) 0.0875(16) Uani 1 1 d . . .
H55 H 0.5007 0.1450 -0.0025 0.105 Uiso 1 1 calc R . .
C56 C 0.3975(3) 0.1944(6) -0.0178(2) 0.106(2) Uani 1 1 d . . .
H56 H 0.3991 0.1988 -0.0664 0.127 Uiso 1 1 calc R . .
C57 C 0.3329(2) 0.2204(5) 0.0146(2) 0.0815(15) Uani 1 1 d . . .
H57 H 0.2913 0.2405 -0.0127 0.098 Uiso 1 1 calc R . .
C61 C 0.27653(19) 0.4485(4) 0.19611(19) 0.0580(11) Uani 1 1 d . . .
H61A H 0.2951 0.4835 0.1525 0.070 Uiso 1 1 calc R . .
H61B H 0.3139 0.4633 0.2325 0.070 Uiso 1 1 calc R . .
C62 C 0.2100(2) 0.5314(4) 0.21385(18) 0.0475(9) Uani 1 1 d . . .
C63 C 0.2140(2) 0.6372(5) 0.2624(2) 0.0655(12) Uani 1 1 d . . .
H63 H 0.2580 0.6546 0.2863 0.079 Uiso 1 1 calc R . .
C64 C 0.1542(3) 0.7183(5) 0.2765(2) 0.0723(13) Uani 1 1 d . . .
H64 H 0.1578 0.7888 0.3101 0.087 Uiso 1 1 calc R . .
C65 C 0.0893(2) 0.6949(4) 0.2410(2) 0.0551(11) Uani 1 1 d . . .
O66 O 0.03191(17) 0.7812(3) 0.25522(15) 0.0802(9) Uani 1 1 d . . .
C67 C -0.0293(2) 0.7674(5) 0.2075(3) 0.0881(15) Uani 1 1 d . . .
H67A H -0.0204 0.8205 0.1653 0.106 Uiso 1 1 calc R . .
H67B H -0.0722 0.8060 0.2287 0.106 Uiso 1 1 calc R . .
C68 C -0.0429(2) 0.6193(5) 0.1888(2) 0.0803(14) Uani 1 1 d . . .
H68A H -0.0540 0.5667 0.2306 0.096 Uiso 1 1 calc R . .
H68B H -0.0846 0.6133 0.1564 0.096 Uiso 1 1 calc R . .
O69 O 0.01966(14) 0.5597(3) 0.15711(14) 0.0700(8) Uani 1 1 d . . .
C70 C 0.0832(2) 0.5885(4) 0.19314(19) 0.0475(10) Uani 1 1 d . . .
C71 C 0.1432(2) 0.5075(4) 0.18015(18) 0.0511(10) Uani 1 1 d . . .
H71 H 0.1388 0.4348 0.1479 0.061 Uiso 1 1 calc R . .
C22 C 0.38932(18) -0.2298(4) 0.6015(2) 0.0498(10) Uani 1 1 d . . .
C26 C 0.4304(3) -0.2280(7) 0.7225(3) 0.111(2) Uani 1 1 d . . .
H26A H 0.4295 -0.2663 0.7673 0.133 Uiso 1 1 calc R . .
N44 N 0.26300(14) 0.2976(4) 0.18903(15) 0.0488(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
Zn S43 2.3308(13) . ?
Zn S13 2.3335(11) . ?
Zn S41 2.3382(11) . ?
Zn S11 2.3491(11) . ?
S11 C12 1.728(3) . ?
S13 C12 1.727(4) . ?
N14 C12 1.320(4) . ?
N14 C31 1.460(4) . ?
N14 C21 1.468(4) . ?
C21 C22 1.522(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 C22 1.372(5) . ?
C23 C24 1.381(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.343(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(7) . ?
C25 H25 0.9300 . ?
C27 C22 1.376(5) . ?
C27 C26 1.395(6) . ?
C27 H26 0.9300 . ?
C31 C32 1.511(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.368(5) . ?
C32 C41 1.383(5) . ?
C33 C34 1.385(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.357(5) . ?
C34 H34 0.9300 . ?
C35 O36 1.366(4) . ?
C35 C40 1.382(5) . ?
O36 C37 1.365(5) . ?
C37 C38 1.437(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 O39 1.413(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
O39 C40 1.346(4) . ?
C40 C41 1.379(5) . ?
C41 H41 0.9300 . ?
S41 C42 1.716(4) . ?
S43 C42 1.720(4) . ?
C42 N44 1.324(4) . ?
C51 N44 1.464(4) . ?
C51 C52 1.509(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C57 1.346(5) . ?
C52 C53 1.364(4) . ?
C53 C54 1.383(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.351(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.326(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.378(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C61 N44 1.467(4) . ?
C61 C62 1.504(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.371(5) . ?
C62 C71 1.385(4) . ?
C63 C64 1.378(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.369(5) . ?
C64 H64 0.9300 . ?
C65 C70 1.368(5) . ?
C65 O66 1.373(4) . ?
O66 C67 1.429(4) . ?
C67 C68 1.477(6) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 O69 1.434(4) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
O69 C70 1.363(4) . ?
C70 C71 1.374(4) . ?
C71 H71 0.9300 . ?
C26 H26A 0.9300 . ?

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
S43 Zn S13 130.22(4) . . ?
S43 Zn S41 78.05(4) . . ?
S13 Zn S41 121.94(5) . . ?
S43 Zn S11 126.13(5) . . ?
S13 Zn S11 77.93(4) . . ?
S41 Zn S11 130.52(4) . . ?
C12 S11 Zn 82.33(13) . . ?
C12 S13 Zn 82.83(13) . . ?
C12 N14 C31 121.7(3) . . ?
C12 N14 C21 122.9(3) . . ?
C31 N14 C21 115.1(3) . . ?
N14 C12 S13 121.4(3) . . ?
N14 C12 S11 121.7(3) . . ?
S13 C12 S11 116.9(2) . . ?
N14 C21 C22 112.4(3) . . ?
N14 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N14 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C22 C27 C26 120.6(4) . . ?
C22 C27 H26 119.7 . . ?
C26 C27 H26 119.7 . . ?
N14 C31 C32 112.8(3) . . ?
N14 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N14 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C41 117.8(4) . . ?
C33 C32 C31 123.0(3) . . ?
C41 C32 C31 119.2(3) . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 O36 117.4(4) . . ?
C34 C35 C40 120.4(4) . . ?
O36 C35 C40 122.3(4) . . ?
C37 O36 C35 115.1(4) . . ?
O36 C37 C38 116.4(5) . . ?
O36 C37 H37A 108.2 . . ?
C38 C37 H37A 108.2 . . ?
O36 C37 H37B 108.2 . . ?
C38 C37 H37B 108.2 . . ?
H37A C37 H37B 107.3 . . ?
O39 C38 C37 116.0(4) . . ?
O39 C38 H38A 108.3 . . ?
C37 C38 H38A 108.3 . . ?
O39 C38 H38B 108.3 . . ?
C37 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C40 O39 C38 113.4(4) . . ?
O39 C40 C41 119.0(4) . . ?
O39 C40 C35 122.4(4) . . ?
C41 C40 C35 118.5(4) . . ?
C40 C41 C32 122.0(4) . . ?
C40 C41 H41 119.0 . . ?
C32 C41 H41 119.0 . . ?
C42 S41 Zn 81.98(13) . . ?
C42 S43 Zn 82.14(14) . . ?
N44 C42 S41 122.2(3) . . ?
N44 C42 S43 120.2(3) . . ?
S41 C42 S43 117.7(2) . . ?
N44 C51 C52 113.1(3) . . ?
N44 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
N44 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C57 C52 C53 117.9(4) . . ?
C57 C52 C51 119.1(3) . . ?
C53 C52 C51 122.9(3) . . ?
C52 C53 C54 120.3(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C54 119.5(4) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 120.6(4) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C52 C57 C56 121.4(4) . . ?
C52 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
N44 C61 C62 113.6(3) . . ?
N44 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
N44 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C71 117.6(4) . . ?
C63 C62 C61 120.9(4) . . ?
C71 C62 C61 121.5(3) . . ?
C62 C63 C64 121.3(4) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C70 C65 C64 120.2(4) . . ?
C70 C65 O66 122.1(4) . . ?
C64 C65 O66 117.7(4) . . ?
C65 O66 C67 114.3(3) . . ?
O66 C67 C68 111.5(4) . . ?
O66 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
O66 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
O69 C68 C67 110.5(4) . . ?
O69 C68 H68A 109.6 . . ?
C67 C68 H68A 109.6 . . ?
O69 C68 H68B 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
C70 O69 C68 113.1(3) . . ?
O69 C70 C65 122.5(4) . . ?
O69 C70 C71 118.3(3) . . ?
C65 C70 C71 119.3(3) . . ?
C70 C71 C62 121.8(3) . . ?
C70 C71 H71 119.1 . . ?
C62 C71 H71 119.1 . . ?
C23 C22 C27 118.5(4) . . ?
C23 C22 C21 121.2(4) . . ?
C27 C22 C21 120.4(4) . . ?
C25 C26 C27 119.1(5) . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 H26A 120.5 . . ?
C42 N44 C51 122.1(3) . . ?
C42 N44 C61 121.4(3) . . ?
C51 N44 C61 116.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.054
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1435796'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H84 N8 O8 S8 Zn2'
_chemical_formula_weight         1432.58

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                   10.8889(7)
_cell_length_b                   11.0579(8)
_cell_length_c                   14.7888(13)
_cell_angle_alpha                102.216(7)
_cell_angle_beta                 90.752(6)
_cell_angle_gamma                97.276(5)
_cell_volume                     1724.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14855
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      27.50


_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  1.000


_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       'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            14855
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7609
_reflns_number_gt                3889
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_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)+(0.0521P)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         7609
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_restrained_S_all      0.849
_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
Zn1 Zn 0.39946(4) 0.93217(4) 0.58138(3) 0.05824(17) Uani 1 1 d . . .
S11 S 0.19593(8) 0.97457(9) 0.57121(7) 0.0563(3) Uani 1 1 d . . .
C12 C 0.1878(3) 0.9559(3) 0.6841(2) 0.0494(9) Uani 1 1 d . . .
S13 S 0.31719(9) 0.91447(10) 0.73226(7) 0.0621(3) Uani 1 1 d . . .
N14 N 0.0862(2) 0.9733(3) 0.7308(2) 0.0502(7) Uani 1 1 d . . .
C21 C 0.0750(3) 0.9584(4) 0.8277(2) 0.0588(10) Uani 1 1 d . . .
H21A H 0.1421 0.9157 0.8436 0.071 Uiso 1 1 calc R . .
H21B H -0.0025 0.9070 0.8329 0.071 Uiso 1 1 calc R . .
C22 C 0.0791(3) 1.0807(4) 0.8941(3) 0.0582(10) Uani 1 1 d . . .
C23 C 0.1878(4) 1.1622(4) 0.9130(3) 0.0779(13) Uani 1 1 d . . .
H23 H 0.2595 1.1405 0.8839 0.093 Uiso 1 1 calc R . .
C24 C 0.1914(4) 1.2744(5) 0.9740(4) 0.0893(14) Uani 1 1 d . . .
H24 H 0.2659 1.3274 0.9864 0.107 Uiso 1 1 calc R . .
C25 C 0.0872(4) 1.3104(5) 1.0174(3) 0.0758(12) Uani 1 1 d . . .
C26 C -0.0214(4) 1.2305(5) 1.0010(3) 0.0731(12) Uani 1 1 d . . .
H26 H -0.0927 1.2525 1.0306 0.088 Uiso 1 1 calc R . .
C27 C -0.0239(4) 1.1168(4) 0.9400(3) 0.0668(11) Uani 1 1 d . . .
H27 H -0.0978 1.0627 0.9295 0.080 Uiso 1 1 calc R . .
O28 O 0.1017(3) 1.4254(3) 1.0759(2) 0.1037(10) Uani 1 1 d . . .
C29 C -0.0017(5) 1.4630(6) 1.1268(4) 0.1197(19) Uani 1 1 d . . .
H29A H -0.0702 1.4608 1.0847 0.179 Uiso 1 1 calc R . .
H29B H 0.0196 1.5464 1.1628 0.179 Uiso 1 1 calc R . .
H29C H -0.0244 1.4073 1.1674 0.179 Uiso 1 1 calc R . .
C31 C -0.0220(3) 1.0129(3) 0.6904(3) 0.0570(10) Uani 1 1 d . . .
H31A H 0.0057 1.0640 0.6468 0.068 Uiso 1 1 calc R . .
H31B H -0.0634 1.0638 0.7392 0.068 Uiso 1 1 calc R . .
C32 C -0.1138(3) 0.9025(4) 0.6408(3) 0.0622(11) Uani 1 1 d . . .
H32A H -0.1751 0.9325 0.6059 0.075 Uiso 1 1 calc R . .
H32B H -0.0701 0.8463 0.5972 0.075 Uiso 1 1 calc R . .
N33 N -0.1767(2) 0.8340(3) 0.7047(2) 0.0548(8) Uani 1 1 d . . .
C34 C -0.2857(3) 0.8862(4) 0.7417(3) 0.0644(11) Uani 1 1 d . . .
H34A H -0.3444 0.8843 0.6913 0.077 Uiso 1 1 calc R . .
H34B H -0.2624 0.9726 0.7732 0.077 Uiso 1 1 calc R . .
C35 C -0.3455(4) 0.8139(5) 0.8082(3) 0.0845(14) Uani 1 1 d . . .
H35A H -0.2894 0.8231 0.8614 0.101 Uiso 1 1 calc R . .
H35B H -0.4200 0.8484 0.8299 0.101 Uiso 1 1 calc R . .
O36 O -0.3763(2) 0.6870(3) 0.7686(2) 0.0906(10) Uani 1 1 d . . .
C37 C -0.2697(4) 0.6374(4) 0.7325(4) 0.0894(16) Uani 1 1 d . . .
H37A H -0.2913 0.5492 0.7052 0.107 Uiso 1 1 calc R . .
H37B H -0.2086 0.6454 0.7825 0.107 Uiso 1 1 calc R . .
C38 C -0.2149(3) 0.7029(4) 0.6608(3) 0.0704(12) Uani 1 1 d . . .
H38A H -0.1439 0.6647 0.6352 0.084 Uiso 1 1 calc R . .
H38B H -0.2756 0.6964 0.6109 0.084 Uiso 1 1 calc R . .
S41 S 0.57068(7) 1.09473(9) 0.61422(7) 0.0522(3) Uani 1 1 d . . .
C42 C 0.5145(3) 1.2272(3) 0.5916(3) 0.0477(9) Uani 1 1 d . . .
S43 S 0.52059(9) 1.25231(9) 0.48192(7) 0.0587(3) Uani 1 1 d . . .
N44 N 0.4746(2) 1.3079(3) 0.6600(2) 0.0505(7) Uani 1 1 d . . .
C51 C 0.4416(3) 1.4296(3) 0.6477(3) 0.0566(10) Uani 1 1 d . . .
H51A H 0.4792 1.4488 0.5924 0.068 Uiso 1 1 calc R . .
H51B H 0.4761 1.4942 0.7000 0.068 Uiso 1 1 calc R . .
C52 C 0.3044(3) 1.4326(3) 0.6394(2) 0.0475(9) Uani 1 1 d . . .
C53 C 0.2599(3) 1.5459(4) 0.6611(3) 0.0622(10) Uani 1 1 d . . .
H53 H 0.3146 1.6185 0.6823 0.075 Uiso 1 1 calc R . .
C54 C 0.1357(4) 1.5528(4) 0.6516(3) 0.0755(13) Uani 1 1 d . . .
H54 H 0.1070 1.6301 0.6665 0.091 Uiso 1 1 calc R . .
C55 C 0.0531(3) 1.4467(4) 0.6204(3) 0.0644(11) Uani 1 1 d . . .
C56 C 0.0955(3) 1.3341(4) 0.5996(3) 0.0599(10) Uani 1 1 d . . .
H56 H 0.0402 1.2616 0.5797 0.072 Uiso 1 1 calc R . .
C57 C 0.2210(3) 1.3275(3) 0.6081(3) 0.0611(10) Uani 1 1 d . . .
H57 H 0.2495 1.2502 0.5922 0.073 Uiso 1 1 calc R . .
O58 O -0.0681(3) 1.4631(3) 0.6138(3) 0.1016(11) Uani 1 1 d . . .
C59 C -0.1558(4) 1.3577(5) 0.5781(4) 0.128(2) Uani 1 1 d . . .
H59A H -0.1283 1.3129 0.5206 0.193 Uiso 1 1 calc R . .
H59B H -0.2343 1.3842 0.5676 0.193 Uiso 1 1 calc R . .
H59C H -0.1642 1.3042 0.6216 0.193 Uiso 1 1 calc R . .
C61 C 0.4587(3) 1.2856(4) 0.7541(3) 0.0579(10) Uani 1 1 d . . .
H61A H 0.4464 1.1964 0.7513 0.069 Uiso 1 1 calc R . .
H61B H 0.3855 1.3196 0.7795 0.069 Uiso 1 1 calc R . .
C62 C 0.5718(3) 1.3459(4) 0.8175(3) 0.0640(11) Uani 1 1 d . . .
H62A H 0.6465 1.3212 0.7882 0.077 Uiso 1 1 calc R . .
H62B H 0.5772 1.4361 0.8279 0.077 Uiso 1 1 calc R . .
N63 N 0.5615(3) 1.3072(3) 0.9059(2) 0.0616(8) Uani 1 1 d . . .
C64 C 0.6356(4) 1.3970(4) 0.9791(3) 0.0783(13) Uani 1 1 d . . .
H64A H 0.6080 1.4783 0.9847 0.094 Uiso 1 1 calc R . .
H64B H 0.7217 1.4043 0.9624 0.094 Uiso 1 1 calc R . .
C65 C 0.6257(5) 1.3592(6) 1.0701(3) 0.1047(17) Uani 1 1 d . . .
H65A H 0.6772 1.4199 1.1168 0.126 Uiso 1 1 calc R . .
H65B H 0.5406 1.3568 1.0890 0.126 Uiso 1 1 calc R . .
O66 O 0.6643(3) 1.2396(5) 1.0627(3) 0.1117(12) Uani 1 1 d . . .
C67 C 0.5926(5) 1.1506(5) 0.9936(4) 0.1061(18) Uani 1 1 d . . .
H67A H 0.5067 1.1432 1.0107 0.127 Uiso 1 1 calc R . .
H67B H 0.6210 1.0699 0.9892 0.127 Uiso 1 1 calc R . .
C68 C 0.6013(4) 1.1859(4) 0.9008(3) 0.0791(13) Uani 1 1 d . . .
H68A H 0.6862 1.1879 0.8815 0.095 Uiso 1 1 calc R . .
H68B H 0.5496 1.1238 0.8551 0.095 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S11 2.3321(10) . ?
Zn1 S43 2.3364(11) 2_676 ?
Zn1 S41 2.3877(10) . ?
Zn1 S13 2.4520(11) . ?
S11 C12 1.728(3) . ?
C12 N14 1.325(4) . ?
C12 S13 1.725(3) . ?
N14 C31 1.470(4) . ?
N14 C21 1.481(4) . ?
C21 C22 1.489(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.377(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.367(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(6) . ?
C25 O28 1.368(5) . ?
C26 C27 1.380(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
O28 C29 1.420(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C32 1.524(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N33 1.457(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N33 C34 1.449(4) . ?
N33 C38 1.462(5) . ?
C34 C35 1.500(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O36 1.397(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
O36 C37 1.409(5) . ?
C37 C38 1.495(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
S41 C42 1.749(3) . ?
C42 N44 1.318(4) . ?
C42 S43 1.703(4) . ?
S43 Zn1 2.3364(11) 2_676 ?
N44 C61 1.473(4) . ?
N44 C51 1.482(4) . ?
C51 C52 1.502(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C57 1.372(5) . ?
C52 C53 1.377(5) . ?
C53 C54 1.372(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.375(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.359(5) . ?
C55 O58 1.360(4) . ?
C56 C57 1.384(4) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
O58 C59 1.412(5) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C61 C62 1.529(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 N63 1.461(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
N63 C64 1.459(5) . ?
N63 C68 1.448(5) . ?
C64 C65 1.493(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 O66 1.420(6) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
O66 C67 1.408(6) . ?
C67 C68 1.505(6) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?

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
S11 Zn1 S43 128.16(4) . 2_676 ?
S11 Zn1 S41 121.89(4) . . ?
S43 Zn1 S41 107.01(4) 2_676 . ?
S11 Zn1 S13 75.92(3) . . ?
S43 Zn1 S13 108.22(4) 2_676 . ?
S41 Zn1 S13 105.51(4) . . ?
C12 S11 Zn1 85.31(12) . . ?
N14 C12 S13 122.2(3) . . ?
N14 C12 S11 120.8(3) . . ?
S13 C12 S11 117.0(2) . . ?
C12 S13 Zn1 81.68(12) . . ?
C12 N14 C31 121.9(3) . . ?
C12 N14 C21 122.7(3) . . ?
C31 N14 C21 115.4(3) . . ?
N14 C21 C22 112.0(3) . . ?
N14 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N14 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 117.2(4) . . ?
C27 C22 C21 121.9(4) . . ?
C23 C22 C21 120.9(4) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 O28 124.9(4) . . ?
C26 C25 C24 119.1(5) . . ?
O28 C25 C24 116.0(5) . . ?
C25 C26 C27 119.2(4) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C22 122.4(4) . . ?
C26 C27 H27 118.8 . . ?
C22 C27 H27 118.8 . . ?
C25 O28 C29 117.9(4) . . ?
O28 C29 H29A 109.5 . . ?
O28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N14 C31 C32 112.3(3) . . ?
N14 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N14 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N33 C32 C31 112.4(3) . . ?
N33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
N33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C34 N33 C32 112.9(3) . . ?
C34 N33 C38 107.8(3) . . ?
C32 N33 C38 111.8(3) . . ?
N33 C34 C35 110.7(3) . . ?
N33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
N33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
O36 C35 C34 112.6(4) . . ?
O36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
O36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 O36 C37 109.5(3) . . ?
O36 C37 C38 111.6(3) . . ?
O36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
O36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
N33 C38 C37 108.4(4) . . ?
N33 C38 H38A 110.0 . . ?
C37 C38 H38A 110.0 . . ?
N33 C38 H38B 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C42 S41 Zn1 105.45(10) . . ?
N44 C42 S43 121.6(3) . . ?
N44 C42 S41 119.7(3) . . ?
S43 C42 S41 118.7(2) . . ?
C42 S43 Zn1 95.32(13) . 2_676 ?
C42 N44 C61 123.4(3) . . ?
C42 N44 C51 122.1(3) . . ?
C61 N44 C51 114.5(3) . . ?
N44 C51 C52 113.6(3) . . ?
N44 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
N44 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C57 C52 C53 118.1(3) . . ?
C57 C52 C51 122.9(3) . . ?
C53 C52 C51 118.9(3) . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C53 120.7(4) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 O58 124.4(4) . . ?
C56 C55 C54 119.4(3) . . ?
O58 C55 C54 116.3(4) . . ?
C55 C56 C57 119.9(3) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C52 C57 C56 121.3(3) . . ?
C52 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C55 O58 C59 118.4(3) . . ?
O58 C59 H59A 109.5 . . ?
O58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N44 C61 C62 111.1(3) . . ?
N44 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
N44 C61 H61B 109.4 . . ?
C62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
N63 C62 C61 109.9(3) . . ?
N63 C62 H62A 109.7 . . ?
C61 C62 H62A 109.7 . . ?
N63 C62 H62B 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C64 N63 C68 108.3(3) . . ?
C64 N63 C62 111.1(3) . . ?
C68 N63 C62 111.9(3) . . ?
N63 C64 C65 111.8(4) . . ?
N63 C64 H64A 109.3 . . ?
C65 C64 H64A 109.3 . . ?
N63 C64 H64B 109.3 . . ?
C65 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
O66 C65 C64 110.0(4) . . ?
O66 C65 H65A 109.7 . . ?
C64 C65 H65A 109.7 . . ?
O66 C65 H65B 109.7 . . ?
C64 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
C65 O66 C67 110.6(4) . . ?
O66 C67 C68 111.6(4) . . ?
O66 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
O66 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
N63 C68 C67 110.4(4) . . ?
N63 C68 H68A 109.6 . . ?
C67 C68 H68A 109.6 . . ?
N63 C68 H68B 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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 1435792'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             17-01-20
_chemical_formula_sum            'C52 H56 Fe4 N4 S8 Zn2'
_chemical_formula_weight         1347.620
_refine_ls_R_factor_all          0.121
_cell_length_a                   10.5438(7)
_cell_length_b                   7.5134(5)
_cell_length_c                   33.117(2)
_cell_angle_alpha                90.000
_cell_angle_beta                 98.434(2)
_cell_angle_gamma                90.000
_cell_volume                     2595.1(3)
_cell_formula_units_Z            2
_symmetry_int_tables_number      13
_symmetry_space_group_name_H-M   P2/N

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Zn ? 1.200
Fe ? 1.200
S ? 1.200
C ? 1.200
N ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Zn1 Zn 0.4384(2) 0.1418(2) 0.7306(0) 1.000 ? ? ? d Uani 0.0189(4)
Fe1 Fe 0.8860(2) 0.2973(3) 0.5761(1) 1.000 ? ? ? d Uani 0.0143(5)
Fe2 Fe 0.1235(2) -0.2485(3) 0.9282(1) 1.000 ? ? ? d Uani 0.0141(5)
S11 S 0.6133(4) 0.1137(5) 0.6920(1) 1.000 ? ? ? d Uani 0.0245(8)
S13 S 0.5217(3) 0.4321(5) 0.7305(1) 1.000 ? ? ? d Uani 0.0212(8)
C12 C 0.6291(13) 0.338(2) 0.7008(4) 1.000 ? ? ? d Uani 0.022(3)
N14 N 0.711(1) 0.4406(16) 0.6851(3) 1.000 ? ? ? d Uani 0.015(2)
C15 C 0.7191(14) 0.634(2) 0.6901(5) 1.000 ? ? ? d Uani 0.025(3)
H15A H 0.6666 0.6902 0.6676 1.000 ? ? ? calc Uiso 0.03800
H15B H 0.8065 0.6710 0.6908 1.000 ? ? ? calc Uiso 0.03800
H15C H 0.6896 0.6667 0.7151 1.000 ? ? ? calc Uiso 0.03800
C16 C 0.8097(14) 0.359(2) 0.6625(4) 1.000 ? ? ? d Uani 0.025(3)
H16A H 0.8001 0.2304 0.6624 1.000 ? ? ? calc Uiso 0.03100
H16B H 0.8945 0.3870 0.6766 1.000 ? ? ? calc Uiso 0.03100
C21 C 0.7052(13) 0.365(2) 0.5860(5) 1.000 ? ? ? d Uani 0.026(3)
H21 H 0.6378 0.2868 0.5879 1.000 ? ? ? calc Uiso 0.03100
C22 C 0.7982(13) 0.424(2) 0.6188(4) 1.000 ? ? ? d Uani 0.022(3)
C23 C 0.8809(15) 0.542(2) 0.6028(5) 1.000 ? ? ? d Uani 0.026(3)
H23 H 0.9493 0.6031 0.6177 1.000 ? ? ? calc Uiso 0.03200
C24 C 0.8435(15) 0.553(2) 0.5613(5) 1.000 ? ? ? d Uani 0.026(3)
H24 H 0.8840 0.6207 0.5434 1.000 ? ? ? calc Uiso 0.03100
C25 C 0.7349(13) 0.4467(19) 0.5500(4) 1.000 ? ? ? d Uani 0.021(3)
H25 H 0.6906 0.4324 0.5238 1.000 ? ? ? calc Uiso 0.02500
C31 C 0.8938(16) 0.032(2) 0.5719(6) 1.000 ? ? ? d Uani 0.041(5)
H31 H 0.8251 -0.0438 0.5734 1.000 ? ? ? calc Uiso 0.05000
C32 C 0.9806(14) 0.088(2) 0.6051(5) 1.000 ? ? ? d Uani 0.025(3)
H32 H 0.9811 0.0561 0.6323 1.000 ? ? ? calc Uiso 0.03100
C33 C 1.0677(13) 0.2014(19) 0.5895(4) 1.000 ? ? ? d Uani 0.020(3)
H33 H 1.1368 0.2582 0.6050 1.000 ? ? ? calc Uiso 0.02400
C34 C 1.0338(12) 0.216(2) 0.5465(4) 1.000 ? ? ? d Uani 0.019(3)
H34 H 1.0754 0.2840 0.5290 1.000 ? ? ? calc Uiso 0.02300
C35 C 0.9243(13) 0.1065(18) 0.5354(5) 1.000 ? ? ? d Uani 0.021(3)
H35 H 0.8812 0.0877 0.5092 1.000 ? ? ? calc Uiso 0.02600
S41 S 0.4675(3) -0.0867(5) 0.7774(1) 1.000 ? ? ? d Uani 0.0234(8)
S43 S 0.2714(3) 0.1507(5) 0.8050(1) 1.000 ? ? ? d Uani 0.0190(8)
C42 C 0.3378(15) -0.0706(19) 0.8008(4) 1.000 ? ? ? d Uani 0.020(3)
N44 N 0.2795(11) -0.2057(15) 0.8143(3) 1.000 ? ? ? d Uani 0.017(2)
C45 C 0.3194(13) -0.389(2) 0.8072(4) 1.000 ? ? ? d Uani 0.020(3)
H45A H 0.3539 -0.3949 0.7819 1.000 ? ? ? calc Uiso 0.03000
H45B H 0.2466 -0.4672 0.8057 1.000 ? ? ? calc Uiso 0.03000
H45C H 0.3837 -0.4261 0.8292 1.000 ? ? ? calc Uiso 0.03000
C46 C 0.1717(14) -0.195(2) 0.8387(4) 1.000 ? ? ? d Uani 0.021(3)
H46A H 0.0935 -0.2370 0.8224 1.000 ? ? ? calc Uiso 0.02500
H46B H 0.1586 -0.0715 0.8459 1.000 ? ? ? calc Uiso 0.02500
C51 C 0.3000(13) -0.270(2) 0.9106(4) 1.000 ? ? ? d Uani 0.022(3)
H51 H 0.3627 -0.1824 0.9118 1.000 ? ? ? calc Uiso 0.02600
C52 C 0.2857(13) -0.396(2) 0.9417(4) 1.000 ? ? ? d Uani 0.020(3)
H52 H 0.3379 -0.4048 0.9669 1.000 ? ? ? calc Uiso 0.02500
C53 C 0.1779(14) -0.507(2) 0.9279(5) 1.000 ? ? ? d Uani 0.024(3)
H53 H 0.1474 -0.6004 0.9424 1.000 ? ? ? calc Uiso 0.02800
C54 C 0.1259(14) -0.4491(19) 0.8878(4) 1.000 ? ? ? d Uani 0.022(3)
H54 H 0.0553 -0.4988 0.8716 1.000 ? ? ? calc Uiso 0.02600
C55 C 0.1991(13) -0.304(2) 0.8767(5) 1.000 ? ? ? d Uani 0.023(3)
C61 C 0.1149(17) 0.007(2) 0.9495(5) 1.000 ? ? ? d Uani 0.034(4)
H61 H 0.1789 0.0924 0.9505 1.000 ? ? ? calc Uiso 0.04100
C62 C 0.0976(14) -0.1113(19) 0.9801(5) 1.000 ? ? ? d Uani 0.022(3)
H62 H 0.1484 -0.1189 1.0055 1.000 ? ? ? calc Uiso 0.02700
C63 C -0.0114(14) -0.220(2) 0.9662(5) 1.000 ? ? ? d Uani 0.026(3)
H63 H -0.0438 -0.3094 0.9813 1.000 ? ? ? calc Uiso 0.03100
C64 C -0.0615(15) -0.172(3) 0.9262(5) 1.000 ? ? ? d Uani 0.037(4)
H64 H -0.1307 -0.2237 0.9097 1.000 ? ? ? calc Uiso 0.04400
C65 C 0.0151(19) -0.027(2) 0.9158(5) 1.000 ? ? ? d Uani 0.040(5)
H65 H 0.0027 0.0348 0.8912 1.000 ? ? ? calc Uiso 0.04800


#loop_
#_geom_bond_atom_site_symbol_1
#_geom_bond_atom_site_symbol_2
#_geom_bond_site_symmetry_1
#_geom_bond_site_symmetry_2
#_geom_bond_distance
#_geom_bond_publ_flag
#Zn1 S41
#Zn1 S43
#Zn1 S13
#Zn1 S11
#Fe1 C31
#Fe1 C24
#Fe1 C32
#Fe1 C33
#Fe1 C25
#Fe1 C22
#Fe1 C21
#Fe1 C35
#Fe1 C23
#Fe1 C34
#Fe2 C54
#Fe2 C65
#Fe2 C64
#Fe2 C55
#Fe2 C53
#Fe2 C52
#Fe2 C51
#Fe2 C63
#Fe2 C61
#Fe2 C62
#S11 C12
#S13 C12
#C12 N14
#N14 C15
#N14 C16
#C15 H15A
#C15 H15B
#C15 H15C
#C16 C22
#C16 H16A
#C16 H16B
#C21 C25
#C21 C22
#C21 H21
#C22 C23
#C23 C24
#C23 H23
#C24 C25
#C24 H24
#C25 H25
#C31 C32
#C31 C35
#C31 H31
#C32 C33
#C32 H32
#C33 C34
#C33 H33
#C34 C35
#C34 H34
#C35 H35
#S41 C42
#S43 C42
#S43 Zn1
#C42 N44
#N44 C46
#CN44 C45
#N44 C46
#C45 H45A
#C45 H45B
#C45 H45C
#C46 C55
#C46 H46A
#C46 H46B
#C51 C52
#C51 C55
#C51 H51
#C52 C53
#C52 H52
#C53 C54
#C53 H53
#C54 C55
#C54 H54
#C61 C62
#C61 C65
#C61 H61
#C62 C63
#C62 H62
#C63 C64
#C63 H63
#C64 C65
#C64 H64
#C65 H65

#loop_
#_geom_angle_atom_site_symbol_1
#_geom_angle_atom_site_symbol_2
#_geom_angle_atom_site_symbol_3
#_geom_angle_site_symmetry_1
#_geom_angle_site_symmetry_2
#_geom_angle_site_symmetry_3
#_geom_angle
#_geom_angle_publ_flag
#S41 Zn1
#S41 Zn1
#S43 Zn1
#S41 Zn1
#S43 Zn1
#S13 Zn1
#C31 Fe1
#C31 Fe1
#C24 Fe1
#C31 Fe1
#C24 Fe1
#C32 Fe1
#C31 Fe1
#C24 Fe1
#C32 Fe1
#C33 Fe1
#C31 Fe1
#C24 Fe1
#C32 Fe1
#C33 Fe1
#C25 Fe1
#C31 Fe1
#C24 Fe1
#C32 Fe1
#C33 Fe1
#C25 Fe1
#C22 Fe1
#C31 Fe1
#C24 Fe1
#C32 Fe1
#C33 Fe1
#C25 Fe1
#C22 Fe1
#C21 Fe1
#C31 Fe1
#C24 Fe1
#C32 Fe1
#C33 Fe1
#C25 Fe1
#C22 Fe1
#C21 Fe1
#C35 Fe1
#C31 Fe1
#C24 Fe1
#C32 Fe1
#C33 Fe1
#C25 Fe1
#C22 Fe1
#C21 Fe1
#C35 Fe1
#C23 Fe1
#C54 Fe2
#C54 Fe2
#C65 Fe2
#C54 Fe2
#C65 Fe2
#C64 Fe2
#C54 Fe2
#C65 Fe2
#C64 Fe2
#C55 Fe2
#C54 Fe2
#C65 Fe2
#C64 Fe2
#C55 Fe2
#C53 Fe2
#C54 Fe2
#C65 Fe2
#C64 Fe2
#C55 Fe2
#C53 Fe2
#C52 Fe2
#C54 Fe2
#C65 Fe2
#C64 Fe2
#C55 Fe2
#C53 Fe2
#C52 Fe2
#C51 Fe2
#C54 Fe2
#C65 Fe2
#C64 Fe2
#C55 Fe2
#C53 Fe2
#C52 Fe2
#C51 Fe2
#C63 Fe2
#C54 Fe2
#C65 Fe2
#C64 Fe2
#C55 Fe2
#C53 Fe2
#C52 Fe2
#C51 Fe2
#C63 Fe2
#C61 Fe2
#C12 S11
#C12 S13
#N14 C12
#N14 C12
#S11 C12
#C12 N14
#C12 N14
#C15 N14
#N14 C15
#N14 C15
#H15A C15
#N14 C15
#H15A C15
#H15B C15
#N14 C16
#N14 C16
#C22 C16
#N14 C16
#C22 C16
#H16A C16
#C25 C21
#C25 C21
#C22 C21
#C25 C21
#C22 C21
#Fe1 C21
#C23 C22
#C23 C22
#C21 C22
#C23 C22
#C21 C22
#C16 C22
#C24 C23
#C24 C23
#C22 C23
#C24 C23
#C22 C23
#Fe1 C23
#C23 C24
#C23 C24
#C25 C24
#C23 C24
#C25 C24
#Fe1 C24
#C24 C25
#C24 C25
#C21 C25
#C24 C25
#C21 C25
#Fe1 C25
#C32 C31
#C32 C31
#C35 C31
#C32 C31
#C35 C31
#Fe1 C31
#C31 C32
#C31 C32
#C33 C32
#C31 C32
#C33 C32
#Fe1 C32
#C32 C33
#C32 C33
#C34 C33
#C32 C33
#C34 C33
#Fe1 C33
#C35 C34
#C35 C34
#C33 C34
#C35 C34
#C33 C34
#Fe1 C34
#C31 C35
#C31 C35
#C34 C35
#C31 C35
#C34 C35
#Fe1 C35
#C42 S41
#C42 S43
#N44 C42
#N44 C42
#S41 C42
#C42 N44
#C42 N44
#C45 N44
#N44 C45
#N44 C45
#H45A C45
#N44 C45
#H45A C45
#H45B C45
#N44 C46
#N44 C46
#C55 C46
#N44 C46
#C55 C46
#H46A C46
#C52 C51
#C52 C51
#C55 C51
#C52 C51
#C55 C51
#Fe2 C51
#C51 C52
#C51 C52
#C53 C52
#C51 C52
#C53 C52
#Fe2 C52
#C54 C53
#C54 C53
#C52 C53
#C54 C53
#C52 C53
#Fe2 C53
#C55 C54
#C55 C54
#C53 C54
#C55 C54
#C53 C54
#Fe2 C54
#C54 C55
#C54 C55
#C51 C55
#C54 C55
#C51 C55
#C46 C55
#C62 C61
#C62 C61
#C65 C61
#C62 C61
#C65 C61
#Fe2 C61
#C61 C62
#C61 C62
#C63 C62
#C61 C62
#C63 C62
#Fe2 C62
#C64 C63
#C64 C63
#C62 C63
#C64 C63
#C62 C63
#Fe2 C63
#C63 C64
#C63 C64
#C65 C64
#C63 C64
#C65 C64
#Fe2 C64
#C64 C65
#C64 C65
#C61 C65
#C64 C65
#C61 C65
#Fe2 C65

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1435793'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 N4 O12 S8 Zn2'
_chemical_formula_weight         1356.20

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                   9.9333(3)
_cell_length_b                   10.5817(5)
_cell_length_c                   14.2151(5)
_cell_angle_alpha                77.288(4)
_cell_angle_beta                 86.203(3)
_cell_angle_gamma                87.734(3)
_cell_volume                     1453.86(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11150
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      27.49

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    1.177

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  1.000

_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       'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            11500
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6389
_reflns_number_gt                4487
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_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)+(0.0562P)²+0.0568P] 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         6389
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Zn1 Zn 0.54183(4) 0.68119(4) -0.03262(3) 0.04535(13) Uani 1 1 d . . .
S11 S 0.77158(8) 0.70491(8) -0.07672(6) 0.0468(2) Uani 1 1 d . . .
C12 C 0.7239(3) 0.8570(3) -0.1400(2) 0.0371(7) Uani 1 1 d . . .
S13 S 0.55746(8) 0.90487(8) -0.12644(6) 0.0480(2) Uani 1 1 d . . .
N14 N 0.8121(2) 0.9330(2) -0.19776(17) 0.0390(6) Uani 1 1 d . . .
C21 C 0.9545(3) 0.8899(3) -0.2137(2) 0.0441(7) Uani 1 1 d . . .
H21A H 0.9574 0.7966 -0.2065 0.053 Uiso 1 1 calc R . .
H21B H 0.9854 0.9281 -0.2796 0.053 Uiso 1 1 calc R . .
C22 C 1.0482(3) 0.9239(3) -0.1477(2) 0.0430(7) Uani 1 1 d . . .
C23 C 1.1312(4) 0.8564(4) -0.0846(3) 0.0621(9) Uani 1 1 d . . .
H23 H 1.1422 0.7667 -0.0687 0.075 Uiso 1 1 calc R . .
C24 C 1.1998(4) 0.9464(4) -0.0462(3) 0.0703(11) Uani 1 1 d . . .
H24 H 1.2648 0.9272 -0.0006 0.084 Uiso 1 1 calc R . .
C25 C 1.1552(4) 1.0597(4) -0.0862(3) 0.0694(11) Uani 1 1 d . . .
H25 H 1.1826 1.1366 -0.0728 0.083 Uiso 1 1 calc R . .
O26 O 1.0620(2) 1.0519(2) -0.15105(18) 0.0615(6) Uani 1 1 d . . .
C31 C 0.7805(3) 1.0669(3) -0.2479(2) 0.0442(7) Uani 1 1 d . . .
H31A H 0.8399 1.1249 -0.2274 0.053 Uiso 1 1 calc R . .
H31B H 0.6886 1.0894 -0.2290 0.053 Uiso 1 1 calc R . .
C32 C 0.7950(3) 1.0872(3) -0.3556(2) 0.0439(7) Uani 1 1 d . . .
C33 C 0.8954(3) 1.1652(4) -0.4077(3) 0.0573(9) Uani 1 1 d . . .
H33 H 0.9564 1.2011 -0.3747 0.069 Uiso 1 1 calc R . .
C34 C 0.9075(3) 1.1913(4) -0.5082(3) 0.0649(10) Uani 1 1 d . . .
H34 H 0.9753 1.2435 -0.5427 0.078 Uiso 1 1 calc R . .
C35 C 0.8172(3) 1.1381(3) -0.5535(3) 0.0528(8) Uani 1 1 d . . .
O36 O 0.8023(2) 1.1559(3) -0.65148(17) 0.0663(7) Uani 1 1 d . . .
C37 C 0.6978(4) 1.0742(4) -0.6615(3) 0.0718(11) Uani 1 1 d . . .
H37A H 0.7342 1.0036 -0.6897 0.086 Uiso 1 1 calc R . .
H37B H 0.6317 1.1226 -0.7035 0.086 Uiso 1 1 calc R . .
O38 O 0.6360(3) 1.0244(3) -0.56757(18) 0.0662(7) Uani 1 1 d . . .
C39 C 0.7167(3) 1.0601(3) -0.5037(2) 0.0467(8) Uani 1 1 d . . .
C40 C 0.7030(3) 1.0328(3) -0.4046(2) 0.0461(8) Uani 1 1 d . . .
H40 H 0.6350 0.9800 -0.3713 0.055 Uiso 1 1 calc R . .
S41 S 0.43410(7) 0.55528(8) -0.12318(6) 0.0438(2) Uani 1 1 d . . .
C42 C 0.5713(3) 0.4684(3) -0.1634(2) 0.0397(7) Uani 1 1 d . . .
S43 S 0.59770(10) 0.31142(8) -0.10283(6) 0.0559(2) Uani 1 1 d . . .
N44 N 0.6494(2) 0.5185(2) -0.24006(17) 0.0387(6) Uani 1 1 d . . .
C51 C 0.7612(3) 0.4415(3) -0.2766(2) 0.0448(7) Uani 1 1 d . . .
H51A H 0.7380 0.3508 -0.2602 0.054 Uiso 1 1 calc R . .
H51B H 0.7699 0.4680 -0.3464 0.054 Uiso 1 1 calc R . .
C52 C 0.8932(3) 0.4551(3) -0.2377(2) 0.0442(7) Uani 1 1 d . . .
C53 C 0.9564(4) 0.3914(4) -0.1629(3) 0.0731(12) Uani 1 1 d . . .
H53 H 0.9251 0.3192 -0.1181 0.088 Uiso 1 1 calc R . .
C54 C 1.0804(4) 0.4517(4) -0.1624(3) 0.0789(12) Uani 1 1 d . . .
H54 H 1.1468 0.4252 -0.1186 0.095 Uiso 1 1 calc R . .
C55 C 1.0843(4) 0.5503(4) -0.2342(4) 0.0774(12) Uani 1 1 d . . .
H55 H 1.1545 0.6082 -0.2497 0.093 Uiso 1 1 calc R . .
O56 O 0.9695(3) 0.5574(3) -0.2844(2) 0.0764(8) Uani 1 1 d . . .
C61 C 0.6406(3) 0.6542(3) -0.2939(2) 0.0426(7) Uani 1 1 d . . .
H61A H 0.7281 0.6930 -0.2969 0.051 Uiso 1 1 calc R . .
H61B H 0.5767 0.7020 -0.2595 0.051 Uiso 1 1 calc R . .
C62 C 0.5970(3) 0.6656(3) -0.3952(2) 0.0393(7) Uani 1 1 d . . .
C63 C 0.4669(3) 0.6371(3) -0.4098(2) 0.0450(7) Uani 1 1 d . . .
H63 H 0.4071 0.6099 -0.3566 0.054 Uiso 1 1 calc R . .
C64 C 0.4227(3) 0.6480(3) -0.5022(2) 0.0518(8) Uani 1 1 d . . .
H64 H 0.3349 0.6287 -0.5119 0.062 Uiso 1 1 calc R . .
C65 C 0.5130(3) 0.6877(3) -0.5769(2) 0.0463(8) Uani 1 1 d . . .
O66 O 0.4935(3) 0.7083(3) -0.67436(17) 0.0701(7) Uani 1 1 d . . .
C67 C 0.6212(5) 0.7429(5) -0.7220(3) 0.0820(13) Uani 1 1 d . . .
H67A H 0.6546 0.6770 -0.7560 0.098 Uiso 1 1 calc R . .
H67B H 0.6132 0.8245 -0.7686 0.098 Uiso 1 1 calc R . .
O68 O 0.7116(3) 0.7546(3) -0.65170(18) 0.0856(9) Uani 1 1 d . . .
C69 C 0.6427(4) 0.7154(3) -0.5632(2) 0.0539(9) Uani 1 1 d . . .
C70 C 0.6877(3) 0.7054(3) -0.4734(2) 0.0531(9) Uani 1 1 d . . .
H70 H 0.7761 0.7246 -0.4649 0.064 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S43 2.3105(9) 2_665 ?
Zn1 S11 2.3348(9) . ?
Zn1 S41 2.3723(8) . ?
Zn1 S13 2.4530(9) . ?
S11 C12 1.727(3) . ?
C12 N14 1.326(4) . ?
C12 S13 1.721(3) . ?
N14 C31 1.472(4) . ?
N14 C21 1.486(3) . ?
C21 C22 1.472(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.328(5) . ?
C22 O26 1.356(4) . ?
C23 C24 1.413(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.284(5) . ?
C24 H24 0.9300 . ?
C25 O26 1.366(4) . ?
C25 H25 0.9300 . ?
C31 C32 1.497(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.387(4) . ?
C32 C40 1.398(4) . ?
C33 C34 1.392(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.345(5) . ?
C34 H34 0.9300 . ?
C35 C39 1.376(4) . ?
C35 O36 1.382(4) . ?
O36 C37 1.411(4) . ?
C37 O38 1.430(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
O38 C39 1.372(4) . ?
C39 C40 1.373(4) . ?
C40 H40 0.9300 . ?
S41 C42 1.749(3) . ?
C42 N44 1.318(4) . ?
C42 S43 1.714(3) . ?
S43 Zn1 2.3105(9) 2_665 ?
N44 C61 1.473(4) . ?
N44 C51 1.485(4) . ?
C51 C52 1.480(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.310(5) . ?
C52 O56 1.367(4) . ?
C53 C54 1.410(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.288(6) . ?
C54 H54 0.9300 . ?
C55 O56 1.376(5) . ?
C55 H55 0.9300 . ?
C61 C62 1.509(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.378(4) . ?
C62 C70 1.385(4) . ?
C63 C64 1.392(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.347(4) . ?
C64 H64 0.9300 . ?
C65 C69 1.369(4) . ?
C65 O66 1.380(4) . ?
O66 C67 1.420(5) . ?
C67 O68 1.414(5) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
O68 C69 1.380(4) . ?
C69 C70 1.361(4) . ?
C70 H70 0.9300 . ?

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
S43 Zn1 S11 136.50(4) 2_665 . ?
S43 Zn1 S41 107.35(3) 2_665 . ?
S11 Zn1 S41 112.70(3) . . ?
S43 Zn1 S13 106.45(3) 2_665 . ?
S11 Zn1 S13 75.94(3) . . ?
S41 Zn1 S13 109.15(3) . . ?
C12 S11 Zn1 84.87(10) . . ?
N14 C12 S13 121.5(2) . . ?
N14 C12 S11 121.1(2) . . ?
S13 C12 S11 117.47(17) . . ?
C12 S13 Zn1 81.37(11) . . ?
C12 N14 C31 123.7(2) . . ?
C12 N14 C21 121.8(3) . . ?
C31 N14 C21 114.5(2) . . ?
C22 C21 N14 114.4(2) . . ?
C22 C21 H21A 108.7 . . ?
N14 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
N14 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 O26 108.7(3) . . ?
C23 C22 C21 134.4(3) . . ?
O26 C22 C21 116.9(3) . . ?
C22 C23 C24 107.2(4) . . ?
C22 C23 H23 126.4 . . ?
C24 C23 H23 126.4 . . ?
C25 C24 C23 106.9(4) . . ?
C25 C24 H24 126.5 . . ?
C23 C24 H24 126.5 . . ?
C24 C25 O26 110.8(3) . . ?
C24 C25 H25 124.6 . . ?
O26 C25 H25 124.6 . . ?
C22 O26 C25 106.4(3) . . ?
N14 C31 C32 113.3(2) . . ?
N14 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N14 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C40 119.6(3) . . ?
C33 C32 C31 120.3(3) . . ?
C40 C32 C31 120.0(3) . . ?
C32 C33 C34 121.7(3) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 117.4(3) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C34 C35 C39 122.2(3) . . ?
C34 C35 O36 128.4(3) . . ?
C39 C35 O36 109.3(3) . . ?
C35 O36 C37 106.2(3) . . ?
O36 C37 O38 108.0(3) . . ?
O36 C37 H37A 110.1 . . ?
O38 C37 H37A 110.1 . . ?
O36 C37 H37B 110.1 . . ?
O38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C39 O38 C37 105.8(3) . . ?
O38 C39 C40 128.6(3) . . ?
O38 C39 C35 109.8(3) . . ?
C40 C39 C35 121.5(3) . . ?
C39 C40 C32 117.6(3) . . ?
C39 C40 H40 121.2 . . ?
C32 C40 H40 121.2 . . ?
C42 S41 Zn1 101.44(9) . . ?
N44 C42 S43 120.2(2) . . ?
N44 C42 S41 122.0(2) . . ?
S43 C42 S41 117.75(17) . . ?
C42 S43 Zn1 97.58(10) . 2_665 ?
C42 N44 C61 124.6(2) . . ?
C42 N44 C51 121.5(3) . . ?
C61 N44 C51 113.8(2) . . ?
C52 C51 N44 114.1(2) . . ?
C52 C51 H51A 108.7 . . ?
N44 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
N44 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C53 C52 O56 108.7(3) . . ?
C53 C52 C51 134.1(3) . . ?
O56 C52 C51 117.1(3) . . ?
C52 C53 C54 108.0(4) . . ?
C52 C53 H53 126.0 . . ?
C54 C53 H53 126.0 . . ?
C55 C54 C53 107.0(4) . . ?
C55 C54 H54 126.5 . . ?
C53 C54 H54 126.5 . . ?
C54 C55 O56 110.1(4) . . ?
C54 C55 H55 124.9 . . ?
O56 C55 H55 124.9 . . ?
C52 O56 C55 106.1(3) . . ?
N44 C61 C62 112.3(2) . . ?
N44 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
N44 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
C63 C62 C70 120.1(3) . . ?
C63 C62 C61 120.0(3) . . ?
C70 C62 C61 119.9(3) . . ?
C62 C63 C64 121.6(3) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C65 C64 C63 117.0(3) . . ?
C65 C64 H64 121.5 . . ?
C63 C64 H64 121.5 . . ?
C64 C65 C69 121.9(3) . . ?
C64 C65 O66 128.1(3) . . ?
C69 C65 O66 110.1(3) . . ?
C65 O66 C67 105.6(3) . . ?
O68 C67 O66 108.4(3) . . ?
O68 C67 H67A 110.0 . . ?
O66 C67 H67A 110.0 . . ?
O68 C67 H67B 110.0 . . ?
O66 C67 H67B 110.0 . . ?
H67A C67 H67B 108.4 . . ?
C69 O68 C67 106.2(3) . . ?
C70 C69 C65 122.0(3) . . ?
C70 C69 O68 128.7(3) . . ?
C65 C69 O68 109.3(3) . . ?
C69 C70 C62 117.5(3) . . ?
C69 C70 H70 121.3 . . ?
C62 C70 H70 121.3 . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.066
